Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1504. 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 06-Mar-2017 ****************************************** %chk=H:\transition part 2\reactants endo TS B3LPY.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60065 0.70526 1.45202 C -0.59997 -0.70267 1.45313 C -0.98993 -1.35652 0.29209 C -2.08065 -0.77232 -0.57362 C -2.08127 0.77024 -0.57495 C -0.99129 1.35689 0.29001 H -0.13905 1.25153 2.26931 H -0.13799 -1.24724 2.27133 H -0.83513 -2.42994 0.19097 H -2.01781 -1.15889 -1.60763 H -2.01857 1.15505 -1.60963 H -0.83743 2.43026 0.18705 H -3.05509 1.13583 -0.18382 H -3.05407 -1.13803 -0.18163 C 2.4039 0.00012 0.32818 H 2.23737 0.00034 1.41333 H 3.44951 0.00016 -0.00414 C 0.62244 -0.69996 -0.95555 H 0.29478 -1.41486 -1.68591 C 0.62251 0.69941 -0.95614 H 0.29518 1.4139 -1.68701 O 1.74909 1.16421 -0.24416 O 1.74937 -1.1643 -0.24375 Add virtual bond connecting atoms C18 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms C20 and C6 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4079 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3883 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.086 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3884 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.086 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5101 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0892 calculate D2E/DX2 analytically ! ! R8 R(3,18) 2.1418 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5426 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1057 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1113 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5101 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1113 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0892 calculate D2E/DX2 analytically ! ! R16 R(6,20) 2.1423 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0979 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.0972 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4531 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4531 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0732 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.3994 calculate D2E/DX2 analytically ! ! R23 R(18,23) 1.4115 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.0732 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.4114 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0439 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1462 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.889 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.0439 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1477 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.8884 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0059 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.1208 calculate D2E/DX2 analytically ! ! A9 A(2,3,18) 97.5464 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5102 calculate D2E/DX2 analytically ! ! A11 A(4,3,18) 95.233 calculate D2E/DX2 analytically ! ! A12 A(9,3,18) 98.1071 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.808 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 111.0881 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.6472 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.4159 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.2108 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.3427 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8114 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.4149 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.2096 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 111.0918 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.6441 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.3405 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.0112 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.1257 calculate D2E/DX2 analytically ! ! A27 A(1,6,20) 97.519 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5085 calculate D2E/DX2 analytically ! ! A29 A(5,6,20) 95.2397 calculate D2E/DX2 analytically ! ! A30 A(12,6,20) 98.1081 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 116.3559 calculate D2E/DX2 analytically ! ! A32 A(16,15,22) 108.7116 calculate D2E/DX2 analytically ! ! A33 A(16,15,23) 108.7167 calculate D2E/DX2 analytically ! ! A34 A(17,15,22) 108.0669 calculate D2E/DX2 analytically ! ! A35 A(17,15,23) 108.0651 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 106.497 calculate D2E/DX2 analytically ! ! A37 A(3,18,19) 87.8449 calculate D2E/DX2 analytically ! ! A38 A(3,18,20) 107.8682 calculate D2E/DX2 analytically ! ! A39 A(3,18,23) 101.9142 calculate D2E/DX2 analytically ! ! A40 A(19,18,20) 131.7464 calculate D2E/DX2 analytically ! ! A41 A(19,18,23) 111.5799 calculate D2E/DX2 analytically ! ! A42 A(20,18,23) 109.2167 calculate D2E/DX2 analytically ! ! A43 A(6,20,18) 107.8552 calculate D2E/DX2 analytically ! ! A44 A(6,20,21) 87.8255 calculate D2E/DX2 analytically ! ! A45 A(6,20,22) 101.9337 calculate D2E/DX2 analytically ! ! A46 A(18,20,21) 131.7598 calculate D2E/DX2 analytically ! ! A47 A(18,20,22) 109.2168 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 111.576 calculate D2E/DX2 analytically ! ! A49 A(15,22,20) 107.1308 calculate D2E/DX2 analytically ! ! A50 A(15,23,18) 107.1281 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0035 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.1261 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.1136 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0089 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 35.4162 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -169.0558 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,20) -65.1059 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -155.5512 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.0231 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,20) 103.9267 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -35.4297 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 169.0647 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,18) 65.1001 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 155.5319 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.0264 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,18) -103.9383 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 33.7204 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 158.3141 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -86.8344 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -169.6928 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -45.0991 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 69.7524 calculate D2E/DX2 analytically ! ! D23 D(18,3,4,5) -68.1197 calculate D2E/DX2 analytically ! ! D24 D(18,3,4,10) 56.474 calculate D2E/DX2 analytically ! ! D25 D(18,3,4,14) 171.3254 calculate D2E/DX2 analytically ! ! D26 D(2,3,18,19) 169.317 calculate D2E/DX2 analytically ! ! D27 D(2,3,18,20) -57.2155 calculate D2E/DX2 analytically ! ! D28 D(2,3,18,23) 57.711 calculate D2E/DX2 analytically ! ! D29 D(4,3,18,19) -69.4377 calculate D2E/DX2 analytically ! ! D30 D(4,3,18,20) 64.0298 calculate D2E/DX2 analytically ! ! D31 D(4,3,18,23) 178.9563 calculate D2E/DX2 analytically ! ! D32 D(9,3,18,19) 47.2987 calculate D2E/DX2 analytically ! ! D33 D(9,3,18,20) -179.2338 calculate D2E/DX2 analytically ! ! D34 D(9,3,18,23) -64.3073 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0156 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 124.9514 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -119.6692 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -124.9761 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.009 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 115.3703 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 119.6406 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -115.3923 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.013 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -33.6946 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 169.6957 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,20) 68.1185 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -158.2923 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 45.0979 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,20) -56.4793 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 86.8587 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -69.751 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,20) -171.3283 calculate D2E/DX2 analytically ! ! D53 D(1,6,20,18) 57.2989 calculate D2E/DX2 analytically ! ! D54 D(1,6,20,21) -169.2304 calculate D2E/DX2 analytically ! ! D55 D(1,6,20,22) -57.6317 calculate D2E/DX2 analytically ! ! D56 D(5,6,20,18) -63.9482 calculate D2E/DX2 analytically ! ! D57 D(5,6,20,21) 69.5225 calculate D2E/DX2 analytically ! ! D58 D(5,6,20,22) -178.8787 calculate D2E/DX2 analytically ! ! D59 D(12,6,20,18) 179.3157 calculate D2E/DX2 analytically ! ! D60 D(12,6,20,21) -47.2137 calculate D2E/DX2 analytically ! ! D61 D(12,6,20,22) 64.3851 calculate D2E/DX2 analytically ! ! D62 D(16,15,22,20) -108.2268 calculate D2E/DX2 analytically ! ! D63 D(17,15,22,20) 124.651 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,20) 8.7515 calculate D2E/DX2 analytically ! ! D65 D(16,15,23,18) 108.2055 calculate D2E/DX2 analytically ! ! D66 D(17,15,23,18) -124.6701 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,18) -8.7694 calculate D2E/DX2 analytically ! ! D68 D(3,18,20,6) -0.0468 calculate D2E/DX2 analytically ! ! D69 D(3,18,20,21) -103.5894 calculate D2E/DX2 analytically ! ! D70 D(3,18,20,22) 109.973 calculate D2E/DX2 analytically ! ! D71 D(19,18,20,6) 103.5295 calculate D2E/DX2 analytically ! ! D72 D(19,18,20,21) -0.0131 calculate D2E/DX2 analytically ! ! D73 D(19,18,20,22) -146.4506 calculate D2E/DX2 analytically ! ! D74 D(23,18,20,6) -110.0503 calculate D2E/DX2 analytically ! ! D75 D(23,18,20,21) 146.4071 calculate D2E/DX2 analytically ! ! D76 D(23,18,20,22) -0.0305 calculate D2E/DX2 analytically ! ! D77 D(3,18,23,15) -108.3684 calculate D2E/DX2 analytically ! ! D78 D(19,18,23,15) 159.2175 calculate D2E/DX2 analytically ! ! D79 D(20,18,23,15) 5.5623 calculate D2E/DX2 analytically ! ! D80 D(6,20,22,15) 108.4114 calculate D2E/DX2 analytically ! ! D81 D(18,20,22,15) -5.5139 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,15) -159.1887 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 -0.600645 0.705261 1.452023 2 6 0 -0.599970 -0.702673 1.453131 3 6 0 -0.989925 -1.356516 0.292091 4 6 0 -2.080649 -0.772320 -0.573617 5 6 0 -2.081269 0.770237 -0.574953 6 6 0 -0.991287 1.356885 0.290010 7 1 0 -0.139054 1.251533 2.269310 8 1 0 -0.137994 -1.247237 2.271330 9 1 0 -0.835125 -2.429938 0.190969 10 1 0 -2.017805 -1.158894 -1.607628 11 1 0 -2.018572 1.155051 -1.609627 12 1 0 -0.837430 2.430255 0.187047 13 1 0 -3.055087 1.135826 -0.183816 14 1 0 -3.054070 -1.138033 -0.181632 15 6 0 2.403895 0.000117 0.328178 16 1 0 2.237369 0.000339 1.413332 17 1 0 3.449508 0.000161 -0.004141 18 6 0 0.622436 -0.699964 -0.955547 19 1 0 0.294780 -1.414859 -1.685906 20 6 0 0.622514 0.699409 -0.956138 21 1 0 0.295178 1.413898 -1.687011 22 8 0 1.749091 1.164210 -0.244159 23 8 0 1.749373 -1.164300 -0.243754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407935 0.000000 3 C 2.397479 1.388377 0.000000 4 C 2.911507 2.510970 1.510104 0.000000 5 C 2.510996 2.911501 2.542809 1.542558 0.000000 6 C 1.388340 2.397448 2.713402 2.542848 1.510092 7 H 1.086019 2.167375 3.381611 3.993495 3.477596 8 H 2.167385 1.086012 2.157572 3.477525 3.993475 9 H 3.387434 2.152161 1.089231 2.209891 3.518612 10 H 3.852905 3.403915 2.168991 1.105698 2.189062 11 H 3.403899 3.852799 3.314003 2.189048 1.105696 12 H 2.152170 3.387417 3.791296 3.518620 2.209850 13 H 2.980879 3.476676 3.271567 2.177727 1.111290 14 H 3.476472 2.980704 2.129047 1.111282 2.177737 15 C 3.284435 3.283693 3.655102 4.639076 4.639550 16 H 2.924506 2.923406 3.676094 4.815625 4.816291 17 H 4.361344 4.360721 4.651547 5.612813 5.613229 18 C 3.044171 2.701113 2.141814 2.730893 3.101026 19 H 3.891438 3.340859 2.359310 2.700501 3.413864 20 C 2.700998 3.043826 2.895663 3.101516 2.731439 21 H 3.340389 3.891228 3.639166 3.415223 2.701569 22 O 2.934097 3.447337 3.760829 4.304137 3.864751 23 O 3.448696 2.934609 2.797826 3.864133 4.304178 6 7 8 9 10 6 C 0.000000 7 H 2.157552 0.000000 8 H 3.381596 2.498771 0.000000 9 H 3.791335 4.284536 2.492524 0.000000 10 H 3.314199 4.936650 4.311358 2.499847 0.000000 11 H 2.169026 4.311386 4.936536 4.182683 2.313946 12 H 1.089218 2.492576 4.284553 4.860195 4.182838 13 H 2.129002 3.812409 4.496239 4.217033 2.892911 14 H 3.271412 4.496049 3.812145 2.594526 1.762880 15 C 3.656438 3.435204 3.434084 4.051573 4.964079 16 H 3.677810 2.818789 2.816905 4.103735 5.345702 17 H 4.652729 4.428576 4.427634 4.929658 5.814301 18 C 2.895884 3.845505 3.360133 2.536098 2.758024 19 H 3.638788 4.789738 3.984358 2.414483 2.328024 20 C 2.142315 3.359813 3.845043 3.637771 3.293784 21 H 2.359418 3.983390 4.789336 4.424869 3.460556 22 O 2.798595 3.144876 3.962809 4.448079 4.630914 23 O 3.761980 3.964580 3.145581 2.910404 4.006471 11 12 13 14 15 11 H 0.000000 12 H 2.499856 0.000000 13 H 1.762858 2.594434 0.000000 14 H 2.893036 4.216882 2.273860 0.000000 15 C 4.964592 4.053600 5.599327 5.598631 0.000000 16 H 5.346464 4.106416 5.643607 5.642617 1.097857 17 H 5.814745 4.931506 6.605435 6.604810 1.097152 18 C 3.292996 3.637994 4.182089 3.782532 2.304704 19 H 3.458591 4.424337 4.470333 3.681612 3.241459 20 C 2.758622 2.536560 3.783079 4.182502 2.304733 21 H 2.329470 2.414099 3.682553 4.471686 3.241366 22 O 4.007477 2.911855 4.804641 5.326780 1.453083 23 O 4.630595 4.449490 5.327007 4.803917 1.453056 16 17 18 19 20 16 H 0.000000 17 H 1.865077 0.000000 18 C 2.951274 3.063933 0.000000 19 H 3.921953 3.844857 1.073246 0.000000 20 C 2.951414 3.063844 1.399373 2.260553 0.000000 21 H 3.922038 3.844542 2.260653 2.828757 1.073228 22 O 2.083336 2.074617 2.291412 3.293213 1.411428 23 O 2.083377 2.074571 1.411469 2.063595 2.291444 21 22 23 21 H 0.000000 22 O 2.063499 0.000000 23 O 3.293141 2.328510 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600645 0.705261 1.452023 2 6 0 -0.599970 -0.702673 1.453131 3 6 0 -0.989925 -1.356516 0.292091 4 6 0 -2.080649 -0.772320 -0.573617 5 6 0 -2.081269 0.770237 -0.574953 6 6 0 -0.991287 1.356885 0.290010 7 1 0 -0.139054 1.251533 2.269310 8 1 0 -0.137994 -1.247237 2.271330 9 1 0 -0.835125 -2.429938 0.190969 10 1 0 -2.017805 -1.158894 -1.607628 11 1 0 -2.018572 1.155051 -1.609627 12 1 0 -0.837430 2.430255 0.187047 13 1 0 -3.055087 1.135826 -0.183816 14 1 0 -3.054070 -1.138033 -0.181632 15 6 0 2.403895 0.000117 0.328178 16 1 0 2.237369 0.000339 1.413332 17 1 0 3.449508 0.000161 -0.004141 18 6 0 0.622436 -0.699964 -0.955547 19 1 0 0.294780 -1.414859 -1.685906 20 6 0 0.622514 0.699409 -0.956138 21 1 0 0.295178 1.413898 -1.687011 22 8 0 1.749091 1.164210 -0.244159 23 8 0 1.749373 -1.164300 -0.243754 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9532801 1.0814511 0.9943174 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 658.6043272731 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 9.76D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.485092051 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164636415. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.21D-01 1.18D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.15D-02 4.16D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.71D-04 1.85D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 4.16D-07 7.88D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.00D-10 3.33D-06. 61 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.72D-13 7.77D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 4.47D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 392 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16392 -19.16390 -10.28646 -10.24267 -10.24214 Alpha occ. eigenvalues -- -10.18713 -10.18712 -10.18684 -10.18668 -10.16896 Alpha occ. eigenvalues -- -10.16845 -1.08230 -0.99339 -0.83718 -0.75776 Alpha occ. eigenvalues -- -0.73813 -0.73394 -0.63859 -0.60826 -0.60505 Alpha occ. eigenvalues -- -0.58894 -0.52807 -0.50099 -0.49187 -0.47367 Alpha occ. eigenvalues -- -0.45585 -0.44312 -0.42537 -0.41045 -0.39914 Alpha occ. eigenvalues -- -0.39271 -0.38371 -0.36043 -0.35580 -0.34230 Alpha occ. eigenvalues -- -0.33182 -0.32312 -0.31942 -0.27336 -0.19884 Alpha occ. eigenvalues -- -0.18685 Alpha virt. eigenvalues -- 0.00591 0.01911 0.07806 0.10110 0.10697 Alpha virt. eigenvalues -- 0.11331 0.12969 0.13653 0.14142 0.14559 Alpha virt. eigenvalues -- 0.16578 0.17115 0.17747 0.18605 0.19399 Alpha virt. eigenvalues -- 0.20105 0.20493 0.24266 0.24355 0.24619 Alpha virt. eigenvalues -- 0.30902 0.31327 0.32775 0.36082 0.43475 Alpha virt. eigenvalues -- 0.46753 0.47749 0.49765 0.50621 0.52496 Alpha virt. eigenvalues -- 0.53578 0.53753 0.56730 0.56854 0.57742 Alpha virt. eigenvalues -- 0.58338 0.60444 0.64149 0.65226 0.65947 Alpha virt. eigenvalues -- 0.68822 0.70222 0.72660 0.74489 0.77439 Alpha virt. eigenvalues -- 0.77589 0.80106 0.81625 0.83725 0.83792 Alpha virt. eigenvalues -- 0.84857 0.84879 0.86326 0.86489 0.88054 Alpha virt. eigenvalues -- 0.88423 0.89238 0.89327 0.90782 0.93823 Alpha virt. eigenvalues -- 0.94485 0.95440 0.96256 0.98251 1.02985 Alpha virt. eigenvalues -- 1.06452 1.08625 1.12204 1.14496 1.14722 Alpha virt. eigenvalues -- 1.19663 1.22463 1.23178 1.24549 1.29741 Alpha virt. eigenvalues -- 1.34487 1.37466 1.43128 1.44007 1.46358 Alpha virt. eigenvalues -- 1.47630 1.48043 1.54389 1.58075 1.63310 Alpha virt. eigenvalues -- 1.65283 1.65742 1.71051 1.72673 1.75635 Alpha virt. eigenvalues -- 1.76378 1.78707 1.85419 1.86722 1.89051 Alpha virt. eigenvalues -- 1.90424 1.93702 1.97110 1.98520 1.99430 Alpha virt. eigenvalues -- 2.01702 2.02782 2.02907 2.07053 2.09494 Alpha virt. eigenvalues -- 2.12028 2.15208 2.17238 2.19872 2.24163 Alpha virt. eigenvalues -- 2.24890 2.28814 2.29747 2.31932 2.32808 Alpha virt. eigenvalues -- 2.36714 2.40700 2.41057 2.44795 2.45850 Alpha virt. eigenvalues -- 2.46220 2.51500 2.54837 2.59472 2.63293 Alpha virt. eigenvalues -- 2.65853 2.68551 2.69543 2.70087 2.73515 Alpha virt. eigenvalues -- 2.75550 2.83977 2.85339 2.86961 2.93932 Alpha virt. eigenvalues -- 3.12533 3.13303 4.01602 4.11854 4.15140 Alpha virt. eigenvalues -- 4.24723 4.28717 4.39003 4.42127 4.46474 Alpha virt. eigenvalues -- 4.52189 4.64570 4.89262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.882487 0.551366 -0.040452 -0.029291 -0.024947 0.528007 2 C 0.551366 4.882674 0.527989 -0.024959 -0.029308 -0.040471 3 C -0.040452 0.527989 5.034206 0.365896 -0.038515 -0.023595 4 C -0.029291 -0.024959 0.365896 5.086179 0.334400 -0.038525 5 C -0.024947 -0.029308 -0.038515 0.334400 5.086100 0.365929 6 C 0.528007 -0.040471 -0.023595 -0.038525 0.365929 5.034217 7 H 0.368940 -0.050678 0.005936 -0.000131 0.005177 -0.050520 8 H -0.050678 0.368941 -0.050526 0.005176 -0.000131 0.005937 9 H 0.006846 -0.036891 0.361985 -0.051158 0.005493 0.000279 10 H 0.000770 0.004050 -0.039173 0.359025 -0.030676 0.002023 11 H 0.004048 0.000771 0.002020 -0.030670 0.359020 -0.039161 12 H -0.036890 0.006845 0.000278 0.005493 -0.051171 0.361984 13 H -0.006286 0.002364 0.002075 -0.035441 0.363287 -0.033029 14 H 0.002365 -0.006285 -0.033018 0.363265 -0.035436 0.002072 15 C -0.000102 -0.000098 0.000363 -0.000034 -0.000034 0.000366 16 H -0.000772 -0.000762 0.001405 -0.000039 -0.000039 0.001402 17 H 0.000462 0.000462 -0.000134 0.000005 0.000005 -0.000134 18 C -0.036071 -0.021697 0.159112 -0.025175 -0.012983 -0.012654 19 H 0.001386 0.000172 -0.034858 -0.002551 0.000140 0.002269 20 C -0.021703 -0.036084 -0.012675 -0.012981 -0.025112 0.159066 21 H 0.000165 0.001387 0.002270 0.000143 -0.002553 -0.034839 22 O 0.003112 0.002958 -0.000169 0.000257 0.000864 -0.032951 23 O 0.002946 0.003098 -0.032998 0.000867 0.000256 -0.000162 7 8 9 10 11 12 1 C 0.368940 -0.050678 0.006846 0.000770 0.004048 -0.036890 2 C -0.050678 0.368941 -0.036891 0.004050 0.000771 0.006845 3 C 0.005936 -0.050526 0.361985 -0.039173 0.002020 0.000278 4 C -0.000131 0.005176 -0.051158 0.359025 -0.030670 0.005493 5 C 0.005177 -0.000131 0.005493 -0.030676 0.359020 -0.051171 6 C -0.050520 0.005937 0.000279 0.002023 -0.039161 0.361984 7 H 0.612735 -0.007233 -0.000140 0.000015 -0.000175 -0.007362 8 H -0.007233 0.612745 -0.007362 -0.000175 0.000015 -0.000140 9 H -0.000140 -0.007362 0.607342 -0.001366 -0.000179 -0.000003 10 H 0.000015 -0.000175 -0.001366 0.627247 -0.012264 -0.000179 11 H -0.000175 0.000015 -0.000179 -0.012264 0.627241 -0.001367 12 H -0.007362 -0.000140 -0.000003 -0.000179 -0.001367 0.607369 13 H -0.000024 0.000005 -0.000119 0.004905 -0.042681 -0.000897 14 H 0.000005 -0.000024 -0.000899 -0.042675 0.004906 -0.000119 15 C -0.000234 -0.000237 -0.000118 -0.000011 -0.000011 -0.000118 16 H 0.001125 0.001132 -0.000006 -0.000003 -0.000003 -0.000006 17 H -0.000005 -0.000005 0.000001 0.000000 0.000000 0.000001 18 C 0.000524 0.000657 -0.014503 -0.006443 0.000641 0.001636 19 H 0.000013 -0.000176 -0.000545 0.008647 -0.000588 -0.000062 20 C 0.000656 0.000524 0.001638 0.000641 -0.006426 -0.014484 21 H -0.000176 0.000013 -0.000062 -0.000586 0.008627 -0.000544 22 O 0.000094 -0.000046 -0.000020 -0.000005 0.000186 0.001666 23 O -0.000045 0.000094 0.001674 0.000187 -0.000005 -0.000020 13 14 15 16 17 18 1 C -0.006286 0.002365 -0.000102 -0.000772 0.000462 -0.036071 2 C 0.002364 -0.006285 -0.000098 -0.000762 0.000462 -0.021697 3 C 0.002075 -0.033018 0.000363 0.001405 -0.000134 0.159112 4 C -0.035441 0.363265 -0.000034 -0.000039 0.000005 -0.025175 5 C 0.363287 -0.035436 -0.000034 -0.000039 0.000005 -0.012983 6 C -0.033029 0.002072 0.000366 0.001402 -0.000134 -0.012654 7 H -0.000024 0.000005 -0.000234 0.001125 -0.000005 0.000524 8 H 0.000005 -0.000024 -0.000237 0.001132 -0.000005 0.000657 9 H -0.000119 -0.000899 -0.000118 -0.000006 0.000001 -0.014503 10 H 0.004905 -0.042675 -0.000011 -0.000003 0.000000 -0.006443 11 H -0.042681 0.004906 -0.000011 -0.000003 0.000000 0.000641 12 H -0.000897 -0.000119 -0.000118 -0.000006 0.000001 0.001636 13 H 0.608913 -0.011029 0.000001 0.000002 0.000000 0.000493 14 H -0.011029 0.608924 0.000001 0.000002 0.000000 0.002913 15 C 0.000001 0.000001 4.669311 0.361528 0.355648 -0.053329 16 H 0.000002 0.000002 0.361528 0.626089 -0.059681 0.003742 17 H 0.000000 0.000000 0.355648 -0.059681 0.620090 0.004161 18 C 0.000493 0.002913 -0.053329 0.003742 0.004161 4.932136 19 H 0.000025 -0.000344 0.005551 -0.000345 0.000066 0.367964 20 C 0.002908 0.000493 -0.053344 0.003756 0.004154 0.471467 21 H -0.000344 0.000025 0.005552 -0.000344 0.000066 -0.040676 22 O -0.000042 -0.000001 0.250627 -0.044668 -0.037535 -0.036294 23 O -0.000001 -0.000042 0.250665 -0.044663 -0.037545 0.226578 19 20 21 22 23 1 C 0.001386 -0.021703 0.000165 0.003112 0.002946 2 C 0.000172 -0.036084 0.001387 0.002958 0.003098 3 C -0.034858 -0.012675 0.002270 -0.000169 -0.032998 4 C -0.002551 -0.012981 0.000143 0.000257 0.000867 5 C 0.000140 -0.025112 -0.002553 0.000864 0.000256 6 C 0.002269 0.159066 -0.034839 -0.032951 -0.000162 7 H 0.000013 0.000656 -0.000176 0.000094 -0.000045 8 H -0.000176 0.000524 0.000013 -0.000046 0.000094 9 H -0.000545 0.001638 -0.000062 -0.000020 0.001674 10 H 0.008647 0.000641 -0.000586 -0.000005 0.000187 11 H -0.000588 -0.006426 0.008627 0.000186 -0.000005 12 H -0.000062 -0.014484 -0.000544 0.001666 -0.000020 13 H 0.000025 0.002908 -0.000344 -0.000042 -0.000001 14 H -0.000344 0.000493 0.000025 -0.000001 -0.000042 15 C 0.005551 -0.053344 0.005552 0.250627 0.250665 16 H -0.000345 0.003756 -0.000344 -0.044668 -0.044663 17 H 0.000066 0.004154 0.000066 -0.037535 -0.037545 18 C 0.367964 0.471467 -0.040676 -0.036294 0.226578 19 H 0.562677 -0.040670 -0.001619 0.002060 -0.034798 20 C -0.040670 4.931959 0.367994 0.226630 -0.036304 21 H -0.001619 0.367994 0.562651 -0.034808 0.002057 22 O 0.002060 0.226630 -0.034808 8.234512 -0.040880 23 O -0.034798 -0.036304 0.002057 -0.040880 8.234605 Mulliken charges: 1 1 C -0.105709 2 C -0.105845 3 C -0.157422 4 C -0.269752 5 C -0.269767 6 C -0.157508 7 H 0.121503 8 H 0.121494 9 H 0.128114 10 H 0.126045 11 H 0.126055 12 H 0.128090 13 H 0.144914 14 H 0.144900 15 C 0.208054 16 H 0.151148 17 H 0.149916 18 C 0.087799 19 H 0.165586 20 C 0.087898 21 H 0.165601 22 O -0.495547 23 O -0.495564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015795 2 C 0.015649 3 C -0.029308 4 C 0.001192 5 C 0.001201 6 C -0.029418 15 C 0.509118 18 C 0.253385 20 C 0.253498 22 O -0.495547 23 O -0.495564 APT charges: 1 1 C -0.497242 2 C -0.497474 3 C -0.482125 4 C -0.945884 5 C -0.945987 6 C -0.482186 7 H 0.489255 8 H 0.489198 9 H 0.466478 10 H 0.407704 11 H 0.407734 12 H 0.466550 13 H 0.558217 14 H 0.558142 15 C -0.524166 16 H 0.304422 17 H 0.634388 18 C -0.353570 19 H 0.483095 20 C -0.353796 21 H 0.483235 22 O -0.332929 23 O -0.333059 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007987 2 C -0.008276 3 C -0.015647 4 C 0.019962 5 C 0.019964 6 C -0.015636 15 C 0.414644 18 C 0.129525 20 C 0.129439 22 O -0.332929 23 O -0.333059 Electronic spatial extent (au): = 1410.8823 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4383 Y= -0.0001 Z= -0.6645 Tot= 0.7961 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.6252 YY= -66.2824 ZZ= -62.7808 XY= 0.0023 XZ= 3.8746 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0624 YY= -1.7196 ZZ= 1.7820 XY= 0.0023 XZ= 3.8746 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 26.3706 YYY= 0.0005 ZZZ= -3.1496 XYY= -4.3884 XXY= 0.0040 XXZ= 2.3022 XZZ= 9.7990 YZZ= 0.0038 YYZ= -2.9596 XYZ= 0.0035 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -947.6473 YYYY= -455.1831 ZZZZ= -374.2315 XXXY= 0.0152 XXXZ= 9.5918 YYYX= -0.0036 YYYZ= -0.0029 ZZZX= 10.5888 ZZZY= -0.0047 XXYY= -266.3707 XXZZ= -239.5864 YYZZ= -133.3065 XXYZ= -0.0072 YYXZ= 2.6247 ZZXY= 0.0041 N-N= 6.586043272731D+02 E-N=-2.482277731872D+03 KE= 4.957891864632D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 158.807 -0.028 173.595 -16.426 -0.007 165.690 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 -0.005032142 -0.015273774 0.013696959 2 6 -0.005050882 0.015289521 0.013661926 3 6 0.011082961 0.001607457 -0.018116825 4 6 -0.014045894 -0.009012897 -0.000201628 5 6 -0.014050214 0.008994704 -0.000227210 6 6 0.011104396 -0.001621246 -0.018111294 7 1 0.001481789 0.000396552 -0.000139125 8 1 0.001491397 -0.000396482 -0.000135986 9 1 -0.001656881 -0.000150704 0.003603763 10 1 0.000751119 -0.000200377 0.004973319 11 1 0.000759234 0.000214382 0.004972176 12 1 -0.001657797 0.000164455 0.003610617 13 1 0.005667020 -0.002524898 -0.003738699 14 1 0.005661262 0.002522250 -0.003741983 15 6 -0.022877415 -0.000012296 -0.021293244 16 1 0.008515294 -0.000000508 -0.002845848 17 1 0.000552346 0.000001766 0.007624614 18 6 0.004315060 -0.014526037 0.020509798 19 1 0.000380317 0.003902172 -0.011780858 20 6 0.004302317 0.014541877 0.020478521 21 1 0.000364639 -0.003912418 -0.011787750 22 8 0.003962609 -0.018056577 -0.000502633 23 8 0.003979465 0.018053077 -0.000508610 ------------------------------------------------------------------- Cartesian Forces: Max 0.022877415 RMS 0.009291239 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015497652 RMS 0.003595357 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 --- -0.04178 0.00016 0.00185 0.00285 0.00396 Eigenvalues --- 0.01340 0.01409 0.01493 0.01584 0.02303 Eigenvalues --- 0.02364 0.02525 0.02914 0.03356 0.03461 Eigenvalues --- 0.03605 0.04083 0.04386 0.04646 0.05181 Eigenvalues --- 0.05198 0.05539 0.07188 0.07276 0.07497 Eigenvalues --- 0.07638 0.07918 0.08519 0.09275 0.09517 Eigenvalues --- 0.09579 0.10098 0.10649 0.10982 0.11823 Eigenvalues --- 0.11900 0.12702 0.14566 0.18672 0.19129 Eigenvalues --- 0.23562 0.25482 0.25867 0.26168 0.28660 Eigenvalues --- 0.29828 0.30005 0.30433 0.31524 0.31922 Eigenvalues --- 0.32145 0.32770 0.34014 0.35286 0.35290 Eigenvalues --- 0.35988 0.36078 0.37413 0.38800 0.39137 Eigenvalues --- 0.41516 0.41721 0.43858 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.55266 -0.55249 -0.18594 0.18579 0.14156 D78 R22 D11 D5 D14 1 -0.14149 0.13178 -0.12171 0.12168 -0.12010 RFO step: Lambda0=4.159290891D-03 Lambda=-1.20010154D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.747 Iteration 1 RMS(Cart)= 0.03927670 RMS(Int)= 0.00048765 Iteration 2 RMS(Cart)= 0.00048104 RMS(Int)= 0.00016133 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00016133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66061 -0.01156 0.00000 0.00246 0.00216 2.66277 R2 2.62358 0.01189 0.00000 -0.00452 -0.00466 2.61893 R3 2.05228 0.00072 0.00000 0.00196 0.00196 2.05424 R4 2.62365 0.01189 0.00000 -0.00454 -0.00468 2.61897 R5 2.05226 0.00073 0.00000 0.00197 0.00197 2.05424 R6 2.85368 0.00366 0.00000 0.00591 0.00587 2.85955 R7 2.05835 -0.00042 0.00000 -0.00075 -0.00075 2.05760 R8 4.04744 0.00088 0.00000 0.18363 0.18376 4.23120 R9 2.91501 0.00343 0.00000 0.01896 0.01884 2.93385 R10 2.08947 -0.00454 0.00000 -0.01030 -0.01030 2.07917 R11 2.10002 -0.00711 0.00000 -0.01746 -0.01746 2.08255 R12 2.85366 0.00366 0.00000 0.00593 0.00588 2.85954 R13 2.08946 -0.00454 0.00000 -0.01029 -0.01029 2.07917 R14 2.10003 -0.00711 0.00000 -0.01747 -0.01747 2.08256 R15 2.05832 -0.00041 0.00000 -0.00074 -0.00074 2.05759 R16 4.04839 0.00087 0.00000 0.18340 0.18353 4.23191 R17 2.07465 -0.00410 0.00000 -0.00170 -0.00170 2.07295 R18 2.07332 -0.00178 0.00000 0.00224 0.00224 2.07556 R19 2.74593 -0.01549 0.00000 -0.04365 -0.04344 2.70248 R20 2.74588 -0.01550 0.00000 -0.04366 -0.04345 2.70243 R21 2.02814 0.00530 0.00000 0.00897 0.00897 2.03711 R22 2.64443 0.00244 0.00000 -0.02279 -0.02263 2.62180 R23 2.66729 -0.00895 0.00000 -0.03091 -0.03099 2.63630 R24 2.02811 0.00531 0.00000 0.00899 0.00899 2.03710 R25 2.66721 -0.00896 0.00000 -0.03090 -0.03098 2.63623 A1 2.06025 -0.00029 0.00000 0.00497 0.00481 2.06507 A2 2.09695 0.00015 0.00000 -0.00215 -0.00227 2.09468 A3 2.10991 -0.00012 0.00000 -0.00755 -0.00763 2.10228 A4 2.06025 -0.00028 0.00000 0.00499 0.00483 2.06509 A5 2.09697 0.00014 0.00000 -0.00217 -0.00229 2.09468 A6 2.10990 -0.00012 0.00000 -0.00754 -0.00763 2.10227 A7 2.09450 0.00006 0.00000 0.00571 0.00586 2.10036 A8 2.09650 -0.00075 0.00000 -0.00747 -0.00762 2.08888 A9 1.70251 0.00257 0.00000 0.00371 0.00372 1.70622 A10 2.01603 -0.00080 0.00000 0.00417 0.00416 2.02019 A11 1.66213 0.00096 0.00000 -0.01274 -0.01291 1.64922 A12 1.71229 0.00002 0.00000 0.00313 0.00332 1.71562 A13 1.96887 -0.00152 0.00000 -0.00043 -0.00063 1.96824 A14 1.93885 -0.00147 0.00000 -0.00822 -0.00815 1.93071 A15 1.87880 0.00170 0.00000 0.00306 0.00312 1.88192 A16 1.92712 0.00171 0.00000 0.00939 0.00938 1.93650 A17 1.90609 0.00022 0.00000 -0.00346 -0.00332 1.90277 A18 1.83858 -0.00054 0.00000 -0.00052 -0.00054 1.83803 A19 1.96893 -0.00151 0.00000 -0.00044 -0.00064 1.96829 A20 1.92710 0.00171 0.00000 0.00942 0.00941 1.93652 A21 1.90607 0.00022 0.00000 -0.00346 -0.00332 1.90275 A22 1.93892 -0.00148 0.00000 -0.00827 -0.00819 1.93072 A23 1.87874 0.00169 0.00000 0.00308 0.00313 1.88188 A24 1.83854 -0.00054 0.00000 -0.00050 -0.00053 1.83801 A25 2.09459 0.00006 0.00000 0.00569 0.00585 2.10044 A26 2.09659 -0.00075 0.00000 -0.00749 -0.00764 2.08895 A27 1.70203 0.00258 0.00000 0.00380 0.00381 1.70584 A28 2.01600 -0.00080 0.00000 0.00416 0.00415 2.02015 A29 1.66225 0.00096 0.00000 -0.01278 -0.01295 1.64929 A30 1.71231 0.00002 0.00000 0.00317 0.00337 1.71568 A31 2.03079 -0.00764 0.00000 -0.07350 -0.07341 1.95738 A32 1.89738 0.00172 0.00000 0.01529 0.01499 1.91237 A33 1.89746 0.00172 0.00000 0.01528 0.01498 1.91244 A34 1.88612 0.00076 0.00000 0.01872 0.01833 1.90445 A35 1.88609 0.00076 0.00000 0.01873 0.01833 1.90443 A36 1.85872 0.00363 0.00000 0.01208 0.01199 1.87072 A37 1.53318 0.00225 0.00000 0.00181 0.00097 1.53416 A38 1.88265 -0.00061 0.00000 -0.00894 -0.00872 1.87393 A39 1.77874 0.00560 0.00000 0.01715 0.01706 1.79580 A40 2.29941 -0.00318 0.00000 -0.03845 -0.03853 2.26088 A41 1.94744 0.00300 0.00000 0.03827 0.03838 1.98582 A42 1.90619 -0.00306 0.00000 -0.00137 -0.00145 1.90474 A43 1.88243 -0.00060 0.00000 -0.00884 -0.00863 1.87380 A44 1.53284 0.00225 0.00000 0.00180 0.00096 1.53380 A45 1.77908 0.00559 0.00000 0.01710 0.01701 1.79609 A46 2.29964 -0.00318 0.00000 -0.03853 -0.03861 2.26104 A47 1.90619 -0.00306 0.00000 -0.00140 -0.00147 1.90472 A48 1.94737 0.00300 0.00000 0.03834 0.03845 1.98582 A49 1.86979 0.00120 0.00000 -0.00293 -0.00292 1.86686 A50 1.86974 0.00119 0.00000 -0.00293 -0.00292 1.86682 D1 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D2 2.95181 -0.00156 0.00000 -0.02851 -0.02864 2.92316 D3 -2.95159 0.00155 0.00000 0.02838 0.02851 -2.92308 D4 0.00016 0.00000 0.00000 -0.00007 -0.00007 0.00008 D5 0.61813 0.00355 0.00000 -0.01762 -0.01758 0.60055 D6 -2.95058 -0.00061 0.00000 -0.01031 -0.01026 -2.96083 D7 -1.13631 0.00083 0.00000 -0.00624 -0.00603 -1.14234 D8 -2.71488 0.00201 0.00000 -0.04565 -0.04567 -2.76055 D9 -0.00040 -0.00215 0.00000 -0.03834 -0.03834 -0.03874 D10 1.81386 -0.00071 0.00000 -0.03427 -0.03411 1.77975 D11 -0.61837 -0.00355 0.00000 0.01770 0.01766 -0.60071 D12 2.95074 0.00061 0.00000 0.01028 0.01022 2.96096 D13 1.13621 -0.00082 0.00000 0.00631 0.00610 1.14231 D14 2.71454 -0.00201 0.00000 0.04574 0.04576 2.76030 D15 0.00046 0.00215 0.00000 0.03832 0.03832 0.03878 D16 -1.81407 0.00071 0.00000 0.03436 0.03420 -1.77987 D17 0.58853 0.00301 0.00000 -0.01845 -0.01837 0.57016 D18 2.76310 0.00298 0.00000 -0.01272 -0.01276 2.75034 D19 -1.51555 0.00252 0.00000 -0.01594 -0.01594 -1.53149 D20 -2.96170 -0.00097 0.00000 -0.01414 -0.01402 -2.97572 D21 -0.78713 -0.00100 0.00000 -0.00841 -0.00841 -0.79554 D22 1.21741 -0.00146 0.00000 -0.01163 -0.01159 1.20581 D23 -1.18891 -0.00061 0.00000 -0.01626 -0.01606 -1.20497 D24 0.98566 -0.00064 0.00000 -0.01054 -0.01045 0.97520 D25 2.99019 -0.00110 0.00000 -0.01375 -0.01364 2.97656 D26 2.95514 0.00333 0.00000 0.04707 0.04702 3.00216 D27 -0.99860 0.00066 0.00000 0.00398 0.00387 -0.99473 D28 1.00725 -0.00045 0.00000 0.00681 0.00657 1.01381 D29 -1.21192 0.00408 0.00000 0.05094 0.05101 -1.16091 D30 1.11753 0.00141 0.00000 0.00785 0.00786 1.12539 D31 3.12338 0.00029 0.00000 0.01067 0.01055 3.13393 D32 0.82552 0.00346 0.00000 0.05314 0.05319 0.87870 D33 -3.12822 0.00079 0.00000 0.01005 0.01004 -3.11818 D34 -1.12237 -0.00032 0.00000 0.01288 0.01273 -1.10964 D35 -0.00027 0.00000 0.00000 -0.00002 -0.00002 -0.00029 D36 2.18081 -0.00175 0.00000 -0.00395 -0.00402 2.17679 D37 -2.08862 -0.00132 0.00000 -0.00126 -0.00130 -2.08992 D38 -2.18124 0.00175 0.00000 0.00387 0.00394 -2.17731 D39 -0.00016 0.00000 0.00000 -0.00007 -0.00007 -0.00022 D40 2.01359 0.00043 0.00000 0.00263 0.00266 2.01626 D41 2.08812 0.00131 0.00000 0.00120 0.00124 2.08936 D42 -2.01398 -0.00044 0.00000 -0.00273 -0.00276 -2.01674 D43 -0.00023 0.00000 0.00000 -0.00003 -0.00003 -0.00026 D44 -0.58808 -0.00301 0.00000 0.01846 0.01838 -0.56971 D45 2.96175 0.00097 0.00000 0.01425 0.01413 2.97588 D46 1.18889 0.00062 0.00000 0.01635 0.01614 1.20504 D47 -2.76272 -0.00298 0.00000 0.01274 0.01277 -2.74995 D48 0.78711 0.00100 0.00000 0.00853 0.00853 0.79563 D49 -0.98575 0.00064 0.00000 0.01063 0.01054 -0.97521 D50 1.51597 -0.00252 0.00000 0.01595 0.01595 1.53193 D51 -1.21739 0.00146 0.00000 0.01174 0.01171 -1.20568 D52 -2.99024 0.00110 0.00000 0.01384 0.01372 -2.97652 D53 1.00005 -0.00067 0.00000 -0.00413 -0.00401 0.99604 D54 -2.95363 -0.00334 0.00000 -0.04726 -0.04721 -3.00084 D55 -1.00586 0.00045 0.00000 -0.00693 -0.00670 -1.01256 D56 -1.11611 -0.00141 0.00000 -0.00799 -0.00800 -1.12411 D57 1.21340 -0.00408 0.00000 -0.05113 -0.05120 1.16220 D58 -3.12202 -0.00029 0.00000 -0.01080 -0.01068 -3.13270 D59 3.12965 -0.00080 0.00000 -0.01018 -0.01017 3.11948 D60 -0.82403 -0.00347 0.00000 -0.05332 -0.05337 -0.87740 D61 1.12373 0.00032 0.00000 -0.01299 -0.01285 1.11088 D62 -1.88891 -0.00397 0.00000 -0.05005 -0.05026 -1.93918 D63 2.17557 0.00392 0.00000 0.01892 0.01920 2.19477 D64 0.15274 0.00083 0.00000 -0.01804 -0.01803 0.13471 D65 1.88854 0.00397 0.00000 0.05010 0.05032 1.93886 D66 -2.17590 -0.00392 0.00000 -0.01887 -0.01915 -2.19505 D67 -0.15305 -0.00083 0.00000 0.01808 0.01808 -0.13498 D68 -0.00082 0.00001 0.00000 0.00010 0.00010 -0.00072 D69 -1.80798 -0.00091 0.00000 0.02736 0.02704 -1.78094 D70 1.91939 0.00475 0.00000 0.01494 0.01488 1.93427 D71 1.80693 0.00092 0.00000 -0.02721 -0.02689 1.78004 D72 -0.00023 0.00000 0.00000 0.00004 0.00004 -0.00019 D73 -2.55605 0.00566 0.00000 -0.01238 -0.01211 -2.56816 D74 -1.92074 -0.00474 0.00000 -0.01476 -0.01470 -1.93544 D75 2.55529 -0.00566 0.00000 0.01250 0.01223 2.56752 D76 -0.00053 0.00000 0.00000 0.00008 0.00008 -0.00045 D77 -1.89139 -0.00060 0.00000 -0.00980 -0.00988 -1.90127 D78 2.77887 -0.00603 0.00000 -0.02745 -0.02757 2.75130 D79 0.09708 0.00019 0.00000 -0.01226 -0.01216 0.08492 D80 1.89214 0.00061 0.00000 0.00975 0.00983 1.90197 D81 -0.09624 -0.00018 0.00000 0.01213 0.01204 -0.08420 D82 -2.77837 0.00603 0.00000 0.02739 0.02750 -2.75086 Item Value Threshold Converged? Maximum Force 0.015498 0.000450 NO RMS Force 0.003595 0.000300 NO Maximum Displacement 0.187260 0.001800 NO RMS Displacement 0.039227 0.001200 NO Predicted change in Energy=-4.053694D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.657171 0.705807 1.485412 2 6 0 -0.656518 -0.703271 1.486507 3 6 0 -1.031275 -1.361829 0.326084 4 6 0 -2.097939 -0.777296 -0.574111 5 6 0 -2.098492 0.775231 -0.575477 6 6 0 -1.032535 1.362179 0.323977 7 1 0 -0.180772 1.250454 2.296642 8 1 0 -0.179685 -1.246218 2.298621 9 1 0 -0.879274 -2.436799 0.243077 10 1 0 -2.000783 -1.171621 -1.596662 11 1 0 -2.001388 1.167838 -1.598697 12 1 0 -0.881458 2.437136 0.239169 13 1 0 -3.077012 1.134341 -0.217655 14 1 0 -3.076100 -1.136496 -0.215405 15 6 0 2.441408 0.000153 0.278456 16 1 0 2.336463 0.000411 1.370383 17 1 0 3.493642 0.000211 -0.036423 18 6 0 0.672430 -0.694001 -0.964173 19 1 0 0.319746 -1.380569 -1.716707 20 6 0 0.672440 0.693396 -0.964763 21 1 0 0.319954 1.379457 -1.717843 22 8 0 1.789631 1.150911 -0.265702 23 8 0 1.789951 -1.150977 -0.265218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409078 0.000000 3 C 2.399815 1.385902 0.000000 4 C 2.918396 2.515814 1.513209 0.000000 5 C 2.515847 2.918395 2.553191 1.552527 0.000000 6 C 1.385876 2.399781 2.724009 2.553233 1.513205 7 H 1.087057 2.167878 3.380899 4.003563 3.486051 8 H 2.167880 1.087056 2.151621 3.485997 4.003562 9 H 3.386546 2.144961 1.088832 2.215151 3.531806 10 H 3.850871 3.395929 2.161730 1.100247 2.200591 11 H 3.395897 3.850741 3.323419 2.200601 1.100249 12 H 2.144977 3.386533 3.802911 3.531829 2.215118 13 H 2.989935 3.484219 3.272851 2.177154 1.102043 14 H 3.483974 2.989744 2.127274 1.102041 2.177170 15 C 3.399395 3.398726 3.730522 4.683692 4.684084 16 H 3.077768 3.076782 3.779936 4.904060 4.904645 17 H 4.476952 4.476386 4.739350 5.670926 5.671260 18 C 