Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8424. 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 30-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\TS New\Part3 Endo TS 6 31 new.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=(connectivity) genc hk ---------------------------------------------------------------------- 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 0.58384 -2.36008 0.77842 C -0.27366 -1.3055 1.40557 C -0.27366 -1.3055 -1.40557 C 0.58384 -2.36008 -0.77842 H 1.60631 -2.41946 1.17076 H 0.04149 -3.22698 1.16784 H 1.60631 -2.41946 -1.17076 H 0.04149 -3.22698 -1.16784 C 0.94052 0.37139 0.66136 H 1.9478 0.30688 1.08831 C 0.94052 0.37139 -0.66136 H 1.9478 0.30688 -1.08831 H -0.30737 -1.27972 -2.49744 H -0.30737 -1.27972 2.49744 C -1.47043 -0.96724 -0.66962 H -2.36798 -0.9079 -1.27856 C -1.47043 -0.96724 0.66962 H -2.36798 -0.9079 1.27856 C 0.18069 1.48002 -1.14875 C 0.18069 1.48002 1.14875 O -0.03013 1.92372 -2.24093 O -0.03013 1.92372 2.24093 O -0.11123 2.20647 0. Add virtual bond connecting atoms C9 and C2 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and C3 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4969 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5568 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0968 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.0942 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.2 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0927 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.4451 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4969 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.2 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0927 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.4451 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0968 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.0942 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0959 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3227 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4297 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0959 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.4297 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0862 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3392 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0862 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.1976 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.3902 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.1976 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.3902 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.7692 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 114.9801 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 97.1874 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.9605 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.8482 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.9695 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 94.5375 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 116.9324 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 115.2103 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 109.6983 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 96.1061 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 118.543 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 94.5375 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 116.9324 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 115.2103 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 109.6983 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 96.1061 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 118.543 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 114.7692 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.9605 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.8482 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 114.9801 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 97.1874 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.9695 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 109.3056 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 109.7719 calculate D2E/DX2 analytically ! ! A27 A(2,9,20) 100.5109 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 112.9279 calculate D2E/DX2 analytically ! ! A29 A(10,9,20) 113.6607 calculate D2E/DX2 analytically ! ! A30 A(11,9,20) 109.9322 calculate D2E/DX2 analytically ! ! A31 A(3,11,9) 109.7719 calculate D2E/DX2 analytically ! ! A32 A(3,11,12) 109.3056 calculate D2E/DX2 analytically ! ! A33 A(3,11,19) 100.5109 calculate D2E/DX2 analytically ! ! A34 A(9,11,12) 112.9279 calculate D2E/DX2 analytically ! ! A35 A(9,11,19) 109.9322 calculate D2E/DX2 analytically ! ! A36 A(12,11,19) 113.6607 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 114.3051 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 120.6154 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 124.0967 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 120.6154 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 114.3051 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 124.0967 calculate D2E/DX2 analytically ! ! A43 A(11,19,21) 133.7704 calculate D2E/DX2 analytically ! ! A44 A(11,19,23) 103.5986 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 121.5365 calculate D2E/DX2 analytically ! ! A46 A(9,20,22) 133.7704 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 103.5986 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 121.5365 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 111.4485 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -65.7738 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.4182 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 33.1603 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 64.737 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -50.071 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 163.6711 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 177.2742 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 62.4662 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -83.7916 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 132.4389 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -108.8544 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -132.4389 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 118.7067 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 108.8544 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -118.7067 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -62.7406 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 61.6316 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,20) 177.4259 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,10) 57.991 calculate D2E/DX2 analytically ! ! D23 D(14,2,9,11) -177.6368 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,20) -61.8425 calculate D2E/DX2 analytically ! ! D25 D(17,2,9,10) -178.7302 calculate D2E/DX2 analytically ! ! D26 D(17,2,9,11) -54.358 calculate D2E/DX2 analytically ! ! D27 D(17,2,9,20) 61.4363 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,15) -35.2474 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,18) 133.8632 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,15) 62.7022 calculate D2E/DX2 analytically ! ! D31 D(9,2,17,18) -128.1872 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,15) 179.0667 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,18) -11.8227 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 65.7738 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -64.737 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) -177.2742 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -179.4182 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 50.071 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -62.4662 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -33.1603 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) -163.6711 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 83.7916 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -61.6316 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 62.7406 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,19) -177.4259 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,9) 177.6368 calculate D2E/DX2 analytically ! ! D47 D(13,3,11,12) -57.991 calculate D2E/DX2 analytically ! ! D48 D(13,3,11,19) 61.8425 calculate D2E/DX2 analytically ! ! D49 D(15,3,11,9) 54.358 calculate D2E/DX2 analytically ! ! D50 D(15,3,11,12) 178.7302 calculate D2E/DX2 analytically ! ! D51 D(15,3,11,19) -61.4363 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,16) -133.8632 calculate D2E/DX2 analytically ! ! D53 D(4,3,15,17) 35.2474 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,16) 128.1872 calculate D2E/DX2 analytically ! ! D55 D(11,3,15,17) -62.7022 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,16) 11.8227 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,17) -179.0667 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) 0.0 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) -122.2427 calculate D2E/DX2 analytically ! ! D60 D(2,9,11,19) 109.6672 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,3) 122.2427 calculate D2E/DX2 analytically ! ! D62 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,19) -128.0901 calculate D2E/DX2 analytically ! ! D64 D(20,9,11,3) -109.6672 calculate D2E/DX2 analytically ! ! D65 D(20,9,11,12) 128.0901 calculate D2E/DX2 analytically ! ! D66 D(20,9,11,19) 0.0 calculate D2E/DX2 analytically ! ! D67 D(2,9,20,22) 69.4303 calculate D2E/DX2 analytically ! ! D68 D(2,9,20,23) -122.8979 calculate D2E/DX2 analytically ! ! D69 D(10,9,20,22) -47.2108 calculate D2E/DX2 analytically ! ! D70 D(10,9,20,23) 120.461 calculate D2E/DX2 analytically ! ! D71 D(11,9,20,22) -174.8955 calculate D2E/DX2 analytically ! ! D72 D(11,9,20,23) -7.2237 calculate D2E/DX2 analytically ! ! D73 D(3,11,19,21) -69.4303 calculate D2E/DX2 analytically ! ! D74 D(3,11,19,23) 122.8979 calculate D2E/DX2 analytically ! ! D75 D(9,11,19,21) 174.8955 calculate D2E/DX2 analytically ! ! D76 D(9,11,19,23) 7.2237 calculate D2E/DX2 analytically ! ! D77 D(12,11,19,21) 47.2108 calculate D2E/DX2 analytically ! ! D78 D(12,11,19,23) -120.461 calculate D2E/DX2 analytically ! ! D79 D(3,15,17,2) 0.0 calculate D2E/DX2 analytically ! ! D80 D(3,15,17,18) -168.0001 calculate D2E/DX2 analytically ! ! D81 D(16,15,17,2) 168.0001 calculate D2E/DX2 analytically ! ! D82 D(16,15,17,18) 0.0 calculate D2E/DX2 analytically ! ! D83 D(11,19,23,20) -12.1166 calculate D2E/DX2 analytically ! ! D84 D(21,19,23,20) 178.3055 calculate D2E/DX2 analytically ! ! D85 D(9,20,23,19) 12.1166 calculate D2E/DX2 analytically ! ! D86 D(22,20,23,19) -178.3055 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 0.583837 -2.360077 0.778416 2 6 0 -0.273656 -1.305496 1.405571 3 6 0 -0.273656 -1.305496 -1.405571 4 6 0 0.583837 -2.360077 -0.778416 5 1 0 1.606309 -2.419460 1.170758 6 1 0 0.041489 -3.226985 1.167843 7 1 0 1.606309 -2.419460 -1.170758 8 1 0 0.041489 -3.226985 -1.167843 9 6 0 0.940516 0.371388 0.661363 10 1 0 1.947803 0.306879 1.088309 11 6 0 0.940516 0.371388 -0.661363 12 1 0 1.947803 0.306879 -1.088309 13 1 0 -0.307365 -1.279720 -2.497436 14 1 0 -0.307365 -1.279720 2.497436 15 6 0 -1.470432 -0.967237 -0.669622 16 1 0 -2.367979 -0.907897 -1.278557 17 6 0 -1.470432 -0.967237 0.669622 18 1 0 -2.367979 -0.907897 1.278557 19 6 0 0.180688 1.480018 -1.148747 20 6 0 0.180688 1.480018 1.148747 21 8 0 -0.030134 1.923716 -2.240930 22 8 0 -0.030134 1.923716 2.240930 23 8 0 -0.111225 2.206471 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496917 0.000000 3 C 2.572399 2.811143 0.000000 4 C 1.556832 2.572399 1.496917 0.000000 5 H 1.096771 2.197799 3.378263 2.201875 0.000000 6 H 1.094223 1.961620 3.227057 2.198543 1.760899 7 H 2.201875 3.378263 2.197799 1.096771 2.341516 8 H 2.198543 3.227057 1.961620 1.094223 2.927424 9 C 2.757140 2.200000 2.925469 3.108228 2.914034 10 H 3.011493 2.763203 3.708649 3.529550 2.748880 11 C 3.108228 2.925469 2.200000 2.757140 3.404229 12 H 3.529550 3.708649 2.763203 3.011493 3.557095 13 H 3.562670 3.903238 1.092689 2.217305 4.291480 14 H 2.217305 1.092689 3.903238 3.562670 2.592533 15 C 2.873472 2.419322 1.445100 2.484323 3.868112 16 H 3.879844 3.427655 2.135511 3.327490 4.907029 17 C 2.484323 1.445100 2.419322 2.873472 3.438957 18 H 3.327490 2.135511 3.427655 3.879844 4.253400 19 C 4.315416 3.806580 2.833985 3.878918 4.755883 20 C 3.878918 2.833985 3.806580 4.315416 4.151964 21 O 5.276770 4.876893 3.344389 4.568019 5.760273 22 O 4.568019 3.344389 4.876893 5.276770 4.763024 23 O 4.684272 3.786281 3.786281 4.684272 5.071473 6 7 8 9 10 6 H 0.000000 7 H 2.927424 0.000000 8 H 2.335685 1.760899 0.000000 9 C 3.743402 3.404229 4.135520 0.000000 10 H 4.016037 3.557095 4.605697 1.095934 0.000000 11 C 4.135520 2.914034 3.743402 1.322725 2.019935 12 H 4.605697 2.748880 4.016037 2.019935 2.176618 13 H 4.165069 2.592533 2.383560 3.776423 4.523345 14 H 2.383560 4.291480 4.165069 2.766682 3.096566 15 C 3.281561 3.438957 2.764161 3.062044 4.049448 16 H 4.143498 4.253400 3.346037 4.043019 5.069883 17 C 2.764161 3.868112 3.281561 2.757655 3.671921 18 H 3.346037 4.907029 4.143498 3.600506 4.487522 19 C 5.248031 4.151964 4.709099 2.254528 3.082753 20 C 4.709099 4.755883 5.248031 1.429665 2.121934 21 O 6.176940 4.763024 5.261784 3.431500 4.196455 22 O 5.261784 5.760273 6.176940 2.418041 2.802666 23 O 5.559642 5.071473 5.559642 2.216098 3.005406 11 12 13 14 15 11 C 0.000000 12 H 1.095934 0.000000 13 H 2.766682 3.096566 0.000000 14 H 3.776423 4.523345 4.994871 0.000000 15 C 2.757655 3.671921 2.188897 3.388307 0.000000 16 H 3.600506 4.487522 2.422818 4.317697 1.086238 17 C 3.062044 4.049448 3.388307 2.188897 1.339245 18 H 4.043019 5.069883 4.317697 2.422818 2.145814 19 C 1.429665 2.121934 3.110194 4.598803 2.990788 20 C 2.254528 3.082753 4.598803 3.110194 3.467235 21 O 2.418041 2.802666 3.225625 5.726340 3.591808 22 O 3.431500 4.196455 5.726340 3.225625 4.347803 23 O 2.216098 3.005406 4.292923 4.292923 3.516854 16 17 18 19 20 16 H 0.000000 17 C 2.145814 0.000000 18 H 2.557115 1.086238 0.000000 19 C 3.494952 3.467235 4.253192 0.000000 20 C 4.253192 2.990788 3.494952 2.297494 0.000000 21 O 3.796013 4.347803 5.086290 1.197572 3.425088 22 O 5.086290 3.591808 3.796013 3.425088 1.197572 23 O 4.053016 3.516854 4.053016 1.390168 1.390168 21 22 23 21 O 0.000000 22 O 4.481861 0.000000 23 O 2.260154 2.260154 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674334 2.335831 0.778416 2 6 0 0.223155 1.315070 1.405571 3 6 0 0.223155 1.315070 -1.405571 4 6 0 -0.674334 2.335831 -0.778416 5 1 0 -1.698334 2.355775 1.170758 6 1 0 -0.165789 3.222990 1.167843 7 1 0 -1.698334 2.355775 -1.170758 8 1 0 -0.165789 3.222990 -1.167843 9 6 0 -0.925509 -0.407348 0.661363 10 1 0 -1.934533 -0.381697 1.088309 11 6 0 -0.925509 -0.407348 -0.661363 12 1 0 -1.934533 -0.381697 -1.088309 13 1 0 0.257832 1.290612 -2.497436 14 1 0 0.257832 1.290612 2.497436 15 6 0 1.432075 1.023173 -0.669622 16 1 0 2.331241 0.998457 -1.278557 17 6 0 1.432075 1.023173 0.669622 18 1 0 2.331241 0.998457 1.278557 19 6 0 -0.123531 -1.485880 -1.148747 20 6 0 -0.123531 -1.485880 1.148747 21 8 0 0.104229 -1.921127 -2.240930 22 8 0 0.104229 -1.921127 2.240930 23 8 0 0.196154 -2.200547 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2418169 0.8503734 0.6430304 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 104 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 104 symmetry adapted basis functions of A" symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.5351659024 Hartrees. NAtoms= 23 NActive= 23 NUniq= 12 SFac= 3.67D+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= 215 RedAO= T EigKep= 5.70D-04 NBF= 111 104 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 111 104 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. Initial guess 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") (A') (A') (A') (A") (A') (A") Virtual (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") The electronic state of the initial guess is 1-A'. 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) = -612.619485288 A.U. after 16 cycles NFock= 16 Conv=0.39D-08 -V/T= 2.0082 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 36 vectors produced by pass 0 Test12= 2.02D-14 2.56D-09 XBig12= 2.36D-01 1.31D-01. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.02D-14 2.56D-09 XBig12= 1.03D-01 8.67D-02. 36 vectors produced by pass 2 Test12= 2.02D-14 2.56D-09 XBig12= 1.63D-03 6.41D-03. 36 vectors produced by pass 3 Test12= 2.02D-14 2.56D-09 XBig12= 1.46D-05 5.02D-04. 36 vectors produced by pass 4 Test12= 2.02D-14 2.56D-09 XBig12= 5.73D-08 3.66D-05. 36 vectors produced by pass 5 Test12= 2.02D-14 2.56D-09 XBig12= 1.53D-10 1.76D-06. 30 vectors produced by pass 6 Test12= 2.02D-14 2.56D-09 XBig12= 2.90D-13 8.01D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 246 with 39 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") (A') (A') (A') (A') (A") (A") Virtual (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18936 -19.14021 -19.14021 -10.31391 -10.31389 Alpha occ. eigenvalues -- -10.24221 -10.24219 -10.21552 -10.21535 -10.20924 Alpha occ. eigenvalues -- -10.20840 -10.20783 -10.20688 -1.12329 -1.05452 Alpha occ. eigenvalues -- -1.01639 -0.87893 -0.83318 -0.77432 -0.77352 Alpha occ. eigenvalues -- -0.69428 -0.63711 -0.62758 -0.60611 -0.58252 Alpha occ. eigenvalues -- -0.53744 -0.50768 -0.50464 -0.48912 -0.46339 Alpha occ. eigenvalues -- -0.44894 -0.44659 -0.43294 -0.43046 -0.42446 Alpha occ. eigenvalues -- -0.41769 -0.40491 -0.39405 -0.37704 -0.36646 Alpha occ. eigenvalues -- -0.35003 -0.33645 -0.30974 -0.29451 -0.26744 Alpha occ. eigenvalues -- -0.26698 -0.23580 Alpha virt. eigenvalues -- -0.05913 -0.05286 0.00364 0.03716 0.06457 Alpha virt. eigenvalues -- 0.09353 0.10014 0.10848 0.12267 0.12338 Alpha virt. eigenvalues -- 0.13953 0.15234 0.17630 0.18385 0.19398 Alpha virt. eigenvalues -- 0.20780 0.21018 0.21915 0.23941 0.24000 Alpha virt. eigenvalues -- 0.27712 0.29073 0.31878 0.32859 0.37122 Alpha virt. eigenvalues -- 0.42295 0.44008 0.44806 0.45298 0.45701 Alpha virt. eigenvalues -- 0.48331 0.50101 0.53403 0.54696 0.55267 Alpha virt. eigenvalues -- 0.56757 0.57063 0.59113 0.59920 0.61398 Alpha virt. eigenvalues -- 0.63084 0.63350 0.64677 0.69257 0.69280 Alpha virt. eigenvalues -- 0.70765 0.72331 0.73915 0.76307 0.77573 Alpha virt. eigenvalues -- 0.78731 0.79767 0.79994 0.81920 0.82157 Alpha virt. eigenvalues -- 0.82990 0.84303 0.85297 0.85802 0.86779 Alpha virt. eigenvalues -- 0.87927 0.88152 0.89397 0.91944 0.93010 Alpha virt. eigenvalues -- 0.93493 0.95692 0.96591 0.98832 0.98950 Alpha virt. eigenvalues -- 1.00936 1.05458 1.05537 1.08363 1.09037 Alpha virt. eigenvalues -- 1.10545 1.12975 1.15873 1.19492 1.21338 Alpha virt. eigenvalues -- 1.23195 1.28304 1.31606 1.36562 1.38300 Alpha virt. eigenvalues -- 1.39223 1.42176 1.42708 1.47589 1.50290 Alpha virt. eigenvalues -- 1.54765 1.58725 1.60616 1.63655 1.64956 Alpha virt. eigenvalues -- 1.71778 1.72720 1.74870 1.75304 1.77059 Alpha virt. eigenvalues -- 1.79169 1.79984 1.81105 1.81529 1.83356 Alpha virt. eigenvalues -- 1.83616 1.85469 1.88539 1.89881 1.91548 Alpha virt. eigenvalues -- 1.92042 1.96022 1.98458 2.01105 2.01356 Alpha virt. eigenvalues -- 2.05493 2.05788 2.07836 2.08891 2.10503 Alpha virt. eigenvalues -- 2.17258 2.20974 2.21560 2.23926 2.25774 Alpha virt. eigenvalues -- 2.30129 2.30147 2.31413 2.34560 2.39643 Alpha virt. eigenvalues -- 2.39784 2.40893 2.43681 2.46022 2.49934 Alpha virt. eigenvalues -- 2.53448 2.55727 2.60579 2.63731 2.63783 Alpha virt. eigenvalues -- 2.64916 2.67602 2.69837 2.70839 2.73955 Alpha virt. eigenvalues -- 2.74823 2.84575 2.88694 2.90922 2.95918 Alpha virt. eigenvalues -- 3.02621 3.05520 3.09044 3.16800 3.27061 Alpha virt. eigenvalues -- 4.03892 4.10390 4.15224 4.18355 4.29185 Alpha virt. eigenvalues -- 4.40382 4.41221 4.42153 4.50072 4.58653 Alpha virt. eigenvalues -- 4.59767 4.74668 4.97276 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.047211 0.374807 -0.029155 0.345233 0.366866 0.369123 2 C 0.374807 5.003260 -0.018333 -0.029155 -0.028798 -0.057402 3 C -0.029155 -0.018333 5.003260 0.374807 0.001173 0.002065 4 C 0.345233 -0.029155 0.374807 5.047211 -0.031346 -0.030215 5 H 0.366866 -0.028798 0.001173 -0.031346 0.574660 -0.036165 6 H 0.369123 -0.057402 0.002065 -0.030215 -0.036165 0.602176 7 H -0.031346 0.001173 -0.028798 0.366866 -0.007981 0.004246 8 H -0.030215 0.002065 -0.057402 0.369123 0.004246 -0.011990 9 C -0.025379 0.146443 -0.018698 -0.011296 -0.005246 0.003902 10 H -0.002431 -0.002592 0.000907 -0.000393 0.001720 0.000095 11 C -0.011296 -0.018698 0.146443 -0.025379 0.001588 0.000219 12 H -0.000393 0.000907 -0.002592 -0.002431 -0.000161 0.000009 13 H 0.004406 0.000045 0.368128 -0.044635 -0.000106 -0.000109 14 H -0.044635 0.368128 0.000045 0.004406 -0.001117 -0.001448 15 C -0.029646 -0.041776 0.475736 -0.040576 0.000776 0.003409 16 H -0.000038 0.005323 -0.051514 0.004894 0.000015 -0.000008 17 C -0.040576 0.475736 -0.041776 -0.029646 0.004517 -0.007899 18 H 0.004894 -0.051514 0.005323 -0.000038 -0.000182 0.000045 19 C 0.000014 0.000944 -0.006137 0.000380 -0.000024 0.000013 20 C 0.000380 -0.006137 0.000944 0.000014 0.000167 -0.000008 21 O -0.000002 0.000011 -0.001860 0.000104 0.000000 0.000000 22 O 0.000104 -0.001860 0.000011 -0.000002 0.000004 -0.000003 23 O -0.000014 -0.000325 -0.000325 -0.000014 0.000001 0.000000 7 8 9 10 11 12 1 C -0.031346 -0.030215 -0.025379 -0.002431 -0.011296 -0.000393 2 C 0.001173 0.002065 0.146443 -0.002592 -0.018698 0.000907 3 C -0.028798 -0.057402 -0.018698 0.000907 0.146443 -0.002592 4 C 0.366866 0.369123 -0.011296 -0.000393 -0.025379 -0.002431 5 H -0.007981 0.004246 -0.005246 0.001720 0.001588 -0.000161 6 H 0.004246 -0.011990 0.003902 0.000095 0.000219 0.000009 7 H 0.574660 -0.036165 0.001588 -0.000161 -0.005246 0.001720 8 H -0.036165 0.602176 0.000219 0.000009 0.003902 0.000095 9 C 0.001588 0.000219 5.480975 0.362961 0.323750 -0.040179 10 H -0.000161 0.000009 0.362961 0.540855 -0.040179 -0.010285 11 C -0.005246 0.003902 0.323750 -0.040179 5.480975 0.362961 12 H 0.001720 0.000095 -0.040179 -0.010285 0.362961 0.540855 13 H -0.001117 -0.001448 0.001218 -0.000035 -0.009118 -0.000137 14 H -0.000106 -0.000109 -0.009118 -0.000137 0.001218 -0.000035 15 C 0.004517 -0.007899 -0.025454 0.000489 -0.005279 0.000430 16 H -0.000182 0.000045 0.000077 0.000005 0.001350 -0.000042 17 C 0.000776 0.003409 -0.005279 0.000430 -0.025454 0.000489 18 H 0.000015 -0.000008 0.001350 -0.000042 0.000077 0.000005 19 C 0.000167 -0.000008 -0.049744 0.006254 0.318767 -0.032152 20 C -0.000024 0.000013 0.318767 -0.032152 -0.049744 0.006254 21 O 0.000004 -0.000003 0.003751 -0.000063 -0.074547 -0.001006 22 O 0.000000 0.000000 -0.074547 -0.001006 0.003751 -0.000063 23 O 0.000001 0.000000 -0.127432 0.002598 -0.127432 0.002598 13 14 15 16 17 18 1 C 0.004406 -0.044635 -0.029646 -0.000038 -0.040576 0.004894 2 C 0.000045 0.368128 -0.041776 0.005323 0.475736 -0.051514 3 C 0.368128 0.000045 0.475736 -0.051514 -0.041776 0.005323 4 C -0.044635 0.004406 -0.040576 0.004894 -0.029646 -0.000038 5 H -0.000106 -0.001117 0.000776 0.000015 0.004517 -0.000182 6 H -0.000109 -0.001448 0.003409 -0.000008 -0.007899 0.000045 7 H -0.001117 -0.000106 0.004517 -0.000182 0.000776 0.000015 8 H -0.001448 -0.000109 -0.007899 0.000045 0.003409 -0.000008 9 C 0.001218 -0.009118 -0.025454 0.000077 -0.005279 0.001350 10 H -0.000035 -0.000137 0.000489 0.000005 0.000430 -0.000042 11 C -0.009118 0.001218 -0.005279 0.001350 -0.025454 0.000077 12 H -0.000137 -0.000035 0.000430 -0.000042 0.000489 0.000005 13 H 0.548884 0.000001 -0.035806 -0.006031 0.005693 -0.000111 14 H 0.000001 0.548884 0.005693 -0.000111 -0.035806 -0.006031 15 C -0.035806 0.005693 4.899179 0.372472 0.587073 -0.044238 16 H -0.006031 -0.000111 0.372472 0.569265 -0.044238 -0.006798 17 C 0.005693 -0.035806 0.587073 -0.044238 4.899179 0.372472 18 H -0.000111 -0.006031 -0.044238 -0.006798 0.372472 0.569265 19 C -0.000003 -0.000027 -0.003013 0.000414 0.000216 -0.000013 20 C -0.000027 -0.000003 0.000216 -0.000013 -0.003013 0.000414 21 O 0.001612 0.000000 -0.001535 -0.000149 0.000140 0.000001 22 O 0.000000 0.001612 0.000140 0.000001 -0.001535 -0.000149 23 O 0.000039 0.000039 0.000480 -0.000032 0.000480 -0.000032 19 20 21 22 23 1 C 0.000014 0.000380 -0.000002 0.000104 -0.000014 2 C 0.000944 -0.006137 0.000011 -0.001860 -0.000325 3 C -0.006137 0.000944 -0.001860 0.000011 -0.000325 4 C 0.000380 0.000014 0.000104 -0.000002 -0.000014 5 H -0.000024 0.000167 0.000000 0.000004 0.000001 6 H 0.000013 -0.000008 0.000000 -0.000003 0.000000 7 H 0.000167 -0.000024 0.000004 0.000000 0.000001 8 H -0.000008 0.000013 -0.000003 0.000000 0.000000 9 C -0.049744 0.318767 0.003751 -0.074547 -0.127432 10 H 0.006254 -0.032152 -0.000063 -0.001006 0.002598 11 C 0.318767 -0.049744 -0.074547 0.003751 -0.127432 12 H -0.032152 0.006254 -0.001006 -0.000063 0.002598 13 H -0.000003 -0.000027 0.001612 0.000000 0.000039 14 H -0.000027 -0.000003 0.000000 0.001612 0.000039 15 C -0.003013 0.000216 -0.001535 0.000140 0.000480 16 H 0.000414 -0.000013 -0.000149 0.000001 -0.000032 17 C 0.000216 -0.003013 0.000140 -0.001535 0.000480 18 H -0.000013 0.000414 0.000001 -0.000149 -0.000032 19 C 4.292542 -0.029691 0.619883 0.000230 0.246791 20 C -0.029691 4.292542 0.000230 0.619883 0.246791 21 O 0.619883 0.000230 7.977630 -0.000030 -0.067752 22 O 0.000230 0.619883 -0.000030 7.977630 -0.067752 23 O 0.246791 0.246791 -0.067752 -0.067752 8.355353 Mulliken charges: 1 1 C -0.267912 2 C -0.122254 3 C -0.122254 4 C -0.267912 5 H 0.155391 6 H 0.159944 7 H 0.155391 8 H 0.159944 9 C -0.252629 10 H 0.173153 11 C -0.252629 12 H 0.173153 13 H 0.168659 14 H 0.168659 15 C -0.115389 16 H 0.155293 17 C -0.115389 18 H 0.155293 19 C 0.634196 20 C 0.634196 21 O -0.456421 22 O -0.456421 23 O -0.464064 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.047422 2 C 0.046405 3 C 0.046405 4 C 0.047422 9 C -0.079476 11 C -0.079476 15 C 0.039905 17 C 0.039905 19 C 0.634196 20 C 0.634196 21 O -0.456421 22 O -0.456421 23 O -0.464064 APT charges: 1 1 C -0.999150 2 