3.118937 2.787834 2.239055 2.798933 3.160337 19 H 3.944730 3.416490 2.449205 2.741289 3.434785 20 C 2.787718 3.118578 2.965279 3.160782 2.799339 21 H 3.416053 3.944504 3.676697 3.435973 2.742074 22 O 3.041604 3.534384 3.823818 4.350437 3.918494 23 O 3.535640 3.042070 2.890227 3.918002 4.350462 6 7 8 9 10 6 C 0.000000 7 H 2.151602 0.000000 8 H 3.380874 2.496673 0.000000 9 H 3.802929 4.277952 2.476321 0.000000 10 H 3.323628 4.933225 4.300604 2.498619 0.000000 11 H 2.161740 4.300597 4.933088 4.200557 2.339461 12 H 1.088829 2.476363 4.277958 4.873937 4.200749 13 H 2.127243 3.837106 4.515884 4.218456 2.894372 14 H 3.272685 4.515621 3.836872 2.593654 1.750831 15 C 3.731685 3.537253 3.536189 4.119092 4.962075 16 H 3.781471 2.959228 2.957484 4.189484 5.384118 17 H 4.740372 4.528534 4.527620 5.013934 5.830630 18 C 2.965487 3.891243 3.417143 2.627276 2.788231 19 H 3.676374 4.824912 4.048499 2.528641 2.333008 20 C 2.239433 3.416877 3.890745 3.696595 3.320197 21 H 2.449194 4.047648 4.824499 4.455016 3.450870 22 O 2.890844 3.233884 4.024945 4.500397 4.640351 23 O 3.824856 4.026629 3.234471 3.006071 4.017814 11 12 13 14 15 11 H 0.000000 12 H 2.498621 0.000000 13 H 1.750818 2.593535 0.000000 14 H 2.894556 4.218286 2.270838 0.000000 15 C 4.962422 4.120907 5.655571 5.654977 0.000000 16 H 5.384726 4.191931 5.754422 5.753531 1.096959 17 H 5.830902 5.015581 6.670277 6.669756 1.098337 18 C 3.319393 3.696839 4.237740 3.848107 2.270520 19 H 3.449053 4.454572 4.484406 3.720920 3.223123 20 C 2.788606 2.627675 3.848505 4.238112 2.270557 21 H 2.334011 2.528234 3.721562 4.485590 3.223082 22 O 4.018581 3.007322 4.866909 5.376811 1.430093 23 O 4.639970 4.501709 5.377013 4.866327 1.430062 16 17 18 19 20 16 H 0.000000 17 H 1.821584 0.000000 18 C 2.949808 3.049900 0.000000 19 H 3.937561 3.847535 1.077993 0.000000 20 C 2.949934 3.049837 1.387398 2.234087 0.000000 21 H 3.937666 3.847310 2.234164 2.760026 1.077986 22 O 2.073511 2.068897 2.267091 3.267166 1.395035 23 O 2.073538 2.068851 1.395069 2.078710 2.267136 21 22 23 21 H 0.000000 22 O 2.078677 0.000000 23 O 3.267125 2.301888 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.701343 0.705772 1.465258 2 6 0 -0.700728 -0.703305 1.466333 3 6 0 -1.041584 -1.361830 0.295485 4 6 0 -2.081617 -0.777268 -0.635331 5 6 0 -2.082123 0.775259 -0.636670 6 6 0 -1.042771 1.362177 0.293417 7 1 0 -0.248733 1.250395 2.290013 8 1 0 -0.247715 -1.246277 2.291955 9 1 0 -0.887238 -2.436799 0.216905 10 1 0 -1.954769 -1.171566 -1.654635 11 1 0 -1.955304 1.167893 -1.656623 12 1 0 -0.889287 2.437136 0.213066 13 1 0 -3.070634 1.134364 -0.307446 14 1 0 -3.069797 -1.136472 -0.305231 15 6 0 2.431021 0.000135 0.348899 16 1 0 2.294367 0.000365 1.437313 17 1 0 3.491967 0.000196 0.064752 18 6 0 0.698923 -0.693977 -0.944664 19 1 0 0.368269 -1.380522 -1.707155 20 6 0 0.698956 0.693421 -0.945216 21 1 0 0.368522 1.379504 -1.708209 22 8 0 1.795349 1.150911 -0.213951 23 8 0 1.795644 -1.150976 -0.213520 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9372963 1.0403508 0.9660008 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 653.9009085301 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.04D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\transition part 2\reactants endo TS B3LPY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 -0.000013 0.013977 0.000001 Ang= -1.60 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.489163144 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002948367 -0.004669741 0.004934185 2 6 -0.002952603 0.004672082 0.004925969 3 6 0.004615652 0.000714581 -0.006781258 4 6 -0.004696691 -0.002880778 0.000206507 5 6 -0.004699910 0.002878656 0.000196337 6 6 0.004632796 -0.000721706 -0.006779109 7 1 0.000899334 0.000053359 -0.000299276 8 1 0.000904163 -0.000053185 -0.000299468 9 1 -0.000901918 -0.000164927 0.001926536 10 1 0.000433472 -0.000045124 0.001366674 11 1 0.000438142 0.000049104 0.001366391 12 1 -0.000902667 0.000170347 0.001931972 13 1 0.001475736 -0.000613490 -0.001110387 14 1 0.001474919 0.000613812 -0.001108816 15 6 -0.005948378 -0.000003069 -0.006539874 16 1 0.003045336 -0.000000092 -0.000696172 17 1 0.000458302 0.000000838 0.002510567 18 6 0.000414482 -0.006537808 0.006930736 19 1 0.000164449 0.002432486 -0.004603918 20 6 0.000406383 0.006543946 0.006917339 21 1 0.000156041 -0.002439743 -0.004605052 22 8 0.001763495 -0.004402114 -0.000195019 23 8 0.001767834 0.004402566 -0.000194865 ------------------------------------------------------------------- Cartesian Forces: Max 0.006930736 RMS 0.003195214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003875706 RMS 0.001173612 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 --- -0.04023 0.00016 0.00185 0.00285 0.00396 Eigenvalues --- 0.01340 0.01408 0.01493 0.01587 0.02301 Eigenvalues --- 0.02363 0.02525 0.02884 0.03290 0.03460 Eigenvalues --- 0.03605 0.04083 0.04379 0.04645 0.05180 Eigenvalues --- 0.05196 0.05495 0.07186 0.07280 0.07497 Eigenvalues --- 0.07631 0.07919 0.08519 0.09244 0.09516 Eigenvalues --- 0.09540 0.10077 0.10647 0.10979 0.11819 Eigenvalues --- 0.11893 0.12699 0.14563 0.18669 0.19106 Eigenvalues --- 0.23560 0.25497 0.25866 0.26161 0.28665 Eigenvalues --- 0.29827 0.30003 0.30434 0.31524 0.31923 Eigenvalues --- 0.32106 0.32770 0.34014 0.35286 0.35290 Eigenvalues --- 0.35988 0.36080 0.37512 0.38800 0.39134 Eigenvalues --- 0.41514 0.41735 0.43838 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D82 1 -0.55929 -0.55909 -0.17945 0.17932 0.14451 D78 R22 D11 D5 D14 1 -0.14444 0.12720 -0.11962 0.11959 -0.11568 RFO step: Lambda0=5.845406075D-04 Lambda=-2.38223079D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03521158 RMS(Int)= 0.00049686 Iteration 2 RMS(Cart)= 0.00054686 RMS(Int)= 0.00009887 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00009887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66277 -0.00346 0.00000 0.00341 0.00331 2.66608 R2 2.61893 0.00387 0.00000 -0.00443 -0.00448 2.61445 R3 2.05424 0.00020 0.00000 0.00077 0.00077 2.05501 R4 2.61897 0.00388 0.00000 -0.00449 -0.00454 2.61444 R5 2.05424 0.00020 0.00000 0.00078 0.00078 2.05501 R6 2.85955 0.00121 0.00000 0.00301 0.00300 2.86255 R7 2.05760 -0.00011 0.00000 -0.00006 -0.00006 2.05753 R8 4.23120 0.00085 0.00000 0.11013 0.11017 4.34137 R9 2.93385 0.00108 0.00000 0.01020 0.01018 2.94403 R10 2.07917 -0.00122 0.00000 -0.00377 -0.00377 2.07539 R11 2.08255 -0.00187 0.00000 -0.00629 -0.00629 2.07626 R12 2.85954 0.00121 0.00000 0.00305 0.00304 2.86259 R13 2.07917 -0.00122 0.00000 -0.00377 -0.00377 2.07540 R14 2.08256 -0.00187 0.00000 -0.00631 -0.00631 2.07625 R15 2.05759 -0.00011 0.00000 -0.00005 -0.00005 2.05754 R16 4.23191 0.00084 0.00000 0.10910 0.10913 4.34105 R17 2.07295 -0.00099 0.00000 0.00089 0.00089 2.07384 R18 2.07556 -0.00028 0.00000 0.00264 0.00264 2.07819 R19 2.70248 -0.00356 0.00000 -0.01184 -0.01179 2.69069 R20 2.70243 -0.00357 0.00000 -0.01176 -0.01172 2.69071 R21 2.03711 0.00161 0.00000 0.00455 0.00455 2.04166 R22 2.62180 0.00184 0.00000 -0.01006 -0.00999 2.61181 R23 2.63630 -0.00143 0.00000 -0.01135 -0.01137 2.62493 R24 2.03710 0.00161 0.00000 0.00457 0.00457 2.04167 R25 2.63623 -0.00143 0.00000 -0.01126 -0.01127 2.62496 A1 2.06507 -0.00011 0.00000 0.00310 0.00304 2.06811 A2 2.09468 0.00005 0.00000 -0.00333 -0.00352 2.09116 A3 2.10228 -0.00008 0.00000 -0.00570 -0.00587 2.09641 A4 2.06509 -0.00011 0.00000 0.00312 0.00306 2.06815 A5 2.09468 0.00005 0.00000 -0.00335 -0.00354 2.09114 A6 2.10227 -0.00008 0.00000 -0.00569 -0.00586 2.09641 A7 2.10036 -0.00010 0.00000 0.00308 0.00314 2.10351 A8 2.08888 -0.00032 0.00000 -0.00981 -0.00992 2.07897 A9 1.70622 0.00115 0.00000 0.00259 0.00262 1.70884 A10 2.02019 -0.00020 0.00000 0.00413 0.00416 2.02436 A11 1.64922 0.00028 0.00000 -0.00916 -0.00924 1.63997 A12 1.71562 0.00007 0.00000 0.01330 0.01339 1.72901 A13 1.96824 -0.00044 0.00000 0.00021 0.00013 1.96837 A14 1.93071 -0.00058 0.00000 -0.00576 -0.00573 1.92498 A15 1.88192 0.00060 0.00000 0.00289 0.00291 1.88483 A16 1.93650 0.00055 0.00000 0.00213 0.00213 1.93864 A17 1.90277 0.00004 0.00000 0.00040 0.00044 1.90321 A18 1.83803 -0.00013 0.00000 0.00027 0.00026 1.83829 A19 1.96829 -0.00044 0.00000 0.00016 0.00008 1.96837 A20 1.93652 0.00055 0.00000 0.00213 0.00213 1.93865 A21 1.90275 0.00004 0.00000 0.00043 0.00047 1.90322 A22 1.93072 -0.00058 0.00000 -0.00580 -0.00577 1.92495 A23 1.88188 0.00060 0.00000 0.00295 0.00297 1.88485 A24 1.83801 -0.00013 0.00000 0.00028 0.00027 1.83828 A25 2.10044 -0.00010 0.00000 0.00303 0.00309 2.10354 A26 2.08895 -0.00032 0.00000 -0.00988 -0.00998 2.07897 A27 1.70584 0.00115 0.00000 0.00294 0.00297 1.70880 A28 2.02015 -0.00020 0.00000 0.00410 0.00413 2.02429 A29 1.64929 0.00028 0.00000 -0.00916 -0.00924 1.64005 A30 1.71568 0.00007 0.00000 0.01331 0.01340 1.72908 A31 1.95738 -0.00272 0.00000 -0.03537 -0.03536 1.92202 A32 1.91237 0.00066 0.00000 0.00473 0.00477 1.91714 A33 1.91244 0.00065 0.00000 0.00466 0.00469 1.91714 A34 1.90445 0.00033 0.00000 0.00996 0.00991 1.91436 A35 1.90443 0.00033 0.00000 0.00998 0.00992 1.91435 A36 1.87072 0.00090 0.00000 0.00802 0.00763 1.87835 A37 1.53416 0.00092 0.00000 0.00990 0.00953 1.54369 A38 1.87393 -0.00033 0.00000 -0.00529 -0.00522 1.86871 A39 1.79580 0.00238 0.00000 0.01228 0.01228 1.80808 A40 2.26088 -0.00150 0.00000 -0.03772 -0.03768 2.22319 A41 1.98582 0.00115 0.00000 0.02794 0.02788 2.01370 A42 1.90474 -0.00104 0.00000 0.00229 0.00216 1.90690 A43 1.87380 -0.00033 0.00000 -0.00507 -0.00500 1.86880 A44 1.53380 0.00092 0.00000 0.01016 0.00980 1.54360 A45 1.79609 0.00238 0.00000 0.01222 0.01222 1.80831 A46 2.26104 -0.00150 0.00000 -0.03792 -0.03788 2.22315 A47 1.90472 -0.00104 0.00000 0.00226 0.00213 1.90685 A48 1.98582 0.00115 0.00000 0.02792 0.02786 2.01368 A49 1.86686 0.00059 0.00000 -0.00218 -0.00263 1.86423 A50 1.86682 0.00059 0.00000 -0.00215 -0.00261 1.86421 D1 0.00000 0.00000 0.00000 -0.00015 -0.00015 -0.00015 D2 2.92316 -0.00074 0.00000 -0.03100 -0.03106 2.89210 D3 -2.92308 0.00074 0.00000 0.03073 0.03079 -2.89228 D4 0.00008 0.00000 0.00000 -0.00012 -0.00012 -0.00003 D5 0.60055 0.00133 0.00000 -0.01146 -0.01145 0.58909 D6 -2.96083 -0.00040 0.00000 -0.01797 -0.01789 -2.97873 D7 -1.14234 0.00031 0.00000 -0.00316 -0.00308 -1.14542 D8 -2.76055 0.00061 0.00000 -0.04217 -0.04218 -2.80273 D9 -0.03874 -0.00112 0.00000 -0.04867 -0.04862 -0.08736 D10 1.77975 -0.00041 0.00000 -0.03387 -0.03381 1.74594 D11 -0.60071 -0.00133 0.00000 0.01172 0.01171 -0.58900 D12 2.96096 0.00040 0.00000 0.01781 0.01774 2.97870 D13 1.14231 -0.00031 0.00000 0.00322 0.00314 1.14545 D14 2.76030 -0.00061 0.00000 0.04240 0.04241 2.80271 D15 0.03878 0.00112 0.00000 0.04849 0.04844 0.08722 D16 -1.77987 0.00041 0.00000 0.03390 0.03384 -1.74602 D17 0.57016 0.00117 0.00000 -0.01195 -0.01193 0.55824 D18 2.75034 0.00111 0.00000 -0.01344 -0.01344 2.73689 D19 -1.53149 0.00099 0.00000 -0.01454 -0.01453 -1.54602 D20 -2.97572 -0.00053 0.00000 -0.02103 -0.02102 -2.99674 D21 -0.79554 -0.00058 0.00000 -0.02252 -0.02254 -0.81808 D22 1.20581 -0.00071 0.00000 -0.02361 -0.02363 1.18219 D23 -1.20497 -0.00034 0.00000 -0.00999 -0.00994 -1.21491 D24 0.97520 -0.00039 0.00000 -0.01149 -0.01146 0.96374 D25 2.97656 -0.00052 0.00000 -0.01258 -0.01254 2.96402 D26 3.00216 0.00161 0.00000 0.04032 0.04032 3.04248 D27 -0.99473 0.00028 0.00000 0.00252 0.00248 -0.99225 D28 1.01381 0.00006 0.00000 0.00853 0.00836 1.02217 D29 -1.16091 0.00176 0.00000 0.04203 0.04207 -1.11884 D30 1.12539 0.00044 0.00000 0.00423 0.00424 1.12962 D31 3.13393 0.00022 0.00000 0.01024 0.01011 -3.13915 D32 0.87870 0.00163 0.00000 0.04655 0.04656 0.92526 D33 -3.11818 0.00031 0.00000 0.00874 0.00872 -3.10946 D34 -1.10964 0.00008 0.00000 0.01476 0.01460 -1.09505 D35 -0.00029 0.00000 0.00000 0.00006 0.00006 -0.00023 D36 2.17679 -0.00067 0.00000 -0.00584 -0.00586 2.17093 D37 -2.08992 -0.00050 0.00000 -0.00404 -0.00405 -2.09397 D38 -2.17731 0.00067 0.00000 0.00587 0.00589 -2.17141 D39 -0.00022 0.00000 0.00000 -0.00003 -0.00003 -0.00026 D40 2.01626 0.00017 0.00000 0.00176 0.00178 2.01804 D41 2.08936 0.00050 0.00000 0.00411 0.00411 2.09348 D42 -2.01674 -0.00017 0.00000 -0.00180 -0.00181 -2.01855 D43 -0.00026 0.00000 0.00000 0.00000 0.00000 -0.00026 D44 -0.56971 -0.00117 0.00000 0.01179 0.01176 -0.55794 D45 2.97588 0.00053 0.00000 0.02127 0.02126 2.99714 D46 1.20504 0.00034 0.00000 0.01023 0.01017 1.21521 D47 -2.74995 -0.00111 0.00000 0.01336 0.01336 -2.73659 D48 0.79563 0.00058 0.00000 0.02284 0.02286 0.81849 D49 -0.97521 0.00039 0.00000 0.01180 0.01177 -0.96344 D50 1.53193 -0.00099 0.00000 0.01442 0.01441 1.54634 D51 -1.20568 0.00071 0.00000 0.02390 0.02391 -1.18177 D52 -2.97652 0.00052 0.00000 0.01286 0.01282 -2.96369 D53 0.99604 -0.00029 0.00000 -0.00315 -0.00312 0.99292 D54 -3.00084 -0.00161 0.00000 -0.04102 -0.04101 -3.04186 D55 -1.01256 -0.00006 0.00000 -0.00919 -0.00902 -1.02158 D56 -1.12411 -0.00045 0.00000 -0.00487 -0.00488 -1.12898 D57 1.16220 -0.00177 0.00000 -0.04273 -0.04278 1.11942 D58 -3.13270 -0.00022 0.00000 -0.01091 -0.01078 3.13970 D59 3.11948 -0.00031 0.00000 -0.00936 -0.00934 3.11015 D60 -0.87740 -0.00163 0.00000 -0.04722 -0.04723 -0.92463 D61 1.11088 -0.00009 0.00000 -0.01540 -0.01524 1.09565 D62 -1.93918 -0.00152 0.00000 -0.06338 -0.06336 -2.00254 D63 2.19477 0.00122 0.00000 -0.02897 -0.02893 2.16584 D64 0.13471 0.00014 0.00000 -0.05060 -0.05060 0.08412 D65 1.93886 0.00152 0.00000 0.06365 0.06363 2.00250 D66 -2.19505 -0.00122 0.00000 0.02920 0.02917 -2.16589 D67 -0.13498 -0.00014 0.00000 0.05083 0.05082 -0.08416 D68 -0.00072 0.00000 0.00000 0.00035 0.00035 -0.00036 D69 -1.78094 -0.00024 0.00000 0.00965 0.00960 -1.77134 D70 1.93427 0.00211 0.00000 0.01306 0.01302 1.94730 D71 1.78004 0.00024 0.00000 -0.00942 -0.00937 1.77067 D72 -0.00019 0.00000 0.00000 -0.00013 -0.00012 -0.00031 D73 -2.56816 0.00235 0.00000 0.00329 0.00330 -2.56485 D74 -1.93544 -0.00211 0.00000 -0.01233 -0.01229 -1.94773 D75 2.56752 -0.00235 0.00000 -0.00303 -0.00304 2.56447 D76 -0.00045 0.00000 0.00000 0.00038 0.00038 -0.00007 D77 -1.90127 -0.00034 0.00000 -0.03321 -0.03318 -1.93445 D78 2.75130 -0.00276 0.00000 -0.05705 -0.05731 2.69400 D79 0.08492 0.00001 0.00000 -0.03238 -0.03228 0.05264 D80 1.90197 0.00035 0.00000 0.03281 0.03279 1.93476 D81 -0.08420 -0.00001 0.00000 0.03177 0.03167 -0.05253 D82 -2.75086 0.00276 0.00000 0.05692 0.05719 -2.69367 Item Value Threshold Converged? Maximum Force 0.003876 0.000450 NO RMS Force 0.001174 0.000300 NO Maximum Displacement 0.220040 0.001800 NO RMS Displacement 0.035185 0.001200 NO Predicted change in Energy=-9.844617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.706695 0.706482 1.509536 2 6 0 -0.706218 -0.704348 1.510598 3 6 0 -1.064749 -1.365411 0.349337 4 6 0 -2.109810 -0.779933 -0.577849 5 6 0 -2.110130 0.777981 -0.579210 6 6 0 -1.065510 1.365513 0.347203 7 1 0 -0.214657 1.247934 2.314089 8 1 0 -0.213781 -1.244239 2.315959 9 1 0 -0.922237 -2.443079 0.287637 10 1 0 -1.981864 -1.175726 -1.594280 11 1 0 -1.982087 1.172062 -1.596299 12 1 0 -0.923753 2.443190 0.283877 13 1 0 -3.095338 1.136610 -0.250717 14 1 0 -3.094790 -1.138385 -0.248474 15 6 0 2.486534 0.000481 0.241765 16 1 0 2.452903 0.000974 1.338680 17 1 0 3.530242 0.000501 -0.104771 18 6 0 0.701333 -0.691428 -0.956240 19 1 0 0.338727 -1.347779 -1.734045 20 6 0 0.701098 0.690684 -0.956926 21 1 0 0.338495 1.346108 -1.735523 22 8 0 1.813572 1.149280 -0.262948 23 8 0 1.813977 -1.149024 -0.261909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410830 0.000000 3 C 2.401459 1.383502 0.000000 4 C 2.921530 2.517419 1.514797 0.000000 5 C 2.517459 2.921569 2.559131 1.557915 0.000000 6 C 1.383506 2.401438 2.730925 2.559146 1.514816 7 H 1.087464 2.167633 3.378236 4.008386 3.490681 8 H 2.167624 1.087466 2.146260 3.490649 4.008431 9 H 3.385149 2.136700 1.088800 2.219336 3.540868 10 H 3.847394 3.389652 2.157482 1.098251 2.205401 11 H 3.389632 3.847281 3.326527 2.205412 1.098256 12 H 2.136705 3.385138 3.811772 3.540879 2.219308 13 H 2.998186 3.492743 3.277722 2.179775 1.098707 14 H 3.492439 2.997999 2.128377 1.098709 2.179771 15 C 3.507477 3.507191 3.806421 4.733624 4.733691 16 H 3.241912 3.241463 3.901241 5.010114 5.010320 17 H 4.588685 4.588444 4.815170 5.713411 5.713437 18 C 3.164924 2.840186 2.297352 2.837875 3.194626 19 H 3.979160 3.468952 2.512078 2.766689 3.442296 20 C 2.839994 3.164700 3.008664 3.194936 2.837832 21 H 3.468711 3.979082 3.697035 3.443030 2.766874 22 O 3.112799 3.595934 3.870826 4.383372 3.953899 23 O 3.596485 3.113021 2.950848 3.953751 4.383223 6 7 8 9 10 6 C 0.000000 7 H 2.146256 0.000000 8 H 3.378202 2.492174 0.000000 9 H 3.811752 4.269749 2.460328 0.000000 10 H 3.326704 4.926713 4.291944 2.504118 0.000000 11 H 2.157485 4.291934 4.926579 4.212096 2.347789 12 H 1.088803 2.460328 4.269725 4.886271 4.212318 13 H 2.128405 3.858620 4.534274 4.222129 2.896875 14 H 3.277547 4.533918 3.858463 2.590296 1.746767 15 C 3.806764 3.625893 3.625370 4.194378 4.972033 16 H 3.901823 3.101968 3.101102 4.297634 5.445552 17 H 4.815441 4.629389 4.628933 5.094078 5.829705 18 C 3.008605 3.910909 3.442429 2.692859 2.800211 19 H 3.696679 4.840594 4.088829 2.622387 2.331153 20 C 2.297183 3.442190 3.910589 3.742275 3.329863 21 H 2.511843 4.088394 4.840394 4.476669 3.429819 22 O 2.950957 3.280939 4.060770 4.548938 4.645797 23 O 3.871092 4.061591 3.281199 3.076271 4.022975 11 12 13 14 15 11 H 0.000000 12 H 2.504176 0.000000 13 H 1.746761 2.590120 0.000000 14 H 2.897052 4.221904 2.274995 0.000000 15 C 4.971887 4.195076 5.717572 5.717389 0.000000 16 H 5.445612 4.298701 5.882077 5.881674 1.097430 17 H 5.829492 5.094688 6.723864 6.723746 1.099733 18 C 3.329116 3.742274 4.272492 3.887320 2.258517 19 H 3.428520 4.476305 4.490573 3.746973 3.214764 20 C 2.800000 2.692769 3.887223 4.272723 2.258545 21 H 2.331261 2.621990 3.746965 4.491266 3.214724 22 O 4.023104 3.076713 4.908941 5.415315 1.423852 23 O 4.645227 4.549400 5.415313 4.908797 1.423862 16 17 18 19 20 16 H 0.000000 17 H 1.801169 0.000000 18 C 2.968851 3.034220 0.000000 19 H 3.966172 3.828598 1.080399 0.000000 20 C 2.968894 3.034235 1.382112 2.211461 0.000000 21 H 3.966211 3.828480 2.211444 2.693887 1.080404 22 O 2.071850 2.071635 2.259631 3.251861 1.389070 23 O 2.071860 2.071633 1.389052 2.093574 2.259662 21 22 23 21 H 0.000000 22 O 2.093578 0.000000 23 O 3.251810 2.298304 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773078 0.705868 1.471908 2 6 0 -0.772846 -0.704962 1.472302 3 6 0 -1.079327 -1.365409 0.295886 4 6 0 -2.081920 -0.779317 -0.676696 5 6 0 -2.081962 0.778599 -0.677309 6 6 0 -1.079610 1.365517 0.295052 7 1 0 -0.317331 1.246854 2.297865 8 1 0 -0.316888 -1.245320 2.298558 9 1 0 -0.934357 -2.443070 0.240077 10 1 0 -1.908831 -1.174641 -1.686603 11 1 0 -1.908635 1.173148 -1.687485 12 1 0 -0.935020 2.443200 0.238635 13 1 0 -3.080788 1.137228 -0.392903 14 1 0 -3.080659 -1.137767 -0.391746 15 6 0 2.473411 -0.000039 0.347451 16 1 0 2.390898 -0.000068 1.441775 17 1 0 3.531534 -0.000021 0.047802 18 6 0 0.743312 -0.691083 -0.929308 19 1 0 0.415660 -1.347002 -1.722829 20 6 0 0.743301 0.691029 -0.929330 21 1 0 0.415871 1.346885 -1.723003 22 8 0 1.823785 1.149112 -0.186210 23 8 0 1.823822 -1.149193 -0.186274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9279526 1.0115853 0.9432534 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.1504415410 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\transition part 2\reactants endo TS B3LPY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.000225 0.008548 0.000060 Ang= -0.98 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490181963 A.U. after 13 cycles NFock= 13 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 -0.000303321 -0.000412441 0.000596076 2 6 -0.000305460 0.000412001 0.000598303 3 6 0.000581901 -0.000010380 -0.001028074 4 6 -0.000536824 -0.000112395 0.000273572 5 6 -0.000527488 0.000113809 0.000272974 6 6 0.000573669 0.000010272 -0.001027112 7 1 -0.000044590 -0.000002422 0.000054010 8 1 -0.000045220 0.000001479 0.000053519 9 1 -0.000219747 -0.000048625 0.000251507 10 1 0.000113051 0.000022850 -0.000010859 11 1 0.000113599 -0.000023068 -0.000010494 12 1 -0.000216802 0.000048627 0.000252615 13 1 -0.000053887 0.000029413 -0.000084700 14 1 -0.000054388 -0.000028937 -0.000085771 15 6 0.000516347 -0.000003276 0.000099236 16 1 0.000204844 -0.000000488 -0.000306628 17 1 0.000066235 -0.000000320 -0.000242701 18 6 -0.000773345 -0.001216277 0.000550122 19 1 0.000250476 0.000258598 -0.000511186 20 6 -0.000765370 0.001218293 0.000535189 21 1 0.000248248 -0.000260716 -0.000509498 22 8 0.000582837 -0.000153340 0.000139066 23 8 0.000595236 0.000157343 0.000140836 ------------------------------------------------------------------- Cartesian Forces: Max 0.001218293 RMS 0.000413878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000823973 RMS 0.000229956 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 --- -0.03860 0.00016 0.00185 0.00263 0.00396 Eigenvalues --- 0.01339 0.01426 0.01493 0.01600 0.02298 Eigenvalues --- 0.02363 0.02524 0.02839 0.03234 0.03459 Eigenvalues --- 0.03605 0.04082 0.04374 0.04643 0.05180 Eigenvalues --- 0.05196 0.05475 0.07182 0.07252 0.07496 Eigenvalues --- 0.07572 0.07930 0.08517 0.09211 0.09499 Eigenvalues --- 0.09512 0.10051 0.10646 0.10974 0.11808 Eigenvalues --- 0.11869 0.12691 0.14558 0.18663 0.19036 Eigenvalues --- 0.23550 0.25492 0.25865 0.26143 0.28665 Eigenvalues --- 0.29820 0.29991 0.30434 0.31524 0.31922 Eigenvalues --- 0.32061 0.32768 0.34011 0.35286 0.35289 Eigenvalues --- 0.35987 0.36079 0.37507 0.38800 0.39122 Eigenvalues --- 0.41509 0.41731 0.43822 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D73 D82 1 -0.56108 -0.56099 -0.17502 0.17495 0.15460 D78 R22 D5 D11 D44 1 -0.15452 0.12462 0.11797 -0.11791 -0.11217 RFO step: Lambda0=1.159401634D-05 Lambda=-1.87266914D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02334718 RMS(Int)= 0.00046192 Iteration 2 RMS(Cart)= 0.00055348 RMS(Int)= 0.00011978 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00011978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66608 -0.00024 0.00000 0.00116 0.00111 2.66720 R2 2.61445 0.00054 0.00000 -0.00059 -0.00062 2.61383 R3 2.05501 0.00002 0.00000 -0.00002 -0.00002 2.05499 R4 2.61444 0.00054 0.00000 -0.00047 -0.00049 2.61395 R5 2.05501 0.00002 0.00000 -0.00003 -0.00003 2.05498 R6 2.86255 0.00019 0.00000 0.00060 0.00062 2.86318 R7 2.05753 0.00001 0.00000 0.00015 0.00015 2.05769 R8 4.34137 0.00037 0.00000 0.02069 0.02068 4.36205 R9 2.94403 0.00003 0.00000 0.00067 0.00074 2.94477 R10 2.07539 0.00002 0.00000 0.00023 0.00023 2.07562 R11 2.07626 0.00003 0.00000 0.00010 0.00010 2.07636 R12 2.86259 0.00019 0.00000 0.00049 0.00052 2.86311 R13 2.07540 0.00002 0.00000 0.00023 0.00023 2.07564 R14 2.07625 0.00003 0.00000 0.00013 0.00013 2.07638 R15 2.05754 0.00001 0.00000 0.00014 0.00014 2.05768 R16 4.34105 0.00037 0.00000 0.02311 0.02310 4.36415 R17 2.07384 -0.00031 0.00000 -0.00046 -0.00046 2.07338 R18 2.07819 0.00014 0.00000 0.00206 0.00206 2.08026 R19 2.69069 0.00008 0.00000 0.00005 0.00003 2.69072 R20 2.69071 0.00007 0.00000 -0.00011 -0.00012 2.69059 R21 2.04166 0.00012 0.00000 0.00081 0.00081 2.04247 R22 2.61181 0.00082 0.00000 -0.00001 -0.00001 2.61180 R23 2.62493 0.00072 0.00000 0.00092 0.00093 2.62586 R24 2.04167 0.00012 0.00000 0.00076 0.00076 2.04243 R25 2.62496 0.00071 0.00000 0.00065 0.00065 2.62562 A1 2.06811 -0.00001 0.00000 0.00082 0.00083 2.06895 A2 2.09116 -0.00003 0.00000 -0.00055 -0.00056 2.09060 A3 2.09641 0.00004 0.00000 0.00033 0.00032 2.09673 A4 2.06815 -0.00001 0.00000 0.00065 0.00067 2.06881 A5 2.09114 -0.00003 0.00000 -0.00050 -0.00052 2.09062 A6 2.09641 0.00004 0.00000 0.00038 0.00038 2.09679 A7 2.10351 -0.00012 0.00000 0.00046 0.00045 2.10395 A8 2.07897 -0.00001 0.00000 -0.00172 -0.00175 2.07722 A9 1.70884 0.00031 0.00000 -0.00115 -0.00112 1.70773 A10 2.02436 0.00000 0.00000 -0.00026 -0.00023 2.02412 A11 1.63997 -0.00002 0.00000 -0.00061 -0.00065 1.63932 A12 1.72901 0.00000 0.00000 0.00563 0.00563 1.73464 A13 1.96837 0.00001 0.00000 0.00055 0.00054 1.96891 A14 1.92498 -0.00007 0.00000 -0.00160 -0.00159 1.92338 A15 1.88483 0.00008 0.00000 0.00103 0.00103 1.88587 A16 1.93864 0.00001 0.00000 -0.00143 -0.00142 1.93722 A17 1.90321 -0.00002 0.00000 0.00155 0.00154 1.90475 A18 1.83829 0.00000 0.00000 -0.00002 -0.00002 1.83827 A19 1.96837 0.00001 0.00000 0.00056 0.00055 1.96891 A20 1.93865 0.00001 0.00000 -0.00140 -0.00139 1.93726 A21 1.90322 -0.00002 0.00000 0.00151 0.00151 1.90472 A22 1.92495 -0.00007 0.00000 -0.00159 -0.00159 1.92337 A23 1.88485 0.00007 0.00000 0.00109 0.00109 1.88594 A24 1.83828 0.00000 0.00000 -0.00008 -0.00008 1.83820 A25 2.10354 -0.00012 0.00000 0.00069 0.00068 2.10421 A26 2.07897 -0.00001 0.00000 -0.00165 -0.00168 2.07729 A27 1.70880 0.00031 0.00000 -0.00162 -0.00159 1.70722 A28 2.02429 0.00000 0.00000 -0.00014 -0.00011 2.02418 A29 1.64005 -0.00002 0.00000 -0.00113 -0.00117 1.63887 A30 1.72908 0.00000 0.00000 0.00561 0.00562 1.73469 A31 1.92202 0.00000 0.00000 0.00043 0.00042 1.92244 A32 1.91714 0.00008 0.00000 -0.00213 -0.00197 1.91517 A33 1.91714 0.00008 0.00000 -0.00200 -0.00184 1.91530 A34 1.91436 -0.00001 0.00000 0.00108 0.00123 1.91559 A35 1.91435 -0.00001 0.00000 0.00110 0.00125 1.91560 A36 1.87835 -0.00015 0.00000 0.00156 0.00091 1.87926 A37 1.54369 -0.00001 0.00000 0.00366 0.00363 1.54731 A38 1.86871 -0.00010 0.00000 -0.00076 -0.00075 1.86796 A39 1.80808 0.00077 0.00000 0.00079 0.00091 1.80899 A40 2.22319 -0.00007 0.00000 -0.00594 -0.00588 2.21732 A41 2.01370 0.00004 0.00000 0.00366 0.00377 2.01747 A42 1.90690 -0.00029 0.00000 0.00028 0.00007 1.90697 A43 1.86880 -0.00010 0.00000 -0.00137 -0.00136 1.86744 A44 1.54360 -0.00001 0.00000 0.00297 0.00293 1.54653 A45 1.80831 0.00077 0.00000 0.00059 0.00071 1.80902 A46 2.22315 -0.00007 0.00000 -0.00552 -0.00545 2.21770 A47 1.90685 -0.00029 0.00000 0.00049 0.00028 1.90713 A48 2.01368 0.00004 0.00000 0.00389 0.00400 2.01768 A49 1.86423 0.00037 0.00000 0.00221 0.00138 1.86562 A50 1.86421 0.00037 0.00000 0.00225 0.00143 1.86564 D1 -0.00015 0.00000 0.00000 0.00028 0.00028 0.00014 D2 2.89210 -0.00001 0.00000 0.00271 0.00270 2.89480 D3 -2.89228 0.00001 0.00000 -0.00243 -0.00241 -2.89470 D4 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D5 0.58909 0.00022 0.00000 -0.00402 -0.00401 0.58508 D6 -2.97873 -0.00010 0.00000 -0.00699 -0.00697 -2.98570 D7 -1.14542 0.00008 0.00000 -0.00184 -0.00180 -1.14722 D8 -2.80273 0.00020 0.00000 -0.00142 -0.00143 -2.80416 D9 -0.08736 -0.00012 0.00000 -0.00440 -0.00439 -0.09175 D10 1.74594 0.00006 0.00000 0.00076 0.00078 1.74672 D11 -0.58900 -0.00022 0.00000 0.00329 0.00329 -0.58571 D12 2.97870 0.00010 0.00000 0.00740 0.00739 2.98608 D13 1.14545 -0.00008 0.00000 0.00197 0.00193 1.14738 D14 2.80271 -0.00020 0.00000 0.00099 0.00100 2.80371 D15 0.08722 0.00012 0.00000 0.00510 0.00509 0.09232 D16 -1.74602 -0.00006 0.00000 -0.00034 -0.00036 -1.74639 D17 0.55824 0.00021 0.00000 -0.00297 -0.00298 0.55526 D18 2.73689 0.00017 0.00000 -0.00566 -0.00566 2.73123 D19 -1.54602 0.00018 0.00000 -0.00595 -0.00595 -1.55197 D20 -2.99674 -0.00010 0.00000 -0.00731 -0.00732 -3.00406 D21 -0.81808 -0.00015 0.00000 -0.01000 -0.01000 -0.82809 D22 1.18219 -0.00014 0.00000 -0.01029 -0.01029 1.17190 D23 -1.21491 -0.00012 0.00000 -0.00133 -0.00135 -1.21626 D24 0.96374 -0.00016 0.00000 -0.00403 -0.00403 0.95971 D25 2.96402 -0.00015 0.00000 -0.00431 -0.00432 2.95970 D26 3.04248 0.00019 0.00000 0.00494 0.00492 3.04739 D27 -0.99225 0.00009 0.00000 -0.00020 -0.00017 -0.99241 D28 1.02217 0.00008 0.00000 0.00016 0.00001 1.02218 D29 -1.11884 0.00011 0.00000 0.00509 0.00506 -1.11378 D30 1.12962 0.00002 0.00000 -0.00005 -0.00003 1.12960 D31 -3.13915 0.00001 0.00000 0.00031 0.00015 -3.13899 D32 0.92526 0.00011 0.00000 0.00558 0.00558 0.93084 D33 -3.10946 0.00002 0.00000 0.00044 0.00050 -3.10896 D34 -1.09505 0.00000 0.00000 0.00080 0.00068 -1.09437 D35 -0.00023 0.00000 0.00000 -0.00060 -0.00060 -0.00083 D36 2.17093 -0.00009 0.00000 -0.00336 -0.00335 2.16758 D37 -2.09397 -0.00009 0.00000 -0.00336 -0.00335 -2.09732 D38 -2.17141 0.00009 0.00000 0.00220 0.00219 -2.16922 D39 -0.00026 0.00000 0.00000 -0.00056 -0.00056 -0.00082 D40 2.01804 0.00000 0.00000 -0.00056 -0.00056 2.01748 D41 2.09348 0.00009 0.00000 0.00211 0.00211 2.09559 D42 -2.01855 0.00000 0.00000 -0.00065 -0.00065 -2.01920 D43 -0.00026 0.00000 0.00000 -0.00065 -0.00065 -0.00091 D44 -0.55794 -0.00021 0.00000 0.00406 0.00407 -0.55387 D45 2.99714 0.00010 0.00000 0.00731 0.00732 3.00446 D46 1.21521 0.00012 0.00000 0.00160 0.00161 1.21682 D47 -2.73659 -0.00017 0.00000 0.00671 0.00671 -2.72988 D48 0.81849 0.00015 0.00000 0.00995 0.00996 0.82845 D49 -0.96344 0.00016 0.00000 0.00424 0.00425 -0.95919 D50 1.54634 -0.00018 0.00000 0.00704 0.00704 1.55338 D51 -1.18177 0.00014 0.00000 0.01029 0.01029 -1.17148 D52 -2.96369 0.00015 0.00000 0.00457 0.00458 -2.95912 D53 0.99292 -0.00009 0.00000 0.00022 0.00018 0.99310 D54 -3.04186 -0.00019 0.00000 -0.00486 -0.00484 -3.04670 D55 -1.02158 -0.00008 0.00000 -0.00004 0.00010 -1.02147 D56 -1.12898 -0.00002 0.00000 0.00001 -0.00001 -1.12900 D57 1.11942 -0.00012 0.00000 -0.00506 -0.00503 1.11439 D58 3.13970 -0.00001 0.00000 -0.00024 -0.00009 3.13961 D59 3.11015 -0.00002 0.00000 -0.00049 -0.00055 3.10959 D60 -0.92463 -0.00011 0.00000 -0.00557 -0.00557 -0.93021 D61 1.09565 -0.00001 0.00000 -0.00075 -0.00062 1.09502 D62 -2.00254 -0.00017 0.00000 -0.06486 -0.06476 -2.06730 D63 2.16584 -0.00022 0.00000 -0.06472 -0.06481 2.10102 D64 0.08412 -0.00011 0.00000 -0.06756 -0.06755 0.01656 D65 2.00250 0.00017 0.00000 0.06449 0.06439 2.06689 D66 -2.16589 0.00022 0.00000 0.06445 0.06454 -2.10134 D67 -0.08416 0.00011 0.00000 0.06728 0.06727 -0.01689 D68 -0.00036 0.00000 0.00000 -0.00003 -0.00003 -0.00040 D69 -1.77134 0.00013 0.00000 -0.00028 -0.00028 -1.77162 D70 1.94730 0.00071 0.00000 0.00020 0.00024 1.94754 D71 1.77067 -0.00013 0.00000 0.00146 0.00145 1.77212 D72 -0.00031 0.00000 0.00000 0.00121 0.00120 0.00089 D73 -2.56485 0.00057 0.00000 0.00169 0.00172 -2.56313 D74 -1.94773 -0.00071 0.00000 -0.00070 -0.00075 -1.94848 D75 2.56447 -0.00057 0.00000 -0.00095 -0.00099 2.56348 D76 -0.00007 0.00000 0.00000 -0.00047 -0.00048 -0.00055 D77 -1.93445 -0.00021 0.00000 -0.04139 -0.04137 -1.97582 D78 2.69400 -0.00059 0.00000 -0.04699 -0.04705 2.64695 D79 0.05264 -0.00007 0.00000 -0.04175 -0.04176 0.01089 D80 1.93476 0.00021 0.00000 0.04144 0.04142 1.97618 D81 -0.05253 0.00007 0.00000 0.04250 0.04251 -0.01002 D82 -2.69367 0.00059 0.00000 0.04622 0.04627 -2.64741 Item Value Threshold Converged? Maximum Force 0.000824 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.175103 0.001800 NO RMS Displacement 0.023304 0.001200 NO Predicted change in Energy=-9.154038D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728537 0.706825 1.517075 2 6 0 -0.727860 -0.704594 1.518081 3 6 0 -1.078237 -1.366346 0.355031 4 6 0 -2.114260 -0.780093 -0.582291 5 6 0 -2.114617 0.778211 -0.583769 6 6 0 -1.079666 1.366713 0.353270 7 1 0 -0.243833 1.247781 2.326387 8 1 0 -0.242621 -1.243953 2.328129 9 1 0 -0.940739 -2.445068 0.299222 10 1 0 -1.973515 -1.174547 -1.597682 11 1 0 -1.973225 1.170844 -1.599783 12 1 0 -0.942857 2.445434 0.295842 13 1 0 -3.103589 1.138412 -0.268341 14 1 0 -3.102762 -1.140175 -0.265292 15 6 0 2.516716 0.000304 0.223562 16 1 0 2.545563 0.000897 1.320368 17 1 0 3.539852 0.000265 -0.182651 18 6 0 0.708093 -0.691503 -0.941831 19 1 0 0.351475 -1.343118 -1.726950 20 6 0 0.708208 0.690603 -0.942780 21 1 0 0.351107 1.341514 -1.728232 22 8 0 1.815104 1.149537 -0.239476 23 8 0 1.815462 -1.149493 -0.238397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411420 0.000000 3 C 2.402223 1.383244 0.000000 4 C 2.922071 2.517810 1.515127 0.000000 5 C 2.517908 2.922255 2.560186 1.558305 0.000000 6 C 1.383180 2.402262 2.733060 2.560163 1.515091 7 H 1.087454 2.167811 3.378777 4.008887 3.491322 8 H 2.167824 1.087449 2.146241 3.491239 4.009073 9 H 3.385650 2.135458 1.088880 2.219540 3.542201 10 H 3.845939 3.388288 2.156710 1.098372 2.204812 11 H 3.388122 3.845683 3.325603 2.204844 1.098380 12 H 2.135440 3.385671 3.814643 3.542221 2.219542 13 H 3.002474 3.497437 3.280924 2.181284 1.098774 14 H 3.496454 3.001718 2.129473 1.098765 2.181298 15 C 3.564269 3.563696 3.848208 4.764909 4.765099 16 H 3.355109 3.354416 3.991636 5.093527 5.093843 17 H 4.648380 4.647868 4.845975 5.721683 5.721811 18 C 3.172609 2.848385 2.308298 2.846541 3.202493 19 H 3.986527 3.478923 2.525720 2.776165 3.447973 20 C 2.848752 3.172492 3.017737 3.203003 2.846912 21 H 3.478574 3.986135 3.703446 3.448540 2.776131 22 O 3.122751 3.604646 3.880016 4.391002 3.962212 23 O 3.605486 3.122761 2.961870 3.961998 4.390996 6 7 8 9 10 6 C 0.000000 7 H 2.146148 0.000000 8 H 3.378800 2.491735 0.000000 9 H 3.814694 4.269918 2.458965 0.000000 10 H 3.326136 4.925220 4.291015 2.505812 0.000000 11 H 2.156671 4.290865 4.924910 4.212727 2.345392 12 H 1.088878 2.458886 4.269907 4.890503 4.213307 13 H 2.129503 3.863001 4.538994 4.223906 2.897240 14 H 3.280247 4.537907 3.862255 2.587618 1.746896 15 C 3.849398 3.687642 3.686640 4.235512 4.985918 16 H 3.992871 3.216757 3.215463 4.379473 5.506247 17 H 4.847096 4.708273 4.707355 5.127138 5.812032 18 C 3.018215 3.917682 3.449884 2.708108 2.802587 19 H 3.703872 4.847339 4.099568 2.643763 2.334675 20 C 2.309408 3.450259 3.917325 3.754201 3.331564 21 H 2.525945 4.099106 4.846774 4.485268 3.428042 22 O 2.962804 3.291280 4.068860 4.561365 4.647550 23 O 3.881124 4.070102 3.291153 3.092603 4.025497 11 12 13 14 15 11 H 0.000000 12 H 2.505919 0.000000 13 H 1.746858 2.587541 0.000000 14 H 2.897849 4.223346 2.278589 0.000000 15 C 4.985411 4.237043 5.755440 5.754842 0.000000 16 H 5.505952 4.381152 5.977529 5.976616 1.097185 17 H 5.811415 5.128595 6.740774 6.740308 1.100825 18 C 3.330271 3.754710 4.281483 3.896361 2.260057 19 H 3.426428 4.485545 4.497000 3.756247 3.208980 20 C 2.802208 2.709176 3.896819 4.281849 2.259993 21 H 2.334127 2.643834 3.755990 4.497576 3.209082 22 O 4.025211 3.093907 4.918790 5.424837 1.423868 23 O 4.646664 4.562591 5.425170 4.918306 1.423797 16 17 18 19 20 16 H 0.000000 17 H 1.802131 0.000000 18 C 2.995540 3.012268 0.000000 19 H 3.988301 3.788837 1.080829 0.000000 20 C 2.995565 3.012071 1.382106 2.208665 0.000000 21 H 3.988339 3.788913 2.208851 2.684632 1.080805 22 O 2.070279 2.073358 2.260134 3.250865 1.389416 23 O 2.070313 2.073300 1.389546 2.096792 2.260115 21 22 23 21 H 0.000000 22 O 2.096792 0.000000 23 O 3.251008 2.299030 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794572 0.706415 1.471915 2 6 0 -0.793949 -0.705005 1.472545 3 6 0 -1.090969 -1.366417 0.294548 4 6 0 -2.083201 -0.779877 -0.688842 5 6 0 -2.083482 0.778428 -0.689886 6 6 0 -1.092302 1.366642 0.293509 7 1 0 -0.347248 1.247129 2.302629 8 1 0 -0.346129 -1.244605 2.303709 9 1 0 -0.951076 -2.445125 0.244753 10 1 0 -1.896335 -1.174042 -1.696878 11 1 0 -1.895937 1.171350 -1.698289 12 1 0 -0.953012 2.445377 0.242684 13 1 0 -3.085798 1.138557 -0.419748 14 1 0 -3.085123 -1.140031 -0.417318 15 6 0 2.506248 0.000205 0.327422 16 1 0 2.485086 0.000483 1.424403 17 1 0 3.546831 0.000263 -0.031747 18 6 0 0.752604 -0.691235 -0.919374 19 1 0 0.432130 -1.342619 -1.720115 20 6 0 0.752770 0.690871 -0.919920 21 1 0 0.431835 1.342013 -1.720641 22 8 0 1.826470 1.149583 -0.166776 23 8 0 1.826767 -1.149447 -0.166343 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9293838 1.0024572 0.9345914 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.8917679685 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.11D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\transition part 2\reactants endo TS B3LPY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000102 0.001944 -0.000060 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490315140 A.U. after 12 cycles NFock= 12 Conv=0.88D-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 -0.000093405 0.000065857 -0.000073319 2 6 -0.000093832 -0.000072780 -0.000093741 3 6 -0.000040490 -0.000012959 0.000075260 4 6 0.000073915 0.000084386 -0.000032276 5 6 0.000056584 -0.000083987 -0.000030969 6 6 -0.000017718 0.000017849 0.000052182 7 1 -0.000009880 0.000020657 -0.000017405 8 1 -0.000008303 -0.000021081 -0.000017447 9 1 0.000006764 0.000012597 -0.000039992 10 1 -0.000025087 0.000018351 0.000018557 11 1 -0.000024281 -0.000017819 0.000018255 12 1 -0.000001718 -0.000010668 -0.000034705 13 1 0.000038935 -0.000014440 0.000022235 14 1 0.000037664 0.000014207 0.000023641 15 6 -0.000025995 0.000006373 0.000335250 16 1 0.000241032 -0.000000594 -0.000462195 17 1 -0.000006147 0.000000765 -0.000182307 18 6 0.000077070 0.000161408 -0.000094657 19 1 -0.000043469 -0.000085713 0.000108514 20 6 0.000031006 -0.000162400 -0.000067369 21 1 -0.000033240 0.000083598 0.000098743 22 8 -0.000056536 -0.000163385 0.000196136 23 8 -0.000082872 0.000159777 0.000197609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000462195 RMS 0.000104833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000446724 RMS 0.000079706 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 --- -0.03860 0.00016 0.00073 0.00185 0.00396 Eigenvalues --- 0.01339 0.01441 0.01492 0.01601 0.02304 Eigenvalues --- 0.02362 0.02524 0.02830 0.03246 0.03459 Eigenvalues --- 0.03605 0.04082 0.04376 0.04643 0.05180 Eigenvalues --- 0.05193 0.05486 0.07182 0.07209 0.07496 Eigenvalues --- 0.07547 0.07928 0.08517 0.09202 0.09498 Eigenvalues --- 0.09506 0.10039 0.10646 0.10972 0.11809 Eigenvalues --- 0.11872 0.12686 0.14556 0.18659 0.19009 Eigenvalues --- 0.23520 0.25490 0.25864 0.26114 0.28665 Eigenvalues --- 0.29794 0.29963 0.30433 0.31524 0.31920 Eigenvalues --- 0.32050 0.32746 0.33987 0.35286 0.35289 Eigenvalues --- 0.35987 0.36079 0.37485 0.38799 0.39118 Eigenvalues --- 0.41507 0.41717 0.43815 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D78 1 -0.56056 -0.56046 -0.17486 0.17481 -0.15436 D82 R22 D5 D11 D17 1 0.15434 0.12463 0.11790 -0.11788 0.11212 RFO step: Lambda0=5.658247255D-08 Lambda=-2.22529953D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04809888 RMS(Int)= 0.00261345 Iteration 2 RMS(Cart)= 0.00315319 RMS(Int)= 0.00074659 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00074659 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66720 0.00006 0.00000 0.00004 -0.00020 2.66700 R2 2.61383 -0.00012 0.00000 0.00073 0.00062 2.61445 R3 2.05499 -0.00001 0.00000 -0.00046 -0.00046 2.05453 R4 2.61395 -0.00014 0.00000 -0.00084 -0.00095 2.61301 R5 2.05498 -0.00001 0.00000 -0.00034 -0.00034 2.05464 R6 2.86318 -0.00006 0.00000 -0.00065 -0.00048 2.86269 R7 2.05769 -0.00001 0.00000 0.00010 0.00010 2.05778 R8 4.36205 0.00000 0.00000 0.01181 0.01174 4.37379 R9 2.94477 -0.00012 0.00000 -0.00104 -0.00060 2.94417 R10 2.07562 -0.00002 0.00000 0.00020 0.00020 2.07583 R11 2.07636 -0.00004 0.00000 -0.00007 -0.00007 2.07630 R12 2.86311 -0.00005 0.00000 0.00035 0.00052 2.86363 R13 2.07564 -0.00002 0.00000 0.00007 0.00007 2.07571 R14 2.07638 -0.00004 0.00000 -0.00030 -0.00030 2.07609 R15 2.05768 -0.00001 0.00000 0.00018 0.00018 2.05786 R16 4.36415 0.00000 0.00000 -0.01602 -0.01607 4.34808 R17 2.07338 -0.00045 0.00000 -0.00322 -0.00322 2.07016 R18 2.08026 0.00006 0.00000 0.00495 0.00495 2.08521 R19 2.69072 -0.00012 0.00000 -0.00436 -0.00445 2.68627 R20 2.69059 -0.00011 0.00000 -0.00248 -0.00265 2.68793 R21 2.04247 -0.00002 0.00000 0.00038 0.00038 2.04285 R22 2.61180 -0.00006 0.00000 0.00002 -0.00002 2.61178 R23 2.62586 0.00005 0.00000 -0.00171 -0.00172 2.62414 R24 2.04243 -0.00001 0.00000 0.00097 0.00097 2.04339 R25 2.62562 0.00006 0.00000 0.00161 0.00173 2.62735 A1 2.06895 0.00000 0.00000 -0.00098 -0.00086 2.06809 A2 2.09060 0.00003 0.00000 0.00077 0.00069 2.09129 A3 2.09673 -0.00003 0.00000 0.00089 0.00083 2.09755 A4 2.06881 0.00000 0.00000 0.00071 0.00083 2.06964 A5 2.09062 0.00002 0.00000 0.00037 0.00029 2.09091 A6 2.09679 -0.00003 0.00000 0.00015 0.00009 2.09688 A7 2.10395 -0.00002 0.00000 0.00270 0.00263 2.10659 A8 2.07722 0.00002 0.00000 0.00008 -0.00008 2.07714 A9 1.70773 0.00009 0.00000 -0.00741 -0.00723 1.70050 A10 2.02412 0.00000 0.00000 -0.00064 -0.00042 2.02370 A11 1.63932 -0.00009 0.00000 -0.00031 -0.00056 1.63876 A12 1.73464 0.00000 0.00000 0.00289 0.00294 1.73758 A13 1.96891 0.00002 0.00000 0.00016 0.00008 1.96899 A14 1.92338 0.00002 0.00000 -0.00062 -0.00060 1.92279 A15 1.88587 -0.00003 0.00000 0.00073 0.00076 1.88662 A16 1.93722 -0.00001 0.00000 -0.00023 -0.00017 1.93705 A17 1.90475 -0.00001 0.00000 0.00053 0.00051 1.90526 A18 1.83827 0.00001 0.00000 -0.00057 -0.00058 1.83769 A19 1.96891 0.00002 0.00000 0.00003 -0.00004 1.96888 A20 1.93726 -0.00001 0.00000 -0.00066 -0.00060 1.93665 A21 1.90472 -0.00001 0.00000 0.00095 0.00094 1.90566 A22 1.92337 0.00002 0.00000 -0.00049 -0.00047 1.92290 A23 1.88594 -0.00002 0.00000 -0.00014 -0.00012 1.88582 A24 1.83820 0.00001 0.00000 0.00036 0.00035 1.83855 A25 2.10421 -0.00002 0.00000 -0.00048 -0.00055 2.10367 A26 2.07729 0.00002 0.00000 -0.00087 -0.00103 2.07626 A27 1.70722 0.00009 0.00000 -0.00088 -0.00070 1.70651 A28 2.02418 0.00000 0.00000 -0.00150 -0.00130 2.02288 A29 1.63887 -0.00009 0.00000 0.00534 0.00510 1.64397 A30 1.73469 0.00000 0.00000 0.00254 0.00259 1.73728 A31 1.92244 -0.00005 0.00000 -0.00177 -0.00183 1.92061 A32 1.91517 0.00009 0.00000 -0.00135 -0.00028 1.91488 A33 1.91530 0.00009 0.00000 -0.00317 -0.00209 1.91321 A34 1.91559 -0.00001 0.00000 0.00278 0.00373 1.91932 A35 1.91560 -0.00001 0.00000 0.00272 0.00366 1.91926 A36 1.87926 -0.00010 0.00000 0.00085 -0.00319 1.87606 A37 1.54731 -0.00015 0.00000 -0.00548 -0.00562 1.54169 A38 1.86796 0.00000 0.00000 -0.00341 -0.00336 1.86459 A39 1.80899 0.00020 0.00000 -0.00915 -0.00836 1.80063 A40 2.21732 0.00010 0.00000 0.00315 0.00347 2.22079 A41 2.01747 -0.00005 0.00000 0.00671 0.00738 2.02485 A42 1.90697 -0.00006 0.00000 0.00027 -0.00113 1.90584 A43 1.86744 0.00000 0.00000 0.00355 0.00356 1.87100 A44 1.54653 -0.00015 0.00000 0.00390 0.00375 1.55028 A45 1.80902 0.00021 0.00000 -0.00868 -0.00787 1.80115 A46 2.21770 0.00010 0.00000 -0.00183 -0.00148 2.21622 A47 1.90713 -0.00007 0.00000 -0.00195 -0.00324 1.90389 A48 2.01768 -0.00005 0.00000 0.00406 0.00476 2.02244 A49 1.86562 0.00012 0.00000 0.00226 -0.00274 1.86288 A50 1.86564 0.00012 0.00000 0.00194 -0.00335 1.86229 D1 0.00014 0.00000 0.00000 -0.00239 -0.00239 -0.00226 D2 2.89480 -0.00002 0.00000 0.00318 0.00310 2.89790 D3 -2.89470 0.00002 0.00000 -0.00555 -0.00548 -2.90018 D4 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 D5 0.58508 0.00000 0.00000 0.00217 0.00218 0.58726 D6 -2.98570 0.00000 0.00000 -0.00570 -0.00561 -2.99131 D7 -1.14722 0.00006 0.00000 -0.00350 -0.00329 -1.15052 D8 -2.80416 -0.00001 0.00000 0.00532 0.00526 -2.79890 D9 -0.09175 -0.00001 0.00000 -0.00255 -0.00254 -0.09429 D10 1.74672 0.00005 0.00000 -0.00035 -0.00022 1.74650 D11 -0.58571 0.00000 0.00000 0.00623 0.00623 -0.57948 D12 2.98608 0.00000 0.00000 0.00080 0.00071 2.98679 D13 1.14738 -0.00006 0.00000 0.00191 0.00168 1.14906 D14 2.80371 0.00001 0.00000 0.00061 0.00068 2.80439 D15 0.09232 0.00001 0.00000 -0.00482 -0.00484 0.08748 D16 -1.74639 -0.00005 0.00000 -0.00372 -0.00386 -1.75025 D17 0.55526 0.00000 0.00000 -0.00997 -0.01002 0.54524 D18 2.73123 0.00001 0.00000 -0.01064 -0.01064 2.72059 D19 -1.55197 0.00002 0.00000 -0.01124 -0.01123 -1.56320 D20 -3.00406 0.00001 0.00000 -0.00456 -0.00461 -3.00867 D21 -0.82809 0.00002 0.00000 -0.00522 -0.00524 -0.83332 D22 1.17190 0.00002 0.00000 -0.00583 -0.00582 1.16607 D23 -1.21626 -0.00004 0.00000 -0.00158 -0.00166 -1.21792 D24 0.95971 -0.00003 0.00000 -0.00224 -0.00228 0.95743 D25 2.95970 -0.00003 0.00000 -0.00284 -0.00287 2.95682 D26 3.04739 -0.00001 0.00000 -0.00620 -0.00629 3.04111 D27 -0.99241 0.00004 0.00000 -0.00561 -0.00536 -0.99778 D28 1.02218 0.00006 0.00000 -0.01087 -0.01175 1.01043 D29 -1.11378 -0.00004 0.00000 -0.00472 -0.00489 -1.11867 D30 1.12960 0.00001 0.00000 -0.00413 -0.00396 1.12563 D31 -3.13899 0.00003 0.00000 -0.00940 -0.01035 3.13385 D32 0.93084 -0.00005 0.00000 -0.00498 -0.00496 0.92588 D33 -3.10896 0.00000 0.00000 -0.00439 -0.00404 -3.11300 D34 -1.09437 0.00002 0.00000 -0.00965 -0.01043 -1.10479 D35 -0.00083 0.00000 0.00000 0.00948 0.00948 0.00865 D36 2.16758 0.00003 0.00000 0.00835 0.00837 2.17595 D37 -2.09732 0.00002 0.00000 0.00898 0.00901 -2.08831 D38 -2.16922 -0.00002 0.00000 0.01036 0.01034 -2.15888 D39 -0.00082 0.00000 0.00000 0.00923 0.00923 0.00842 D40 2.01748 0.00000 0.00000 0.00986 0.00987 2.02735 D41 2.09559 -0.00002 0.00000 0.01088 0.01084 2.10643 D42 -2.01920 0.00000 0.00000 0.00975 0.00973 -2.00946 D43 -0.00091 0.00000 0.00000 0.01037 0.01037 0.00947 D44 -0.55387 -0.00001 0.00000 -0.00632 -0.00627 -0.56015 D45 3.00446 -0.00001 0.00000 0.00119 0.00124 3.00570 D46 1.21682 0.00004 0.00000 -0.00415 -0.00406 1.21276 D47 -2.72988 -0.00001 0.00000 -0.00510 -0.00510 -2.73498 D48 0.82845 -0.00002 0.00000 0.00241 0.00242 0.83086 D49 -0.95919 0.00003 0.00000 -0.00293 -0.00288 -0.96207 D50 1.55338 -0.00002 0.00000 -0.00519 -0.00520 1.54817 D51 -1.17148 -0.00002 0.00000 0.00231 0.00231 -1.16917 D52 -2.95912 0.00003 0.00000 -0.00303 -0.00299 -2.96211 D53 0.99310 -0.00004 0.00000 -0.00158 -0.00182 0.99128 D54 -3.04670 0.00001 0.00000 -0.00133 -0.00123 -3.04792 D55 -1.02147 -0.00006 0.00000 0.00308 0.00392 -1.01755 D56 -1.12900 -0.00001 0.00000 -0.00203 -0.00218 -1.13118 D57 1.11439 0.00003 0.00000 -0.00177 -0.00159 1.11280 D58 3.13961 -0.00003 0.00000 0.00264 0.00356 -3.14002 D59 3.10959 0.00000 0.00000 -0.00207 -0.00242 3.10718 D60 -0.93021 0.00005 0.00000 -0.00182 -0.00182 -0.93203 D61 1.09502 -0.00002 0.00000 0.00259 0.00332 1.09835 D62 -2.06730 -0.00021 0.00000 -0.16239 -0.16174 -2.22904 D63 2.10102 -0.00020 0.00000 -0.16110 -0.16166 1.93936 D64 0.01656 -0.00012 0.00000 -0.16646 -0.16630 -0.14974 D65 2.06689 0.00021 0.00000 0.16778 0.16714 2.23403 D66 -2.10134 0.00020 0.00000 0.16529 0.16586 -1.93548 D67 -0.01689 0.00012 0.00000 0.17070 0.17054 0.15365 D68 -0.00040 0.00000 0.00000 0.00418 0.00417 0.00377 D69 -1.77162 0.00015 0.00000 -0.00314 -0.00311 -1.77473 D70 1.94754 0.00021 0.00000 -0.00502 -0.00468 1.94286 D71 1.77212 -0.00016 0.00000 -0.00451 -0.00454 1.76757 D72 0.00089 -0.00001 0.00000 -0.01184 -0.01183 -0.01093 D73 -2.56313 0.00005 0.00000 -0.01371 -0.01339 -2.57653 D74 -1.94848 -0.00020 0.00000 0.01634 0.01601 -1.93247 D75 2.56348 -0.00005 0.00000 0.00902 0.00873 2.57221 D76 -0.00055 0.00000 0.00000 0.00714 0.00716 0.00662 D77 -1.97582 -0.00015 0.00000 -0.10278 -0.10248 -2.07830 D78 2.64695 -0.00006 0.00000 -0.09383 -0.09388 2.55306 D79 0.01089 -0.00008 0.00000 -0.11103 -0.11082 -0.09993 D80 1.97618 0.00014 0.00000 0.09871 0.09846 2.07464 D81 -0.01002 0.00007 0.00000 0.09973 0.09957 0.08955 D82 -2.64741 0.00007 0.00000 0.09998 0.10012 -2.54728 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.365271 0.001800 NO RMS Displacement 0.047935 0.001200 NO Predicted change in Energy=-1.368974D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761462 0.705036 1.525193 2 6 0 -0.764944 -0.706274 1.526589 3 6 0 -1.101738 -1.368124 0.360183 4 6 0 -2.117248 -0.779448 -0.597436 5 6 0 -2.117093 0.778539 -0.595513 6 6 0 -1.092828 1.364693 0.355089 7 1 0 -0.290575 1.245359 2.342712 8 1 0 -0.296583 -1.246971 2.345391 9 1 0 -0.967033 -2.447414 0.307643 10 1 0 -1.954210 -1.171601 -1.610497 11 1 0 -1.962489 1.172733 -1.609036 12 1 0 -0.956811 2.443806 0.301471 13 1 0 -3.109265 1.139311 -0.291542 14 1 0 -3.112560 -1.140386 -0.303693 15 6 0 2.560314 0.004720 0.192093 16 1 0 2.738856 0.007437 1.272923 17 1 0 3.521435 0.003693 -0.349971 18 6 0 0.715940 -0.692092 -0.903139 19 1 0 0.372514 -1.348161 -1.690706 20 6 0 0.710843 0.689994 -0.904159 21 1 0 0.369985 1.338604 -1.699374 22 8 0 1.799345 1.149148 -0.171108 23 8 0 1.800869 -1.144153 -0.163622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411314 0.000000 3 C 2.402296 1.382743 0.000000 4 C 2.923594 2.519040 1.514871 0.000000 5 C 2.518040 2.921693 2.559777 1.557988 0.000000 6 C 1.383507 2.401837 2.732836 2.560095 1.515368 7 H 1.087208 2.167938 3.379157 4.010119 3.491025 8 H 2.167757 1.087269 2.145694 3.491938 4.008224 9 H 3.385650 2.135003 1.088932 2.219070 3.541906 10 H 3.844081 3.387062 2.156133 1.098480 2.204488 11 H 3.388893 3.846677 3.327862 2.204154 1.098417 12 H 2.135176 3.385370 3.815135 3.541753 2.218997 13 H 3.000216 3.493941 3.277521 2.181584 1.098618 14 H 3.504007 3.008270 2.129789 1.098730 2.181372 15 C 3.647163 3.652908 3.914534 4.808104 4.805960 16 H 3.578060 3.584738 4.180362 5.263002 5.259837 17 H 4.727720 4.732714 4.874416 5.698184 5.696813 18 C 3.167250 2.845487 2.314509 2.850972 3.206784 19 H 3.980392 3.472293 2.525859 2.778055 3.452599 20 C 2.840714 3.167972 3.019910 3.201787 2.846107 21 H 3.475544 3.984523 3.705957 3.447715 2.778082 22 O 3.103612 3.591705 3.877527 4.386450 3.956761 23 O 3.582894 3.103538 2.957982 3.958894 4.385624 6 7 8 9 10 6 C 0.000000 7 H 2.146740 0.000000 8 H 3.378771 2.492339 0.000000 9 H 3.814477 4.270325 2.458248 0.000000 10 H 3.322393 4.923133 4.289809 2.506288 0.000000 11 H 2.156606 4.291490 4.926226 4.215454 2.344349 12 H 1.088972 2.459026 4.270287 4.891234 4.209702 13 H 2.129542 3.859476 4.534197 4.220519 2.900709 14 H 3.284621 4.545200 3.867652 2.585603 1.746565 15 C 3.901479 3.780465 3.790156 4.297498 5.001399 16 H 4.167297 3.443015 3.455086 4.548810 5.632860 17 H 4.862186 4.829462 4.838016 5.156232 5.740464 18 C 3.014157 3.911820 3.447613 2.716532 2.803567 19 H 3.700281 4.840918 4.092432 2.645022 2.334791 20 C 2.300903 3.442882 3.914883 3.758598 3.326704 21 H 2.522166 4.096766 4.846610 4.488838 3.422120 22 O 2.947543 3.270522 4.057963 4.562599 4.641863 23 O 3.864822 4.045444 3.271852 3.095458 4.024278 11 12 13 14 15 11 H 0.000000 12 H 2.505404 0.000000 13 H 1.746998 2.585813 0.000000 14 H 2.894323 4.226099 2.279732 0.000000 15 C 5.006403 4.281504 5.802183 5.808492 0.000000 16 H 5.636155 4.531839 6.158670 6.167843 1.095481 17 H 5.746766 5.141324 6.727498 6.732084 1.103444 18 C 3.339138 3.752737 4.284890 3.900989 2.255392 19 H 3.437122 4.484961 4.501995 3.756690 3.187740 20 C 2.806527 2.703788 3.894921 4.281269 2.256526 21 H 2.340108 2.642960 3.758575 4.496825 3.186603 22 O 4.027355 3.081536 4.910097 5.420919 1.421515 23 O 4.649736 4.549127 5.416640 4.915427 1.422392 16 17 18 19 20 16 H 0.000000 17 H 1.801730 0.000000 18 C 3.052339 2.942943 0.000000 19 H 4.027446 3.679780 1.081032 0.000000 20 C 3.052606 2.945770 1.382096 2.210701 0.000000 21 H 4.027171 3.678928 2.208484 2.686780 1.081317 22 O 2.066739 2.075970 2.258274 3.252933 1.390332 23 O 2.066311 2.076686 1.388638 2.100905 2.258461 21 22 23 21 H 0.000000 22 O 2.101086 0.000000 23 O 3.251161 2.293314 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809186 0.698375 1.473453 2 6 0 -0.815751 -0.712909 1.466875 3 6 0 -1.108777 -1.367575 0.284705 4 6 0 -2.085373 -0.771277 -0.708031 5 6 0 -2.081945 0.786671 -0.697449 6 6 0 -1.093808 1.365200 0.295138 7 1 0 -0.368986 1.233107 2.311491 8 1 0 -0.380445 -1.259180 2.300092 9 1 0 -0.974467 -2.446877 0.231398 10 1 0 -1.884268 -1.158269 -1.716224 11 1 0 -1.887562 1.186035 -1.702061 12 1 0 -0.953509 2.444266 0.252792 13 1 0 -3.084315 1.148117 -0.429918 14 1 0 -3.092036 -1.131466 -0.454849 15 6 0 2.559972 -0.002480 0.265410 16 1 0 2.696746 -0.006093 1.352313 17 1 0 3.541259 -0.002811 -0.239233 18 6 0 0.757671 -0.688938 -0.903898 19 1 0 0.443434 -1.339878 -1.707740 20 6 0 0.755586 0.693141 -0.897437 21 1 0 0.447011 1.346892 -1.701575 22 8 0 1.816021 1.145710 -0.120468 23 8 0 1.812329 -1.147595 -0.125667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9420978 0.9969105 0.9275763 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.5579312420 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.10D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\transition part 2\reactants endo TS B3LPY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002526 0.000654 0.000948 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490487594 A.U. after 13 cycles NFock= 13 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 -0.000091090 0.000238201 -0.000263483 2 6 -0.000128021 -0.000167108 -0.000035476 3 6 0.000103410 -0.000077904 0.000093567 4 6 0.000173296 0.000113712 -0.000094654 5 6 0.000398477 -0.000101369 -0.000099285 6 6 -0.000197152 0.000012873 0.000344012 7 1 0.000167384 0.000000370 -0.000068469 8 1 0.000138842 -0.000003401 -0.000065552 9 1 0.000004786 0.000010778 -0.000018664 10 1 -0.000006602 0.000012256 0.000017084 11 1 -0.000018103 -0.000019374 0.000018747 12 1 0.000111330 -0.000033549 -0.000082900 13 1 0.000001840 0.000014983 0.000072973 14 1 0.000014516 -0.000015270 0.000057595 15 6 0.000006894 -0.000121309 0.000224146 16 1 -0.000236041 0.000020055 -0.000199438 17 1 -0.000322449 -0.000025787 -0.000416104 18 6 -0.000592843 -0.000008116 -0.000611002 19 1 -0.000176728 -0.000003001 0.000066858 20 6 0.000100529 0.000026789 -0.000918507 21 1 -0.000275886 0.000032901 0.000165792 22 8 0.000167590 0.000706462 0.000912620 23 8 0.000656022 -0.000613192 0.000900139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000918507 RMS 0.000290349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000747114 RMS 0.000143914 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03860 0.00003 0.00033 0.00188 0.00396 Eigenvalues --- 0.01339 0.01441 0.01493 0.01601 0.02303 Eigenvalues --- 0.02362 0.02524 0.02830 0.03246 0.03458 Eigenvalues --- 0.03605 0.04082 0.04376 0.04643 0.05180 Eigenvalues --- 0.05193 0.05485 0.07182 0.07210 0.07496 Eigenvalues --- 0.07547 0.07926 0.08517 0.09202 0.09477 Eigenvalues --- 0.09494 0.10021 0.10646 0.10966 0.11811 Eigenvalues --- 0.11876 0.12664 0.14555 0.18643 0.19000 Eigenvalues --- 0.23353 0.25488 0.25863 0.25943 0.28664 Eigenvalues --- 0.29557 0.29911 0.30432 0.31522 0.31919 Eigenvalues --- 0.31994 0.32745 0.33985 0.35286 0.35288 Eigenvalues --- 0.35987 0.36079 0.37376 0.38799 0.39102 Eigenvalues --- 0.41503 0.41644 0.43813 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D82 1 -0.56061 -0.56041 0.17534 -0.17506 0.15405 D78 R22 D11 D5 D17 1 -0.15359 0.12435 -0.11803 0.11785 0.11228 RFO step: Lambda0=1.472804610D-08 Lambda=-3.46665712D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06159244 RMS(Int)= 0.01579746 Iteration 2 RMS(Cart)= 0.02118113 RMS(Int)= 0.00233288 Iteration 3 RMS(Cart)= 0.00061650 RMS(Int)= 0.00226630 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00226630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66700 0.00022 0.00000 -0.00023 -0.00052 2.66648 R2 2.61445 -0.00025 0.00000 -0.00716 -0.00729 2.60716 R3 2.05453 0.00002 0.00000 -0.00012 -0.00012 2.05441 R4 2.61301 -0.00009 0.00000 0.00536 0.00521 2.61821 R5 2.05464 0.00001 0.00000 -0.00110 -0.00110 2.05354 R6 2.86269 -0.00009 0.00000 0.00337 0.00385 2.86654 R7 2.05778 -0.00001 0.00000 0.00042 0.00042 2.05821 R8 4.37379 -0.00034 0.00000 -0.12747 -0.12759 4.24620 R9 2.94417 -0.00001 0.00000 -0.00046 0.00070 2.94487 R10 2.07583 -0.00002 0.00000 -0.00030 -0.00030 2.07553 R11 2.07630 0.00000 0.00000 -0.00083 -0.00083 2.07547 R12 2.86363 -0.00018 0.00000 -0.00494 -0.00453 2.85910 R13 2.07571 -0.00002 0.00000 0.00052 0.00052 2.07623 R14 2.07609 0.00002 0.00000 0.00106 0.00106 2.07715 R15 2.05786 -0.00002 0.00000 -0.00028 -0.00028 2.05758 R16 4.34808 -0.00032 0.00000 0.09326 0.09287 4.44095 R17 2.07016 -0.00023 0.00000 -0.00577 -0.00577 2.06438 R18 2.08521 -0.00008 0.00000 0.00690 0.00690 2.09211 R19 2.68627 0.00015 0.00000 0.00359 0.00242 2.68870 R20 2.68793 -0.00003 0.00000 -0.01190 -0.01176 2.67618 R21 2.04285 0.00001 0.00000 0.00322 0.00322 2.04608 R22 2.61178 0.00029 0.00000 0.00175 0.00150 2.61328 R23 2.62414 0.00075 0.00000 0.02096 0.02200 2.64614 R24 2.04339 -0.00002 0.00000 -0.00139 -0.00139 2.04201 R25 2.62735 0.00047 0.00000 -0.00719 -0.00779 2.61955 A1 2.06809 0.00004 0.00000 0.00651 0.00686 2.07495 A2 2.09129 0.00000 0.00000 -0.00208 -0.00231 2.08897 A3 2.09755 -0.00005 0.00000 -0.00289 -0.00306 2.09449 A4 2.06964 -0.00001 0.00000 -0.00674 -0.00645 2.06319 A5 2.09091 0.00003 0.00000 0.00129 0.00107 2.09198 A6 2.09688 -0.00003 0.00000 0.00247 0.00229 2.09917 A7 2.10659 -0.00003 0.00000 -0.00913 -0.01006 2.09652 A8 2.07714 0.00002 0.00000 -0.00423 -0.00473 2.07241 A9 1.70050 -0.00003 0.00000 0.01644 0.01702 1.71752 A10 2.02370 0.00004 0.00000 -0.00397 -0.00358 2.02013 A11 1.63876 -0.00006 0.00000 0.02611 0.02559 1.66436 A12 1.73758 0.00001 0.00000 -0.00071 -0.00055 1.73703 A13 1.96899 0.00001 0.00000 -0.00055 -0.00114 1.96785 A14 1.92279 0.00001 0.00000 -0.00075 -0.00054 1.92224 A15 1.88662 -0.00004 0.00000 -0.00254 -0.00238 1.88424 A16 1.93705 0.00000 0.00000 -0.00171 -0.00148 1.93557 A17 1.90526 0.00000 0.00000 0.00232 0.00243 1.90769 A18 1.83769 0.00001 0.00000 0.00353 0.00345 1.84114 A19 1.96888 0.00008 0.00000 0.00064 -0.00004 1.96884 A20 1.93665 -0.00002 0.00000 0.00160 0.00185 1.93850 A21 1.90566 -0.00002 0.00000 -0.00142 -0.00127 1.90439 A22 1.92290 0.00000 0.00000 -0.00082 -0.00062 1.92228 A23 1.88582 -0.00007 0.00000 0.00315 0.00336 1.88918 A24 1.83855 0.00002 0.00000 -0.00338 -0.00348 1.83507 A25 2.10367 0.00001 0.00000 0.01438 0.01331 2.11698 A26 2.07626 0.00001 0.00000 0.00358 0.00278 2.07903 A27 1.70651 -0.00002 0.00000 -0.03467 -0.03407 1.67244 A28 2.02288 0.00004 0.00000 0.00377 0.00413 2.02701 A29 1.64397 -0.00007 0.00000 -0.01612 -0.01670 1.62728 A30 1.73728 -0.00004 0.00000 0.00049 0.00076 1.73804 A31 1.92061 0.00036 0.00000 0.00835 0.00815 1.92875 A32 1.91488 -0.00023 0.00000 -0.01252 -0.00910 1.90578 A33 1.91321 -0.00022 0.00000 0.00289 0.00625 1.91946 A34 1.91932 -0.00025 0.00000 0.00363 0.00641 1.92573 A35 1.91926 -0.00028 0.00000 0.00377 0.00648 1.92574 A36 1.87606 0.00062 0.00000 -0.00652 -0.01903 1.85704 A37 1.54169 0.00001 0.00000 0.03492 0.03498 1.57668 A38 1.86459 0.00002 0.00000 0.02847 0.02812 1.89271 A39 1.80063 -0.00021 0.00000 -0.02130 -0.01817 1.78246 A40 2.22079 -0.00002 0.00000 -0.01543 -0.01566 2.20513 A41 2.02485 0.00006 0.00000 0.00411 0.00562 2.03047 A42 1.90584 0.00004 0.00000 -0.01349 -0.01711 1.88873 A43 1.87100 -0.00001 0.00000 -0.02674 -0.02656 1.84444 A44 1.55028 -0.00002 0.00000 -0.03738 -0.03687 1.51341 A45 1.80115 -0.00029 0.00000 -0.02941 -0.02703 1.77413 A46 2.21622 0.00001 0.00000 0.02377 0.02299 2.23920 A47 1.90389 0.00011 0.00000 0.00430 -0.00131 1.90258 A48 2.02244 0.00004 0.00000 0.02527 0.02583 2.04827 A49 1.86288 -0.00038 0.00000 -0.02048 -0.03715 1.82573 A50 1.86229 -0.00041 0.00000 -0.01539 -0.02863 1.83366 D1 -0.00226 0.00002 0.00000 0.02115 0.02114 0.01889 D2 2.89790 -0.00004 0.00000 0.00778 0.00763 2.90554 D3 -2.90018 0.00007 0.00000 0.01450 0.01466 -2.88551 D4 -0.00002 0.00001 0.00000 0.00112 0.00115 0.00113 D5 0.58726 -0.00013 0.00000 -0.03684 -0.03705 0.55021 D6 -2.99131 0.00003 0.00000 0.01996 0.02019 -2.97113 D7 -1.15052 -0.00003 0.00000 0.00038 0.00117 -1.14935 D8 -2.79890 -0.00016 0.00000 -0.03004 -0.03044 -2.82934 D9 -0.09429 0.00000 0.00000 0.02676 0.02680 -0.06749 D10 1.74650 -0.00007 0.00000 0.00718 0.00778 1.75428 D11 -0.57948 0.00009 0.00000 -0.02863 -0.02852 -0.60800 D12 2.98679 -0.00001 0.00000 0.01845 0.01826 3.00505 D13 1.14906 -0.00001 0.00000 0.01046 0.00992 1.15898 D14 2.80439 0.00014 0.00000 -0.01503 -0.01477 2.78963 D15 0.08748 0.00004 0.00000 0.03204 0.03201 0.11949 D16 -1.75025 0.00004 0.00000 0.02406 0.02367 -1.72658 D17 0.54524 -0.00009 0.00000 0.05447 0.05432 0.59957 D18 2.72059 -0.00006 0.00000 0.05124 0.05114 2.77172 D19 -1.56320 -0.00007 0.00000 0.05364 0.05362 -1.50958 D20 -3.00867 0.00001 0.00000 0.00875 0.00868 -2.99999 D21 -0.83332 0.00003 0.00000 0.00552 0.00549 -0.82783 D22 1.16607 0.00003 0.00000 0.00792 0.00798 1.17406 D23 -1.21792 0.00000 0.00000 0.02065 0.02056 -1.19736 D24 0.95743 0.00002 0.00000 0.01743 0.01737 0.97480 D25 2.95682 0.00002 0.00000 0.01983 0.01986 2.97668 D26 3.04111 0.00003 0.00000 0.01925 0.01859 3.05970 D27 -0.99778 0.00001 0.00000 0.02134 0.02240 -0.97538 D28 1.01043 -0.00002 0.00000 0.00818 0.00604 1.01647 D29 -1.11867 -0.00002 0.00000 0.01766 0.01680 -1.10186 D30 1.12563 -0.00003 0.00000 0.01975 0.02061 1.14624 D31 3.13385 -0.00007 0.00000 0.00659 0.00424 3.13809 D32 0.92588 0.00001 0.00000 0.01931 0.01892 0.94480 D33 -3.11300 0.00000 0.00000 0.02140 0.02273 -3.09027 D34 -1.10479 -0.00004 0.00000 0.00824 0.00637 -1.09843 D35 0.00865 -0.00002 0.00000 -0.06674 -0.06668 -0.05803 D36 2.17595 0.00003 0.00000 -0.06611 -0.06611 2.10984 D37 -2.08831 0.00004 0.00000 -0.07014 -0.07003 -2.15834 D38 -2.15888 -0.00004 0.00000 -0.06402 -0.06398 -2.22286 D39 0.00842 0.00001 0.00000 -0.06339 -0.06341 -0.05499 D40 2.02735 0.00002 0.00000 -0.06743 -0.06733 1.96002 D41 2.10643 -0.00006 0.00000 -0.06870 -0.06876 2.03767 D42 -2.00946 -0.00001 0.00000 -0.06808 -0.06818 -2.07764 D43 0.00947 0.00000 0.00000 -0.07211 -0.07211 -0.06264 D44 -0.56015 0.00011 0.00000 0.06217 0.06238 -0.49777 D45 3.00570 -0.00004 0.00000 0.00717 0.00717 3.01287 D46 1.21276 0.00003 0.00000 0.01422 0.01418 1.22694 D47 -2.73498 0.00007 0.00000 0.06024 0.06046 -2.67452 D48 0.83086 -0.00008 0.00000 0.00524 0.00525 0.83611 D49 -0.96207 0.00000 0.00000 0.01228 0.01226 -0.94981 D50 1.54817 0.00008 0.00000 0.06294 0.06307 1.61124 D51 -1.16917 -0.00007 0.00000 0.00794 0.00785 -1.16132 D52 -2.96211 0.00001 0.00000 0.01499 0.01487 -2.94724 D53 0.99128 0.00000 0.00000 0.02941 0.02843 1.01972 D54 -3.04792 0.00001 0.00000 0.03476 0.03503 -3.01289 D55 -1.01755 0.00002 0.00000 0.04867 0.05134 -0.96621 D56 -1.13118 0.00002 0.00000 0.02391 0.02300 -1.10818 D57 1.11280 0.00002 0.00000 0.02925 0.02960 1.14240 D58 -3.14002 0.00003 0.00000 0.04317 0.04591 -3.09410 D59 3.10718 0.00000 0.00000 0.02360 0.02236 3.12954 D60 -0.93203 0.00000 0.00000 0.02895 0.02896 -0.90307 D61 1.09835 0.00001 0.00000 0.04287 0.04527 1.14362 D62 -2.22904 -0.00012 0.00000 -0.29528 -0.29323 -2.52227 D63 1.93936 -0.00027 0.00000 -0.29993 -0.30156 1.63780 D64 -0.14974 -0.00016 0.00000 -0.30265 -0.30160 -0.45134 D65 2.23403 0.00007 0.00000 0.25122 0.24909 2.48312 D66 -1.93548 0.00020 0.00000 0.26581 0.26754 -1.66795 D67 0.15365 0.00011 0.00000 0.26845 0.26753 0.42119 D68 0.00377 0.00001 0.00000 -0.02949 -0.02952 -0.02574 D69 -1.77473 0.00004 0.00000 0.03159 0.03193 -1.74280 D70 1.94286 -0.00029 0.00000 -0.07460 -0.07362 1.86924 D71 1.76757 0.00003 0.00000 0.03388 0.03335 1.80092 D72 -0.01093 0.00006 0.00000 0.09495 0.09480 0.08386 D73 -2.57653 -0.00026 0.00000 -0.01123 -0.01076 -2.58729 D74 -1.93247 0.00022 0.00000 -0.01266 -0.01407 -1.94654 D75 2.57221 0.00025 0.00000 0.04842 0.04738 2.61959 D76 0.00662 -0.00007 0.00000 -0.05777 -0.05818 -0.05156 D77 -2.07830 0.00007 0.00000 -0.14888 -0.14731 -2.22561 D78 2.55306 0.00015 0.00000 -0.17920 -0.17962 2.37345 D79 -0.09993 0.00001 0.00000 -0.13231 -0.13090 -0.23083 D80 2.07464 -0.00001 0.00000 0.18038 0.17787 2.25251 D81 0.08955 0.00010 0.00000 0.22310 0.22082 0.31036 D82 -2.54728 -0.00017 0.00000 0.12965 0.12815 -2.41913 Item Value Threshold Converged? Maximum Force 0.000747 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.509804 0.001800 NO RMS Displacement 0.078721 0.001200 NO Predicted change in Energy=-3.102587D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822654 0.717539 1.535706 2 6 0 -0.796804 -0.693263 1.534934 3 6 0 -1.084197 -1.352969 0.350958 4 6 0 -2.110802 -0.782030 -0.608794 5 6 0 -2.115984 0.776190 -0.628749 6 6 0 -1.153151 1.378693 0.370765 7 1 0 -0.376609 1.263811 2.363062 8 1 0 -0.332894 -1.226372 2.360447 9 1 0 -0.941881 -2.431795 0.304683 10 1 0 -1.951289 -1.186264 -1.617488 11 1 0 -1.903774 1.158978 -1.636504 12 1 0 -1.020172 2.458082 0.318116 13 1 0 -3.127357 1.135801 -0.392105 14 1 0 -3.100745 -1.144455 -0.300731 15 6 0 2.600051 -0.026903 0.144946 16 1 0 3.008633 -0.036799 1.158037 17 1 0 3.416638 -0.016347 -0.602542 18 6 0 0.704616 -0.690688 -0.836692 19 1 0 0.401541 -1.325928 -1.659455 20 6 0 0.740928 0.691723 -0.838888 21 1 0 0.414083 1.368984 -1.614873 22 8 0 1.769896 1.117695 -0.013452 23 8 0 1.767188 -1.155237 -0.051889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411039 0.000000 3 C 2.399799 1.385499 0.000000 4 C 2.916661 2.515957 1.516909 0.000000 5 C 2.522104 2.929343 2.560806 1.558356 0.000000 6 C 1.379651 2.403180 2.732604 2.558389 1.512973 7 H 1.087147 2.166217 3.375912 4.003102 3.494873 8 H 2.167684 1.086688 2.149076 3.489239 4.015590 9 H 3.383480 2.134727 1.089156 2.218681 3.541325 10 H 3.852391 3.393178 2.157411 1.098323 2.203623 11 H 3.380326 3.835909 3.306296 2.206028 1.098695 12 H 2.133314 3.385486 3.811730 3.542169 2.219486 13 H 3.033653 3.534181 3.304637 2.181379 1.099179 14 H 3.468316 2.980165 2.129470 1.098290 2.183169 15 C 3.768729 3.730245 3.921042 4.830163 4.846085 16 H 3.923062 3.879993 4.374350 5.466779 5.487737 17 H 4.804403 4.772851 4.790953 5.580224 5.589160 18 C 3.153400 2.806934 2.246994 2.826104 3.186025 19 H 3.985406 3.469930 2.499982 2.776974 3.437905 20 C 2.843264 3.149260 2.987906 3.218269 2.865875 21 H 3.446744 3.954794 3.676733 3.466137 2.779404 22 O 3.046528 3.502145 3.792470 4.361560 3.949086 23 O 3.568617 3.050489 2.886483 3.935510 4.375180 6 7 8 9 10 6 C 0.000000 7 H 2.141369 0.000000 8 H 3.379056 2.490568 0.000000 9 H 3.816913 4.267782 2.459690 0.000000 10 H 3.342033 4.932268 4.294739 2.502998 0.000000 11 H 2.154261 4.282495 4.912553 4.193698 2.345800 12 H 1.088823 2.454030 4.268334 4.890522 4.230225 13 H 2.130365 3.895376 4.578802 4.241411 2.876923 14 H 3.257346 4.507378 3.840518 2.585433 1.748384 15 C 4.014127 3.930201 3.866437 4.284192 5.016471 16 H 4.465855 3.821457 3.745220 4.697954 5.798762 17 H 4.876108 4.982201 4.929751 5.064990 5.586901 18 C 3.031763 3.902248 3.403686 2.654268 2.812307 19 H 3.722074 4.846948 4.087654 2.624036 2.357346 20 C 2.350048 3.439282 3.881743 3.727729 3.373586 21 H 2.529639 4.057120 4.805935 4.468697 3.481995 22 O 2.959721 3.205722 3.943573 4.478150 4.661371 23 O 3.889449 4.034804 3.199182 3.015924 4.034742 11 12 13 14 15 11 H 0.000000 12 H 2.507781 0.000000 13 H 1.745342 2.587097 0.000000 14 H 2.919389 4.205951 2.282241 0.000000 15 C 4.986413 4.394445 5.868858 5.826372 0.000000 16 H 5.776771 4.812605 6.436482 6.378040 1.092425 17 H 5.545922 5.162915 6.647977 6.621177 1.107097 18 C 3.296159 3.771369 4.268224 3.869616 2.235374 19 H 3.389655 4.500087 4.485466 3.760993 3.126782 20 C 2.801601 2.749573 3.919240 4.291807 2.222766 21 H 2.327452 2.641905 3.753842 4.516454 3.134312 22 O 4.016448 3.113045 4.911903 5.378010 1.422797 23 O 4.619801 4.578466 5.414903 4.874301 1.416171 16 17 18 19 20 16 H 0.000000 17 H 1.807353 0.000000 18 C 3.116891 2.804394 0.000000 19 H 4.049326 3.452951 1.082738 0.000000 20 C 3.108206 2.777885 1.382890 2.204410 0.000000 21 H 4.049314 3.458221 2.220861 2.695310 1.080584 22 O 2.059056 2.084427 2.254506 3.248540 1.386209 23 O 2.063009 2.078694 1.400279 2.116222 2.254737 21 22 23 21 H 0.000000 22 O 2.113273 0.000000 23 O 3.262745 2.273259 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850314 0.757049 1.438673 2 6 0 -0.803745 -0.652397 1.486900 3 6 0 -1.053379 -1.356293 0.319930 4 6 0 -2.065302 -0.834230 -0.682306 5 6 0 -2.092886 0.722147 -0.755821 6 6 0 -1.162876 1.373071 0.244412 7 1 0 -0.432001 1.337936 2.256885 8 1 0 -0.351684 -1.149924 2.340713 9 1 0 -0.894188 -2.433737 0.313994 10 1 0 -1.876093 -1.269963 -1.672584 11 1 0 -1.862576 1.073735 -1.770944 12 1 0 -1.044550 2.451979 0.157848 13 1 0 -3.114735 1.073889 -0.555083 14 1 0 -3.056817 -1.201264 -0.384943 15 6 0 2.614842 0.018879 0.153717 16 1 0 2.999484 0.049713 1.175720 17 1 0 3.448612 0.016685 -0.574628 18 6 0 0.753069 -0.707113 -0.848098 19 1 0 0.478869 -1.374538 -1.655365 20 6 0 0.769124 0.674823 -0.896880 21 1 0 0.450791 1.320205 -1.702987 22 8 0 1.771947 1.144452 -0.062992 23 8 0 1.803515 -1.128244 -0.023481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9654877 0.9974254 0.9253215 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.5027117832 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.08D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\transition part 2\reactants endo TS B3LPY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999788 0.019241 0.000066 -0.007344 Ang= 2.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490161796 A.U. after 13 cycles NFock= 13 Conv=0.83D-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 -0.000395920 -0.000282641 0.001269988 2 6 0.000043495 -0.000202185 -0.000585912 3 6 -0.001054596 0.000011867 0.000625186 4 6 0.001060211 0.000295683 -0.000064108 5 6 -0.000703090 -0.000422263 -0.000102385 6 6 0.001152161 0.000485834 -0.001188013 7 1 -0.000012939 -0.000002527 -0.000021574 8 1 0.000245396 0.000042022 -0.000056173 9 1 0.000318090 0.000076965 -0.000255946 10 1 -0.000050933 0.000130247 0.000050000 11 1 0.000070975 -0.000085209 0.000095026 12 1 -0.000483870 0.000083766 0.000182244 13 1 0.000126611 -0.000027075 0.000027801 14 1 0.000013190 0.000035226 0.000138446 15 6 -0.001011430 0.001206951 0.002141644 16 1 -0.000483864 -0.000481934 0.000376834 17 1 -0.001684296 0.000397760 0.000027630 18 6 0.001752158 -0.001580890 -0.001422564 19 1 -0.000398608 -0.000189228 0.000299990 20 6 -0.005137236 0.001342647 0.000534252 21 1 0.000243576 -0.000106100 -0.000383702 22 8 0.005908419 0.000879604 -0.000976017 23 8 0.000482500 -0.001608521 -0.000712647 ------------------------------------------------------------------- Cartesian Forces: Max 0.005908419 RMS 0.001182087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003168349 RMS 0.000482025 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 --- -0.03858 0.00028 0.00122 0.00277 0.00417 Eigenvalues --- 0.01339 0.01442 0.01493 0.01601 0.02302 Eigenvalues --- 0.02365 0.02524 0.02829 0.03245 0.03471 Eigenvalues --- 0.03607 0.04082 0.04376 0.04638 0.05176 Eigenvalues --- 0.05190 0.05481 0.07179 0.07206 0.07495 Eigenvalues --- 0.07546 0.07926 0.08516 0.09195 0.09396 Eigenvalues --- 0.09494 0.09982 0.10646 0.10960 0.11807 Eigenvalues --- 0.11873 0.12576 0.14544 0.18571 0.18970 Eigenvalues --- 0.22820 0.25366 0.25504 0.25856 0.28649 Eigenvalues --- 0.28665 0.29895 0.30428 0.31518 0.31810 Eigenvalues --- 0.31921 0.32751 0.33986 0.35281 0.35286 Eigenvalues --- 0.35986 0.36078 0.37011 0.38797 0.39057 Eigenvalues --- 0.41461 0.41494 0.43807 Eigenvectors required to have negative eigenvalues: R8 R16 D75 D73 D78 1 0.56372 0.55748 0.17615 -0.17429 0.15851 D82 R22 D11 D5 D69 1 -0.15399 -0.12368 0.11802 -0.11796 0.11323 RFO step: Lambda0=6.375965136D-06 Lambda=-1.06507197D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04077602 RMS(Int)= 0.00187579 Iteration 2 RMS(Cart)= 0.00227946 RMS(Int)= 0.00064287 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00064287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66648 0.00028 0.00000 0.00123 0.00115 2.66763 R2 2.60716 0.00100 0.00000 0.00626 0.00624 2.61340 R3 2.05441 -0.00002 0.00000 -0.00016 -0.00016 2.05424 R4 2.61821 -0.00020 0.00000 -0.00542 -0.00548 2.61273 R5 2.05354 0.00004 0.00000 0.00078 0.00078 2.05432 R6 2.86654 -0.00045 0.00000 -0.00457 -0.00441 2.86214 R7 2.05821 -0.00002 0.00000 -0.00053 -0.00053 2.05767 R8 4.24620 -0.00019 0.00000 0.09962 0.09960 4.34580 R9 2.94487 -0.00021 0.00000 -0.00197 -0.00163 2.94324 R10 2.07553 -0.00010 0.00000 -0.00022 -0.00022 2.07531 R11 2.07547 0.00002 0.00000 0.00094 0.00094 2.07641 R12 2.85910 0.00023 0.00000 0.00334 0.00345 2.86255 R13 2.07623 -0.00010 0.00000 -0.00031 -0.00031 2.07592 R14 2.07715 -0.00012 0.00000 -0.00103 -0.00103 2.07612 R15 2.05758 0.00001 0.00000 0.00029 0.00029 2.05787 R16 4.44095 -0.00025 0.00000 -0.08281 -0.08294 4.35801 R17 2.06438 0.00018 0.00000 0.00246 0.00246 2.06684 R18 2.09211 -0.00126 0.00000 -0.00537 -0.00537 2.08674 R19 2.68870 -0.00117 0.00000 -0.00529 -0.00579 2.68291 R20 2.67618 0.00063 0.00000 0.01020 0.01028 2.68646 R21 2.04608 -0.00001 0.00000 -0.00251 -0.00251 2.04357 R22 2.61328 0.00170 0.00000 0.00111 0.00111 2.61439 R23 2.64614 0.00010 0.00000 -0.01431 -0.01385 2.63229 R24 2.04201 0.00014 0.00000 0.00138 0.00138 2.04339 R25 2.61955 0.00317 0.00000 0.01530 0.01501 2.63457 A1 2.07495 -0.00020 0.00000 -0.00567 -0.00555 2.06940 A2 2.08897 0.00013 0.00000 0.00168 0.00157 2.09054 A3 2.09449 0.00005 0.00000 0.00148 0.00139 2.09589 A4 2.06319 0.00023 0.00000 0.00535 0.00544 2.06863 A5 2.09198 -0.00014 0.00000 -0.00183 -0.00189 2.09008 A6 2.09917 -0.00007 0.00000 -0.00169 -0.00175 2.09742 A7 2.09652 -0.00009 0.00000 0.00706 0.00662 2.10314 A8 2.07241 0.00006 0.00000 0.00516 0.00487 2.07728 A9 1.71752 0.00021 0.00000 -0.01686 -0.01667 1.70085 A10 2.02013 0.00011 0.00000 0.00439 0.00435 2.02448 A11 1.66436 -0.00015 0.00000 -0.01583 -0.01591 1.64845 A12 1.73703 -0.00026 0.00000 -0.00348 -0.00342 1.73360 A13 1.96785 0.00044 0.00000 0.00186 0.00181 1.96966 A14 1.92224 -0.00003 0.00000 0.00208 0.00209 1.92433 A15 1.88424 -0.00022 0.00000 -0.00069 -0.00067 1.88357 A16 1.93557 -0.00016 0.00000 0.00084 0.00086 1.93643 A17 1.90769 -0.00016 0.00000 -0.00256 -0.00256 1.90513 A18 1.84114 0.00011 0.00000 -0.00190 -0.00190 1.83923 A19 1.96884 -0.00005 0.00000 0.00014 0.00003 1.96887 A20 1.93850 0.00002 0.00000 -0.00146 -0.00143 1.93708 A21 1.90439 0.00000 0.00000 0.00152 0.00154 1.90593 A22 1.92228 -0.00001 0.00000 -0.00119 -0.00116 1.92112 A23 1.88918 0.00001 0.00000 -0.00117 -0.00114 1.88804 A24 1.83507 0.00003 0.00000 0.00237 0.00235 1.83742 A25 2.11698 -0.00029 0.00000 -0.00715 -0.00758 2.10940 A26 2.07903 0.00010 0.00000 -0.00156 -0.00193 2.07711 A27 1.67244 0.00013 0.00000 0.02382 0.02400 1.69645 A28 2.02701 0.00012 0.00000 -0.00462 -0.00459 2.02242 A29 1.62728 -0.00012 0.00000 0.01021 0.01008 1.63736 A30 1.73804 0.00018 0.00000 0.00146 0.00154 1.73958 A31 1.92875 0.00088 0.00000 0.00226 0.00218 1.93093 A32 1.90578 0.00012 0.00000 0.00833 0.00925 1.91503 A33 1.91946 -0.00037 0.00000 -0.00883 -0.00799 1.91147 A34 1.92573 -0.00135 0.00000 -0.01116 -0.01036 1.91536 A35 1.92574 -0.00095 0.00000 -0.00946 -0.00871 1.91703 A36 1.85704 0.00170 0.00000 0.01948 0.01609 1.87313 A37 1.57668 0.00003 0.00000 -0.02935 -0.02914 1.54754 A38 1.89271 -0.00025 0.00000 -0.02377 -0.02391 1.86880 A39 1.78246 -0.00023 0.00000 -0.00235 -0.00130 1.78115 A40 2.20513 0.00000 0.00000 0.01643 0.01576 2.22088 A41 2.03047 -0.00007 0.00000 0.00168 0.00142 2.03189 A42 1.88873 0.00031 0.00000 0.01542 0.01420 1.90293 A43 1.84444 0.00005 0.00000 0.02306 0.02313 1.86757 A44 1.51341 0.00026 0.00000 0.02812 0.02845 1.54186 A45 1.77413 0.00066 0.00000 0.01760 0.01808 1.79220 A46 2.23920 -0.00019 0.00000 -0.01590 -0.01673 2.22248 A47 1.90258 -0.00047 0.00000 -0.00035 -0.00228 1.90030 A48 2.04827 0.00026 0.00000 -0.01641 -0.01670 2.03157 A49 1.82573 -0.00059 0.00000 0.02828 0.02341 1.84914 A50 1.83366 -0.00034 0.00000 0.01715 0.01390 1.84756 D1 0.01889 -0.00018 0.00000 -0.02413 -0.02413 -0.00524 D2 2.90554 -0.00012 0.00000 -0.01643 -0.01645 2.88908 D3 -2.88551 -0.00010 0.00000 -0.01251 -0.01247 -2.89799 D4 0.00113 -0.00004 0.00000 -0.00481 -0.00480 -0.00366 D5 0.55021 0.00006 0.00000 0.02611 0.02604 0.57625 D6 -2.97113 -0.00015 0.00000 -0.01524 -0.01520 -2.98633 D7 -1.14935 0.00017 0.00000 0.00040 0.00062 -1.14873 D8 -2.82934 -0.00002 0.00000 0.01448 0.01437 -2.81497 D9 -0.06749 -0.00022 0.00000 -0.02688 -0.02687 -0.09437 D10 1.75428 0.00009 0.00000 -0.01123 -0.01105 1.74323 D11 -0.60800 0.00024 0.00000 0.02458 0.02464 -0.58336 D12 3.00505 0.00001 0.00000 -0.01562 -0.01567 2.98938 D13 1.15898 0.00017 0.00000 -0.00279 -0.00290 1.15608 D14 2.78963 0.00019 0.00000 0.01686 0.01695 2.80657 D15 0.11949 -0.00004 0.00000 -0.02334 -0.02336 0.09612 D16 -1.72658 0.00012 0.00000 -0.01051 -0.01059 -1.73717 D17 0.59957 -0.00012 0.00000 -0.02832 -0.02836 0.57120 D18 2.77172 -0.00003 0.00000 -0.02428 -0.02431 2.74742 D19 -1.50958 -0.00004 0.00000 -0.02582 -0.02584 -1.53541 D20 -2.99999 0.00010 0.00000 0.01089 0.01089 -2.98909 D21 -0.82783 0.00019 0.00000 0.01494 0.01495 -0.81288 D22 1.17406 0.00018 0.00000 0.01340 0.01342 1.18748 D23 -1.19736 -0.00025 0.00000 -0.00030 -0.00034 -1.19770 D24 0.97480 -0.00016 0.00000 0.00374 0.00372 0.97852 D25 2.97668 -0.00017 0.00000 0.00220 0.00219 2.97887 D26 3.05970 0.00003 0.00000 -0.01134 -0.01168 3.04802 D27 -0.97538 -0.00003 0.00000 -0.01269 -0.01234 -0.98771 D28 1.01647 0.00012 0.00000 -0.00562 -0.00614 1.01033 D29 -1.10186 -0.00005 0.00000 -0.01111 -0.01143 -1.11330 D30 1.14624 -0.00011 0.00000 -0.01246 -0.01209 1.13416 D31 3.13809 0.00004 0.00000 -0.00539 -0.00589 3.13220 D32 0.94480 -0.00002 0.00000 -0.01099 -0.01125 0.93356 D33 -3.09027 -0.00008 0.00000 -0.01234 -0.01190 -3.10218 D34 -1.09843 0.00007 0.00000 -0.00527 -0.00571 -1.10413 D35 -0.05803 0.00011 0.00000 0.02949 0.02949 -0.02854 D36 2.10984 0.00007 0.00000 0.02689 0.02689 2.13673 D37 -2.15834 0.00012 0.00000 0.02983 0.02985 -2.12849 D38 -2.22286 -0.00006 0.00000 0.02472 0.02472 -2.19814 D39 -0.05499 -0.00009 0.00000 0.02213 0.02212 -0.03287 D40 1.96002 -0.00004 0.00000 0.02507 0.02508 1.98509 D41 2.03767 0.00000 0.00000 0.02806 0.02805 2.06572 D42 -2.07764 -0.00003 0.00000 0.02547 0.02546 -2.05219 D43 -0.06264 0.00002 0.00000 0.02841 0.02841 -0.03423 D44 -0.49777 -0.00005 0.00000 -0.02997 -0.02991 -0.52767 D45 3.01287 0.00015 0.00000 0.00957 0.00953 3.02240 D46 1.22694 -0.00001 0.00000 0.00343 0.00341 1.23036 D47 -2.67452 -0.00003 0.00000 -0.02724 -0.02718 -2.70170 D48 0.83611 0.00017 0.00000 0.01229 0.01226 0.84837 D49 -0.94981 0.00001 0.00000 0.00615 0.00614 -0.94367 D50 1.61124 -0.00007 0.00000 -0.02878 -0.02873 1.58251 D51 -1.16132 0.00013 0.00000 0.01076 0.01071 -1.15061 D52 -2.94724 -0.00003 0.00000 0.00462 0.00459 -2.94265 D53 1.01972 -0.00014 0.00000 -0.01430 -0.01464 1.00508 D54 -3.01289 -0.00025 0.00000 -0.01862 -0.01844 -3.03133 D55 -0.96621 0.00009 0.00000 -0.02897 -0.02819 -0.99440 D56 -1.10818 0.00016 0.00000 -0.01174 -0.01211 -1.12029 D57 1.14240 0.00005 0.00000 -0.01606 -0.01591 1.12648 D58 -3.09410 0.00039 0.00000 -0.02640 -0.02566 -3.11977 D59 3.12954 0.00004 0.00000 -0.00946 -0.00988 3.11966 D60 -0.90307 -0.00007 0.00000 -0.01378 -0.01368 -0.91675 D61 1.14362 0.00027 0.00000 -0.02413 -0.02343 1.12018 D62 -2.52227 0.00061 0.00000 0.15292 0.15341 -2.36886 D63 1.63780 0.00030 0.00000 0.15181 0.15136 1.78916 D64 -0.45134 0.00118 0.00000 0.15772 0.15806 -0.29328 D65 2.48312 0.00037 0.00000 -0.11121 -0.11182 2.37130 D66 -1.66795 0.00059 0.00000 -0.12052 -0.12000 -1.78795 D67 0.42119 -0.00054 0.00000 -0.12754 -0.12776 0.29342 D68 -0.02574 -0.00003 0.00000 0.01539 0.01539 -0.01036 D69 -1.74280 -0.00034 0.00000 -0.03516 -0.03485 -1.77764 D70 1.86924 0.00055 0.00000 0.04578 0.04587 1.91510 D71 1.80092 -0.00021 0.00000 -0.03564 -0.03608 1.76484 D72 0.08386 -0.00052 0.00000 -0.08618 -0.08631 -0.00245 D73 -2.58729 0.00038 0.00000 -0.00524 -0.00560 -2.59289 D74 -1.94654 0.00021 0.00000 0.02200 0.02166 -1.92489 D75 2.61959 -0.00010 0.00000 -0.02854 -0.02857 2.59101 D76 -0.05156 0.00079 0.00000 0.05240 0.05214 0.00057 D77 -2.22561 0.00058 0.00000 0.07017 0.07038 -2.15523 D78 2.37345 0.00068 0.00000 0.10465 0.10410 2.47755 D79 -0.23083 0.00031 0.00000 0.04837 0.04837 -0.18247 D80 2.25251 -0.00121 0.00000 -0.09448 -0.09509 2.15742 D81 0.31036 -0.00139 0.00000 -0.12800 -0.12848 0.18189 D82 -2.41913 -0.00050 0.00000 -0.05665 -0.05713 -2.47626 Item Value Threshold Converged? Maximum Force 0.003168 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.253505 0.001800 NO RMS Displacement 0.040596 0.001200 NO Predicted change in Energy=-6.471360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.790500 0.707527 1.530319 2 6 0 -0.780096 -0.704081 1.529032 3 6 0 -1.101523 -1.365623 0.358297 4 6 0 -2.119384 -0.782360 -0.599675 5 6 0 -2.111888 0.775033 -0.615758 6 6 0 -1.115479 1.367546 0.359284 7 1 0 -0.329324 1.250092 2.351683 8 1 0 -0.307821 -1.240847 2.347949 9 1 0 -0.958445 -2.443709 0.304397 10 1 0 -1.966256 -1.186204 -1.609388 11 1 0 -1.921738 1.157122 -1.627993 12 1 0 -0.985027 2.447469 0.308074 13 1 0 -3.112091 1.143949 -0.350255 14 1 0 -3.113674 -1.134982 -0.292462 15 6 0 2.579724 -0.005042 0.174178 16 1 0 2.874484 -0.014319 1.227395 17 1 0 3.470025 -0.002035 -0.479068 18 6 0 0.715566 -0.686239 -0.876708 19 1 0 0.383745 -1.335556 -1.675290 20 6 0 0.717897 0.697213 -0.868623 21 1 0 0.390658 1.358240 -1.659322 22 8 0 1.786298 1.141990 -0.091222 23 8 0 1.780112 -1.146737 -0.105352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411647 0.000000 3 C 2.401733 1.382597 0.000000 4 C 2.919344 2.516190 1.514578 0.000000 5 C 2.521165 2.926017 2.559693 1.557494 0.000000 6 C 1.382954 2.402589 2.733205 2.559203 1.514797 7 H 1.087060 2.167658 3.378142 4.005707 3.494127 8 H 2.167409 1.087100 2.145751 3.490051 4.012729 9 H 3.385466 2.134911 1.088874 2.219280 3.540822 10 H 3.850503 3.389557 2.156788 1.098207 2.203397 11 H 3.384785 3.838519 3.313961 2.204108 1.098530 12 H 2.135210 3.386002 3.815202 3.541549 2.218180 13 H 3.019406 3.519253 3.292777 2.181363 1.098634 14 H 3.480590 2.991505 2.127306 1.098788 2.180884 15 C 3.702064 3.689536 3.928952 4.825421 4.821176 16 H 3.747656 3.731315 4.288355 5.372782 5.374402 17 H 4.763737 4.752775 4.843512 5.644905 5.637400 18 C 3.163004 2.832827 2.299698 2.850075 3.193416 19 H 3.978563 3.467126 2.518412 2.780041 3.435896 20 C 2.833777 3.155371 3.011796 3.211173 2.842126 21 H 3.463000 3.973593 3.703623 3.464871 2.773426 22 O 3.075392 3.552405 3.850935 4.383606 3.950399 23 O 3.566757 3.069498 2.926893 3.947555 4.370512 6 7 8 9 10 6 C 0.000000 7 H 2.145108 0.000000 8 H 3.377990 2.491035 0.000000 9 H 3.814884 4.269817 2.458921 0.000000 10 H 3.334835 4.930027 4.291143 2.501914 0.000000 11 H 2.154901 4.287452 4.915598 4.198577 2.343823 12 H 1.088978 2.457641 4.268885 4.891252 4.224103 13 H 2.130704 3.880146 4.564153 4.235334 2.885821 14 H 3.268058 4.520253 3.854321 2.591142 1.747423 15 C 3.946237 3.844405 3.819739 4.299150 5.024160 16 H 4.310798 3.623140 3.589857 4.630897 5.731790 17 H 4.858543 4.900615 4.878402 5.117318 5.677414 18 C 3.016361 3.906876 3.428312 2.699263 2.824704 19 H 3.700530 4.838445 4.083342 2.636026 2.355664 20 C 2.306159 3.431140 3.892880 3.748532 3.361647 21 H 2.518592 4.076546 4.827147 4.486768 3.468679 22 O 2.945190 3.233470 4.001600 4.532920 4.669794 23 O 3.862894 4.028837 3.222887 3.057732 4.037196 11 12 13 14 15 11 H 0.000000 12 H 2.508142 0.000000 13 H 1.746347 2.580110 0.000000 14 H 2.908281 4.210195 2.279664 0.000000 15 C 4.986141 4.328994 5.830264 5.823169 0.000000 16 H 5.703443 4.669195 6.298385 6.278844 1.093726 17 H 5.633364 5.144624 6.682375 6.683075 1.104254 18 C 3.304207 3.757107 4.275243 3.899461 2.245768 19 H 3.395723 4.485370 4.486037 3.766216 3.164352 20 C 2.784930 2.710713 3.890641 4.286005 2.246552 21 H 2.321337 2.636205 3.745508 4.512739 3.164217 22 O 4.013904 3.089329 4.905234 5.406924 1.419735 23 O 4.618430 4.553595 5.407483 4.897376 1.421613 16 17 18 19 20 16 H 0.000000 17 H 1.807440 0.000000 18 C 3.088633 2.865885 0.000000 19 H 4.046607 3.568522 1.081411 0.000000 20 C 3.090378 2.866167 1.383478 2.212356 0.000000 21 H 4.048018 3.567331 2.213130 2.693852 1.081317 22 O 2.063965 2.072235 2.259619 3.258015 1.394152 23 O 2.063065 2.075046 1.392949 2.109549 2.260760 21 22 23 21 H 0.000000 22 O 2.110334 0.000000 23 O 3.258883 2.288779 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821484 0.711572 1.465387 2 6 0 -0.809599 -0.700021 1.468936 3 6 0 -1.095864 -1.365638 0.291405 4 6 0 -2.085782 -0.786562 -0.697878 5 6 0 -2.079415 0.770780 -0.718731 6 6 0 -1.112647 1.367503 0.283212 7 1 0 -0.385159 1.257259 2.298181 8 1 0 -0.360999 -1.233654 2.303071 9 1 0 -0.950160 -2.443729 0.245184 10 1 0 -1.902685 -1.193440 -1.701363 11 1 0 -1.860045 1.149863 -1.726173 12 1 0 -0.981857 2.447403 0.232386 13 1 0 -3.087355 1.139417 -0.483866 14 1 0 -3.088294 -1.139320 -0.418832 15 6 0 2.587802 -0.001528 0.210980 16 1 0 2.851548 -0.007129 1.272415 17 1 0 3.496880 0.000401 -0.415877 18 6 0 0.755975 -0.688147 -0.891943 19 1 0 0.448390 -1.340369 -1.697826 20 6 0 0.756648 0.695326 -0.888232 21 1 0 0.452068 1.353470 -1.690306 22 8 0 1.801327 1.143766 -0.081258 23 8 0 1.797906 -1.145000 -0.088219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522010 0.9979337 0.9265977 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 648.9342641118 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\transition part 2\reactants endo TS B3LPY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.015403 -0.000683 0.005919 Ang= -1.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490600151 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091086 0.000115219 -0.000382303 2 6 0.000078632 0.000014731 0.000109419 3 6 -0.000040647 -0.000034101 0.000081639 4 6 -0.000144327 -0.000032481 0.000006280 5 6 0.000105533 0.000054597 0.000012427 6 6 0.000084745 -0.000148848 0.000247041 7 1 0.000019492 -0.000000034 0.000015477 8 1 0.000007508 0.000000786 -0.000012933 9 1 -0.000019334 -0.000013106 0.000013158 10 1 0.000073042 -0.000008064 0.000006542 11 1 -0.000077314 0.000020877 -0.000015293 12 1 0.000079686 -0.000018666 0.000020258 13 1 -0.000010605 0.000002538 0.000081899 14 1 0.000003825 -0.000012933 -0.000091573 15 6 -0.000242424 -0.000668968 -0.000689834 16 1 -0.000091795 0.000168526 -0.000061832 17 1 0.000260362 -0.000171434 0.000127220 18 6 -0.000174469 0.000369208 0.000166032 19 1 -0.000042058 0.000028545 0.000024786 20 6 0.001274214 -0.000386552 0.000284827 21 1 -0.000012738 -0.000021515 0.000031520 22 8 -0.001307038 0.000224535 0.000012711 23 8 0.000266797 0.000517139 0.000012533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307038 RMS 0.000286039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000978396 RMS 0.000125666 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 --- -0.03861 0.00027 0.00160 0.00310 0.00470 Eigenvalues --- 0.01340 0.01442 0.01493 0.01602 0.02303 Eigenvalues --- 0.02380 0.02525 0.02831 0.03246 0.03493 Eigenvalues --- 0.03613 0.04083 0.04376 0.04643 0.05180 Eigenvalues --- 0.05193 0.05486 0.07183 0.07209 0.07496 Eigenvalues --- 0.07547 0.07933 0.08517 0.09203 0.09465 Eigenvalues --- 0.09521 0.10044 0.10647 0.10973 0.11808 Eigenvalues --- 0.11872 0.12645 0.14554 0.18618 0.18992 Eigenvalues --- 0.23127 0.25490 0.25749 0.25863 0.28664 Eigenvalues --- 0.29230 0.29900 0.30430 0.31520 0.31922 Eigenvalues --- 0.31945 0.32756 0.33991 0.35284 0.35287 Eigenvalues --- 0.35987 0.36080 0.37256 0.38798 0.39089 Eigenvalues --- 0.41505 0.41579 0.43815 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D78 1 -0.56494 -0.55618 0.17580 -0.17434 -0.15848 D82 R22 D11 D5 D17 1 0.15597 0.12393 -0.11884 0.11697 0.11347 RFO step: Lambda0=5.285669987D-07 Lambda=-3.36838095D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01529498 RMS(Int)= 0.00015169 Iteration 2 RMS(Cart)= 0.00018547 RMS(Int)= 0.00004218 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66763 -0.00001 0.00000 -0.00039 -0.00036 2.66726 R2 2.61340 -0.00032 0.00000 0.00007 0.00008 2.61349 R3 2.05424 0.00002 0.00000 0.00003 0.00003 2.05427 R4 2.61273 0.00003 0.00000 -0.00025 -0.00024 2.61249 R5 2.05432 -0.00001 0.00000 -0.00003 -0.00003 2.05429 R6 2.86214 0.00003 0.00000 -0.00023 -0.00023 2.86191 R7 2.05767 0.00001 0.00000 0.00012 0.00012 2.05779 R8 4.34580 0.00004 0.00000 0.01377 0.01377 4.35957 R9 2.94324 0.00001 0.00000 0.00038 0.00037 2.94360 R10 2.07531 0.00001 0.00000 0.00050 0.00050 2.07581 R11 2.07641 -0.00003 0.00000 -0.00012 -0.00012 2.07629 R12 2.86255 -0.00003 0.00000 0.00057 0.00056 2.86311 R13 2.07592 0.00001 0.00000 -0.00036 -0.00036 2.07556 R14 2.07612 0.00003 0.00000 0.00009 0.00009 2.07621 R15 2.05787 -0.00001 0.00000 -0.00008 -0.00008 2.05779 R16 4.35801 -0.00003 0.00000 -0.02027 -0.02028 4.33773 R17 2.06684 -0.00008 0.00000 -0.00032 -0.00032 2.06652 R18 2.08674 0.00013 0.00000 0.00075 0.00075 2.08749 R19 2.68291 0.00025 0.00000 0.00157 0.00159 2.68450 R20 2.68646 -0.00061 0.00000 -0.00263 -0.00262 2.68384 R21 2.04357 -0.00003 0.00000 -0.00034 -0.00034 2.04323 R22 2.61439 -0.00036 0.00000 -0.00064 -0.00067 2.61372 R23 2.63229 -0.00020 0.00000 -0.00190 -0.00191 2.63038 R24 2.04339 -0.00004 0.00000 0.00038 0.00038 2.04377 R25 2.63457 -0.00098 0.00000 -0.00157 -0.00157 2.63299 A1 2.06940 0.00007 0.00000 -0.00112 -0.00116 2.06824 A2 2.09054 -0.00004 0.00000 -0.00006 -0.00004 2.09051 A3 2.09589 -0.00003 0.00000 0.00124 0.00126 2.09715 A4 2.06863 -0.00007 0.00000 0.00102 0.00097 2.06960 A5 2.09008 0.00003 0.00000 0.00007 0.00009 2.09017 A6 2.09742 0.00003 0.00000 -0.00114 -0.00111 2.09630 A7 2.10314 0.00004 0.00000 0.00534 0.00523 2.10837 A8 2.07728 0.00000 0.00000 -0.00007 -0.00007 2.07721 A9 1.70085 -0.00007 0.00000 -0.00511 -0.00506 1.69579 A10 2.02448 -0.00003 0.00000 -0.00069 -0.00065 2.02383 A11 1.64845 0.00001 0.00000 -0.00820 -0.00822 1.64023 A12 1.73360 0.00005 0.00000 0.00253 0.00254 1.73614 A13 1.96966 -0.00009 0.00000 -0.00048 -0.00073 1.96893 A14 1.92433 0.00001 0.00000 -0.00217 -0.00209 1.92224 A15 1.88357 0.00004 0.00000 0.00346 0.00354 1.88711 A16 1.93643 0.00003 0.00000 0.00050 0.00057 1.93700 A17 1.90513 0.00003 0.00000 0.00022 0.00030 1.90543 A18 1.83923 -0.00002 0.00000 -0.00148 -0.00151 1.83772 A19 1.96887 0.00003 0.00000 0.00062 0.00037 1.96924 A20 1.93708 -0.00001 0.00000 -0.00053 -0.00047 1.93661 A21 1.90593 0.00000 0.00000 -0.00031 -0.00023 1.90570 A22 1.92112 0.00000 0.00000 0.00173 0.00181 1.92294 A23 1.88804 -0.00001 0.00000 -0.00307 -0.00300 1.88504 A24 1.83742 0.00000 0.00000 0.00154 0.00150 1.83892 A25 2.10940 0.00003 0.00000 -0.00510 -0.00522 2.10418 A26 2.07711 -0.00001 0.00000 -0.00049 -0.00049 2.07662 A27 1.69645 -0.00001 0.00000 0.00493 0.00497 1.70142 A28 2.02242 -0.00002 0.00000 0.00087 0.00091 2.02333 A29 1.63736 0.00003 0.00000 0.00952 0.00950 1.64685 A30 1.73958 -0.00003 0.00000 -0.00306 -0.00306 1.73652 A31 1.93093 -0.00009 0.00000 -0.00130 -0.00130 1.92964 A32 1.91503 -0.00025 0.00000 -0.00299 -0.00299 1.91204 A33 1.91147 -0.00001 0.00000 0.00018 0.00018 1.91164 A34 1.91536 0.00029 0.00000 0.00331 0.00332 1.91868 A35 1.91703 0.00005 0.00000 0.00151 0.00151 1.91854 A36 1.87313 0.00001 0.00000 -0.00069 -0.00070 1.87242 A37 1.54754 -0.00001 0.00000 -0.00674 -0.00671 1.54083 A38 1.86880 0.00007 0.00000 -0.00286 -0.00292 1.86587 A39 1.78115 -0.00004 0.00000 0.00405 0.00410 1.78525 A40 2.22088 0.00001 0.00000 0.00279 0.00276 2.22364 A41 2.03189 0.00003 0.00000 0.00183 0.00184 2.03373 A42 1.90293 -0.00005 0.00000 -0.00107 -0.00107 1.90186 A43 1.86757 -0.00002 0.00000 0.00343 0.00337 1.87094 A44 1.54186 0.00002 0.00000 0.00701 0.00705 1.54891 A45 1.79220 -0.00025 0.00000 -0.00661 -0.00657 1.78563 A46 2.22248 -0.00003 0.00000 -0.00372 -0.00376 2.21872 A47 1.90030 0.00024 0.00000 0.00099 0.00100 1.90130 A48 2.03157 -0.00010 0.00000 0.00001 0.00002 2.03159 A49 1.84914 -0.00016 0.00000 -0.00223 -0.00227 1.84687 A50 1.84756 -0.00008 0.00000 -0.00043 -0.00048 1.84708 D1 -0.00524 0.00000 0.00000 0.00364 0.00364 -0.00160 D2 2.88908 -0.00002 0.00000 0.00325 0.00326 2.89235 D3 -2.89799 0.00000 0.00000 0.00321 0.00320 -2.89479 D4 -0.00366 -0.00002 0.00000 0.00282 0.00282 -0.00085 D5 0.57625 0.00000 0.00000 0.00897 0.00891 0.58516 D6 -2.98633 0.00001 0.00000 -0.00353 -0.00354 -2.98987 D7 -1.14873 -0.00003 0.00000 -0.00427 -0.00425 -1.15298 D8 -2.81497 0.00000 0.00000 0.00921 0.00917 -2.80581 D9 -0.09437 0.00001 0.00000 -0.00328 -0.00329 -0.09766 D10 1.74323 -0.00003 0.00000 -0.00403 -0.00400 1.73923 D11 -0.58336 -0.00001 0.00000 0.00706 0.00711 -0.57624 D12 2.98938 -0.00003 0.00000 -0.00471 -0.00469 2.98469 D13 1.15608 -0.00003 0.00000 -0.00456 -0.00458 1.15150 D14 2.80657 0.00001 0.00000 0.00728 0.00732 2.81389 D15 0.09612 -0.00001 0.00000 -0.00449 -0.00449 0.09164 D16 -1.73717 -0.00002 0.00000 -0.00435 -0.00438 -1.74155 D17 0.57120 -0.00003 0.00000 -0.03175 -0.03176 0.53944 D18 2.74742 -0.00005 0.00000 -0.03312 -0.03315 2.71426 D19 -1.53541 -0.00004 0.00000 -0.03410 -0.03409 -1.56951 D20 -2.98909 0.00000 0.00000 -0.02023 -0.02022 -3.00931 D21 -0.81288 -0.00002 0.00000 -0.02160 -0.02161 -0.83449 D22 1.18748 -0.00002 0.00000 -0.02258 -0.02255 1.16492 D23 -1.19770 0.00005 0.00000 -0.02174 -0.02171 -1.21941 D24 0.97852 0.00003 0.00000 -0.02311 -0.02311 0.95541 D25 2.97887 0.00003 0.00000 -0.02408 -0.02405 2.95483 D26 3.04802 -0.00001 0.00000 -0.01243 -0.01243 3.03559 D27 -0.98771 0.00002 0.00000 -0.01260 -0.01260 -1.00031 D28 1.01033 -0.00003 0.00000 -0.01311 -0.01311 0.99722 D29 -1.11330 0.00002 0.00000 -0.00950 -0.00954 -1.12284 D30 1.13416 0.00004 0.00000 -0.00967 -0.00970 1.12445 D31 3.13220 -0.00001 0.00000 -0.01017 -0.01022 3.12198 D32 0.93356 0.00000 0.00000 -0.01161 -0.01163 0.92193 D33 -3.10218 0.00003 0.00000 -0.01179 -0.01179 -3.11397 D34 -1.10413 -0.00002 0.00000 -0.01229 -0.01230 -1.11644 D35 -0.02854 0.00002 0.00000 0.04159 0.04159 0.01305 D36 2.13673 0.00002 0.00000 0.04392 0.04389 2.18063 D37 -2.12849 0.00002 0.00000 0.04530 0.04531 -2.08319 D38 -2.19814 0.00005 0.00000 0.04444 0.04446 -2.15368 D39 -0.03287 0.00005 0.00000 0.04676 0.04676 0.01390 D40 1.98509 0.00005 0.00000 0.04814 0.04818 2.03327 D41 2.06572 0.00004 0.00000 0.04581 0.04579 2.11152 D42 -2.05219 0.00004 0.00000 0.04814 0.04810 -2.00409 D43 -0.03423 0.00004 0.00000 0.04951 0.04951 0.01528 D44 -0.52767 -0.00002 0.00000 -0.03334 -0.03334 -0.56101 D45 3.02240 -0.00002 0.00000 -0.02097 -0.02098 3.00142 D46 1.23036 -0.00001 0.00000 -0.02255 -0.02259 1.20777 D47 -2.70170 -0.00002 0.00000 -0.03441 -0.03438 -2.73608 D48 0.84837 -0.00003 0.00000 -0.02204 -0.02202 0.82635 D49 -0.94367 -0.00001 0.00000 -0.02362 -0.02363 -0.96730 D50 1.58251 -0.00001 0.00000 -0.03545 -0.03546 1.54705 D51 -1.15061 -0.00002 0.00000 -0.02308 -0.02310 -1.17370 D52 -2.94265 0.00000 0.00000 -0.02466 -0.02470 -2.96735 D53 1.00508 0.00004 0.00000 -0.01247 -0.01247 0.99261 D54 -3.03133 0.00001 0.00000 -0.01313 -0.01312 -3.04445 D55 -0.99440 -0.00011 0.00000 -0.01200 -0.01199 -1.00638 D56 -1.12029 0.00000 0.00000 -0.00984 -0.00981 -1.13010 D57 1.12648 -0.00003 0.00000 -0.01051 -0.01046 1.11602 D58 -3.11977 -0.00015 0.00000 -0.00937 -0.00933 -3.12909 D59 3.11966 0.00002 0.00000 -0.01238 -0.01238 3.10728 D60 -0.91675 -0.00002 0.00000 -0.01305 -0.01304 -0.92979 D61 1.12018 -0.00013 0.00000 -0.01191 -0.01190 1.10828 D62 -2.36886 -0.00006 0.00000 -0.00573 -0.00573 -2.37459 D63 1.78916 0.00003 0.00000 -0.00432 -0.00432 1.78484 D64 -0.29328 -0.00020 0.00000 -0.00757 -0.00758 -0.30086 D65 2.37130 -0.00020 0.00000 0.00784 0.00784 2.37914 D66 -1.78795 -0.00029 0.00000 0.00731 0.00731 -1.78063 D67 0.29342 0.00010 0.00000 0.01172 0.01173 0.30515 D68 -0.01036 0.00000 0.00000 0.01482 0.01482 0.00447 D69 -1.77764 0.00000 0.00000 0.00427 0.00431 -1.77334 D70 1.91510 -0.00019 0.00000 0.00930 0.00933 1.92443 D71 1.76484 0.00004 0.00000 0.00468 0.00465 1.76949 D72 -0.00245 0.00005 0.00000 -0.00587 -0.00587 -0.00831 D73 -2.59289 -0.00014 0.00000 -0.00083 -0.00085 -2.59373 D74 -1.92489 0.00003 0.00000 0.01201 0.01199 -1.91290 D75 2.59101 0.00004 0.00000 0.00146 0.00147 2.59249 D76 0.00057 -0.00016 0.00000 0.00649 0.00649 0.00707 D77 -2.15523 -0.00004 0.00000 -0.00955 -0.00950 -2.16473 D78 2.47755 -0.00002 0.00000 -0.00438 -0.00439 2.47315 D79 -0.18247 0.00000 0.00000 -0.01128 -0.01129 -0.19376 D80 2.15742 0.00014 0.00000 0.00181 0.00176 2.15918 D81 0.18189 0.00019 0.00000 0.00065 0.00066 0.18254 D82 -2.47626 0.00001 0.00000 0.00645 0.00646 -2.46980 Item Value Threshold Converged? Maximum Force 0.000978 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.076572 0.001800 NO RMS Displacement 0.015295 0.001200 NO Predicted change in Energy=-1.720580D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783869 0.705939 1.528789 2 6 0 -0.787917 -0.705509 1.530596 3 6 0 -1.112788 -1.367421 0.361172 4 6 0 -2.114351 -0.778891 -0.610468 5 6 0 -2.116381 0.778789 -0.606178 6 6 0 -1.103440 1.365293 0.355840 7 1 0 -0.316707 1.245523 2.348751 8 1 0 -0.323064 -1.245358 2.351711 9 1 0 -0.976135 -2.446516 0.309587 10 1 0 -1.934747 -1.169203 -1.621425 11 1 0 -1.951848 1.174674 -1.617390 12 1 0 -0.965299 2.444115 0.302539 13 1 0 -3.112061 1.137791 -0.311497 14 1 0 -3.113598 -1.141808 -0.332982 15 6 0 2.579619 0.003728 0.172079 16 1 0 2.879334 0.008544 1.223748 17 1 0 3.467982 0.000414 -0.484471 18 6 0 0.718729 -0.693492 -0.869087 19 1 0 0.389185 -1.352833 -1.660119 20 6 0 0.714610 0.689621 -0.871822 21 1 0 0.386461 1.339797 -1.671364 22 8 0 1.780738 1.146487 -0.099821 23 8 0 1.780806 -1.141236 -0.088696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411455 0.000000 3 C 2.402153 1.382469 0.000000 4 C 2.924265 2.519716 1.514457 0.000000 5 C 2.517733 2.921260 2.559138 1.557688 0.000000 6 C 1.382997 2.401630 2.732735 2.559925 1.515095 7 H 1.087073 2.167474 3.378119 4.010830 3.491170 8 H 2.167280 1.087085 2.144949 3.492965 4.007775 9 H 3.385468 2.134806 1.088936 2.218785 3.541381 10 H 3.842464 3.386070 2.155365 1.098470 2.204176 11 H 3.388559 3.847030 3.328811 2.203796 1.098338 12 H 2.134914 3.385221 3.814839 3.541422 2.219024 13 H 2.998938 3.491806 3.275006 2.181394 1.098681 14 H 3.508276 3.011988 2.129787 1.098727 2.181232 15 C 3.694159 3.699850 3.943307 4.822678 4.822739 16 H 3.741453 3.748702 4.309797 5.377852 5.375786 17 H 4.757018 4.761460 4.854847 5.637875 5.639662 18 C 3.156900 2.833479 2.306983 2.846141 3.205399 19 H 3.972874 3.461973 2.518283 2.774683 3.454340 20 C 2.829954 3.158416 3.015142 3.198102 2.844824 21 H 3.465895 3.976807 3.702429 3.445054 2.777331 22 O 3.069798 3.561761 3.860666 4.374878 3.947041 23 O 3.550474 3.067622 2.937077 3.946617 4.375197 6 7 8 9 10 6 C 0.000000 7 H 2.145923 0.000000 8 H 3.377571 2.490892 0.000000 9 H 3.814214 4.268980 2.457550 0.000000 10 H 3.320289 4.920493 4.288255 2.505848 0.000000 11 H 2.156332 4.290569 4.925775 4.216429 2.343943 12 H 1.088936 2.458511 4.268932 4.890648 4.206844 13 H 2.128769 3.860380 4.533275 4.218434 2.902448 14 H 3.286452 4.551224 3.873677 2.585325 1.746576 15 C 3.930973 3.829968 3.838825 4.320416 4.997192 16 H 4.296105 3.606997 3.619382 4.661293 5.714672 17 H 4.844266 4.888897 4.895703 5.134995 5.643594 18 C 3.009874 3.896971 3.429785 2.708307 2.798794 19 H 3.698679 4.829159 4.075981 2.634384 2.331496 20 C 2.295428 3.427058 3.900266 3.753626 3.322082 21 H 2.515952 4.082237 4.834417 4.485198 3.418418 22 O 2.928137 3.225614 4.019566 4.547267 4.634925 23 O 3.846969 4.004663 3.223770 3.076217 4.019375 11 12 13 14 15 11 H 0.000000 12 H 2.504174 0.000000 13 H 1.747230 2.586912 0.000000 14 H 2.892310 4.228229 2.279701 0.000000 15 C 5.010739 4.305688 5.823673 5.829241 0.000000 16 H 5.724705 4.643472 6.287209 6.297774 1.093554 17 H 5.660119 5.122991 6.679859 6.681677 1.104653 18 C 3.343948 3.748764 4.282459 3.895526 2.243447 19 H 3.445367 4.483689 4.503412 3.751707 3.161520 20 C 2.810898 2.698048 3.893358 4.277810 2.244646 21 H 2.344754 2.634970 3.758950 4.494446 3.161218 22 O 4.029394 3.063732 4.897384 5.407881 1.420576 23 O 4.651134 4.533089 5.402199 4.900496 1.420228 16 17 18 19 20 16 H 0.000000 17 H 1.806816 0.000000 18 C 3.088856 2.861438 0.000000 19 H 4.046094 3.562642 1.081231 0.000000 20 C 3.088901 2.864630 1.383123 2.213354 0.000000 21 H 4.045779 3.563486 2.210953 2.692655 1.081516 22 O 2.062441 2.075628 2.259460 3.258458 1.393320 23 O 2.061860 2.075227 1.391938 2.109681 2.258782 21 22 23 21 H 0.000000 22 O 2.109769 0.000000 23 O 3.256464 2.287750 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811558 0.699261 1.469819 2 6 0 -0.818114 -0.712167 1.464028 3 6 0 -1.110377 -1.367317 0.282258 4 6 0 -2.082563 -0.771801 -0.714636 5 6 0 -2.082004 0.785836 -0.702150 6 6 0 -1.096124 1.365365 0.291681 7 1 0 -0.367227 1.233650 2.305718 8 1 0 -0.378003 -1.257197 2.295292 9 1 0 -0.974176 -2.446383 0.228903 10 1 0 -1.874645 -1.157142 -1.722068 11 1 0 -1.887776 1.186710 -1.706103 12 1 0 -0.954629 2.444189 0.248091 13 1 0 -3.085120 1.145170 -0.434312 14 1 0 -3.090005 -1.134278 -0.467914 15 6 0 2.588321 -0.002183 0.206645 16 1 0 2.857682 -0.003454 1.266505 17 1 0 3.495187 -0.003732 -0.424108 18 6 0 0.756926 -0.690408 -0.891260 19 1 0 0.449116 -1.344963 -1.694921 20 6 0 0.755295 0.692707 -0.886781 21 1 0 0.451403 1.347689 -1.691968 22 8 0 1.799579 1.143496 -0.082044 23 8 0 1.795344 -1.144249 -0.083048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534941 0.9987985 0.9272552 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1356997724 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\transition part 2\reactants endo TS B3LPY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003515 -0.000103 0.001325 Ang= -0.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490611073 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 0.000073668 0.000040137 0.000003924 2 6 -0.000093231 -0.000001347 0.000032877 3 6 0.000227058 -0.000059722 -0.000065258 4 6 -0.000104783 0.000047138 -0.000010535 5 6 0.000138676 0.000050398 0.000022498 6 6 -0.000216811 -0.000054646 0.000066088 7 1 0.000063959 -0.000014465 -0.000028540 8 1 -0.000020726 -0.000010634 0.000014736 9 1 -0.000065076 -0.000006209 0.000041561 10 1 -0.000012670 -0.000003973 0.000014080 11 1 0.000008336 -0.000006565 0.000003786 12 1 0.000047528 -0.000003703 -0.000033959 13 1 0.000007412 0.000004390 -0.000013983 14 1 0.000006644 -0.000014685 0.000029231 15 6 0.000028176 0.000213002 0.000196711 16 1 0.000021557 -0.000009182 0.000019423 17 1 -0.000134891 0.000031337 -0.000054886 18 6 -0.000402202 -0.000014422 0.000135360 19 1 0.000020456 0.000034151 -0.000068604 20 6 0.000053791 0.000151517 -0.000381184 21 1 -0.000043189 0.000021512 0.000037356 22 8 0.000044683 -0.000169272 0.000044093 23 8 0.000351634 -0.000224758 -0.000004773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402202 RMS 0.000111613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346037 RMS 0.000045709 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 --- -0.03862 0.00060 0.00204 0.00321 0.00474 Eigenvalues --- 0.01340 0.01443 0.01496 0.01602 0.02303 Eigenvalues --- 0.02383 0.02525 0.02831 0.03246 0.03506 Eigenvalues --- 0.03617 0.04083 0.04376 0.04648 0.05180 Eigenvalues --- 0.05193 0.05486 0.07183 0.07209 0.07496 Eigenvalues --- 0.07547 0.07935 0.08517 0.09204 0.09464 Eigenvalues --- 0.09529 0.10052 0.10647 0.10976 0.11808 Eigenvalues --- 0.11872 0.12645 0.14555 0.18618 0.18991 Eigenvalues --- 0.23121 0.25490 0.25738 0.25866 0.28665 Eigenvalues --- 0.29217 0.29900 0.30430 0.31521 0.31922 Eigenvalues --- 0.31943 0.32759 0.33993 0.35284 0.35287 Eigenvalues --- 0.35987 0.36080 0.37257 0.38798 0.39090 Eigenvalues --- 0.41505 0.41578 0.43815 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D78 1 -0.56498 -0.55589 0.17645 -0.17411 -0.15732 D82 R22 D11 D5 D71 1 0.15522 0.12388 -0.11926 0.11663 0.11406 RFO step: Lambda0=2.018525540D-08 Lambda=-9.13531587D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00460850 RMS(Int)= 0.00001617 Iteration 2 RMS(Cart)= 0.00001828 RMS(Int)= 0.00000753 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66726 0.00003 0.00000 0.00012 0.00013 2.66739 R2 2.61349 0.00001 0.00000 -0.00086 -0.00085 2.61263 R3 2.05427 0.00000 0.00000 0.00006 0.00006 2.05433 R4 2.61249 0.00002 0.00000 0.00085 0.00085 2.61334 R5 2.05429 0.00000 0.00000 -0.00003 -0.00003 2.05426 R6 2.86191 0.00006 0.00000 0.00071 0.00071 2.86262 R7 2.05779 0.00000 0.00000 0.00003 0.00003 2.05782 R8 4.35957 0.00000 0.00000 -0.01573 -0.01573 4.34384 R9 2.94360 0.00003 0.00000 -0.00007 -0.00007 2.94353 R10 2.07581 -0.00001 0.00000 -0.00011 -0.00011 2.07570 R11 2.07629 0.00000 0.00000 -0.00011 -0.00011 2.07618 R12 2.86311 -0.00009 0.00000 -0.00083 -0.00083 2.86229 R13 2.07556 0.00000 0.00000 0.00007 0.00007 2.07562 R14 2.07621 -0.00001 0.00000 0.00010 0.00010 2.07631 R15 2.05779 0.00000 0.00000 -0.00004 -0.00004 2.05775 R16 4.33773 -0.00003 0.00000 0.01734 0.01734 4.35507 R17 2.06652 0.00003 0.00000 0.00021 0.00021 2.06673 R18 2.08749 -0.00008 0.00000 -0.00043 -0.00043 2.08706 R19 2.68450 -0.00010 0.00000 0.00025 0.00025 2.68475 R20 2.68384 0.00012 0.00000 0.00006 0.00005 2.68389 R21 2.04323 0.00002 0.00000 0.00035 0.00035 2.04358 R22 2.61372 0.00007 0.00000 0.00014 0.00014 2.61387 R23 2.63038 0.00035 0.00000 0.00248 0.00248 2.63286 R24 2.04377 0.00000 0.00000 -0.00041 -0.00041 2.04336 R25 2.63299 0.00003 0.00000 -0.00156 -0.00155 2.63144 A1 2.06824 0.00000 0.00000 0.00096 0.00096 2.06920 A2 2.09051 -0.00001 0.00000 -0.00027 -0.00027 2.09023 A3 2.09715 0.00001 0.00000 -0.00047 -0.00047 2.09668 A4 2.06960 0.00000 0.00000 -0.00093 -0.00093 2.06867 A5 2.09017 0.00001 0.00000 0.00021 0.00021 2.09038 A6 2.09630 -0.00001 0.00000 0.00037 0.00037 2.09667 A7 2.10837 -0.00003 0.00000 -0.00207 -0.00209 2.10628 A8 2.07721 0.00000 0.00000 -0.00047 -0.00048 2.07673 A9 1.69579 0.00001 0.00000 0.00408 0.00408 1.69987 A10 2.02383 0.00002 0.00000 -0.00063 -0.00063 2.02320 A11 1.64023 -0.00002 0.00000 0.00330 0.00330 1.64353 A12 1.73614 0.00004 0.00000 0.00031 0.00031 1.73645 A13 1.96893 -0.00001 0.00000 0.00012 0.00011 1.96904 A14 1.92224 -0.00001 0.00000 0.00010 0.00011 1.92235 A15 1.88711 0.00000 0.00000 -0.00083 -0.00083 1.88628 A16 1.93700 0.00001 0.00000 -0.00027 -0.00027 1.93673 A17 1.90543 0.00001 0.00000 0.00031 0.00031 1.90575 A18 1.83772 0.00000 0.00000 0.00059 0.00059 1.83831 A19 1.96924 0.00002 0.00000 0.00007 0.00006 1.96930 A20 1.93661 0.00000 0.00000 0.00022 0.00022 1.93683 A21 1.90570 -0.00001 0.00000 -0.00027 -0.00026 1.90544 A22 1.92294 0.00000 0.00000 -0.00012 -0.00011 1.92282 A23 1.88504 -0.00001 0.00000 0.00068 0.00069 1.88573 A24 1.83892 0.00000 0.00000 -0.00062 -0.00062 1.83829 A25 2.10418 0.00002 0.00000 0.00216 0.00214 2.10632 A26 2.07662 0.00000 0.00000 0.00065 0.00064 2.07726 A27 1.70142 0.00001 0.00000 -0.00371 -0.00370 1.69771 A28 2.02333 0.00000 0.00000 0.00054 0.00053 2.02386 A29 1.64685 -0.00002 0.00000 -0.00393 -0.00392 1.64293 A30 1.73652 -0.00003 0.00000 -0.00023 -0.00023 1.73629 A31 1.92964 0.00005 0.00000 0.00039 0.00039 1.93002 A32 1.91204 0.00006 0.00000 -0.00011 -0.00010 1.91193 A33 1.91164 0.00000 0.00000 0.00094 0.00095 1.91259 A34 1.91868 -0.00012 0.00000 -0.00111 -0.00111 1.91757 A35 1.91854 -0.00003 0.00000 -0.00079 -0.00079 1.91775 A36 1.87242 0.00003 0.00000 0.00069 0.00067 1.87309 A37 1.54083 0.00004 0.00000 0.00553 0.00555 1.54638 A38 1.86587 0.00000 0.00000 0.00392 0.00391 1.86979 A39 1.78525 0.00005 0.00000 0.00123 0.00123 1.78648 A40 2.22364 -0.00005 0.00000 -0.00330 -0.00333 2.22031 A41 2.03373 0.00003 0.00000 -0.00195 -0.00198 2.03176 A42 1.90186 -0.00002 0.00000 -0.00061 -0.00063 1.90123 A43 1.87094 0.00000 0.00000 -0.00399 -0.00400 1.86694 A44 1.54891 -0.00001 0.00000 -0.00532 -0.00531 1.54360 A45 1.78563 -0.00004 0.00000 -0.00023 -0.00022 1.78541 A46 2.21872 0.00004 0.00000 0.00340 0.00338 2.22210 A47 1.90130 -0.00003 0.00000 0.00101 0.00099 1.90230 A48 2.03159 0.00002 0.00000 0.00099 0.00097 2.03256 A49 1.84687 0.00012 0.00000 0.00096 0.00095 1.84783 A50 1.84708 -0.00007 0.00000 0.00121 0.00118 1.84826 D1 -0.00160 0.00005 0.00000 0.00355 0.00355 0.00195 D2 2.89235 0.00003 0.00000 0.00200 0.00201 2.89435 D3 -2.89479 0.00004 0.00000 0.00262 0.00262 -2.89217 D4 -0.00085 0.00003 0.00000 0.00107 0.00107 0.00023 D5 0.58516 -0.00004 0.00000 -0.00570 -0.00570 0.57946 D6 -2.98987 0.00001 0.00000 0.00311 0.00311 -2.98677 D7 -1.15298 -0.00002 0.00000 0.00076 0.00076 -1.15223 D8 -2.80581 -0.00003 0.00000 -0.00473 -0.00474 -2.81054 D9 -0.09766 0.00001 0.00000 0.00407 0.00407 -0.09359 D10 1.73923 -0.00002 0.00000 0.00172 0.00172 1.74095 D11 -0.57624 -0.00002 0.00000 -0.00538 -0.00537 -0.58162 D12 2.98469 0.00001 0.00000 0.00333 0.00333 2.98801 D13 1.15150 -0.00004 0.00000 0.00062 0.00061 1.15211 D14 2.81389 0.00000 0.00000 -0.00380 -0.00380 2.81009 D15 0.09164 0.00003 0.00000 0.00490 0.00490 0.09654 D16 -1.74155 -0.00003 0.00000 0.00219 0.00219 -1.73936 D17 0.53944 0.00001 0.00000 0.00991 0.00990 0.54935 D18 2.71426 0.00001 0.00000 0.00972 0.00971 2.72398 D19 -1.56951 0.00001 0.00000 0.01001 0.01001 -1.55950 D20 -3.00931 -0.00002 0.00000 0.00151 0.00151 -3.00780 D21 -0.83449 -0.00002 0.00000 0.00132 0.00132 -0.83317 D22 1.16492 -0.00003 0.00000 0.00161 0.00162 1.16654 D23 -1.21941 0.00001 0.00000 0.00343 0.00344 -1.21597 D24 0.95541 0.00001 0.00000 0.00324 0.00324 0.95866 D25 2.95483 0.00001 0.00000 0.00354 0.00355 2.95837 D26 3.03559 0.00003 0.00000 0.00431 0.00431 3.03989 D27 -1.00031 -0.00001 0.00000 0.00363 0.00364 -0.99667 D28 0.99722 -0.00001 0.00000 0.00496 0.00495 1.00217 D29 -1.12284 0.00000 0.00000 0.00348 0.00348 -1.11936 D30 1.12445 -0.00004 0.00000 0.00280 0.00281 1.12726 D31 3.12198 -0.00004 0.00000 0.00413 0.00413 3.12611 D32 0.92193 0.00002 0.00000 0.00362 0.00362 0.92555 D33 -3.11397 -0.00002 0.00000 0.00294 0.00295 -3.11102 D34 -1.11644 -0.00002 0.00000 0.00427 0.00427 -1.11217 D35 0.01305 -0.00002 0.00000 -0.01157 -0.01157 0.00147 D36 2.18063 -0.00001 0.00000 -0.01151 -0.01151 2.16911 D37 -2.08319 -0.00001 0.00000 -0.01230 -0.01230 -2.09549 D38 -2.15368 -0.00001 0.00000 -0.01159 -0.01159 -2.16527 D39 0.01390 0.00000 0.00000 -0.01153 -0.01153 0.00237 D40 2.03327 0.00000 0.00000 -0.01232 -0.01232 2.02095 D41 2.11152 -0.00002 0.00000 -0.01234 -0.01234 2.09918 D42 -2.00409 -0.00001 0.00000 -0.01227 -0.01228 -2.01636 D43 0.01528 -0.00002 0.00000 -0.01306 -0.01306 0.00222 D44 -0.56101 0.00003 0.00000 0.01020 0.01020 -0.55081 D45 3.00142 -0.00002 0.00000 0.00164 0.00164 3.00306 D46 1.20777 0.00003 0.00000 0.00383 0.00383 1.21160 D47 -2.73608 0.00002 0.00000 0.00996 0.00996 -2.72612 D48 0.82635 -0.00003 0.00000 0.00140 0.00140 0.82775 D49 -0.96730 0.00002 0.00000 0.00359 0.00358 -0.96371 D50 1.54705 0.00002 0.00000 0.01038 0.01038 1.55743 D51 -1.17370 -0.00002 0.00000 0.00182 0.00182 -1.17189 D52 -2.96735 0.00003 0.00000 0.00401 0.00401 -2.96335 D53 0.99261 -0.00002 0.00000 0.00348 0.00348 0.99609 D54 -3.04445 0.00002 0.00000 0.00423 0.00424 -3.04022 D55 -1.00638 0.00003 0.00000 0.00398 0.00399 -1.00240 D56 -1.13010 -0.00004 0.00000 0.00270 0.00269 -1.12741 D57 1.11602 0.00000 0.00000 0.00344 0.00345 1.11947 D58 -3.12909 0.00001 0.00000 0.00320 0.00320 -3.12590 D59 3.10728 -0.00003 0.00000 0.00308 0.00307 3.11035 D60 -0.92979 0.00001 0.00000 0.00383 0.00383 -0.92595 D61 1.10828 0.00002 0.00000 0.00358 0.00358 1.11186 D62 -2.37459 -0.00004 0.00000 0.00454 0.00454 -2.37005 D63 1.78484 -0.00007 0.00000 0.00484 0.00484 1.78968 D64 -0.30086 0.00001 0.00000 0.00601 0.00601 -0.29485 D65 2.37914 0.00000 0.00000 -0.01053 -0.01053 2.36861 D66 -1.78063 0.00005 0.00000 -0.00995 -0.00994 -1.79058 D67 0.30515 -0.00009 0.00000 -0.01132 -0.01132 0.29383 D68 0.00447 0.00002 0.00000 -0.00413 -0.00413 0.00034 D69 -1.77334 0.00002 0.00000 0.00474 0.00476 -1.76858 D70 1.92443 -0.00003 0.00000 -0.00585 -0.00585 1.91858 D71 1.76949 0.00005 0.00000 0.00506 0.00504 1.77453 D72 -0.00831 0.00005 0.00000 0.01392 0.01393 0.00561 D73 -2.59373 -0.00001 0.00000 0.00334 0.00332 -2.59041 D74 -1.91290 -0.00003 0.00000 -0.00712 -0.00712 -1.92002 D75 2.59249 -0.00002 0.00000 0.00175 0.00176 2.59425 D76 0.00707 -0.00008 0.00000 -0.00884 -0.00884 -0.00177 D77 -2.16473 0.00010 0.00000 0.00759 0.00759 -2.15714 D78 2.47315 0.00002 0.00000 0.00111 0.00111 2.47426 D79 -0.19376 0.00012 0.00000 0.01232 0.01232 -0.18143 D80 2.15918 0.00001 0.00000 -0.00261 -0.00261 2.15656 D81 0.18254 0.00004 0.00000 0.00161 0.00161 0.18415 D82 -2.46980 -0.00002 0.00000 -0.00857 -0.00856 -2.47836 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.020183 0.001800 NO RMS Displacement 0.004609 0.001200 NO Predicted change in Energy=-4.576597D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784646 0.707585 1.528779 2 6 0 -0.784317 -0.703938 1.530015 3 6 0 -1.106252 -1.365470 0.359031 4 6 0 -2.114340 -0.779264 -0.607843 5 6 0 -2.116586 0.778386 -0.607507 6 6 0 -1.108998 1.367372 0.357920 7 1 0 -0.317729 1.248041 2.348348 8 1 0 -0.317391 -1.242861 2.350538 9 1 0 -0.969245 -2.444549 0.307727 10 1 0 -1.941184 -1.171827 -1.618991 11 1 0 -1.946973 1.171970 -1.618816 12 1 0 -0.971538 2.446231 0.304068 13 1 0 -3.114165 1.137741 -0.319546 14 1 0 -3.111344 -1.141919 -0.322301 15 6 0 2.578361 -0.000451 0.174013 16 1 0 2.871649 0.001620 1.227618 17 1 0 3.470301 -0.001610 -0.477292 18 6 0 0.715492 -0.693174 -0.871052 19 1 0 0.387198 -1.348581 -1.666116 20 6 0 0.717081 0.690021 -0.874080 21 1 0 0.386314 1.344170 -1.668996 22 8 0 1.781932 1.143698 -0.099924 23 8 0 1.781643 -1.144743 -0.096103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411523 0.000000 3 C 2.401936 1.382921 0.000000 4 C 2.923005 2.518943 1.514835 0.000000 5 C 2.518490 2.922537 2.559509 1.557651 0.000000 6 C 1.382546 2.401989 2.732843 2.559581 1.514658 7 H 1.087105 2.167394 3.377808 4.009593 3.491925 8 H 2.167453 1.087067 2.145562 3.492272 4.009061 9 H 3.385409 2.134927 1.088952 2.218712 3.541377 10 H 3.844246 3.387256 2.155733 1.098412 2.203905 11 H 3.387331 3.845248 3.325250 2.203949 1.098373 12 H 2.134885 3.385493 3.814476 3.541383 2.218966 13 H 3.004662 3.498692 3.279976 2.181209 1.098736 14 H 3.501526 3.006320 2.129456 1.098668 2.181388 15 C 3.694121 3.693405 3.933686 4.820715 4.822851 16 H 3.735984 3.735685 4.295005 5.370175 5.371549 17 H 4.757295 4.756503 4.848132 5.640035 5.642575 18 C 3.157805 2.831019 2.298660 2.843349 3.202438 19 H 3.975977 3.464574 2.516327 2.775204 3.451605 20 C 2.833589 3.158637 3.011668 3.201035 2.847550 21 H 3.464412 3.974770 3.699026 3.447940 2.776937 22 O 3.070862 3.557541 3.853332 4.374552 3.948359 23 O 3.557696 3.069645 2.931861 3.946408 4.376774 6 7 8 9 10 6 C 0.000000 7 H 2.145262 0.000000 8 H 3.377940 2.490903 0.000000 9 H 3.814812 4.268938 2.458058 0.000000 10 H 3.323890 4.922514 4.289396 2.505341 0.000000 11 H 2.155892 4.289360 4.923689 4.212687 2.343804 12 H 1.088913 2.458089 4.269115 4.890782 4.210548 13 H 2.128940 3.866507 4.540766 4.222198 2.898025 14 H 3.281559 4.544069 3.867872 2.585028 1.746875 15 C 3.937179 3.830641 3.829651 4.310105 5.001328 16 H 4.297348 3.603017 3.602729 4.645687 5.713451 17 H 4.851976 4.888255 4.887120 5.127746 5.653057 18 C 3.014131 3.898769 3.427484 2.700958 2.801151 19 H 3.702935 4.832731 4.079355 2.633846 2.335557 20 C 2.304602 3.430198 3.899272 3.750452 3.329826 21 H 2.518905 4.079702 4.831623 4.483232 3.427826 22 O 2.935495 3.226995 4.013425 4.539898 4.640132 23 O 3.856509 4.013492 3.225155 3.069196 4.022359 11 12 13 14 15 11 H 0.000000 12 H 2.504535 0.000000 13 H 1.746886 2.586869 0.000000 14 H 2.896686 4.224444 2.279663 0.000000 15 C 5.006741 4.313346 5.826142 5.824262 0.000000 16 H 5.717606 4.647488 6.286052 6.285391 1.093666 17 H 5.659260 5.131508 6.684175 6.681495 1.104425 18 C 3.335660 3.752711 4.280500 3.891937 2.245509 19 H 3.435662 4.486467 4.500510 3.753445 3.163025 20 C 2.807862 2.706241 3.896974 4.279871 2.244909 21 H 2.340171 2.636528 3.757257 4.497537 3.163821 22 O 4.026483 3.072686 4.901024 5.405335 1.420710 23 O 4.646331 4.542602 5.406348 4.898214 1.420255 16 17 18 19 20 16 H 0.000000 17 H 1.806963 0.000000 18 C 3.088069 2.867452 0.000000 19 H 4.045891 3.568355 1.081417 0.000000 20 C 3.087587 2.866359 1.383199 2.211796 0.000000 21 H 4.045949 3.569630 2.212656 2.692753 1.081300 22 O 2.062569 2.074783 2.259653 3.257253 1.392498 23 O 2.062643 2.074517 1.393248 2.109732 2.259403 21 22 23 21 H 0.000000 22 O 2.109485 0.000000 23 O 3.258163 2.288444 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814803 0.707589 1.466286 2 6 0 -0.813577 -0.703933 1.468013 3 6 0 -1.100886 -1.366057 0.288388 4 6 0 -2.080818 -0.780839 -0.707592 5 6 0 -2.084104 0.776809 -0.707852 6 6 0 -1.105406 1.366782 0.286265 7 1 0 -0.372274 1.248622 2.298902 8 1 0 -0.370352 -1.242278 2.301950 9 1 0 -0.961731 -2.445060 0.241457 10 1 0 -1.878072 -1.173610 -1.713144 11 1 0 -1.885414 1.170182 -1.713936 12 1 0 -0.967151 2.445715 0.236066 13 1 0 -3.089871 1.135588 -0.449145 14 1 0 -3.085464 -1.144070 -0.451040 15 6 0 2.586646 0.001374 0.210129 16 1 0 2.849169 0.003981 1.271816 17 1 0 3.497149 0.000604 -0.414963 18 6 0 0.755413 -0.692934 -0.888429 19 1 0 0.450812 -1.348817 -1.692480 20 6 0 0.756175 0.690260 -0.891881 21 1 0 0.448231 1.343932 -1.696302 22 8 0 1.797763 1.144901 -0.087241 23 8 0 1.798877 -1.143539 -0.082650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9526520 0.9987668 0.9273066 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.0886100763 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\transition part 2\reactants endo TS B3LPY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002682 -0.000040 -0.001072 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490613815 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019082 -0.000010510 0.000054064 2 6 0.000002383 -0.000028727 -0.000087611 3 6 -0.000041929 0.000020780 0.000083970 4 6 0.000044598 -0.000012600 0.000005984 5 6 -0.000047876 0.000022141 0.000014184 6 6 0.000051681 -0.000002810 -0.000035078 7 1 0.000009181 -0.000002111 -0.000003865 8 1 0.000006842 -0.000002292 0.000005630 9 1 0.000026909 0.000006494 -0.000005368 10 1 -0.000019217 -0.000006583 0.000003398 11 1 0.000011440 0.000003640 0.000002460 12 1 -0.000019468 0.000007105 0.000016958 13 1 0.000002126 0.000009098 -0.000014153 14 1 -0.000004029 -0.000003331 0.000021710 15 6 -0.000004549 0.000086565 -0.000101448 16 1 0.000007446 -0.000016622 -0.000017308 17 1 0.000041617 0.000016123 0.000002122 18 6 0.000271923 0.000048618 -0.000021614 19 1 -0.000034754 -0.000002261 0.000019694 20 6 -0.000115282 -0.000048850 0.000047100 21 1 0.000014698 -0.000014594 -0.000022597 22 8 0.000012041 -0.000053810 0.000032456 23 8 -0.000234862 -0.000015464 -0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000271923 RMS 0.000055222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158467 RMS 0.000020417 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03863 0.00024 0.00304 0.00322 0.00516 Eigenvalues --- 0.01340 0.01443 0.01493 0.01602 0.02304 Eigenvalues --- 0.02390 0.02525 0.02832 0.03245 0.03514 Eigenvalues --- 0.03626 0.04083 0.04376 0.04646 0.05180 Eigenvalues --- 0.05193 0.05487 0.07184 0.07208 0.07497 Eigenvalues --- 0.07546 0.07939 0.08517 0.09206 0.09477 Eigenvalues --- 0.09546 0.10082 0.10648 0.10983 0.11808 Eigenvalues --- 0.11872 0.12655 0.14558 0.18621 0.18994 Eigenvalues --- 0.23137 0.25493 0.25781 0.25867 0.28666 Eigenvalues --- 0.29278 0.29900 0.30431 0.31521 0.31923 Eigenvalues --- 0.31964 0.32764 0.33997 0.35284 0.35287 Eigenvalues --- 0.35987 0.36081 0.37299 0.38799 0.39098 Eigenvalues --- 0.41520 0.41590 0.43816 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D78 1 -0.56398 -0.55688 0.17588 -0.17429 -0.15855 D82 R22 D11 D5 D71 1 0.15632 0.12389 -0.11868 0.11715 0.11325 RFO step: Lambda0=8.848417141D-09 Lambda=-2.53017894D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00488612 RMS(Int)= 0.00001524 Iteration 2 RMS(Cart)= 0.00001903 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66739 0.00000 0.00000 -0.00007 -0.00007 2.66732 R2 2.61263 0.00003 0.00000 0.00049 0.00049 2.61312 R3 2.05433 0.00000 0.00000 -0.00006 -0.00006 2.05427 R4 2.61334 -0.00007 0.00000 -0.00051 -0.00051 2.61283 R5 2.05426 0.00000 0.00000 0.00006 0.00006 2.05432 R6 2.86262 -0.00001 0.00000 -0.00018 -0.00018 2.86244 R7 2.05782 0.00000 0.00000 -0.00007 -0.00007 2.05775 R8 4.34384 0.00001 0.00000 0.00442 0.00442 4.34825 R9 2.94353 0.00002 0.00000 0.00010 0.00010 2.94363 R10 2.07570 0.00000 0.00000 -0.00013 -0.00013 2.07557 R11 2.07618 0.00001 0.00000 0.00011 0.00011 2.07629 R12 2.86229 0.00001 0.00000 0.00025 0.00025 2.86254 R13 2.07562 0.00001 0.00000 0.00017 0.00017 2.07580 R14 2.07631 -0.00001 0.00000 -0.00011 -0.00011 2.07620 R15 2.05775 0.00000 0.00000 0.00008 0.00008 2.05783 R16 4.35507 -0.00002 0.00000 -0.00565 -0.00565 4.34942 R17 2.06673 -0.00001 0.00000 -0.00007 -0.00007 2.06666 R18 2.08706 0.00003 0.00000 0.00017 0.00017 2.08723 R19 2.68475 -0.00006 0.00000 -0.00031 -0.00031 2.68445 R20 2.68389 0.00005 0.00000 0.00016 0.00016 2.68405 R21 2.04358 -0.00001 0.00000 -0.00013 -0.00013 2.04345 R22 2.61387 -0.00005 0.00000 -0.00014 -0.00014 2.61373 R23 2.63286 -0.00016 0.00000 -0.00116 -0.00116 2.63170 R24 2.04336 0.00000 0.00000 0.00015 0.00015 2.04351 R25 2.63144 -0.00001 0.00000 0.00028 0.00028 2.63172 A1 2.06920 -0.00002 0.00000 -0.00015 -0.00016 2.06904 A2 2.09023 0.00001 0.00000 0.00009 0.00009 2.09032 A3 2.09668 0.00001 0.00000 -0.00025 -0.00025 2.09643 A4 2.06867 0.00002 0.00000 0.00011 0.00011 2.06878 A5 2.09038 -0.00001 0.00000 -0.00004 -0.00004 2.09034 A6 2.09667 -0.00001 0.00000 0.00031 0.00032 2.09699 A7 2.10628 0.00001 0.00000 -0.00094 -0.00094 2.10534 A8 2.07673 -0.00001 0.00000 0.00043 0.00043 2.07716 A9 1.69987 0.00000 0.00000 -0.00053 -0.00053 1.69935 A10 2.02320 0.00000 0.00000 0.00075 0.00076 2.02396 A11 1.64353 0.00000 0.00000 0.00119 0.00119 1.64471 A12 1.73645 -0.00001 0.00000 -0.00128 -0.00128 1.73518 A13 1.96904 0.00001 0.00000 0.00026 0.00024 1.96928 A14 1.92235 0.00000 0.00000 0.00065 0.00066 1.92300 A15 1.88628 -0.00001 0.00000 -0.00091 -0.00091 1.88537 A16 1.93673 0.00000 0.00000 -0.00003 -0.00003 1.93670 A17 1.90575 0.00000 0.00000 -0.00024 -0.00024 1.90551 A18 1.83831 0.00000 0.00000 0.00024 0.00024 1.83855 A19 1.96930 -0.00002 0.00000 -0.00037 -0.00039 1.96891 A20 1.93683 0.00001 0.00000 0.00005 0.00005 1.93688 A21 1.90544 0.00001 0.00000 0.00033 0.00034 1.90577 A22 1.92282 0.00000 0.00000 -0.00075 -0.00074 1.92208 A23 1.88573 0.00001 0.00000 0.00107 0.00108 1.88681 A24 1.83829 -0.00001 0.00000 -0.00029 -0.00030 1.83800 A25 2.10632 0.00001 0.00000 0.00099 0.00099 2.10730 A26 2.07726 0.00000 0.00000 -0.00056 -0.00056 2.07669 A27 1.69771 -0.00001 0.00000 0.00047 0.00047 1.69819 A28 2.02386 -0.00001 0.00000 -0.00072 -0.00071 2.02315 A29 1.64293 0.00000 0.00000 -0.00099 -0.00099 1.64194 A30 1.73629 0.00001 0.00000 0.00125 0.00125 1.73753 A31 1.93002 -0.00002 0.00000 -0.00033 -0.00033 1.92969 A32 1.91193 0.00000 0.00000 -0.00006 -0.00006 1.91188 A33 1.91259 -0.00002 0.00000 -0.00047 -0.00047 1.91213 A34 1.91757 0.00002 0.00000 0.00063 0.00063 1.91820 A35 1.91775 0.00004 0.00000 0.00038 0.00039 1.91814 A36 1.87309 -0.00002 0.00000 -0.00016 -0.00016 1.87294 A37 1.54638 0.00000 0.00000 -0.00086 -0.00085 1.54552 A38 1.86979 -0.00001 0.00000 -0.00134 -0.00134 1.86844 A39 1.78648 -0.00004 0.00000 -0.00232 -0.00231 1.78417 A40 2.22031 0.00000 0.00000 0.00097 0.00096 2.22127 A41 2.03176 -0.00001 0.00000 0.00064 0.00063 2.03239 A42 1.90123 0.00004 0.00000 0.00075 0.00075 1.90198 A43 1.86694 0.00002 0.00000 0.00141 0.00141 1.86834 A44 1.54360 0.00001 0.00000 0.00096 0.00097 1.54457 A45 1.78541 -0.00002 0.00000 0.00168 0.00168 1.78709 A46 2.22210 0.00000 0.00000 -0.00122 -0.00123 2.22087 A47 1.90230 -0.00001 0.00000 -0.00073 -0.00073 1.90156 A48 2.03256 0.00001 0.00000 -0.00015 -0.00015 2.03241 A49 1.84783 -0.00001 0.00000 -0.00014 -0.00014 1.84768 A50 1.84826 -0.00001 0.00000 -0.00054 -0.00054 1.84772 D1 0.00195 0.00000 0.00000 -0.00454 -0.00454 -0.00258 D2 2.89435 0.00000 0.00000 -0.00277 -0.00277 2.89158 D3 -2.89217 0.00000 0.00000 -0.00310 -0.00310 -2.89527 D4 0.00023 0.00000 0.00000 -0.00133 -0.00133 -0.00110 D5 0.57946 0.00000 0.00000 0.00062 0.00062 0.58008 D6 -2.98677 0.00000 0.00000 -0.00032 -0.00032 -2.98709 D7 -1.15223 0.00001 0.00000 0.00127 0.00128 -1.15095 D8 -2.81054 0.00000 0.00000 -0.00077 -0.00078 -2.81132 D9 -0.09359 -0.00001 0.00000 -0.00172 -0.00172 -0.09530 D10 1.74095 0.00000 0.00000 -0.00012 -0.00012 1.74084 D11 -0.58162 0.00001 0.00000 0.00037 0.00038 -0.58124 D12 2.98801 -0.00001 0.00000 -0.00046 -0.00046 2.98755 D13 1.15211 0.00000 0.00000 0.00124 0.00124 1.15335 D14 2.81009 0.00000 0.00000 -0.00135 -0.00134 2.80875 D15 0.09654 -0.00001 0.00000 -0.00218 -0.00218 0.09436 D16 -1.73936 0.00000 0.00000 -0.00048 -0.00048 -1.73984 D17 0.54935 0.00000 0.00000 0.00802 0.00802 0.55736 D18 2.72398 0.00000 0.00000 0.00866 0.00866 2.73263 D19 -1.55950 0.00000 0.00000 0.00878 0.00878 -1.55071 D20 -3.00780 0.00001 0.00000 0.00877 0.00877 -2.99903 D21 -0.83317 0.00001 0.00000 0.00941 0.00941 -0.82376 D22 1.16654 0.00001 0.00000 0.00953 0.00954 1.17608 D23 -1.21597 0.00000 0.00000 0.00808 0.00808 -1.20788 D24 0.95866 0.00000 0.00000 0.00873 0.00873 0.96739 D25 2.95837 0.00000 0.00000 0.00885 0.00885 2.96722 D26 3.03989 -0.00001 0.00000 0.00392 0.00392 3.04381 D27 -0.99667 -0.00001 0.00000 0.00434 0.00434 -0.99234 D28 1.00217 0.00001 0.00000 0.00366 0.00366 1.00583 D29 -1.11936 0.00000 0.00000 0.00311 0.00310 -1.11625 D30 1.12726 0.00000 0.00000 0.00353 0.00352 1.13078 D31 3.12611 0.00002 0.00000 0.00285 0.00284 3.12895 D32 0.92555 0.00000 0.00000 0.00394 0.00394 0.92949 D33 -3.11102 0.00000 0.00000 0.00436 0.00436 -3.10666 D34 -1.11217 0.00001 0.00000 0.00368 0.00368 -1.10850 D35 0.00147 0.00000 0.00000 -0.01113 -0.01113 -0.00966 D36 2.16911 -0.00001 0.00000 -0.01235 -0.01235 2.15676 D37 -2.09549 0.00000 0.00000 -0.01248 -0.01248 -2.10796 D38 -2.16527 0.00000 0.00000 -0.01215 -0.01215 -2.17742 D39 0.00237 -0.00001 0.00000 -0.01337 -0.01337 -0.01101 D40 2.02095 -0.00001 0.00000 -0.01350 -0.01350 2.00745 D41 2.09918 0.00000 0.00000 -0.01228 -0.01228 2.08690 D42 -2.01636 -0.00001 0.00000 -0.01350 -0.01350 -2.02987 D43 0.00222 -0.00001 0.00000 -0.01363 -0.01363 -0.01141 D44 -0.55081 0.00000 0.00000 0.00780 0.00780 -0.54301 D45 3.00306 0.00001 0.00000 0.00870 0.00869 3.01175 D46 1.21160 -0.00001 0.00000 0.00793 0.00793 1.21953 D47 -2.72612 0.00001 0.00000 0.00858 0.00858 -2.71754 D48 0.82775 0.00001 0.00000 0.00947 0.00947 0.83722 D49 -0.96371 0.00000 0.00000 0.00871 0.00871 -0.95500 D50 1.55743 0.00001 0.00000 0.00872 0.00872 1.56615 D51 -1.17189 0.00001 0.00000 0.00962 0.00962 -1.16227 D52 -2.96335 0.00000 0.00000 0.00885 0.00885 -2.95450 D53 0.99609 -0.00001 0.00000 0.00438 0.00439 1.00047 D54 -3.04022 0.00000 0.00000 0.00373 0.00373 -3.03648 D55 -1.00240 0.00000 0.00000 0.00393 0.00393 -0.99846 D56 -1.12741 -0.00001 0.00000 0.00348 0.00349 -1.12392 D57 1.11947 -0.00001 0.00000 0.00283 0.00284 1.12231 D58 -3.12590 0.00000 0.00000 0.00303 0.00304 -3.12285 D59 3.11035 -0.00001 0.00000 0.00424 0.00424 3.11459 D60 -0.92595 0.00000 0.00000 0.00358 0.00358 -0.92237 D61 1.11186 0.00000 0.00000 0.00379 0.00379 1.11565 D62 -2.37005 0.00002 0.00000 -0.00159 -0.00159 -2.37164 D63 1.78968 0.00003 0.00000 -0.00155 -0.00155 1.78814 D64 -0.29485 -0.00002 0.00000 -0.00227 -0.00227 -0.29712 D65 2.36861 0.00002 0.00000 0.00188 0.00188 2.37049 D66 -1.79058 0.00000 0.00000 0.00141 0.00141 -1.78917 D67 0.29383 0.00004 0.00000 0.00229 0.00229 0.29613 D68 0.00034 0.00000 0.00000 -0.00509 -0.00509 -0.00475 D69 -1.76858 -0.00002 0.00000 -0.00700 -0.00700 -1.77558 D70 1.91858 -0.00001 0.00000 -0.00282 -0.00282 1.91577 D71 1.77453 -0.00001 0.00000 -0.00691 -0.00691 1.76762 D72 0.00561 -0.00003 0.00000 -0.00882 -0.00882 -0.00321 D73 -2.59041 -0.00002 0.00000 -0.00464 -0.00464 -2.59505 D74 -1.92002 0.00004 0.00000 -0.00213 -0.00213 -1.92215 D75 2.59425 0.00002 0.00000 -0.00404 -0.00404 2.59021 D76 -0.00177 0.00003 0.00000 0.00014 0.00014 -0.00163 D77 -2.15714 -0.00002 0.00000 0.00080 0.00080 -2.15634 D78 2.47426 0.00000 0.00000 0.00281 0.00281 2.47707 D79 -0.18143 -0.00004 0.00000 -0.00150 -0.00150 -0.18293 D80 2.15656 0.00001 0.00000 0.00342 0.00341 2.15998 D81 0.18415 0.00000 0.00000 0.00133 0.00133 0.18548 D82 -2.47836 0.00001 0.00000 0.00535 0.00535 -2.47301 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.023479 0.001800 NO RMS Displacement 0.004886 0.001200 NO Predicted change in Energy=-1.260527D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.786586 0.707293 1.529097 2 6 0 -0.782646 -0.704187 1.529770 3 6 0 -1.105274 -1.366080 0.359501 4 6 0 -2.116661 -0.780883 -0.604382 5 6 0 -2.114070 0.776804 -0.611232 6 6 0 -1.109866 1.366653 0.357399 7 1 0 -0.321901 1.248682 2.349279 8 1 0 -0.314039 -1.242218 2.349960 9 1 0 -0.965337 -2.444690 0.307007 10 1 0 -1.951323 -1.178582 -1.614756 11 1 0 -1.936288 1.165272 -1.623216 12 1 0 -0.975156 2.445966 0.304825 13 1 0 -3.112344 1.140885 -0.331970 14 1 0 -3.113002 -1.138865 -0.310527 15 6 0 2.578330 -0.001941 0.173492 16 1 0 2.872929 -0.005112 1.226691 17 1 0 3.469741 -0.000167 -0.478684 18 6 0 0.715829 -0.689666 -0.873639 19 1 0 0.384790 -1.342470 -1.669609 20 6 0 0.716741 0.693456 -0.870500 21 1 0 0.389002 1.349973 -1.664826 22 8 0 1.781398 1.143281 -0.093569 23 8 0 1.780995 -1.144956 -0.100618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411486 0.000000 3 C 2.401748 1.382650 0.000000 4 C 2.921558 2.517952 1.514738 0.000000 5 C 2.519534 2.924023 2.559677 1.557704 0.000000 6 C 1.382803 2.402063 2.732738 2.559408 1.514791 7 H 1.087075 2.167390 3.377850 4.008043 3.492730 8 H 2.167420 1.087097 2.145535 3.491477 4.010638 9 H 3.385329 2.134918 1.088915 2.219105 3.541295 10 H 3.846680 3.388052 2.156072 1.098343 2.203879 11 H 3.386538 3.842797 3.321069 2.204104 1.098465 12 H 2.134803 3.385412 3.814659 3.541503 2.218645 13 H 3.010104 3.506830 3.285017 2.181464 1.098678 14 H 3.493527 3.001032 2.128740 1.098725 2.181301 15 C 3.696395 3.691720 3.932481 4.822321 4.820876 16 H 3.740457 3.734139 4.293058 5.371281 5.372105 17 H 4.758991 4.755242 4.847580 5.642092 5.639166 18 C 3.159412 2.832315 2.300997 2.846721 3.198081 19 H 3.975597 3.465016 2.517565 2.776210 3.443223 20 C 2.831651 3.156400 3.012363 3.205099 2.843881 21 H 3.463551 3.974642 3.702392 3.455927 2.775599 22 O 3.068823 3.552843 3.851629 4.377009 3.946765 23 O 3.560796 3.069967 2.931067 3.946904 4.373262 6 7 8 9 10 6 C 0.000000 7 H 2.145319 0.000000 8 H 3.377846 2.490913 0.000000 9 H 3.814415 4.269178 2.458411 0.000000 10 H 3.328012 4.925464 4.289955 2.503670 0.000000 11 H 2.155542 4.288814 4.920754 4.207176 2.343918 12 H 1.088957 2.457646 4.268765 4.890666 4.216046 13 H 2.129816 3.871342 4.549993 4.227798 2.893689 14 H 3.276629 4.534886 3.863038 2.588240 1.747022 15 C 3.938231 3.835290 3.826368 4.306091 5.009997 16 H 4.301170 3.610976 3.598462 4.640005 5.720512 17 H 4.851807 4.892193 4.884763 5.124736 5.662795 18 C 3.012816 3.901445 3.428925 2.701916 2.811048 19 H 3.698933 4.833730 4.081096 2.635287 2.342497 20 C 2.301613 3.428415 3.896242 3.750182 3.343203 21 H 2.517196 4.077828 4.830344 4.485736 3.445754 22 O 2.934736 3.225288 4.006532 4.536359 4.651695 23 O 3.856817 4.019163 3.225517 3.065584 4.027895 11 12 13 14 15 11 H 0.000000 12 H 2.506252 0.000000 13 H 1.746716 2.583857 0.000000 14 H 2.901181 4.219012 2.279851 0.000000 15 C 4.997232 4.317031 5.826260 5.823927 0.000000 16 H 5.711422 4.654608 6.290169 6.283295 1.093630 17 H 5.647420 5.133669 6.681868 6.682620 1.104514 18 C 3.322106 3.752385 4.277760 3.896000 2.244628 19 H 3.417357 4.483313 4.492914 3.758072 3.163172 20 C 2.797813 2.704662 3.892569 4.282277 2.244774 21 H 2.332985 2.634702 3.752285 4.504716 3.162316 22 O 4.020137 3.074784 4.899546 5.404666 1.420548 23 O 4.633967 4.544829 5.405863 4.898500 1.420339 16 17 18 19 20 16 H 0.000000 17 H 1.806796 0.000000 18 C 3.087568 2.866257 0.000000 19 H 4.045728 3.568894 1.081346 0.000000 20 C 3.087937 2.865945 1.383126 2.212185 0.000000 21 H 4.045618 3.566618 2.211995 2.692451 1.081380 22 O 2.062361 2.075160 2.259124 3.257818 1.392645 23 O 2.062356 2.074931 1.392634 2.109534 2.259450 21 22 23 21 H 0.000000 22 O 2.109583 0.000000 23 O 3.257156 2.288248 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816255 0.709548 1.465523 2 6 0 -0.811861 -0.701928 1.468675 3 6 0 -1.100227 -1.365893 0.290662 4 6 0 -2.083463 -0.782691 -0.703095 5 6 0 -2.081200 0.774983 -0.712477 6 6 0 -1.105678 1.366831 0.283848 7 1 0 -0.375709 1.252481 2.297914 8 1 0 -0.367030 -1.238411 2.302996 9 1 0 -0.958464 -2.444534 0.244051 10 1 0 -1.888789 -1.182009 -1.707587 11 1 0 -1.874307 1.161833 -1.719536 12 1 0 -0.969866 2.446107 0.233391 13 1 0 -3.087268 1.139143 -0.462863 14 1 0 -3.087777 -1.140568 -0.437628 15 6 0 2.586759 -0.000644 0.209158 16 1 0 2.850724 -0.001948 1.270453 17 1 0 3.496689 0.000388 -0.416923 18 6 0 0.755608 -0.690830 -0.890336 19 1 0 0.447987 -1.345087 -1.694467 20 6 0 0.755962 0.692295 -0.889490 21 1 0 0.451150 1.347362 -1.694076 22 8 0 1.797513 1.143824 -0.082797 23 8 0 1.798086 -1.144422 -0.086020 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529080 0.9989665 0.9274648 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1334239767 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\transition part 2\reactants endo TS B3LPY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000335 -0.000013 0.000078 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490613643 A.U. after 10 cycles NFock= 10 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 -0.000004595 0.000022707 -0.000050290 2 6 0.000005105 0.000013085 0.000073936 3 6 0.000012814 -0.000019354 -0.000059356 4 6 -0.000030675 -0.000004575 0.000009912 5 6 0.000044192 -0.000008656 -0.000003504 6 6 -0.000015442 -0.000007972 0.000052578 7 1 0.000012020 0.000003490 0.000001227 8 1 0.000015515 0.000004642 -0.000008750 9 1 -0.000030541 -0.000006175 0.000017657 10 1 0.000016816 0.000007692 0.000006252 11 1 -0.000026570 0.000003080 0.000008569 12 1 0.000024495 -0.000005544 -0.000012286 13 1 -0.000000283 -0.000003127 0.000036282 14 1 0.000001406 -0.000005213 -0.000013041 15 6 0.000060097 0.000069216 0.000084272 16 1 0.000021287 0.000000456 0.000000746 17 1 -0.000045770 0.000004799 -0.000040220 18 6 -0.000162309 -0.000025654 -0.000027271 19 1 0.000031337 0.000011733 -0.000033290 20 6 -0.000022383 0.000048262 -0.000126907 21 1 -0.000044443 0.000010855 0.000017118 22 8 0.000060700 -0.000048178 0.000019645 23 8 0.000077227 -0.000065568 0.000046721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162309 RMS 0.000040654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142211 RMS 0.000018749 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 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03862 0.00060 0.00310 0.00343 0.00507 Eigenvalues --- 0.01341 0.01443 0.01493 0.01602 0.02304 Eigenvalues --- 0.02398 0.02528 0.02833 0.03244 0.03516 Eigenvalues --- 0.03630 0.04083 0.04376 0.04646 0.05180 Eigenvalues --- 0.05193 0.05487 0.07186 0.07207 0.07497 Eigenvalues --- 0.07546 0.07941 0.08517 0.09206 0.09483 Eigenvalues --- 0.09571 0.10085 0.10648 0.10987 0.11809 Eigenvalues --- 0.11872 0.12662 0.14559 0.18621 0.18994 Eigenvalues --- 0.23143 0.25495 0.25786 0.25867 0.28666 Eigenvalues --- 0.29293 0.29900 0.30431 0.31521 0.31923 Eigenvalues --- 0.31969 0.32765 0.33998 0.35284 0.35287 Eigenvalues --- 0.35987 0.36081 0.37301 0.38799 0.39098 Eigenvalues --- 0.41525 0.41590 0.43816 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D78 1 -0.56541 -0.55542 0.17641 -0.17367 -0.15928 D82 R22 D11 D5 D71 1 0.15618 0.12382 -0.11909 0.11660 0.11375 RFO step: Lambda0=2.964547677D-09 Lambda=-2.21758320D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00412557 RMS(Int)= 0.00001023 Iteration 2 RMS(Cart)= 0.00001290 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66732 0.00001 0.00000 0.00003 0.00003 2.66735 R2 2.61312 -0.00004 0.00000 -0.00012 -0.00012 2.61300 R3 2.05427 0.00000 0.00000 0.00001 0.00001 2.05429 R4 2.61283 0.00005 0.00000 0.00010 0.00010 2.61293 R5 2.05432 -0.00001 0.00000 -0.00002 -0.00002 2.05429 R6 2.86244 0.00000 0.00000 0.00001 0.00001 2.86245 R7 2.05775 0.00000 0.00000 0.00004 0.00004 2.05779 R8 4.34825 0.00000 0.00000 0.00094 0.00094 4.34919 R9 2.94363 0.00001 0.00000 -0.00002 -0.00002 2.94362 R10 2.07557 0.00000 0.00000 0.00011 0.00011 2.07568 R11 2.07629 -0.00001 0.00000 -0.00004 -0.00004 2.07625 R12 2.86254 -0.00001 0.00000 -0.00005 -0.00005 2.86249 R13 2.07580 -0.00001 0.00000 -0.00013 -0.00013 2.07567 R14 2.07620 0.00001 0.00000 0.00004 0.00004 2.07624 R15 2.05783 0.00000 0.00000 -0.00004 -0.00004 2.05779 R16 4.34942 -0.00002 0.00000 -0.00076 -0.00076 4.34866 R17 2.06666 0.00002 0.00000 -0.00001 -0.00001 2.06665 R18 2.08723 -0.00002 0.00000 -0.00003 -0.00003 2.08720 R19 2.68445 -0.00002 0.00000 -0.00023 -0.00023 2.68421 R20 2.68405 0.00006 0.00000 0.00021 0.00021 2.68426 R21 2.04345 0.00000 0.00000 0.00002 0.00002 2.04347 R22 2.61373 0.00003 0.00000 0.00008 0.00007 2.61380 R23 2.63170 0.00014 0.00000 0.00026 0.00026 2.63196 R24 2.04351 0.00000 0.00000 -0.00001 -0.00001 2.04350 R25 2.63172 0.00007 0.00000 0.00034 0.00034 2.63206 A1 2.06904 0.00001 0.00000 -0.00015 -0.00015 2.06889 A2 2.09032 -0.00001 0.00000 -0.00001 -0.00001 2.09031 A3 2.09643 -0.00001 0.00000 0.00027 0.00027 2.09670 A4 2.06878 -0.00001 0.00000 0.00018 0.00018 2.06896 A5 2.09034 0.00001 0.00000 -0.00003 -0.00003 2.09031 A6 2.09699 0.00001 0.00000 -0.00032 -0.00032 2.09667 A7 2.10534 0.00000 0.00000 0.00109 0.00109 2.10643 A8 2.07716 0.00000 0.00000 -0.00018 -0.00018 2.07698 A9 1.69935 0.00000 0.00000 -0.00072 -0.00071 1.69863 A10 2.02396 0.00000 0.00000 -0.00040 -0.00039 2.02356 A11 1.64471 0.00000 0.00000 -0.00154 -0.00155 1.64317 A12 1.73518 0.00001 0.00000 0.00106 0.00106 1.73624 A13 1.96928 -0.00001 0.00000 -0.00013 -0.00014 1.96914 A14 1.92300 0.00000 0.00000 -0.00049 -0.00048 1.92252 A15 1.88537 0.00001 0.00000 0.00072 0.00072 1.88610 A16 1.93670 0.00001 0.00000 0.00008 0.00009 1.93679 A17 1.90551 0.00000 0.00000 0.00013 0.00013 1.90564 A18 1.83855 0.00000 0.00000 -0.00029 -0.00030 1.83825 A19 1.96891 0.00002 0.00000 0.00022 0.00021 1.96912 A20 1.93688 -0.00001 0.00000 -0.00011 -0.00011 1.93678 A21 1.90577 0.00000 0.00000 -0.00014 -0.00013 1.90564 A22 1.92208 0.00000 0.00000 0.00047 0.00048 1.92256 A23 1.88681 -0.00001 0.00000 -0.00078 -0.00078 1.88603 A24 1.83800 0.00000 0.00000 0.00031 0.00031 1.83830 A25 2.10730 0.00000 0.00000 -0.00103 -0.00103 2.10628 A26 2.07669 0.00000 0.00000 0.00021 0.00021 2.07690 A27 1.69819 0.00001 0.00000 0.00057 0.00058 1.69876 A28 2.02315 0.00001 0.00000 0.00036 0.00037 2.02351 A29 1.64194 -0.00001 0.00000 0.00151 0.00150 1.64344 A30 1.73753 -0.00001 0.00000 -0.00102 -0.00102 1.73651 A31 1.92969 0.00002 0.00000 0.00024 0.00024 1.92992 A32 1.91188 0.00002 0.00000 0.00030 0.00030 1.91218 A33 1.91213 0.00002 0.00000 -0.00004 -0.00004 1.91208 A34 1.91820 -0.00003 0.00000 -0.00026 -0.00025 1.91795 A35 1.91814 -0.00002 0.00000 -0.00014 -0.00014 1.91800 A36 1.87294 -0.00002 0.00000 -0.00011 -0.00011 1.87283 A37 1.54552 0.00001 0.00000 -0.00072 -0.00071 1.54481 A38 1.86844 0.00000 0.00000 -0.00012 -0.00013 1.86832 A39 1.78417 0.00001 0.00000 0.00126 0.00126 1.78543 A40 2.22127 -0.00001 0.00000 0.00001 0.00001 2.22128 A41 2.03239 0.00001 0.00000 0.00013 0.00014 2.03252 A42 1.90198 -0.00002 0.00000 -0.00027 -0.00026 1.90172 A43 1.86834 0.00000 0.00000 0.00013 0.00012 1.86847 A44 1.54457 -0.00001 0.00000 0.00074 0.00075 1.54532 A45 1.78709 0.00000 0.00000 -0.00149 -0.00149 1.78560 A46 2.22087 0.00001 0.00000 0.00018 0.00018 2.22105 A47 1.90156 -0.00002 0.00000 0.00008 0.00008 1.90164 A48 2.03241 0.00001 0.00000 -0.00003 -0.00003 2.03237 A49 1.84768 0.00005 0.00000 -0.00007 -0.00007 1.84761 A50 1.84772 0.00000 0.00000 -0.00014 -0.00015 1.84757 D1 -0.00258 0.00001 0.00000 0.00244 0.00244 -0.00015 D2 2.89158 0.00000 0.00000 0.00163 0.00163 2.89321 D3 -2.89527 0.00000 0.00000 0.00192 0.00192 -2.89335 D4 -0.00110 0.00000 0.00000 0.00111 0.00111 0.00000 D5 0.58008 -0.00001 0.00000 0.00070 0.00070 0.58077 D6 -2.98709 0.00000 0.00000 -0.00042 -0.00042 -2.98751 D7 -1.15095 0.00000 0.00000 -0.00121 -0.00121 -1.15216 D8 -2.81132 -0.00001 0.00000 0.00118 0.00118 -2.81014 D9 -0.09530 0.00000 0.00000 0.00006 0.00006 -0.09524 D10 1.74084 0.00000 0.00000 -0.00073 -0.00073 1.74011 D11 -0.58124 0.00000 0.00000 0.00091 0.00092 -0.58032 D12 2.98755 0.00000 0.00000 -0.00035 -0.00034 2.98721 D13 1.15335 -0.00001 0.00000 -0.00111 -0.00111 1.15224 D14 2.80875 0.00001 0.00000 0.00169 0.00169 2.81044 D15 0.09436 0.00001 0.00000 0.00043 0.00043 0.09478 D16 -1.73984 0.00000 0.00000 -0.00034 -0.00034 -1.74018 D17 0.55736 -0.00001 0.00000 -0.00768 -0.00768 0.54969 D18 2.73263 -0.00001 0.00000 -0.00803 -0.00804 2.72460 D19 -1.55071 -0.00001 0.00000 -0.00825 -0.00825 -1.55896 D20 -2.99903 -0.00001 0.00000 -0.00642 -0.00642 -3.00545 D21 -0.82376 -0.00001 0.00000 -0.00678 -0.00678 -0.83054 D22 1.17608 -0.00001 0.00000 -0.00699 -0.00699 1.16909 D23 -1.20788 0.00000 0.00000 -0.00609 -0.00609 -1.21397 D24 0.96739 0.00000 0.00000 -0.00645 -0.00645 0.96094 D25 2.96722 0.00000 0.00000 -0.00666 -0.00666 2.96057 D26 3.04381 0.00001 0.00000 -0.00380 -0.00380 3.04001 D27 -0.99234 0.00000 0.00000 -0.00409 -0.00409 -0.99642 D28 1.00583 -0.00001 0.00000 -0.00388 -0.00388 1.00195 D29 -1.11625 0.00000 0.00000 -0.00311 -0.00311 -1.11937 D30 1.13078 0.00000 0.00000 -0.00339 -0.00340 1.12739 D31 3.12895 -0.00002 0.00000 -0.00319 -0.00319 3.12576 D32 0.92949 0.00000 0.00000 -0.00369 -0.00369 0.92580 D33 -3.10666 0.00000 0.00000 -0.00397 -0.00397 -3.11063 D34 -1.10850 -0.00001 0.00000 -0.00376 -0.00376 -1.11226 D35 -0.00966 0.00000 0.00000 0.01011 0.01011 0.00045 D36 2.15676 0.00001 0.00000 0.01081 0.01081 2.16758 D37 -2.10796 0.00001 0.00000 0.01105 0.01105 -2.09692 D38 -2.17742 0.00001 0.00000 0.01078 0.01078 -2.16664 D39 -0.01101 0.00001 0.00000 0.01149 0.01149 0.00049 D40 2.00745 0.00001 0.00000 0.01172 0.01172 2.01918 D41 2.08690 0.00000 0.00000 0.01102 0.01102 2.09792 D42 -2.02987 0.00001 0.00000 0.01173 0.01172 -2.01815 D43 -0.01141 0.00001 0.00000 0.01196 0.01196 0.00055 D44 -0.54301 0.00000 0.00000 -0.00747 -0.00747 -0.55048 D45 3.01175 -0.00001 0.00000 -0.00636 -0.00636 3.00539 D46 1.21953 0.00000 0.00000 -0.00605 -0.00605 1.21347 D47 -2.71754 -0.00001 0.00000 -0.00785 -0.00785 -2.72539 D48 0.83722 -0.00001 0.00000 -0.00675 -0.00674 0.83048 D49 -0.95500 0.00000 0.00000 -0.00644 -0.00644 -0.96144 D50 1.56615 0.00000 0.00000 -0.00804 -0.00804 1.55811 D51 -1.16227 -0.00001 0.00000 -0.00693 -0.00693 -1.16920 D52 -2.95450 0.00000 0.00000 -0.00662 -0.00662 -2.96112 D53 1.00047 0.00000 0.00000 -0.00405 -0.00405 0.99643 D54 -3.03648 0.00000 0.00000 -0.00355 -0.00355 -3.04003 D55 -0.99846 0.00001 0.00000 -0.00353 -0.00353 -1.00200 D56 -1.12392 0.00000 0.00000 -0.00339 -0.00338 -1.12730 D57 1.12231 0.00001 0.00000 -0.00289 -0.00289 1.11942 D58 -3.12285 0.00002 0.00000 -0.00287 -0.00287 -3.12572 D59 3.11459 -0.00001 0.00000 -0.00393 -0.00393 3.11066 D60 -0.92237 0.00000 0.00000 -0.00343 -0.00343 -0.92580 D61 1.11565 0.00001 0.00000 -0.00342 -0.00342 1.11223 D62 -2.37164 -0.00002 0.00000 -0.00092 -0.00092 -2.37256 D63 1.78814 -0.00004 0.00000 -0.00124 -0.00124 1.78689 D64 -0.29712 0.00001 0.00000 -0.00087 -0.00087 -0.29799 D65 2.37049 0.00001 0.00000 0.00227 0.00227 2.37275 D66 -1.78917 0.00003 0.00000 0.00244 0.00245 -1.78672 D67 0.29613 -0.00002 0.00000 0.00200 0.00200 0.29812 D68 -0.00475 0.00001 0.00000 0.00475 0.00475 0.00000 D69 -1.77558 0.00002 0.00000 0.00356 0.00356 -1.77202 D70 1.91577 0.00000 0.00000 0.00313 0.00313 1.91890 D71 1.76762 0.00002 0.00000 0.00369 0.00369 1.77131 D72 -0.00321 0.00003 0.00000 0.00250 0.00250 -0.00070 D73 -2.59505 0.00002 0.00000 0.00208 0.00208 -2.59297 D74 -1.92215 0.00000 0.00000 0.00348 0.00348 -1.91867 D75 2.59021 0.00001 0.00000 0.00229 0.00229 2.59250 D76 -0.00163 0.00000 0.00000 0.00186 0.00186 0.00023 D77 -2.15634 0.00002 0.00000 -0.00269 -0.00268 -2.15902 D78 2.47707 -0.00001 0.00000 -0.00255 -0.00255 2.47452 D79 -0.18293 0.00002 0.00000 -0.00234 -0.00234 -0.18527 D80 2.15998 0.00000 0.00000 -0.00109 -0.00110 2.15888 D81 0.18548 0.00000 0.00000 -0.00057 -0.00057 0.18491 D82 -2.47301 -0.00001 0.00000 -0.00102 -0.00102 -2.47403 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.019743 0.001800 NO RMS Displacement 0.004125 0.001200 NO Predicted change in Energy=-1.107283D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.784997 0.706933 1.528901 2 6 0 -0.784806 -0.704568 1.530079 3 6 0 -1.107656 -1.366261 0.359698 4 6 0 -2.115185 -0.779658 -0.607372 5 6 0 -2.115572 0.778036 -0.608495 6 6 0 -1.107877 1.366518 0.357293 7 1 0 -0.318359 1.247374 2.348608 8 1 0 -0.318023 -1.243513 2.350693 9 1 0 -0.970090 -2.445234 0.308027 10 1 0 -1.943112 -1.173433 -1.618221 11 1 0 -1.944185 1.170426 -1.619997 12 1 0 -0.970853 2.445481 0.303942 13 1 0 -3.112953 1.139051 -0.322075 14 1 0 -3.112551 -1.140757 -0.320975 15 6 0 2.578633 0.000477 0.173389 16 1 0 2.874625 0.001379 1.226198 17 1 0 3.469014 0.000009 -0.480171 18 6 0 0.716460 -0.692215 -0.871210 19 1 0 0.387149 -1.347756 -1.665663 20 6 0 0.716195 0.690950 -0.872318 21 1 0 0.387129 1.344898 -1.668206 22 8 0 1.781043 1.144228 -0.097332 23 8 0 1.781234 -1.143918 -0.095302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411501 0.000000 3 C 2.401932 1.382701 0.000000 4 C 2.922844 2.518778 1.514742 0.000000 5 C 2.518720 2.922765 2.559551 1.557694 0.000000 6 C 1.382739 2.401915 2.732780 2.559554 1.514764 7 H 1.087081 2.167404 3.377845 4.009396 3.492093 8 H 2.167405 1.087085 2.145378 3.492148 4.009319 9 H 3.385402 2.134868 1.088934 2.218861 3.541414 10 H 3.844657 3.387227 2.155768 1.098401 2.203978 11 H 3.387344 3.844833 3.324718 2.203969 1.098398 12 H 2.134857 3.385385 3.814603 3.541399 2.218850 13 H 3.005366 3.499954 3.280643 2.181371 1.098698 14 H 3.500501 3.005838 2.129266 1.098705 2.181375 15 C 3.694658 3.694646 3.935912 4.821839 4.821981 16 H 3.739287 3.739269 4.298816 5.373100 5.373208 17 H 4.757386 4.757364 4.849533 5.639799 5.639982 18 C 3.157930 2.831985 2.301493 2.845254 3.201728 19 H 3.975036 3.464092 2.517314 2.775679 3.449668 20 C 2.831905 3.157845 3.012708 3.201500 2.845363 21 H 3.464444 3.975269 3.700967 3.449736 2.776298 22 O 3.069270 3.556697 3.854349 4.375165 3.947023 23 O 3.556575 3.069113 2.932941 3.946769 4.375200 6 7 8 9 10 6 C 0.000000 7 H 2.145429 0.000000 8 H 3.377835 2.490888 0.000000 9 H 3.814559 4.268966 2.458009 0.000000 10 H 3.324398 4.922993 4.289301 2.504931 0.000000 11 H 2.155815 4.289411 4.923198 4.211785 2.343860 12 H 1.088937 2.458020 4.268963 4.890716 4.211477 13 H 2.129229 3.867045 4.542239 4.223268 2.897603 14 H 3.281035 4.542834 3.867526 2.586009 1.746855 15 C 3.935764 3.831304 3.831289 4.311967 5.003410 16 H 4.298711 3.606585 3.606556 4.648740 5.716773 17 H 4.849394 4.888978 4.888945 5.128948 5.653603 18 C 3.012608 3.898728 3.428519 2.703354 2.804090 19 H 3.700640 4.831853 4.079123 2.634768 2.337254 20 C 2.301212 3.428451 3.898660 3.751322 3.332298 21 H 2.517569 4.079462 4.832044 4.484711 3.431401 22 O 2.932909 3.225019 4.012506 4.540625 4.642627 23 O 3.854101 4.012389 3.224855 3.070159 4.023793 11 12 13 14 15 11 H 0.000000 12 H 2.504931 0.000000 13 H 1.746884 2.585972 0.000000 14 H 2.897258 4.223563 2.279808 0.000000 15 C 5.004088 4.312069 5.825460 5.825494 0.000000 16 H 5.717379 4.648859 6.288286 6.288441 1.093626 17 H 5.654361 5.129092 6.681669 6.681592 1.104500 18 C 3.333038 3.751418 4.280127 3.894261 2.244704 19 H 3.431973 4.484658 4.498906 3.754854 3.162664 20 C 2.804736 2.703349 3.894347 4.280003 2.244756 21 H 2.338330 2.635292 3.755664 4.499029 3.162535 22 O 4.024489 3.070376 4.899156 5.405407 1.420425 23 O 4.643235 4.540613 5.405224 4.898986 1.420451 16 17 18 19 20 16 H 0.000000 17 H 1.806930 0.000000 18 C 3.088344 2.865072 0.000000 19 H 4.046055 3.566476 1.081358 0.000000 20 C 3.088381 2.865168 1.383165 2.212236 0.000000 21 H 4.046017 3.566254 2.212123 2.692655 1.081374 22 O 2.062464 2.074861 2.259368 3.257696 1.392826 23 O 2.062419 2.074920 1.392772 2.109752 2.259381 21 22 23 21 H 0.000000 22 O 2.109718 0.000000 23 O 3.257570 2.288147 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814137 0.705781 1.467077 2 6 0 -0.814144 -0.705721 1.467079 3 6 0 -1.103152 -1.366393 0.287313 4 6 0 -2.082278 -0.778844 -0.707946 5 6 0 -2.082451 0.778850 -0.707778 6 6 0 -1.102985 1.366386 0.287189 7 1 0 -0.371293 1.245474 2.300363 8 1 0 -0.371307 -1.245414 2.300374 9 1 0 -0.964278 -2.445342 0.238732 10 1 0 -1.881143 -1.171801 -1.713736 11 1 0 -1.881890 1.172058 -1.713582 12 1 0 -0.964353 2.445374 0.238717 13 1 0 -3.087642 1.139767 -0.449966 14 1 0 -3.087537 -1.140041 -0.450761 15 6 0 2.587137 -0.000020 0.208635 16 1 0 2.852616 -0.000036 1.269549 17 1 0 3.496013 -0.000069 -0.418952 18 6 0 0.755814 -0.691579 -0.889863 19 1 0 0.449496 -1.346413 -1.694038 20 6 0 0.755742 0.691586 -0.889821 21 1 0 0.449864 1.346242 -1.694329 22 8 0 1.797828 1.144069 -0.084041 23 8 0 1.797694 -1.144078 -0.083920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9529790 0.9989095 0.9274003 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1236749949 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\transition part 2\reactants endo TS B3LPY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001004 -0.000005 0.000240 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490614849 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010838 0.000003646 -0.000008547 2 6 -0.000001315 -0.000001696 0.000014107 3 6 0.000010382 -0.000001286 -0.000009998 4 6 -0.000008767 -0.000004630 0.000006757 5 6 0.000010837 0.000000065 0.000005893 6 6 -0.000007685 -0.000000217 0.000018170 7 1 0.000010253 0.000000399 -0.000000568 8 1 0.000008449 0.000000857 -0.000000878 9 1 -0.000006574 -0.000001147 0.000007674 10 1 -0.000005772 -0.000000315 0.000004932 11 1 -0.000003784 0.000000036 0.000006479 12 1 0.000005604 -0.000000714 -0.000001879 13 1 -0.000000952 0.000002809 0.000008542 14 1 0.000000600 -0.000000793 0.000009133 15 6 0.000010397 -0.000003357 0.000001612 16 1 0.000008757 0.000003542 -0.000007840 17 1 -0.000012002 -0.000004689 -0.000018504 18 6 -0.000026650 -0.000005507 -0.000003135 19 1 0.000003517 0.000003522 -0.000010361 20 6 -0.000000141 0.000007107 -0.000038756 21 1 -0.000014445 -0.000000142 0.000001210 22 8 -0.000008065 0.000004556 0.000014413 23 8 0.000016520 -0.000002045 0.000001546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038756 RMS 0.000009246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019170 RMS 0.000003577 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03865 0.00074 0.00256 0.00356 0.00531 Eigenvalues --- 0.01341 0.01444 0.01491 0.01602 0.02304 Eigenvalues --- 0.02401 0.02530 0.02834 0.03243 0.03522 Eigenvalues --- 0.03638 0.04083 0.04376 0.04646 0.05180 Eigenvalues --- 0.05193 0.05487 0.07186 0.07205 0.07498 Eigenvalues --- 0.07545 0.07944 0.08518 0.09206 0.09487 Eigenvalues --- 0.09581 0.10095 0.10648 0.10991 0.11809 Eigenvalues --- 0.11872 0.12665 0.14559 0.18621 0.18992 Eigenvalues --- 0.23150 0.25496 0.25788 0.25868 0.28667 Eigenvalues --- 0.29296 0.29900 0.30431 0.31521 0.31923 Eigenvalues --- 0.31969 0.32767 0.33999 0.35285 0.35287 Eigenvalues --- 0.35988 0.36081 0.37306 0.38799 0.39100 Eigenvalues --- 0.41530 0.41591 0.43816 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D78 1 -0.56341 -0.55732 0.17604 -0.17422 -0.15867 D82 R22 D11 D5 D71 1 0.15662 0.12389 -0.11870 0.11694 0.11327 RFO step: Lambda0=1.707673239D-11 Lambda=-6.84789913D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034964 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66735 0.00000 0.00000 0.00001 0.00001 2.66736 R2 2.61300 -0.00001 0.00000 -0.00004 -0.00004 2.61296 R3 2.05429 0.00000 0.00000 0.00000 0.00000 2.05429 R4 2.61293 0.00001 0.00000 0.00002 0.00002 2.61295 R5 2.05429 0.00000 0.00000 -0.00001 -0.00001 2.05429 R6 2.86245 0.00000 0.00000 0.00000 0.00000 2.86245 R7 2.05779 0.00000 0.00000 0.00000 0.00000 2.05779 R8 4.34919 0.00000 0.00000 -0.00014 -0.00014 4.34905 R9 2.94362 0.00001 0.00000 0.00000 0.00000 2.94362 R10 2.07568 0.00000 0.00000 0.00000 0.00000 2.07567 R11 2.07625 0.00000 0.00000 0.00000 0.00000 2.07625 R12 2.86249 -0.00001 0.00000 -0.00002 -0.00002 2.86246 R13 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 R14 2.07624 0.00000 0.00000 0.00001 0.00001 2.07624 R15 2.05779 0.00000 0.00000 0.00000 0.00000 2.05779 R16 4.34866 -0.00001 0.00000 0.00010 0.00010 4.34876 R17 2.06665 0.00000 0.00000 -0.00002 -0.00002 2.06664 R18 2.08720 0.00000 0.00000 0.00000 0.00000 2.08720 R19 2.68421 0.00001 0.00000 0.00000 0.00000 2.68421 R20 2.68426 0.00000 0.00000 -0.00003 -0.00003 2.68423 R21 2.04347 0.00000 0.00000 0.00002 0.00002 2.04349 R22 2.61380 0.00000 0.00000 0.00003 0.00003 2.61384 R23 2.63196 0.00002 0.00000 0.00013 0.00013 2.63209 R24 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R25 2.63206 0.00001 0.00000 0.00009 0.00009 2.63215 A1 2.06889 0.00000 0.00000 0.00003 0.00003 2.06892 A2 2.09031 0.00000 0.00000 -0.00001 -0.00001 2.09031 A3 2.09670 0.00000 0.00000 -0.00002 -0.00002 2.09668 A4 2.06896 0.00000 0.00000 -0.00002 -0.00002 2.06894 A5 2.09031 0.00000 0.00000 -0.00001 -0.00001 2.09030 A6 2.09667 0.00000 0.00000 0.00000 0.00000 2.09667 A7 2.10643 0.00000 0.00000 -0.00003 -0.00003 2.10640 A8 2.07698 0.00000 0.00000 -0.00003 -0.00003 2.07695 A9 1.69863 0.00000 0.00000 -0.00003 -0.00003 1.69860 A10 2.02356 0.00000 0.00000 -0.00002 -0.00002 2.02354 A11 1.64317 0.00000 0.00000 0.00009 0.00009 1.64326 A12 1.73624 0.00000 0.00000 0.00014 0.00014 1.73638 A13 1.96914 0.00000 0.00000 0.00000 0.00000 1.96913 A14 1.92252 0.00000 0.00000 0.00001 0.00001 1.92253 A15 1.88610 0.00000 0.00000 -0.00002 -0.00002 1.88607 A16 1.93679 0.00000 0.00000 -0.00001 -0.00001 1.93678 A17 1.90564 0.00000 0.00000 0.00001 0.00001 1.90565 A18 1.83825 0.00000 0.00000 0.00001 0.00001 1.83826 A19 1.96912 0.00000 0.00000 0.00001 0.00001 1.96913 A20 1.93678 0.00000 0.00000 0.00000 0.00000 1.93677 A21 1.90564 0.00000 0.00000 0.00002 0.00002 1.90566 A22 1.92256 0.00000 0.00000 -0.00003 -0.00003 1.92254 A23 1.88603 0.00000 0.00000 0.00002 0.00002 1.88605 A24 1.83830 0.00000 0.00000 -0.00002 -0.00002 1.83828 A25 2.10628 0.00000 0.00000 0.00007 0.00007 2.10635 A26 2.07690 0.00000 0.00000 0.00003 0.00003 2.07693 A27 1.69876 0.00000 0.00000 -0.00007 -0.00007 1.69869 A28 2.02351 0.00000 0.00000 0.00001 0.00001 2.02352 A29 1.64344 0.00000 0.00000 -0.00010 -0.00010 1.64334 A30 1.73651 0.00000 0.00000 -0.00009 -0.00009 1.73643 A31 1.92992 0.00000 0.00000 0.00011 0.00011 1.93004 A32 1.91218 0.00000 0.00000 0.00001 0.00001 1.91218 A33 1.91208 0.00000 0.00000 0.00007 0.00007 1.91215 A34 1.91795 0.00000 0.00000 -0.00003 -0.00003 1.91792 A35 1.91800 -0.00001 0.00000 -0.00009 -0.00009 1.91791 A36 1.87283 0.00000 0.00000 -0.00007 -0.00007 1.87275 A37 1.54481 0.00001 0.00000 0.00021 0.00021 1.54502 A38 1.86832 0.00000 0.00000 0.00005 0.00005 1.86837 A39 1.78543 0.00000 0.00000 -0.00009 -0.00009 1.78534 A40 2.22128 0.00000 0.00000 -0.00006 -0.00006 2.22122 A41 2.03252 0.00000 0.00000 0.00003 0.00003 2.03255 A42 1.90172 0.00000 0.00000 -0.00007 -0.00007 1.90164 A43 1.86847 0.00000 0.00000 -0.00005 -0.00005 1.86842 A44 1.54532 0.00000 0.00000 -0.00010 -0.00010 1.54521 A45 1.78560 -0.00001 0.00000 -0.00022 -0.00022 1.78539 A46 2.22105 0.00000 0.00000 0.00010 0.00010 2.22114 A47 1.90164 0.00000 0.00000 -0.00003 -0.00003 1.90162 A48 2.03237 0.00000 0.00000 0.00013 0.00013 2.03250 A49 1.84761 0.00000 0.00000 -0.00016 -0.00016 1.84745 A50 1.84757 0.00000 0.00000 -0.00013 -0.00013 1.84744 D1 -0.00015 0.00000 0.00000 0.00010 0.00010 -0.00004 D2 2.89321 0.00000 0.00000 0.00000 0.00000 2.89320 D3 -2.89335 0.00000 0.00000 0.00010 0.00010 -2.89325 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.58077 0.00000 0.00000 -0.00022 -0.00022 0.58056 D6 -2.98751 0.00000 0.00000 0.00007 0.00007 -2.98744 D7 -1.15216 0.00000 0.00000 -0.00007 -0.00007 -1.15223 D8 -2.81014 0.00000 0.00000 -0.00021 -0.00021 -2.81036 D9 -0.09524 0.00000 0.00000 0.00007 0.00007 -0.09517 D10 1.74011 0.00000 0.00000 -0.00007 -0.00007 1.74004 D11 -0.58032 0.00000 0.00000 -0.00009 -0.00009 -0.58041 D12 2.98721 0.00000 0.00000 0.00012 0.00012 2.98733 D13 1.15224 0.00000 0.00000 -0.00001 -0.00001 1.15223 D14 2.81044 0.00000 0.00000 0.00002 0.00002 2.81046 D15 0.09478 0.00000 0.00000 0.00023 0.00023 0.09502 D16 -1.74018 0.00000 0.00000 0.00010 0.00010 -1.74008 D17 0.54969 0.00000 0.00000 0.00019 0.00019 0.54988 D18 2.72460 0.00000 0.00000 0.00019 0.00019 2.72479 D19 -1.55896 0.00000 0.00000 0.00019 0.00019 -1.55877 D20 -3.00545 0.00000 0.00000 -0.00001 -0.00001 -3.00546 D21 -0.83054 0.00000 0.00000 -0.00002 -0.00002 -0.83056 D22 1.16909 0.00000 0.00000 -0.00001 -0.00001 1.16908 D23 -1.21397 0.00000 0.00000 0.00018 0.00018 -1.21379 D24 0.96094 0.00000 0.00000 0.00018 0.00018 0.96112 D25 2.96057 0.00000 0.00000 0.00018 0.00018 2.96075 D26 3.04001 0.00000 0.00000 -0.00011 -0.00011 3.03990 D27 -0.99642 0.00000 0.00000 -0.00008 -0.00008 -0.99650 D28 1.00195 0.00000 0.00000 -0.00018 -0.00018 1.00177 D29 -1.11937 0.00000 0.00000 -0.00012 -0.00012 -1.11949 D30 1.12739 0.00000 0.00000 -0.00010 -0.00010 1.12729 D31 3.12576 0.00000 0.00000 -0.00020 -0.00020 3.12556 D32 0.92580 0.00000 0.00000 -0.00010 -0.00010 0.92570 D33 -3.11063 0.00000 0.00000 -0.00007 -0.00007 -3.11070 D34 -1.11226 0.00000 0.00000 -0.00018 -0.00018 -1.11243 D35 0.00045 0.00000 0.00000 -0.00029 -0.00029 0.00016 D36 2.16758 0.00000 0.00000 -0.00032 -0.00032 2.16726 D37 -2.09692 0.00000 0.00000 -0.00034 -0.00034 -2.09725 D38 -2.16664 0.00000 0.00000 -0.00029 -0.00029 -2.16693 D39 0.00049 0.00000 0.00000 -0.00032 -0.00032 0.00017 D40 2.01918 0.00000 0.00000 -0.00034 -0.00034 2.01884 D41 2.09792 0.00000 0.00000 -0.00031 -0.00031 2.09760 D42 -2.01815 0.00000 0.00000 -0.00034 -0.00034 -2.01848 D43 0.00055 0.00000 0.00000 -0.00036 -0.00036 0.00019 D44 -0.55048 0.00000 0.00000 0.00032 0.00032 -0.55016 D45 3.00539 0.00000 0.00000 0.00003 0.00003 3.00543 D46 1.21347 0.00000 0.00000 0.00018 0.00018 1.21366 D47 -2.72539 0.00000 0.00000 0.00033 0.00033 -2.72506 D48 0.83048 0.00000 0.00000 0.00005 0.00005 0.83052 D49 -0.96144 0.00000 0.00000 0.00020 0.00020 -0.96124 D50 1.55811 0.00000 0.00000 0.00036 0.00036 1.55847 D51 -1.16920 0.00000 0.00000 0.00008 0.00008 -1.16912 D52 -2.96112 0.00000 0.00000 0.00023 0.00023 -2.96089 D53 0.99643 0.00000 0.00000 -0.00004 -0.00004 0.99638 D54 -3.04003 0.00000 0.00000 0.00001 0.00001 -3.04003 D55 -1.00200 0.00000 0.00000 0.00010 0.00010 -1.00190 D56 -1.12730 0.00000 0.00000 -0.00009 -0.00009 -1.12739 D57 1.11942 0.00000 0.00000 -0.00003 -0.00003 1.11939 D58 -3.12572 0.00000 0.00000 0.00005 0.00005 -3.12567 D59 3.11066 0.00000 0.00000 -0.00006 -0.00006 3.11060 D60 -0.92580 0.00000 0.00000 -0.00001 -0.00001 -0.92581 D61 1.11223 0.00000 0.00000 0.00008 0.00008 1.11232 D62 -2.37256 -0.00001 0.00000 -0.00134 -0.00134 -2.37390 D63 1.78689 -0.00001 0.00000 -0.00146 -0.00146 1.78543 D64 -0.29799 0.00000 0.00000 -0.00129 -0.00129 -0.29928 D65 2.37275 0.00000 0.00000 0.00125 0.00125 2.37400 D66 -1.78672 0.00000 0.00000 0.00137 0.00137 -1.78535 D67 0.29812 0.00000 0.00000 0.00124 0.00124 0.29937 D68 0.00000 0.00000 0.00000 0.00007 0.00007 0.00007 D69 -1.77202 0.00000 0.00000 0.00021 0.00021 -1.77181 D70 1.91890 -0.00001 0.00000 -0.00021 -0.00021 1.91869 D71 1.77131 0.00001 0.00000 0.00037 0.00037 1.77168 D72 -0.00070 0.00001 0.00000 0.00051 0.00051 -0.00019 D73 -2.59297 0.00000 0.00000 0.00009 0.00009 -2.59288 D74 -1.91867 0.00000 0.00000 0.00018 0.00018 -1.91849 D75 2.59250 0.00000 0.00000 0.00032 0.00032 2.59282 D76 0.00023 0.00000 0.00000 -0.00010 -0.00010 0.00013 D77 -2.15902 0.00001 0.00000 -0.00069 -0.00069 -2.15971 D78 2.47452 0.00000 0.00000 -0.00090 -0.00090 2.47363 D79 -0.18527 0.00000 0.00000 -0.00070 -0.00070 -0.18597 D80 2.15888 0.00000 0.00000 0.00069 0.00069 2.15957 D81 0.18491 0.00000 0.00000 0.00085 0.00085 0.18576 D82 -2.47403 0.00000 0.00000 0.00049 0.00049 -2.47354 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002294 0.001800 NO RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-3.422986D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785159 0.706874 1.528945 2 6 0 -0.785001 -0.704633 1.530113 3 6 0 -1.107744 -1.366294 0.359670 4 6 0 -2.115241 -0.779660 -0.607416 5 6 0 -2.115483 0.778036 -0.608635 6 6 0 -1.108007 1.366499 0.357375 7 1 0 -0.318514 1.247290 2.348663 8 1 0 -0.318234 -1.243584 2.350726 9 1 0 -0.970303 -2.445287 0.308056 10 1 0 -1.943227 -1.173506 -1.618247 11 1 0 -1.943761 1.170345 -1.620110 12 1 0 -0.970898 2.445449 0.304013 13 1 0 -3.112918 1.139181 -0.322551 14 1 0 -3.112621 -1.140663 -0.320957 15 6 0 2.578775 0.000542 0.173257 16 1 0 2.875839 0.001505 1.225756 17 1 0 3.468415 0.000063 -0.481311 18 6 0 0.716482 -0.692234 -0.870924 19 1 0 0.387511 -1.347764 -1.665539 20 6 0 0.716230 0.690949 -0.872097 21 1 0 0.387154 1.344943 -1.667938 22 8 0 1.780844 1.144234 -0.096707 23 8 0 1.781121 -1.143838 -0.094650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411507 0.000000 3 C 2.401934 1.382712 0.000000 4 C 2.922831 2.518769 1.514744 0.000000 5 C 2.518744 2.922795 2.559552 1.557697 0.000000 6 C 1.382720 2.401923 2.732793 2.559558 1.514751 7 H 1.087081 2.167404 3.377839 4.009384 3.492121 8 H 2.167401 1.087081 2.145387 3.492144 4.009348 9 H 3.385404 2.134861 1.088935 2.218848 3.541408 10 H 3.844706 3.387255 2.155773 1.098400 2.203975 11 H 3.387287 3.844759 3.324604 2.203967 1.098398 12 H 2.134854 3.385394 3.814605 3.541406 2.218844 13 H 3.005559 3.500172 3.280785 2.181388 1.098701 14 H 3.500372 3.005727 2.129248 1.098703 2.181386 15 C 3.694976 3.695040 3.936167 4.822028 4.822024 16 H 3.740638 3.740724 4.299989 5.374162 5.374131 17 H 4.757479 4.757518 4.849269 5.639246 5.639271 18 C 3.157815 2.831887 2.301417 2.845301 3.201642 19 H 3.975100 3.464187 2.517459 2.775993 3.449790 20 C 2.831859 3.157840 3.012703 3.201559 2.845276 21 H 3.464320 3.975203 3.700908 3.449729 2.776095 22 O 3.068941 3.556461 3.854214 4.375120 3.946838 23 O 3.556260 3.068834 2.932820 3.946796 4.375078 6 7 8 9 10 6 C 0.000000 7 H 2.145399 0.000000 8 H 3.377828 2.490875 0.000000 9 H 3.814591 4.268961 2.458003 0.000000 10 H 3.324499 4.923040 4.289319 2.504926 0.000000 11 H 2.155785 4.289348 4.923102 4.211679 2.343852 12 H 1.088936 2.458003 4.268954 4.890738 4.211573 13 H 2.129235 3.867268 4.542492 4.223372 2.897503 14 H 3.280925 4.542711 3.867439 2.585968 1.746861 15 C 3.936000 3.831587 3.831694 4.312331 5.003636 16 H 4.299805 3.607879 3.608033 4.649921 5.717726 17 H 4.849142 4.889291 4.889356 5.128845 5.652942 18 C 3.012616 3.898552 3.428360 2.703411 2.804311 19 H 3.700807 4.831831 4.079131 2.635013 2.337722 20 C 2.301262 3.428338 3.898604 3.751417 3.332513 21 H 2.517511 4.079288 4.831946 4.484762 3.431578 22 O 2.932754 3.224555 4.012197 4.540628 4.642812 23 O 3.853982 4.011950 3.224454 3.070224 4.024052 11 12 13 14 15 11 H 0.000000 12 H 2.504916 0.000000 13 H 1.746871 2.585956 0.000000 14 H 2.897376 4.223477 2.279844 0.000000 15 C 5.003792 4.312174 5.825606 5.825683 0.000000 16 H 5.717839 4.649716 6.289417 6.289556 1.093618 17 H 5.653147 5.128757 6.681073 6.681093 1.104500 18 C 3.332772 3.751370 4.280081 3.894301 2.244635 19 H 3.431875 4.484738 4.499057 3.755225 3.162394 20 C 2.804442 2.703314 3.894263 4.280030 2.244660 21 H 2.337934 2.635149 3.755384 4.499002 3.162375 22 O 4.024191 3.070149 4.898972 5.405278 1.420425 23 O 4.642975 4.540432 5.405157 4.898973 1.420433 16 17 18 19 20 16 H 0.000000 17 H 1.806994 0.000000 18 C 3.088715 2.864299 0.000000 19 H 4.046218 3.565249 1.081367 0.000000 20 C 3.088726 2.864360 1.383183 2.212229 0.000000 21 H 4.046214 3.565243 2.212188 2.692708 1.081371 22 O 2.062463 2.074837 2.259401 3.257708 1.392874 23 O 2.062447 2.074843 1.392841 2.109840 2.259393 21 22 23 21 H 0.000000 22 O 2.109840 0.000000 23 O 3.257669 2.288073 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814106 0.705629 1.467113 2 6 0 -0.814188 -0.705879 1.466991 3 6 0 -1.103204 -1.366416 0.287138 4 6 0 -2.082363 -0.778728 -0.708009 5 6 0 -2.082342 0.778969 -0.707806 6 6 0 -1.103002 1.366377 0.287340 7 1 0 -0.371170 1.245218 2.300417 8 1 0 -0.371312 -1.245658 2.300205 9 1 0 -0.964492 -2.445385 0.238513 10 1 0 -1.881382 -1.171682 -1.713830 11 1 0 -1.881520 1.172170 -1.713560 12 1 0 -0.964257 2.445352 0.238936 13 1 0 -3.087545 1.140024 -0.450219 14 1 0 -3.087627 -1.139820 -0.450706 15 6 0 2.587352 -0.000046 0.208164 16 1 0 2.853999 -0.000094 1.268777 17 1 0 3.495464 -0.000082 -0.420527 18 6 0 0.755784 -0.691548 -0.889821 19 1 0 0.449726 -1.346297 -1.694176 20 6 0 0.755768 0.691634 -0.889733 21 1 0 0.449831 1.346411 -1.694118 22 8 0 1.797688 1.144030 -0.083607 23 8 0 1.797573 -1.144043 -0.083640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530528 0.9989200 0.9273979 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1261077507 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\transition part 2\reactants endo TS B3LPY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 -0.000006 0.000010 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490614945 A.U. after 7 cycles NFock= 7 Conv=0.68D-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 0.000007715 -0.000000281 -0.000000261 2 6 0.000002863 -0.000001379 0.000001270 3 6 0.000004795 0.000001544 0.000003683 4 6 -0.000004018 -0.000000925 0.000006291 5 6 0.000000117 0.000000182 0.000006043 6 6 -0.000002395 0.000001278 0.000006042 7 1 0.000007792 -0.000000213 0.000000177 8 1 0.000007443 -0.000000142 0.000000356 9 1 -0.000000797 -0.000000216 0.000003912 10 1 -0.000005097 0.000000011 0.000005368 11 1 -0.000005051 0.000000322 0.000005314 12 1 0.000002639 -0.000000111 0.000001162 13 1 -0.000000895 0.000000305 0.000008806 14 1 -0.000000829 -0.000000291 0.000009208 15 6 -0.000004848 -0.000001327 -0.000018596 16 1 0.000003686 0.000000960 -0.000010762 17 1 -0.000000595 -0.000000052 -0.000011358 18 6 -0.000001618 0.000003950 0.000001802 19 1 -0.000003025 0.000001436 -0.000003872 20 6 0.000013597 -0.000002480 -0.000004988 21 1 -0.000006855 -0.000000044 -0.000000840 22 8 -0.000014115 -0.000001905 -0.000004009 23 8 -0.000000509 -0.000000621 -0.000004749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018596 RMS 0.000005171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013256 RMS 0.000001595 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03869 0.00073 0.00207 0.00344 0.00526 Eigenvalues --- 0.01341 0.01444 0.01489 0.01603 0.02303 Eigenvalues --- 0.02405 0.02531 0.02834 0.03242 0.03498 Eigenvalues --- 0.03630 0.04082 0.04376 0.04639 0.05181 Eigenvalues --- 0.05193 0.05487 0.07179 0.07199 0.07497 Eigenvalues --- 0.07542 0.07947 0.08517 0.09206 0.09486 Eigenvalues --- 0.09594 0.10110 0.10649 0.10995 0.11809 Eigenvalues --- 0.11872 0.12668 0.14560 0.18621 0.18988 Eigenvalues --- 0.23155 0.25495 0.25792 0.25868 0.28667 Eigenvalues --- 0.29296 0.29900 0.30431 0.31521 0.31923 Eigenvalues --- 0.31968 0.32768 0.34000 0.35285 0.35287 Eigenvalues --- 0.35988 0.36081 0.37324 0.38799 0.39103 Eigenvalues --- 0.41531 0.41592 0.43816 Eigenvectors required to have negative eigenvalues: R8 R16 D73 D75 D78 1 -0.56315 -0.55707 0.17599 -0.17517 -0.15594 D82 R22 D11 D5 D71 1 0.15479 0.12390 -0.11850 0.11738 0.11235 RFO step: Lambda0=1.253563954D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015278 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66736 0.00000 0.00000 0.00000 0.00000 2.66736 R2 2.61296 0.00000 0.00000 -0.00001 -0.00001 2.61296 R3 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61295 0.00000 0.00000 0.00000 0.00000 2.61295 R5 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86245 0.00000 0.00000 0.00001 0.00001 2.86246 R7 2.05779 0.00000 0.00000 0.00000 0.00000 2.05779 R8 4.34905 0.00000 0.00000 -0.00018 -0.00018 4.34887 R9 2.94362 0.00000 0.00000 0.00000 0.00000 2.94362 R10 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 R11 2.07625 0.00000 0.00000 0.00000 0.00000 2.07625 R12 2.86246 0.00000 0.00000 -0.00001 -0.00001 2.86246 R13 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 R14 2.07624 0.00000 0.00000 0.00000 0.00000 2.07625 R15 2.05779 0.00000 0.00000 0.00000 0.00000 2.05779 R16 4.34876 0.00000 0.00000 0.00009 0.00009 4.34885 R17 2.06664 0.00000 0.00000 -0.00001 -0.00001 2.06663 R18 2.08720 0.00000 0.00000 0.00001 0.00001 2.08721 R19 2.68421 0.00000 0.00000 -0.00001 -0.00001 2.68420 R20 2.68423 0.00000 0.00000 -0.00003 -0.00003 2.68420 R21 2.04349 0.00000 0.00000 0.00001 0.00001 2.04349 R22 2.61384 0.00000 0.00000 0.00001 0.00001 2.61384 R23 2.63209 0.00000 0.00000 0.00003 0.00003 2.63212 R24 2.04350 0.00000 0.00000 0.00000 0.00000 2.04349 R25 2.63215 -0.00001 0.00000 -0.00004 -0.00004 2.63211 A1 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A2 2.09031 0.00000 0.00000 0.00000 0.00000 2.09030 A3 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A4 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A5 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A6 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A7 2.10640 0.00000 0.00000 -0.00002 -0.00002 2.10638 A8 2.07695 0.00000 0.00000 -0.00001 -0.00001 2.07694 A9 1.69860 0.00000 0.00000 0.00003 0.00003 1.69862 A10 2.02354 0.00000 0.00000 -0.00001 -0.00001 2.02353 A11 1.64326 0.00000 0.00000 0.00005 0.00005 1.64331 A12 1.73638 0.00000 0.00000 0.00004 0.00004 1.73642 A13 1.96913 0.00000 0.00000 0.00000 0.00000 1.96913 A14 1.92253 0.00000 0.00000 0.00000 0.00000 1.92253 A15 1.88607 0.00000 0.00000 -0.00001 -0.00001 1.88606 A16 1.93678 0.00000 0.00000 -0.00001 -0.00001 1.93677 A17 1.90565 0.00000 0.00000 0.00001 0.00001 1.90566 A18 1.83826 0.00000 0.00000 0.00001 0.00001 1.83827 A19 1.96913 0.00000 0.00000 0.00000 0.00000 1.96913 A20 1.93677 0.00000 0.00000 0.00000 0.00000 1.93677 A21 1.90566 0.00000 0.00000 0.00000 0.00000 1.90566 A22 1.92254 0.00000 0.00000 -0.00001 -0.00001 1.92253 A23 1.88605 0.00000 0.00000 0.00001 0.00001 1.88606 A24 1.83828 0.00000 0.00000 -0.00001 -0.00001 1.83827 A25 2.10635 0.00000 0.00000 0.00003 0.00003 2.10638 A26 2.07693 0.00000 0.00000 0.00001 0.00001 2.07694 A27 1.69869 0.00000 0.00000 -0.00006 -0.00006 1.69863 A28 2.02352 0.00000 0.00000 0.00001 0.00001 2.02353 A29 1.64334 0.00000 0.00000 -0.00003 -0.00003 1.64331 A30 1.73643 0.00000 0.00000 -0.00002 -0.00002 1.73640 A31 1.93004 0.00000 0.00000 0.00002 0.00002 1.93005 A32 1.91218 0.00000 0.00000 -0.00003 -0.00003 1.91216 A33 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A34 1.91792 0.00000 0.00000 0.00001 0.00001 1.91792 A35 1.91791 0.00000 0.00000 0.00002 0.00002 1.91793 A36 1.87275 0.00000 0.00000 -0.00002 -0.00002 1.87274 A37 1.54502 0.00000 0.00000 0.00012 0.00012 1.54514 A38 1.86837 0.00000 0.00000 0.00003 0.00003 1.86840 A39 1.78534 0.00000 0.00000 -0.00004 -0.00004 1.78530 A40 2.22122 0.00000 0.00000 -0.00005 -0.00005 2.22117 A41 2.03255 0.00000 0.00000 0.00001 0.00001 2.03257 A42 1.90164 0.00000 0.00000 -0.00002 -0.00002 1.90162 A43 1.86842 0.00000 0.00000 -0.00002 -0.00002 1.86839 A44 1.54521 0.00000 0.00000 -0.00006 -0.00006 1.54515 A45 1.78539 0.00000 0.00000 -0.00009 -0.00009 1.78530 A46 2.22114 0.00000 0.00000 0.00003 0.00003 2.22117 A47 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A48 2.03250 0.00000 0.00000 0.00007 0.00007 2.03257 A49 1.84745 0.00000 0.00000 -0.00008 -0.00008 1.84737 A50 1.84744 -0.00001 0.00000 -0.00008 -0.00008 1.84736 D1 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D2 2.89320 0.00000 0.00000 0.00003 0.00003 2.89323 D3 -2.89325 0.00000 0.00000 0.00002 0.00002 -2.89323 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.58056 0.00000 0.00000 -0.00008 -0.00008 0.58048 D6 -2.98744 0.00000 0.00000 0.00005 0.00005 -2.98739 D7 -1.15223 0.00000 0.00000 -0.00001 -0.00001 -1.15224 D8 -2.81036 0.00000 0.00000 -0.00005 -0.00005 -2.81041 D9 -0.09517 0.00000 0.00000 0.00007 0.00007 -0.09509 D10 1.74004 0.00000 0.00000 0.00001 0.00001 1.74005 D11 -0.58041 0.00000 0.00000 -0.00007 -0.00007 -0.58048 D12 2.98733 0.00000 0.00000 0.00007 0.00007 2.98740 D13 1.15223 0.00000 0.00000 0.00001 0.00001 1.15224 D14 2.81046 0.00000 0.00000 -0.00005 -0.00005 2.81041 D15 0.09502 0.00000 0.00000 0.00008 0.00008 0.09510 D16 -1.74008 0.00000 0.00000 0.00002 0.00002 -1.74006 D17 0.54988 0.00000 0.00000 0.00013 0.00013 0.55001 D18 2.72479 0.00000 0.00000 0.00013 0.00013 2.72491 D19 -1.55877 0.00000 0.00000 0.00013 0.00013 -1.55863 D20 -3.00546 0.00000 0.00000 0.00000 0.00000 -3.00546 D21 -0.83056 0.00000 0.00000 0.00000 0.00000 -0.83056 D22 1.16908 0.00000 0.00000 0.00000 0.00000 1.16908 D23 -1.21379 0.00000 0.00000 0.00007 0.00007 -1.21371 D24 0.96112 0.00000 0.00000 0.00007 0.00007 0.96118 D25 2.96075 0.00000 0.00000 0.00007 0.00007 2.96082 D26 3.03990 0.00000 0.00000 0.00005 0.00005 3.03995 D27 -0.99650 0.00000 0.00000 0.00004 0.00004 -0.99646 D28 1.00177 0.00000 0.00000 0.00001 0.00001 1.00178 D29 -1.11949 0.00000 0.00000 0.00004 0.00004 -1.11945 D30 1.12729 0.00000 0.00000 0.00003 0.00003 1.12732 D31 3.12556 0.00000 0.00000 0.00000 0.00000 3.12556 D32 0.92570 0.00000 0.00000 0.00004 0.00004 0.92574 D33 -3.11070 0.00000 0.00000 0.00004 0.00004 -3.11067 D34 -1.11243 0.00000 0.00000 0.00001 0.00001 -1.11243 D35 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D36 2.16726 0.00000 0.00000 -0.00017 -0.00017 2.16709 D37 -2.09725 0.00000 0.00000 -0.00018 -0.00018 -2.09743 D38 -2.16693 0.00000 0.00000 -0.00015 -0.00015 -2.16708 D39 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D40 2.01884 0.00000 0.00000 -0.00017 -0.00017 2.01867 D41 2.09760 0.00000 0.00000 -0.00017 -0.00017 2.09744 D42 -2.01848 0.00000 0.00000 -0.00018 -0.00018 -2.01866 D43 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D44 -0.55016 0.00000 0.00000 0.00014 0.00014 -0.55002 D45 3.00543 0.00000 0.00000 0.00002 0.00002 3.00544 D46 1.21366 0.00000 0.00000 0.00006 0.00006 1.21372 D47 -2.72506 0.00000 0.00000 0.00014 0.00014 -2.72492 D48 0.83052 0.00000 0.00000 0.00002 0.00002 0.83055 D49 -0.96124 0.00000 0.00000 0.00006 0.00006 -0.96118 D50 1.55847 0.00000 0.00000 0.00015 0.00015 1.55863 D51 -1.16912 0.00000 0.00000 0.00003 0.00003 -1.16909 D52 -2.96089 0.00000 0.00000 0.00007 0.00007 -2.96082 D53 0.99638 0.00000 0.00000 0.00005 0.00005 0.99644 D54 -3.04003 0.00000 0.00000 0.00006 0.00006 -3.03997 D55 -1.00190 0.00000 0.00000 0.00010 0.00010 -1.00180 D56 -1.12739 0.00000 0.00000 0.00004 0.00004 -1.12735 D57 1.11939 0.00000 0.00000 0.00004 0.00004 1.11943 D58 -3.12567 0.00000 0.00000 0.00009 0.00009 -3.12558 D59 3.11060 0.00000 0.00000 0.00004 0.00004 3.11064 D60 -0.92581 0.00000 0.00000 0.00004 0.00004 -0.92577 D61 1.11232 0.00000 0.00000 0.00009 0.00009 1.11241 D62 -2.37390 0.00000 0.00000 -0.00059 -0.00059 -2.37449 D63 1.78543 0.00000 0.00000 -0.00060 -0.00060 1.78483 D64 -0.29928 0.00000 0.00000 -0.00062 -0.00062 -0.29990 D65 2.37400 0.00000 0.00000 0.00050 0.00050 2.37450 D66 -1.78535 0.00000 0.00000 0.00053 0.00053 -1.78482 D67 0.29937 0.00000 0.00000 0.00054 0.00054 0.29990 D68 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00001 D69 -1.77181 0.00000 0.00000 0.00003 0.00003 -1.77178 D70 1.91869 0.00000 0.00000 -0.00017 -0.00017 1.91852 D71 1.77168 0.00000 0.00000 0.00010 0.00010 1.77179 D72 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D73 -2.59288 0.00000 0.00000 -0.00001 -0.00001 -2.59289 D74 -1.91849 0.00000 0.00000 -0.00001 -0.00001 -1.91850 D75 2.59282 0.00000 0.00000 0.00007 0.00007 2.59289 D76 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D77 -2.15971 0.00000 0.00000 -0.00026 -0.00026 -2.15996 D78 2.47363 0.00000 0.00000 -0.00038 -0.00038 2.47325 D79 -0.18597 0.00000 0.00000 -0.00025 -0.00025 -0.18622 D80 2.15957 0.00000 0.00000 0.00038 0.00038 2.15995 D81 0.18576 0.00000 0.00000 0.00045 0.00045 0.18621 D82 -2.47354 0.00000 0.00000 0.00029 0.00029 -2.47325 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000927 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-4.513150D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4115 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3827 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3827 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5147 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,18) 2.3014 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0984 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0987 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5148 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0984 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0987 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,20) 2.3013 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,17) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4204 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4204 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0814 -DE/DX = 0.0 ! ! R22 R(18,20) 1.3832 -DE/DX = 0.0 ! ! R23 R(18,23) 1.3928 -DE/DX = 0.0 ! ! R24 R(20,21) 1.0814 -DE/DX = 0.0 ! ! R25 R(20,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5402 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7657 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1311 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5416 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7654 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1305 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6879 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0004 -DE/DX = 0.0 ! ! A9 A(2,3,18) 97.3225 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9403 -DE/DX = 0.0 ! ! A11 A(4,3,18) 94.1518 -DE/DX = 0.0 ! ! A12 A(9,3,18) 99.4871 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.823 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.1526 -DE/DX = 0.0 ! ! A15 A(3,4,14) 108.064 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9693 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.1859 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.3246 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.823 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9688 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.1861 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.1531 -DE/DX = 0.0 ! ! A23 A(6,5,13) 108.0626 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.3258 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6849 -DE/DX = 0.0 ! ! A26 A(1,6,12) 118.9991 -DE/DX = 0.0 ! ! A27 A(1,6,20) 97.3278 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9393 -DE/DX = 0.0 ! ! A29 A(5,6,20) 94.1565 -DE/DX = 0.0 ! ! A30 A(12,6,20) 99.4899 -DE/DX = 0.0 ! ! A31 A(16,15,17) 110.5829 -DE/DX = 0.0 ! ! A32 A(16,15,22) 109.5601 -DE/DX = 0.0 ! ! A33 A(16,15,23) 109.5582 -DE/DX = 0.0 ! ! A34 A(17,15,22) 109.8885 -DE/DX = 0.0 ! ! A35 A(17,15,23) 109.8884 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.3009 -DE/DX = 0.0 ! ! A37 A(3,18,19) 88.5233 -DE/DX = 0.0 ! ! A38 A(3,18,20) 107.0495 -DE/DX = 0.0 ! ! A39 A(3,18,23) 102.2924 -DE/DX = 0.0 ! ! A40 A(19,18,20) 127.2668 -DE/DX = 0.0 ! ! A41 A(19,18,23) 116.4568 -DE/DX = 0.0 ! ! A42 A(20,18,23) 108.9561 -DE/DX = 0.0 ! ! A43 A(6,20,18) 107.0525 -DE/DX = 0.0 ! ! A44 A(6,20,21) 88.5343 -DE/DX = 0.0 ! ! A45 A(6,20,22) 102.2951 -DE/DX = 0.0 ! ! A46 A(18,20,21) 127.262 -DE/DX = 0.0 ! ! A47 A(18,20,22) 108.9547 -DE/DX = 0.0 ! ! A48 A(21,20,22) 116.4537 -DE/DX = 0.0 ! ! A49 A(15,22,20) 105.8511 -DE/DX = 0.0 ! ! A50 A(15,23,18) 105.8508 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0024 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.7684 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.7708 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.2635 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.1676 -DE/DX = 0.0 ! ! D7 D(2,1,6,20) -66.0181 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -161.0216 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.4526 -DE/DX = 0.0 ! ! D10 D(7,1,6,20) 99.6969 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.2551 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.1615 -DE/DX = 0.0 ! ! D13 D(1,2,3,18) 66.0181 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 161.0275 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.4441 -DE/DX = 0.0 ! ! D16 D(8,2,3,18) -99.6993 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 31.5059 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 156.1187 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -89.3107 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.2002 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.5874 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.9832 -DE/DX = 0.0 ! ! D23 D(18,3,4,5) -69.5449 -DE/DX = 0.0 ! ! D24 D(18,3,4,10) 55.0679 -DE/DX = 0.0 ! ! D25 D(18,3,4,14) 169.6385 -DE/DX = 0.0 ! ! D26 D(2,3,18,19) 174.1736 -DE/DX = 0.0 ! ! D27 D(2,3,18,20) -57.0953 -DE/DX = 0.0 ! ! D28 D(2,3,18,23) 57.3971 -DE/DX = 0.0 ! ! D29 D(4,3,18,19) -64.142 -DE/DX = 0.0 ! ! D30 D(4,3,18,20) 64.5891 -DE/DX = 0.0 ! ! D31 D(4,3,18,23) 179.0815 -DE/DX = 0.0 ! ! D32 D(9,3,18,19) 53.0386 -DE/DX = 0.0 ! ! D33 D(9,3,18,20) -178.2302 -DE/DX = 0.0 ! ! D34 D(9,3,18,23) -63.7378 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0093 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 124.1749 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.1637 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -124.1559 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0097 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 115.6711 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.1838 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -115.6506 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0109 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -31.5219 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 172.1982 -DE/DX = 0.0 ! ! D46 D(4,5,6,20) 69.5375 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -156.1346 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 47.5856 -DE/DX = 0.0 ! ! D49 D(11,5,6,20) -55.0751 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 89.294 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -66.9859 -DE/DX = 0.0 ! ! D52 D(13,5,6,20) -169.6466 -DE/DX = 0.0 ! ! D53 D(1,6,20,18) 57.0886 -DE/DX = 0.0 ! ! D54 D(1,6,20,21) -174.1806 -DE/DX = 0.0 ! ! D55 D(1,6,20,22) -57.4046 -DE/DX = 0.0 ! ! D56 D(5,6,20,18) -64.5945 -DE/DX = 0.0 ! ! D57 D(5,6,20,21) 64.1363 -DE/DX = 0.0 ! ! D58 D(5,6,20,22) -179.0877 -DE/DX = 0.0 ! ! D59 D(12,6,20,18) 178.2243 -DE/DX = 0.0 ! ! D60 D(12,6,20,21) -53.0449 -DE/DX = 0.0 ! ! D61 D(12,6,20,22) 63.7311 -DE/DX = 0.0 ! ! D62 D(16,15,22,20) -136.0144 -DE/DX = 0.0 ! ! D63 D(17,15,22,20) 102.2977 -DE/DX = 0.0 ! ! D64 D(23,15,22,20) -17.1478 -DE/DX = 0.0 ! ! D65 D(16,15,23,18) 136.0202 -DE/DX = 0.0 ! ! D66 D(17,15,23,18) -102.2931 -DE/DX = 0.0 ! ! D67 D(22,15,23,18) 17.1524 -DE/DX = 0.0 ! ! D68 D(3,18,20,6) 0.0038 -DE/DX = 0.0 ! ! D69 D(3,18,20,21) -101.5172 -DE/DX = 0.0 ! ! D70 D(3,18,20,22) 109.9328 -DE/DX = 0.0 ! ! D71 D(19,18,20,6) 101.51 -DE/DX = 0.0 ! ! D72 D(19,18,20,21) -0.0111 -DE/DX = 0.0 ! ! D73 D(19,18,20,22) -148.5611 -DE/DX = 0.0 ! ! D74 D(23,18,20,6) -109.9213 -DE/DX = 0.0 ! ! D75 D(23,18,20,21) 148.5576 -DE/DX = 0.0 ! ! D76 D(23,18,20,22) 0.0077 -DE/DX = 0.0 ! ! D77 D(3,18,23,15) -123.7422 -DE/DX = 0.0 ! ! D78 D(19,18,23,15) 141.7283 -DE/DX = 0.0 ! ! D79 D(20,18,23,15) -10.6553 -DE/DX = 0.0 ! ! D80 D(6,20,22,15) 123.7341 -DE/DX = 0.0 ! ! D81 D(18,20,22,15) 10.6433 -DE/DX = 0.0 ! ! D82 D(21,20,22,15) -141.7232 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785159 0.706874 1.528945 2 6 0 -0.785001 -0.704633 1.530113 3 6 0 -1.107744 -1.366294 0.359670 4 6 0 -2.115241 -0.779660 -0.607416 5 6 0 -2.115483 0.778036 -0.608635 6 6 0 -1.108007 1.366499 0.357375 7 1 0 -0.318514 1.247290 2.348663 8 1 0 -0.318234 -1.243584 2.350726 9 1 0 -0.970303 -2.445287 0.308056 10 1 0 -1.943227 -1.173506 -1.618247 11 1 0 -1.943761 1.170345 -1.620110 12 1 0 -0.970898 2.445449 0.304013 13 1 0 -3.112918 1.139181 -0.322551 14 1 0 -3.112621 -1.140663 -0.320957 15 6 0 2.578775 0.000542 0.173257 16 1 0 2.875839 0.001505 1.225756 17 1 0 3.468415 0.000063 -0.481311 18 6 0 0.716482 -0.692234 -0.870924 19 1 0 0.387511 -1.347764 -1.665539 20 6 0 0.716230 0.690949 -0.872097 21 1 0 0.387154 1.344943 -1.667938 22 8 0 1.780844 1.144234 -0.096707 23 8 0 1.781121 -1.143838 -0.094650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411507 0.000000 3 C 2.401934 1.382712 0.000000 4 C 2.922831 2.518769 1.514744 0.000000 5 C 2.518744 2.922795 2.559552 1.557697 0.000000 6 C 1.382720 2.401923 2.732793 2.559558 1.514751 7 H 1.087081 2.167404 3.377839 4.009384 3.492121 8 H 2.167401 1.087081 2.145387 3.492144 4.009348 9 H 3.385404 2.134861 1.088935 2.218848 3.541408 10 H 3.844706 3.387255 2.155773 1.098400 2.203975 11 H 3.387287 3.844759 3.324604 2.203967 1.098398 12 H 2.134854 3.385394 3.814605 3.541406 2.218844 13 H 3.005559 3.500172 3.280785 2.181388 1.098701 14 H 3.500372 3.005727 2.129248 1.098703 2.181386 15 C 3.694976 3.695040 3.936167 4.822028 4.822024 16 H 3.740638 3.740724 4.299989 5.374162 5.374131 17 H 4.757479 4.757518 4.849269 5.639246 5.639271 18 C 3.157815 2.831887 2.301417 2.845301 3.201642 19 H 3.975100 3.464187 2.517459 2.775993 3.449790 20 C 2.831859 3.157840 3.012703 3.201559 2.845276 21 H 3.464320 3.975203 3.700908 3.449729 2.776095 22 O 3.068941 3.556461 3.854214 4.375120 3.946838 23 O 3.556260 3.068834 2.932820 3.946796 4.375078 6 7 8 9 10 6 C 0.000000 7 H 2.145399 0.000000 8 H 3.377828 2.490875 0.000000 9 H 3.814591 4.268961 2.458003 0.000000 10 H 3.324499 4.923040 4.289319 2.504926 0.000000 11 H 2.155785 4.289348 4.923102 4.211679 2.343852 12 H 1.088936 2.458003 4.268954 4.890738 4.211573 13 H 2.129235 3.867268 4.542492 4.223372 2.897503 14 H 3.280925 4.542711 3.867439 2.585968 1.746861 15 C 3.936000 3.831587 3.831694 4.312331 5.003636 16 H 4.299805 3.607879 3.608033 4.649921 5.717726 17 H 4.849142 4.889291 4.889356 5.128845 5.652942 18 C 3.012616 3.898552 3.428360 2.703411 2.804311 19 H 3.700807 4.831831 4.079131 2.635013 2.337722 20 C 2.301262 3.428338 3.898604 3.751417 3.332513 21 H 2.517511 4.079288 4.831946 4.484762 3.431578 22 O 2.932754 3.224555 4.012197 4.540628 4.642812 23 O 3.853982 4.011950 3.224454 3.070224 4.024052 11 12 13 14 15 11 H 0.000000 12 H 2.504916 0.000000 13 H 1.746871 2.585956 0.000000 14 H 2.897376 4.223477 2.279844 0.000000 15 C 5.003792 4.312174 5.825606 5.825683 0.000000 16 H 5.717839 4.649716 6.289417 6.289556 1.093618 17 H 5.653147 5.128757 6.681073 6.681093 1.104500 18 C 3.332772 3.751370 4.280081 3.894301 2.244635 19 H 3.431875 4.484738 4.499057 3.755225 3.162394 20 C 2.804442 2.703314 3.894263 4.280030 2.244660 21 H 2.337934 2.635149 3.755384 4.499002 3.162375 22 O 4.024191 3.070149 4.898972 5.405278 1.420425 23 O 4.642975 4.540432 5.405157 4.898973 1.420433 16 17 18 19 20 16 H 0.000000 17 H 1.806994 0.000000 18 C 3.088715 2.864299 0.000000 19 H 4.046218 3.565249 1.081367 0.000000 20 C 3.088726 2.864360 1.383183 2.212229 0.000000 21 H 4.046214 3.565243 2.212188 2.692708 1.081371 22 O 2.062463 2.074837 2.259401 3.257708 1.392874 23 O 2.062447 2.074843 1.392841 2.109840 2.259393 21 22 23 21 H 0.000000 22 O 2.109840 0.000000 23 O 3.257669 2.288073 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814106 0.705629 1.467113 2 6 0 -0.814188 -0.705879 1.466991 3 6 0 -1.103204 -1.366416 0.287138 4 6 0 -2.082363 -0.778728 -0.708009 5 6 0 -2.082342 0.778969 -0.707806 6 6 0 -1.103002 1.366377 0.287340 7 1 0 -0.371170 1.245218 2.300417 8 1 0 -0.371312 -1.245658 2.300205 9 1 0 -0.964492 -2.445385 0.238513 10 1 0 -1.881382 -1.171682 -1.713830 11 1 0 -1.881520 1.172170 -1.713560 12 1 0 -0.964257 2.445352 0.238936 13 1 0 -3.087545 1.140024 -0.450219 14 1 0 -3.087627 -1.139820 -0.450706 15 6 0 2.587352 -0.000046 0.208164 16 1 0 2.853999 -0.000094 1.268777 17 1 0 3.495464 -0.000082 -0.420527 18 6 0 0.755784 -0.691548 -0.889821 19 1 0 0.449726 -1.346297 -1.694176 20 6 0 0.755768 0.691634 -0.889733 21 1 0 0.449831 1.346411 -1.694118 22 8 0 1.797688 1.144030 -0.083607 23 8 0 1.797573 -1.144043 -0.083640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530528 0.9989200 0.9273979 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16816 -10.28602 -10.23736 -10.23675 Alpha occ. eigenvalues -- -10.18583 -10.18565 -10.18501 -10.18499 -10.16920 Alpha occ. eigenvalues -- -10.16871 -1.10215 -1.00643 -0.83058 -0.76116 Alpha occ. eigenvalues -- -0.73600 -0.72996 -0.64146 -0.60792 -0.60676 Alpha occ. eigenvalues -- -0.58529 -0.52886 -0.50066 -0.49470 -0.47086 Alpha occ. eigenvalues -- -0.45313 -0.45145 -0.43982 -0.40849 -0.39750 Alpha occ. eigenvalues -- -0.38851 -0.37958 -0.36266 -0.35120 -0.34587 Alpha occ. eigenvalues -- -0.32859 -0.32255 -0.31726 -0.27470 -0.19650 Alpha occ. eigenvalues -- -0.19045 Alpha virt. eigenvalues -- -0.00466 0.01551 0.08096 0.10932 0.11264 Alpha virt. eigenvalues -- 0.11963 0.13057 0.13380 0.14564 0.15451 Alpha virt. eigenvalues -- 0.16963 0.17169 0.17515 0.18014 0.19724 Alpha virt. eigenvalues -- 0.20297 0.21254 0.24288 0.24316 0.24792 Alpha virt. eigenvalues -- 0.30571 0.31747 0.32876 0.37594 0.43551 Alpha virt. eigenvalues -- 0.47073 0.48279 0.48728 0.50570 0.53034 Alpha virt. eigenvalues -- 0.53411 0.54685 0.57022 0.57360 0.58246 Alpha virt. eigenvalues -- 0.58295 0.60596 0.62650 0.64671 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69186 0.72540 0.73820 0.74717 Alpha virt. eigenvalues -- 0.76305 0.80488 0.81308 0.82469 0.83564 Alpha virt. eigenvalues -- 0.84781 0.84916 0.85899 0.86663 0.88218 Alpha virt. eigenvalues -- 0.88805 0.89111 0.89725 0.90405 0.91950 Alpha virt. eigenvalues -- 0.95051 0.96224 0.97338 0.98573 1.01138 Alpha virt. eigenvalues -- 1.05337 1.07591 1.12053 1.12963 1.14039 Alpha virt. eigenvalues -- 1.14799 1.19964 1.20285 1.25154 1.28985 Alpha virt. eigenvalues -- 1.31437 1.32922 1.40001 1.41504 1.44138 Alpha virt. eigenvalues -- 1.46301 1.48677 1.53309 1.56350 1.58429 Alpha virt. eigenvalues -- 1.62895 1.64389 1.68005 1.73234 1.74719 Alpha virt. eigenvalues -- 1.75976 1.79198 1.85804 1.87101 1.89384 Alpha virt. eigenvalues -- 1.89857 1.94414 1.96131 1.96320 1.98905 Alpha virt. eigenvalues -- 2.01300 2.01541 2.02316 2.05920 2.07774 Alpha virt. eigenvalues -- 2.09868 2.11358 2.18148 2.18400 2.23770 Alpha virt. eigenvalues -- 2.26172 2.27793 2.27924 2.31619 2.31861 Alpha virt. eigenvalues -- 2.37236 2.41460 2.44857 2.45985 2.46413 Alpha virt. eigenvalues -- 2.48229 2.51065 2.55073 2.59081 2.63377 Alpha virt. eigenvalues -- 2.64870 2.67401 2.69187 2.70140 2.75474 Alpha virt. eigenvalues -- 2.76792 2.80336 2.88879 2.89669 2.94340 Alpha virt. eigenvalues -- 3.13281 3.13766 4.01221 4.12431 4.12767 Alpha virt. eigenvalues -- 4.22312 4.28827 4.36074 4.37973 4.44859 Alpha virt. eigenvalues -- 4.50901 4.60317 4.87066 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863773 0.513817 -0.040475 -0.030105 -0.024778 0.567643 2 C 0.513817 4.863708 0.567671 -0.024779 -0.030103 -0.040473 3 C -0.040475 0.567671 4.996732 0.371252 -0.035062 -0.023142 4 C -0.030105 -0.024779 0.371252 5.075103 0.329130 -0.035058 5 C -0.024778 -0.030103 -0.035062 0.329130 5.075122 0.371233 6 C 0.567643 -0.040473 -0.023142 -0.035058 0.371233 4.996758 7 H 0.366952 -0.050066 0.005864 -0.000116 0.005620 -0.049082 8 H -0.050068 0.366952 -0.049082 0.005620 -0.000116 0.005864 9 H 0.007056 -0.038386 0.361724 -0.053204 0.005214 0.000197 10 H 0.000899 0.003484 -0.037737 0.356895 -0.028734 0.001629 11 H 0.003486 0.000899 0.001631 -0.028735 0.356897 -0.037733 12 H -0.038388 0.007056 0.000197 0.005214 -0.053203 0.361724 13 H -0.005796 0.001827 0.002203 -0.035144 0.368634 -0.034276 14 H 0.001826 -0.005793 -0.034277 0.368635 -0.035147 0.002206 15 C 0.002100 0.002099 0.001059 0.000003 0.000003 0.001059 16 H -0.000031 -0.000031 0.000224 -0.000003 -0.000003 0.000225 17 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 18 C -0.027119 -0.014248 0.108522 -0.016323 -0.008679 -0.005091 19 H 0.001156 -0.000244 -0.025391 -0.002077 0.000176 0.001566 20 C -0.014258 -0.027108 -0.005092 -0.008675 -0.016337 0.108539 21 H -0.000242 0.001156 0.001566 0.000175 -0.002074 -0.025393 22 O 0.001635 0.002485 -0.000065 0.000172 0.000366 -0.020414 23 O 0.002489 0.001636 -0.020412 0.000366 0.000172 -0.000066 7 8 9 10 11 12 1 C 0.366952 -0.050068 0.007056 0.000899 0.003486 -0.038388 2 C -0.050066 0.366952 -0.038386 0.003484 0.000899 0.007056 3 C 0.005864 -0.049082 0.361724 -0.037737 0.001631 0.000197 4 C -0.000116 0.005620 -0.053204 0.356895 -0.028735 0.005214 5 C 0.005620 -0.000116 0.005214 -0.028734 0.356897 -0.053203 6 C -0.049082 0.005864 0.000197 0.001629 -0.037733 0.361724 7 H 0.612041 -0.007052 -0.000146 0.000016 -0.000185 -0.007912 8 H -0.007052 0.612044 -0.007912 -0.000185 0.000016 -0.000146 9 H -0.000146 -0.007912 0.610170 -0.001210 -0.000165 -0.000003 10 H 0.000016 -0.000185 -0.001210 0.625283 -0.011481 -0.000165 11 H -0.000185 0.000016 -0.000165 -0.011481 0.625272 -0.001211 12 H -0.007912 -0.000146 -0.000003 -0.000165 -0.001211 0.610169 13 H -0.000064 -0.000002 -0.000109 0.004708 -0.043445 -0.000542 14 H -0.000002 -0.000064 -0.000543 -0.043449 0.004708 -0.000109 15 C 0.000109 0.000109 -0.000073 -0.000011 -0.000011 -0.000074 16 H 0.000088 0.000088 0.000003 -0.000001 -0.000001 0.000003 17 H 0.000002 0.000002 0.000000 0.000001 0.000001 0.000000 18 C 0.000247 0.000048 -0.008910 -0.005305 0.000461 0.000944 19 H 0.000012 -0.000105 0.000008 0.007938 -0.000512 -0.000045 20 C 0.000048 0.000247 0.000944 0.000460 -0.005301 -0.008911 21 H -0.000105 0.000012 -0.000045 -0.000512 0.007934 0.000008 22 O 0.000452 -0.000013 -0.000013 -0.000004 0.000143 0.000693 23 O -0.000013 0.000451 0.000693 0.000143 -0.000004 -0.000014 13 14 15 16 17 18 1 C -0.005796 0.001826 0.002100 -0.000031 0.000173 -0.027119 2 C 0.001827 -0.005793 0.002099 -0.000031 0.000173 -0.014248 3 C 0.002203 -0.034277 0.001059 0.000224 -0.000104 0.108522 4 C -0.035144 0.368635 0.000003 -0.000003 0.000003 -0.016323 5 C 0.368634 -0.035147 0.000003 -0.000003 0.000003 -0.008679 6 C -0.034276 0.002206 0.001059 0.000225 -0.000104 -0.005091 7 H -0.000064 -0.000002 0.000109 0.000088 0.000002 0.000247 8 H -0.000002 -0.000064 0.000109 0.000088 0.000002 0.000048 9 H -0.000109 -0.000543 -0.000073 0.000003 0.000000 -0.008910 10 H 0.004708 -0.043449 -0.000011 -0.000001 0.000001 -0.005305 11 H -0.043445 0.004708 -0.000011 -0.000001 0.000001 0.000461 12 H -0.000542 -0.000109 -0.000074 0.000003 0.000000 0.000944 13 H 0.601423 -0.010672 0.000000 0.000000 0.000000 0.000388 14 H -0.010672 0.601430 0.000000 0.000000 0.000000 0.002106 15 C 0.000000 0.000000 4.653052 0.370053 0.344963 -0.062494 16 H 0.000000 0.000000 0.370053 0.603344 -0.067724 0.005080 17 H 0.000000 0.000000 0.344963 -0.067724 0.685956 0.005055 18 C 0.000388 0.002106 -0.062494 0.005080 0.005055 4.925476 19 H 0.000014 -0.000275 0.005511 -0.000316 0.000716 0.363437 20 C 0.002106 0.000389 -0.062500 0.005077 0.005058 0.511616 21 H -0.000275 0.000014 0.005511 -0.000316 0.000717 -0.045537 22 O -0.000024 -0.000001 0.265699 -0.034130 -0.050453 -0.040863 23 O -0.000001 -0.000024 0.265692 -0.034131 -0.050448 0.232700 19 20 21 22 23 1 C 0.001156 -0.014258 -0.000242 0.001635 0.002489 2 C -0.000244 -0.027108 0.001156 0.002485 0.001636 3 C -0.025391 -0.005092 0.001566 -0.000065 -0.020412 4 C -0.002077 -0.008675 0.000175 0.000172 0.000366 5 C 0.000176 -0.016337 -0.002074 0.000366 0.000172 6 C 0.001566 0.108539 -0.025393 -0.020414 -0.000066 7 H 0.000012 0.000048 -0.000105 0.000452 -0.000013 8 H -0.000105 0.000247 0.000012 -0.000013 0.000451 9 H 0.000008 0.000944 -0.000045 -0.000013 0.000693 10 H 0.007938 0.000460 -0.000512 -0.000004 0.000143 11 H -0.000512 -0.005301 0.007934 0.000143 -0.000004 12 H -0.000045 -0.008911 0.000008 0.000693 -0.000014 13 H 0.000014 0.002106 -0.000275 -0.000024 -0.000001 14 H -0.000275 0.000389 0.000014 -0.000001 -0.000024 15 C 0.005511 -0.062500 0.005511 0.265699 0.265692 16 H -0.000316 0.005077 -0.000316 -0.034130 -0.034131 17 H 0.000716 0.005058 0.000717 -0.050453 -0.050448 18 C 0.363437 0.511616 -0.045537 -0.040863 0.232700 19 H 0.566840 -0.045540 -0.000241 0.002097 -0.034855 20 C -0.045540 4.925479 0.363432 0.232704 -0.040865 21 H -0.000241 0.363432 0.566855 -0.034859 0.002097 22 O 0.002097 0.232704 -0.034859 8.198830 -0.045988 23 O -0.034855 -0.040865 0.002097 -0.045988 8.198812 Mulliken charges: 1 1 C -0.101744 2 C -0.101731 3 C -0.147810 4 C -0.278348 5 C -0.278337 6 C -0.147811 7 H 0.123294 8 H 0.123294 9 H 0.124712 10 H 0.127337 11 H 0.127339 12 H 0.124714 13 H 0.149044 14 H 0.149041 15 C 0.208141 16 H 0.152501 17 H 0.126012 18 C 0.078491 19 H 0.160128 20 C 0.078489 21 H 0.160121 22 O -0.478447 23 O -0.478428 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021550 2 C 0.021563 3 C -0.023098 4 C -0.001970 5 C -0.001954 6 C -0.023098 15 C 0.486653 18 C 0.238619 20 C 0.238610 22 O -0.478447 23 O -0.478428 Electronic spatial extent (au): = 1485.2806 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1295 Y= -0.0001 Z= -1.0831 Tot= 1.0909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5656 YY= -66.3016 ZZ= -62.1452 XY= -0.0007 XZ= 2.8296 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4385 YY= -2.2974 ZZ= 1.8589 XY= -0.0007 XZ= 2.8296 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7552 YYY= -0.0002 ZZZ= -0.8974 XYY= -4.0821 XXY= -0.0013 XXZ= 0.4442 XZZ= 11.0186 YZZ= -0.0005 YYZ= -2.8073 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9267 YYYY= -453.5196 ZZZZ= -374.9637 XXXY= -0.0061 XXXZ= 18.8707 YYYX= 0.0000 YYYZ= 0.0003 ZZZX= 10.3760 ZZZY= -0.0011 XXYY= -281.2267 XXZZ= -255.2746 YYZZ= -134.5210 XXYZ= 0.0010 YYXZ= 1.1922 ZZXY= -0.0002 N-N= 6.491261077507D+02 E-N=-2.463358966783D+03 KE= 4.958694542854D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RB3LYP|6-31G(d)|C9H12O2|MHB314|06-M ar-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity||Title Card Required||0,1|C,-0.7851591498,0.7068735151,1.52894501 42|C,-0.7850011922,-0.704633109,1.5301127118|C,-1.1077436145,-1.366293 8874,0.359670271|C,-2.1152414492,-0.779659842,-0.6074164185|C,-2.11548 31454,0.7780361983,-0.6086345785|C,-1.1080068042,1.3664985498,0.357374 512|H,-0.3185141277,1.2472904442,2.3486629076|H,-0.3182336755,-1.24358 40951,2.3507257645|H,-0.9703026245,-2.4452866751,0.3080564208|H,-1.943 2265786,-1.1735059873,-1.6182469753|H,-1.9437607007,1.1703447735,-1.62 01102998|H,-0.9708978553,2.4454491291,0.3040134774|H,-3.1129176514,1.1 39180514,-0.3225511052|H,-3.1126207233,-1.1406625253,-0.3209571245|C,2 .578774942,0.0005420434,0.1732571145|H,2.8758387259,0.0015047457,1.225 7557255|H,3.4684153094,0.000062521,-0.4813109443|C,0.7164817232,-0.692 2335021,-0.8709240743|H,0.3875114087,-1.3477637261,-1.6655386159|C,0.7 162303115,0.6909488166,-0.8720965014|H,0.3871540165,1.3449432732,-1.66 79383384|O,1.780843563,1.144234374,-0.0967067361|O,1.7811212923,-1.143 8375484,-0.0946502069||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4906 149|RMSD=6.797e-009|RMSF=5.171e-006|Dipole=-0.0632003,-0.0004388,-0.42 44989|Quadrupole=0.4479632,-1.7080911,1.2601279,0.0018134,2.1306475,0. 