C -0.459814 3 C -0.459814 4 C -0.999150 5 H 0.484835 6 H 0.515447 7 H 0.484835 8 H 0.515447 9 C -0.608887 10 H 0.524943 11 C -0.608887 12 H 0.524943 13 H 0.575405 14 H 0.575405 15 C -0.590539 16 H 0.594255 17 C -0.590539 18 H 0.594255 19 C -0.394994 20 C -0.394994 21 O 0.440821 22 O 0.440821 23 O -0.164645 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.001131 2 C 0.115592 3 C 0.115592 4 C 0.001131 9 C -0.083943 11 C -0.083943 15 C 0.003716 17 C 0.003716 19 C -0.394994 20 C -0.394994 21 O 0.440821 22 O 0.440821 23 O -0.164645 Electronic spatial extent (au): = 1921.0159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4579 Y= 6.4475 Z= 0.0000 Tot= 6.6103 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.4243 YY= -81.6877 ZZ= -81.8770 XY= 3.6172 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.5721 YY= -4.6914 ZZ= -4.8807 XY= 3.6172 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4587 YYY= 11.5291 ZZZ= 0.0000 XYY= -7.2890 XXY= -5.8521 XXZ= 0.0000 XZZ= 1.0225 YZZ= 30.8500 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -345.9196 YYYY= -1320.5501 ZZZZ= -841.3850 XXXY= 2.5081 XXXZ= 0.0000 YYYX= 10.2882 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -271.4316 XXZZ= -181.4895 YYZZ= -385.2446 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 10.4972 N-N= 8.175351659024D+02 E-N=-3.062903414259D+03 KE= 6.076200213681D+02 Symmetry A' KE= 3.426458344902D+02 Symmetry A" KE= 2.649741868779D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 160.139 22.128 182.209 0.000 0.000 225.797 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 -0.004327766 -0.014549295 0.002431552 2 6 0.007963531 0.038987131 -0.028702387 3 6 0.007963531 0.038987131 0.028702387 4 6 -0.004327766 -0.014549295 -0.002431552 5 1 -0.002895571 0.003910597 0.001686152 6 1 0.008243789 -0.015319076 -0.006177604 7 1 -0.002895571 0.003910597 -0.001686152 8 1 0.008243789 -0.015319076 0.006177604 9 6 0.021085529 -0.041193393 0.106512311 10 1 -0.010376401 -0.013175743 0.013845957 11 6 0.021085529 -0.041193393 -0.106512311 12 1 -0.010376401 -0.013175743 -0.013845957 13 1 0.002402059 0.004543110 0.004512601 14 1 0.002402059 0.004543110 -0.004512601 15 6 0.005274287 -0.023298685 -0.054207341 16 1 -0.004069682 0.013746071 0.005096792 17 6 0.005274287 -0.023298685 0.054207341 18 1 -0.004069682 0.013746071 -0.005096792 19 6 0.003996837 0.037188198 0.002099318 20 6 0.003996837 0.037188198 -0.002099318 21 8 -0.006020943 -0.002482680 -0.008107976 22 8 -0.006020943 -0.002482680 0.008107976 23 8 -0.042551339 0.023287531 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.106512311 RMS 0.026068773 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.087572686 RMS 0.012024879 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 --- -0.03881 -0.00098 0.00139 0.00508 0.00850 Eigenvalues --- 0.01388 0.01414 0.01523 0.01702 0.01832 Eigenvalues --- 0.01849 0.02374 0.02418 0.02618 0.02859 Eigenvalues --- 0.03296 0.03862 0.04102 0.04128 0.04420 Eigenvalues --- 0.04436 0.04527 0.04666 0.05112 0.06176 Eigenvalues --- 0.07216 0.07221 0.07770 0.08247 0.08914 Eigenvalues --- 0.09452 0.10729 0.11880 0.12186 0.12534 Eigenvalues --- 0.14560 0.14937 0.18142 0.19161 0.23234 Eigenvalues --- 0.27459 0.27705 0.28497 0.28924 0.30336 Eigenvalues --- 0.31999 0.32836 0.33238 0.33433 0.33650 Eigenvalues --- 0.33893 0.33912 0.34681 0.35030 0.35211 Eigenvalues --- 0.36175 0.36185 0.36395 0.43854 0.48123 Eigenvalues --- 0.60483 0.93853 0.94844 Eigenvectors required to have negative eigenvalues: R5 R9 D53 D28 D3 1 -0.56682 -0.56682 0.14467 -0.14467 0.13900 D40 D52 D29 D65 D63 1 -0.13900 0.13556 -0.13556 -0.10909 0.10909 RFO step: Lambda0=1.233106461D-02 Lambda=-6.60934944D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.04051633 RMS(Int)= 0.00237917 Iteration 2 RMS(Cart)= 0.00340991 RMS(Int)= 0.00041076 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00041076 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041076 ClnCor: largest displacement from symmetrization is 3.25D-01 for atom 22. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82876 0.02227 0.00000 0.01932 0.01932 2.84809 R2 2.94199 0.00607 0.00000 0.00019 0.00057 2.94256 R3 2.07260 -0.00231 0.00000 -0.00170 -0.00170 2.07090 R4 2.06778 0.00586 0.00000 0.00275 0.00275 2.07053 R5 4.15740 -0.02045 0.00000 -0.05810 -0.05779 4.09961 R6 2.06488 -0.00448 0.00000 -0.00375 -0.00375 2.06113 R7 2.73084 -0.01315 0.00000 -0.03045 -0.03046 2.70038 R8 2.82876 0.02227 0.00000 0.00962 0.00994 2.83870 R9 4.15740 -0.02045 0.00000 0.22897 0.22867 4.38607 R10 2.06488 -0.00448 0.00000 -0.00405 -0.00405 2.06083 R11 2.73084 -0.01315 0.00000 -0.04559 -0.04600 2.68485 R12 2.07260 -0.00231 0.00000 -0.00284 -0.00284 2.06976 R13 2.06778 0.00586 0.00000 0.00588 0.00588 2.07366 R14 2.07102 -0.00337 0.00000 -0.00519 -0.00519 2.06582 R15 2.49959 0.08757 0.00000 0.04242 0.04281 2.54239 R16 2.70168 0.04460 0.00000 0.04300 0.04292 2.74460 R17 2.07102 -0.00337 0.00000 -0.00847 -0.00847 2.06255 R18 2.70168 0.04460 0.00000 0.02650 0.02678 2.72846 R19 2.05269 0.00126 0.00000 0.00107 0.00107 2.05376 R20 2.53081 0.02964 0.00000 0.03382 0.03340 2.56420 R21 2.05269 0.00126 0.00000 0.00020 0.00020 2.05289 R22 2.26308 0.00753 0.00000 0.00207 0.00207 2.26515 R23 2.62704 0.02453 0.00000 0.01826 0.01813 2.64517 R24 2.26308 0.00753 0.00000 0.00261 0.00261 2.26570 R25 2.62704 0.02453 0.00000 -0.00174 -0.00213 2.62491 A1 2.00310 -0.00214 0.00000 -0.00590 -0.00626 1.99685 A2 2.00678 -0.00629 0.00000 -0.01496 -0.01475 1.99203 A3 1.69624 0.01476 0.00000 0.03503 0.03515 1.73139 A4 1.93663 0.00545 0.00000 0.00815 0.00803 1.94466 A5 1.93467 -0.00925 0.00000 -0.01590 -0.01571 1.91895 A6 1.86697 -0.00246 0.00000 -0.00470 -0.00464 1.86233 A7 1.64999 0.00314 0.00000 0.01758 0.01689 1.66688 A8 2.04086 0.00245 0.00000 -0.00312 -0.00261 2.03825 A9 2.01080 0.00133 0.00000 0.01445 0.01402 2.02482 A10 1.91460 -0.00868 0.00000 -0.03581 -0.03571 1.87888 A11 1.67737 0.00734 0.00000 0.02185 0.02200 1.69937 A12 2.06897 -0.00437 0.00000 -0.01085 -0.01104 2.05793 A13 1.64999 0.00314 0.00000 -0.04228 -0.04229 1.60770 A14 2.04086 0.00245 0.00000 0.00657 0.00546 2.04631 A15 2.01080 0.00133 0.00000 0.03244 0.03162 2.04242 A16 1.91460 -0.00868 0.00000 -0.01295 -0.01275 1.90185 A17 1.67737 0.00734 0.00000 -0.01462 -0.01391 1.66345 A18 2.06897 -0.00437 0.00000 0.00362 0.00255 2.07152 A19 2.00310 -0.00214 0.00000 -0.00507 -0.00502 1.99808 A20 1.93663 0.00545 0.00000 0.01297 0.01286 1.94949 A21 1.93467 -0.00925 0.00000 -0.01725 -0.01715 1.91751 A22 2.00678 -0.00629 0.00000 -0.01051 -0.01055 1.99623 A23 1.69624 0.01476 0.00000 0.02831 0.02840 1.72464 A24 1.86697 -0.00246 0.00000 -0.00908 -0.00900 1.85797 A25 1.90774 -0.00999 0.00000 -0.04663 -0.04631 1.86144 A26 1.91588 -0.00766 0.00000 0.01527 0.01532 1.93120 A27 1.75425 0.01527 0.00000 0.00652 0.00621 1.76045 A28 1.97096 0.01345 0.00000 0.02575 0.02530 1.99626 A29 1.98375 0.00372 0.00000 0.01539 0.01526 1.99901 A30 1.91868 -0.01547 0.00000 -0.01913 -0.01839 1.90029 A31 1.91588 -0.00766 0.00000 -0.04495 -0.04580 1.87008 A32 1.90774 -0.00999 0.00000 -0.02579 -0.02465 1.88309 A33 1.75425 0.01527 0.00000 -0.02103 -0.02128 1.73296 A34 1.97096 0.01345 0.00000 0.04952 0.04823 2.01919 A35 1.91868 -0.01547 0.00000 -0.00714 -0.00808 1.91060 A36 1.98375 0.00372 0.00000 0.03706 0.03577 2.01952 A37 1.99500 0.00972 0.00000 0.02597 0.02591 2.02091 A38 2.10514 -0.00053 0.00000 -0.00093 -0.00105 2.10408 A39 2.16590 -0.00805 0.00000 -0.02052 -0.02063 2.14527 A40 2.10514 -0.00053 0.00000 -0.00374 -0.00372 2.10142 A41 1.99500 0.00972 0.00000 0.02951 0.02905 2.02405 A42 2.16590 -0.00805 0.00000 -0.01727 -0.01788 2.14802 A43 2.33473 -0.00949 0.00000 -0.00705 -0.00746 2.32728 A44 1.80814 0.01675 0.00000 0.01884 0.01914 1.82728 A45 2.12121 -0.00504 0.00000 -0.00576 -0.00613 2.11508 A46 2.33473 -0.00949 0.00000 -0.02015 -0.02049 2.31425 A47 1.80814 0.01675 0.00000 0.02449 0.02410 1.83223 A48 2.12121 -0.00504 0.00000 0.00419 0.00402 2.12523 A49 1.94514 -0.00076 0.00000 -0.00965 -0.00997 1.93518 D1 -1.14797 -0.00766 0.00000 -0.04047 -0.04049 -1.18846 D2 3.13144 -0.00020 0.00000 -0.00815 -0.00803 3.12341 D3 0.57876 0.00227 0.00000 -0.00526 -0.00487 0.57388 D4 1.12987 -0.00800 0.00000 -0.04928 -0.04934 1.08053 D5 -0.87390 -0.00053 0.00000 -0.01696 -0.01688 -0.89079 D6 2.85660 0.00194 0.00000 -0.01407 -0.01373 2.84287 D7 3.09402 -0.00469 0.00000 -0.04013 -0.04028 3.05374 D8 1.09024 0.00278 0.00000 -0.00781 -0.00782 1.08242 D9 -1.46244 0.00525 0.00000 -0.00492 -0.00467 -1.46711 D10 0.00000 0.00000 0.00000 -0.01867 -0.01854 -0.01854 D11 2.31149 -0.00580 0.00000 -0.02602 -0.02604 2.28546 D12 -1.89987 -0.01133 0.00000 -0.04015 -0.04016 -1.94003 D13 -2.31149 0.00580 0.00000 0.00060 0.00081 -2.31068 D14 0.00000 0.00000 0.00000 -0.00675 -0.00669 -0.00669 D15 2.07182 -0.00553 0.00000 -0.02087 -0.02081 2.05101 D16 1.89987 0.01133 0.00000 0.01149 0.01159 1.91146 D17 -2.07182 0.00553 0.00000 0.00414 0.00409 -2.06773 D18 0.00000 0.00000 0.00000 -0.00999 -0.01003 -0.01003 D19 -1.09503 -0.00191 0.00000 -0.03531 -0.03535 -1.13038 D20 1.07567 0.00311 0.00000 -0.02420 -0.02496 1.05072 D21 3.09667 -0.00979 0.00000 -0.03680 -0.03682 3.05985 D22 1.01213 -0.00039 0.00000 -0.04154 -0.04148 0.97065 D23 -3.10035 0.00463 0.00000 -0.03043 -0.03109 -3.13144 D24 -1.07935 -0.00827 0.00000 -0.04303 -0.04295 -1.12231 D25 -3.11943 -0.00479 0.00000 -0.05583 -0.05608 3.10767 D26 -0.94873 0.00023 0.00000 -0.04472 -0.04569 -0.99442 D27 1.07227 -0.01267 0.00000 -0.05732 -0.05755 1.01471 D28 -0.61518 -0.00293 0.00000 -0.00105 -0.00129 -0.61647 D29 2.33635 0.00248 0.00000 0.04373 0.04404 2.38039 D30 1.09436 0.00441 0.00000 0.03185 0.03154 1.12590 D31 -2.23729 0.00983 0.00000 0.07663 0.07687 -2.16042 D32 3.12530 -0.00288 0.00000 -0.00103 -0.00122 3.12408 D33 -0.20635 0.00253 0.00000 0.04374 0.04411 -0.16224 D34 1.14797 0.00766 0.00000 0.00997 0.00943 1.15740 D35 -1.12987 0.00800 0.00000 0.00629 0.00586 -1.12401 D36 -3.09402 0.00469 0.00000 0.00446 0.00407 -3.08995 D37 -3.13144 0.00020 0.00000 -0.02824 -0.02850 3.12325 D38 0.87390 0.00053 0.00000 -0.03192 -0.03207 0.84184 D39 -1.09024 -0.00278 0.00000 -0.03376 -0.03386 -1.12410 D40 -0.57876 -0.00227 0.00000 0.04196 0.04229 -0.53647 D41 -2.85660 -0.00194 0.00000 0.03828 0.03872 -2.81788 D42 1.46244 -0.00525 0.00000 0.03644 0.03692 1.49936 D43 -1.07567 -0.00311 0.00000 -0.05585 -0.05527 -1.13094 D44 1.09503 0.00191 0.00000 -0.04118 -0.04090 1.05413 D45 -3.09667 0.00979 0.00000 -0.02044 -0.02088 -3.11755 D46 3.10035 -0.00463 0.00000 -0.03956 -0.03916 3.06119 D47 -1.01213 0.00039 0.00000 -0.02488 -0.02479 -1.03692 D48 1.07935 0.00827 0.00000 -0.00415 -0.00477 1.07459 D49 0.94873 -0.00023 0.00000 -0.03163 -0.03084 0.91788 D50 3.11943 0.00479 0.00000 -0.01696 -0.01648 3.10296 D51 -1.07227 0.01267 0.00000 0.00378 0.00354 -1.06872 D52 -2.33635 -0.00248 0.00000 -0.07304 -0.07353 -2.40988 D53 0.61518 0.00293 0.00000 -0.05048 -0.05060 0.56458 D54 2.23729 -0.00983 0.00000 -0.02420 -0.02389 2.21340 D55 -1.09436 -0.00441 0.00000 -0.00165 -0.00096 -1.09532 D56 0.20635 -0.00253 0.00000 -0.00037 -0.00046 0.20588 D57 -3.12530 0.00288 0.00000 0.02218 0.02247 -3.10283 D58 0.00000 0.00000 0.00000 0.04520 0.04432 0.04432 D59 -2.13354 0.00913 0.00000 0.07681 0.07739 -2.05615 D60 1.91405 0.00617 0.00000 -0.00636 -0.00649 1.90756 D61 2.13354 -0.00913 0.00000 0.01408 0.01327 2.14680 D62 0.00000 0.00000 0.00000 0.04569 0.04634 0.04634 D63 -2.23559 -0.00295 0.00000 -0.03748 -0.03754 -2.27314 D64 -1.91405 -0.00617 0.00000 0.03944 0.03876 -1.87530 D65 2.23559 0.00295 0.00000 0.07106 0.07183 2.30742 D66 0.00000 0.00000 0.00000 -0.01212 -0.01205 -0.01205 D67 1.21179 -0.00128 0.00000 -0.03659 -0.03638 1.17540 D68 -2.14497 0.01144 0.00000 0.01309 0.01327 -2.13170 D69 -0.82398 -0.00006 0.00000 0.00771 0.00791 -0.81608 D70 2.10244 0.01266 0.00000 0.05738 0.05757 2.16001 D71 -3.05250 -0.00831 0.00000 -0.02340 -0.02314 -3.07565 D72 -0.12608 0.00440 0.00000 0.02627 0.02651 -0.09956 D73 -1.21179 0.00128 0.00000 -0.03844 -0.03849 -1.25028 D74 2.14497 -0.01144 0.00000 -0.07218 -0.07221 2.07276 D75 3.05250 0.00831 0.00000 0.02539 0.02552 3.07802 D76 0.12608 -0.00440 0.00000 -0.00835 -0.00820 0.11788 D77 0.82398 0.00006 0.00000 -0.06511 -0.06527 0.75872 D78 -2.10244 -0.01266 0.00000 -0.09885 -0.09899 -2.20143 D79 0.00000 0.00000 0.00000 0.03188 0.03172 0.03172 D80 -2.93215 -0.00807 0.00000 -0.02291 -0.02237 -2.95452 D81 2.93215 0.00807 0.00000 0.06225 0.06178 2.99393 D82 0.00000 0.00000 0.00000 0.00746 0.00769 0.00769 D83 -0.21147 0.00638 0.00000 0.02659 0.02650 -0.18497 D84 3.11202 -0.00322 0.00000 -0.00122 -0.00138 3.11063 D85 0.21147 -0.00638 0.00000 -0.03305 -0.03322 0.17826 D86 -3.11202 0.00322 0.00000 0.00473 0.00554 -3.10648 Item Value Threshold Converged? Maximum Force 0.087573 0.000450 NO RMS Force 0.012025 0.000300 NO Maximum Displacement 0.195125 0.001800 NO RMS Displacement 0.041761 0.001200 NO Predicted change in Energy=-1.968157D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603648 -2.362468 0.760438 2 6 0 -0.256737 -1.295189 1.386644 3 6 0 -0.330260 -1.353651 -1.414411 4 6 0 0.571701 -2.383626 -0.796225 5 1 0 1.631310 -2.389523 1.140064 6 1 0 0.098035 -3.250028 1.156797 7 1 0 1.580531 -2.414738 -1.221558 8 1 0 0.058722 -3.288267 -1.146401 9 6 0 0.942716 0.373495 0.691524 10 1 0 1.915929 0.285360 1.181568 11 6 0 0.997381 0.391093 -0.652627 12 1 0 1.991250 0.270742 -1.087381 13 1 0 -0.373343 -1.316902 -2.503483 14 1 0 -0.276797 -1.256765 2.476485 15 6 0 -1.481921 -0.975835 -0.673136 16 1 0 -2.397815 -0.863205 -1.247240 17 6 0 -1.455937 -0.964322 0.683484 18 1 0 -2.348051 -0.848858 1.292534 19 6 0 0.226430 1.505481 -1.151070 20 6 0 0.139108 1.495539 1.143892 21 8 0 0.033874 1.947328 -2.248566 22 8 0 -0.133390 1.910832 2.235115 23 8 0 -0.145457 2.220232 -0.006446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507143 0.000000 3 C 2.572909 2.802630 0.000000 4 C 1.557134 2.576028 1.502177 0.000000 5 H 1.095873 2.196153 3.383212 2.207265 0.000000 6 H 1.095676 2.000022 3.223475 2.188448 1.758318 7 H 2.210281 3.381074 2.194133 1.095269 2.362303 8 H 2.188626 3.238548 1.991450 1.097336 2.916967 9 C 2.757755 2.169420 3.006404 3.154801 2.882641 10 H 2.985034 2.694562 3.804054 3.583588 2.690303 11 C 3.119916 2.928308 2.321008 2.810852 3.368594 12 H 3.503380 3.691393 2.852194 3.024163 3.488277 13 H 3.563833 3.891936 1.090544 2.223902 4.294716 14 H 2.223192 1.090703 3.892469 3.563762 2.590373 15 C 2.885738 2.417801 1.420759 2.492868 3.870195 16 H 3.909903 3.421721 2.131494 3.366470 4.925719 17 C 2.490507 1.428982 2.412444 2.883622 3.430853 18 H 3.359564 2.140483 3.413773 3.904277 4.269919 19 C 4.330956 3.810144 2.924703 3.920494 4.732233 20 C 3.904747 2.829096 3.857862 4.358796 4.161776 21 O 5.287068 4.879869 3.424160 4.599534 5.730871 22 O 4.580283 3.318688 4.900474 5.303635 4.775600 23 O 4.706422 3.783024 3.845667 4.725841 5.071610 6 7 8 9 10 6 H 0.000000 7 H 2.924393 0.000000 8 H 2.303851 1.756304 0.000000 9 C 3.749651 3.441066 4.191410 0.000000 10 H 3.975465 3.630157 4.651824 1.093186 0.000000 11 C 4.164204 2.921718 3.829175 1.345377 2.054065 12 H 4.584367 2.720018 4.050270 2.067483 2.270247 13 H 4.166152 2.581898 2.432002 3.846755 4.624675 14 H 2.419747 4.297220 4.167119 2.707590 2.977080 15 C 3.319167 3.427801 2.818670 3.092225 4.071354 16 H 4.207800 4.270263 3.453355 4.055537 5.081997 17 C 2.804158 3.866915 3.323159 2.746517 3.630327 18 H 3.430362 4.920000 4.206147 3.561532 4.413648 19 C 5.287494 4.148092 4.796682 2.278071 3.127987 20 C 4.745762 4.792006 5.304403 1.452379 2.150127 21 O 6.213945 4.740729 5.350405 3.456453 4.250893 22 O 5.277386 5.796264 6.205013 2.429832 2.819898 23 O 5.597872 5.092983 5.628921 2.254267 3.066662 11 12 13 14 15 11 C 0.000000 12 H 1.091453 0.000000 13 H 2.867368 3.180764 0.000000 14 H 3.759030 4.492044 4.981267 0.000000 15 C 2.831229 3.713283 2.166897 3.383986 0.000000 16 H 3.667995 4.535998 2.425381 4.303456 1.086804 17 C 3.105014 4.067486 3.384240 2.165814 1.356917 18 H 4.063625 5.074153 4.304449 2.420377 2.151781 19 C 1.443839 2.154814 3.186627 4.587199 3.050216 20 C 2.276821 3.147878 4.634196 3.086091 3.469440 21 O 2.428422 2.826767 3.299394 5.717415 3.650273 22 O 3.453593 4.271179 5.738481 3.180015 4.313851 23 O 2.251528 3.087790 4.335717 4.274542 3.527813 16 17 18 19 20 16 H 0.000000 17 C 2.150594 0.000000 18 H 2.540302 1.086343 0.000000 19 C 3.536465 3.506547 4.259350 0.000000 20 C 4.209176 2.967669 3.421147 2.296644 0.000000 21 O 3.849007 4.392511 5.102118 1.198668 3.424026 22 O 4.994968 3.524657 3.661840 3.429290 1.198955 23 O 4.015006 3.512086 3.994757 1.399762 1.389041 21 22 23 21 O 0.000000 22 O 4.486948 0.000000 23 O 2.265775 2.262846 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [SG(O1),X(C10H10O2)] New FWG=C01 [X(C10H10O3)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338730 0.756633 0.705070 2 6 0 -1.296528 1.401748 -0.171926 3 6 0 -1.372762 -1.395856 -0.321360 4 6 0 -2.369481 -0.798414 0.630559 5 1 0 -2.330303 1.107487 1.743226 6 1 0 -3.240048 1.171053 0.239895 7 1 0 -2.370151 -1.251650 1.627650 8 1 0 -3.292219 -1.129944 0.137824 9 6 0 0.406382 0.665690 0.952663 10 1 0 0.352601 1.128722 1.941482 11 6 0 0.418348 -0.679530 0.969330 12 1 0 0.327950 -1.141355 1.954122 13 1 0 -1.343426 -2.483455 -0.395884 14 1 0 -1.252778 2.491536 -0.162918 15 6 0 -1.028477 -0.624404 -1.463675 16 1 0 -0.948815 -1.173178 -2.398364 17 6 0 -1.008660 0.730891 -1.400369 18 1 0 -0.918881 1.364118 -2.278495 19 6 0 1.504348 -1.161331 0.148877 20 6 0 1.504206 1.135197 0.125771 21 8 0 1.933661 -2.255030 -0.088433 22 8 0 1.916429 2.231695 -0.129682 23 8 0 2.212933 -0.010050 -0.214157 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2331487 0.8385044 0.6375670 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.4696732032 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= 215 RedAO= T EigKep= 8.46D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\TS New\Part3 Endo TS 631 new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.505959 0.495621 -0.496146 -0.502199 Ang= 119.21 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. 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) = -612.639207684 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0086 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 -0.005328800 -0.010685089 0.002810109 2 6 0.008156436 0.028682196 -0.022876800 3 6 0.009085102 0.028715109 0.020461634 4 6 -0.005619018 -0.011261718 -0.001990504 5 1 -0.001810241 0.003520385 0.000886877 6 1 0.007079589 -0.010621508 -0.004397612 7 1 -0.001864090 0.003546081 -0.000954899 8 1 0.007505876 -0.010416829 0.004459304 9 6 0.011857810 -0.025067103 0.069893972 10 1 -0.009264457 -0.011874450 0.011135017 11 6 0.016820161 -0.024010998 -0.067772817 12 1 -0.008936106 -0.011722032 -0.011653634 13 1 0.002737975 0.003384391 0.002819842 14 1 0.002753066 0.003367859 -0.002899321 15 6 -0.000748444 -0.020831235 -0.036595719 16 1 -0.001661843 0.012893242 0.003729201 17 6 0.001691280 -0.020434877 0.037745827 18 1 -0.002030701 0.012794079 -0.003968179 19 6 0.005702072 0.026838567 0.002719352 20 6 0.005615197 0.026881456 -0.002008581 21 8 -0.003875121 -0.002227905 -0.005315642 22 8 -0.004298471 -0.002302702 0.004922451 23 8 -0.033567273 0.010833082 -0.001149877 ------------------------------------------------------------------- Cartesian Forces: Max 0.069893972 RMS 0.017921693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057313086 RMS 0.008200151 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 --- -0.03767 -0.00023 0.00139 0.00508 0.00857 Eigenvalues --- 0.01384 0.01413 0.01523 0.01708 0.01826 Eigenvalues --- 0.01848 0.02373 0.02417 0.02619 0.02873 Eigenvalues --- 0.03296 0.03854 0.04099 0.04124 0.04415 Eigenvalues --- 0.04439 0.04525 0.04665 0.05095 0.06173 Eigenvalues --- 0.07215 0.07217 0.07768 0.08239 0.08911 Eigenvalues --- 0.09441 0.10719 0.11866 0.12182 0.12526 Eigenvalues --- 0.14548 0.14927 0.18127 0.19131 0.23222 Eigenvalues --- 0.27455 0.27685 0.28503 0.28911 0.30324 Eigenvalues --- 0.31992 0.32836 0.33237 0.33437 0.33650 Eigenvalues --- 0.33893 0.33912 0.34674 0.35030 0.35209 Eigenvalues --- 0.36172 0.36184 0.36394 0.43768 0.48104 Eigenvalues --- 0.60294 0.93853 0.94839 Eigenvectors required to have negative eigenvalues: R5 R9 D28 D53 D3 1 -0.58495 -0.55546 -0.14751 0.14381 0.14067 D40 D29 D52 D63 D9 1 -0.13835 -0.13515 0.13374 0.10910 0.10663 RFO step: Lambda0=6.999385845D-03 Lambda=-4.37110400D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.04466621 RMS(Int)= 0.00179964 Iteration 2 RMS(Cart)= 0.00221585 RMS(Int)= 0.00049773 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00049773 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84809 0.01456 0.00000 0.00368 0.00401 2.85210 R2 2.94256 0.00373 0.00000 -0.00147 -0.00096 2.94160 R3 2.07090 -0.00148 0.00000 -0.00214 -0.00214 2.06876 R4 2.07053 0.00375 0.00000 0.00443 0.00443 2.07496 R5 4.09961 -0.01569 0.00000 0.21624 0.21583 4.31544 R6 2.06113 -0.00283 0.00000 -0.00294 -0.00294 2.05819 R7 2.70038 -0.00826 0.00000 -0.03852 -0.03888 2.66150 R8 2.83870 0.01444 0.00000 0.01444 0.01453 2.85323 R9 4.38607 -0.01513 0.00000 -0.10057 -0.10026 4.28581 R10 2.06083 -0.00281 0.00000 -0.00260 -0.00260 2.05823 R11 2.68485 -0.00750 0.00000 -0.02103 -0.02099 2.66385 R12 2.06976 -0.00145 0.00000 -0.00084 -0.00084 2.06892 R13 2.07366 0.00366 0.00000 0.00087 0.00087 2.07454 R14 2.06582 -0.00230 0.00000 -0.00790 -0.00790 2.05792 R15 2.54239 0.05731 0.00000 0.03126 0.03146 2.57385 R16 2.74460 0.02917 0.00000 0.01609 0.01644 2.76104 R17 2.06255 -0.00220 0.00000 -0.00416 -0.00416 2.05839 R18 2.72846 0.02876 0.00000 0.03398 0.03387 2.76233 R19 2.05376 0.00077 0.00000 -0.00041 -0.00041 2.05335 R20 2.56420 0.01937 0.00000 0.02685 0.02652 2.59072 R21 2.05289 0.00080 0.00000 0.00060 0.00060 2.05349 R22 2.26515 0.00467 0.00000 0.00226 0.00226 2.26742 R23 2.64517 0.01521 0.00000 -0.00785 -0.00832 2.63685 R24 2.26570 0.00466 0.00000 0.00164 0.00164 2.26734 R25 2.62491 0.01527 0.00000 0.01431 0.01417 2.63908 A1 1.99685 -0.00153 0.00000 -0.00636 -0.00620 1.99064 A2 1.99203 -0.00476 0.00000 -0.01201 -0.01209 1.97994 A3 1.73139 0.01100 0.00000 0.02976 0.02983 1.76122 A4 1.94466 0.00341 0.00000 0.00947 0.00929 1.95395 A5 1.91895 -0.00609 0.00000 -0.01178 -0.01173 1.90722 A6 1.86233 -0.00172 0.00000 -0.00812 -0.00802 1.85432 A7 1.66688 0.00198 0.00000 -0.04299 -0.04309 1.62379 A8 2.03825 0.00141 0.00000 0.00482 0.00354 2.04178 A9 2.02482 0.00158 0.00000 0.03294 0.03213 2.05696 A10 1.87888 -0.00647 0.00000 -0.01687 -0.01669 1.86219 A11 1.69937 0.00516 0.00000 -0.01329 -0.01251 1.68686 A12 2.05793 -0.00308 0.00000 0.00645 0.00530 2.06323 A13 1.60770 0.00196 0.00000 0.02305 0.02231 1.63001 A14 2.04631 0.00145 0.00000 -0.00589 -0.00529 2.04102 A15 2.04242 0.00159 0.00000 0.01324 0.01265 2.05507 A16 1.90185 -0.00660 0.00000 -0.04217 -0.04211 1.85974 A17 1.66345 0.00546 0.00000 0.02645 0.02666 1.69011 A18 2.07152 -0.00317 0.00000 -0.00912 -0.00925 2.06227 A19 1.99808 -0.00187 0.00000 -0.00743 -0.00762 1.99046 A20 1.94949 0.00372 0.00000 0.00435 0.00408 1.95357 A21 1.91751 -0.00621 0.00000 -0.01039 -0.01028 1.90723 A22 1.99623 -0.00482 0.00000 -0.01678 -0.01669 1.97954 A23 1.72464 0.01133 0.00000 0.03731 0.03737 1.76201 A24 1.85797 -0.00181 0.00000 -0.00344 -0.00331 1.85465 A25 1.86144 -0.00827 0.00000 -0.03179 -0.03024 1.83119 A26 1.93120 -0.00509 0.00000 -0.04411 -0.04521 1.88599 A27 1.76045 0.01017 0.00000 -0.02781 -0.02788 1.73258 A28 1.99626 0.00999 0.00000 0.05236 0.05063 2.04689 A29 1.99901 0.00313 0.00000 0.03999 0.03806 2.03707 A30 1.90029 -0.01029 0.00000 -0.00364 -0.00481 1.89548 A31 1.87008 -0.00497 0.00000 0.02246 0.02237 1.89245 A32 1.88309 -0.00799 0.00000 -0.05498 -0.05460 1.82850 A33 1.73296 0.00951 0.00000 0.00312 0.00294 1.73591 A34 2.01919 0.00968 0.00000 0.02570 0.02525 2.04444 A35 1.91060 -0.01003 0.00000 -0.01653 -0.01577 1.89484 A36 2.01952 0.00298 0.00000 0.01584 0.01543 2.03495 A37 2.02091 0.00750 0.00000 0.02942 0.02849 2.04940 A38 2.10408 -0.00092 0.00000 -0.00705 -0.00699 2.09709 A39 2.14527 -0.00564 0.00000 -0.01240 -0.01346 2.13181 A40 2.10142 -0.00101 0.00000 -0.00399 -0.00393 2.09749 A41 2.02405 0.00748 0.00000 0.02536 0.02499 2.04904 A42 2.14802 -0.00564 0.00000 -0.01605 -0.01646 2.13155 A43 2.32728 -0.00667 0.00000 -0.01931 -0.01967 2.30760 A44 1.82728 0.01125 0.00000 0.02125 0.02064 1.84791 A45 2.11508 -0.00310 0.00000 0.00619 0.00599 2.12107 A46 2.31425 -0.00673 0.00000 -0.00477 -0.00524 2.30901 A47 1.83223 0.01128 0.00000 0.01496 0.01524 1.84747 A48 2.12523 -0.00317 0.00000 -0.00484 -0.00528 2.11996 A49 1.93518 -0.00085 0.00000 -0.00661 -0.00710 1.92808 D1 -1.18846 -0.00497 0.00000 -0.00364 -0.00314 -1.19159 D2 3.12341 0.00096 0.00000 0.03979 0.03997 -3.11981 D3 0.57388 0.00219 0.00000 -0.03447 -0.03480 0.53908 D4 1.08053 -0.00607 0.00000 -0.00756 -0.00710 1.07343 D5 -0.89079 -0.00015 0.00000 0.03587 0.03600 -0.85478 D6 2.84287 0.00108 0.00000 -0.03839 -0.03876 2.80410 D7 3.05374 -0.00370 0.00000 -0.00480 -0.00443 3.04931 D8 1.08242 0.00223 0.00000 0.03863 0.03867 1.12110 D9 -1.46711 0.00346 0.00000 -0.03563 -0.03610 -1.50320 D10 -0.01854 0.00015 0.00000 0.02008 0.01994 0.00140 D11 2.28546 -0.00499 0.00000 -0.00703 -0.00723 2.27823 D12 -1.94003 -0.00891 0.00000 -0.01528 -0.01540 -1.95542 D13 -2.31068 0.00515 0.00000 0.03416 0.03417 -2.27651 D14 -0.00669 0.00001 0.00000 0.00705 0.00701 0.00032 D15 2.05101 -0.00391 0.00000 -0.00119 -0.00116 2.04985 D16 1.91146 0.00906 0.00000 0.04588 0.04588 1.95734 D17 -2.06773 0.00392 0.00000 0.01876 0.01872 -2.04901 D18 -0.01003 0.00000 0.00000 0.01052 0.01055 0.00052 D19 -1.13038 -0.00123 0.00000 0.04507 0.04473 -1.08565 D20 1.05072 0.00242 0.00000 0.06100 0.06024 1.11096 D21 3.05985 -0.00610 0.00000 0.02564 0.02601 3.08586 D22 0.97065 -0.00079 0.00000 0.02701 0.02694 0.99759 D23 -3.13144 0.00287 0.00000 0.04293 0.04246 -3.08898 D24 -1.12231 -0.00566 0.00000 0.00757 0.00823 -1.11408 D25 3.10767 -0.00413 0.00000 0.02206 0.02155 3.12922 D26 -0.99442 -0.00048 0.00000 0.03799 0.03706 -0.95735 D27 1.01471 -0.00900 0.00000 0.00263 0.00283 1.01755 D28 -0.61647 -0.00244 0.00000 0.04425 0.04436 -0.57211 D29 2.38039 0.00325 0.00000 0.08239 0.08300 2.46339 D30 1.12590 0.00281 0.00000 -0.00425 -0.00498 1.12092 D31 -2.16042 0.00850 0.00000 0.03389 0.03366 -2.12676 D32 3.12408 -0.00280 0.00000 -0.03045 -0.03088 3.09320 D33 -0.16224 0.00290 0.00000 0.00770 0.00776 -0.15448 D34 1.15740 0.00523 0.00000 0.03777 0.03791 1.19532 D35 -1.12401 0.00635 0.00000 0.05530 0.05539 -1.06862 D36 -3.08995 0.00386 0.00000 0.04453 0.04478 -3.04518 D37 3.12325 -0.00089 0.00000 0.00084 0.00077 3.12402 D38 0.84184 0.00023 0.00000 0.01838 0.01825 0.86009 D39 -1.12410 -0.00226 0.00000 0.00761 0.00763 -1.11647 D40 -0.53647 -0.00211 0.00000 -0.00532 -0.00570 -0.54217 D41 -2.81788 -0.00099 0.00000 0.01221 0.01178 -2.80611 D42 1.49936 -0.00348 0.00000 0.00144 0.00116 1.50052 D43 -1.13094 -0.00216 0.00000 0.02926 0.03005 -1.10089 D44 1.05413 0.00169 0.00000 0.04091 0.04071 1.09483 D45 -3.11755 0.00647 0.00000 0.03897 0.03896 -3.07859 D46 3.06119 -0.00297 0.00000 0.03613 0.03692 3.09811 D47 -1.03692 0.00089 0.00000 0.04778 0.04757 -0.98935 D48 1.07459 0.00566 0.00000 0.04584 0.04583 1.12041 D49 0.91788 0.00018 0.00000 0.04784 0.04907 0.96695 D50 3.10296 0.00403 0.00000 0.05949 0.05972 -3.12051 D51 -1.06872 0.00881 0.00000 0.05755 0.05798 -1.01075 D52 -2.40988 -0.00305 0.00000 -0.05036 -0.05069 -2.46057 D53 0.56458 0.00248 0.00000 0.01246 0.01278 0.57736 D54 2.21340 -0.00834 0.00000 -0.09204 -0.09237 2.12103 D55 -1.09532 -0.00281 0.00000 -0.02921 -0.02891 -1.12422 D56 0.20588 -0.00285 0.00000 -0.05551 -0.05593 0.14995 D57 -3.10283 0.00267 0.00000 0.00732 0.00754 -3.09530 D58 0.04432 -0.00001 0.00000 -0.05067 -0.04983 -0.00551 D59 -2.05615 0.00771 0.00000 -0.01327 -0.01248 -2.06862 D60 1.90756 0.00428 0.00000 -0.04381 -0.04315 1.86441 D61 2.14680 -0.00757 0.00000 -0.08824 -0.08902 2.05778 D62 0.04634 0.00015 0.00000 -0.05084 -0.05167 -0.00533 D63 -2.27314 -0.00328 0.00000 -0.08138 -0.08234 -2.35548 D64 -1.87530 -0.00406 0.00000 0.00616 0.00631 -1.86898 D65 2.30742 0.00365 0.00000 0.04355 0.04367 2.35109 D66 -0.01205 0.00023 0.00000 0.01302 0.01299 0.00094 D67 1.17540 -0.00150 0.00000 0.04223 0.04238 1.21778 D68 -2.13170 0.00859 0.00000 0.08056 0.08071 -2.05099 D69 -0.81608 0.00096 0.00000 0.07929 0.07954 -0.73654 D70 2.16001 0.01105 0.00000 0.11762 0.11787 2.27788 D71 -3.07565 -0.00632 0.00000 -0.02204 -0.02229 -3.09794 D72 -0.09956 0.00377 0.00000 0.01628 0.01604 -0.08352 D73 -1.25028 0.00168 0.00000 0.04125 0.04096 -1.20931 D74 2.07276 -0.00838 0.00000 -0.01453 -0.01484 2.05792 D75 3.07802 0.00613 0.00000 0.02026 0.02001 3.09803 D76 0.11788 -0.00394 0.00000 -0.03552 -0.03580 0.08208 D77 0.75872 -0.00077 0.00000 -0.01538 -0.01568 0.74303 D78 -2.20143 -0.01083 0.00000 -0.07117 -0.07149 -2.27292 D79 0.03172 0.00011 0.00000 -0.03528 -0.03510 -0.00338 D80 -2.95452 -0.00716 0.00000 -0.07984 -0.07921 -3.03373 D81 2.99393 0.00736 0.00000 0.03628 0.03559 3.02952 D82 0.00769 0.00010 0.00000 -0.00828 -0.00852 -0.00083 D83 -0.18497 0.00594 0.00000 0.04721 0.04733 -0.13764 D84 3.11063 -0.00189 0.00000 0.00342 0.00241 3.11304 D85 0.17826 -0.00596 0.00000 -0.04023 -0.04007 0.13818 D86 -3.10648 0.00213 0.00000 -0.00736 -0.00714 -3.11362 Item Value Threshold Converged? Maximum Force 0.057313 0.000450 NO RMS Force 0.008200 0.000300 NO Maximum Displacement 0.214834 0.001800 NO RMS Displacement 0.045243 0.001200 NO Predicted change in Energy=-1.491364D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588534 -2.382998 0.780484 2 6 0 -0.312560 -1.339529 1.394555 3 6 0 -0.303762 -1.334104 -1.392464 4 6 0 0.592869 -2.380949 -0.776137 5 1 0 1.602744 -2.379605 1.192581 6 1 0 0.113823 -3.305355 1.140423 7 1 0 1.609590 -2.376803 -1.182214 8 1 0 0.119798 -3.301917 -1.141078 9 6 0 0.997968 0.388293 0.678931 10 1 0 1.956130 0.237127 1.173916 11 6 0 0.991879 0.386851 -0.683080 12 1 0 1.947802 0.239513 -1.184049 13 1 0 -0.323692 -1.279758 -2.480091 14 1 0 -0.335964 -1.284905 2.482080 15 6 0 -1.468258 -0.969440 -0.686716 16 1 0 -2.369447 -0.790271 -1.266738 17 6 0 -1.471340 -0.970376 0.684229 18 1 0 -2.375192 -0.791206 1.260237 19 6 0 0.176443 1.508222 -1.146049 20 6 0 0.186201 1.509118 1.147477 21 8 0 -0.079812 1.919672 -2.243647 22 8 0 -0.061080 1.923340 2.246044 23 8 0 -0.191749 2.211808 0.001308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509265 0.000000 3 C 2.572561 2.787038 0.000000 4 C 1.556628 2.572209 1.509864 0.000000 5 H 1.094741 2.188822 3.377912 2.212623 0.000000 6 H 1.098022 2.027525 3.236622 2.181104 1.754030 7 H 2.212414 3.377919 2.189141 1.094824 2.374807 8 H 2.180946 3.235326 2.028517 1.097798 2.914747 9 C 2.803212 2.283631 2.991960 3.154366 2.879383 10 H 2.981637 2.771549 3.763268 3.537727 2.640553 11 C 3.158602 2.999753 2.267950 2.797961 3.397725 12 H 3.547472 3.775157 2.754859 2.978096 3.553479 13 H 3.560989 3.875123 1.089166 2.226244 4.290610 14 H 2.226193 1.089147 3.874990 3.560901 2.572891 15 C 2.895033 2.409210 1.409649 2.499719 3.866701 16 H 3.934151 3.408071 2.139770 3.397978 4.934828 17 C 2.499570 1.408406 2.410019 2.895400 3.419699 18 H 3.398181 2.138492 3.409162 3.934905 4.283873 19 C 4.361529 3.847529 2.893118 3.928854 4.755915 20 C 3.930028 2.902516 3.843862 4.358702 4.138937 21 O 5.301416 4.890100 3.370716 4.593628 5.755210 22 O 4.595042 3.381507 4.889640 5.299823 4.732170 23 O 4.725272 3.816770 3.811646 4.723713 5.071530 6 7 8 9 10 6 H 0.000000 7 H 2.914477 0.000000 8 H 2.281512 1.754140 0.000000 9 C 3.825928 3.388761 4.207287 0.000000 10 H 3.993044 3.536110 4.610439 1.089006 0.000000 11 C 4.210527 2.875498 3.818023 1.362025 2.097767 12 H 4.618738 2.638087 3.985621 2.096429 2.357981 13 H 4.171641 2.574018 2.465515 3.809015 4.566212 14 H 2.466693 4.290044 4.171730 2.798270 3.046567 15 C 3.361238 3.420429 2.858114 3.129009 4.079729 16 H 4.276295 4.284502 3.538430 4.063758 5.071780 17 C 2.858843 3.867012 3.361480 2.818421 3.666798 18 H 3.539844 4.935400 4.277260 3.620407 4.452558 19 C 5.329391 4.141092 4.810475 2.293403 3.188292 20 C 4.815023 4.749093 5.328034 1.461079 2.179750 21 O 6.228189 4.737132 5.340458 3.471051 4.319230 22 O 5.347172 5.747637 6.229657 2.435939 2.839350 23 O 5.641813 5.069606 5.639439 2.280309 3.144481 11 12 13 14 15 11 C 0.000000 12 H 1.089251 0.000000 13 H 2.781648 3.024499 0.000000 14 H 3.817875 4.580386 4.962188 0.000000 15 C 2.809237 3.657646 2.150005 3.379774 0.000000 16 H 3.608987 4.439136 2.428360 4.293408 1.086586 17 C 3.127147 4.079808 3.380198 2.149482 1.370949 18 H 4.062200 5.072001 4.293877 2.427980 2.155208 19 C 1.461763 2.179170 3.130916 4.607324 3.009125 20 C 2.293368 3.186087 4.604027 3.140125 3.499249 21 O 2.435864 2.838468 3.217411 5.715542 3.563535 22 O 3.471208 4.316992 5.715344 3.228639 4.353091 23 O 2.280314 3.142085 4.285532 4.289759 3.496168 16 17 18 19 20 16 H 0.000000 17 C 2.155297 0.000000 18 H 2.526982 1.086662 0.000000 19 C 3.432083 3.494075 4.193855 0.000000 20 C 4.200828 3.018266 3.444552 2.293547 0.000000 21 O 3.679751 4.342947 4.989472 1.199866 3.426228 22 O 5.003187 3.577945 3.700769 3.425644 1.199824 23 O 3.919540 3.497147 3.920513 1.395359 1.396539 21 22 23 21 O 0.000000 22 O 4.489732 0.000000 23 O 2.266649 2.266965 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.367409 0.781731 0.650663 2 6 0 -1.345446 1.393066 -0.276560 3 6 0 -1.339246 -1.393910 -0.259027 4 6 0 -2.364941 -0.774867 0.659899 5 1 0 -2.340360 1.197056 1.663200 6 1 0 -3.300700 1.140037 0.196531 7 1 0 -2.336913 -1.177705 1.677531 8 1 0 -3.296656 -1.141433 0.209680 9 6 0 0.412727 0.681843 0.995431 10 1 0 0.283931 1.179857 1.955290 11 6 0 0.411422 -0.680180 0.993710 12 1 0 0.286604 -1.178121 1.954408 13 1 0 -1.285159 -2.481588 -0.276765 14 1 0 -1.291607 2.480518 -0.304696 15 6 0 -1.002086 -0.691827 -1.433979 16 1 0 -0.843943 -1.274693 -2.337266 17 6 0 -1.003374 0.679102 -1.441399 18 1 0 -0.845530 1.252251 -2.351025 19 6 0 1.513492 -1.145598 0.153723 20 6 0 1.514146 1.147948 0.156162 21 8 0 1.919055 -2.243952 -0.108601 22 8 0 1.922242 2.245776 -0.104240 23 8 0 2.208032 0.000673 -0.234486 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2266424 0.8349201 0.6367147 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.4434356080 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= 215 RedAO= T EigKep= 8.49D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\TS New\Part3 Endo TS 631 new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.009154 0.002873 -0.002158 Ang= 1.13 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. 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) = -612.654254316 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0088 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 -0.005417256 -0.008201065 0.002107685 2 6 0.008593615 0.019762798 -0.014161062 3 6 0.008231621 0.019803713 0.014597303 4 6 -0.005397654 -0.008082272 -0.002192715 5 1 -0.001035425 0.002968647 0.000339741 6 1 0.005863516 -0.006665856 -0.002821662 7 1 -0.001041069 0.002972651 -0.000319349 8 1 0.005798768 -0.006695653 0.002797947 9 6 0.010001157 -0.012381248 0.041091113 10 1 -0.008003271 -0.010303043 0.009435154 11 6 0.009921482 -0.012605321 -0.041267828 12 1 -0.008072191 -0.010323385 -0.009379524 13 1 0.002781547 0.002555347 0.001649301 14 1 0.002809280 0.002541435 -0.001627606 15 6 -0.002595722 -0.017408984 -0.024684959 16 1 -0.000050725 0.011254649 0.002641888 17 6 -0.003094278 -0.017302869 0.024381689 18 1 -0.000014716 0.011257831 -0.002645030 19 6 0.005415942 0.018459499 0.001190431 20 6 0.005493183 0.018354672 -0.001296917 21 8 -0.002284359 -0.001561907 -0.002875987 22 8 -0.002257021 -0.001564763 0.002910415 23 8 -0.025646421 0.003165124 0.000129974 ------------------------------------------------------------------- Cartesian Forces: Max 0.041267828 RMS 0.011866654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035798624 RMS 0.005437856 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 --- -0.03616 0.00007 0.00139 0.00508 0.00872 Eigenvalues --- 0.01388 0.01412 0.01523 0.01712 0.01799 Eigenvalues --- 0.01847 0.02370 0.02415 0.02620 0.02839 Eigenvalues --- 0.03295 0.03840 0.04095 0.04121 0.04412 Eigenvalues --- 0.04439 0.04526 0.04663 0.05059 0.06170 Eigenvalues --- 0.07209 0.07215 0.07764 0.08230 0.08907 Eigenvalues --- 0.09432 0.10706 0.11800 0.12163 0.12509 Eigenvalues --- 0.14511 0.14913 0.18110 0.19082 0.23199 Eigenvalues --- 0.27448 0.27616 0.28501 0.28866 0.30299 Eigenvalues --- 0.31982 0.32836 0.33234 0.33440 0.33649 Eigenvalues --- 0.33892 0.33911 0.34666 0.35030 0.35207 Eigenvalues --- 0.36164 0.36183 0.36393 0.43645 0.48088 Eigenvalues --- 0.60117 0.93852 0.94836 Eigenvectors required to have negative eigenvalues: R9 R5 D53 D28 D40 1 0.58202 0.56887 -0.14809 0.14578 0.14120 D3 D52 D29 D42 D9 1 -0.13983 -0.13223 0.13105 0.10763 -0.10643 RFO step: Lambda0=3.638859264D-03 Lambda=-2.94966822D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.944 Iteration 1 RMS(Cart)= 0.04703362 RMS(Int)= 0.00295265 Iteration 2 RMS(Cart)= 0.00254607 RMS(Int)= 0.00106872 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00106872 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85210 0.00913 0.00000 0.01153 0.01156 2.86366 R2 2.94160 0.00280 0.00000 0.00166 0.00174 2.94334 R3 2.06876 -0.00083 0.00000 -0.00111 -0.00111 2.06765 R4 2.07496 0.00214 0.00000 0.00241 0.00241 2.07737 R5 4.31544 -0.01092 0.00000 0.09013 0.09003 4.40547 R6 2.05819 -0.00156 0.00000 -0.00297 -0.00297 2.05522 R7 2.66150 -0.00350 0.00000 -0.03606 -0.03597 2.62553 R8 2.85323 0.00909 0.00000 0.01149 0.01152 2.86475 R9 4.28581 -0.01094 0.00000 0.08246 0.08239 4.36820 R10 2.05823 -0.00157 0.00000 -0.00298 -0.00298 2.05525 R11 2.66385 -0.00390 0.00000 -0.03711 -0.03701 2.62684 R12 2.06892 -0.00084 0.00000 -0.00114 -0.00114 2.06778 R13 2.07454 0.00219 0.00000 0.00251 0.00251 2.07705 R14 2.05792 -0.00132 0.00000 -0.00867 -0.00867 2.04926 R15 2.57385 0.03580 0.00000 0.04117 0.04194 2.61579 R16 2.76104 0.01796 0.00000 0.03391 0.03424 2.79528 R17 2.05839 -0.00137 0.00000 -0.00880 -0.00880 2.04959 R18 2.76233 0.01811 0.00000 0.03481 0.03513 2.79746 R19 2.05335 0.00049 0.00000 -0.00041 -0.00041 2.05294 R20 2.59072 0.01296 0.00000 0.04459 0.04479 2.63550 R21 2.05349 0.00047 0.00000 -0.00049 -0.00049 2.05301 R22 2.26742 0.00258 0.00000 0.00250 0.00250 2.26992 R23 2.63685 0.00935 0.00000 0.00367 0.00281 2.63965 R24 2.26734 0.00259 0.00000 0.00252 0.00252 2.26986 R25 2.63908 0.00932 0.00000 0.00412 0.00327 2.64235 A1 1.99064 -0.00113 0.00000 -0.00966 -0.00979 1.98085 A2 1.97994 -0.00345 0.00000 -0.02722 -0.02731 1.95263 A3 1.76122 0.00783 0.00000 0.05768 0.05785 1.81906 A4 1.95395 0.00194 0.00000 0.00342 0.00260 1.95655 A5 1.90722 -0.00364 0.00000 -0.01029 -0.01021 1.89701 A6 1.85432 -0.00116 0.00000 -0.00826 -0.00788 1.84643 A7 1.62379 0.00126 0.00000 -0.01528 -0.01588 1.60791 A8 2.04178 0.00087 0.00000 -0.00188 -0.00336 2.03842 A9 2.05696 0.00119 0.00000 0.03243 0.03241 2.08936 A10 1.86219 -0.00478 0.00000 -0.05698 -0.05707 1.80512 A11 1.68686 0.00355 0.00000 0.01073 0.01133 1.69819 A12 2.06323 -0.00193 0.00000 0.00278 0.00173 2.06496 A13 1.63001 0.00124 0.00000 -0.01381 -0.01445 1.61556 A14 2.04102 0.00087 0.00000 -0.00192 -0.00334 2.03768 A15 2.05507 0.00125 0.00000 0.03239 0.03238 2.08745 A16 1.85974 -0.00478 0.00000 -0.05783 -0.05793 1.80181 A17 1.69011 0.00356 0.00000 0.01196 0.01254 1.70265 A18 2.06227 -0.00198 0.00000 0.00235 0.00135 2.06362 A19 1.99046 -0.00105 0.00000 -0.00960 -0.00974 1.98073 A20 1.95357 0.00189 0.00000 0.00320 0.00238 1.95595 A21 1.90723 -0.00362 0.00000 -0.01014 -0.01006 1.89717 A22 1.97954 -0.00346 0.00000 -0.02718 -0.02726 1.95228 A23 1.76201 0.00776 0.00000 0.05745 0.05761 1.81962 A24 1.85465 -0.00114 0.00000 -0.00808 -0.00770 1.84695 A25 1.83119 -0.00664 0.00000 -0.10151 -0.09918 1.73202 A26 1.88599 -0.00299 0.00000 -0.01716 -0.01700 1.86899 A27 1.73258 0.00611 0.00000 -0.01549 -0.01570 1.71688 A28 2.04689 0.00700 0.00000 0.07774 0.07417 2.12106 A29 2.03707 0.00215 0.00000 0.04197 0.03740 2.07448 A30 1.89548 -0.00626 0.00000 -0.01334 -0.01410 1.88138 A31 1.89245 -0.00299 0.00000 -0.01574 -0.01555 1.87690 A32 1.82850 -0.00666 0.00000 -0.10227 -0.09997 1.72853 A33 1.73591 0.00615 0.00000 -0.01462 -0.01484 1.72107 A34 2.04444 0.00704 0.00000 0.07789 0.07441 2.11885 A35 1.89484 -0.00632 0.00000 -0.01384 -0.01453 1.88030 A36 2.03495 0.00218 0.00000 0.04197 0.03751 2.07245 A37 2.04940 0.00507 0.00000 0.04057 0.03745 2.08685 A38 2.09709 -0.00099 0.00000 -0.01017 -0.01055 2.08655 A39 2.13181 -0.00355 0.00000 -0.01908 -0.02215 2.10967 A40 2.09749 -0.00105 0.00000 -0.01023 -0.01060 2.08689 A41 2.04904 0.00513 0.00000 0.04072 0.03764 2.08668 A42 2.13155 -0.00354 0.00000 -0.01897 -0.02202 2.10954 A43 2.30760 -0.00435 0.00000 -0.01881 -0.01987 2.28773 A44 1.84791 0.00703 0.00000 0.02587 0.02486 1.87278 A45 2.12107 -0.00190 0.00000 0.00195 0.00095 2.12202 A46 2.30901 -0.00437 0.00000 -0.01853 -0.01959 2.28942 A47 1.84747 0.00706 0.00000 0.02585 0.02488 1.87235 A48 2.11996 -0.00190 0.00000 0.00173 0.00074 2.12069 A49 1.92808 -0.00065 0.00000 -0.00963 -0.01125 1.91682 D1 -1.19159 -0.00298 0.00000 -0.02733 -0.02701 -1.21860 D2 -3.11981 0.00159 0.00000 0.04721 0.04761 -3.07219 D3 0.53908 0.00191 0.00000 -0.01890 -0.01852 0.52056 D4 1.07343 -0.00450 0.00000 -0.05708 -0.05675 1.01668 D5 -0.85478 0.00007 0.00000 0.01746 0.01787 -0.83691 D6 2.80410 0.00039 0.00000 -0.04865 -0.04826 2.75584 D7 3.04931 -0.00287 0.00000 -0.04545 -0.04557 3.00374 D8 1.12110 0.00170 0.00000 0.02909 0.02905 1.15015 D9 -1.50320 0.00202 0.00000 -0.03702 -0.03708 -1.54028 D10 0.00140 -0.00002 0.00000 0.00030 0.00030 0.00170 D11 2.27823 -0.00414 0.00000 -0.04414 -0.04439 2.23384 D12 -1.95542 -0.00671 0.00000 -0.05863 -0.05879 -2.01421 D13 -2.27651 0.00412 0.00000 0.04471 0.04495 -2.23156 D14 0.00032 0.00000 0.00000 0.00027 0.00027 0.00059 D15 2.04985 -0.00257 0.00000 -0.01422 -0.01413 2.03572 D16 1.95734 0.00669 0.00000 0.05939 0.05955 2.01689 D17 -2.04901 0.00257 0.00000 0.01495 0.01486 -2.03415 D18 0.00052 0.00001 0.00000 0.00046 0.00046 0.00098 D19 -1.08565 -0.00138 0.00000 -0.00184 -0.00232 -1.08797 D20 1.11096 0.00133 0.00000 0.02089 0.02066 1.13162 D21 3.08586 -0.00390 0.00000 -0.00578 -0.00617 3.07969 D22 0.99759 -0.00108 0.00000 -0.02264 -0.02252 0.97508 D23 -3.08898 0.00164 0.00000 0.00009 0.00046 -3.08852 D24 -1.11408 -0.00359 0.00000 -0.02658 -0.02637 -1.14045 D25 3.12922 -0.00323 0.00000 -0.03359 -0.03394 3.09528 D26 -0.95735 -0.00051 0.00000 -0.01087 -0.01096 -0.96831 D27 1.01755 -0.00574 0.00000 -0.03754 -0.03779 0.97976 D28 -0.57211 -0.00200 0.00000 0.02162 0.02122 -0.55089 D29 2.46339 0.00338 0.00000 0.13982 0.14080 2.60420 D30 1.12092 0.00159 0.00000 0.01589 0.01542 1.13634 D31 -2.12676 0.00698 0.00000 0.13410 0.13500 -1.99176 D32 3.09320 -0.00253 0.00000 -0.04407 -0.04457 3.04864 D33 -0.15448 0.00285 0.00000 0.07413 0.07502 -0.07946 D34 1.19532 0.00298 0.00000 0.02871 0.02841 1.22373 D35 -1.06862 0.00449 0.00000 0.05861 0.05831 -1.01031 D36 -3.04518 0.00288 0.00000 0.04690 0.04705 -2.99813 D37 3.12402 -0.00160 0.00000 -0.04608 -0.04650 3.07753 D38 0.86009 -0.00008 0.00000 -0.01618 -0.01660 0.84349 D39 -1.11647 -0.00169 0.00000 -0.02789 -0.02786 -1.14433 D40 -0.54217 -0.00194 0.00000 0.01777 0.01736 -0.52481 D41 -2.80611 -0.00043 0.00000 0.04767 0.04726 -2.75885 D42 1.50052 -0.00204 0.00000 0.03596 0.03600 1.53652 D43 -1.10089 -0.00139 0.00000 -0.01891 -0.01867 -1.11956 D44 1.09483 0.00134 0.00000 0.00389 0.00436 1.09919 D45 -3.07859 0.00388 0.00000 0.00782 0.00821 -3.07037 D46 3.09811 -0.00166 0.00000 0.00194 0.00158 3.09969 D47 -0.98935 0.00107 0.00000 0.02475 0.02461 -0.96474 D48 1.12041 0.00361 0.00000 0.02868 0.02847 1.14888 D49 0.96695 0.00056 0.00000 0.01325 0.01336 0.98031 D50 -3.12051 0.00329 0.00000 0.03605 0.03640 -3.08411 D51 -1.01075 0.00583 0.00000 0.03998 0.04025 -0.97049 D52 -2.46057 -0.00339 0.00000 -0.13899 -0.13996 -2.60053 D53 0.57736 0.00201 0.00000 -0.02006 -0.01965 0.55771 D54 2.12103 -0.00699 0.00000 -0.13586 -0.13678 1.98425 D55 -1.12422 -0.00159 0.00000 -0.01693 -0.01647 -1.14069 D56 0.14995 -0.00286 0.00000 -0.07550 -0.07640 0.07356 D57 -3.09530 0.00254 0.00000 0.04343 0.04392 -3.05138 D58 -0.00551 0.00003 0.00000 -0.00095 -0.00092 -0.00643 D59 -2.06862 0.00636 0.00000 0.09306 0.09519 -1.97344 D60 1.86441 0.00287 0.00000 -0.03114 -0.03091 1.83350 D61 2.05778 -0.00634 0.00000 -0.09546 -0.09760 1.96019 D62 -0.00533 -0.00001 0.00000 -0.00145 -0.00148 -0.00682 D63 -2.35548 -0.00350 0.00000 -0.12565 -0.12758 -2.48307 D64 -1.86898 -0.00285 0.00000 0.03039 0.03019 -1.83879 D65 2.35109 0.00348 0.00000 0.12440 0.12630 2.47739 D66 0.00094 -0.00001 0.00000 0.00020 0.00020 0.00114 D67 1.21778 -0.00161 0.00000 -0.00069 -0.00068 1.21710 D68 -2.05099 0.00586 0.00000 0.08518 0.08507 -1.96592 D69 -0.73654 0.00171 0.00000 0.11282 0.11325 -0.62329 D70 2.27788 0.00918 0.00000 0.19869 0.19900 2.47687 D71 -3.09794 -0.00425 0.00000 -0.03056 -0.03005 -3.12798 D72 -0.08352 0.00323 0.00000 0.05531 0.05570 -0.02782 D73 -1.20931 0.00159 0.00000 0.00239 0.00237 -1.20694 D74 2.05792 -0.00589 0.00000 -0.08397 -0.08387 1.97405 D75 3.09803 0.00426 0.00000 0.03065 0.03012 3.12815 D76 0.08208 -0.00322 0.00000 -0.05571 -0.05611 0.02596 D77 0.74303 -0.00172 0.00000 -0.11131 -0.11177 0.63126 D78 -2.27292 -0.00920 0.00000 -0.19767 -0.19801 -2.47093 D79 -0.00338 -0.00001 0.00000 -0.00086 -0.00085 -0.00423 D80 -3.03373 -0.00620 0.00000 -0.12854 -0.12577 3.12369 D81 3.02952 0.00619 0.00000 0.12749 0.12471 -3.12895 D82 -0.00083 0.00000 0.00000 -0.00019 -0.00020 -0.00103 D83 -0.13764 0.00517 0.00000 0.09324 0.09343 -0.04422 D84 3.11304 -0.00102 0.00000 0.02036 0.01920 3.13224 D85 0.13818 -0.00516 0.00000 -0.09310 -0.09328 0.04490 D86 -3.11362 0.00100 0.00000 -0.02077 -0.01964 -3.13327 Item Value Threshold Converged? Maximum Force 0.035799 0.000450 NO RMS Force 0.005438 0.000300 NO Maximum Displacement 0.231549 0.001800 NO RMS Displacement 0.046540 0.001200 NO Predicted change in Energy=-1.824020D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591546 -2.396340 0.781504 2 6 0 -0.335821 -1.360445 1.384249 3 6 0 -0.325166 -1.353794 -1.381574 4 6 0 0.596778 -2.393733 -0.776036 5 1 0 1.601690 -2.330027 1.196691 6 1 0 0.186967 -3.356938 1.130816 7 1 0 1.610034 -2.326617 -1.183620 8 1 0 0.193712 -3.352556 -1.131387 9 6 0 1.031874 0.394896 0.689245 10 1 0 1.926589 0.151627 1.251627 11 6 0 1.024113 0.392992 -0.694950 12 1 0 1.915475 0.153887 -1.264731 13 1 0 -0.316737 -1.263805 -2.465404 14 1 0 -0.331518 -1.270053 2.468052 15 6 0 -1.475527 -0.975302 -0.699154 16 1 0 -2.354243 -0.667750 -1.259035 17 6 0 -1.479683 -0.976340 0.695488 18 1 0 -2.361502 -0.668676 1.250477 19 6 0 0.173807 1.519043 -1.142640 20 6 0 0.186300 1.519958 1.144512 21 8 0 -0.108846 1.905184 -2.244390 22 8 0 -0.084723 1.909431 2.247979 23 8 0 -0.274192 2.182088 0.002280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515384 0.000000 3 C 2.570247 2.765852 0.000000 4 C 1.557551 2.569874 1.515959 0.000000 5 H 1.094152 2.174677 3.363519 2.214849 0.000000 6 H 1.099296 2.079307 3.253763 2.175268 1.749379 7 H 2.214473 3.363598 2.174988 1.094220 2.380328 8 H 2.175264 3.252281 2.080115 1.099126 2.906529 9 C 2.827260 2.331275 3.031134 3.180065 2.829735 10 H 2.914703 2.724418 3.777624 3.515491 2.503435 11 C 3.185499 3.040893 2.311551 2.820466 3.365521 12 H 3.527538 3.791916 2.703189 2.910010 3.510967 13 H 3.556687 3.850913 1.087592 2.228276 4.269441 14 H 2.228231 1.087575 3.850542 3.556472 2.545034 15 C 2.912814 2.405791 1.390066 2.512430 3.859893 16 H 3.978629 3.397175 2.145419 3.452655 4.944002 17 C 2.512725 1.389370 2.406152 2.913087 3.402725 18 H 3.453295 2.144720 3.397609 3.979195 4.297659 19 C 4.382585 3.864755 2.925620 3.952609 4.725109 20 C 3.953907 2.937142 3.860202 4.378809 4.102248 21 O 5.305628 4.887010 3.378192 4.597245 5.718740 22 O 4.598646 3.391337 4.886728 5.303426 4.682115 23 O 4.724266 3.803048 3.797382 4.722552 5.030381 6 7 8 9 10 6 H 0.000000 7 H 2.905735 0.000000 8 H 2.262217 1.749642 0.000000 9 C 3.871061 3.353883 4.249778 0.000000 10 H 3.918024 3.488887 4.578310 1.084421 0.000000 11 C 4.253964 2.824602 3.861240 1.384218 2.159139 12 H 4.588276 2.500555 3.908631 2.157975 2.516383 13 H 4.191387 2.546564 2.530423 3.810755 4.566429 14 H 2.532215 4.268567 4.191497 2.791961 2.932561 15 C 3.432909 3.403152 2.936753 3.176815 4.080430 16 H 4.404641 4.298025 3.703586 4.048556 5.029943 17 C 2.938448 3.860136 3.432801 2.861512 3.631018 18 H 3.706179 4.944360 4.405180 3.600162 4.365847 19 C 5.379959 4.105305 4.871652 2.314257 3.267198 20 C 4.876914 4.716286 5.377840 1.479198 2.216395 21 O 6.258550 4.689128 5.382764 3.491193 4.409092 22 O 5.390408 5.708956 6.259884 2.443410 2.850959 23 O 5.671601 5.028428 5.668899 2.317711 3.244545 11 12 13 14 15 11 C 0.000000 12 H 1.084595 0.000000 13 H 2.770805 2.904176 0.000000 14 H 3.822046 4.583694 4.933482 0.000000 15 C 2.849640 3.618541 2.132057 3.380359 0.000000 16 H 3.585618 4.348059 2.441729 4.283148 1.086368 17 C 3.174490 4.080070 3.380283 2.132260 1.394648 18 H 4.046507 5.029454 4.282875 2.442330 2.163339 19 C 1.480350 2.216294 3.120029 4.590370 3.023035 20 C 2.314218 3.265064 4.586270 3.131142 3.519531 21 O 2.443581 2.850377 3.183482 5.686723 3.542989 22 O 3.491409 4.407023 5.686759 3.196632 4.352196 23 O 2.317885 3.242461 4.238567 4.242710 3.450265 16 17 18 19 20 16 H 0.000000 17 C 2.163386 0.000000 18 H 2.509523 1.086405 0.000000 19 C 3.344645 3.512788 4.115934 0.000000 20 C 4.125223 3.034572 3.360452 2.287186 0.000000 21 O 3.554255 4.338808 4.890124 1.201188 3.423473 22 O 4.908333 3.561435 3.581252 3.422796 1.201159 23 O 3.746879 3.451002 3.747227 1.396844 1.398271 21 22 23 21 O 0.000000 22 O 4.492436 0.000000 23 O 2.269700 2.270111 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.382962 0.783377 0.628668 2 6 0 -1.355713 1.382278 -0.310728 3 6 0 -1.348575 -1.383474 -0.288379 4 6 0 -2.380088 -0.774126 0.640496 5 1 0 -2.307434 1.202861 1.636387 6 1 0 -3.347284 1.130868 0.231447 7 1 0 -2.303612 -1.177392 1.654816 8 1 0 -3.342523 -1.131285 0.247767 9 6 0 0.412213 0.693275 1.043729 10 1 0 0.177092 1.259430 1.938242 11 6 0 0.410432 -0.690941 1.041870 12 1 0 0.179604 -1.256951 1.937804 13 1 0 -1.258360 -2.467248 -0.276169 14 1 0 -1.265438 2.466099 -0.311862 15 6 0 -0.980760 -0.705912 -1.445057 16 1 0 -0.681213 -1.269492 -2.324173 17 6 0 -0.982033 0.688699 -1.455132 18 1 0 -0.682558 1.239966 -2.342090 19 6 0 1.528689 -1.142128 0.183168 20 6 0 1.529397 1.145056 0.185930 21 8 0 1.912374 -2.245030 -0.098334 22 8 0 1.916209 2.247401 -0.093346 23 8 0 2.187431 0.000944 -0.275765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2166355 0.8308203 0.6366208 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.9539230594 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= 215 RedAO= T EigKep= 8.54D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\TS New\Part3 Endo TS 631 new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000357 0.004438 -0.000010 Ang= 0.51 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. 