0030836|PG=C01 [X(C9H12O2)]||@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 12 minutes 43.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 06 16:46:07 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\transition part 2\reactants endo TS B3LPY.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7851591498,0.7068735151,1.5289450142 C,0,-0.7850011922,-0.704633109,1.5301127118 C,0,-1.1077436145,-1.3662938874,0.359670271 C,0,-2.1152414492,-0.779659842,-0.6074164185 C,0,-2.1154831454,0.7780361983,-0.6086345785 C,0,-1.1080068042,1.3664985498,0.357374512 H,0,-0.3185141277,1.2472904442,2.3486629076 H,0,-0.3182336755,-1.2435840951,2.3507257645 H,0,-0.9703026245,-2.4452866751,0.3080564208 H,0,-1.9432265786,-1.1735059873,-1.6182469753 H,0,-1.9437607007,1.1703447735,-1.6201102998 H,0,-0.9708978553,2.4454491291,0.3040134774 H,0,-3.1129176514,1.139180514,-0.3225511052 H,0,-3.1126207233,-1.1406625253,-0.3209571245 C,0,2.578774942,0.0005420434,0.1732571145 H,0,2.8758387259,0.0015047457,1.2257557255 H,0,3.4684153094,0.000062521,-0.4813109443 C,0,0.7164817232,-0.6922335021,-0.8709240743 H,0,0.3875114087,-1.3477637261,-1.6655386159 C,0,0.7162303115,0.6909488166,-0.8720965014 H,0,0.3871540165,1.3449432732,-1.6679383384 O,0,1.780843563,1.144234374,-0.0967067361 O,0,1.7811212923,-1.1438375484,-0.0946502069 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4115 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3827 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3827 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5147 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0889 calculate D2E/DX2 analytically ! ! R8 R(3,18) 2.3014 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5577 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0984 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0987 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5148 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0984 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0987 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0889 calculate D2E/DX2 analytically ! ! R16 R(6,20) 2.3013 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0936 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.1045 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4204 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4204 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.0814 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.3832 calculate D2E/DX2 analytically ! ! R23 R(18,23) 1.3928 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(20,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5402 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7657 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1311 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5416 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7654 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1305 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.6879 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.0004 calculate D2E/DX2 analytically ! ! A9 A(2,3,18) 97.3225 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.9403 calculate D2E/DX2 analytically ! ! A11 A(4,3,18) 94.1518 calculate D2E/DX2 analytically ! ! A12 A(9,3,18) 99.4871 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.823 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 110.1526 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 108.064 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 110.9693 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.1859 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.3246 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.823 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.9688 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.1861 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 110.1531 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 108.0626 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.3258 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.6849 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 118.9991 calculate D2E/DX2 analytically ! ! A27 A(1,6,20) 97.3278 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.9393 calculate D2E/DX2 analytically ! ! A29 A(5,6,20) 94.1565 calculate D2E/DX2 analytically ! ! A30 A(12,6,20) 99.4899 calculate D2E/DX2 analytically ! ! A31 A(16,15,17) 110.5829 calculate D2E/DX2 analytically ! ! A32 A(16,15,22) 109.5601 calculate D2E/DX2 analytically ! ! A33 A(16,15,23) 109.5582 calculate D2E/DX2 analytically ! ! A34 A(17,15,22) 109.8885 calculate D2E/DX2 analytically ! ! A35 A(17,15,23) 109.8884 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 107.3009 calculate D2E/DX2 analytically ! ! A37 A(3,18,19) 88.5233 calculate D2E/DX2 analytically ! ! A38 A(3,18,20) 107.0495 calculate D2E/DX2 analytically ! ! A39 A(3,18,23) 102.2924 calculate D2E/DX2 analytically ! ! A40 A(19,18,20) 127.2668 calculate D2E/DX2 analytically ! ! A41 A(19,18,23) 116.4568 calculate D2E/DX2 analytically ! ! A42 A(20,18,23) 108.9561 calculate D2E/DX2 analytically ! ! A43 A(6,20,18) 107.0525 calculate D2E/DX2 analytically ! ! A44 A(6,20,21) 88.5343 calculate D2E/DX2 analytically ! ! A45 A(6,20,22) 102.2951 calculate D2E/DX2 analytically ! ! A46 A(18,20,21) 127.262 calculate D2E/DX2 analytically ! ! A47 A(18,20,22) 108.9547 calculate D2E/DX2 analytically ! ! A48 A(21,20,22) 116.4537 calculate D2E/DX2 analytically ! ! A49 A(15,22,20) 105.8511 calculate D2E/DX2 analytically ! ! A50 A(15,23,18) 105.8508 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0024 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 165.7684 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -165.7708 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 33.2635 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -171.1676 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,20) -66.0181 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -161.0216 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -5.4526 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,20) 99.6969 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -33.2551 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 171.1615 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,18) 66.0181 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 161.0275 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 5.4441 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,18) -99.6993 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 31.5059 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 156.1187 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -89.3107 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -172.2002 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -47.5874 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 66.9832 calculate D2E/DX2 analytically ! ! D23 D(18,3,4,5) -69.5449 calculate D2E/DX2 analytically ! ! D24 D(18,3,4,10) 55.0679 calculate D2E/DX2 analytically ! ! D25 D(18,3,4,14) 169.6385 calculate D2E/DX2 analytically ! ! D26 D(2,3,18,19) 174.1736 calculate D2E/DX2 analytically ! ! D27 D(2,3,18,20) -57.0953 calculate D2E/DX2 analytically ! ! D28 D(2,3,18,23) 57.3971 calculate D2E/DX2 analytically ! ! D29 D(4,3,18,19) -64.142 calculate D2E/DX2 analytically ! ! D30 D(4,3,18,20) 64.5891 calculate D2E/DX2 analytically ! ! D31 D(4,3,18,23) 179.0815 calculate D2E/DX2 analytically ! ! D32 D(9,3,18,19) 53.0386 calculate D2E/DX2 analytically ! ! D33 D(9,3,18,20) -178.2302 calculate D2E/DX2 analytically ! ! D34 D(9,3,18,23) -63.7378 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0093 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 124.1749 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -120.1637 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -124.1559 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0097 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 115.6711 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 120.1838 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -115.6506 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0109 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -31.5219 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) 172.1982 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,20) 69.5375 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -156.1346 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 47.5856 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,20) -55.0751 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 89.294 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,12) -66.9859 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,20) -169.6466 calculate D2E/DX2 analytically ! ! D53 D(1,6,20,18) 57.0886 calculate D2E/DX2 analytically ! ! D54 D(1,6,20,21) -174.1806 calculate D2E/DX2 analytically ! ! D55 D(1,6,20,22) -57.4046 calculate D2E/DX2 analytically ! ! D56 D(5,6,20,18) -64.5945 calculate D2E/DX2 analytically ! ! D57 D(5,6,20,21) 64.1363 calculate D2E/DX2 analytically ! ! D58 D(5,6,20,22) -179.0877 calculate D2E/DX2 analytically ! ! D59 D(12,6,20,18) 178.2243 calculate D2E/DX2 analytically ! ! D60 D(12,6,20,21) -53.0449 calculate D2E/DX2 analytically ! ! D61 D(12,6,20,22) 63.7311 calculate D2E/DX2 analytically ! ! D62 D(16,15,22,20) -136.0144 calculate D2E/DX2 analytically ! ! D63 D(17,15,22,20) 102.2977 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,20) -17.1478 calculate D2E/DX2 analytically ! ! D65 D(16,15,23,18) 136.0202 calculate D2E/DX2 analytically ! ! D66 D(17,15,23,18) -102.2931 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,18) 17.1524 calculate D2E/DX2 analytically ! ! D68 D(3,18,20,6) 0.0038 calculate D2E/DX2 analytically ! ! D69 D(3,18,20,21) -101.5172 calculate D2E/DX2 analytically ! ! D70 D(3,18,20,22) 109.9328 calculate D2E/DX2 analytically ! ! D71 D(19,18,20,6) 101.51 calculate D2E/DX2 analytically ! ! D72 D(19,18,20,21) -0.0111 calculate D2E/DX2 analytically ! ! D73 D(19,18,20,22) -148.5611 calculate D2E/DX2 analytically ! ! D74 D(23,18,20,6) -109.9213 calculate D2E/DX2 analytically ! ! D75 D(23,18,20,21) 148.5576 calculate D2E/DX2 analytically ! ! D76 D(23,18,20,22) 0.0077 calculate D2E/DX2 analytically ! ! D77 D(3,18,23,15) -123.7422 calculate D2E/DX2 analytically ! ! D78 D(19,18,23,15) 141.7283 calculate D2E/DX2 analytically ! ! D79 D(20,18,23,15) -10.6553 calculate D2E/DX2 analytically ! ! D80 D(6,20,22,15) 123.7341 calculate D2E/DX2 analytically ! ! D81 D(18,20,22,15) 10.6433 calculate D2E/DX2 analytically ! ! D82 D(21,20,22,15) -141.7232 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785159 0.706874 1.528945 2 6 0 -0.785001 -0.704633 1.530113 3 6 0 -1.107744 -1.366294 0.359670 4 6 0 -2.115241 -0.779660 -0.607416 5 6 0 -2.115483 0.778036 -0.608635 6 6 0 -1.108007 1.366499 0.357375 7 1 0 -0.318514 1.247290 2.348663 8 1 0 -0.318234 -1.243584 2.350726 9 1 0 -0.970303 -2.445287 0.308056 10 1 0 -1.943227 -1.173506 -1.618247 11 1 0 -1.943761 1.170345 -1.620110 12 1 0 -0.970898 2.445449 0.304013 13 1 0 -3.112918 1.139181 -0.322551 14 1 0 -3.112621 -1.140663 -0.320957 15 6 0 2.578775 0.000542 0.173257 16 1 0 2.875839 0.001505 1.225756 17 1 0 3.468415 0.000063 -0.481311 18 6 0 0.716482 -0.692234 -0.870924 19 1 0 0.387511 -1.347764 -1.665539 20 6 0 0.716230 0.690949 -0.872097 21 1 0 0.387154 1.344943 -1.667938 22 8 0 1.780844 1.144234 -0.096707 23 8 0 1.781121 -1.143838 -0.094650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411507 0.000000 3 C 2.401934 1.382712 0.000000 4 C 2.922831 2.518769 1.514744 0.000000 5 C 2.518744 2.922795 2.559552 1.557697 0.000000 6 C 1.382720 2.401923 2.732793 2.559558 1.514751 7 H 1.087081 2.167404 3.377839 4.009384 3.492121 8 H 2.167401 1.087081 2.145387 3.492144 4.009348 9 H 3.385404 2.134861 1.088935 2.218848 3.541408 10 H 3.844706 3.387255 2.155773 1.098400 2.203975 11 H 3.387287 3.844759 3.324604 2.203967 1.098398 12 H 2.134854 3.385394 3.814605 3.541406 2.218844 13 H 3.005559 3.500172 3.280785 2.181388 1.098701 14 H 3.500372 3.005727 2.129248 1.098703 2.181386 15 C 3.694976 3.695040 3.936167 4.822028 4.822024 16 H 3.740638 3.740724 4.299989 5.374162 5.374131 17 H 4.757479 4.757518 4.849269 5.639246 5.639271 18 C 3.157815 2.831887 2.301417 2.845301 3.201642 19 H 3.975100 3.464187 2.517459 2.775993 3.449790 20 C 2.831859 3.157840 3.012703 3.201559 2.845276 21 H 3.464320 3.975203 3.700908 3.449729 2.776095 22 O 3.068941 3.556461 3.854214 4.375120 3.946838 23 O 3.556260 3.068834 2.932820 3.946796 4.375078 6 7 8 9 10 6 C 0.000000 7 H 2.145399 0.000000 8 H 3.377828 2.490875 0.000000 9 H 3.814591 4.268961 2.458003 0.000000 10 H 3.324499 4.923040 4.289319 2.504926 0.000000 11 H 2.155785 4.289348 4.923102 4.211679 2.343852 12 H 1.088936 2.458003 4.268954 4.890738 4.211573 13 H 2.129235 3.867268 4.542492 4.223372 2.897503 14 H 3.280925 4.542711 3.867439 2.585968 1.746861 15 C 3.936000 3.831587 3.831694 4.312331 5.003636 16 H 4.299805 3.607879 3.608033 4.649921 5.717726 17 H 4.849142 4.889291 4.889356 5.128845 5.652942 18 C 3.012616 3.898552 3.428360 2.703411 2.804311 19 H 3.700807 4.831831 4.079131 2.635013 2.337722 20 C 2.301262 3.428338 3.898604 3.751417 3.332513 21 H 2.517511 4.079288 4.831946 4.484762 3.431578 22 O 2.932754 3.224555 4.012197 4.540628 4.642812 23 O 3.853982 4.011950 3.224454 3.070224 4.024052 11 12 13 14 15 11 H 0.000000 12 H 2.504916 0.000000 13 H 1.746871 2.585956 0.000000 14 H 2.897376 4.223477 2.279844 0.000000 15 C 5.003792 4.312174 5.825606 5.825683 0.000000 16 H 5.717839 4.649716 6.289417 6.289556 1.093618 17 H 5.653147 5.128757 6.681073 6.681093 1.104500 18 C 3.332772 3.751370 4.280081 3.894301 2.244635 19 H 3.431875 4.484738 4.499057 3.755225 3.162394 20 C 2.804442 2.703314 3.894263 4.280030 2.244660 21 H 2.337934 2.635149 3.755384 4.499002 3.162375 22 O 4.024191 3.070149 4.898972 5.405278 1.420425 23 O 4.642975 4.540432 5.405157 4.898973 1.420433 16 17 18 19 20 16 H 0.000000 17 H 1.806994 0.000000 18 C 3.088715 2.864299 0.000000 19 H 4.046218 3.565249 1.081367 0.000000 20 C 3.088726 2.864360 1.383183 2.212229 0.000000 21 H 4.046214 3.565243 2.212188 2.692708 1.081371 22 O 2.062463 2.074837 2.259401 3.257708 1.392874 23 O 2.062447 2.074843 1.392841 2.109840 2.259393 21 22 23 21 H 0.000000 22 O 2.109840 0.000000 23 O 3.257669 2.288073 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814106 0.705629 1.467113 2 6 0 -0.814188 -0.705879 1.466991 3 6 0 -1.103204 -1.366416 0.287138 4 6 0 -2.082363 -0.778728 -0.708009 5 6 0 -2.082342 0.778969 -0.707806 6 6 0 -1.103002 1.366377 0.287340 7 1 0 -0.371170 1.245218 2.300417 8 1 0 -0.371312 -1.245658 2.300205 9 1 0 -0.964492 -2.445385 0.238513 10 1 0 -1.881382 -1.171682 -1.713830 11 1 0 -1.881520 1.172170 -1.713560 12 1 0 -0.964257 2.445352 0.238936 13 1 0 -3.087545 1.140024 -0.450219 14 1 0 -3.087627 -1.139820 -0.450706 15 6 0 2.587352 -0.000046 0.208164 16 1 0 2.853999 -0.000094 1.268777 17 1 0 3.495464 -0.000082 -0.420527 18 6 0 0.755784 -0.691548 -0.889821 19 1 0 0.449726 -1.346297 -1.694176 20 6 0 0.755768 0.691634 -0.889733 21 1 0 0.449831 1.346411 -1.694118 22 8 0 1.797688 1.144030 -0.083607 23 8 0 1.797573 -1.144043 -0.083640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9530528 0.9989200 0.9273979 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1261077507 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "H:\transition part 2\reactants endo TS B3LPY.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490614945 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164636422. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.58D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.96D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.87D-04 4.59D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.42D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.22D-10 2.83D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.75D-13 9.27D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.93D-16 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16816 -19.16816 -10.28602 -10.23736 -10.23675 Alpha occ. eigenvalues -- -10.18583 -10.18565 -10.18501 -10.18499 -10.16920 Alpha occ. eigenvalues -- -10.16871 -1.10215 -1.00643 -0.83058 -0.76116 Alpha occ. eigenvalues -- -0.73600 -0.72996 -0.64146 -0.60792 -0.60676 Alpha occ. eigenvalues -- -0.58529 -0.52886 -0.50066 -0.49470 -0.47086 Alpha occ. eigenvalues -- -0.45313 -0.45145 -0.43982 -0.40849 -0.39750 Alpha occ. eigenvalues -- -0.38851 -0.37958 -0.36266 -0.35120 -0.34587 Alpha occ. eigenvalues -- -0.32859 -0.32255 -0.31726 -0.27470 -0.19650 Alpha occ. eigenvalues -- -0.19045 Alpha virt. eigenvalues -- -0.00466 0.01551 0.08096 0.10932 0.11264 Alpha virt. eigenvalues -- 0.11963 0.13057 0.13380 0.14564 0.15451 Alpha virt. eigenvalues -- 0.16963 0.17169 0.17515 0.18014 0.19724 Alpha virt. eigenvalues -- 0.20297 0.21254 0.24288 0.24316 0.24792 Alpha virt. eigenvalues -- 0.30571 0.31747 0.32876 0.37594 0.43551 Alpha virt. eigenvalues -- 0.47073 0.48279 0.48728 0.50570 0.53034 Alpha virt. eigenvalues -- 0.53411 0.54685 0.57022 0.57360 0.58246 Alpha virt. eigenvalues -- 0.58295 0.60596 0.62650 0.64671 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69186 0.72540 0.73820 0.74717 Alpha virt. eigenvalues -- 0.76305 0.80488 0.81308 0.82469 0.83564 Alpha virt. eigenvalues -- 0.84781 0.84916 0.85899 0.86663 0.88218 Alpha virt. eigenvalues -- 0.88805 0.89111 0.89725 0.90405 0.91950 Alpha virt. eigenvalues -- 0.95051 0.96224 0.97338 0.98573 1.01138 Alpha virt. eigenvalues -- 1.05337 1.07591 1.12053 1.12963 1.14039 Alpha virt. eigenvalues -- 1.14799 1.19964 1.20285 1.25154 1.28985 Alpha virt. eigenvalues -- 1.31437 1.32922 1.40001 1.41504 1.44138 Alpha virt. eigenvalues -- 1.46301 1.48677 1.53309 1.56350 1.58429 Alpha virt. eigenvalues -- 1.62895 1.64389 1.68005 1.73234 1.74719 Alpha virt. eigenvalues -- 1.75976 1.79198 1.85804 1.87101 1.89384 Alpha virt. eigenvalues -- 1.89857 1.94414 1.96131 1.96320 1.98905 Alpha virt. eigenvalues -- 2.01300 2.01541 2.02316 2.05920 2.07774 Alpha virt. eigenvalues -- 2.09868 2.11358 2.18148 2.18400 2.23770 Alpha virt. eigenvalues -- 2.26172 2.27793 2.27924 2.31619 2.31861 Alpha virt. eigenvalues -- 2.37236 2.41460 2.44857 2.45985 2.46413 Alpha virt. eigenvalues -- 2.48229 2.51065 2.55073 2.59081 2.63377 Alpha virt. eigenvalues -- 2.64870 2.67401 2.69187 2.70140 2.75474 Alpha virt. eigenvalues -- 2.76792 2.80336 2.88879 2.89669 2.94340 Alpha virt. eigenvalues -- 3.13281 3.13766 4.01221 4.12431 4.12767 Alpha virt. eigenvalues -- 4.22312 4.28827 4.36074 4.37973 4.44859 Alpha virt. eigenvalues -- 4.50901 4.60317 4.87066 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863773 0.513817 -0.040475 -0.030105 -0.024778 0.567643 2 C 0.513817 4.863708 0.567671 -0.024779 -0.030103 -0.040473 3 C -0.040475 0.567671 4.996733 0.371252 -0.035062 -0.023142 4 C -0.030105 -0.024779 0.371252 5.075103 0.329130 -0.035058 5 C -0.024778 -0.030103 -0.035062 0.329130 5.075122 0.371234 6 C 0.567643 -0.040473 -0.023142 -0.035058 0.371234 4.996757 7 H 0.366952 -0.050066 0.005864 -0.000116 0.005620 -0.049082 8 H -0.050068 0.366952 -0.049082 0.005620 -0.000116 0.005864 9 H 0.007056 -0.038386 0.361724 -0.053204 0.005214 0.000197 10 H 0.000899 0.003485 -0.037737 0.356895 -0.028734 0.001629 11 H 0.003486 0.000899 0.001631 -0.028735 0.356897 -0.037733 12 H -0.038388 0.007056 0.000197 0.005214 -0.053203 0.361724 13 H -0.005796 0.001827 0.002203 -0.035144 0.368634 -0.034276 14 H 0.001826 -0.005793 -0.034277 0.368635 -0.035147 0.002206 15 C 0.002100 0.002099 0.001059 0.000003 0.000003 0.001059 16 H -0.000031 -0.000031 0.000224 -0.000003 -0.000003 0.000225 17 H 0.000173 0.000173 -0.000104 0.000003 0.000003 -0.000104 18 C -0.027119 -0.014248 0.108522 -0.016323 -0.008679 -0.005091 19 H 0.001156 -0.000243 -0.025391 -0.002077 0.000176 0.001566 20 C -0.014258 -0.027108 -0.005092 -0.008675 -0.016337 0.108539 21 H -0.000242 0.001156 0.001566 0.000175 -0.002074 -0.025393 22 O 0.001635 0.002485 -0.000065 0.000172 0.000366 -0.020414 23 O 0.002489 0.001636 -0.020412 0.000366 0.000172 -0.000066 7 8 9 10 11 12 1 C 0.366952 -0.050068 0.007056 0.000899 0.003486 -0.038388 2 C -0.050066 0.366952 -0.038386 0.003485 0.000899 0.007056 3 C 0.005864 -0.049082 0.361724 -0.037737 0.001631 0.000197 4 C -0.000116 0.005620 -0.053204 0.356895 -0.028735 0.005214 5 C 0.005620 -0.000116 0.005214 -0.028734 0.356897 -0.053203 6 C -0.049082 0.005864 0.000197 0.001629 -0.037733 0.361724 7 H 0.612041 -0.007052 -0.000146 0.000016 -0.000185 -0.007912 8 H -0.007052 0.612044 -0.007912 -0.000185 0.000016 -0.000146 9 H -0.000146 -0.007912 0.610170 -0.001210 -0.000165 -0.000003 10 H 0.000016 -0.000185 -0.001210 0.625283 -0.011481 -0.000165 11 H -0.000185 0.000016 -0.000165 -0.011481 0.625272 -0.001211 12 H -0.007912 -0.000146 -0.000003 -0.000165 -0.001211 0.610169 13 H -0.000064 -0.000002 -0.000109 0.004708 -0.043445 -0.000542 14 H -0.000002 -0.000064 -0.000543 -0.043449 0.004708 -0.000109 15 C 0.000109 0.000109 -0.000073 -0.000011 -0.000011 -0.000074 16 H 0.000088 0.000088 0.000003 -0.000001 -0.000001 0.000003 17 H 0.000002 0.000002 0.000000 0.000001 0.000001 0.000000 18 C 0.000247 0.000048 -0.008910 -0.005305 0.000461 0.000944 19 H 0.000012 -0.000105 0.000008 0.007938 -0.000512 -0.000045 20 C 0.000048 0.000247 0.000944 0.000460 -0.005301 -0.008911 21 H -0.000105 0.000012 -0.000045 -0.000512 0.007934 0.000008 22 O 0.000452 -0.000013 -0.000013 -0.000004 0.000143 0.000693 23 O -0.000013 0.000451 0.000693 0.000143 -0.000004 -0.000014 13 14 15 16 17 18 1 C -0.005796 0.001826 0.002100 -0.000031 0.000173 -0.027119 2 C 0.001827 -0.005793 0.002099 -0.000031 0.000173 -0.014248 3 C 0.002203 -0.034277 0.001059 0.000224 -0.000104 0.108522 4 C -0.035144 0.368635 0.000003 -0.000003 0.000003 -0.016323 5 C 0.368634 -0.035147 0.000003 -0.000003 0.000003 -0.008679 6 C -0.034276 0.002206 0.001059 0.000225 -0.000104 -0.005091 7 H -0.000064 -0.000002 0.000109 0.000088 0.000002 0.000247 8 H -0.000002 -0.000064 0.000109 0.000088 0.000002 0.000048 9 H -0.000109 -0.000543 -0.000073 0.000003 0.000000 -0.008910 10 H 0.004708 -0.043449 -0.000011 -0.000001 0.000001 -0.005305 11 H -0.043445 0.004708 -0.000011 -0.000001 0.000001 0.000461 12 H -0.000542 -0.000109 -0.000074 0.000003 0.000000 0.000944 13 H 0.601423 -0.010672 0.000000 0.000000 0.000000 0.000388 14 H -0.010672 0.601430 0.000000 0.000000 0.000000 0.002106 15 C 0.000000 0.000000 4.653051 0.370053 0.344963 -0.062494 16 H 0.000000 0.000000 0.370053 0.603344 -0.067724 0.005080 17 H 0.000000 0.000000 0.344963 -0.067724 0.685956 0.005055 18 C 0.000388 0.002106 -0.062494 0.005080 0.005055 4.925477 19 H 0.000014 -0.000275 0.005511 -0.000316 0.000716 0.363437 20 C 0.002106 0.000389 -0.062500 0.005077 0.005058 0.511616 21 H -0.000275 0.000014 0.005511 -0.000316 0.000717 -0.045537 22 O -0.000024 -0.000001 0.265699 -0.034130 -0.050453 -0.040863 23 O -0.000001 -0.000024 0.265692 -0.034131 -0.050448 0.232700 19 20 21 22 23 1 C 0.001156 -0.014258 -0.000242 0.001635 0.002489 2 C -0.000243 -0.027108 0.001156 0.002485 0.001636 3 C -0.025391 -0.005092 0.001566 -0.000065 -0.020412 4 C -0.002077 -0.008675 0.000175 0.000172 0.000366 5 C 0.000176 -0.016337 -0.002074 0.000366 0.000172 6 C 0.001566 0.108539 -0.025393 -0.020414 -0.000066 7 H 0.000012 0.000048 -0.000105 0.000452 -0.000013 8 H -0.000105 0.000247 0.000012 -0.000013 0.000451 9 H 0.000008 0.000944 -0.000045 -0.000013 0.000693 10 H 0.007938 0.000460 -0.000512 -0.000004 0.000143 11 H -0.000512 -0.005301 0.007934 0.000143 -0.000004 12 H -0.000045 -0.008911 0.000008 0.000693 -0.000014 13 H 0.000014 0.002106 -0.000275 -0.000024 -0.000001 14 H -0.000275 0.000389 0.000014 -0.000001 -0.000024 15 C 0.005511 -0.062500 0.005511 0.265699 0.265692 16 H -0.000316 0.005077 -0.000316 -0.034130 -0.034131 17 H 0.000716 0.005058 0.000717 -0.050453 -0.050448 18 C 0.363437 0.511616 -0.045537 -0.040863 0.232700 19 H 0.566840 -0.045540 -0.000241 0.002097 -0.034855 20 C -0.045540 4.925478 0.363432 0.232704 -0.040865 21 H -0.000241 0.363432 0.566855 -0.034859 0.002097 22 O 0.002097 0.232704 -0.034859 8.198830 -0.045988 23 O -0.034855 -0.040865 0.002097 -0.045988 8.198812 Mulliken charges: 1 1 C -0.101744 2 C -0.101731 3 C -0.147811 4 C -0.278348 5 C -0.278337 6 C -0.147811 7 H 0.123294 8 H 0.123294 9 H 0.124712 10 H 0.127337 11 H 0.127339 12 H 0.124714 13 H 0.149044 14 H 0.149042 15 C 0.208141 16 H 0.152501 17 H 0.126012 18 C 0.078490 19 H 0.160128 20 C 0.078490 21 H 0.160121 22 O -0.478447 23 O -0.478429 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021550 2 C 0.021563 3 C -0.023099 4 C -0.001970 5 C -0.001954 6 C -0.023097 15 C 0.486654 18 C 0.238618 20 C 0.238611 22 O -0.478447 23 O -0.478429 APT charges: 1 1 C -0.068168 2 C -0.068084 3 C 0.096491 4 C 0.094181 5 C 0.094170 6 C 0.096557 7 H 0.007989 8 H 0.007987 9 H -0.023337 10 H -0.045911 11 H -0.045908 12 H -0.023337 13 H -0.051874 14 H -0.051875 15 C 0.813220 16 H -0.052932 17 H -0.128480 18 C 0.311500 19 H 0.010475 20 C 0.311514 21 H 0.010478 22 O -0.647330 23 O -0.647326 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060179 2 C -0.060097 3 C 0.073154 4 C -0.003605 5 C -0.003612 6 C 0.073221 15 C 0.631807 18 C 0.321976 20 C 0.321992 22 O -0.647330 23 O -0.647326 Electronic spatial extent (au): = 1485.2805 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1295 Y= -0.0001 Z= -1.0831 Tot= 1.0909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5656 YY= -66.3016 ZZ= -62.1452 XY= -0.0007 XZ= 2.8296 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4385 YY= -2.2974 ZZ= 1.8589 XY= -0.0007 XZ= 2.8296 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7552 YYY= -0.0001 ZZZ= -0.8974 XYY= -4.0821 XXY= -0.0013 XXZ= 0.4442 XZZ= 11.0186 YZZ= -0.0005 YYZ= -2.8073 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9267 YYYY= -453.5196 ZZZZ= -374.9636 XXXY= -0.0061 XXXZ= 18.8707 YYYX= 0.0000 YYYZ= 0.0003 ZZZX= 10.3760 ZZZY= -0.0011 XXYY= -281.2267 XXZZ= -255.2746 YYZZ= -134.5210 XXYZ= 0.0010 YYXZ= 1.1922 ZZXY= -0.0002 N-N= 6.491261077507D+02 E-N=-2.463358972100D+03 KE= 4.958694558996D+02 Exact polarizability: 113.347 0.000 96.193 -1.760 0.001 95.225 Approx polarizability: 162.444 0.002 176.013 -16.861 0.004 166.108 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -520.2190 -10.3603 -0.0011 -0.0010 -0.0008 7.4484 Low frequencies --- 17.5199 70.5256 107.5158 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1831475 6.5549934 5.6354483 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -520.2188 70.5071 107.5149 Red. masses -- 7.0368 3.4935 2.2856 Frc consts -- 1.1220 0.0102 0.0156 IR Inten -- 0.5190 0.3539 1.2851 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 0.09 -0.02 0.07 0.00 -0.02 2 6 0.01 0.06 0.03 0.08 0.09 0.02 0.07 0.00 -0.02 3 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 4 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 5 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 6 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 7 1 -0.20 0.00 0.10 -0.16 0.16 -0.02 0.11 0.00 -0.03 8 1 -0.20 0.00 0.10 0.16 0.16 0.02 0.11 0.00 -0.03 9 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 10 1 -0.11 0.01 -0.03 -0.19 -0.21 0.13 -0.06 0.00 0.03 11 1 -0.11 -0.01 -0.03 0.19 -0.21 -0.13 -0.06 0.00 0.03 12 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 13 1 0.06 0.02 0.15 -0.01 -0.01 -0.32 -0.01 0.00 0.08 14 1 0.06 -0.02 0.15 0.01 -0.01 0.32 -0.01 0.00 0.08 15 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 16 1 -0.03 0.00 -0.01 0.00 -0.27 0.00 -0.56 0.00 0.35 17 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 18 6 -0.27 -0.09 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 19 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 20 6 -0.27 0.09 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 21 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 22 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 23 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 4 5 6 A A A Frequencies -- 132.1482 165.1669 169.3895 Red. masses -- 4.4736 2.5539 4.6180 Frc consts -- 0.0460 0.0410 0.0781 IR Inten -- 0.0263 0.0292 1.0974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.04 0.03 0.08 -0.03 0.22 0.00 -0.13 2 6 0.08 0.04 -0.04 -0.03 0.08 0.03 0.22 0.00 -0.13 3 6 0.24 0.10 -0.13 -0.03 0.02 0.06 0.03 0.00 -0.08 4 6 0.13 0.02 -0.07 0.11 -0.01 -0.09 -0.08 0.00 0.03 5 6 -0.13 0.02 0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 6 6 -0.24 0.10 0.13 0.03 0.02 -0.06 0.03 0.00 -0.08 7 1 -0.13 0.04 0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 8 1 0.13 0.04 -0.07 -0.09 0.10 0.07 0.38 0.00 -0.21 9 1 0.32 0.11 -0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 10 1 0.21 0.16 -0.11 0.40 0.14 -0.09 -0.19 0.00 0.01 11 1 -0.21 0.16 0.11 -0.40 0.14 0.09 -0.19 0.00 0.01 12 1 -0.32 0.11 0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 13 1 -0.20 -0.18 0.11 -0.10 -0.18 0.39 -0.05 0.00 0.15 14 1 0.20 -0.18 -0.11 0.10 -0.18 -0.39 -0.05 0.00 0.15 15 6 0.00 -0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 16 1 0.00 0.01 0.00 0.00 -0.09 0.00 0.20 0.00 -0.07 17 1 0.00 -0.17 0.00 0.00 0.11 0.00 -0.22 0.00 -0.25 18 6 -0.07 -0.05 0.08 0.04 -0.04 -0.03 0.03 0.00 -0.05 19 1 0.00 -0.04 0.03 0.00 -0.04 -0.01 0.13 -0.02 -0.07 20 6 0.07 -0.05 -0.08 -0.04 -0.04 0.03 0.03 0.00 -0.05 21 1 0.00 -0.04 -0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 22 8 0.06 -0.05 -0.10 -0.09 -0.05 0.11 -0.14 -0.02 0.20 23 8 -0.06 -0.05 0.10 0.09 -0.05 -0.11 -0.14 0.02 0.20 7 8 9 A A A Frequencies -- 231.9295 264.1695 390.3598 Red. masses -- 4.1450 4.1007 3.2596 Frc consts -- 0.1314 0.1686 0.2927 IR Inten -- 0.0770 0.7832 3.5205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.03 0.05 0.01 0.08 -0.16 0.01 0.05 2 6 0.05 -0.01 -0.03 0.05 -0.01 0.08 -0.16 -0.01 0.05 3 6 0.07 0.06 -0.07 0.05 -0.01 0.09 0.14 0.01 -0.04 4 6 -0.05 0.12 0.06 0.24 0.00 -0.07 0.01 -0.01 0.10 5 6 0.05 0.12 -0.06 0.24 0.00 -0.07 0.01 0.01 0.10 6 6 -0.07 0.06 0.07 0.05 0.01 0.09 0.14 -0.01 -0.04 7 1 -0.08 -0.02 0.06 0.01 0.01 0.09 -0.33 -0.02 0.16 8 1 0.08 -0.02 -0.06 0.01 -0.01 0.09 -0.33 0.02 0.16 9 1 0.01 0.05 -0.12 0.06 -0.01 0.11 0.25 0.03 -0.08 10 1 -0.28 0.04 0.04 0.43 0.00 -0.03 -0.19 -0.01 0.06 11 1 0.28 0.04 -0.04 0.43 0.00 -0.03 -0.19 0.01 0.06 12 1 -0.01 0.05 0.12 0.06 0.01 0.11 0.25 -0.03 -0.08 13 1 0.02 0.21 -0.30 0.18 -0.01 -0.29 0.05 -0.02 0.30 14 1 -0.02 0.21 0.30 0.18 0.01 -0.29 0.05 0.02 0.30 15 6 0.00 0.10 0.00 -0.15 0.00 -0.04 -0.04 0.00 -0.01 16 1 0.00 0.12 0.00 -0.10 0.00 -0.05 0.02 0.00 -0.02 17 1 0.00 0.27 0.00 -0.18 0.00 -0.09 -0.08 0.00 -0.07 18 6 0.08 -0.18 0.02 -0.08 0.01 -0.07 0.10 0.00 -0.17 19 1 0.15 -0.24 0.05 -0.13 -0.03 -0.02 0.16 -0.03 -0.17 20 6 -0.08 -0.18 -0.02 -0.08 -0.01 -0.07 0.10 0.00 -0.17 21 1 -0.15 -0.24 -0.05 -0.13 0.03 -0.02 0.16 0.03 -0.17 22 8 -0.20 -0.05 0.04 -0.16 0.00 0.01 -0.05 -0.01 0.04 23 8 0.20 -0.05 -0.04 -0.16 0.00 0.01 -0.05 0.01 0.04 10 11 12 A A A Frequencies -- 527.8536 549.8519 581.6758 Red. masses -- 3.2727 5.4730 3.7712 Frc consts -- 0.5373 0.9749 0.7518 IR Inten -- 2.9488 0.0069 1.1816 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.03 -0.08 0.07 0.18 0.20 -0.13 -0.03 0.02 2 6 -0.23 -0.03 0.08 -0.07 0.18 -0.20 0.13 -0.03 -0.02 3 6 0.09 0.02 -0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.04 4 6 0.01 -0.02 0.01 -0.16 -0.21 -0.14 -0.02 0.02 0.00 5 6 -0.01 -0.02 -0.01 0.16 -0.21 0.14 0.02 0.02 0.00 6 6 -0.09 0.02 0.05 0.08 0.06 0.16 0.07 -0.03 -0.04 7 1 0.52 -0.08 -0.21 0.04 0.02 0.32 -0.28 0.00 0.09 8 1 -0.52 -0.08 0.21 -0.04 0.02 -0.32 0.28 0.00 -0.09 9 1 -0.04 0.00 0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 10 1 -0.13 -0.05 -0.01 -0.25 -0.16 -0.18 0.11 0.03 0.02 11 1 0.13 -0.05 0.01 0.25 -0.16 0.18 -0.11 0.03 -0.02 12 1 0.04 0.00 -0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 13 1 -0.06 -0.03 -0.20 0.17 -0.13 0.06 0.06 0.02 0.16 14 1 0.06 -0.03 0.20 -0.17 -0.13 -0.06 -0.06 0.02 -0.16 15 6 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 16 1 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 17 1 0.00 0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 18 6 -0.12 0.01 0.10 -0.01 -0.02 0.02 -0.19 0.01 0.22 19 1 -0.06 0.05 0.03 -0.01 -0.04 0.04 -0.35 -0.05 0.34 20 6 0.12 0.01 -0.10 0.01 -0.02 -0.02 0.19 0.01 -0.22 21 1 0.06 0.05 -0.03 0.01 -0.04 -0.04 0.35 -0.05 -0.34 22 8 -0.03 0.01 0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 23 8 0.03 0.01 -0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 13 14 15 A A A Frequencies -- 598.7373 700.0778 744.6627 Red. masses -- 5.4662 1.1683 6.6473 Frc consts -- 1.1545 0.3374 2.1718 IR Inten -- 2.4353 19.7982 1.4422 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.22 -0.05 0.01 0.01 0.03 0.00 -0.01 2 6 0.07 0.03 0.22 -0.05 -0.01 0.01 0.03 0.00 -0.01 3 6 -0.02 0.32 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 4 6 -0.13 0.06 -0.13 0.00 -0.01 0.00 0.00 0.01 -0.01 5 6 -0.13 -0.06 -0.13 0.00 0.01 0.00 0.00 -0.01 -0.01 6 6 -0.02 -0.32 0.01 0.01 -0.04 -0.01 0.00 -0.01 0.00 7 1 0.03 0.22 0.08 0.37 -0.03 -0.18 -0.19 0.04 0.08 8 1 0.03 -0.22 0.08 0.37 0.03 -0.18 -0.19 -0.04 0.08 9 1 -0.08 0.31 -0.01 0.40 0.10 -0.21 -0.16 -0.02 0.07 10 1 0.09 -0.04 -0.05 0.00 -0.02 0.00 -0.06 -0.03 -0.01 11 1 0.09 0.04 -0.05 0.00 0.02 0.00 -0.06 0.03 -0.01 12 1 -0.08 -0.31 -0.01 0.40 -0.10 -0.21 -0.16 0.02 0.07 13 1 -0.09 0.10 -0.21 0.00 0.00 0.00 0.01 -0.03 0.06 14 1 -0.09 -0.10 -0.21 0.00 0.00 0.00 0.01 0.03 0.06 15 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.21 0.00 -0.07 16 1 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.00 -0.12 17 1 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.39 0.00 -0.27 18 6 0.06 -0.02 -0.08 0.01 0.02 0.02 0.11 -0.03 0.07 19 1 0.21 -0.01 -0.16 -0.25 -0.07 0.20 -0.01 0.27 -0.13 20 6 0.06 0.02 -0.08 0.01 -0.02 0.02 0.11 0.03 0.07 21 1 0.21 0.01 -0.16 -0.25 0.07 0.20 -0.01 -0.27 -0.13 22 8 0.00 -0.01 0.01 0.00 0.03 0.00 0.01 0.39 -0.01 23 8 0.00 0.01 0.01 0.00 -0.03 0.00 0.01 -0.39 -0.01 16 17 18 A A A Frequencies -- 779.7270 817.5176 817.8921 Red. masses -- 1.1456 1.4902 1.6652 Frc consts -- 0.4104 0.5868 0.6563 IR Inten -- 15.5941 20.5622 7.5711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 0.04 -0.02 -0.08 0.06 -0.03 -0.04 2 6 -0.04 0.00 0.02 -0.04 -0.02 0.08 -0.06 -0.03 0.04 3 6 -0.01 -0.04 0.01 -0.03 0.04 0.02 -0.02 0.04 0.01 4 6 -0.02 -0.02 0.03 -0.06 -0.01 -0.01 -0.02 -0.01 0.01 5 6 -0.02 0.02 0.03 0.06 -0.01 0.01 0.02 -0.01 -0.01 6 6 -0.01 0.04 0.01 0.03 0.04 -0.02 0.02 0.04 -0.01 7 1 0.27 -0.08 -0.09 -0.27 0.05 0.04 -0.12 -0.03 0.05 8 1 0.27 0.08 -0.09 0.27 0.05 -0.04 0.12 -0.03 -0.05 9 1 0.12 -0.02 -0.03 0.30 0.09 -0.18 0.39 0.11 -0.23 10 1 0.19 0.10 0.02 0.11 0.00 0.02 0.03 -0.03 0.03 11 1 0.19 -0.10 0.02 -0.11 0.00 -0.02 -0.03 -0.03 -0.03 12 1 0.12 0.02 -0.03 -0.30 0.09 0.18 -0.39 0.11 0.23 13 1 -0.05 0.10 -0.20 0.11 0.00 0.17 0.03 -0.02 0.04 14 1 -0.05 -0.10 -0.20 -0.11 0.00 -0.17 -0.03 -0.02 -0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 0.00 17 1 0.01 0.00 0.00 0.00 0.08 0.00 0.00 -0.07 0.00 18 6 -0.01 -0.02 0.00 -0.07 -0.03 -0.01 0.10 0.08 0.03 19 1 0.38 0.18 -0.33 0.29 0.16 -0.32 -0.28 -0.13 0.36 20 6 -0.01 0.02 0.00 0.07 -0.03 0.01 -0.10 0.08 -0.03 21 1 0.38 -0.18 -0.33 -0.29 0.16 0.32 0.28 -0.13 -0.36 22 8 0.00 0.01 0.00 -0.03 0.00 -0.02 -0.02 -0.04 -0.01 23 8 0.00 -0.01 0.00 0.03 0.00 0.02 0.02 -0.04 0.01 19 20 21 A A A Frequencies -- 836.5083 848.6868 866.7226 Red. masses -- 1.8435 1.7421 3.9214 Frc consts -- 0.7600 0.7393 1.7356 IR Inten -- 0.8838 1.6193 11.7053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.06 -0.05 -0.01 -0.01 -0.04 0.01 0.03 2 6 -0.01 0.01 -0.06 -0.05 0.01 -0.01 0.04 0.01 -0.03 3 6 -0.01 0.07 -0.05 -0.06 0.07 -0.02 -0.01 -0.03 0.00 4 6 0.01 0.11 0.13 0.11 0.09 0.03 0.01 0.00 -0.01 5 6 0.01 -0.11 0.13 0.11 -0.09 0.03 -0.01 0.00 0.01 6 6 -0.01 -0.07 -0.05 -0.06 -0.07 -0.02 0.01 -0.03 0.00 7 1 -0.12 0.02 -0.03 0.26 0.01 -0.19 0.14 -0.01 -0.05 8 1 -0.12 -0.02 -0.03 0.26 -0.01 -0.19 -0.14 -0.01 0.05 9 1 -0.14 0.05 -0.11 -0.25 0.05 -0.01 -0.21 -0.06 0.11 10 1 0.34 0.41 0.07 -0.16 -0.13 0.06 -0.02 0.00 -0.01 11 1 0.34 -0.41 0.07 -0.16 0.13 0.06 0.02 