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) = -612.672712449 A.U. after 14 cycles NFock= 14 Conv=0.45D-08 -V/T= 2.0091 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 -0.004096862 -0.003533378 0.000784903 2 6 0.006240682 0.006935072 -0.004259891 3 6 0.006128935 0.006750831 0.004348247 4 6 -0.004038146 -0.003416083 -0.000834586 5 1 -0.000075757 0.001599719 -0.000286423 6 1 0.002776354 -0.001724361 -0.000599062 7 1 -0.000078842 0.001575932 0.000280679 8 1 0.002752282 -0.001732429 0.000591147 9 6 0.004033987 0.002941879 0.006316094 10 1 -0.005768067 -0.007151817 0.005802805 11 6 0.004131584 0.002939023 -0.006418707 12 1 -0.005773881 -0.007137795 -0.005737454 13 1 0.002185645 0.001304010 0.000228715 14 1 0.002171050 0.001304119 -0.000221912 15 6 -0.004722014 -0.010727660 -0.006819866 16 1 0.001700546 0.007345102 0.000908956 17 6 -0.004773472 -0.010758414 0.006774972 18 1 0.001716781 0.007323805 -0.000886842 19 6 0.003094434 0.004904087 -0.000614011 20 6 0.003124530 0.004889901 0.000555990 21 8 0.000530786 0.000240986 -0.000456815 22 8 0.000524335 0.000217976 0.000450712 23 8 -0.011784891 -0.004090506 0.000092349 ------------------------------------------------------------------- Cartesian Forces: Max 0.011784891 RMS 0.004473812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008177819 RMS 0.001936651 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03379 0.00008 0.00139 0.00507 0.00902 Eigenvalues --- 0.01403 0.01409 0.01520 0.01676 0.01772 Eigenvalues --- 0.01841 0.02360 0.02404 0.02622 0.02717 Eigenvalues --- 0.03289 0.03809 0.04069 0.04102 0.04385 Eigenvalues --- 0.04414 0.04539 0.04656 0.04998 0.06150 Eigenvalues --- 0.07166 0.07203 0.07745 0.08193 0.08885 Eigenvalues --- 0.09371 0.10677 0.11425 0.12002 0.12434 Eigenvalues --- 0.14370 0.14857 0.18040 0.18932 0.23109 Eigenvalues --- 0.27344 0.27422 0.28464 0.28695 0.30228 Eigenvalues --- 0.31942 0.32836 0.33231 0.33435 0.33649 Eigenvalues --- 0.33892 0.33909 0.34657 0.35030 0.35203 Eigenvalues --- 0.36125 0.36181 0.36387 0.43535 0.48006 Eigenvalues --- 0.59873 0.93846 0.94831 Eigenvectors required to have negative eigenvalues: R9 R5 D53 D28 D40 1 0.59426 0.57243 -0.15038 0.14646 0.14324 D3 D52 D29 D42 D9 1 -0.14068 -0.12426 0.12221 0.10858 -0.10636 RFO step: Lambda0=5.403396623D-04 Lambda=-1.28389571D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04092938 RMS(Int)= 0.00247913 Iteration 2 RMS(Cart)= 0.00213196 RMS(Int)= 0.00103323 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00103323 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86366 0.00206 0.00000 0.00114 0.00124 2.86490 R2 2.94334 0.00096 0.00000 0.00263 0.00287 2.94621 R3 2.06765 -0.00009 0.00000 0.00120 0.00120 2.06884 R4 2.07737 0.00030 0.00000 -0.00118 -0.00118 2.07618 R5 4.40547 -0.00421 0.00000 0.00901 0.00882 4.41429 R6 2.05522 -0.00010 0.00000 -0.00006 -0.00006 2.05516 R7 2.62553 0.00051 0.00000 -0.00295 -0.00275 2.62278 R8 2.86475 0.00201 0.00000 0.00046 0.00054 2.86529 R9 4.36820 -0.00411 0.00000 0.02186 0.02166 4.38986 R10 2.05525 -0.00010 0.00000 -0.00005 -0.00005 2.05520 R11 2.62684 0.00053 0.00000 -0.00374 -0.00353 2.62332 R12 2.06778 -0.00009 0.00000 0.00115 0.00115 2.06892 R13 2.07705 0.00032 0.00000 -0.00091 -0.00091 2.07613 R14 2.04926 -0.00014 0.00000 -0.00358 -0.00358 2.04568 R15 2.61579 0.00818 0.00000 0.00825 0.00826 2.62405 R16 2.79528 0.00343 0.00000 0.00653 0.00672 2.80200 R17 2.04959 -0.00015 0.00000 -0.00379 -0.00379 2.04580 R18 2.79746 0.00348 0.00000 0.00632 0.00653 2.80399 R19 2.05294 0.00024 0.00000 -0.00022 -0.00022 2.05272 R20 2.63550 0.00376 0.00000 0.02377 0.02419 2.65969 R21 2.05301 0.00023 0.00000 -0.00028 -0.00028 2.05273 R22 2.26992 0.00037 0.00000 0.00109 0.00109 2.27101 R23 2.63965 0.00226 0.00000 0.00328 0.00274 2.64239 R24 2.26986 0.00036 0.00000 0.00116 0.00116 2.27103 R25 2.64235 0.00222 0.00000 0.00216 0.00161 2.64396 A1 1.98085 -0.00024 0.00000 -0.00349 -0.00357 1.97728 A2 1.95263 -0.00131 0.00000 -0.01795 -0.01818 1.93445 A3 1.81906 0.00273 0.00000 0.03403 0.03395 1.85301 A4 1.95655 -0.00015 0.00000 -0.01103 -0.01137 1.94518 A5 1.89701 -0.00045 0.00000 0.00587 0.00563 1.90263 A6 1.84643 -0.00035 0.00000 -0.00295 -0.00271 1.84372 A7 1.60791 0.00099 0.00000 0.00911 0.00875 1.61666 A8 2.03842 0.00019 0.00000 0.00012 -0.00006 2.03835 A9 2.08936 0.00028 0.00000 0.00669 0.00684 2.09621 A10 1.80512 -0.00221 0.00000 -0.05240 -0.05240 1.75272 A11 1.69819 0.00076 0.00000 0.00519 0.00556 1.70375 A12 2.06496 -0.00025 0.00000 0.01014 0.00934 2.07430 A13 1.61556 0.00098 0.00000 0.00710 0.00674 1.62230 A14 2.03768 0.00018 0.00000 0.00006 -0.00018 2.03750 A15 2.08745 0.00029 0.00000 0.00760 0.00774 2.09520 A16 1.80181 -0.00220 0.00000 -0.05117 -0.05116 1.75065 A17 1.70265 0.00073 0.00000 0.00357 0.00395 1.70660 A18 2.06362 -0.00024 0.00000 0.01076 0.00991 2.07352 A19 1.98073 -0.00023 0.00000 -0.00324 -0.00332 1.97740 A20 1.95595 -0.00015 0.00000 -0.01069 -0.01100 1.94495 A21 1.89717 -0.00044 0.00000 0.00587 0.00563 1.90280 A22 1.95228 -0.00130 0.00000 -0.01747 -0.01768 1.93460 A23 1.81962 0.00271 0.00000 0.03310 0.03303 1.85266 A24 1.84695 -0.00035 0.00000 -0.00330 -0.00308 1.84388 A25 1.73202 -0.00396 0.00000 -0.11433 -0.11253 1.61949 A26 1.86899 -0.00049 0.00000 -0.00188 -0.00187 1.86712 A27 1.71688 0.00153 0.00000 -0.00153 -0.00125 1.71563 A28 2.12106 0.00289 0.00000 0.06726 0.06415 2.18521 A29 2.07448 0.00045 0.00000 0.01675 0.01249 2.08696 A30 1.88138 -0.00123 0.00000 -0.00215 -0.00295 1.87843 A31 1.87690 -0.00055 0.00000 -0.00572 -0.00570 1.87120 A32 1.72853 -0.00394 0.00000 -0.11223 -0.11032 1.61821 A33 1.72107 0.00156 0.00000 -0.00167 -0.00141 1.71965 A34 2.11885 0.00293 0.00000 0.06854 0.06526 2.18411 A35 1.88030 -0.00127 0.00000 -0.00230 -0.00313 1.87718 A36 2.07245 0.00048 0.00000 0.01764 0.01338 2.08583 A37 2.08685 0.00143 0.00000 0.01192 0.00805 2.09490 A38 2.08655 -0.00065 0.00000 -0.00773 -0.00786 2.07869 A39 2.10967 -0.00083 0.00000 -0.00614 -0.00989 2.09978 A40 2.08689 -0.00063 0.00000 -0.00755 -0.00772 2.07917 A41 2.08668 0.00143 0.00000 0.01223 0.00833 2.09501 A42 2.10954 -0.00085 0.00000 -0.00627 -0.01003 2.09951 A43 2.28773 -0.00096 0.00000 -0.00591 -0.00584 2.28189 A44 1.87278 0.00133 0.00000 0.00613 0.00506 1.87783 A45 2.12202 -0.00028 0.00000 0.00135 0.00142 2.12344 A46 2.28942 -0.00097 0.00000 -0.00657 -0.00649 2.28293 A47 1.87235 0.00135 0.00000 0.00630 0.00519 1.87753 A48 2.12069 -0.00027 0.00000 0.00194 0.00201 2.12271 A49 1.91682 -0.00002 0.00000 -0.00273 -0.00493 1.91190 D1 -1.21860 -0.00016 0.00000 -0.00153 -0.00171 -1.22032 D2 -3.07219 0.00178 0.00000 0.05306 0.05304 -3.01915 D3 0.52056 0.00133 0.00000 0.01072 0.01091 0.53147 D4 1.01668 -0.00170 0.00000 -0.03531 -0.03536 0.98131 D5 -0.83691 0.00024 0.00000 0.01928 0.01939 -0.81752 D6 2.75584 -0.00021 0.00000 -0.02306 -0.02274 2.73310 D7 3.00374 -0.00120 0.00000 -0.02817 -0.02847 2.97527 D8 1.15015 0.00074 0.00000 0.02642 0.02629 1.17643 D9 -1.54028 0.00029 0.00000 -0.01592 -0.01585 -1.55613 D10 0.00170 -0.00001 0.00000 -0.00098 -0.00097 0.00073 D11 2.23384 -0.00214 0.00000 -0.03717 -0.03709 2.19676 D12 -2.01421 -0.00294 0.00000 -0.04378 -0.04377 -2.05798 D13 -2.23156 0.00213 0.00000 0.03644 0.03637 -2.19518 D14 0.00059 0.00000 0.00000 0.00026 0.00025 0.00084 D15 2.03572 -0.00079 0.00000 -0.00636 -0.00643 2.02929 D16 2.01689 0.00293 0.00000 0.04282 0.04281 2.05970 D17 -2.03415 0.00080 0.00000 0.00663 0.00670 -2.02746 D18 0.00098 0.00001 0.00000 0.00001 0.00002 0.00099 D19 -1.08797 -0.00107 0.00000 -0.01680 -0.01718 -1.10515 D20 1.13162 -0.00003 0.00000 0.00044 0.00066 1.13228 D21 3.07969 -0.00091 0.00000 -0.00301 -0.00354 3.07615 D22 0.97508 -0.00097 0.00000 -0.02294 -0.02331 0.95176 D23 -3.08852 0.00008 0.00000 -0.00570 -0.00547 -3.09399 D24 -1.14045 -0.00080 0.00000 -0.00915 -0.00967 -1.15012 D25 3.09528 -0.00161 0.00000 -0.02576 -0.02638 3.06891 D26 -0.96831 -0.00057 0.00000 -0.00851 -0.00853 -0.97685 D27 0.97976 -0.00145 0.00000 -0.01196 -0.01274 0.96702 D28 -0.55089 -0.00127 0.00000 -0.00988 -0.01003 -0.56092 D29 2.60420 0.00274 0.00000 0.12345 0.12371 2.72791 D30 1.13634 0.00039 0.00000 0.00513 0.00493 1.14126 D31 -1.99176 0.00439 0.00000 0.13846 0.13867 -1.85309 D32 3.04864 -0.00184 0.00000 -0.05029 -0.05062 2.99802 D33 -0.07946 0.00217 0.00000 0.08304 0.08312 0.00366 D34 1.22373 0.00015 0.00000 0.00053 0.00071 1.22444 D35 -1.01031 0.00168 0.00000 0.03316 0.03322 -0.97709 D36 -2.99813 0.00120 0.00000 0.02673 0.02702 -2.97110 D37 3.07753 -0.00178 0.00000 -0.05379 -0.05376 3.02377 D38 0.84349 -0.00025 0.00000 -0.02116 -0.02126 0.82223 D39 -1.14433 -0.00074 0.00000 -0.02759 -0.02745 -1.17178 D40 -0.52481 -0.00132 0.00000 -0.00889 -0.00906 -0.53388 D41 -2.75885 0.00021 0.00000 0.02374 0.02344 -2.73541 D42 1.53652 -0.00027 0.00000 0.01731 0.01724 1.55376 D43 -1.11956 -0.00002 0.00000 -0.00230 -0.00254 -1.12210 D44 1.09919 0.00104 0.00000 0.01511 0.01562 1.11482 D45 -3.07037 0.00090 0.00000 0.00253 0.00305 -3.06732 D46 3.09969 -0.00010 0.00000 0.00464 0.00436 3.10405 D47 -0.96474 0.00096 0.00000 0.02205 0.02252 -0.94222 D48 1.14888 0.00082 0.00000 0.00947 0.00995 1.15883 D49 0.98031 0.00055 0.00000 0.00716 0.00713 0.98744 D50 -3.08411 0.00161 0.00000 0.02457 0.02529 -3.05882 D51 -0.97049 0.00147 0.00000 0.01199 0.01272 -0.95778 D52 -2.60053 -0.00275 0.00000 -0.12497 -0.12522 -2.72575 D53 0.55771 0.00126 0.00000 0.00763 0.00778 0.56549 D54 1.98425 -0.00439 0.00000 -0.13694 -0.13712 1.84712 D55 -1.14069 -0.00038 0.00000 -0.00434 -0.00413 -1.14482 D56 0.07356 -0.00217 0.00000 -0.08220 -0.08224 -0.00869 D57 -3.05138 0.00184 0.00000 0.05039 0.05075 -3.00063 D58 -0.00643 0.00000 0.00000 0.00093 0.00093 -0.00550 D59 -1.97344 0.00387 0.00000 0.11211 0.11468 -1.85875 D60 1.83350 0.00101 0.00000 -0.00432 -0.00431 1.82919 D61 1.96019 -0.00388 0.00000 -0.11102 -0.11351 1.84668 D62 -0.00682 -0.00001 0.00000 0.00017 0.00024 -0.00657 D63 -2.48307 -0.00288 0.00000 -0.11626 -0.11875 -2.60182 D64 -1.83879 -0.00101 0.00000 0.00429 0.00430 -1.83449 D65 2.47739 0.00285 0.00000 0.11548 0.11805 2.59544 D66 0.00114 -0.00001 0.00000 -0.00095 -0.00094 0.00020 D67 1.21710 -0.00092 0.00000 0.01749 0.01792 1.23502 D68 -1.96592 0.00213 0.00000 0.06549 0.06582 -1.90010 D69 -0.62329 0.00269 0.00000 0.14843 0.14773 -0.47556 D70 2.47687 0.00573 0.00000 0.19643 0.19564 2.67251 D71 -3.12798 -0.00119 0.00000 0.01423 0.01456 -3.11342 D72 -0.02782 0.00186 0.00000 0.06223 0.06247 0.03465 D73 -1.20694 0.00086 0.00000 -0.02119 -0.02161 -1.22855 D74 1.97405 -0.00219 0.00000 -0.06831 -0.06862 1.90543 D75 3.12815 0.00120 0.00000 -0.01362 -0.01394 3.11421 D76 0.02596 -0.00185 0.00000 -0.06074 -0.06096 -0.03500 D77 0.63126 -0.00269 0.00000 -0.14936 -0.14861 0.48265 D78 -2.47093 -0.00574 0.00000 -0.19648 -0.19563 -2.66655 D79 -0.00423 0.00001 0.00000 0.00132 0.00132 -0.00291 D80 3.12369 -0.00403 0.00000 -0.13365 -0.13263 2.99105 D81 -3.12895 0.00405 0.00000 0.13552 0.13452 -2.99443 D82 -0.00103 0.00001 0.00000 0.00054 0.00057 -0.00046 D83 -0.04422 0.00306 0.00000 0.10170 0.10184 0.05763 D84 3.13224 0.00038 0.00000 0.06021 0.06020 -3.09074 D85 0.04490 -0.00306 0.00000 -0.10226 -0.10241 -0.05750 D86 -3.13327 -0.00039 0.00000 -0.06015 -0.06008 3.08984 Item Value Threshold Converged? Maximum Force 0.008178 0.000450 NO RMS Force 0.001937 0.000300 NO Maximum Displacement 0.195017 0.001800 NO RMS Displacement 0.040790 0.001200 NO Predicted change in Energy=-8.707851D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593474 -2.408697 0.781869 2 6 0 -0.332850 -1.368171 1.379876 3 6 0 -0.324919 -1.364705 -1.378267 4 6 0 0.597569 -2.407168 -0.777194 5 1 0 1.606164 -2.306193 1.184989 6 1 0 0.230172 -3.382523 1.137887 7 1 0 1.612579 -2.304718 -1.174567 8 1 0 0.235209 -3.379853 -1.137186 9 6 0 1.031842 0.398338 0.691625 10 1 0 1.856661 0.072718 1.312518 11 6 0 1.026296 0.397798 -0.696953 12 1 0 1.848948 0.076839 -1.323236 13 1 0 -0.281779 -1.237029 -2.457451 14 1 0 -0.293024 -1.238710 2.458952 15 6 0 -1.479239 -0.987437 -0.705724 16 1 0 -2.315606 -0.565673 -1.255770 17 6 0 -1.482442 -0.987584 0.701721 18 1 0 -2.321247 -0.565477 1.247787 19 6 0 0.164147 1.520641 -1.141481 20 6 0 0.174004 1.520120 1.143600 21 8 0 -0.108314 1.911087 -2.244911 22 8 0 -0.089022 1.911617 2.248955 23 8 0 -0.357696 2.131506 0.002963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516041 0.000000 3 C 2.568960 2.758157 0.000000 4 C 1.559069 2.568685 1.516247 0.000000 5 H 1.094785 2.162785 3.344512 2.208533 0.000000 6 H 1.098669 2.105508 3.272727 2.180328 1.747587 7 H 2.208400 3.344696 2.163104 1.094828 2.359565 8 H 2.180429 3.271873 2.105394 1.098642 2.902544 9 C 2.842491 2.335942 3.038680 3.196386 2.808512 10 H 2.834546 2.621957 3.750441 3.478799 2.395460 11 C 3.201665 3.046168 2.323013 2.838676 3.345073 12 H 3.490784 3.762328 2.608980 2.834502 3.468282 13 H 3.554162 3.839907 1.087566 2.228395 4.239671 14 H 2.228756 1.087544 3.839420 3.554024 2.523769 15 C 2.920454 2.410165 1.388200 2.516719 3.851444 16 H 4.001432 3.394401 2.148556 3.479473 4.936294 17 C 2.517024 1.387913 2.410069 2.920420 3.392899 18 H 3.479962 2.148369 3.394150 4.001482 4.296346 19 C 4.395827 3.866456 2.936065 3.968406 4.704948 20 C 3.967670 2.941930 3.864060 4.392317 4.085763 21 O 5.321131 4.893161 3.395409 4.615169 5.699921 22 O 4.613378 3.401729 4.893535 5.317978 4.668576 23 O 4.703707 3.760884 3.759304 4.703269 4.994707 6 7 8 9 10 6 H 0.000000 7 H 2.901751 0.000000 8 H 2.275080 1.747702 0.000000 9 C 3.890595 3.335632 4.272458 0.000000 10 H 3.822912 3.449256 4.533255 1.082526 0.000000 11 C 4.276830 2.806320 3.884620 1.388589 2.198444 12 H 4.543649 2.397871 3.819357 2.197883 2.635769 13 H 4.218020 2.524746 2.569449 3.783742 4.527806 14 H 2.571941 4.239122 4.218499 2.749298 2.766821 15 C 3.472380 3.393285 2.974751 3.190373 4.040477 16 H 4.488343 4.296686 3.800043 3.990874 4.940796 17 C 2.976410 3.851553 3.472010 2.870976 3.556252 18 H 3.802310 4.936370 4.488238 3.532911 4.226867 19 C 5.407485 4.090528 4.901011 2.317916 3.314090 20 C 4.902967 4.698168 5.405133 1.482755 2.225947 21 O 6.291279 4.677619 5.416558 3.494511 4.460496 22 O 5.418881 5.691523 6.290527 2.443691 2.836220 23 O 5.660226 4.994862 5.659201 2.325713 3.294984 11 12 13 14 15 11 C 0.000000 12 H 1.082591 0.000000 13 H 2.735521 2.748216 0.000000 14 H 3.791899 4.541328 4.916416 0.000000 15 C 2.862980 3.548356 2.136528 3.389014 0.000000 16 H 3.522622 4.214367 2.455852 4.282871 1.086254 17 C 3.188940 4.041239 3.388832 2.136736 1.407449 18 H 3.989481 4.940978 4.282429 2.456391 2.168694 19 C 1.483807 2.226242 3.087940 4.559182 3.030026 20 C 2.318112 3.312670 4.558199 3.091829 3.527188 21 O 2.444087 2.836340 3.160047 5.664068 3.556679 22 O 3.494847 4.459001 5.665809 3.163902 4.366617 23 O 2.326168 3.293894 4.172101 4.170662 3.389380 16 17 18 19 20 16 H 0.000000 17 C 2.168858 0.000000 18 H 2.503564 1.086258 0.000000 19 C 3.242675 3.521341 4.029600 0.000000 20 C 4.038028 3.037705 3.253744 2.285103 0.000000 21 O 3.461918 4.355819 4.819686 1.201766 3.422655 22 O 4.835054 3.569443 3.481546 3.422282 1.201775 23 O 3.562667 3.388516 3.560735 1.398295 1.399125 21 22 23 21 O 0.000000 22 O 4.493908 0.000000 23 O 2.272381 2.272668 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.397225 0.783382 0.607092 2 6 0 -1.352961 1.378235 -0.317052 3 6 0 -1.349377 -1.379863 -0.299515 4 6 0 -2.395628 -0.775657 0.616616 5 1 0 -2.298876 1.190028 1.618784 6 1 0 -3.369580 1.138067 0.238584 7 1 0 -2.297298 -1.169491 1.633412 8 1 0 -3.366806 -1.136975 0.251545 9 6 0 0.408003 0.694856 1.057221 10 1 0 0.078986 1.318591 1.878541 11 6 0 0.407561 -0.693733 1.056503 12 1 0 0.083282 -1.317174 1.880011 13 1 0 -1.221819 -2.458882 -0.252101 14 1 0 -1.223722 2.457452 -0.280451 15 6 0 -0.967438 -0.711313 -1.454618 16 1 0 -0.542235 -1.264235 -2.287339 17 6 0 -0.967649 0.696113 -1.462717 18 1 0 -0.542153 1.239287 -2.301686 19 6 0 1.533937 -1.141180 0.200493 20 6 0 1.533251 1.143922 0.202401 21 8 0 1.925551 -2.245524 -0.066533 22 8 0 1.925758 2.248383 -0.062868 23 8 0 2.146864 0.001485 -0.322830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2151605 0.8311558 0.6367379 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 808.7887181641 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= 215 RedAO= T EigKep= 8.64D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\TS New\Part3 Endo TS 631 new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000223 0.003989 -0.000069 Ang= -0.46 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. 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) = -612.681479905 A.U. after 13 cycles NFock= 13 Conv=0.77D-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 -0.001455871 -0.000322068 0.000045025 2 6 -0.000539086 0.001536677 -0.002954475 3 6 -0.000593215 0.001373199 0.002773177 4 6 -0.001433483 -0.000331623 -0.000048470 5 1 -0.000002946 0.000344067 -0.000126080 6 1 0.000706728 -0.000275789 -0.000060447 7 1 0.000000281 0.000362338 0.000120094 8 1 0.000727557 -0.000265968 0.000086480 9 6 0.002946726 0.005635431 -0.001865889 10 1 -0.003032515 -0.003685288 0.001977546 11 6 0.002907425 0.005766653 0.001925328 12 1 -0.003005440 -0.003709213 -0.001966378 13 1 0.000844818 0.000529917 0.000184717 14 1 0.000852636 0.000516517 -0.000185512 15 6 0.000177548 -0.005359209 -0.001368744 16 1 0.001035286 0.003255270 0.000571397 17 6 0.000215993 -0.005435610 0.001444416 18 1 0.001045767 0.003256084 -0.000539059 19 6 -0.000212809 -0.000927477 -0.000120654 20 6 -0.000266004 -0.000915597 0.000139469 21 8 0.001421860 0.000757234 0.000276212 22 8 0.001403740 0.000758544 -0.000295609 23 8 -0.003744997 -0.002864089 -0.000012547 ------------------------------------------------------------------- Cartesian Forces: Max 0.005766653 RMS 0.002041510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002554578 RMS 0.000744903 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 --- -0.03451 0.00002 0.00139 0.00506 0.00937 Eigenvalues --- 0.01404 0.01425 0.01517 0.01669 0.01772 Eigenvalues --- 0.01834 0.02346 0.02388 0.02570 0.02660 Eigenvalues --- 0.03282 0.03791 0.04021 0.04088 0.04346 Eigenvalues --- 0.04406 0.04528 0.04648 0.04977 0.06121 Eigenvalues --- 0.07089 0.07180 0.07721 0.08164 0.08856 Eigenvalues --- 0.09267 0.10659 0.10673 0.11682 0.12348 Eigenvalues --- 0.14230 0.14801 0.17987 0.18781 0.23024 Eigenvalues --- 0.27002 0.27399 0.28402 0.28530 0.30154 Eigenvalues --- 0.31897 0.32836 0.33231 0.33422 0.33648 Eigenvalues --- 0.33891 0.33908 0.34654 0.35029 0.35200 Eigenvalues --- 0.36045 0.36179 0.36380 0.43517 0.47891 Eigenvalues --- 0.59756 0.93835 0.94830 Eigenvectors required to have negative eigenvalues: R9 R5 D53 D28 D40 1 -0.59095 -0.56887 0.14753 -0.14352 -0.14097 D3 D52 D29 D65 D42 1 0.13823 0.12983 -0.12769 -0.10922 -0.10808 RFO step: Lambda0=5.441030185D-05 Lambda=-3.46028669D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02956068 RMS(Int)= 0.00084831 Iteration 2 RMS(Cart)= 0.00081408 RMS(Int)= 0.00038174 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00038174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86490 -0.00047 0.00000 -0.00100 -0.00091 2.86399 R2 2.94621 -0.00060 0.00000 -0.00113 -0.00093 2.94528 R3 2.06884 -0.00002 0.00000 0.00077 0.00077 2.06961 R4 2.07618 -0.00001 0.00000 -0.00126 -0.00126 2.07492 R5 4.41429 -0.00050 0.00000 -0.07871 -0.07882 4.33548 R6 2.05516 -0.00009 0.00000 -0.00016 -0.00016 2.05500 R7 2.62278 -0.00242 0.00000 -0.00048 -0.00040 2.62238 R8 2.86529 -0.00045 0.00000 -0.00149 -0.00144 2.86385 R9 4.38986 -0.00039 0.00000 -0.05783 -0.05795 4.33191 R10 2.05520 -0.00009 0.00000 -0.00017 -0.00017 2.05503 R11 2.62332 -0.00231 0.00000 -0.00108 -0.00099 2.62232 R12 2.06892 -0.00001 0.00000 0.00073 0.00073 2.06965 R13 2.07613 -0.00003 0.00000 -0.00116 -0.00116 2.07498 R14 2.04568 -0.00006 0.00000 -0.00191 -0.00191 2.04377 R15 2.62405 -0.00090 0.00000 0.00154 0.00136 2.62542 R16 2.80200 -0.00076 0.00000 -0.00423 -0.00418 2.79782 R17 2.04580 -0.00004 0.00000 -0.00199 -0.00199 2.04381 R18 2.80399 -0.00082 0.00000 -0.00548 -0.00541 2.79858 R19 2.05272 0.00018 0.00000 0.00056 0.00056 2.05328 R20 2.65969 -0.00071 0.00000 0.00046 0.00064 2.66033 R21 2.05273 0.00019 0.00000 0.00054 0.00054 2.05327 R22 2.27101 -0.00033 0.00000 0.00042 0.00042 2.27143 R23 2.64239 -0.00011 0.00000 0.00033 0.00017 2.64257 R24 2.27103 -0.00033 0.00000 0.00043 0.00043 2.27146 R25 2.64396 -0.00008 0.00000 -0.00090 -0.00107 2.64289 A1 1.97728 -0.00035 0.00000 -0.00552 -0.00568 1.97160 A2 1.93445 -0.00016 0.00000 -0.00681 -0.00685 1.92759 A3 1.85301 0.00066 0.00000 0.01452 0.01456 1.86758 A4 1.94518 -0.00009 0.00000 -0.00563 -0.00563 1.93954 A5 1.90263 0.00013 0.00000 0.00568 0.00566 1.90830 A6 1.84372 -0.00014 0.00000 -0.00051 -0.00049 1.84323 A7 1.61666 0.00081 0.00000 0.02227 0.02221 1.63887 A8 2.03835 -0.00014 0.00000 0.00051 0.00084 2.03919 A9 2.09621 0.00011 0.00000 -0.00581 -0.00609 2.09012 A10 1.75272 -0.00090 0.00000 -0.03284 -0.03294 1.71979 A11 1.70375 -0.00017 0.00000 0.01301 0.01330 1.71705 A12 2.07430 0.00013 0.00000 0.00404 0.00397 2.07827 A13 1.62230 0.00079 0.00000 0.01795 0.01786 1.64016 A14 2.03750 -0.00013 0.00000 0.00066 0.00095 2.03845 A15 2.09520 0.00009 0.00000 -0.00475 -0.00495 2.09025 A16 1.75065 -0.00087 0.00000 -0.03045 -0.03053 1.72012 A17 1.70660 -0.00020 0.00000 0.01021 0.01048 1.71708 A18 2.07352 0.00016 0.00000 0.00479 0.00468 2.07820 A19 1.97740 -0.00035 0.00000 -0.00536 -0.00556 1.97184 A20 1.94495 -0.00008 0.00000 -0.00532 -0.00531 1.93964 A21 1.90280 0.00012 0.00000 0.00551 0.00550 1.90830 A22 1.93460 -0.00016 0.00000 -0.00673 -0.00675 1.92785 A23 1.85266 0.00067 0.00000 0.01425 0.01430 1.86695 A24 1.84388 -0.00014 0.00000 -0.00068 -0.00066 1.84321 A25 1.61949 -0.00136 0.00000 -0.06428 -0.06379 1.55570 A26 1.86712 -0.00019 0.00000 0.00300 0.00295 1.87007 A27 1.71563 -0.00020 0.00000 -0.00212 -0.00193 1.71370 A28 2.18521 0.00084 0.00000 0.03081 0.02985 2.21506 A29 2.08696 0.00005 0.00000 0.00684 0.00559 2.09255 A30 1.87843 0.00009 0.00000 -0.00090 -0.00128 1.87715 A31 1.87120 -0.00020 0.00000 -0.00111 -0.00116 1.87004 A32 1.61821 -0.00135 0.00000 -0.06228 -0.06171 1.55650 A33 1.71965 -0.00020 0.00000 -0.00352 -0.00334 1.71631 A34 2.18411 0.00084 0.00000 0.03189 0.03078 2.21489 A35 1.87718 0.00012 0.00000 -0.00027 -0.00068 1.87650 A36 2.08583 0.00004 0.00000 0.00734 0.00600 2.09183 A37 2.09490 0.00027 0.00000 0.00206 0.00057 2.09547 A38 2.07869 0.00003 0.00000 -0.00657 -0.00676 2.07192 A39 2.09978 -0.00053 0.00000 -0.00653 -0.00796 2.09182 A40 2.07917 0.00006 0.00000 -0.00670 -0.00694 2.07223 A41 2.09501 0.00024 0.00000 0.00197 0.00044 2.09545 A42 2.09951 -0.00052 0.00000 -0.00630 -0.00776 2.09174 A43 2.28189 -0.00023 0.00000 -0.00123 -0.00092 2.28097 A44 1.87783 0.00009 0.00000 -0.00069 -0.00132 1.87651 A45 2.12344 0.00014 0.00000 0.00188 0.00219 2.12563 A46 2.28293 -0.00021 0.00000 -0.00199 -0.00167 2.28126 A47 1.87753 0.00007 0.00000 -0.00052 -0.00118 1.87636 A48 2.12271 0.00014 0.00000 0.00248 0.00280 2.12550 A49 1.91190 -0.00044 0.00000 -0.00267 -0.00395 1.90795 D1 -1.22032 0.00008 0.00000 0.00840 0.00823 -1.21209 D2 -3.01915 0.00069 0.00000 0.03371 0.03364 -2.98551 D3 0.53147 0.00038 0.00000 0.03600 0.03598 0.56745 D4 0.98131 -0.00044 0.00000 -0.00902 -0.00910 0.97221 D5 -0.81752 0.00017 0.00000 0.01630 0.01631 -0.80121 D6 2.73310 -0.00013 0.00000 0.01858 0.01865 2.75175 D7 2.97527 -0.00031 0.00000 -0.00500 -0.00510 2.97016 D8 1.17643 0.00030 0.00000 0.02032 0.02031 1.19674 D9 -1.55613 -0.00001 0.00000 0.02260 0.02265 -1.53348 D10 0.00073 0.00000 0.00000 -0.00176 -0.00177 -0.00103 D11 2.19676 -0.00057 0.00000 -0.01943 -0.01938 2.17737 D12 -2.05798 -0.00070 0.00000 -0.01999 -0.01994 -2.07791 D13 -2.19518 0.00056 0.00000 0.01639 0.01634 -2.17884 D14 0.00084 -0.00001 0.00000 -0.00127 -0.00128 -0.00044 D15 2.02929 -0.00014 0.00000 -0.00183 -0.00183 2.02746 D16 2.05970 0.00069 0.00000 0.01682 0.01677 2.07647 D17 -2.02746 0.00013 0.00000 -0.00085 -0.00085 -2.02831 D18 0.00099 -0.00001 0.00000 -0.00141 -0.00140 -0.00041 D19 -1.10515 -0.00016 0.00000 -0.01127 -0.01128 -1.11643 D20 1.13228 0.00012 0.00000 -0.00427 -0.00411 1.12817 D21 3.07615 0.00009 0.00000 -0.00523 -0.00543 3.07072 D22 0.95176 -0.00025 0.00000 -0.01047 -0.01059 0.94118 D23 -3.09399 0.00003 0.00000 -0.00346 -0.00342 -3.09741 D24 -1.15012 0.00000 0.00000 -0.00443 -0.00474 -1.15486 D25 3.06891 -0.00040 0.00000 -0.01117 -0.01145 3.05745 D26 -0.97685 -0.00012 0.00000 -0.00417 -0.00429 -0.98114 D27 0.96702 -0.00015 0.00000 -0.00513 -0.00561 0.96141 D28 -0.56092 -0.00052 0.00000 -0.03767 -0.03762 -0.59854 D29 2.72791 0.00125 0.00000 0.04783 0.04789 2.77580 D30 1.14126 0.00035 0.00000 -0.00489 -0.00487 1.13640 D31 -1.85309 0.00213 0.00000 0.08062 0.08064 -1.77245 D32 2.99802 -0.00077 0.00000 -0.03446 -0.03444 2.96358 D33 0.00366 0.00100 0.00000 0.05104 0.05107 0.05474 D34 1.22444 -0.00010 0.00000 -0.01055 -0.01037 1.21407 D35 -0.97709 0.00041 0.00000 0.00626 0.00636 -0.97074 D36 -2.97110 0.00028 0.00000 0.00255 0.00266 -2.96845 D37 3.02377 -0.00069 0.00000 -0.03542 -0.03535 2.98842 D38 0.82223 -0.00018 0.00000 -0.01861 -0.01861 0.80362 D39 -1.17178 -0.00031 0.00000 -0.02232 -0.02232 -1.19409 D40 -0.53388 -0.00036 0.00000 -0.03243 -0.03242 -0.56630 D41 -2.73541 0.00016 0.00000 -0.01562 -0.01569 -2.75110 D42 1.55376 0.00003 0.00000 -0.01933 -0.01939 1.53437 D43 -1.12210 -0.00012 0.00000 -0.00086 -0.00096 -1.12306 D44 1.11482 0.00015 0.00000 0.00670 0.00683 1.12165 D45 -3.06732 -0.00011 0.00000 0.00113 0.00140 -3.06592 D46 3.10405 -0.00004 0.00000 -0.00102 -0.00110 3.10296 D47 -0.94222 0.00024 0.00000 0.00654 0.00670 -0.93552 D48 1.15883 -0.00003 0.00000 0.00097 0.00127 1.16009 D49 0.98744 0.00009 0.00000 -0.00085 -0.00079 0.98666 D50 -3.05882 0.00037 0.00000 0.00671 0.00701 -3.05182 D51 -0.95778 0.00010 0.00000 0.00114 0.00157 -0.95621 D52 -2.72575 -0.00127 0.00000 -0.05021 -0.05026 -2.77601 D53 0.56549 0.00049 0.00000 0.03391 0.03388 0.59937 D54 1.84712 -0.00210 0.00000 -0.07644 -0.07646 1.77067 D55 -1.14482 -0.00034 0.00000 0.00769 0.00768 -1.13714 D56 -0.00869 -0.00100 0.00000 -0.04820 -0.04822 -0.05690 D57 -3.00063 0.00077 0.00000 0.03593 0.03592 -2.96471 D58 -0.00550 0.00000 0.00000 0.00260 0.00262 -0.00288 D59 -1.85875 0.00152 0.00000 0.06965 0.07048 -1.78828 D60 1.82919 -0.00026 0.00000 -0.00193 -0.00189 1.82730 D61 1.84668 -0.00152 0.00000 -0.06438 -0.06513 1.78155 D62 -0.00657 0.00000 0.00000 0.00267 0.00273 -0.00385 D63 -2.60182 -0.00178 0.00000 -0.06891 -0.06964 -2.67146 D64 -1.83449 0.00027 0.00000 0.00411 0.00409 -1.83040 D65 2.59544 0.00179 0.00000 0.07116 0.07195 2.66739 D66 0.00020 0.00001 0.00000 -0.00042 -0.00041 -0.00022 D67 1.23502 0.00029 0.00000 0.03802 0.03819 1.27321 D68 -1.90010 0.00085 0.00000 0.04415 0.04430 -1.85580 D69 -0.47556 0.00199 0.00000 0.11307 0.11280 -0.36276 D70 2.67251 0.00254 0.00000 0.11920 0.11891 2.79141 D71 -3.11342 0.00003 0.00000 0.04019 0.04028 -3.07314 D72 0.03465 0.00058 0.00000 0.04632 0.04638 0.08103 D73 -1.22855 -0.00030 0.00000 -0.04307 -0.04325 -1.27180 D74 1.90543 -0.00086 0.00000 -0.04833 -0.04845 1.85697 D75 3.11421 -0.00004 0.00000 -0.04038 -0.04047 3.07373 D76 -0.03500 -0.00060 0.00000 -0.04564 -0.04568 -0.08068 D77 0.48265 -0.00200 0.00000 -0.11646 -0.11615 0.36650 D78 -2.66655 -0.00255 0.00000 -0.12172 -0.12136 -2.78791 D79 -0.00291 0.00001 0.00000 0.00198 0.00200 -0.00092 D80 2.99105 -0.00170 0.00000 -0.08303 -0.08262 2.90843 D81 -2.99443 0.00171 0.00000 0.08560 0.08521 -2.90923 D82 -0.00046 0.00000 0.00000 0.00058 0.00059 0.00012 D83 0.05763 0.00096 0.00000 0.07584 0.07585 0.13348 D84 -3.09074 0.00046 0.00000 0.07115 0.07119 -3.01956 D85 -0.05750 -0.00095 0.00000 -0.07609 -0.07609 -0.13360 D86 3.08984 -0.00046 0.00000 -0.07062 -0.07063 3.01921 Item Value Threshold Converged? Maximum Force 0.002555 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.132241 0.001800 NO RMS Displacement 0.029545 0.001200 NO Predicted change in Energy=-2.024399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.596884 -2.411281 0.780419 2 6 0 -0.312132 -1.351924 1.370651 3 6 0 -0.309640 -1.352840 -1.370843 4 6 0 0.598845 -2.411176 -0.778155 5 1 0 1.612676 -2.307561 1.176462 6 1 0 0.235971 -3.382638 1.143478 7 1 0 1.615567 -2.306960 -1.171733 8 1 0 0.239233 -3.382657 -1.142264 9 6 0 1.018236 0.390209 0.693447 10 1 0 1.801829 0.022344 1.341783 11 6 0 1.016406 0.390966 -0.695862 12 1 0 1.799809 0.026768 -1.346526 13 1 0 -0.246014 -1.197984 -2.445353 14 1 0 -0.249773 -1.194560 2.444857 15 6 0 -1.472595 -0.992005 -0.705283 16 1 0 -2.283434 -0.512823 -1.247057 17 6 0 -1.473616 -0.991015 0.702504 18 1 0 -2.285328 -0.511155 1.242354 19 6 0 0.148044 1.505432 -1.139826 20 6 0 0.151703 1.503853 1.141697 21 8 0 -0.095685 1.917690 -2.242286 22 8 0 -0.088384 1.914991 2.245388 23 8 0 -0.427675 2.071053 0.002148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515560 0.000000 3 C 2.563204 2.741495 0.000000 4 C 1.558575 2.563057 1.515487 0.000000 5 H 1.095190 2.157739 3.331000 2.204341 0.000000 6 H 1.098000 2.115615 3.277131 2.183596 1.747053 7 H 2.204427 3.330440 2.157872 1.095212 2.348197 8 H 2.183620 3.277594 2.115105 1.098031 2.901494 9 C 2.834335 2.294235 3.010444 3.192062 2.804394 10 H 2.773005 2.521562 3.702401 3.444318 2.343410 11 C 3.194995 3.012167 2.292348 2.834278 3.338141 12 H 3.451812 3.707308 2.520652 2.776497 3.442322 13 H 3.547982 3.819680 1.087474 2.228266 4.219412 14 H 2.228809 1.087461 3.819451 3.547973 2.513227 15 C 2.916230 2.405351 1.387673 2.512015 3.845848 16 H 4.001378 3.382678 2.148677 3.482979 4.926885 17 C 2.512010 1.387703 2.405104 2.916213 3.388676 18 H 3.482960 2.148687 3.382392 4.001373 4.292534 19 C 4.385138 3.831283 2.903887 3.959020 4.695663 20 C 3.956891 2.902245 3.832283 4.383289 4.081976 21 O 5.325072 4.877554 3.391394 4.622243 5.697287 22 O 4.618697 3.389390 4.879017 5.322576 4.676126 23 O 4.663340 3.688213 3.690810 4.664010 4.971348 6 7 8 9 10 6 H 0.000000 7 H 2.901822 0.000000 8 H 2.285745 1.747080 0.000000 9 C 3.879284 3.333230 4.267459 0.000000 10 H 3.753017 3.431926 4.495134 1.081518 0.000000 11 C 4.269934 2.804327 3.878596 1.389311 2.214671 12 H 4.502195 2.347506 3.755170 2.214596 2.688313 13 H 4.229035 2.513448 2.589653 3.738015 4.474959 14 H 2.591760 4.218608 4.230170 2.680816 2.628059 15 C 3.471634 3.388721 2.972630 3.173516 3.992647 16 H 4.505319 4.292646 3.822405 3.934723 4.865990 17 C 2.972711 3.845455 3.472315 2.849068 3.487709 18 H 3.822583 4.926430 4.506145 3.468039 4.123028 19 C 5.395779 4.085214 4.888940 2.315565 3.330605 20 C 4.887218 4.692244 5.394638 1.480544 2.226616 21 O 6.298165 4.682108 5.423643 3.491783 4.476432 22 O 5.420728 5.692542 6.296714 2.440920 2.823388 23 O 5.611221 4.971904 5.612254 2.322453 3.310969 11 12 13 14 15 11 C 0.000000 12 H 1.081538 0.000000 13 H 2.679400 2.625420 0.000000 14 H 3.739146 4.479622 4.890213 0.000000 15 C 2.847424 3.486792 2.138872 3.385218 0.000000 16 H 3.465486 4.119943 2.460983 4.269750 1.086551 17 C 3.172618 3.993710 3.385092 2.138929 1.407787 18 H 3.933440 4.866211 4.269628 2.461004 2.164495 19 C 1.480942 2.226544 3.027894 4.505348 3.008735 20 C 2.315783 3.330058 4.508329 3.023382 3.504138 21 O 2.441119 2.823273 3.125901 5.628424 3.567154 22 O 3.492015 4.475769 5.631919 3.120119 4.367278 23 O 2.322774 3.310545 4.087770 4.081997 3.312799 16 17 18 19 20 16 H 0.000000 17 C 2.164545 0.000000 18 H 2.489412 1.086545 0.000000 19 C 3.161793 3.500886 3.957613 0.000000 20 C 3.962703 3.009803 3.163781 2.281526 0.000000 21 O 3.418204 4.362458 4.778759 1.201990 3.418158 22 O 4.786407 3.569906 3.423277 3.418085 1.202003 23 O 3.417713 3.310702 3.414203 1.398386 1.398559 21 22 23 21 O 0.000000 22 O 4.487681 0.000000 23 O 2.274032 2.274115 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401762 0.781386 0.586324 2 6 0 -1.327247 1.370130 -0.305706 3 6 0 -1.328709 -1.371357 -0.299265 4 6 0 -2.401977 -0.777184 0.590541 5 1 0 -2.314967 1.178885 1.603134 6 1 0 -3.366883 1.144077 0.208696 7 1 0 -2.314847 -1.169304 1.609431 8 1 0 -3.367377 -1.141658 0.215264 9 6 0 0.392276 0.694577 1.054581 10 1 0 0.011481 1.344106 1.830975 11 6 0 0.392807 -0.694734 1.054774 12 1 0 0.015443 -1.344203 1.832919 13 1 0 -1.175136 -2.445799 -0.231504 14 1 0 -1.170749 2.444400 -0.242279 15 6 0 -0.948359 -0.707541 -1.456985 16 1 0 -0.455787 -1.250566 -2.258915 17 6 0 -0.947092 0.700242 -1.460026 18 1 0 -0.453629 1.238839 -2.264382 19 6 0 1.521553 -1.140134 0.205809 20 6 0 1.520334 1.141392 0.206141 21 8 0 1.937626 -2.243012 -0.029398 22 8 0 1.935632 2.244668 -0.028635 23 8 0 2.096931 0.000914 -0.362024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2224823 0.8403608 0.6419084 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.6880047009 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= 215 RedAO= T EigKep= 8.42D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\TS New\Part3 Endo TS 631 new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000607 0.003897 0.000068 Ang= -0.45 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. 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) = -612.683382219 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000311758 0.000767857 0.000237340 2 6 -0.000998154 -0.000960432 -0.000682510 3 6 -0.000944130 -0.000937174 0.000530441 4 6 0.000293720 0.000690359 -0.000223653 5 1 0.000052693 -0.000122851 -0.000031854 6 1 -0.000165528 0.000038700 -0.000019973 7 1 0.000042506 -0.000093325 0.000031230 8 1 -0.000127402 0.000035647 0.000045502 9 6 0.001565755 0.002209932 -0.000091315 10 1 -0.000278276 -0.000601623 0.000060809 11 6 0.001532053 0.002353810 0.000128828 12 1 -0.000305960 -0.000705915 -0.000064145 13 1 0.000044281 -0.000183801 0.000012914 14 1 0.000053804 -0.000229015 -0.000010431 15 6 -0.000356924 -0.001004364 0.000733108 16 1 0.000195968 0.000792925 0.000266429 17 6 -0.000342478 -0.001067850 -0.000647223 18 1 0.000201115 0.000816462 -0.000261524 19 6 -0.000441852 -0.001150039 -0.000798352 20 6 -0.000467660 -0.001090569 0.000800374 21 8 0.000555863 0.000266301 0.000358820 22 8 0.000547774 0.000266429 -0.000360741 23 8 -0.000968925 -0.000091466 -0.000014075 ------------------------------------------------------------------- Cartesian Forces: Max 0.002353810 RMS 0.000694429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001083293 RMS 0.000248447 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 --- -0.03354 -0.00001 0.00139 0.00506 0.00951 Eigenvalues --- 0.01401 0.01422 0.01514 0.01602 0.01829 Eigenvalues --- 0.01836 0.02336 0.02378 0.02548 0.02711 Eigenvalues --- 0.03278 0.03794 0.03978 0.04088 0.04321 Eigenvalues --- 0.04416 0.04517 0.04643 0.04971 0.06100 Eigenvalues --- 0.07029 0.07166 0.07707 0.08149 0.08836 Eigenvalues --- 0.09175 0.10051 0.10648 0.11434 0.12302 Eigenvalues --- 0.14172 0.14766 0.17967 0.18734 0.22995 Eigenvalues --- 0.26753 0.27382 0.28359 0.28459 0.30104 Eigenvalues --- 0.31877 0.32836 0.33231 0.33413 0.33647 Eigenvalues --- 0.33890 0.33907 0.34651 0.35029 0.35198 Eigenvalues --- 0.35948 0.36178 0.36376 0.43491 0.47826 Eigenvalues --- 0.59647 0.93822 0.94832 Eigenvectors required to have negative eigenvalues: R9 R5 D53 D52 D29 1 0.58352 0.55427 -0.14136 -0.13948 0.13647 D28 D40 D3 D65 D63 1 0.13606 0.13522 -0.13119 0.12474 -0.12107 RFO step: Lambda0=1.176482151D-04 Lambda=-1.28066323D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01205964 RMS(Int)= 0.00008702 Iteration 2 RMS(Cart)= 0.00010007 RMS(Int)= 0.00003268 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86399 -0.00051 0.00000 -0.00240 -0.00241 2.86158 R2 2.94528 -0.00020 0.00000 -0.00062 -0.00059 2.94469 R3 2.06961 0.00002 0.00000 -0.00013 -0.00013 2.06947 R4 2.07492 0.00002 0.00000 0.00039 0.00039 2.07531 R5 4.33548 0.00105 0.00000 -0.00126 -0.00127 4.33421 R6 2.05500 -0.00004 0.00000 -0.00006 -0.00006 2.05495 R7 2.62238 -0.00003 0.00000 0.00524 0.00524 2.62762 R8 2.86385 -0.00046 0.00000 0.00057 0.00061 2.86446 R9 4.33191 0.00101 0.00000 -0.08165 -0.08167 4.25024 R10 2.05503 -0.00004 0.00000 0.00001 0.00001 2.05504 R11 2.62232 0.00004 0.00000 0.00929 0.00930 2.63163 R12 2.06965 0.00001 0.00000 0.00011 0.00011 2.06976 R13 2.07498 0.00000 0.00000 -0.00047 -0.00047 2.07450 R14 2.04377 0.00004 0.00000 -0.00030 -0.00030 2.04347 R15 2.62542 -0.00011 0.00000 0.00505 0.00501 2.63043 R16 2.79782 -0.00041 0.00000 -0.00349 -0.00347 2.79435 R17 2.04381 0.00006 0.00000 0.00046 0.00046 2.04427 R18 2.79858 -0.00047 0.00000 0.00038 0.00037 2.79895 R19 2.05328 0.00007 0.00000 0.00003 0.00003 2.05331 R20 2.66033 -0.00108 0.00000 -0.00590 -0.00589 2.65444 R21 2.05327 0.00008 0.00000 0.00025 0.00025 2.05352 R22 2.27143 -0.00035 0.00000 -0.00028 -0.00028 2.27115 R23 2.64257 0.00048 0.00000 -0.00142 -0.00144 2.64113 R24 2.27146 -0.00035 0.00000 -0.00048 -0.00048 2.27097 R25 2.64289 0.00049 0.00000 0.00462 0.00462 2.64751 A1 1.97160 -0.00008 0.00000 -0.00230 -0.00236 1.96923 A2 1.92759 0.00015 0.00000 0.00153 0.00156 1.92915 A3 1.86758 -0.00009 0.00000 0.00001 0.00002 1.86759 A4 1.93954 0.00005 0.00000 0.00153 0.00155 1.94110 A5 1.90830 -0.00004 0.00000 -0.00070 -0.00070 1.90760 A6 1.84323 0.00001 0.00000 0.00000 0.00000 1.84323 A7 1.63887 -0.00002 0.00000 0.00075 0.00075 1.63962 A8 2.03919 -0.00015 0.00000 -0.00172 -0.00169 2.03751 A9 2.09012 0.00016 0.00000 -0.00094 -0.00100 2.08912 A10 1.71979 -0.00012 0.00000 0.00208 0.00205 1.72184 A11 1.71705 0.00009 0.00000 0.00221 0.00226 1.71931 A12 2.07827 0.00001 0.00000 0.00056 0.00056 2.07883 A13 1.64016 -0.00002 0.00000 0.01580 0.01584 1.65600 A14 2.03845 -0.00013 0.00000 -0.00176 -0.00180 2.03666 A15 2.09025 0.00013 0.00000 -0.00599 -0.00621 2.08404 A16 1.72012 -0.00013 0.00000 -0.00571 -0.00571 1.71441 A17 1.71708 0.00009 0.00000 0.01307 0.01312 1.73020 A18 2.07820 0.00002 0.00000 -0.00189 -0.00195 2.07625 A19 1.97184 -0.00009 0.00000 -0.00275 -0.00275 1.96909 A20 1.93964 0.00006 0.00000 -0.00027 -0.00025 1.93939 A21 1.90830 -0.00005 0.00000 -0.00016 -0.00017 1.90812 A22 1.92785 0.00014 0.00000 0.00002 0.00001 1.92785 A23 1.86695 -0.00006 0.00000 0.00202 0.00203 1.86898 A24 1.84321 0.00001 0.00000 0.00153 0.00153 1.84474 A25 1.55570 0.00015 0.00000 0.00662 0.00665 1.56235 A26 1.87007 -0.00020 0.00000 -0.00876 -0.00879 1.86128 A27 1.71370 -0.00039 0.00000 -0.00783 -0.00784 1.70586 A28 2.21506 -0.00006 0.00000 0.00112 0.00110 2.21616 A29 2.09255 0.00008 0.00000 0.00280 0.00280 2.09536 A30 1.87715 0.00016 0.00000 0.00031 0.00027 1.87742 A31 1.87004 -0.00017 0.00000 0.00987 0.00984 1.87988 A32 1.55650 0.00012 0.00000 -0.00248 -0.00247 1.55403 A33 1.71631 -0.00041 0.00000 -0.00223 -0.00221 1.71410 A34 2.21489 -0.00006 0.00000 -0.00190 -0.00191 2.21297 A35 1.87650 0.00018 0.00000 -0.00112 -0.00112 1.87538 A36 2.09183 0.00008 0.00000 0.00063 0.00062 2.09246 A37 2.09547 0.00016 0.00000 0.00035 0.00026 2.09573 A38 2.07192 0.00001 0.00000 -0.00405 -0.00408 2.06784 A39 2.09182 -0.00023 0.00000 -0.00048 -0.00055 2.09126 A40 2.07223 0.00001 0.00000 -0.00280 -0.00281 2.06942 A41 2.09545 0.00016 0.00000 -0.00002 -0.00005 2.09540 A42 2.09174 -0.00023 0.00000 -0.00014 -0.00018 2.09156 A43 2.28097 0.00003 0.00000 -0.00139 -0.00136 2.27960 A44 1.87651 -0.00009 0.00000 -0.00030 -0.00035 1.87616 A45 2.12563 0.00006 0.00000 0.00170 0.00173 2.12736 A46 2.28126 0.00005 0.00000 0.00229 0.00229 2.28355 A47 1.87636 -0.00011 0.00000 -0.00086 -0.00087 1.87549 A48 2.12550 0.00006 0.00000 -0.00137 -0.00137 2.12413 A49 1.90795 -0.00015 0.00000 -0.00045 -0.00050 1.90745 D1 -1.21209 -0.00024 0.00000 0.00836 0.00832 -1.20376 D2 -2.98551 -0.00006 0.00000 0.00590 0.00589 -2.97962 D3 0.56745 -0.00011 0.00000 0.01121 0.01122 0.57867 D4 0.97221 -0.00012 0.00000 0.00983 0.00980 0.98201 D5 -0.80121 0.00006 0.00000 0.00737 0.00737 -0.79384 D6 2.75175 0.00001 0.00000 0.01268 0.01270 2.76445 D7 2.97016 -0.00008 0.00000 0.01062 0.01060 2.98076 D8 1.19674 0.00010 0.00000 0.00816 0.00817 1.20491 D9 -1.53348 0.00005 0.00000 0.01347 0.01349 -1.51999 D10 -0.00103 0.00001 0.00000 0.00576 0.00578 0.00475 D11 2.17737 0.00017 0.00000 0.00347 0.00349 2.18086 D12 -2.07791 0.00018 0.00000 0.00509 0.00510 -2.07281 D13 -2.17884 -0.00017 0.00000 0.00430 0.00431 -2.17454 D14 -0.00044 -0.00001 0.00000 0.00201 0.00202 0.00158 D15 2.02746 0.00000 0.00000 0.00362 0.00363 2.03109 D16 2.07647 -0.00019 0.00000 0.00383 0.00383 2.08030 D17 -2.02831 -0.00003 0.00000 0.00154 0.00154 -2.02677 D18 -0.00041 -0.00001 0.00000 0.00316 0.00315 0.00275 D19 -1.11643 0.00020 0.00000 0.00595 0.00591 -1.11052 D20 1.12817 0.00015 0.00000 0.00769 0.00761 1.13578 D21 3.07072 0.00012 0.00000 0.00259 0.00258 3.07329 D22 0.94118 0.00002 0.00000 0.00467 0.00466 0.94584 D23 -3.09741 -0.00003 0.00000 0.00641 0.00636 -3.09105 D24 -1.15486 -0.00006 0.00000 0.00131 0.00133 -1.15354 D25 3.05745 0.00002 0.00000 0.00639 0.00640 3.06385 D26 -0.98114 -0.00003 0.00000 0.00813 0.00810 -0.97304 D27 0.96141 -0.00006 0.00000 0.00302 0.00306 0.96448 D28 -0.59854 0.00009 0.00000 -0.01057 -0.01056 -0.60910 D29 2.77580 0.00040 0.00000 0.00371 0.00369 2.77949 D30 1.13640 0.00016 0.00000 -0.00857 -0.00856 1.12784 D31 -1.77245 0.00047 0.00000 0.00570 0.00569 -1.76676 D32 2.96358 0.00007 0.00000 -0.00459 -0.00457 2.95901 D33 0.05474 0.00038 0.00000 0.00968 0.00968 0.06442 D34 1.21407 0.00023 0.00000 0.00034 0.00035 1.21442 D35 -0.97074 0.00012 0.00000 0.00276 0.00275 -0.96798 D36 -2.96845 0.00007 0.00000 -0.00016 -0.00017 -2.96862 D37 2.98842 0.00005 0.00000 0.00194 0.00194 2.99037 D38 0.80362 -0.00006 0.00000 0.00435 0.00435 0.80796 D39 -1.19409 -0.00011 0.00000 0.00143 0.00142 -1.19267 D40 -0.56630 0.00012 0.00000 -0.02324 -0.02319 -0.58949 D41 -2.75110 0.00000 0.00000 -0.02083 -0.02079 -2.77189 D42 1.53437 -0.00004 0.00000 -0.02375 -0.02371 1.51065 D43 -1.12306 -0.00014 0.00000 0.00877 0.00871 -1.11435 D44 1.12165 -0.00020 0.00000 0.00803 0.00797 1.12962 D45 -3.06592 -0.00013 0.00000 0.00811 0.00806 -3.05787 D46 3.10296 0.00002 0.00000 0.00820 0.00821 3.11116 D47 -0.93552 -0.00004 0.00000 0.00746 0.00746 -0.92806 D48 1.16009 0.00002 0.00000 0.00754 0.00755 1.16765 D49 0.98666 0.00001 0.00000 0.00821 0.00829 0.99495 D50 -3.05182 -0.00006 0.00000 0.00747 0.00755 -3.04427 D51 -0.95621 0.00001 0.00000 0.00755 0.00764 -0.94857 D52 -2.77601 -0.00040 0.00000 0.00513 0.00509 -2.77091 D53 0.59937 -0.00011 0.00000 0.02528 0.02524 0.62460 D54 1.77067 -0.00046 0.00000 -0.01991 -0.01991 1.75076 D55 -1.13714 -0.00016 0.00000 0.00023 0.00024 -1.13690 D56 -0.05690 -0.00037 0.00000 -0.02062 -0.02061 -0.07751 D57 -2.96471 -0.00007 0.00000 -0.00047 -0.00047 -2.96518 D58 -0.00288 0.00000 0.00000 -0.00868 -0.00869 -0.01157 D59 -1.78828 0.00002 0.00000 -0.01269 -0.01268 -1.80095 D60 1.82730 -0.00045 0.00000 -0.00761 -0.00761 1.81969 D61 1.78155 0.00001 0.00000 -0.00659 -0.00662 1.77493 D62 -0.00385 0.00002 0.00000 -0.01060 -0.01060 -0.01445 D63 -2.67146 -0.00045 0.00000 -0.00553 -0.00553 -2.67699 D64 -1.83040 0.00045 0.00000 0.00356 0.00354 -1.82686 D65 2.66739 0.00047 0.00000 -0.00045 -0.00045 2.66694 D66 -0.00022 0.00000 0.00000 0.00463 0.00462 0.00440 D67 1.27321 0.00043 0.00000 0.02432 0.02433 1.29755 D68 -1.85580 0.00036 0.00000 0.01801 0.01802 -1.83779 D69 -0.36276 0.00046 0.00000 0.02066 0.02066 -0.34209 D70 2.79141 0.00040 0.00000 0.01435 0.01435 2.80576 D71 -3.07314 0.00010 0.00000 0.01183 0.01182 -3.06132 D72 0.08103 0.00004 0.00000 0.00552 0.00551 0.08654 D73 -1.27180 -0.00040 0.00000 -0.00530 -0.00532 -1.27711 D74 1.85697 -0.00033 0.00000 -0.00391 -0.00393 1.85304 D75 3.07373 -0.00010 0.00000 -0.01481 -0.01480 3.05893 D76 -0.08068 -0.00003 0.00000 -0.01342 -0.01342 -0.09410 D77 0.36650 -0.00049 0.00000 -0.00939 -0.00938 0.35712 D78 -2.78791 -0.00042 0.00000 -0.00800 -0.00800 -2.79591 D79 -0.00092 0.00000 0.00000 -0.00850 -0.00852 -0.00944 D80 2.90843 -0.00025 0.00000 -0.02272 -0.02272 2.88571 D81 -2.90923 0.00025 0.00000 0.01149 0.01146 -2.89777 D82 0.00012 -0.00001 0.00000 -0.00273 -0.00274 -0.00262 D83 0.13348 0.00003 0.00000 0.01708 0.01707 0.15054 D84 -3.01956 0.00010 0.00000 0.01829 0.01828 -3.00127 D85 -0.13360 -0.00003 0.00000 -0.01427 -0.01427 -0.14787 D86 3.01921 -0.00009 0.00000 -0.01993 -0.01992 2.99929 Item Value Threshold Converged? Maximum Force 0.001083 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.047080 0.001800 NO RMS Displacement 0.012049 0.001200 NO Predicted change in Energy=-5.948445D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594185 -2.412406 0.783924 2 6 0 -0.311560 -1.349835 1.370119 3 6 0 -0.290107 -1.333060 -1.363423 4 6 0 0.604071 -2.405929 -0.774294 5 1 0 1.608009 -2.318001 1.187078 6 1 0 0.223559 -3.382749 1.140475 7 1 0 1.623876 -2.309769 -1.162060 8 1 0 0.235607 -3.371685 -1.143983 9 6 0 1.022707 0.387371 0.690205 10 1 0 1.811363 0.021190 1.333065 11 6 0 1.006505 0.381419 -0.701650 12 1 0 1.787486 0.020013 -1.357167 13 1 0 -0.221100 -1.174979 -2.437138 14 1 0 -0.249995 -1.192706 2.444375 15 6 0 -1.467424 -0.986753 -0.705150 16 1 0 -2.272239 -0.499616 -1.248837 17 6 0 -1.475304 -0.990129 0.699494 18 1 0 -2.284848 -0.503510 1.236805 19 6 0 0.129560 1.491477 -1.140415 20 6 0 0.153243 1.494861 1.141953 21 8 0 -0.116204 1.905966 -2.241422 22 8 0 -0.071874 1.917827 2.244049 23 8 0 -0.448590 2.047731 0.003997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514283 0.000000 3 C 2.560871 2.733678 0.000000 4 C 1.558263 2.559731 1.515809 0.000000 5 H 1.095119 2.157683 3.328365 2.205131 0.000000 6 H 1.098207 2.114670 3.276368 2.182958 1.747159 7 H 2.204009 3.328561 2.158203 1.095268 2.349206 8 H 2.183031 3.272305 2.116725 1.097780 2.903030 9 C 2.833931 2.293564 2.983413 3.181594 2.812206 10 H 2.775872 2.527427 3.677121 3.433573 2.352548 11 C 3.190987 3.004457 2.249130 2.817187 3.349025 12 H 3.453245 3.704128 2.479363 2.761414 3.460015 13 H 3.545583 3.812343 1.087481 2.227375 4.217474 14 H 2.226522 1.087431 3.810595 3.544174 2.509834 15 C 2.915486 2.403038 1.392597 2.511958 3.848511 16 H 4.000908 3.380246 2.153277 3.483156 4.929151 17 C 2.512524 1.390476 2.403730 2.915534 3.392315 18 H 3.483936 2.151257 3.380581 4.001196 4.295252 19 C 4.377129 3.817122 2.864238 3.943220 4.702676 20 C 3.948335 2.891436 3.804025 4.369372 4.081213 21 O 5.320311 4.866378 3.360419 4.611259 5.706963 22 O 4.618063 3.390991 4.861044 5.316217 4.677760 23 O 4.646341 3.664495 3.650301 4.642082 4.968793 6 7 8 9 10 6 H 0.000000 7 H 2.900663 0.000000 8 H 2.284517 1.747937 0.000000 9 C 3.880102 3.326688 4.256087 0.000000 10 H 3.760986 3.419674 4.486689 1.081358 0.000000 11 C 4.263261 2.799217 3.856908 1.391962 2.217572 12 H 4.501430 2.343655 3.735960 2.216206 2.690338 13 H 4.227445 2.513466 2.589663 3.710561 4.447039 14 H 2.592431 4.214925 4.226118 2.682075 2.637755 15 C 3.465047 3.393416 2.963240 3.167962 3.990077 16 H 4.500031 4.296963 3.814324 3.924704 4.859348 17 C 2.967360 3.848603 3.463731 2.852657 3.496621 18 H 3.819870 4.929021 4.499697 3.468770 4.130802 19 C 5.382321 4.084473 4.864320 2.316879 3.332913 20 C 4.878118 4.684703 5.377319 1.478708 2.226565 21 O 6.286747 4.686718 5.402014 3.492519 4.477148 22 O 5.422293 5.687681 6.289058 2.440253 2.823775 23 O 5.588692 4.964132 5.581761 2.322153 3.313711 11 12 13 14 15 11 C 0.000000 12 H 1.081780 0.000000 13 H 2.634636 2.574638 0.000000 14 H 3.735523 4.480372 4.881631 0.000000 15 C 2.827054 3.468882 2.142086 3.382907 0.000000 16 H 3.438866 4.094279 2.464821 4.267278 1.086566 17 C 3.162866 3.986984 3.383143 2.141734 1.404670 18 H 3.920933 4.856611 4.267057 2.464517 2.161688 19 C 1.481140 2.227309 2.985705 4.494399 2.980174 20 C 2.316610 3.330394 4.480856 3.013623 3.492386 21 O 2.440414 2.821837 3.088937 5.619285 3.543128 22 O 3.492935 4.475229 5.612595 3.122062 4.368286 23 O 2.322033 3.311260 4.049290 4.061443 3.278568 16 17 18 19 20 16 H 0.000000 17 C 2.161413 0.000000 18 H 2.485677 1.086675 0.000000 19 C 3.121673 3.481267 3.931986 0.000000 20 C 3.946743 3.003850 3.153851 2.282493 0.000000 21 O 3.379429 4.345516 4.754646 1.201840 3.418894 22 O 4.783920 3.579312 3.431424 3.417155 1.201746 23 O 3.374058 3.281227 3.376461 1.397625 1.401004 21 22 23 21 O 0.000000 22 O 4.485706 0.000000 23 O 2.274309 2.275220 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404387 0.784699 0.568252 2 6 0 -1.322963 1.365669 -0.318342 3 6 0 -1.303351 -1.367615 -0.276332 4 6 0 -2.396242 -0.773394 0.589789 5 1 0 -2.332677 1.195432 1.580892 6 1 0 -3.366820 1.137180 0.173868 7 1 0 -2.321949 -1.153512 1.614291 8 1 0 -3.353256 -1.147110 0.203033 9 6 0 0.385454 0.697979 1.058588 10 1 0 0.001326 1.346123 1.834275 11 6 0 0.381544 -0.693965 1.052544 12 1 0 0.003929 -1.344211 1.830255 13 1 0 -1.145517 -2.440575 -0.195953 14 1 0 -1.168520 2.440564 -0.261294 15 6 0 -0.932164 -0.717550 -1.450625 16 1 0 -0.426875 -1.266477 -2.240553 17 6 0 -0.937068 0.686992 -1.468953 18 1 0 -0.433502 1.218997 -2.271609 19 6 0 1.511055 -1.137648 0.203353 20 6 0 1.511156 1.144834 0.210241 21 8 0 1.932156 -2.239865 -0.025146 22 8 0 1.937611 2.245824 -0.013708 23 8 0 2.078440 0.003240 -0.370932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2244517 0.8464829 0.6456644 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.1145064127 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= 215 RedAO= T EigKep= 8.29D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\TS New\Part3 Endo TS 631 new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001700 0.001663 -0.000437 Ang= 0.28 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. 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) = -612.683358790 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000184977 0.000042339 0.000125762 2 6 -0.000548434 0.000324891 -0.000494667 3 6 -0.001390574 -0.000329752 0.000801998 4 6 0.000425936 0.000516733 -0.000195182 5 1 0.000035851 0.000058922 -0.000045553 6 1 -0.000061679 0.000061828 -0.000033602 7 1 0.000045846 -0.000073437 0.000005352 8 1 -0.000130617 0.000050924 -0.000059903 9 6 -0.000100405 0.000313140 0.000918707 10 1 0.000029046 -0.000183478 -0.000012359 11 6 0.000424897 0.000068596 -0.001058541 12 1 0.000337086 0.000367737 0.000253609 13 1 -0.000178669 -0.000295149 -0.000029946 14 1 -0.000087684 -0.000075308 -0.000001657 15 6 0.000535171 -0.000429010 0.000366306 16 1 0.000029833 0.000241457 0.000084894 17 6 0.000325563 -0.000469892 -0.000448996 18 1 -0.000007498 0.000150439 -0.000158628 19 6 0.000150521 -0.000201792 -0.000437906 20 6 0.000268926 -0.000221158 0.000311190 21 8 0.000086707 0.000137290 0.000049665 22 8 0.000035623 0.000048845 -0.000003985 23 8 -0.000410426 -0.000104168 0.000063442 ------------------------------------------------------------------- Cartesian Forces: Max 0.001390574 RMS 0.000352973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000685713 RMS 0.000162406 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 --- -0.03113 0.00134 0.00207 0.00487 0.00741 Eigenvalues --- 0.01360 0.01402 0.01497 0.01562 0.01831 Eigenvalues --- 0.01881 0.02336 0.02405 0.02605 0.02768 Eigenvalues --- 0.03283 0.03789 0.03987 0.04095 0.04322 Eigenvalues --- 0.04419 0.04530 0.04644 0.04966 0.06105 Eigenvalues --- 0.07034 0.07172 0.07707 0.08176 0.08835 Eigenvalues --- 0.09154 0.09912 0.10647 0.11379 0.12299 Eigenvalues --- 0.14171 0.14761 0.17970 0.18742 0.23001 Eigenvalues --- 0.26699 0.27381 0.28349 0.28455 0.30096 Eigenvalues --- 0.31881 0.32835 0.33231 0.33422 0.33648 Eigenvalues --- 0.33890 0.33906 0.34653 0.35029 0.35202 Eigenvalues --- 0.35924 0.36178 0.36375 0.43486 0.47897 Eigenvalues --- 0.59630 0.93819 0.94832 Eigenvectors required to have negative eigenvalues: R5 R9 D29 D28 D65 1 -0.59534 -0.52905 -0.14197 -0.13861 -0.13672 D52 D3 D77 D53 D69 1 0.13534 0.13247 0.13182 0.12855 -0.12839 RFO step: Lambda0=7.011450461D-06 Lambda=-1.23439313D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01557986 RMS(Int)= 0.00012590 Iteration 2 RMS(Cart)= 0.00015138 RMS(Int)= 0.00004150 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86158 -0.00008 0.00000 0.00260 0.00262 2.86420 R2 2.94469 -0.00009 0.00000 -0.00051 -0.00045 2.94424 R3 2.06947 0.00002 0.00000 0.00014 0.00014 2.06961 R4 2.07531 -0.00004 0.00000 -0.00087 -0.00087 2.07444 R5 4.33421 -0.00013 0.00000 -0.08392 -0.08393 4.25028 R6 2.05495 -0.00002 0.00000 0.00010 0.00010 2.05505 R7 2.62762 -0.00037 0.00000 0.00368 0.00370 2.63132 R8 2.86446 -0.00029 0.00000 -0.00290 -0.00288 2.86158 R9 4.25024 0.00066 0.00000 0.06151 0.06150 4.31174 R10 2.05504 -0.00003 0.00000 0.00003 0.00003 2.05507 R11 2.63163 -0.00064 0.00000 -0.00383 -0.00387 2.62776 R12 2.06976 0.00003 0.00000 -0.00030 -0.00030 2.06946 R13 2.07450 0.00002 0.00000 0.00074 0.00074 2.07525 R14 2.04347 0.00008 0.00000 0.00070 0.00070 2.04417 R15 2.63043 0.00069 0.00000 0.00284 0.00282 2.63325 R16 2.79435 -0.00023 0.00000 0.00189 0.00186 2.79622 R17 2.04427 -0.00003 0.00000 -0.00057 -0.00057 2.04370 R18 2.79895 -0.00009 0.00000 -0.00426 -0.00422 2.79473 R19 2.05331 0.00005 0.00000 0.00026 0.00026 2.05357 R20 2.65444 -0.00068 0.00000 -0.00232 -0.00234 2.65210 R21 2.05352 0.00000 0.00000 -0.00016 -0.00016 2.05336 R22 2.27115 -0.00002 0.00000 -0.00010 -0.00010 2.27105 R23 2.64113 0.00032 0.00000 0.00556 0.00557 2.64670 R24 2.27097 0.00000 0.00000 0.00038 0.00038 2.27135 R25 2.64751 0.00026 0.00000 -0.00512 -0.00516 2.64236 A1 1.96923 -0.00009 0.00000 -0.00209 -0.00208 1.96716 A2 1.92915 0.00005 0.00000 -0.00087 -0.00089 1.92826 A3 1.86759 -0.00001 0.00000 0.00164 0.00164 1.86923 A4 1.94110 0.00011 0.00000 -0.00045 -0.00045 1.94065 A5 1.90760 -0.00008 0.00000 -0.00005 -0.00007 1.90753 A6 1.84323 0.00003 0.00000 0.00222 0.00223 1.84546 A7 1.63962 -0.00007 0.00000 0.01389 0.01388 1.65350 A8 2.03751 -0.00002 0.00000 -0.00147 -0.00148 2.03602 A9 2.08912 -0.00003 0.00000 -0.00491 -0.00512 2.08400 A10 1.72184 -0.00012 0.00000 -0.00708 -0.00707 1.71477 A11 1.71931 0.00020 0.00000 0.01514 0.01521 1.73452 A12 2.07883 0.00004 0.00000 -0.00284 -0.00291 2.07591 A13 1.65600 -0.00016 0.00000 -0.01149 -0.01149 1.64451 A14 2.03666 -0.00013 0.00000 -0.00233 -0.00227 2.03438 A15 2.08404 0.00012 0.00000 0.00419 0.00410 2.08814 A16 1.71441 0.00003 0.00000 0.01070 0.01068 1.72509 A17 1.73020 0.00016 0.00000 -0.00543 -0.00538 1.72482 A18 2.07625 0.00000 0.00000 0.00087 0.00087 2.07713 A19 1.96909 -0.00008 0.00000 -0.00094 -0.00094 1.96815 A20 1.93939 0.00011 0.00000 0.00305 0.00305 1.94243 A21 1.90812 -0.00004 0.00000 -0.00118 -0.00119 1.90693 A22 1.92785 0.00011 0.00000 0.00252 0.00252 1.93037 A23 1.86898 -0.00011 0.00000 -0.00280 -0.00281 1.86617 A24 1.84474 0.00000 0.00000 -0.00094 -0.00093 1.84381 A25 1.56235 0.00006 0.00000 -0.00588 -0.00583 1.55652 A26 1.86128 -0.00004 0.00000 0.01717 0.01715 1.87842 A27 1.70586 -0.00010 0.00000 -0.00146 -0.00147 1.70439 A28 2.21616 0.00000 0.00000 -0.00315 -0.00319 2.21297 A29 2.09536 0.00000 0.00000 0.00019 0.00017 2.09553 A30 1.87742 0.00002 0.00000 -0.00137 -0.00136 1.87606 A31 1.87988 -0.00034 0.00000 -0.01813 -0.01821 1.86167 A32 1.55403 0.00041 0.00000 0.01688 0.01692 1.57095 A33 1.71410 -0.00003 0.00000 -0.00932 -0.00934 1.70475 A34 2.21297 -0.00004 0.00000 0.00033 0.00037 2.21334 A35 1.87538 0.00001 0.00000 0.00055 0.00045 1.87584 A36 2.09246 0.00000 0.00000 0.00330 0.00332 2.09577 A37 2.09573 0.00002 0.00000 -0.00020 -0.00021 2.09552 A38 2.06784 0.00012 0.00000 -0.00013 -0.00012 2.06772 A39 2.09126 -0.00014 0.00000 -0.00038 -0.00039 2.09087 A40 2.06942 0.00009 0.00000 -0.00254 -0.00250 2.06692 A41 2.09540 0.00009 0.00000 0.00080 0.00073 2.09613 A42 2.09156 -0.00018 0.00000 -0.00130 -0.00136 2.09020 A43 2.27960 0.00013 0.00000 0.00396 0.00395 2.28355 A44 1.87616 -0.00013 0.00000 -0.00138 -0.00137 1.87479 A45 2.12736 0.00000 0.00000 -0.00252 -0.00253 2.12483 A46 2.28355 0.00003 0.00000 -0.00251 -0.00247 2.28108 A47 1.87549 -0.00005 0.00000 -0.00059 -0.00068 1.87481 A48 2.12413 0.00002 0.00000 0.00309 0.00314 2.12727 A49 1.90745 0.00014 0.00000 -0.00032 -0.00040 1.90704 D1 -1.20376 -0.00030 0.00000 -0.00833 -0.00835 -1.21211 D2 -2.97962 -0.00012 0.00000 -0.00739 -0.00741 -2.98702 D3 0.57867 -0.00011 0.00000 0.01671 0.01668 0.59535 D4 0.98201 -0.00019 0.00000 -0.01119 -0.01119 0.97082 D5 -0.79384 -0.00002 0.00000 -0.01025 -0.01025 -0.80409 D6 2.76445 -0.00001 0.00000 0.01385 0.01383 2.77828 D7 2.98076 -0.00014 0.00000 -0.00810 -0.00810 2.97266 D8 1.20491 0.00004 0.00000 -0.00716 -0.00716 1.19774 D9 -1.51999 0.00005 0.00000 0.01694 0.01692 -1.50307 D10 0.00475 -0.00006 0.00000 -0.01035 -0.01037 -0.00562 D11 2.18086 0.00011 0.00000 -0.00536 -0.00536 2.17550 D12 -2.07281 0.00015 0.00000 -0.00544 -0.00544 -2.07826 D13 -2.17454 -0.00013 0.00000 -0.00724 -0.00726 -2.18179 D14 0.00158 0.00004 0.00000 -0.00225 -0.00225 -0.00067 D15 2.03109 0.00008 0.00000 -0.00232 -0.00233 2.02876 D16 2.08030 -0.00018 0.00000 -0.00966 -0.00967 2.07063 D17 -2.02677 -0.00001 0.00000 -0.00467 -0.00466 -2.03143 D18 0.00275 0.00003 0.00000 -0.00475 -0.00475 -0.00200 D19 -1.11052 0.00009 0.00000 -0.00840 -0.00835 -1.11886 D20 1.13578 0.00011 0.00000 -0.01005 -0.01004 1.12574 D21 3.07329 0.00009 0.00000 -0.00759 -0.00755 3.06575 D22 0.94584 0.00004 0.00000 -0.00813 -0.00814 0.93770 D23 -3.09105 0.00006 0.00000 -0.00978 -0.00984 -3.10089 D24 -1.15354 0.00004 0.00000 -0.00733 -0.00734 -1.16088 D25 3.06385 0.00011 0.00000 -0.00892 -0.00903 3.05482 D26 -0.97304 0.00012 0.00000 -0.01057 -0.01072 -0.98376 D27 0.96448 0.00011 0.00000 -0.00812 -0.00823 0.95624 D28 -0.60910 0.00006 0.00000 -0.01951 -0.01949 -0.62859 D29 2.77949 0.00010 0.00000 -0.00556 -0.00552 2.77397 D30 1.12784 0.00009 0.00000 0.00477 0.00472 1.13256 D31 -1.76676 0.00013 0.00000 0.01872 0.01870 -1.74806 D32 2.95901 0.00009 0.00000 0.00485 0.00482 2.96382 D33 0.06442 0.00012 0.00000 0.01881 0.01879 0.08321 D34 1.21442 0.00027 0.00000 -0.00750 -0.00748 1.20693 D35 -0.96798 0.00009 0.00000 -0.01276 -0.01277 -0.98075 D36 -2.96862 0.00010 0.00000 -0.01139 -0.01139 -2.98001 D37 2.99037 0.00020 0.00000 -0.00189 -0.00187 2.98849 D38 0.80796 0.00002 0.00000 -0.00716 -0.00715 0.80081 D39 -1.19267 0.00003 0.00000 -0.00579 -0.00578 -1.19845 D40 -0.58949 0.00015 0.00000 0.00481 0.00482 -0.58467 D41 -2.77189 -0.00002 0.00000 -0.00045 -0.00046 -2.77235 D42 1.51065 -0.00002 0.00000 0.00092 0.00091 1.51157 D43 -1.11435 -0.00025 0.00000 -0.01284 -0.01273 -1.12708 D44 1.12962 -0.00021 0.00000 -0.01003 -0.01005 1.11956 D45 -3.05787 -0.00015 0.00000 -0.00464 -0.00472 -3.06258 D46 3.11116 -0.00009 0.00000 -0.00990 -0.00977 3.10139 D47 -0.92806 -0.00005 0.00000 -0.00710 -0.00710 -0.93515 D48 1.16765 0.00001 0.00000 -0.00171 -0.00176 1.16588 D49 0.99495 -0.00013 0.00000 -0.01232 -0.01218 0.98277 D50 -3.04427 -0.00010 0.00000 -0.00951 -0.00950 -3.05377 D51 -0.94857 -0.00004 0.00000 -0.00412 -0.00417 -0.95273 D52 -2.77091 -0.00011 0.00000 -0.01010 -0.01010 -2.78102 D53 0.62460 -0.00009 0.00000 -0.00688 -0.00688 0.61772 D54 1.75076 -0.00005 0.00000 0.00560 0.00561 1.75638 D55 -1.13690 -0.00004 0.00000 0.00882 0.00884 -1.12807 D56 -0.07751 -0.00018 0.00000 -0.00401 -0.00401 -0.08152 D57 -2.96518 -0.00017 0.00000 -0.00080 -0.00078 -2.96596 D58 -0.01157 0.00004 0.00000 0.01213 0.01209 0.00052 D59 -1.80095 -0.00020 0.00000 0.00447 0.00448 -1.79647 D60 1.81969 -0.00012 0.00000 -0.00559 -0.00558 1.81411 D61 1.77493 0.00010 0.00000 0.01715 0.01709 1.79202 D62 -0.01445 -0.00015 0.00000 0.00949 0.00947 -0.00497 D63 -2.67699 -0.00007 0.00000 -0.00057 -0.00058 -2.67757 D64 -1.82686 0.00015 0.00000 0.00741 0.00737 -1.81950 D65 2.66694 -0.00009 0.00000 -0.00025 -0.00025 2.66670 D66 0.00440 -0.00001 0.00000 -0.01031 -0.01030 -0.00590 D67 1.29755 0.00006 0.00000 0.00024 0.00027 1.29782 D68 -1.83779 0.00011 0.00000 0.00213 0.00217 -1.83562 D69 -0.34209 0.00005 0.00000 0.00794 0.00792 -0.33417 D70 2.80576 0.00010 0.00000 0.00983 0.00982 2.81558 D71 -3.06132 -0.00001 0.00000 0.01788 0.01788 -3.04344 D72 0.08654 0.00004 0.00000 0.01977 0.01978 0.10631 D73 -1.27711 -0.00036 0.00000 -0.03276 -0.03279 -1.30991 D74 1.85304 -0.00039 0.00000 -0.02545 -0.02547 1.82758 D75 3.05893 0.00001 0.00000 -0.00957 -0.00956 3.04937 D76 -0.09410 -0.00002 0.00000 -0.00225 -0.00223 -0.09633 D77 0.35712 0.00010 0.00000 -0.01791 -0.01792 0.33920 D78 -2.79591 0.00006 0.00000 -0.01059 -0.01059 -2.80651 D79 -0.00944 0.00005 0.00000 0.01524 0.01524 0.00581 D80 2.88571 0.00005 0.00000 0.00161 0.00162 2.88733 D81 -2.89777 0.00004 0.00000 0.01842 0.01843 -2.87934 D82 -0.00262 0.00004 0.00000 0.00480 0.00480 0.00218 D83 0.15054 0.00006 0.00000 0.01513 0.01514 0.16568 D84 -3.00127 0.00003 0.00000 0.02173 0.02170 -2.97957 D85 -0.14787 -0.00007 0.00000 -0.02138 -0.02137 -0.16924 D86 2.99929 -0.00003 0.00000 -0.01968 -0.01966 2.97964 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.058758 0.001800 NO RMS Displacement 0.015576 0.001200 NO Predicted change in Energy=-5.964752D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601273 -2.404288 0.778302 2 6 0 -0.293351 -1.328564 1.361160 3 6 0 -0.303919 -1.345630 -1.367940 4 6 0 0.597992 -2.410334 -0.779707 5 1 0 1.619100 -2.310894 1.171689 6 1 0 0.227486 -3.368895 1.145536 7 1 0 1.613305 -2.319412 -1.179883 8 1 0 0.224389 -3.379081 -1.137385 9 6 0 1.012201 0.378475 0.697656 10 1 0 1.795114 0.012142 1.348025 11 6 0 1.020368 0.386556 -0.695752 12 1 0 1.812267 0.031839 -1.341251 13 1 0 -0.242097 -1.195749 -2.443284 14 1 0 -0.227021 -1.167637 2.434626 15 6 0 -1.472863 -0.990727 -0.703677 16 1 0 -2.278696 -0.500970 -1.243762 17 6 0 -1.469548 -0.985131 0.699738 18 1 0 -2.274129 -0.492689 1.239022 19 6 0 0.141549 1.490487 -1.138678 20 6 0 0.134281 1.482942 1.143644 21 8 0 -0.085111 1.922134 -2.237128 22 8 0 -0.096681 1.904494 2.245289 23 8 0 -0.464983 2.027661 0.003759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515671 0.000000 3 C 2.558609 2.729174 0.000000 4 C 1.558023 2.558911 1.514284 0.000000 5 H 1.095193 2.158319 3.328581 2.204652 0.000000 6 H 1.097745 2.116770 3.270100 2.182355 1.748324 7 H 2.205878 3.327764 2.158556 1.095111 2.351594 8 H 2.182228 3.273439 2.113573 1.098174 2.901390 9 C 2.814096 2.249152 2.995229 3.183021 2.797453 10 H 2.754810 2.481804 3.691334 3.439292 2.336359 11 C 3.183911 2.983016 2.281675 2.829848 3.334974 12 H 3.448728 3.686102 2.525148 2.784601 3.441014 13 H 3.542662 3.807107 1.087498 2.224513 4.216116 14 H 2.226834 1.087486 3.807506 3.543568 2.512013 15 C 2.914869 2.401861 1.390551 2.511873 3.849685 16 H 4.000698 3.378184 2.151422 3.483726 4.929811 17 C 2.511669 1.392432 2.400821 2.914564 3.394132 18 H 3.483448 2.153389 3.377201 4.000213 4.297398 19 C 4.365253 3.792806 2.880028 3.943806 4.687371 20 C 3.932190 2.852149 3.808004 4.367139 4.074147 21 O 5.318070 4.853667 3.388458 4.621795 5.695867 22 O 4.604867 3.357533 4.864327 5.315159 4.676112 23 O 4.623743 3.624396 3.645078 4.630285 4.952831 6 7 8 9 10 6 H 0.000000 7 H 2.903357 0.000000 8 H 2.282946 1.747511 0.000000 9 C 3.854758 3.341418 4.255262 0.000000 10 H 3.732274 3.443765 4.488300 1.081727 0.000000 11 C 4.257043 2.812156 3.874100 1.393455 2.217531 12 H 4.501181 2.365165 3.767929 2.217522 2.689403 13 H 4.221695 2.510243 2.586488 3.730543 4.470264 14 H 2.591113 4.216404 4.225343 2.634994 2.581009 15 C 3.459258 3.393614 2.961926 3.164489 3.986841 16 H 4.496075 4.296334 3.815793 3.920781 4.855571 17 C 2.959898 3.849320 3.460556 2.831696 3.474601 18 H 3.813053 4.929519 4.496795 3.442668 4.101886 19 C 5.370160 4.084495 4.870273 2.316620 3.332187 20 C 4.852733 4.695124 5.371265 1.479694 2.227867 21 O 6.287697 4.689680 5.422925 3.492841 4.476231 22 O 5.396589 5.700635 6.281858 2.439984 2.822227 23 O 5.559316 4.961586 5.568690 2.320212 3.313217 11 12 13 14 15 11 C 0.000000 12 H 1.081479 0.000000 13 H 2.674206 2.634741 0.000000 14 H 3.710897 4.455859 4.878014 0.000000 15 C 2.848363 3.499174 2.140806 3.381178 0.000000 16 H 3.460034 4.126664 2.463596 4.264311 1.086701 17 C 3.166797 3.996270 3.380767 2.141732 1.403430 18 H 3.920476 4.861231 4.264133 2.464888 2.159664 19 C 1.478908 2.227103 3.010822 4.468777 2.991986 20 C 2.317453 3.331071 4.492561 2.970311 3.480596 21 O 2.440477 2.824156 3.128633 5.602866 3.572407 22 O 3.493087 4.473722 5.622756 3.080718 4.355754 23 O 2.321381 3.313341 4.053156 4.021899 3.259902 16 17 18 19 20 16 H 0.000000 17 C 2.160168 0.000000 18 H 2.482802 1.086589 0.000000 19 C 3.136005 3.479094 3.927079 0.000000 20 C 3.931675 2.976694 3.116513 2.282345 0.000000 21 O 3.416141 4.358215 4.765165 1.201786 3.416232 22 O 4.766647 3.552946 3.391215 3.417512 1.201946 23 O 3.352586 3.251224 3.339319 1.400571 1.398275 21 22 23 21 O 0.000000 22 O 4.482467 0.000000 23 O 2.275305 2.274924 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393283 0.782136 0.579118 2 6 0 -1.295726 1.363527 -0.289565 3 6 0 -1.318225 -1.365520 -0.303097 4 6 0 -2.402496 -0.775852 0.574230 5 1 0 -2.322892 1.174418 1.599220 6 1 0 -3.348121 1.151733 0.183229 7 1 0 -2.336171 -1.177124 1.591015 8 1 0 -3.362987 -1.131158 0.177746 9 6 0 0.378938 0.695268 1.054911 10 1 0 -0.004243 1.345708 1.829658 11 6 0 0.383923 -0.698161 1.061954 12 1 0 0.009445 -1.343618 1.844736 13 1 0 -1.172071 -2.441233 -0.238800 14 1 0 -1.134157 2.436592 -0.218481 15 6 0 -0.934707 -0.700964 -1.462800 16 1 0 -0.427369 -1.241359 -2.257470 17 6 0 -0.926266 0.702433 -1.458034 18 1 0 -0.414026 1.241398 -2.250375 19 6 0 1.507174 -1.142625 0.208767 20 6 0 1.504555 1.139713 0.203472 21 8 0 1.941713 -2.241779 -0.008775 22 8 0 1.933686 2.240674 -0.016536 23 8 0 2.060760 -0.000781 -0.383967 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2249619 0.8492253 0.6477845 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.7939330796 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= 215 RedAO= T EigKep= 8.18D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\TS New\Part3 Endo TS 631 new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002234 0.000360 0.000957 Ang= -0.28 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. 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) = -612.683354004 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266557 0.000343045 0.000103190 2 6 -0.000599983 -0.000544400 -0.000141454 3 6 0.000214623 -0.000086716 -0.000573688 4 6 0.000042878 -0.000242510 -0.000024790 5 1 0.000041855 -0.000082822 -0.000038938 6 1 -0.000061492 0.000016002 0.000135340 7 1 0.000023626 0.000174535 0.000082739 8 1 0.000068086 0.000014145 0.000006987 9 6 -0.000126088 -0.000698571 0.000881960 10 1 0.000500276 0.000761516 -0.000298687 11 6 -0.000519150 -0.000189253 -0.000522410 12 1 -0.000046685 -0.000257038 -0.000056466 13 1 0.000032659 0.000207739 0.000021019 14 1 -0.000150193 -0.000245844 0.000044945 15 6 -0.000032415 0.000338883 0.000571165 16 1 -0.000136429 -0.000195105 0.000070801 17 6 0.000260297 0.000279891 -0.000295022 18 1 -0.000072898 -0.000054937 0.000041808 19 6 0.000545535 0.000123671 -0.000420338 20 6 0.000273976 0.000193075 0.000606652 21 8 -0.000196696 -0.000226971 0.000074058 22 8 -0.000177068 -0.000156720 -0.000174212 23 8 -0.000151268 0.000528383 -0.000094658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000881960 RMS 0.000308935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000621979 RMS 0.000137367 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 --- -0.03073 0.00125 0.00164 0.00625 0.00888 Eigenvalues --- 0.01348 0.01404 0.01548 0.01588 0.01823 Eigenvalues --- 0.01940 0.02337 0.02524 0.02633 0.02721 Eigenvalues --- 0.03294 0.03757 0.04017 0.04111 0.04323 Eigenvalues --- 0.04407 0.04527 0.04644 0.04951 0.06105 Eigenvalues --- 0.07052 0.07170 0.07708 0.08169 0.08835 Eigenvalues --- 0.09142 0.09843 0.10646 0.11350 0.12298 Eigenvalues --- 0.14165 0.14763 0.17973 0.18745 0.23003 Eigenvalues --- 0.26630 0.27385 0.28344 0.28446 0.30086 Eigenvalues --- 0.31890 0.32836 0.33231 0.33436 0.33649 Eigenvalues --- 0.33890 0.33907 0.34657 0.35029 0.35208 Eigenvalues --- 0.35900 0.36179 0.36375 0.43490 0.47916 Eigenvalues --- 0.59616 0.93816 0.94833 Eigenvectors required to have negative eigenvalues: R5 R9 D28 D29 D65 1 -0.59451 -0.53706 -0.13876 -0.13654 -0.13280 D3 D63 D52 D53 D69 1 0.13234 0.13227 0.13046 0.12902 -0.12863 RFO step: Lambda0=8.085558862D-08 Lambda=-8.27796726D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00762088 RMS(Int)= 0.00002646 Iteration 2 RMS(Cart)= 0.00003219 RMS(Int)= 0.00000979 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86420 -0.00009 0.00000 -0.00097 -0.00097 2.86323 R2 2.94424 0.00009 0.00000 0.00047 0.00046 2.94469 R3 2.06961 0.00001 0.00000 -0.00010 -0.00010 2.06952 R4 2.07444 0.00006 0.00000 0.00047 0.00047 2.07491 R5 4.25028 0.00053 0.00000 0.03238 0.03238 4.28266 R6 2.05505 0.00000 0.00000 0.00002 0.00002 2.05507 R7 2.63132 -0.00009 0.00000 -0.00229 -0.00228 2.62903 R8 2.86158 0.00017 0.00000 0.00153 0.00152 2.86311 R9 4.31174 -0.00041 0.00000 -0.02394 -0.02394 4.28780 R10 2.05507 0.00001 0.00000 -0.00001 -0.00001 2.05506 R11 2.62776 0.00039 0.00000 0.00123 0.00123 2.62899 R12 2.06946 0.00000 0.00000 0.00002 0.00002 2.06948 R13 2.07525 -0.00003 0.00000 -0.00034 -0.00034 2.07491 R14 2.04417 -0.00007 0.00000 -0.00003 -0.00003 2.04413 R15 2.63325 0.00062 0.00000 0.00008 0.00009 2.63334 R16 2.79622 0.00022 0.00000 0.00007 0.00006 2.79628 R17 2.04370 0.00009 0.00000 0.00031 0.00031 2.04401 R18 2.79473 -0.00004 0.00000 0.00067 0.00068 2.79541 R19 2.05357 -0.00002 0.00000 -0.00008 -0.00008 2.05349 R20 2.65210 -0.00022 0.00000 -0.00017 -0.00016 2.65194 R21 2.05336 0.00005 0.00000 0.00012 0.00012 2.05347 R22 2.27105 -0.00011 0.00000 -0.00003 -0.00003 2.27102 R23 2.64670 0.00035 0.00000 -0.00098 -0.00098 2.64572 R24 2.27135 -0.00018 0.00000 -0.00043 -0.00043 2.27092 R25 2.64236 0.00044 0.00000 0.00285 0.00284 2.64520 A1 1.96716 0.00002 0.00000 0.00111 0.00112 1.96827 A2 1.92826 0.00006 0.00000 0.00111 0.00111 1.92937 A3 1.86923 -0.00010 0.00000 -0.00202 -0.00201 1.86722 A4 1.94065 0.00002 0.00000 0.00033 0.00032 1.94097 A5 1.90753 0.00001 0.00000 0.00000 0.00000 1.90753 A6 1.84546 -0.00001 0.00000 -0.00078 -0.00077 1.84468 A7 1.65350 -0.00013 0.00000 -0.00525 -0.00524 1.64826 A8 2.03602 -0.00008 0.00000 -0.00077 -0.00077 2.03525 A9 2.08400 0.00010 0.00000 0.00283 0.00281 2.08681 A10 1.71477 0.00010 0.00000 0.00717 0.00716 1.72194 A11 1.73452 0.00004 0.00000 -0.00656 -0.00656 1.72797 A12 2.07591 -0.00003 0.00000 0.00004 0.00006 2.07597 A13 1.64451 -0.00008 0.00000 0.00006 0.00007 1.64458 A14 2.03438 0.00008 0.00000 0.00088 0.00087 2.03525 A15 2.08814 -0.00010 0.00000 -0.00043 -0.00043 2.08770 A16 1.72509 -0.00010 0.00000 -0.00371 -0.00371 1.72138 A17 1.72482 0.00005 0.00000 0.00375 0.00375 1.72856 A18 2.07713 0.00007 0.00000 -0.00053 -0.00052 2.07661 A19 1.96815 0.00000 0.00000 -0.00030 -0.00030 1.96785 A20 1.94243 0.00002 0.00000 -0.00155 -0.00156 1.94087 A21 1.90693 -0.00005 0.00000 0.00082 0.00082 1.90775 A22 1.93037 -0.00003 0.00000 -0.00159 -0.00159 1.92878 A23 1.86617 0.00003 0.00000 0.00170 0.00170 1.86786 A24 1.84381 0.00004 0.00000 0.00121 0.00122 1.84503 A25 1.55652 0.00034 0.00000 0.00906 0.00906 1.56558 A26 1.87842 -0.00029 0.00000 -0.00843 -0.00843 1.86999 A27 1.70439 0.00017 0.00000 0.00481 0.00481 1.70920 A28 2.21297 -0.00007 0.00000 -0.00246 -0.00243 2.21053 A29 2.09553 -0.00003 0.00000 -0.00046 -0.00050 2.09502 A30 1.87606 -0.00001 0.00000 0.00023 0.00022 1.87628 A31 1.86167 0.00017 0.00000 0.00849 0.00848 1.87015 A32 1.57095 -0.00019 0.00000 -0.00688 -0.00687 1.56407 A33 1.70475 0.00005 0.00000 0.00292 0.00291 1.70766 A34 2.21334 0.00004 0.00000 -0.00137 -0.00134 2.21200 A35 1.87584 0.00000 0.00000 0.00047 0.00043 1.87627 A36 2.09577 -0.00005 0.00000 -0.00086 -0.00086 2.09491 A37 2.09552 0.00010 0.00000 0.00056 0.00056 2.09608 A38 2.06772 0.00002 0.00000 0.00035 0.00034 2.06806 A39 2.09087 -0.00010 0.00000 -0.00031 -0.00031 2.09056 A40 2.06692 0.00009 0.00000 0.00117 0.00116 2.06808 A41 2.09613 -0.00003 0.00000 -0.00013 -0.00013 2.09600 A42 2.09020 -0.00003 0.00000 0.00031 0.00031 2.09051 A43 2.28355 -0.00004 0.00000 -0.00102 -0.00103 2.28252 A44 1.87479 0.00007 0.00000 0.00017 0.00018 1.87497 A45 2.12483 -0.00003 0.00000 0.00084 0.00083 2.12567 A46 2.28108 0.00011 0.00000 0.00123 0.00124 2.28232 A47 1.87481 -0.00006 0.00000 0.00011 0.00009 1.87489 A48 2.12727 -0.00004 0.00000 -0.00133 -0.00132 2.12595 A49 1.90704 0.00001 0.00000 0.00035 0.00033 1.90738 D1 -1.21211 -0.00011 0.00000 0.00228 0.00229 -1.20982 D2 -2.98702 -0.00014 0.00000 -0.00292 -0.00292 -2.98994 D3 0.59535 -0.00012 0.00000 -0.00791 -0.00791 0.58743 D4 0.97082 -0.00002 0.00000 0.00441 0.00442 0.97524 D5 -0.80409 -0.00005 0.00000 -0.00079 -0.00079 -0.80488 D6 2.77828 -0.00003 0.00000 -0.00578 -0.00579 2.77249 D7 2.97266 -0.00006 0.00000 0.00295 0.00295 2.97561 D8 1.19774 -0.00009 0.00000 -0.00225 -0.00226 1.19549 D9 -1.50307 -0.00007 0.00000 -0.00724 -0.00725 -1.51033 D10 -0.00562 0.00006 0.00000 0.00385 0.00384 -0.00178 D11 2.17550 0.00003 0.00000 0.00028 0.00028 2.17578 D12 -2.07826 0.00006 0.00000 0.00136 0.00135 -2.07690 D13 -2.18179 -0.00005 0.00000 0.00127 0.00127 -2.18053 D14 -0.00067 -0.00008 0.00000 -0.00230 -0.00230 -0.00296 D15 2.02876 -0.00005 0.00000 -0.00122 -0.00122 2.02754 D16 2.07063 -0.00005 0.00000 0.00202 0.00202 2.07265 D17 -2.03143 -0.00008 0.00000 -0.00154 -0.00154 -2.03297 D18 -0.00200 -0.00005 0.00000 -0.00047 -0.00047 -0.00247 D19 -1.11886 0.00010 0.00000 -0.00227 -0.00223 -1.12109 D20 1.12574 0.00010 0.00000 -0.00332 -0.00328 1.12246 D21 3.06575 0.00008 0.00000 -0.00343 -0.00343 3.06232 D22 0.93770 0.00001 0.00000 -0.00293 -0.00291 0.93479 D23 -3.10089 0.00000 0.00000 -0.00398 -0.00396 -3.10485 D24 -1.16088 -0.00002 0.00000 -0.00409 -0.00411 -1.16499 D25 3.05482 0.00002 0.00000 -0.00264 -0.00263 3.05219 D26 -0.98376 0.00002 0.00000 -0.00369 -0.00369 -0.98745 D27 0.95624 0.00000 0.00000 -0.00380 -0.00383 0.95241 D28 -0.62859 0.00011 0.00000 0.00889 0.00890 -0.61970 D29 2.77397 -0.00001 0.00000 0.00306 0.00307 2.77704 D30 1.13256 0.00000 0.00000 -0.00050 -0.00050 1.13206 D31 -1.74806 -0.00012 0.00000 -0.00633 -0.00633 -1.75438 D32 2.96382 0.00014 0.00000 0.00397 0.00397 2.96779 D33 0.08321 0.00002 0.00000 -0.00186 -0.00186 0.08135 D34 1.20693 0.00012 0.00000 0.00449 0.00448 1.21141 D35 -0.98075 0.00012 0.00000 0.00801 0.00801 -0.97274 D36 -2.98001 0.00008 0.00000 0.00644 0.00644 -2.97357 D37 2.98849 -0.00001 0.00000 0.00047 0.00047 2.98896 D38 0.80081 -0.00001 0.00000 0.00400 0.00400 0.80481 D39 -1.19845 -0.00006 0.00000 0.00243 0.00243 -1.19602 D40 -0.58467 0.00012 0.00000 0.00015 0.00015 -0.58452 D41 -2.77235 0.00013 0.00000 0.00368 0.00368 -2.76867 D42 1.51157 0.00008 0.00000 0.00211 0.00211 1.51368 D43 -1.12708 0.00001 0.00000 -0.00432 -0.00433 -1.13140 D44 1.11956 0.00002 0.00000 -0.00639 -0.00640 1.11317 D45 -3.06258 -0.00006 0.00000 -0.00810 -0.00812 -3.07070 D46 3.10139 -0.00004 0.00000 -0.00462 -0.00462 3.09677 D47 -0.93515 -0.00003 0.00000 -0.00669 -0.00669 -0.94185 D48 1.16588 -0.00010 0.00000 -0.00840 -0.00842 1.15747 D49 0.98277 -0.00010 0.00000 -0.00408 -0.00408 0.97869 D50 -3.05377 -0.00009 0.00000 -0.00614 -0.00615 -3.05992 D51 -0.95273 -0.00017 0.00000 -0.00786 -0.00787 -0.96061 D52 -2.78102 -0.00002 0.00000 0.00310 0.00310 -2.77791 D53 0.61772 -0.00012 0.00000 0.00057 0.00057 0.61829 D54 1.75638 0.00007 0.00000 0.00087 0.00087 1.75725 D55 -1.12807 -0.00003 0.00000 -0.00166 -0.00166 -1.12973 D56 -0.08152 0.00012 0.00000 0.00312 0.00312 -0.07840 D57 -2.96596 0.00002 0.00000 0.00059 0.00059 -2.96538 D58 0.00052 -0.00001 0.00000 0.00413 0.00412 0.00464 D59 -1.79647 0.00007 0.00000 0.00688 0.00688 -1.78960 D60 1.81411 0.00012 0.00000 0.01095 0.01095 1.82507 D61 1.79202 0.00016 0.00000 0.00802 0.00803 1.80005 D62 -0.00497 0.00025 0.00000 0.01078 0.01078 0.00581 D63 -2.67757 0.00029 0.00000 0.01485 0.01486 -2.66271 D64 -1.81950 -0.00008 0.00000 0.00204 0.00204 -1.81745 D65 2.66670 0.00001 0.00000 0.00480 0.00480 2.67149 D66 -0.00590 0.00005 0.00000 0.00887 0.00887 0.00297 D67 1.29782 0.00015 0.00000 -0.00337 -0.00337 1.29444 D68 -1.83562 0.00017 0.00000 -0.00420 -0.00420 -1.83982 D69 -0.33417 -0.00034 0.00000 -0.01671 -0.01670 -0.35087 D70 2.81558 -0.00032 0.00000 -0.01754 -0.01753 2.79805 D71 -3.04344 -0.00010 0.00000 -0.01055 -0.01055 -3.05399 D72 0.10631 -0.00008 0.00000 -0.01138 -0.01138 0.09493 D73 -1.30991 0.00027 0.00000 0.01025 0.01025 -1.29966 D74 1.82758 0.00020 0.00000 0.00688 0.00688 1.83446 D75 3.04937 0.00006 0.00000 -0.00016 -0.00016 3.04921 D76 -0.09633 -0.00001 0.00000 -0.00353 -0.00353 -0.09986 D77 0.33920 0.00007 0.00000 0.00378 0.00377 0.34297 D78 -2.80651 0.00000 0.00000 0.00041 0.00041 -2.80610 D79 0.00581 -0.00004 0.00000 -0.00534 -0.00533 0.00047 D80 2.88733 0.00008 0.00000 0.00040 0.00041 2.88774 D81 -2.87934 -0.00017 0.00000 -0.00799 -0.00799 -2.88733 D82 0.00218 -0.00005 0.00000 -0.00225 -0.00225 -0.00006 D83 0.16568 -0.00004 0.00000 -0.00380 -0.00380 0.16188 D84 -2.97957 -0.00010 0.00000 -0.00680 -0.00681 -2.98637 D85 -0.16924 0.00008 0.00000 0.00920 0.00920 -0.16004 D86 2.97964 0.00010 0.00000 0.00844 0.00845 2.98808 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.036562 0.001800 NO RMS Displacement 0.007623 0.001200 NO Predicted change in Energy=-4.156163D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600537 -2.407617 0.777881 2 6 0 -0.299391 -1.339818 1.365783 3 6 0 -0.303300 -1.339292 -1.364869 4 6 0 0.599461 -2.406483 -0.780383 5 1 0 1.617418 -2.313734 1.173449 6 1 0 0.229088 -3.375256 1.140220 7 1 0 1.615532 -2.309008 -1.177107 8 1 0 0.229929 -3.374438 -1.143846 9 6 0 1.013206 0.382817 0.698204 10 1 0 1.802210 0.025256 1.346060 11 6 0 1.016063 0.380980 -0.695292 12 1 0 1.804715 0.017548 -1.340196 13 1 0 -0.241309 -1.183780 -2.439398 14 1 0 -0.236024 -1.186985 2.440620 15 6 0 -1.473746 -0.988902 -0.699489 16 1 0 -2.281166 -0.500022 -1.237908 17 6 0 -1.471827 -0.989456 0.703857 18 1 0 -2.277757 -0.500940 1.244816 19 6 0 0.145155 1.489556 -1.143421 20 6 0 0.136912 1.490309 1.139983 21 8 0 -0.080782 1.914274 -2.244701 22 8 0 -0.097963 1.914277 2.239624 23 8 0 -0.456035 2.037442 -0.003887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515155 0.000000 3 C 2.559222 2.730655 0.000000 4 C 1.558265 2.559637 1.515091 0.000000 5 H 1.095142 2.158625 3.328927 2.205062 0.000000 6 H 1.097994 2.114989 3.271706 2.182754 1.747969 7 H 2.204975 3.327544 2.158129 1.095121 2.350561 8 H 2.182917 3.273850 2.115421 1.097996 2.901736 9 C 2.821909 2.266285 2.992511 3.183960 2.803982 10 H 2.772312 2.506101 3.693819 3.446987 2.352618 11 C 3.181065 2.989916 2.269006 2.819707 3.333962 12 H 3.437691 3.686737 2.507060 2.764408 3.433418 13 H 3.543637 3.808822 1.087492 2.225810 4.217147 14 H 2.225866 1.087496 3.809130 3.544020 2.512078 15 C 2.915137 2.401583 1.391203 2.512821 3.849464 16 H 4.000817 3.378150 2.152311 3.484528 4.929823 17 C 2.512240 1.391225 2.401555 2.915676 3.393768 18 H 3.483966 2.152273 3.378131 4.001364 4.296941 19 C 4.368836 3.807766 2.872721 3.939201 4.690464 20 C 3.942067 2.872450 3.804564 4.368838 4.082127 21 O 5.317795 4.865440 3.377767 4.612581 5.695936 22 O 4.615557 3.375397 4.860066 5.317501 4.685652 23 O 4.635305 3.647796 3.643889 4.633086 4.961658 6 7 8 9 10 6 H 0.000000 7 H 2.903294 0.000000 8 H 2.284066 1.748183 0.000000 9 C 3.864368 3.335493 4.257187 0.000000 10 H 3.752408 3.442383 4.497734 1.081709 0.000000 11 C 4.254145 2.797775 3.862949 1.393501 2.216232 12 H 4.488450 2.339925 3.744873 2.216976 2.686268 13 H 4.223447 2.511449 2.588340 3.724592 4.468493 14 H 2.587644 4.216058 4.224980 2.657229 2.611893 15 C 3.461049 3.393292 2.964918 3.165453 3.993078 16 H 4.497092 4.296554 3.817946 3.921839 4.860737 17 C 2.962358 3.848509 3.463829 2.838759 3.487317 18 H 3.815351 4.928744 4.500132 3.451122 4.115004 19 C 5.374798 4.073355 4.864732 2.317318 3.329792 20 C 4.866438 4.689352 5.374969 1.479728 2.227569 21 O 6.287515 4.674756 5.410998 3.493260 4.472987 22 O 5.412468 5.696161 6.286962 2.440500 2.824449 23 O 5.574556 4.955750 5.573015 2.321504 3.312237 11 12 13 14 15 11 C 0.000000 12 H 1.081645 0.000000 13 H 2.659203 2.614890 0.000000 14 H 3.722927 4.462072 4.880022 0.000000 15 C 2.841785 3.488804 2.141065 3.381047 0.000000 16 H 3.455765 4.119801 2.464166 4.264516 1.086658 17 C 3.166277 3.990982 3.381122 2.140695 1.403347 18 H 3.923143 4.859804 4.264601 2.463590 2.159830 19 C 1.479269 2.227031 2.995936 4.489378 2.993438 20 C 2.317704 3.331948 4.483945 2.999773 3.482006 21 O 2.440231 2.823261 3.108314 5.620867 3.571619 22 O 3.493678 4.475810 5.613533 3.110833 4.354264 23 O 2.321417 3.313108 4.044019 4.052276 3.267776 16 17 18 19 20 16 H 0.000000 17 C 2.159867 0.000000 18 H 2.482727 1.086650 0.000000 19 C 3.139169 3.488920 3.941605 0.000000 20 C 3.932287 2.987889 3.131563 2.283418 0.000000 21 O 3.418208 4.365850 4.778775 1.201770 3.418073 22 O 4.763239 3.560583 3.402120 3.418258 1.201718 23 O 3.360451 3.270297 3.364715 1.400053 1.399777 21 22 23 21 O 0.000000 22 O 4.484358 0.000000 23 O 2.275354 2.275242 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.399171 0.772734 0.583763 2 6 0 -1.312927 1.365508 -0.290529 3 6 0 -1.308316 -1.365107 -0.304657 4 6 0 -2.395732 -0.785512 0.576874 5 1 0 -2.327991 1.164587 1.603920 6 1 0 -3.359038 1.135136 0.192725 7 1 0 -2.319782 -1.185936 1.593330 8 1 0 -3.354893 -1.148914 0.185027 9 6 0 0.381749 0.695358 1.056697 10 1 0 0.006174 1.339733 1.840163 11 6 0 0.381891 -0.698141 1.054293 12 1 0 0.002348 -1.346521 1.832436 13 1 0 -1.152615 -2.439646 -0.243326 14 1 0 -1.163081 2.440308 -0.219828 15 6 0 -0.933545 -0.694827 -1.464707 16 1 0 -0.426443 -1.229516 -2.263319 17 6 0 -0.936196 0.708500 -1.457543 18 1 0 -0.431071 1.253175 -2.250629 19 6 0 1.509788 -1.141443 0.206019 20 6 0 1.507377 1.141974 0.206349 21 8 0 1.940930 -2.241274 -0.014756 22 8 0 1.934739 2.243080 -0.015131 23 8 0 2.068942 0.001111 -0.378845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242540 0.8475981 0.6466599 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3848017868 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= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\TS New\Part3 Endo TS 631 new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001244 -0.000425 -0.001039 Ang= -0.19 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. 