0.00 0.01 12 1 -0.15 -0.05 -0.11 -0.25 -0.05 -0.01 0.21 -0.06 -0.11 13 1 0.03 0.20 -0.23 0.10 -0.31 0.29 -0.02 0.01 -0.04 14 1 0.03 -0.20 -0.23 0.10 0.31 0.29 0.02 0.01 0.04 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 17 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 18 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.10 19 1 -0.11 -0.07 0.10 0.17 0.10 -0.15 0.31 0.38 -0.16 20 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.10 21 1 -0.11 0.07 0.10 0.17 -0.10 -0.15 -0.31 0.38 0.16 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.15 -0.13 -0.11 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.15 -0.13 0.11 22 23 24 A A A Frequencies -- 925.2967 961.1256 961.4678 Red. masses -- 2.1366 1.7605 1.2971 Frc consts -- 1.0778 0.9582 0.7065 IR Inten -- 0.6205 0.8665 0.1881 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.05 -0.13 -0.04 -0.03 0.05 0.02 -0.01 2 6 -0.02 -0.04 -0.05 0.12 -0.04 0.03 0.06 -0.02 -0.01 3 6 -0.08 0.13 -0.03 -0.01 0.10 0.00 -0.08 0.00 0.01 4 6 0.10 -0.04 0.10 -0.07 -0.04 -0.01 0.02 0.03 0.01 5 6 -0.10 -0.04 -0.10 0.07 -0.04 0.01 0.02 -0.04 0.01 6 6 0.08 0.13 0.03 0.02 0.10 0.00 -0.08 0.00 0.01 7 1 -0.11 -0.23 0.24 0.54 -0.12 -0.32 -0.30 0.09 0.13 8 1 0.11 -0.23 -0.24 -0.53 -0.12 0.32 -0.32 -0.09 0.14 9 1 -0.26 0.11 -0.08 0.04 0.11 -0.11 0.40 0.09 -0.35 10 1 0.21 -0.25 0.21 0.09 -0.06 0.03 -0.01 -0.03 0.03 11 1 -0.21 -0.25 -0.21 -0.09 -0.06 -0.03 -0.01 0.03 0.03 12 1 0.26 0.11 0.08 -0.06 0.11 0.12 0.40 -0.08 -0.35 13 1 -0.16 -0.21 -0.13 0.08 -0.07 0.11 -0.02 -0.15 0.01 14 1 0.16 -0.21 0.13 -0.08 -0.08 -0.11 -0.02 0.15 0.01 15 6 0.00 0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.00 16 1 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 17 1 0.00 0.02 0.00 0.00 0.02 0.00 0.02 0.00 0.01 18 6 -0.02 -0.01 0.00 0.00 -0.01 -0.02 -0.01 0.03 0.03 19 1 0.04 0.03 -0.06 -0.03 -0.01 -0.01 0.08 0.16 -0.12 20 6 0.02 -0.01 0.00 0.00 -0.01 0.02 -0.01 -0.03 0.03 21 1 -0.04 0.03 0.06 0.03 0.00 0.01 0.08 -0.16 -0.12 22 8 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.01 23 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 972.3245 1007.9858 1017.0516 Red. masses -- 3.5292 1.7898 5.7932 Frc consts -- 1.9659 1.0714 3.5307 IR Inten -- 61.6958 6.4324 2.4990 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.02 0.00 -0.06 -0.10 0.00 -0.04 -0.03 2 6 -0.02 0.02 -0.02 0.00 -0.06 0.10 0.00 0.04 -0.03 3 6 0.00 -0.04 0.01 0.06 0.08 -0.02 -0.03 0.03 0.02 4 6 0.03 0.02 0.01 -0.06 -0.03 -0.06 0.02 -0.03 0.02 5 6 -0.03 0.02 -0.01 0.06 -0.03 0.06 0.02 0.03 0.02 6 6 0.00 -0.04 -0.01 -0.06 0.08 0.02 -0.03 -0.03 0.02 7 1 0.02 0.02 0.02 -0.33 0.04 0.01 -0.09 -0.05 0.02 8 1 -0.02 0.02 -0.02 0.33 0.04 -0.01 -0.09 0.05 0.02 9 1 0.07 -0.03 0.00 -0.51 -0.01 0.25 0.12 0.05 0.05 10 1 -0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 -0.10 0.05 11 1 0.02 0.03 0.00 0.04 0.00 0.07 0.05 0.10 0.05 12 1 -0.07 -0.03 0.00 0.51 -0.01 -0.25 0.12 -0.05 0.05 13 1 -0.02 0.03 -0.02 0.05 -0.05 0.05 -0.01 -0.04 -0.01 14 1 0.02 0.03 0.02 -0.05 -0.05 -0.05 -0.01 0.04 -0.01 15 6 0.00 0.34 0.00 0.00 0.03 0.00 0.39 0.00 0.14 16 1 0.00 0.50 0.00 0.00 0.05 0.00 0.31 0.00 0.16 17 1 0.00 0.24 0.00 0.00 0.01 0.00 0.41 0.00 0.20 18 6 -0.05 0.00 -0.08 0.02 0.02 -0.02 -0.21 -0.04 -0.18 19 1 -0.39 0.25 -0.15 -0.12 -0.01 0.07 -0.22 -0.12 -0.14 20 6 0.05 0.00 0.08 -0.02 0.02 0.02 -0.21 0.04 -0.18 21 1 0.39 0.25 0.15 0.12 -0.01 -0.07 -0.22 0.12 -0.14 22 8 0.06 -0.17 -0.02 0.01 -0.02 0.00 0.00 0.18 0.07 23 8 -0.06 -0.17 0.02 -0.01 -0.02 0.00 0.00 -0.18 0.07 28 29 30 A A A Frequencies -- 1025.0374 1052.4634 1072.6024 Red. masses -- 2.8680 2.0119 1.8816 Frc consts -- 1.7754 1.3130 1.2754 IR Inten -- 4.5044 5.1940 81.2955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 -0.13 0.04 0.02 0.05 -0.01 0.04 0.01 2 6 -0.01 0.12 -0.13 -0.04 0.02 -0.05 -0.01 -0.04 0.01 3 6 -0.04 0.14 0.04 0.08 -0.04 -0.04 0.04 0.01 -0.01 4 6 0.03 -0.15 0.05 -0.10 0.01 0.14 -0.01 -0.01 -0.01 5 6 0.03 0.15 0.05 0.10 0.01 -0.14 -0.01 0.01 -0.01 6 6 -0.04 -0.14 0.04 -0.08 -0.04 0.04 0.04 -0.01 -0.01 7 1 -0.17 -0.11 -0.07 0.06 0.02 0.04 0.03 0.10 -0.05 8 1 -0.17 0.11 -0.07 -0.06 0.02 -0.04 0.03 -0.10 -0.05 9 1 0.19 0.16 0.34 -0.12 -0.07 0.08 -0.14 -0.02 0.06 10 1 0.18 -0.30 0.14 0.40 0.13 0.19 -0.02 0.05 -0.04 11 1 0.18 0.30 0.14 -0.40 0.13 -0.19 -0.02 -0.05 -0.04 12 1 0.19 -0.16 0.34 0.12 -0.07 -0.08 -0.14 0.02 0.06 13 1 0.04 0.19 0.05 0.21 -0.06 0.40 0.05 0.15 0.04 14 1 0.04 -0.19 0.05 -0.21 -0.06 -0.40 0.05 -0.15 0.04 15 6 -0.04 0.00 -0.02 0.00 0.00 0.00 0.13 0.00 0.01 16 1 -0.04 0.00 -0.02 0.00 0.00 0.00 -0.05 0.00 0.05 17 1 -0.03 0.00 -0.01 0.00 -0.04 0.00 0.20 0.00 0.12 18 6 0.02 0.02 0.03 0.03 0.01 0.01 0.06 0.10 0.05 19 1 0.05 0.09 -0.04 0.01 -0.01 0.03 -0.27 0.52 -0.16 20 6 0.02 -0.02 0.03 -0.03 0.01 -0.01 0.06 -0.10 0.05 21 1 0.05 -0.09 -0.04 -0.01 -0.01 -0.03 -0.27 -0.52 -0.16 22 8 0.00 -0.02 -0.01 0.01 0.00 0.00 -0.09 0.00 -0.03 23 8 0.00 0.02 -0.01 -0.01 0.00 0.00 -0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1080.2373 1111.0670 1164.4589 Red. masses -- 3.0520 1.7466 1.5045 Frc consts -- 2.0983 1.2704 1.2020 IR Inten -- 1.4813 5.2665 10.5348 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.10 0.04 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 0.01 -0.10 0.04 0.00 0.00 0.00 3 6 0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.01 4 6 0.00 0.00 0.02 0.04 -0.11 0.04 0.00 0.01 0.00 5 6 0.00 0.00 -0.02 0.04 0.11 0.04 0.00 -0.01 0.00 6 6 -0.01 -0.01 0.00 -0.04 0.00 -0.06 0.01 0.00 0.01 7 1 0.01 -0.02 0.03 -0.04 0.46 -0.16 0.00 0.04 -0.02 8 1 -0.01 -0.02 -0.03 -0.04 -0.46 -0.16 0.00 -0.04 -0.02 9 1 0.02 -0.01 0.02 -0.19 -0.02 -0.24 0.01 0.00 0.06 10 1 0.02 0.03 0.01 0.11 -0.18 0.08 -0.02 0.04 -0.02 11 1 -0.02 0.03 -0.01 0.11 0.18 0.08 -0.02 -0.04 -0.02 12 1 -0.02 -0.01 -0.02 -0.19 0.02 -0.24 0.01 0.00 0.06 13 1 0.01 -0.03 0.04 0.08 0.24 0.07 0.01 0.02 0.01 14 1 -0.01 -0.02 -0.04 0.08 -0.24 0.07 0.01 -0.02 0.01 15 6 0.00 -0.14 0.00 -0.01 0.00 0.00 -0.04 0.00 0.18 16 1 0.00 0.00 0.00 0.03 0.00 0.00 0.70 0.00 0.01 17 1 0.00 0.28 0.00 -0.03 0.00 -0.02 -0.46 0.00 -0.42 18 6 -0.13 0.00 -0.18 -0.02 -0.01 -0.01 -0.02 0.03 -0.02 19 1 -0.60 -0.07 0.07 0.05 -0.08 0.02 -0.08 0.14 -0.07 20 6 0.13 0.00 0.18 -0.02 0.01 -0.01 -0.02 -0.03 -0.02 21 1 0.60 -0.07 -0.07 0.05 0.08 0.02 -0.08 -0.14 -0.07 22 8 -0.12 0.05 -0.09 0.01 0.00 0.00 0.03 -0.02 -0.04 23 8 0.12 0.05 0.09 0.01 0.00 0.00 0.03 0.02 -0.04 34 35 36 A A A Frequencies -- 1187.8808 1191.1727 1199.3414 Red. masses -- 1.1501 1.1620 2.0764 Frc consts -- 0.9562 0.9715 1.7597 IR Inten -- 53.0638 0.0057 247.6536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 2 6 -0.01 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.02 0.02 0.04 0.06 -0.01 0.00 0.00 4 6 0.01 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 5 6 0.01 -0.02 -0.01 0.00 0.01 0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.02 -0.02 0.04 -0.06 -0.01 0.00 0.00 7 1 -0.06 0.38 -0.22 0.06 -0.36 0.21 -0.03 0.19 -0.11 8 1 -0.06 -0.37 -0.22 -0.06 -0.36 -0.21 -0.03 -0.19 -0.11 9 1 0.22 0.02 0.34 0.24 0.05 0.49 0.12 0.00 0.17 10 1 -0.14 0.28 -0.14 -0.02 0.07 -0.03 -0.04 0.11 -0.04 11 1 -0.14 -0.28 -0.14 0.02 0.07 0.03 -0.04 -0.11 -0.04 12 1 0.22 -0.02 0.34 -0.24 0.05 -0.49 0.12 0.00 0.17 13 1 0.03 0.01 0.03 0.04 0.09 0.02 -0.04 -0.10 -0.03 14 1 0.03 -0.01 0.03 -0.04 0.09 -0.02 -0.04 0.10 -0.03 15 6 -0.03 0.00 -0.04 0.00 0.00 0.00 0.12 0.00 0.07 16 1 -0.11 0.00 -0.02 0.00 0.01 0.00 0.20 0.00 0.04 17 1 0.03 0.00 0.05 0.00 -0.01 0.00 0.01 0.00 -0.07 18 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.06 -0.04 0.06 19 1 -0.01 0.05 -0.06 0.03 0.00 -0.01 0.37 -0.36 0.21 20 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.06 0.04 0.06 21 1 -0.01 -0.05 -0.06 -0.03 0.00 0.01 0.37 0.36 0.21 22 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.12 0.03 -0.09 23 8 0.04 0.00 0.03 0.00 0.00 0.00 -0.12 -0.03 -0.09 37 38 39 A A A Frequencies -- 1212.4320 1234.4052 1291.4791 Red. masses -- 1.0765 1.1029 1.0918 Frc consts -- 0.9324 0.9901 1.0729 IR Inten -- 0.3119 5.0736 3.6911 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 -0.04 0.01 0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.01 0.03 5 6 0.00 0.00 0.00 0.02 0.00 -0.03 0.04 0.01 -0.03 6 6 0.00 0.00 0.00 -0.04 -0.01 0.03 0.02 0.00 -0.01 7 1 0.00 0.01 0.00 0.02 -0.17 0.09 -0.01 -0.02 0.01 8 1 0.00 0.01 0.00 0.02 0.17 0.09 0.01 -0.02 -0.01 9 1 0.00 0.00 0.00 0.01 0.02 -0.13 0.03 0.01 0.01 10 1 0.00 0.00 0.00 -0.15 0.22 -0.15 -0.09 0.42 -0.14 11 1 0.00 0.00 0.00 -0.15 -0.22 -0.15 0.09 0.42 0.14 12 1 0.00 0.00 0.00 0.01 -0.02 -0.13 -0.03 0.01 -0.01 13 1 0.00 0.00 0.00 0.25 0.44 0.28 -0.16 -0.49 -0.15 14 1 0.00 0.00 0.00 0.25 -0.44 0.28 0.16 -0.49 0.15 15 6 0.00 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.74 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 17 1 0.00 -0.65 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 18 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.01 -0.01 0.01 19 1 0.03 -0.08 0.02 0.11 -0.06 0.01 -0.02 0.06 -0.04 20 6 0.02 0.00 0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.01 21 1 -0.03 -0.08 -0.02 0.11 0.06 0.01 0.02 0.06 0.04 22 8 -0.01 0.01 0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1304.4738 1324.4288 1370.2844 Red. masses -- 1.2577 1.9215 1.3226 Frc consts -- 1.2610 1.9859 1.4632 IR Inten -- 0.5831 9.5578 0.8857 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 3 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 4 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 5 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 6 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 7 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.24 -0.13 8 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.24 0.13 9 1 0.01 0.00 0.00 0.06 -0.02 0.03 0.16 -0.01 0.28 10 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.36 0.17 11 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.36 -0.17 12 1 -0.01 0.00 0.00 0.06 0.02 0.03 -0.16 -0.01 -0.28 13 1 0.02 0.06 0.02 0.13 0.27 0.14 -0.13 -0.29 -0.13 14 1 -0.02 0.06 -0.02 0.13 -0.27 0.14 0.13 -0.29 0.13 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 6 0.06 -0.06 0.05 -0.02 0.02 0.00 0.00 0.00 0.00 19 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 20 6 -0.06 -0.06 -0.05 -0.02 -0.02 0.00 0.00 0.00 0.00 21 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 22 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.0867 1459.8378 1461.8130 Red. masses -- 1.5833 1.3461 2.8657 Frc consts -- 1.8417 1.6901 3.6080 IR Inten -- 2.7978 5.4441 59.4410 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 2 6 0.00 0.06 0.02 0.00 0.00 0.00 -0.01 -0.09 -0.05 3 6 0.06 -0.04 0.08 0.00 0.00 0.00 0.06 0.06 0.05 4 6 -0.06 0.05 -0.07 0.00 0.00 0.00 -0.01 -0.07 0.00 5 6 0.06 0.05 0.07 0.00 0.00 0.00 -0.01 0.07 0.00 6 6 -0.06 -0.04 -0.08 0.00 0.00 0.00 0.06 -0.06 0.05 7 1 0.06 -0.40 0.25 0.00 0.01 -0.01 -0.01 -0.12 0.09 8 1 -0.06 -0.40 -0.25 0.00 0.01 0.01 -0.01 0.12 0.09 9 1 -0.15 -0.05 -0.32 0.01 0.00 0.01 -0.18 0.04 -0.09 10 1 0.11 -0.24 0.08 -0.01 0.00 0.00 -0.02 0.19 -0.09 11 1 -0.11 -0.24 -0.08 0.01 0.00 0.00 -0.02 -0.19 -0.10 12 1 0.15 -0.05 0.32 -0.01 0.00 -0.01 -0.18 -0.04 -0.09 13 1 -0.06 -0.18 -0.09 0.01 0.01 0.01 -0.12 -0.24 -0.05 14 1 0.06 -0.18 0.09 -0.01 0.01 -0.01 -0.12 0.24 -0.05 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.03 16 1 0.00 0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 17 1 0.00 0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 18 6 0.00 0.00 0.00 0.04 -0.03 0.04 -0.07 0.23 -0.01 19 1 0.00 0.00 0.00 -0.10 0.15 -0.05 0.41 -0.16 0.18 20 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.23 -0.01 21 1 0.00 0.00 0.00 0.10 0.15 0.05 0.41 0.16 0.17 22 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 23 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 46 47 48 A A A Frequencies -- 1483.5901 1518.9985 1537.1974 Red. masses -- 1.8434 1.0987 1.1994 Frc consts -- 2.3905 1.4936 1.6699 IR Inten -- 8.7705 0.8313 9.6817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.03 -0.02 2 6 -0.02 0.12 -0.03 -0.01 -0.01 -0.02 0.00 -0.03 -0.02 3 6 0.06 0.00 0.13 0.00 0.01 0.01 0.00 0.01 0.02 4 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 5 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 6 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.00 -0.01 0.02 7 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.02 0.02 8 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.02 0.02 9 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.02 10 1 -0.12 0.10 -0.09 0.45 0.22 -0.01 0.44 0.23 -0.02 11 1 -0.12 -0.10 -0.09 -0.45 0.22 0.01 0.44 -0.23 -0.02 12 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.02 13 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 14 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 17 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 18 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 19 1 -0.03 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 20 6 0.01 0.03 0.00 0.00 0.00 0.00 0.01 0.05 0.00 21 1 -0.03 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 49 50 51 A A A Frequencies -- 1568.8469 1574.0293 1613.5346 Red. masses -- 2.9549 1.2038 3.8072 Frc consts -- 4.2850 1.7572 5.8400 IR Inten -- 18.9556 1.6894 1.7715 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.20 -0.09 0.00 0.04 -0.02 0.07 -0.12 0.21 2 6 -0.02 -0.20 -0.09 0.00 -0.04 -0.02 -0.07 -0.12 -0.21 3 6 0.03 0.08 0.10 0.01 0.02 0.02 0.08 0.09 0.21 4 6 0.02 -0.02 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.03 5 6 0.02 0.02 0.01 0.00 0.01 0.00 0.02 -0.01 0.03 6 6 0.03 -0.08 0.10 0.01 -0.02 0.02 -0.08 0.09 -0.21 7 1 0.01 -0.18 0.13 0.00 -0.03 0.03 0.00 0.44 -0.09 8 1 0.01 0.18 0.13 0.00 0.03 0.03 0.00 0.44 0.09 9 1 -0.03 0.09 0.00 0.00 0.02 0.00 -0.15 0.10 -0.25 10 1 -0.31 -0.01 -0.07 -0.05 0.00 -0.01 -0.21 0.00 -0.07 11 1 -0.31 0.01 -0.07 -0.05 0.00 -0.01 0.21 0.00 0.07 12 1 -0.03 -0.09 0.00 0.00 -0.02 0.00 0.15 0.10 0.25 13 1 -0.06 0.03 -0.26 -0.01 0.00 -0.04 0.03 -0.05 0.14 14 1 -0.06 -0.03 -0.27 -0.01 0.00 -0.04 -0.03 -0.05 -0.14 15 6 0.05 0.00 0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 16 1 -0.35 0.00 0.11 0.67 0.00 -0.19 0.00 0.00 0.00 17 1 -0.21 0.00 -0.33 0.38 0.00 0.57 0.00 0.00 0.00 18 6 0.00 -0.14 0.02 0.01 -0.04 0.01 -0.01 0.00 0.00 19 1 -0.09 0.05 -0.14 -0.04 0.02 -0.03 0.02 0.01 -0.02 20 6 0.00 0.14 0.02 0.01 0.04 0.01 0.01 0.00 0.00 21 1 -0.09 -0.05 -0.14 -0.04 -0.02 -0.03 -0.02 0.01 0.02 22 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2967.9575 3016.9525 3032.5705 Red. masses -- 1.0723 1.0611 1.0604 Frc consts -- 5.5652 5.6902 5.7455 IR Inten -- 204.1126 36.8116 76.4333 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 5 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 10 1 0.00 0.00 0.01 0.09 -0.14 -0.38 -0.10 0.16 0.43 11 1 0.00 0.00 0.01 -0.09 -0.14 0.38 -0.10 -0.16 0.43 12 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 13 1 0.01 0.00 0.00 0.52 -0.18 -0.15 0.48 -0.16 -0.14 14 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.48 0.16 -0.14 15 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.5996 3058.4560 3111.2811 Red. masses -- 1.1036 1.1036 1.0958 Frc consts -- 5.9838 6.0822 6.2499 IR Inten -- 3.1678 54.8009 41.0717 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 -0.01 -0.05 -0.04 0.00 0.05 0.00 0.00 0.00 5 6 -0.04 -0.01 0.05 -0.04 0.00 0.05 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 -0.11 0.20 0.53 0.10 -0.19 -0.48 0.00 0.00 0.00 11 1 0.11 0.20 -0.53 0.10 0.19 -0.48 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.37 -0.13 -0.09 0.43 -0.15 -0.11 0.00 0.00 0.00 14 1 -0.38 -0.13 0.09 0.43 0.15 -0.11 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3161.0662 3164.0797 3183.5372 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3919 6.4167 6.5149 IR Inten -- 17.9991 2.4146 29.7109 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.02 -0.02 -0.04 2 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 3 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.05 0.00 0.01 0.06 0.00 0.00 -0.03 0.00 7 1 -0.13 -0.16 -0.24 0.08 0.11 0.16 0.26 0.31 0.49 8 1 0.13 -0.16 0.24 0.08 -0.11 0.16 -0.26 0.31 -0.49 9 1 -0.08 0.62 0.03 -0.09 0.67 0.03 -0.04 0.31 0.02 10 1 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.00 0.01 11 1 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 12 1 0.09 0.62 -0.03 -0.09 -0.66 0.03 0.04 0.31 -0.02 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 14 1 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3199.3569 3241.0225 3260.3844 Red. masses -- 1.0968 1.0893 1.1028 Frc consts -- 6.6144 6.7416 6.9067 IR Inten -- 25.2496 0.3580 8.2396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.20 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.20 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 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 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 18 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 19 1 0.00 0.00 0.00 -0.21 -0.43 -0.51 0.20 0.44 0.51 20 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 21 1 0.00 0.00 0.00 0.21 -0.43 0.52 0.20 -0.44 0.51 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 924.061631806.692361946.02676 X 0.99964 0.00000 0.02688 Y 0.00000 1.00000 0.00000 Z -0.02688 0.00000 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) 0.09373 0.04794 0.04451 Rotational constants (GHZ): 1.95305 0.99892 0.92740 1 imaginary frequencies ignored. Zero-point vibrational energy 507942.3 (Joules/Mol) 121.40111 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.44 154.69 190.13 237.64 243.71 (Kelvin) 333.69 380.08 561.64 759.46 791.11 836.90 861.45 1007.25 1071.40 1121.85 1176.22 1176.76 1203.55 1221.07 1247.02 1331.29 1382.84 1383.34 1398.96 1450.26 1463.31 1474.80 1514.26 1543.23 1554.22 1598.58 1675.39 1709.09 1713.83 1725.58 1744.42 1776.03 1858.15 1876.84 1905.56 1971.53 2021.60 2100.38 2103.22 2134.55 2185.50 2211.68 2257.22 2264.67 2321.51 4270.22 4340.72 4363.19 4364.67 4400.43 4476.43 4548.06 4552.40 4580.39 4603.16 4663.10 4690.96 Zero-point correction= 0.193465 (Hartree/Particle) Thermal correction to Energy= 0.202945 Thermal correction to Enthalpy= 0.203889 Thermal correction to Gibbs Free Energy= 0.158504 Sum of electronic and zero-point Energies= -500.297150 Sum of electronic and thermal Energies= -500.287670 Sum of electronic and thermal Enthalpies= -500.286726 Sum of electronic and thermal Free Energies= -500.332111 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.350 36.673 95.522 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.573 30.711 24.990 Vibration 1 0.598 1.968 4.139 Vibration 2 0.606 1.943 3.313 Vibration 3 0.612 1.921 2.915 Vibration 4 0.624 1.885 2.490 Vibration 5 0.625 1.880 2.442 Vibration 6 0.653 1.792 1.864 Vibration 7 0.671 1.739 1.634 Vibration 8 0.758 1.491 0.999 Vibration 9 0.883 1.188 0.592 Vibration 10 0.905 1.140 0.544 Vibration 11 0.938 1.071 0.482 Vibration 12 0.957 1.034 0.452 Q Log10(Q) Ln(Q) Total Bot 0.124028D-72 -72.906480 -167.873374 Total V=0 0.120517D+17 16.081047 37.027979 Vib (Bot) 0.260752D-86 -86.583773 -199.366505 Vib (Bot) 1 0.292493D+01 0.466116 1.073272 Vib (Bot) 2 0.190596D+01 0.280113 0.644984 Vib (Bot) 3 0.154187D+01 0.188046 0.432993 Vib (Bot) 4 0.122203D+01 0.087084 0.200517 Vib (Bot) 5 0.118996D+01 0.075531 0.173917 Vib (Bot) 6 0.848498D+00 -0.071349 -0.164288 Vib (Bot) 7 0.733737D+00 -0.134460 -0.309605 Vib (Bot) 8 0.459794D+00 -0.337437 -0.776978 Vib (Bot) 9 0.303585D+00 -0.517720 -1.192093 Vib (Bot) 10 0.285449D+00 -0.544471 -1.253691 Vib (Bot) 11 0.261531D+00 -0.582477 -1.341202 Vib (Bot) 12 0.249715D+00 -0.602555 -1.387435 Vib (V=0) 0.253369D+03 2.403754 5.534848 Vib (V=0) 1 0.346736D+01 0.539999 1.243394 Vib (V=0) 2 0.247045D+01 0.392776 0.904400 Vib (V=0) 3 0.212091D+01 0.326522 0.751845 Vib (V=0) 4 0.182037D+01 0.260159 0.599038 Vib (V=0) 5 0.179073D+01 0.253031 0.582626 Vib (V=0) 6 0.148486D+01 0.171685 0.395320 Vib (V=0) 7 0.138790D+01 0.142359 0.327793 Vib (V=0) 8 0.117927D+01 0.071614 0.164897 Vib (V=0) 9 0.108495D+01 0.035409 0.081532 Vib (V=0) 10 0.107574D+01 0.031709 0.073013 Vib (V=0) 11 0.106427D+01 0.027051 0.062287 Vib (V=0) 12 0.105889D+01 0.024851 0.057221 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645228D+06 5.809713 13.377359 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007731 -0.000000181 -0.000000367 2 6 0.000002888 -0.000001306 0.000001449 3 6 0.000004776 0.000001495 0.000003588 4 6 -0.000004092 -0.000000861 0.000006252 5 6 0.000000150 0.000000221 0.000006073 6 6 -0.000002388 0.000001277 0.000006109 7 1 0.000007777 -0.000000251 0.000000154 8 1 0.000007442 -0.000000165 0.000000349 9 1 -0.000000787 -0.000000275 0.000003911 10 1 -0.000005080 -0.000000011 0.000005354 11 1 -0.000005058 0.000000306 0.000005317 12 1 0.000002632 -0.000000176 0.000001162 13 1 -0.000000883 0.000000288 0.000008797 14 1 -0.000000828 -0.000000308 0.000009218 15 6 -0.000004843 -0.000001236 -0.000018587 16 1 0.000003678 0.000000941 -0.000010785 17 1 -0.000000615 -0.000000074 -0.000011361 18 6 -0.000001695 0.000003996 0.000001767 19 1 -0.000003042 0.000001378 -0.000003925 20 6 0.000013656 -0.000002330 -0.000004943 21 1 -0.000006856 -0.000000080 -0.000000821 22 8 -0.000014162 -0.000001981 -0.000004038 23 8 -0.000000400 -0.000000667 -0.000004672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018587 RMS 0.000005174 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013324 RMS 0.000001596 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 --- -0.03030 0.00073 0.00196 0.00351 0.00469 Eigenvalues --- 0.01306 0.01316 0.01412 0.01609 0.01919 Eigenvalues --- 0.02129 0.02353 0.02528 0.02959 0.02987 Eigenvalues --- 0.03502 0.04059 0.04217 0.04447 0.04618 Eigenvalues --- 0.04957 0.05238 0.05352 0.05412 0.07165 Eigenvalues --- 0.07388 0.08131 0.08408 0.08453 0.09095 Eigenvalues --- 0.09933 0.10492 0.10649 0.11642 0.11814 Eigenvalues --- 0.11888 0.13288 0.14282 0.18220 0.19497 Eigenvalues --- 0.24535 0.25586 0.26790 0.27971 0.28411 Eigenvalues --- 0.31373 0.31981 0.32378 0.33009 0.33229 Eigenvalues --- 0.33248 0.33667 0.34743 0.35409 0.35413 Eigenvalues --- 0.35819 0.35991 0.37114 0.37117 0.40583 Eigenvalues --- 0.42542 0.43473 0.44344 Eigenvectors required to have negative eigenvalues: R16 R8 D73 D75 D78 1 -0.56832 -0.56820 0.17367 -0.17365 -0.15287 D82 D5 D11 D44 D17 1 0.15286 0.12123 -0.12122 -0.11544 0.11544 Angle between quadratic step and forces= 75.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014725 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66736 0.00000 0.00000 0.00000 0.00000 2.66736 R2 2.61296 0.00000 0.00000 -0.00001 -0.00001 2.61295 R3 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61295 0.00000 0.00000 0.00001 0.00001 2.61295 R5 2.05429 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.86245 0.00000 0.00000 0.00001 0.00001 2.86246 R7 2.05779 0.00000 0.00000 0.00000 0.00000 2.05779 R8 4.34905 0.00000 0.00000 -0.00021 -0.00021 4.34884 R9 2.94362 0.00000 0.00000 0.00000 0.00000 2.94362 R10 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 R11 2.07625 0.00000 0.00000 0.00000 0.00000 2.07625 R12 2.86246 0.00000 0.00000 -0.00001 -0.00001 2.86246 R13 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 R14 2.07624 0.00000 0.00000 0.00000 0.00000 2.07625 R15 2.05779 0.00000 0.00000 0.00000 0.00000 2.05779 R16 4.34876 0.00000 0.00000 0.00011 0.00011 4.34886 R17 2.06664 0.00000 0.00000 -0.00001 -0.00001 2.06663 R18 2.08720 0.00000 0.00000 0.00001 0.00001 2.08721 R19 2.68421 0.00000 0.00000 -0.00001 -0.00001 2.68420 R20 2.68423 0.00000 0.00000 -0.00003 -0.00003 2.68420 R21 2.04349 0.00000 0.00000 0.00001 0.00001 2.04349 R22 2.61384 0.00000 0.00000 0.00001 0.00001 2.61384 R23 2.63209 0.00000 0.00000 0.00003 0.00003 2.63212 R24 2.04350 0.00000 0.00000 0.00000 0.00000 2.04349 R25 2.63215 -0.00001 0.00000 -0.00003 -0.00003 2.63212 A1 2.06892 0.00000 0.00000 0.00001 0.00001 2.06893 A2 2.09031 0.00000 0.00000 0.00000 0.00000 2.09030 A3 2.09668 0.00000 0.00000 0.00000 0.00000 2.09668 A4 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A5 2.09030 0.00000 0.00000 0.00000 0.00000 2.09030 A6 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A7 2.10640 0.00000 0.00000 -0.00002 -0.00002 2.10638 A8 2.07695 0.00000 0.00000 -0.00002 -0.00002 2.07693 A9 1.69860 0.00000 0.00000 0.00003 0.00003 1.69863 A10 2.02354 0.00000 0.00000 -0.00001 -0.00001 2.02353 A11 1.64326 0.00000 0.00000 0.00006 0.00006 1.64332 A12 1.73638 0.00000 0.00000 0.00003 0.00003 1.73641 A13 1.96913 0.00000 0.00000 0.00000 0.00000 1.96913 A14 1.92253 0.00000 0.00000 0.00000 0.00000 1.92253 A15 1.88607 0.00000 0.00000 -0.00001 -0.00001 1.88606 A16 1.93678 0.00000 0.00000 0.00000 0.00000 1.93678 A17 1.90565 0.00000 0.00000 0.00001 0.00001 1.90566 A18 1.83826 0.00000 0.00000 0.00001 0.00001 1.83827 A19 1.96913 0.00000 0.00000 0.00000 0.00000 1.96913 A20 1.93677 0.00000 0.00000 0.00000 0.00000 1.93677 A21 1.90566 0.00000 0.00000 0.00000 0.00000 1.90566 A22 1.92254 0.00000 0.00000 -0.00001 -0.00001 1.92253 A23 1.88605 0.00000 0.00000 0.00001 0.00001 1.88606 A24 1.83828 0.00000 0.00000 -0.00001 -0.00001 1.83827 A25 2.10635 0.00000 0.00000 0.00003 0.00003 2.10638 A26 2.07693 0.00000 0.00000 0.00001 0.00001 2.07693 A27 1.69869 0.00000 0.00000 -0.00006 -0.00006 1.69863 A28 2.02352 0.00000 0.00000 0.00001 0.00001 2.02353 A29 1.64334 0.00000 0.00000 -0.00003 -0.00003 1.64331 A30 1.73643 0.00000 0.00000 -0.00001 -0.00001 1.73641 A31 1.93004 0.00000 0.00000 0.00002 0.00002 1.93005 A32 1.91218 0.00000 0.00000 -0.00002 -0.00002 1.91216 A33 1.91215 0.00000 0.00000 0.00001 0.00001 1.91216 A34 1.91792 0.00000 0.00000 0.00001 0.00001 1.91793 A35 1.91791 0.00000 0.00000 0.00001 0.00001 1.91793 A36 1.87275 0.00000 0.00000 -0.00002 -0.00002 1.87273 A37 1.54502 0.00000 0.00000 0.00013 0.00013 1.54515 A38 1.86837 0.00000 0.00000 0.00003 0.00003 1.86840 A39 1.78534 0.00000 0.00000 -0.00004 -0.00004 1.78530 A40 2.22122 0.00000 0.00000 -0.00005 -0.00005 2.22117 A41 2.03255 0.00000 0.00000 0.00001 0.00001 2.03256 A42 1.90164 0.00000 0.00000 -0.00003 -0.00003 1.90162 A43 1.86842 0.00000 0.00000 -0.00003 -0.00003 1.86839 A44 1.54521 0.00000 0.00000 -0.00006 -0.00006 1.54515 A45 1.78539 0.00000 0.00000 -0.00009 -0.00009 1.78530 A46 2.22114 0.00000 0.00000 0.00003 0.00003 2.22117 A47 1.90162 0.00000 0.00000 0.00000 0.00000 1.90162 A48 2.03250 0.00000 0.00000 0.00006 0.00006 2.03256 A49 1.84745 0.00000 0.00000 -0.00008 -0.00008 1.84737 A50 1.84744 -0.00001 0.00000 -0.00007 -0.00007 1.84737 D1 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D2 2.89320 0.00000 0.00000 0.00002 0.00002 2.89323 D3 -2.89325 0.00000 0.00000 0.00002 0.00002 -2.89322 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.58056 0.00000 0.00000 -0.00008 -0.00008 0.58048 D6 -2.98744 0.00000 0.00000 0.00005 0.00005 -2.98739 D7 -1.15223 0.00000 0.00000 -0.00001 -0.00001 -1.15224 D8 -2.81036 0.00000 0.00000 -0.00005 -0.00005 -2.81041 D9 -0.09517 0.00000 0.00000 0.00007 0.00007 -0.09510 D10 1.74004 0.00000 0.00000 0.00001 0.00001 1.74005 D11 -0.58041 0.00000 0.00000 -0.00008 -0.00008 -0.58049 D12 2.98733 0.00000 0.00000 0.00006 0.00006 2.98739 D13 1.15223 0.00000 0.00000 0.00001 0.00001 1.15224 D14 2.81046 0.00000 0.00000 -0.00005 -0.00005 2.81041 D15 0.09502 0.00000 0.00000 0.00009 0.00009 0.09510 D16 -1.74008 0.00000 0.00000 0.00003 0.00003 -1.74005 D17 0.54988 0.00000 0.00000 0.00014 0.00014 0.55002 D18 2.72479 0.00000 0.00000 0.00013 0.00013 2.72492 D19 -1.55877 0.00000 0.00000 0.00014 0.00014 -1.55863 D20 -3.00546 0.00000 0.00000 0.00001 0.00001 -3.00545 D21 -0.83056 0.00000 0.00000 0.00000 0.00000 -0.83056 D22 1.16908 0.00000 0.00000 0.00000 0.00000 1.16908 D23 -1.21379 0.00000 0.00000 0.00007 0.00007 -1.21372 D24 0.96112 0.00000 0.00000 0.00006 0.00006 0.96118 D25 2.96075 0.00000 0.00000 0.00007 0.00007 2.96082 D26 3.03990 0.00000 0.00000 0.00005 0.00005 3.03995 D27 -0.99650 0.00000 0.00000 0.00005 0.00005 -0.99645 D28 1.00177 0.00000 0.00000 0.00001 0.00001 1.00178 D29 -1.11949 0.00000 0.00000 0.00004 0.00004 -1.11945 D30 1.12729 0.00000 0.00000 0.00004 0.00004 1.12733 D31 3.12556 0.00000 0.00000 0.00000 0.00000 3.12557 D32 0.92570 0.00000 0.00000 0.00005 0.00005 0.92575 D33 -3.11070 0.00000 0.00000 0.00005 0.00005 -3.11066 D34 -1.11243 0.00000 0.00000 0.00001 0.00001 -1.11242 D35 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D36 2.16726 0.00000 0.00000 -0.00017 -0.00017 2.16709 D37 -2.09725 0.00000 0.00000 -0.00018 -0.00018 -2.09743 D38 -2.16693 0.00000 0.00000 -0.00016 -0.00016 -2.16709 D39 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D40 2.01884 0.00000 0.00000 -0.00018 -0.00018 2.01867 D41 2.09760 0.00000 0.00000 -0.00017 -0.00017 2.09743 D42 -2.01848 0.00000 0.00000 -0.00018 -0.00018 -2.01866 D43 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D44 -0.55016 0.00000 0.00000 0.00014 0.00014 -0.55002 D45 3.00543 0.00000 0.00000 0.00002 0.00002 3.00545 D46 1.21366 0.00000 0.00000 0.00005 0.00005 1.21371 D47 -2.72506 0.00000 0.00000 0.00015 0.00015 -2.72492 D48 0.83052 0.00000 0.00000 0.00003 0.00003 0.83055 D49 -0.96124 0.00000 0.00000 0.00006 0.00006 -0.96119 D50 1.55847 0.00000 0.00000 0.00015 0.00015 1.55863 D51 -1.16912 0.00000 0.00000 0.00003 0.00003 -1.16909 D52 -2.96089 0.00000 0.00000 0.00007 0.00007 -2.96083 D53 0.99638 0.00000 0.00000 0.00006 0.00006 0.99644 D54 -3.04003 0.00000 0.00000 0.00007 0.00007 -3.03996 D55 -1.00190 0.00000 0.00000 0.00011 0.00011 -1.00179 D56 -1.12739 0.00000 0.00000 0.00005 0.00005 -1.12734 D57 1.11939 0.00000 0.00000 0.00005 0.00005 1.11944 D58 -3.12567 0.00000 0.00000 0.00010 0.00010 -3.12557 D59 3.11060 0.00000 0.00000 0.00005 0.00005 3.11065 D60 -0.92581 0.00000 0.00000 0.00005 0.00005 -0.92576 D61 1.11232 0.00000 0.00000 0.00010 0.00010 1.11242 D62 -2.37390 0.00000 0.00000 -0.00058 -0.00058 -2.37447 D63 1.78543 0.00000 0.00000 -0.00059 -0.00059 1.78484 D64 -0.29928 0.00000 0.00000 -0.00059 -0.00059 -0.29988 D65 2.37400 0.00000 0.00000 0.00048 0.00048 2.37448 D66 -1.78535 0.00000 0.00000 0.00051 0.00051 -1.78484 D67 0.29937 0.00000 0.00000 0.00051 0.00051 0.29988 D68 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00000 D69 -1.77181 0.00000 0.00000 0.00003 0.00003 -1.77178 D70 1.91869 0.00000 0.00000 -0.00018 -0.00018 1.91851 D71 1.77168 0.00000 0.00000 0.00011 0.00011 1.77180 D72 -0.00019 0.00000 0.00000 0.00020 0.00020 0.00001 D73 -2.59288 0.00000 0.00000 0.00000 0.00000 -2.59288 D74 -1.91849 0.00000 0.00000 -0.00002 -0.00002 -1.91851 D75 2.59282 0.00000 0.00000 0.00007 0.00007 2.59289 D76 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D77 -2.15971 0.00000 0.00000 -0.00024 -0.00024 -2.15995 D78 2.47363 0.00000 0.00000 -0.00037 -0.00037 2.47325 D79 -0.18597 0.00000 0.00000 -0.00023 -0.00023 -0.18620 D80 2.15957 0.00000 0.00000 0.00037 0.00037 2.15994 D81 0.18576 0.00000 0.00000 0.00044 0.00044 0.18620 D82 -2.47354 0.00000 0.00000 0.00027 0.00027 -2.47326 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000886 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-4.332339D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4115 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3827 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3827 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5147 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0889 -DE/DX = 0.0 ! ! R8 R(3,18) 2.3014 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5577 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0984 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0987 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5148 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0984 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0987 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0889 -DE/DX = 0.0 ! ! R16 R(6,20) 2.3013 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0936 -DE/DX = 0.0 ! ! R18 R(15,17) 1.1045 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4204 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4204 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0814 -DE/DX = 0.0 ! ! R22 R(18,20) 1.3832 -DE/DX = 0.0 ! ! R23 R(18,23) 1.3928 -DE/DX = 0.0 ! ! R24 R(20,21) 1.0814 -DE/DX = 0.0 ! ! R25 R(20,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5402 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7657 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1311 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5416 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7654 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1305 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.6879 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.0004 -DE/DX = 0.0 ! ! A9 A(2,3,18) 97.3225 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.9403 -DE/DX = 0.0 ! ! A11 A(4,3,18) 94.1518 -DE/DX = 0.0 ! ! A12 A(9,3,18) 99.4871 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.823 -DE/DX = 0.0 ! ! A14 A(3,4,10) 110.1526 -DE/DX = 0.0 ! ! A15 A(3,4,14) 108.064 -DE/DX = 0.0 ! ! A16 A(5,4,10) 110.9693 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.1859 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.3246 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.823 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.9688 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.1861 -DE/DX = 0.0 ! ! A22 A(6,5,11) 110.1531 -DE/DX = 0.0 ! ! A23 A(6,5,13) 108.0626 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.3258 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.6849 -DE/DX = 0.0 ! ! A26 A(1,6,12) 118.9991 -DE/DX = 0.0 ! ! A27 A(1,6,20) 97.3278 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.9393 -DE/DX = 0.0 ! ! A29 A(5,6,20) 94.1565 -DE/DX = 0.0 ! ! A30 A(12,6,20) 99.4899 -DE/DX = 0.0 ! ! A31 A(16,15,17) 110.5829 -DE/DX = 0.0 ! ! A32 A(16,15,22) 109.5601 -DE/DX = 0.0 ! ! A33 A(16,15,23) 109.5582 -DE/DX = 0.0 ! ! A34 A(17,15,22) 109.8885 -DE/DX = 0.0 ! ! A35 A(17,15,23) 109.8884 -DE/DX = 0.0 ! ! A36 A(22,15,23) 107.3009 -DE/DX = 0.0 ! ! A37 A(3,18,19) 88.5233 -DE/DX = 0.0 ! ! A38 A(3,18,20) 107.0495 -DE/DX = 0.0 ! ! A39 A(3,18,23) 102.2924 -DE/DX = 0.0 ! ! A40 A(19,18,20) 127.2668 -DE/DX = 0.0 ! ! A41 A(19,18,23) 116.4568 -DE/DX = 0.0 ! ! A42 A(20,18,23) 108.9561 -DE/DX = 0.0 ! ! A43 A(6,20,18) 107.0525 -DE/DX = 0.0 ! ! A44 A(6,20,21) 88.5343 -DE/DX = 0.0 ! ! A45 A(6,20,22) 102.2951 -DE/DX = 0.0 ! ! A46 A(18,20,21) 127.262 -DE/DX = 0.0 ! ! A47 A(18,20,22) 108.9547 -DE/DX = 0.0 ! ! A48 A(21,20,22) 116.4537 -DE/DX = 0.0 ! ! A49 A(15,22,20) 105.8511 -DE/DX = 0.0 ! ! A50 A(15,23,18) 105.8508 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0024 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 165.7684 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.7708 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.2635 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -171.1676 -DE/DX = 0.0 ! ! D7 D(2,1,6,20) -66.0181 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -161.0216 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -5.4526 -DE/DX = 0.0 ! ! D10 D(7,1,6,20) 99.6969 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.2551 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 171.1615 -DE/DX = 0.0 ! ! D13 D(1,2,3,18) 66.0181 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 161.0275 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 5.4441 -DE/DX = 0.0 ! ! D16 D(8,2,3,18) -99.6993 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 31.5059 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 156.1187 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -89.3107 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -172.2002 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -47.5874 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 66.9832 -DE/DX = 0.0 ! ! D23 D(18,3,4,5) -69.5449 -DE/DX = 0.0 ! ! D24 D(18,3,4,10) 55.0679 -DE/DX = 0.0 ! ! D25 D(18,3,4,14) 169.6385 -DE/DX = 0.0 ! ! D26 D(2,3,18,19) 174.1736 -DE/DX = 0.0 ! ! D27 D(2,3,18,20) -57.0953 -DE/DX = 0.0 ! ! D28 D(2,3,18,23) 57.3971 -DE/DX = 0.0 ! ! D29 D(4,3,18,19) -64.142 -DE/DX = 0.0 ! ! D30 D(4,3,18,20) 64.5891 -DE/DX = 0.0 ! ! D31 D(4,3,18,23) 179.0815 -DE/DX = 0.0 ! ! D32 D(9,3,18,19) 53.0386 -DE/DX = 0.0 ! ! D33 D(9,3,18,20) -178.2302 -DE/DX = 0.0 ! ! D34 D(9,3,18,23) -63.7378 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0093 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 124.1749 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -120.1637 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -124.1559 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) 0.0097 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 115.6711 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 120.1838 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -115.6506 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0109 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -31.5219 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) 172.1982 -DE/DX = 0.0 ! ! D46 D(4,5,6,20) 69.5375 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) -156.1346 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 47.5856 -DE/DX = 0.0 ! ! D49 D(11,5,6,20) -55.0751 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 89.294 -DE/DX = 0.0 ! ! D51 D(13,5,6,12) -66.9859 -DE/DX = 0.0 ! ! D52 D(13,5,6,20) -169.6466 -DE/DX = 0.0 ! ! D53 D(1,6,20,18) 57.0886 -DE/DX = 0.0 ! ! D54 D(1,6,20,21) -174.1806 -DE/DX = 0.0 ! ! D55 D(1,6,20,22) -57.4046 -DE/DX = 0.0 ! ! D56 D(5,6,20,18) -64.5945 -DE/DX = 0.0 ! ! D57 D(5,6,20,21) 64.1363 -DE/DX = 0.0 ! ! D58 D(5,6,20,22) -179.0877 -DE/DX = 0.0 ! ! D59 D(12,6,20,18) 178.2243 -DE/DX = 0.0 ! ! D60 D(12,6,20,21) -53.0449 -DE/DX = 0.0 ! ! D61 D(12,6,20,22) 63.7311 -DE/DX = 0.0 ! ! D62 D(16,15,22,20) -136.0144 -DE/DX = 0.0 ! ! D63 D(17,15,22,20) 102.2977 -DE/DX = 0.0 ! ! D64 D(23,15,22,20) -17.1478 -DE/DX = 0.0 ! ! D65 D(16,15,23,18) 136.0202 -DE/DX = 0.0 ! ! D66 D(17,15,23,18) -102.2931 -DE/DX = 0.0 ! ! D67 D(22,15,23,18) 17.1524 -DE/DX = 0.0 ! ! D68 D(3,18,20,6) 0.0038 -DE/DX = 0.0 ! ! D69 D(3,18,20,21) -101.5172 -DE/DX = 0.0 ! ! D70 D(3,18,20,22) 109.9328 -DE/DX = 0.0 ! ! D71 D(19,18,20,6) 101.51 -DE/DX = 0.0 ! ! D72 D(19,18,20,21) -0.0111 -DE/DX = 0.0 ! ! D73 D(19,18,20,22) -148.5611 -DE/DX = 0.0 ! ! D74 D(23,18,20,6) -109.9213 -DE/DX = 0.0 ! ! D75 D(23,18,20,21) 148.5576 -DE/DX = 0.0 ! ! D76 D(23,18,20,22) 0.0077 -DE/DX = 0.0 ! ! D77 D(3,18,23,15) -123.7422 -DE/DX = 0.0 ! ! D78 D(19,18,23,15) 141.7283 -DE/DX = 0.0 ! ! D79 D(20,18,23,15) -10.6553 -DE/DX = 0.0 ! ! D80 D(6,20,22,15) 123.7341 -DE/DX = 0.0 ! ! D81 D(18,20,22,15) 10.6433 -DE/DX = 0.0 ! ! 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0000467|||@ THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 0 days 0 hours 5 minutes 10.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 06 16:51:17 2017.