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) = -612.683393819 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055604 0.000046816 -0.000006610 2 6 -0.000082873 -0.000175001 0.000118122 3 6 -0.000039884 -0.000107603 -0.000053479 4 6 -0.000000297 0.000076814 0.000055874 5 1 0.000010994 0.000036773 -0.000021418 6 1 0.000010920 0.000007397 0.000021125 7 1 -0.000001144 -0.000067158 0.000002892 8 1 0.000018511 0.000005062 -0.000015163 9 6 0.000026713 -0.000272553 0.000399131 10 1 -0.000026225 0.000021257 0.000022358 11 6 -0.000075611 0.000047404 -0.000464257 12 1 0.000100669 0.000175660 0.000084885 13 1 -0.000023841 -0.000003348 -0.000006310 14 1 0.000033580 0.000029184 -0.000001924 15 6 0.000084129 0.000064895 0.000206225 16 1 -0.000027154 -0.000027854 -0.000000816 17 6 -0.000033630 0.000108286 -0.000277664 18 1 -0.000034476 -0.000033482 0.000000039 19 6 0.000032820 -0.000034520 -0.000141012 20 6 0.000234685 0.000093951 -0.000023696 21 8 -0.000079663 -0.000060179 0.000057791 22 8 -0.000073324 -0.000051862 -0.000003646 23 8 -0.000110503 0.000120062 0.000047552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464257 RMS 0.000113203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315402 RMS 0.000043665 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 --- -0.03011 0.00126 0.00252 0.00789 0.00886 Eigenvalues --- 0.01362 0.01411 0.01564 0.01596 0.01828 Eigenvalues --- 0.02041 0.02337 0.02547 0.02585 0.02691 Eigenvalues --- 0.03301 0.03727 0.04057 0.04120 0.04333 Eigenvalues --- 0.04415 0.04522 0.04676 0.04945 0.06111 Eigenvalues --- 0.07053 0.07164 0.07709 0.08159 0.08836 Eigenvalues --- 0.09148 0.09878 0.10646 0.11362 0.12328 Eigenvalues --- 0.14170 0.14769 0.17975 0.18738 0.23002 Eigenvalues --- 0.26650 0.27387 0.28358 0.28450 0.30096 Eigenvalues --- 0.31905 0.32836 0.33232 0.33442 0.33651 Eigenvalues --- 0.33893 0.33907 0.34658 0.35029 0.35209 Eigenvalues --- 0.35921 0.36182 0.36377 0.43494 0.47954 Eigenvalues --- 0.59650 0.93818 0.94833 Eigenvectors required to have negative eigenvalues: R5 R9 D28 D65 D29 1 -0.59453 -0.53632 -0.13702 -0.13586 -0.13463 D63 D69 D3 D77 D52 1 0.13213 -0.13117 0.13034 0.12963 0.12907 RFO step: Lambda0=1.112848189D-09 Lambda=-5.70404054D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00273788 RMS(Int)= 0.00000359 Iteration 2 RMS(Cart)= 0.00000481 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86323 -0.00002 0.00000 -0.00012 -0.00012 2.86311 R2 2.94469 0.00002 0.00000 -0.00005 -0.00005 2.94465 R3 2.06952 0.00000 0.00000 -0.00004 -0.00004 2.06948 R4 2.07491 0.00000 0.00000 0.00003 0.00003 2.07494 R5 4.28266 -0.00001 0.00000 0.00478 0.00478 4.28743 R6 2.05507 0.00000 0.00000 -0.00001 -0.00001 2.05506 R7 2.62903 0.00011 0.00000 -0.00007 -0.00007 2.62896 R8 2.86311 0.00002 0.00000 0.00002 0.00002 2.86312 R9 4.28780 0.00006 0.00000 -0.00270 -0.00270 4.28510 R10 2.05506 0.00000 0.00000 0.00001 0.00001 2.05507 R11 2.62899 0.00001 0.00000 0.00005 0.00006 2.62905 R12 2.06948 -0.00001 0.00000 -0.00001 -0.00001 2.06947 R13 2.07491 0.00000 0.00000 0.00003 0.00003 2.07494 R14 2.04413 -0.00001 0.00000 -0.00006 -0.00006 2.04408 R15 2.63334 0.00032 0.00000 0.00045 0.00045 2.63378 R16 2.79628 -0.00002 0.00000 -0.00038 -0.00038 2.79590 R17 2.04401 -0.00003 0.00000 0.00004 0.00004 2.04405 R18 2.79541 0.00001 0.00000 0.00063 0.00063 2.79604 R19 2.05349 0.00001 0.00000 0.00002 0.00002 2.05350 R20 2.65194 -0.00016 0.00000 -0.00020 -0.00020 2.65174 R21 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R22 2.27102 -0.00006 0.00000 -0.00009 -0.00009 2.27092 R23 2.64572 0.00012 0.00000 -0.00016 -0.00016 2.64555 R24 2.27092 -0.00001 0.00000 0.00003 0.00003 2.27094 R25 2.64520 0.00009 0.00000 0.00039 0.00039 2.64559 A1 1.96827 0.00001 0.00000 -0.00012 -0.00012 1.96815 A2 1.92937 0.00001 0.00000 -0.00030 -0.00030 1.92907 A3 1.86722 -0.00003 0.00000 0.00029 0.00029 1.86751 A4 1.94097 0.00000 0.00000 -0.00007 -0.00007 1.94090 A5 1.90753 -0.00001 0.00000 0.00010 0.00010 1.90764 A6 1.84468 0.00001 0.00000 0.00015 0.00015 1.84483 A7 1.64826 -0.00001 0.00000 -0.00241 -0.00241 1.64584 A8 2.03525 0.00001 0.00000 0.00002 0.00002 2.03527 A9 2.08681 -0.00002 0.00000 0.00084 0.00084 2.08765 A10 1.72194 -0.00002 0.00000 -0.00015 -0.00015 1.72179 A11 1.72797 0.00000 0.00000 -0.00052 -0.00052 1.72745 A12 2.07597 0.00003 0.00000 0.00046 0.00046 2.07643 A13 1.64458 0.00002 0.00000 0.00203 0.00202 1.64661 A14 2.03525 0.00003 0.00000 0.00024 0.00024 2.03550 A15 2.08770 -0.00003 0.00000 -0.00056 -0.00056 2.08715 A16 1.72138 -0.00001 0.00000 0.00043 0.00043 1.72181 A17 1.72856 0.00000 0.00000 -0.00050 -0.00050 1.72806 A18 2.07661 0.00000 0.00000 -0.00050 -0.00050 2.07610 A19 1.96785 0.00000 0.00000 0.00039 0.00039 1.96824 A20 1.94087 0.00001 0.00000 -0.00005 -0.00005 1.94083 A21 1.90775 -0.00001 0.00000 -0.00003 -0.00003 1.90772 A22 1.92878 0.00002 0.00000 0.00055 0.00055 1.92933 A23 1.86786 0.00000 0.00000 -0.00057 -0.00057 1.86729 A24 1.84503 -0.00002 0.00000 -0.00037 -0.00037 1.84466 A25 1.56558 0.00001 0.00000 0.00028 0.00028 1.56586 A26 1.86999 0.00001 0.00000 -0.00007 -0.00007 1.86992 A27 1.70920 0.00002 0.00000 -0.00099 -0.00099 1.70822 A28 2.21053 0.00005 0.00000 0.00053 0.00053 2.21106 A29 2.09502 0.00000 0.00000 -0.00027 -0.00027 2.09475 A30 1.87628 -0.00007 0.00000 0.00004 0.00004 1.87632 A31 1.87015 -0.00008 0.00000 -0.00002 -0.00003 1.87012 A32 1.56407 0.00008 0.00000 0.00261 0.00261 1.56669 A33 1.70766 0.00000 0.00000 0.00057 0.00058 1.70824 A34 2.21200 -0.00003 0.00000 -0.00128 -0.00128 2.21072 A35 1.87627 0.00002 0.00000 -0.00012 -0.00012 1.87615 A36 2.09491 0.00001 0.00000 -0.00017 -0.00018 2.09473 A37 2.09608 -0.00002 0.00000 -0.00003 -0.00003 2.09605 A38 2.06806 0.00006 0.00000 0.00021 0.00021 2.06828 A39 2.09056 -0.00003 0.00000 0.00004 0.00004 2.09060 A40 2.06808 0.00001 0.00000 0.00014 0.00014 2.06822 A41 2.09600 0.00002 0.00000 0.00008 0.00008 2.09608 A42 2.09051 -0.00001 0.00000 0.00005 0.00005 2.09056 A43 2.28252 0.00003 0.00000 -0.00015 -0.00015 2.28237 A44 1.87497 -0.00001 0.00000 0.00015 0.00015 1.87512 A45 2.12567 -0.00002 0.00000 0.00000 0.00000 2.12567 A46 2.28232 -0.00002 0.00000 0.00010 0.00010 2.28242 A47 1.87489 0.00006 0.00000 0.00021 0.00021 1.87510 A48 2.12595 -0.00003 0.00000 -0.00032 -0.00032 2.12563 A49 1.90738 0.00000 0.00000 0.00007 0.00007 1.90745 D1 -1.20982 -0.00004 0.00000 -0.00146 -0.00146 -1.21128 D2 -2.98994 -0.00001 0.00000 -0.00003 -0.00002 -2.98997 D3 0.58743 -0.00005 0.00000 -0.00334 -0.00334 0.58409 D4 0.97524 -0.00002 0.00000 -0.00189 -0.00189 0.97335 D5 -0.80488 0.00001 0.00000 -0.00045 -0.00045 -0.80533 D6 2.77249 -0.00004 0.00000 -0.00376 -0.00376 2.76873 D7 2.97561 -0.00002 0.00000 -0.00171 -0.00171 2.97390 D8 1.19549 0.00001 0.00000 -0.00027 -0.00027 1.19521 D9 -1.51033 -0.00004 0.00000 -0.00358 -0.00359 -1.51391 D10 -0.00178 0.00002 0.00000 0.00318 0.00318 0.00140 D11 2.17578 0.00005 0.00000 0.00417 0.00417 2.17995 D12 -2.07690 0.00003 0.00000 0.00367 0.00367 -2.07323 D13 -2.18053 -0.00001 0.00000 0.00373 0.00373 -2.17679 D14 -0.00296 0.00003 0.00000 0.00472 0.00472 0.00176 D15 2.02754 0.00000 0.00000 0.00422 0.00423 2.03176 D16 2.07265 -0.00002 0.00000 0.00354 0.00354 2.07619 D17 -2.03297 0.00002 0.00000 0.00453 0.00453 -2.02845 D18 -0.00247 -0.00001 0.00000 0.00403 0.00403 0.00156 D19 -1.12109 -0.00002 0.00000 0.00341 0.00341 -1.11768 D20 1.12246 0.00004 0.00000 0.00407 0.00407 1.12652 D21 3.06232 -0.00002 0.00000 0.00371 0.00371 3.06603 D22 0.93479 -0.00002 0.00000 0.00289 0.00289 0.93768 D23 -3.10485 0.00004 0.00000 0.00355 0.00355 -3.10130 D24 -1.16499 -0.00002 0.00000 0.00319 0.00319 -1.16180 D25 3.05219 0.00000 0.00000 0.00319 0.00319 3.05538 D26 -0.98745 0.00006 0.00000 0.00385 0.00385 -0.98360 D27 0.95241 0.00000 0.00000 0.00349 0.00349 0.95590 D28 -0.61970 0.00004 0.00000 0.00187 0.00187 -0.61783 D29 2.77704 0.00001 0.00000 0.00064 0.00064 2.77768 D30 1.13206 0.00002 0.00000 -0.00107 -0.00107 1.13099 D31 -1.75438 -0.00001 0.00000 -0.00230 -0.00230 -1.75668 D32 2.96779 0.00000 0.00000 -0.00141 -0.00141 2.96638 D33 0.08135 -0.00003 0.00000 -0.00264 -0.00264 0.07871 D34 1.21141 0.00003 0.00000 -0.00121 -0.00121 1.21020 D35 -0.97274 0.00000 0.00000 -0.00187 -0.00187 -0.97461 D36 -2.97357 0.00001 0.00000 -0.00140 -0.00140 -2.97497 D37 2.98896 0.00003 0.00000 0.00038 0.00038 2.98935 D38 0.80481 0.00000 0.00000 -0.00028 -0.00028 0.80454 D39 -1.19602 0.00001 0.00000 0.00020 0.00020 -1.19582 D40 -0.58452 0.00003 0.00000 -0.00173 -0.00173 -0.58625 D41 -2.76867 0.00000 0.00000 -0.00239 -0.00239 -2.77106 D42 1.51368 0.00001 0.00000 -0.00191 -0.00191 1.51177 D43 -1.13140 0.00004 0.00000 0.00418 0.00418 -1.12722 D44 1.11317 0.00002 0.00000 0.00382 0.00382 1.11699 D45 -3.07070 0.00004 0.00000 0.00409 0.00410 -3.06661 D46 3.09677 0.00001 0.00000 0.00343 0.00343 3.10020 D47 -0.94185 -0.00002 0.00000 0.00307 0.00307 -0.93877 D48 1.15747 0.00001 0.00000 0.00335 0.00335 1.16082 D49 0.97869 0.00001 0.00000 0.00398 0.00398 0.98267 D50 -3.05992 -0.00001 0.00000 0.00362 0.00362 -3.05630 D51 -0.96061 0.00002 0.00000 0.00389 0.00390 -0.95671 D52 -2.77791 0.00001 0.00000 0.00117 0.00117 -2.77674 D53 0.61829 -0.00003 0.00000 0.00020 0.00020 0.61849 D54 1.75725 -0.00001 0.00000 -0.00076 -0.00076 1.75648 D55 -1.12973 -0.00004 0.00000 -0.00174 -0.00174 -1.13147 D56 -0.07840 0.00001 0.00000 -0.00080 -0.00080 -0.07920 D57 -2.96538 -0.00002 0.00000 -0.00178 -0.00178 -2.96715 D58 0.00464 -0.00004 0.00000 -0.00412 -0.00412 0.00052 D59 -1.78960 -0.00006 0.00000 -0.00697 -0.00697 -1.79657 D60 1.82507 -0.00006 0.00000 -0.00353 -0.00353 1.82154 D61 1.80005 0.00001 0.00000 -0.00355 -0.00355 1.79650 D62 0.00581 -0.00002 0.00000 -0.00640 -0.00640 -0.00059 D63 -2.66271 -0.00002 0.00000 -0.00296 -0.00296 -2.66567 D64 -1.81745 -0.00004 0.00000 -0.00300 -0.00300 -1.82045 D65 2.67149 -0.00006 0.00000 -0.00585 -0.00585 2.66564 D66 0.00297 -0.00006 0.00000 -0.00241 -0.00241 0.00056 D67 1.29444 -0.00003 0.00000 0.00044 0.00045 1.29489 D68 -1.83982 0.00005 0.00000 0.00132 0.00132 -1.83850 D69 -0.35087 -0.00005 0.00000 0.00075 0.00075 -0.35012 D70 2.79805 0.00003 0.00000 0.00163 0.00163 2.79968 D71 -3.05399 -0.00002 0.00000 -0.00001 -0.00001 -3.05399 D72 0.09493 0.00005 0.00000 0.00087 0.00087 0.09580 D73 -1.29966 -0.00002 0.00000 0.00405 0.00405 -1.29561 D74 1.83446 -0.00003 0.00000 0.00329 0.00328 1.83774 D75 3.04921 0.00006 0.00000 0.00388 0.00388 3.05309 D76 -0.09986 0.00006 0.00000 0.00312 0.00312 -0.09674 D77 0.34297 0.00008 0.00000 0.00741 0.00741 0.35038 D78 -2.80610 0.00007 0.00000 0.00664 0.00665 -2.79945 D79 0.00047 0.00000 0.00000 -0.00048 -0.00048 -0.00001 D80 2.88774 0.00003 0.00000 0.00075 0.00075 2.88849 D81 -2.88733 -0.00004 0.00000 -0.00144 -0.00144 -2.88877 D82 -0.00006 -0.00001 0.00000 -0.00021 -0.00021 -0.00027 D83 0.16188 -0.00003 0.00000 -0.00260 -0.00260 0.15927 D84 -2.98637 -0.00003 0.00000 -0.00328 -0.00328 -2.98966 D85 -0.16004 -0.00002 0.00000 0.00111 0.00111 -0.15893 D86 2.98808 0.00005 0.00000 0.00189 0.00189 2.98998 Item Value Threshold Converged? Maximum Force 0.000315 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.016160 0.001800 NO RMS Displacement 0.002738 0.001200 NO Predicted change in Energy=-2.851427D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600062 -2.407114 0.779140 2 6 0 -0.301901 -1.340348 1.365638 3 6 0 -0.301168 -1.339306 -1.365345 4 6 0 0.599613 -2.407218 -0.779099 5 1 0 1.616582 -2.310647 1.174958 6 1 0 0.230443 -3.375199 1.142212 7 1 0 1.616094 -2.312589 -1.175441 8 1 0 0.228287 -3.374748 -1.141913 9 6 0 1.014764 0.382108 0.697019 10 1 0 1.803989 0.022746 1.343556 11 6 0 1.015191 0.381754 -0.696718 12 1 0 1.805217 0.022445 -1.342284 13 1 0 -0.238693 -1.185127 -2.440041 14 1 0 -0.239340 -1.186459 2.440363 15 6 0 -1.472428 -0.988406 -0.701608 16 1 0 -2.279201 -0.499949 -1.241397 17 6 0 -1.472802 -0.988937 0.701635 18 1 0 -2.279745 -0.500657 1.241324 19 6 0 0.141767 1.489908 -1.142078 20 6 0 0.140535 1.489880 1.141497 21 8 0 -0.089334 1.913196 -2.242784 22 8 0 -0.092032 1.912970 2.241982 23 8 0 -0.454976 2.038424 -0.000616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515093 0.000000 3 C 2.559540 2.730982 0.000000 4 C 1.558239 2.559460 1.515099 0.000000 5 H 1.095122 2.158337 3.327823 2.204970 0.000000 6 H 1.098011 2.115167 3.273425 2.182822 1.748063 7 H 2.204913 3.328820 2.158527 1.095115 2.350400 8 H 2.182882 3.272261 2.115010 1.098013 2.903027 9 C 2.821078 2.268812 2.991369 3.183019 2.800275 10 H 2.769878 2.508642 3.691208 3.443968 2.346970 11 C 3.182495 2.992269 2.267579 2.820967 3.333747 12 H 3.443196 3.691882 2.508338 2.770184 3.437355 13 H 3.543993 3.809367 1.087496 2.225981 4.216285 14 H 2.225816 1.087488 3.809278 3.543872 2.511871 15 C 2.915573 2.401562 1.391232 2.512447 3.848611 16 H 4.001250 3.378256 2.152324 3.484102 4.928948 17 C 2.512767 1.391186 2.401643 2.915304 3.393413 18 H 3.484463 2.152301 3.378286 4.000973 4.296723 19 C 4.368969 3.807339 2.872367 3.940681 4.689131 20 C 3.940689 2.873357 3.805739 4.368846 4.077235 21 O 5.317177 4.863274 3.375432 4.613349 5.694906 22 O 4.613245 3.375811 4.861465 5.316891 4.679406 23 O 4.635076 3.647764 3.646258 4.634859 4.958603 6 7 8 9 10 6 H 0.000000 7 H 2.901841 0.000000 8 H 2.284126 1.747945 0.000000 9 C 3.864028 3.336030 4.256076 0.000000 10 H 3.750016 3.440123 4.494815 1.081678 0.000000 11 C 4.255842 2.801740 3.863771 1.393737 2.216711 12 H 4.494065 2.348615 3.750704 2.216514 2.685841 13 H 4.224813 2.512095 2.587981 3.724047 4.466219 14 H 2.587755 4.217208 4.223741 2.659403 2.615407 15 C 3.463557 3.393664 2.963264 3.165532 3.992497 16 H 4.499664 4.296899 3.816001 3.922459 4.860827 17 C 2.964693 3.849253 3.461859 2.840382 3.488972 18 H 3.817572 4.929647 4.497826 3.453886 4.118408 19 C 5.375418 4.078448 4.865425 2.317676 3.330754 20 C 4.865910 4.690869 5.374595 1.479526 2.227193 21 O 6.287096 4.680274 5.410652 3.493666 4.474406 22 O 5.410935 5.696651 6.285961 2.440378 2.824006 23 O 5.575228 4.959926 5.574212 2.321683 3.312504 11 12 13 14 15 11 C 0.000000 12 H 1.081666 0.000000 13 H 2.658293 2.615506 0.000000 14 H 3.724838 4.466552 4.880405 0.000000 15 C 2.840002 3.489305 2.140783 3.381082 0.000000 16 H 3.453563 4.118926 2.463715 4.264703 1.086667 17 C 3.166116 3.993233 3.381071 2.140939 1.403243 18 H 3.923170 4.861645 4.264604 2.463995 2.159779 19 C 1.479601 2.227240 2.997544 4.487992 2.990264 20 C 2.317757 3.330721 4.486300 2.999025 3.484334 21 O 2.440412 2.824033 3.108187 5.618027 3.564753 22 O 3.493783 4.474439 5.616142 3.109263 4.357545 23 O 2.321746 3.312509 4.048315 4.050278 3.269296 16 17 18 19 20 16 H 0.000000 17 C 2.159806 0.000000 18 H 2.482721 1.086664 0.000000 19 C 3.135360 3.485797 3.937852 0.000000 20 C 3.936080 2.990128 3.135277 2.283575 0.000000 21 O 3.409042 4.359583 4.771122 1.201721 3.418390 22 O 4.768628 3.563742 3.407785 3.418407 1.201732 23 O 3.363134 3.270174 3.364391 1.399967 1.399985 21 22 23 21 O 0.000000 22 O 4.484767 0.000000 23 O 2.275235 2.275239 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.397840 0.777788 0.580744 2 6 0 -1.311892 1.365346 -0.297322 3 6 0 -1.309643 -1.365635 -0.298350 4 6 0 -2.397236 -0.780450 0.579275 5 1 0 -2.323774 1.172974 1.599387 6 1 0 -3.357784 1.140686 0.190307 7 1 0 -2.324653 -1.177424 1.597322 8 1 0 -3.356263 -1.143437 0.186670 9 6 0 0.381696 0.696602 1.056211 10 1 0 0.004894 1.342460 1.837821 11 6 0 0.381958 -0.697135 1.055720 12 1 0 0.005769 -1.343381 1.837289 13 1 0 -1.156384 -2.440306 -0.233224 14 1 0 -1.159887 2.440097 -0.230713 15 6 0 -0.933543 -0.700971 -1.461234 16 1 0 -0.427341 -1.240013 -2.257498 17 6 0 -0.934694 0.702272 -1.460702 18 1 0 -0.429150 1.242707 -2.256436 19 6 0 1.509122 -1.141436 0.206416 20 6 0 1.508098 1.142139 0.206675 21 8 0 1.937849 -2.241805 -0.016103 22 8 0 1.935674 2.242961 -0.015877 23 8 0 2.070029 0.000659 -0.377459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241126 0.8476957 0.6466790 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3678076282 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= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\TS New\Part3 Endo TS 631 new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001082 0.000047 0.000351 Ang= 0.13 deg. 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) = -612.683396560 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007989 0.000035389 -0.000029526 2 6 0.000012869 -0.000043100 0.000036395 3 6 -0.000040587 -0.000066274 -0.000044870 4 6 0.000030170 0.000015855 -0.000000025 5 1 0.000002404 -0.000014476 -0.000003397 6 1 0.000020489 0.000003697 0.000014159 7 1 0.000010883 0.000016895 0.000001781 8 1 0.000011442 0.000000985 0.000000386 9 6 -0.000014834 -0.000009238 0.000229799 10 1 -0.000003616 0.000024499 -0.000012589 11 6 -0.000019602 0.000003238 -0.000168430 12 1 -0.000003966 0.000011834 -0.000012801 13 1 0.000027246 0.000004937 0.000002655 14 1 -0.000003620 0.000015590 0.000002155 15 6 -0.000023220 0.000011088 0.000140869 16 1 -0.000004405 -0.000000792 0.000008004 17 6 0.000007717 0.000015535 -0.000160008 18 1 -0.000008415 -0.000014336 0.000001002 19 6 0.000059028 -0.000001881 -0.000004665 20 6 0.000076560 -0.000003105 0.000014459 21 8 -0.000025261 -0.000009520 -0.000002931 22 8 -0.000022874 -0.000001171 0.000001033 23 8 -0.000080419 0.000004351 -0.000013456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229799 RMS 0.000048818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153615 RMS 0.000018923 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 --- -0.02972 0.00128 0.00286 0.00779 0.00911 Eigenvalues --- 0.01362 0.01411 0.01563 0.01601 0.01800 Eigenvalues --- 0.02045 0.02335 0.02494 0.02592 0.02693 Eigenvalues --- 0.03300 0.03707 0.04061 0.04122 0.04336 Eigenvalues --- 0.04410 0.04509 0.04684 0.04940 0.06111 Eigenvalues --- 0.07048 0.07158 0.07710 0.08150 0.08836 Eigenvalues --- 0.09149 0.09887 0.10644 0.11362 0.12328 Eigenvalues --- 0.14169 0.14773 0.17976 0.18732 0.23000 Eigenvalues --- 0.26650 0.27387 0.28349 0.28449 0.30098 Eigenvalues --- 0.31906 0.32836 0.33231 0.33441 0.33651 Eigenvalues --- 0.33892 0.33907 0.34658 0.35029 0.35208 Eigenvalues --- 0.35925 0.36180 0.36377 0.43496 0.47856 Eigenvalues --- 0.59641 0.93819 0.94834 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D28 D29 1 -0.59321 -0.54013 -0.13682 -0.13541 -0.13196 D77 D69 D63 D3 D53 1 0.13161 -0.13139 0.13118 0.12832 0.12815 RFO step: Lambda0=2.188047051D-09 Lambda=-3.13877454D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048688 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86311 0.00000 0.00000 -0.00004 -0.00004 2.86307 R2 2.94465 0.00001 0.00000 0.00000 0.00000 2.94464 R3 2.06948 -0.00001 0.00000 -0.00002 -0.00002 2.06946 R4 2.07494 0.00000 0.00000 0.00002 0.00002 2.07496 R5 4.28743 0.00000 0.00000 -0.00017 -0.00017 4.28726 R6 2.05506 0.00000 0.00000 0.00001 0.00001 2.05506 R7 2.62896 0.00004 0.00000 0.00011 0.00011 2.62907 R8 2.86312 0.00000 0.00000 -0.00001 -0.00001 2.86311 R9 4.28510 0.00000 0.00000 0.00036 0.00036 4.28547 R10 2.05507 0.00000 0.00000 -0.00001 -0.00001 2.05506 R11 2.62905 0.00004 0.00000 0.00007 0.00007 2.62912 R12 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R13 2.07494 0.00000 0.00000 0.00001 0.00001 2.07495 R14 2.04408 -0.00001 0.00000 -0.00004 -0.00004 2.04404 R15 2.63378 0.00015 0.00000 0.00031 0.00031 2.63409 R16 2.79590 -0.00002 0.00000 -0.00008 -0.00008 2.79582 R17 2.04405 0.00000 0.00000 0.00002 0.00002 2.04408 R18 2.79604 -0.00003 0.00000 -0.00008 -0.00008 2.79597 R19 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R20 2.65174 -0.00010 0.00000 -0.00022 -0.00022 2.65152 R21 2.05350 0.00000 0.00000 0.00002 0.00002 2.05351 R22 2.27092 0.00000 0.00000 0.00002 0.00002 2.27094 R23 2.64555 0.00003 0.00000 0.00003 0.00003 2.64558 R24 2.27094 0.00000 0.00000 0.00000 0.00000 2.27095 R25 2.64559 0.00005 0.00000 0.00013 0.00013 2.64572 A1 1.96815 0.00000 0.00000 0.00009 0.00009 1.96823 A2 1.92907 0.00000 0.00000 0.00015 0.00015 1.92922 A3 1.86751 0.00000 0.00000 -0.00009 -0.00009 1.86742 A4 1.94090 0.00000 0.00000 -0.00003 -0.00003 1.94086 A5 1.90764 0.00000 0.00000 0.00006 0.00006 1.90770 A6 1.84483 -0.00001 0.00000 -0.00020 -0.00020 1.84463 A7 1.64584 0.00000 0.00000 0.00007 0.00007 1.64591 A8 2.03527 0.00002 0.00000 0.00021 0.00021 2.03548 A9 2.08765 -0.00002 0.00000 -0.00015 -0.00015 2.08749 A10 1.72179 -0.00002 0.00000 -0.00005 -0.00005 1.72175 A11 1.72745 0.00001 0.00000 0.00012 0.00012 1.72757 A12 2.07643 0.00001 0.00000 -0.00012 -0.00012 2.07631 A13 1.64661 -0.00001 0.00000 -0.00032 -0.00032 1.64628 A14 2.03550 0.00000 0.00000 -0.00013 -0.00013 2.03537 A15 2.08715 -0.00001 0.00000 0.00020 0.00020 2.08735 A16 1.72181 -0.00001 0.00000 -0.00020 -0.00020 1.72161 A17 1.72806 0.00000 0.00000 -0.00020 -0.00020 1.72786 A18 2.07610 0.00001 0.00000 0.00023 0.00023 2.07634 A19 1.96824 0.00000 0.00000 -0.00003 -0.00003 1.96821 A20 1.94083 0.00001 0.00000 0.00001 0.00001 1.94084 A21 1.90772 -0.00001 0.00000 -0.00004 -0.00004 1.90768 A22 1.92933 0.00000 0.00000 -0.00009 -0.00009 1.92924 A23 1.86729 0.00000 0.00000 0.00008 0.00008 1.86737 A24 1.84466 0.00000 0.00000 0.00008 0.00008 1.84474 A25 1.56586 0.00002 0.00000 0.00059 0.00059 1.56645 A26 1.86992 -0.00003 0.00000 -0.00024 -0.00024 1.86969 A27 1.70822 0.00002 0.00000 -0.00014 -0.00014 1.70807 A28 2.21106 0.00001 0.00000 -0.00015 -0.00015 2.21092 A29 2.09475 0.00000 0.00000 0.00010 0.00010 2.09486 A30 1.87632 -0.00001 0.00000 -0.00008 -0.00008 1.87624 A31 1.87012 0.00000 0.00000 0.00018 0.00018 1.87030 A32 1.56669 0.00000 0.00000 0.00003 0.00003 1.56672 A33 1.70824 0.00000 0.00000 -0.00007 -0.00007 1.70817 A34 2.21072 0.00001 0.00000 0.00003 0.00003 2.21075 A35 1.87615 -0.00001 0.00000 0.00000 0.00000 1.87615 A36 2.09473 0.00000 0.00000 -0.00011 -0.00011 2.09462 A37 2.09605 0.00001 0.00000 0.00007 0.00007 2.09611 A38 2.06828 0.00001 0.00000 -0.00003 -0.00003 2.06825 A39 2.09060 -0.00001 0.00000 -0.00007 -0.00007 2.09053 A40 2.06822 0.00003 0.00000 0.00014 0.00014 2.06837 A41 2.09608 -0.00001 0.00000 -0.00006 -0.00006 2.09602 A42 2.09056 -0.00001 0.00000 0.00002 0.00002 2.09058 A43 2.28237 0.00000 0.00000 0.00000 0.00000 2.28237 A44 1.87512 0.00001 0.00000 0.00000 0.00000 1.87512 A45 2.12567 -0.00001 0.00000 -0.00001 -0.00001 2.12566 A46 2.28242 0.00001 0.00000 0.00004 0.00004 2.28246 A47 1.87510 0.00000 0.00000 0.00001 0.00001 1.87511 A48 2.12563 -0.00001 0.00000 -0.00005 -0.00005 2.12558 A49 1.90745 0.00001 0.00000 -0.00004 -0.00004 1.90741 D1 -1.21128 -0.00002 0.00000 0.00033 0.00033 -1.21096 D2 -2.98997 -0.00001 0.00000 0.00030 0.00030 -2.98966 D3 0.58409 -0.00002 0.00000 0.00048 0.00048 0.58457 D4 0.97335 -0.00001 0.00000 0.00046 0.00046 0.97382 D5 -0.80533 0.00000 0.00000 0.00044 0.00044 -0.80489 D6 2.76873 0.00000 0.00000 0.00062 0.00062 2.76935 D7 2.97390 -0.00002 0.00000 0.00026 0.00026 2.97416 D8 1.19521 0.00000 0.00000 0.00024 0.00024 1.19545 D9 -1.51391 -0.00001 0.00000 0.00041 0.00041 -1.51350 D10 0.00140 -0.00001 0.00000 -0.00097 -0.00097 0.00043 D11 2.17995 0.00000 0.00000 -0.00110 -0.00110 2.17884 D12 -2.07323 0.00000 0.00000 -0.00102 -0.00102 -2.07426 D13 -2.17679 -0.00002 0.00000 -0.00121 -0.00121 -2.17800 D14 0.00176 -0.00001 0.00000 -0.00135 -0.00135 0.00041 D15 2.03176 -0.00001 0.00000 -0.00127 -0.00127 2.03050 D16 2.07619 -0.00001 0.00000 -0.00099 -0.00099 2.07520 D17 -2.02845 0.00000 0.00000 -0.00112 -0.00112 -2.02957 D18 0.00156 0.00000 0.00000 -0.00104 -0.00104 0.00051 D19 -1.11768 -0.00001 0.00000 0.00040 0.00040 -1.11728 D20 1.12652 0.00000 0.00000 0.00042 0.00042 1.12694 D21 3.06603 -0.00002 0.00000 0.00021 0.00021 3.06624 D22 0.93768 0.00000 0.00000 0.00063 0.00063 0.93831 D23 -3.10130 0.00001 0.00000 0.00064 0.00064 -3.10066 D24 -1.16180 0.00000 0.00000 0.00044 0.00044 -1.16136 D25 3.05538 0.00001 0.00000 0.00052 0.00052 3.05590 D26 -0.98360 0.00002 0.00000 0.00054 0.00054 -0.98306 D27 0.95590 0.00000 0.00000 0.00034 0.00034 0.95624 D28 -0.61783 0.00001 0.00000 0.00015 0.00015 -0.61768 D29 2.77768 0.00000 0.00000 -0.00030 -0.00030 2.77738 D30 1.13099 0.00001 0.00000 0.00026 0.00026 1.13125 D31 -1.75668 0.00000 0.00000 -0.00018 -0.00018 -1.75687 D32 2.96638 0.00000 0.00000 0.00024 0.00024 2.96663 D33 0.07871 -0.00001 0.00000 -0.00020 -0.00020 0.07851 D34 1.21020 0.00002 0.00000 0.00050 0.00050 1.21070 D35 -0.97461 0.00001 0.00000 0.00057 0.00057 -0.97404 D36 -2.97497 0.00001 0.00000 0.00049 0.00049 -2.97449 D37 2.98935 0.00000 0.00000 0.00008 0.00008 2.98942 D38 0.80454 -0.00001 0.00000 0.00015 0.00015 0.80469 D39 -1.19582 -0.00001 0.00000 0.00006 0.00006 -1.19576 D40 -0.58625 0.00002 0.00000 0.00088 0.00088 -0.58537 D41 -2.77106 0.00001 0.00000 0.00096 0.00096 -2.77010 D42 1.51177 0.00001 0.00000 0.00087 0.00087 1.51264 D43 -1.12722 -0.00001 0.00000 0.00037 0.00037 -1.12685 D44 1.11699 0.00000 0.00000 0.00046 0.00046 1.11745 D45 -3.06661 0.00000 0.00000 0.00034 0.00035 -3.06626 D46 3.10020 0.00000 0.00000 0.00060 0.00060 3.10080 D47 -0.93877 0.00001 0.00000 0.00069 0.00069 -0.93808 D48 1.16082 0.00001 0.00000 0.00058 0.00058 1.16139 D49 0.98267 -0.00001 0.00000 0.00047 0.00047 0.98314 D50 -3.05630 0.00000 0.00000 0.00056 0.00056 -3.05575 D51 -0.95671 0.00000 0.00000 0.00044 0.00044 -0.95627 D52 -2.77674 -0.00001 0.00000 -0.00041 -0.00041 -2.77715 D53 0.61849 -0.00001 0.00000 -0.00026 -0.00026 0.61824 D54 1.75648 0.00000 0.00000 0.00004 0.00004 1.75652 D55 -1.13147 0.00000 0.00000 0.00019 0.00019 -1.13128 D56 -0.07920 0.00000 0.00000 0.00032 0.00032 -0.07888 D57 -2.96715 0.00000 0.00000 0.00048 0.00048 -2.96667 D58 0.00052 0.00000 0.00000 -0.00054 -0.00054 -0.00002 D59 -1.79657 0.00000 0.00000 -0.00075 -0.00075 -1.79732 D60 1.82154 0.00000 0.00000 -0.00054 -0.00054 1.82099 D61 1.79650 0.00000 0.00000 -0.00002 -0.00002 1.79648 D62 -0.00059 0.00000 0.00000 -0.00023 -0.00023 -0.00082 D63 -2.66567 0.00000 0.00000 -0.00002 -0.00002 -2.66570 D64 -1.82045 0.00000 0.00000 -0.00026 -0.00026 -1.82070 D65 2.66564 0.00000 0.00000 -0.00046 -0.00046 2.66518 D66 0.00056 0.00000 0.00000 -0.00026 -0.00026 0.00031 D67 1.29489 0.00002 0.00000 0.00065 0.00065 1.29554 D68 -1.83850 0.00004 0.00000 0.00088 0.00088 -1.83761 D69 -0.35012 -0.00002 0.00000 0.00003 0.00003 -0.35009 D70 2.79968 0.00001 0.00000 0.00026 0.00026 2.79994 D71 -3.05399 -0.00001 0.00000 0.00032 0.00032 -3.05367 D72 0.09580 0.00001 0.00000 0.00055 0.00055 0.09636 D73 -1.29561 0.00001 0.00000 0.00037 0.00037 -1.29524 D74 1.83774 -0.00001 0.00000 0.00004 0.00004 1.83778 D75 3.05309 0.00001 0.00000 0.00020 0.00020 3.05329 D76 -0.09674 0.00000 0.00000 -0.00013 -0.00013 -0.09687 D77 0.35038 0.00001 0.00000 0.00035 0.00035 0.35073 D78 -2.79945 -0.00001 0.00000 0.00002 0.00002 -2.79943 D79 -0.00001 0.00000 0.00000 -0.00021 -0.00021 -0.00022 D80 2.88849 0.00001 0.00000 0.00022 0.00022 2.88871 D81 -2.88877 0.00000 0.00000 -0.00008 -0.00008 -2.88885 D82 -0.00027 0.00001 0.00000 0.00035 0.00035 0.00008 D83 0.15927 0.00001 0.00000 0.00048 0.00048 0.15976 D84 -2.98966 0.00000 0.00000 0.00019 0.00019 -2.98947 D85 -0.15893 -0.00001 0.00000 -0.00064 -0.00064 -0.15957 D86 2.98998 0.00001 0.00000 -0.00044 -0.00044 2.98954 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002087 0.001800 NO RMS Displacement 0.000487 0.001200 YES Predicted change in Energy=-1.558469D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599718 -2.407117 0.779209 2 6 0 -0.301991 -1.340074 1.365541 3 6 0 -0.301243 -1.339626 -1.365510 4 6 0 0.599897 -2.407095 -0.779028 5 1 0 1.616147 -2.311353 1.175406 6 1 0 0.229535 -3.375057 1.142119 7 1 0 1.616471 -2.311738 -1.174963 8 1 0 0.229298 -3.374836 -1.142033 9 6 0 1.015101 0.382000 0.697090 10 1 0 1.804677 0.022710 1.343205 11 6 0 1.015056 0.381705 -0.696810 12 1 0 1.804997 0.022741 -1.342696 13 1 0 -0.238395 -1.185453 -2.440180 14 1 0 -0.239688 -1.186001 2.440258 15 6 0 -1.472512 -0.988498 -0.701828 16 1 0 -2.279281 -0.500063 -1.241649 17 6 0 -1.472806 -0.988612 0.701297 18 1 0 -2.279818 -0.500342 1.240909 19 6 0 0.141296 1.489681 -1.141821 20 6 0 0.141098 1.489809 1.141789 21 8 0 -0.090397 1.912856 -2.242454 22 8 0 -0.090928 1.913153 2.242291 23 8 0 -0.455307 2.037936 -0.000141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515073 0.000000 3 C 2.559509 2.731052 0.000000 4 C 1.558237 2.559514 1.515092 0.000000 5 H 1.095113 2.158423 3.328197 2.204937 0.000000 6 H 1.098020 2.115087 3.273058 2.182871 1.747933 7 H 2.204920 3.328481 2.158457 1.095117 2.350369 8 H 2.182856 3.272683 2.115064 1.098016 2.902563 9 C 2.821075 2.268722 2.991835 3.182824 2.800749 10 H 2.770213 2.509129 3.691612 3.443736 2.347669 11 C 3.182557 2.992061 2.267771 2.820731 3.334527 12 H 3.443746 3.692047 2.508547 2.770214 3.438676 13 H 3.543919 3.809392 1.087490 2.225886 4.216568 14 H 2.225941 1.087491 3.809365 3.543978 2.512049 15 C 2.915490 2.401612 1.391272 2.512619 3.848866 16 H 4.001169 3.378274 2.152404 3.484315 4.929228 17 C 2.512685 1.391243 2.401555 2.915400 3.393532 18 H 3.484349 2.152321 3.378251 4.001076 4.296812 19 C 4.368700 3.806689 2.872430 3.940405 4.689626 20 C 3.940537 2.873087 3.806300 4.368740 4.077467 21 O 5.316849 4.862506 3.375223 4.613036 5.695438 22 O 4.613278 3.375904 4.862205 5.316968 4.679615 23 O 4.634540 3.646854 3.646353 4.634481 4.958745 6 7 8 9 10 6 H 0.000000 7 H 2.902259 0.000000 8 H 2.284152 1.748002 0.000000 9 C 3.864020 3.335034 4.256017 0.000000 10 H 3.750511 3.438930 4.494613 1.081658 0.000000 11 C 4.255816 2.800887 3.863579 1.393900 2.216764 12 H 4.494598 2.348077 3.750549 2.216693 2.685901 13 H 4.224475 2.511936 2.587918 3.724329 4.466297 14 H 2.587915 4.216922 4.224187 2.659278 2.616091 15 C 3.463057 3.393617 2.963873 3.165984 3.993077 16 H 4.499122 4.296917 3.816702 3.922970 4.861427 17 C 2.964357 3.848981 3.462527 2.840471 3.489515 18 H 3.817145 4.929368 4.498532 3.454093 4.119119 19 C 5.374927 4.077748 4.865313 2.317776 3.330795 20 C 4.865670 4.689971 5.374792 1.479486 2.227205 21 O 6.286471 4.679758 5.410436 3.493790 4.474473 22 O 5.410938 5.695835 6.286416 2.440363 2.824083 23 O 5.574429 4.959046 5.574110 2.321713 3.312588 11 12 13 14 15 11 C 0.000000 12 H 1.081679 0.000000 13 H 2.658282 2.615273 0.000000 14 H 3.724686 4.466826 4.880439 0.000000 15 C 2.839978 3.489323 2.140959 3.381060 0.000000 16 H 3.453552 4.118842 2.464031 4.264610 1.086671 17 C 3.165743 3.993085 3.381035 2.140918 1.403125 18 H 3.922876 4.861516 4.264646 2.463879 2.159691 19 C 1.479561 2.227143 2.997706 4.487284 2.989873 20 C 2.317789 3.330693 4.486819 2.998496 3.484919 21 O 2.440382 2.823937 3.108137 5.617206 3.563935 22 O 3.493830 4.474407 5.616818 3.109032 4.358462 23 O 2.321727 3.312467 4.048589 4.049174 3.269001 16 17 18 19 20 16 H 0.000000 17 C 2.159658 0.000000 18 H 2.482559 1.086672 0.000000 19 C 3.135002 3.484874 3.936926 0.000000 20 C 3.936826 2.990199 3.135500 2.283610 0.000000 21 O 3.408079 4.358353 4.769792 1.201729 3.418430 22 O 4.769732 3.564336 3.408660 3.418402 1.201732 23 O 3.362983 3.269145 3.363317 1.399983 1.400052 21 22 23 21 O 0.000000 22 O 4.484745 0.000000 23 O 2.275252 2.275268 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.397466 0.779077 0.579986 2 6 0 -1.310991 1.365564 -0.298109 3 6 0 -1.310467 -1.365488 -0.297717 4 6 0 -2.397394 -0.779160 0.579957 5 1 0 -2.323950 1.175141 1.598319 6 1 0 -3.357097 1.142007 0.188787 7 1 0 -2.324263 -1.175228 1.598320 8 1 0 -3.356793 -1.142145 0.188250 9 6 0 0.381911 0.696988 1.056212 10 1 0 0.005429 1.342986 1.837834 11 6 0 0.381664 -0.696912 1.055975 12 1 0 0.005543 -1.342915 1.837796 13 1 0 -1.157668 -2.440162 -0.231658 14 1 0 -1.158353 2.440277 -0.232310 15 6 0 -0.933849 -0.701637 -1.460944 16 1 0 -0.427881 -1.241336 -2.256918 17 6 0 -0.934003 0.701487 -1.461053 18 1 0 -0.428232 1.241223 -2.257129 19 6 0 1.508485 -1.141771 0.206578 20 6 0 1.508540 1.141839 0.206688 21 8 0 1.936660 -2.242360 -0.015959 22 8 0 1.936817 2.242385 -0.015883 23 8 0 2.069609 0.000006 -0.377749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240607 0.8477661 0.6467306 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3748207328 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= 215 RedAO= T EigKep= 8.24D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\TS New\Part3 Endo TS 631 new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000182 0.000007 0.000196 Ang= 0.03 deg. 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) = -612.683396728 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006650 0.000002791 -0.000002483 2 6 -0.000007559 -0.000005613 0.000005547 3 6 0.000001939 -0.000017607 -0.000018784 4 6 0.000003407 0.000007507 0.000014080 5 1 0.000008362 0.000006991 -0.000001308 6 1 0.000010460 0.000001796 0.000000604 7 1 0.000004667 0.000005375 0.000001062 8 1 0.000017021 0.000001426 -0.000003428 9 6 -0.000034692 -0.000021686 0.000068120 10 1 -0.000001463 0.000012963 0.000004528 11 6 0.000004206 0.000020659 -0.000086758 12 1 -0.000008340 0.000003494 0.000001298 13 1 -0.000000806 0.000003355 -0.000000957 14 1 0.000008878 0.000002793 -0.000001664 15 6 0.000008979 0.000009189 0.000062582 16 1 0.000001978 -0.000009466 -0.000002352 17 6 0.000002167 -0.000015388 -0.000043239 18 1 -0.000000462 -0.000006739 -0.000004565 19 6 0.000018976 -0.000010373 0.000000914 20 6 0.000019919 0.000003760 0.000007560 21 8 -0.000015066 -0.000000687 -0.000000335 22 8 -0.000013531 -0.000004316 -0.000002111 23 8 -0.000035689 0.000009777 0.000001688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086758 RMS 0.000019210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059420 RMS 0.000007114 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 --- -0.02953 0.00104 0.00321 0.00772 0.00907 Eigenvalues --- 0.01376 0.01421 0.01560 0.01599 0.01862 Eigenvalues --- 0.02078 0.02337 0.02439 0.02588 0.02658 Eigenvalues --- 0.03300 0.03709 0.04063 0.04121 0.04341 Eigenvalues --- 0.04351 0.04478 0.04725 0.04932 0.06111 Eigenvalues --- 0.07054 0.07148 0.07711 0.08147 0.08837 Eigenvalues --- 0.09145 0.09897 0.10642 0.11360 0.12327 Eigenvalues --- 0.14171 0.14780 0.17979 0.18729 0.22996 Eigenvalues --- 0.26640 0.27387 0.28296 0.28448 0.30089 Eigenvalues --- 0.31905 0.32836 0.33231 0.33430 0.33652 Eigenvalues --- 0.33890 0.33907 0.34655 0.35029 0.35205 Eigenvalues --- 0.35924 0.36172 0.36377 0.43495 0.47570 Eigenvalues --- 0.59600 0.93819 0.94833 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D77 D28 1 -0.59357 -0.54126 -0.14275 0.13683 -0.13322 D29 D3 D69 D63 D53 1 -0.13288 0.13223 -0.12982 0.12955 0.12632 RFO step: Lambda0=4.250425678D-09 Lambda=-7.46773095D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044891 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86307 0.00000 0.00000 0.00002 0.00002 2.86309 R2 2.94464 0.00000 0.00000 -0.00001 -0.00001 2.94463 R3 2.06946 0.00000 0.00000 0.00001 0.00001 2.06947 R4 2.07496 0.00000 0.00000 0.00000 0.00000 2.07496 R5 4.28726 -0.00001 0.00000 -0.00047 -0.00047 4.28680 R6 2.05506 0.00000 0.00000 -0.00001 -0.00001 2.05505 R7 2.62907 0.00000 0.00000 -0.00006 -0.00006 2.62900 R8 2.86311 0.00000 0.00000 -0.00003 -0.00003 2.86308 R9 4.28547 0.00000 0.00000 0.00107 0.00107 4.28654 R10 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R11 2.62912 0.00001 0.00000 -0.00005 -0.00005 2.62908 R12 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R13 2.07495 0.00000 0.00000 0.00000 0.00000 2.07495 R14 2.04404 0.00000 0.00000 0.00002 0.00002 2.04406 R15 2.63409 0.00006 0.00000 0.00009 0.00009 2.63418 R16 2.79582 -0.00001 0.00000 0.00001 0.00001 2.79584 R17 2.04408 0.00000 0.00000 -0.00003 -0.00003 2.04404 R18 2.79597 -0.00001 0.00000 -0.00009 -0.00009 2.79587 R19 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R20 2.65152 -0.00004 0.00000 -0.00007 -0.00007 2.65145 R21 2.05351 0.00000 0.00000 -0.00001 -0.00001 2.05350 R22 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R23 2.64558 0.00002 0.00000 0.00013 0.00013 2.64571 R24 2.27095 0.00000 0.00000 0.00000 0.00000 2.27094 R25 2.64572 0.00001 0.00000 0.00000 0.00000 2.64572 A1 1.96823 0.00000 0.00000 0.00005 0.00005 1.96828 A2 1.92922 0.00000 0.00000 0.00004 0.00004 1.92926 A3 1.86742 0.00000 0.00000 -0.00007 -0.00007 1.86735 A4 1.94086 0.00000 0.00000 -0.00007 -0.00007 1.94079 A5 1.90770 0.00000 0.00000 0.00003 0.00003 1.90773 A6 1.84463 0.00000 0.00000 0.00003 0.00003 1.84466 A7 1.64591 0.00000 0.00000 0.00013 0.00013 1.64604 A8 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 A9 2.08749 0.00000 0.00000 -0.00010 -0.00010 2.08739 A10 1.72175 -0.00001 0.00000 -0.00019 -0.00019 1.72155 A11 1.72757 0.00000 0.00000 0.00005 0.00005 1.72762 A12 2.07631 0.00000 0.00000 0.00010 0.00010 2.07642 A13 1.64628 0.00000 0.00000 -0.00035 -0.00035 1.64594 A14 2.03537 0.00001 0.00000 0.00011 0.00011 2.03548 A15 2.08735 -0.00001 0.00000 0.00021 0.00021 2.08755 A16 1.72161 -0.00001 0.00000 0.00005 0.00005 1.72165 A17 1.72786 0.00000 0.00000 -0.00033 -0.00033 1.72754 A18 2.07634 0.00000 0.00000 -0.00004 -0.00004 2.07630 A19 1.96821 0.00000 0.00000 0.00003 0.00003 1.96824 A20 1.94084 0.00000 0.00000 0.00000 0.00000 1.94084 A21 1.90768 0.00000 0.00000 0.00003 0.00003 1.90771 A22 1.92924 0.00000 0.00000 -0.00009 -0.00009 1.92915 A23 1.86737 0.00000 0.00000 0.00012 0.00012 1.86749 A24 1.84474 0.00000 0.00000 -0.00009 -0.00009 1.84465 A25 1.56645 0.00000 0.00000 -0.00005 -0.00005 1.56639 A26 1.86969 0.00000 0.00000 0.00034 0.00034 1.87003 A27 1.70807 0.00001 0.00000 0.00005 0.00005 1.70812 A28 2.21092 0.00000 0.00000 0.00002 0.00002 2.21094 A29 2.09486 0.00000 0.00000 -0.00015 -0.00015 2.09471 A30 1.87624 0.00000 0.00000 -0.00004 -0.00004 1.87620 A31 1.87030 -0.00001 0.00000 -0.00036 -0.00036 1.86994 A32 1.56672 0.00000 0.00000 -0.00025 -0.00025 1.56647 A33 1.70817 0.00001 0.00000 0.00033 0.00033 1.70850 A34 2.21075 0.00001 0.00000 0.00002 0.00002 2.21077 A35 1.87615 -0.00001 0.00000 0.00002 0.00002 1.87618 A36 2.09462 0.00000 0.00000 0.00012 0.00012 2.09474 A37 2.09611 -0.00001 0.00000 -0.00015 -0.00015 2.09596 A38 2.06825 0.00001 0.00000 0.00016 0.00016 2.06841 A39 2.09053 0.00000 0.00000 0.00002 0.00002 2.09055 A40 2.06837 0.00000 0.00000 -0.00003 -0.00003 2.06833 A41 2.09602 0.00000 0.00000 0.00007 0.00007 2.09608 A42 2.09058 -0.00001 0.00000 -0.00007 -0.00007 2.09051 A43 2.28237 0.00000 0.00000 0.00004 0.00004 2.28241 A44 1.87512 0.00001 0.00000 0.00002 0.00002 1.87515 A45 2.12566 -0.00001 0.00000 -0.00006 -0.00006 2.12560 A46 2.28246 0.00000 0.00000 -0.00005 -0.00005 2.28241 A47 1.87511 0.00000 0.00000 0.00003 0.00003 1.87514 A48 2.12558 0.00000 0.00000 0.00002 0.00002 2.12560 A49 1.90741 0.00000 0.00000 -0.00004 -0.00004 1.90736 D1 -1.21096 -0.00001 0.00000 0.00060 0.00060 -1.21036 D2 -2.98966 0.00000 0.00000 0.00075 0.00075 -2.98892 D3 0.58457 -0.00001 0.00000 0.00070 0.00070 0.58528 D4 0.97382 0.00000 0.00000 0.00057 0.00057 0.97438 D5 -0.80489 0.00000 0.00000 0.00072 0.00072 -0.80417 D6 2.76935 0.00000 0.00000 0.00067 0.00067 2.77002 D7 2.97416 0.00000 0.00000 0.00058 0.00058 2.97474 D8 1.19545 0.00000 0.00000 0.00073 0.00073 1.19618 D9 -1.51350 0.00000 0.00000 0.00069 0.00069 -1.51281 D10 0.00043 0.00000 0.00000 -0.00117 -0.00117 -0.00075 D11 2.17884 0.00000 0.00000 -0.00127 -0.00127 2.17757 D12 -2.07426 0.00000 0.00000 -0.00136 -0.00136 -2.07562 D13 -2.17800 0.00000 0.00000 -0.00121 -0.00121 -2.17921 D14 0.00041 0.00000 0.00000 -0.00131 -0.00131 -0.00089 D15 2.03050 0.00000 0.00000 -0.00140 -0.00140 2.02910 D16 2.07520 0.00000 0.00000 -0.00121 -0.00121 2.07398 D17 -2.02957 0.00000 0.00000 -0.00131 -0.00131 -2.03088 D18 0.00051 0.00000 0.00000 -0.00141 -0.00141 -0.00089 D19 -1.11728 0.00000 0.00000 0.00019 0.00019 -1.11709 D20 1.12694 0.00000 0.00000 0.00027 0.00027 1.12721 D21 3.06624 0.00000 0.00000 0.00034 0.00034 3.06659 D22 0.93831 0.00000 0.00000 0.00018 0.00018 0.93849 D23 -3.10066 0.00000 0.00000 0.00027 0.00027 -3.10039 D24 -1.16136 0.00000 0.00000 0.00034 0.00034 -1.16102 D25 3.05590 0.00000 0.00000 0.00025 0.00025 3.05616 D26 -0.98306 0.00001 0.00000 0.00034 0.00034 -0.98272 D27 0.95624 0.00000 0.00000 0.00041 0.00041 0.95665 D28 -0.61768 0.00000 0.00000 -0.00010 -0.00010 -0.61779 D29 2.77738 0.00000 0.00000 0.00005 0.00005 2.77743 D30 1.13125 0.00000 0.00000 0.00005 0.00005 1.13130 D31 -1.75687 0.00000 0.00000 0.00020 0.00020 -1.75667 D32 2.96663 0.00000 0.00000 -0.00012 -0.00012 2.96651 D33 0.07851 0.00000 0.00000 0.00003 0.00003 0.07854 D34 1.21070 0.00001 0.00000 0.00071 0.00071 1.21140 D35 -0.97404 0.00000 0.00000 0.00076 0.00076 -0.97328 D36 -2.97449 0.00001 0.00000 0.00084 0.00084 -2.97364 D37 2.98942 0.00000 0.00000 0.00060 0.00060 2.99002 D38 0.80469 0.00000 0.00000 0.00065 0.00065 0.80534 D39 -1.19576 0.00000 0.00000 0.00073 0.00073 -1.19503 D40 -0.58537 0.00001 0.00000 0.00126 0.00126 -0.58411 D41 -2.77010 0.00000 0.00000 0.00131 0.00131 -2.76879 D42 1.51264 0.00001 0.00000 0.00139 0.00139 1.51403 D43 -1.12685 0.00000 0.00000 0.00026 0.00026 -1.12659 D44 1.11745 0.00000 0.00000 0.00010 0.00010 1.11755 D45 -3.06626 0.00001 0.00000 0.00021 0.00021 -3.06605 D46 3.10080 -0.00001 0.00000 0.00022 0.00022 3.10102 D47 -0.93808 0.00000 0.00000 0.00005 0.00005 -0.93803 D48 1.16139 0.00000 0.00000 0.00016 0.00016 1.16155 D49 0.98314 -0.00001 0.00000 0.00034 0.00034 0.98347 D50 -3.05575 0.00000 0.00000 0.00017 0.00017 -3.05557 D51 -0.95627 0.00000 0.00000 0.00028 0.00028 -0.95599 D52 -2.77715 0.00000 0.00000 -0.00052 -0.00052 -2.77767 D53 0.61824 -0.00001 0.00000 -0.00067 -0.00067 0.61757 D54 1.75652 0.00000 0.00000 0.00004 0.00004 1.75656 D55 -1.13128 -0.00001 0.00000 -0.00011 -0.00011 -1.13139 D56 -0.07888 0.00000 0.00000 0.00020 0.00020 -0.07868 D57 -2.96667 0.00000 0.00000 0.00005 0.00005 -2.96663 D58 -0.00002 0.00000 0.00000 -0.00042 -0.00042 -0.00044 D59 -1.79732 0.00000 0.00000 0.00021 0.00021 -1.79711 D60 1.82099 0.00000 0.00000 -0.00019 -0.00019 1.82080 D61 1.79648 0.00000 0.00000 -0.00019 -0.00019 1.79628 D62 -0.00082 0.00000 0.00000 0.00043 0.00043 -0.00039 D63 -2.66570 0.00000 0.00000 0.00003 0.00003 -2.66566 D64 -1.82070 -0.00001 0.00000 -0.00060 -0.00060 -1.82131 D65 2.66518 0.00000 0.00000 0.00002 0.00002 2.66521 D66 0.00031 0.00000 0.00000 -0.00037 -0.00037 -0.00006 D67 1.29554 0.00000 0.00000 -0.00020 -0.00020 1.29534 D68 -1.83761 0.00000 0.00000 -0.00005 -0.00005 -1.83766 D69 -0.35009 0.00000 0.00000 -0.00014 -0.00014 -0.35023 D70 2.79994 0.00000 0.00000 0.00001 0.00001 2.79995 D71 -3.05367 0.00000 0.00000 0.00018 0.00018 -3.05350 D72 0.09636 0.00000 0.00000 0.00033 0.00033 0.09669 D73 -1.29524 0.00000 0.00000 0.00008 0.00008 -1.29516 D74 1.83778 -0.00001 0.00000 0.00003 0.00003 1.83781 D75 3.05329 0.00001 0.00000 0.00034 0.00034 3.05363 D76 -0.09687 0.00000 0.00000 0.00029 0.00029 -0.09658 D77 0.35073 0.00000 0.00000 0.00001 0.00001 0.35073 D78 -2.79943 0.00000 0.00000 -0.00004 -0.00004 -2.79948 D79 -0.00022 0.00000 0.00000 0.00011 0.00011 -0.00011 D80 2.88871 0.00000 0.00000 -0.00002 -0.00002 2.88869 D81 -2.88885 0.00000 0.00000 -0.00001 -0.00001 -2.88886 D82 0.00008 0.00000 0.00000 -0.00014 -0.00014 -0.00007 D83 0.15976 0.00000 0.00000 -0.00008 -0.00008 0.15968 D84 -2.98947 0.00000 0.00000 -0.00013 -0.00013 -2.98960 D85 -0.15957 0.00000 0.00000 -0.00014 -0.00014 -0.15971 D86 2.98954 0.00000 0.00000 -0.00001 -0.00001 2.98953 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002596 0.001800 NO RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-3.521440D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599413 -2.407240 0.779340 2 6 0 -0.302054 -1.339898 1.365520 3 6 0 -0.301454 -1.340156 -1.365627 4 6 0 0.600219 -2.407013 -0.778891 5 1 0 1.615760 -2.312002 1.175884 6 1 0 0.228628 -3.375043 1.142002 7 1 0 1.616871 -2.310751 -1.174405 8 1 0 0.230672 -3.375039 -1.142202 9 6 0 1.015032 0.381781 0.696875 10 1 0 1.804647 0.022333 1.342875 11 6 0 1.014930 0.381914 -0.697075 12 1 0 1.804683 0.022857 -1.343108 13 1 0 -0.238768 -1.186127 -2.440327 14 1 0 -0.239565 -1.185537 2.440181 15 6 0 -1.472541 -0.988714 -0.701840 16 1 0 -2.279273 -0.500367 -1.241796 17 6 0 -1.472839 -0.988513 0.701250 18 1 0 -2.279784 -0.499950 1.240686 19 6 0 0.141171 1.489968 -1.141729 20 6 0 0.141428 1.489783 1.141901 21 8 0 -0.090823 1.913293 -2.242243 22 8 0 -0.090268 1.912968 2.242532 23 8 0 -0.455161 2.038182 0.000196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515081 0.000000 3 C 2.559514 2.731147 0.000000 4 C 1.558231 2.559556 1.515077 0.000000 5 H 1.095116 2.158462 3.328584 2.204880 0.000000 6 H 1.098020 2.115041 3.272607 2.182886 1.747953 7 H 2.204914 3.328069 2.158377 1.095116 2.350289 8 H 2.182871 3.273265 2.115142 1.098014 2.902075 9 C 2.821024 2.268475 2.992008 3.182346 2.801212 10 H 2.770016 2.508860 3.691615 3.443002 2.347911 11 C 3.183054 2.992220 2.268337 2.820778 3.335589 12 H 3.444246 3.692169 2.508809 2.770080 3.439851 13 H 3.543998 3.809478 1.087490 2.225945 4.217091 14 H 2.225946 1.087488 3.809450 3.543962 2.511891 15 C 2.915322 2.401529 1.391247 2.512736 3.848966 16 H 4.000998 3.378210 2.152289 3.484401 4.929349 17 C 2.512591 1.391209 2.401619 2.915566 3.393574 18 H 3.484304 2.152327 3.378255 4.001250 4.296859 19 C 4.369065 3.806690 2.873264 3.940665 4.690493 20 C 3.940558 2.872939 3.806888 4.368632 4.077791 21 O 5.317273 4.862491 3.376055 4.613456 5.696414 22 O 4.613111 3.375670 4.862739 5.316766 4.679598 23 O 4.634757 3.646776 3.647227 4.634712 4.959340 6 7 8 9 10 6 H 0.000000 7 H 2.902701 0.000000 8 H 2.284204 1.747940 0.000000 9 C 3.863974 3.333710 4.255716 0.000000 10 H 3.750514 3.437330 4.493901 1.081671 0.000000 11 C 4.256195 2.800111 3.863663 1.393950 2.216833 12 H 4.495047 2.347223 3.750143 2.216733 2.685983 13 H 4.224085 2.512118 2.587825 3.724565 4.466379 14 H 2.588129 4.216359 4.224749 2.658875 2.615690 15 C 3.462411 3.393459 2.964692 3.165861 3.992873 16 H 4.498424 4.296739 3.817523 3.922891 4.861291 17 C 2.963912 3.848726 3.463490 2.840286 3.489328 18 H 3.816809 4.929055 4.499631 3.453837 4.118956 19 C 5.375073 4.077281 4.865830 2.317796 3.330820 20 C 4.865608 4.688951 5.375089 1.479493 2.227128 21 O 6.286625 4.679641 5.411091 3.493831 4.474551 22 O 5.410724 5.694697 6.286688 2.440344 2.823931 23 O 5.574432 4.958449 5.574800 2.321743 3.312577 11 12 13 14 15 11 C 0.000000 12 H 1.081662 0.000000 13 H 2.658842 2.615574 0.000000 14 H 3.724652 4.466815 4.880508 0.000000 15 C 2.840097 3.489226 2.140912 3.381015 0.000000 16 H 3.453536 4.118584 2.463819 4.264601 1.086670 17 C 3.165813 3.993046 3.381048 2.140950 1.403089 18 H 3.922721 4.861295 4.264557 2.464004 2.159615 19 C 1.479512 2.227160 2.998699 4.487022 2.990223 20 C 2.317803 3.330700 4.487472 2.998004 3.485287 21 O 2.440359 2.824028 3.109265 5.616936 3.564215 22 O 3.493834 4.474391 5.617438 3.108391 4.358872 23 O 2.321761 3.312536 4.049586 4.048750 3.269559 16 17 18 19 20 16 H 0.000000 17 C 2.159641 0.000000 18 H 2.482482 1.086668 0.000000 19 C 3.135283 3.484891 3.936585 0.000000 20 C 3.937322 2.990315 3.135453 2.283630 0.000000 21 O 3.408220 4.358279 4.769285 1.201730 3.418440 22 O 4.770374 3.564499 3.408790 3.418437 1.201731 23 O 3.363653 3.269255 3.363061 1.400051 1.400053 21 22 23 21 O 0.000000 22 O 4.484774 0.000000 23 O 2.275274 2.275279 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.397561 0.779316 0.579637 2 6 0 -1.310826 1.365461 -0.298379 3 6 0 -1.311056 -1.365686 -0.297624 4 6 0 -2.397328 -0.778914 0.580539 5 1 0 -2.324512 1.175922 1.597795 6 1 0 -3.357055 1.141941 0.187816 7 1 0 -2.323250 -1.174367 1.599071 8 1 0 -3.357061 -1.142262 0.189994 9 6 0 0.381736 0.696921 1.055973 10 1 0 0.005147 1.342962 1.837525 11 6 0 0.381892 -0.697028 1.055956 12 1 0 0.005710 -1.343021 1.837731 13 1 0 -1.158414 -2.440380 -0.231531 14 1 0 -1.157881 2.440129 -0.232601 15 6 0 -0.934173 -0.701961 -1.460808 16 1 0 -0.428344 -1.241956 -2.256669 17 6 0 -0.933987 0.701128 -1.461184 18 1 0 -0.427953 1.240525 -2.257317 19 6 0 1.508741 -1.141716 0.206591 20 6 0 1.508516 1.141915 0.206710 21 8 0 1.937040 -2.242236 -0.016053 22 8 0 1.936636 2.242538 -0.015768 23 8 0 2.069810 0.000184 -0.377713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240516 0.8476900 0.6466786 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3593263672 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= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\TS New\Part3 Endo TS 631 new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000053 -0.000013 -0.000012 Ang= 0.01 deg. 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) = -612.683396775 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011065 0.000004461 0.000000899 2 6 0.000015136 -0.000014202 0.000007178 3 6 -0.000012866 0.000003412 0.000003945 4 6 0.000002435 0.000004623 0.000001205 5 1 0.000004583 0.000009054 0.000001481 6 1 0.000011888 0.000000120 -0.000001744 7 1 0.000007472 -0.000000667 0.000000809 8 1 0.000007588 0.000001478 -0.000001757 9 6 0.000000501 0.000011220 0.000019790 10 1 -0.000001290 0.000010856 -0.000007904 11 6 0.000012969 0.000009707 0.000001823 12 1 -0.000006864 0.000002826 -0.000008779 13 1 0.000007120 -0.000001591 0.000000202 14 1 -0.000001540 -0.000002916 0.000001044 15 6 0.000004634 -0.000015388 -0.000006658 16 1 -0.000003591 -0.000009308 0.000002914 17 6 -0.000006178 0.000004284 -0.000016501 18 1 -0.000000784 -0.000007063 0.000002591 19 6 -0.000013408 0.000000937 0.000008481 20 6 -0.000010945 -0.000004882 -0.000006021 21 8 -0.000007526 -0.000001562 0.000000603 22 8 -0.000010480 0.000001548 0.000001302 23 8 -0.000009917 -0.000006950 -0.000004903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019790 RMS 0.000007568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013635 RMS 0.000002577 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 --- -0.02973 0.00168 0.00293 0.00784 0.00894 Eigenvalues --- 0.01399 0.01419 0.01569 0.01597 0.01849 Eigenvalues --- 0.02098 0.02333 0.02448 0.02573 0.02656 Eigenvalues --- 0.03300 0.03708 0.04059 0.04118 0.04328 Eigenvalues --- 0.04351 0.04476 0.04733 0.04931 0.06113 Eigenvalues --- 0.07059 0.07145 0.07711 0.08149 0.08838 Eigenvalues --- 0.09144 0.09901 0.10642 0.11364 0.12327 Eigenvalues --- 0.14171 0.14781 0.17980 0.18729 0.22994 Eigenvalues --- 0.26638 0.27387 0.28272 0.28448 0.30082 Eigenvalues --- 0.31908 0.32836 0.33231 0.33428 0.33652 Eigenvalues --- 0.33889 0.33907 0.34654 0.35029 0.35205 Eigenvalues --- 0.35923 0.36169 0.36377 0.43495 0.47421 Eigenvalues --- 0.59576 0.93819 0.94833 Eigenvectors required to have negative eigenvalues: R5 R9 D65 D77 D63 1 -0.59076 -0.54707 -0.13943 0.13387 0.13210 D28 D69 D29 D53 D3 1 -0.13181 -0.13110 -0.12891 0.12825 0.12454 RFO step: Lambda0=2.186574850D-09 Lambda=-2.86344308D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024825 RMS(Int)= 0.00000004 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 2.86309 0.00000 0.00000 -0.00001 -0.00001 2.86308 R2 2.94463 0.00000 0.00000 -0.00001 -0.00001 2.94462 R3 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R4 2.07496 0.00000 0.00000 0.00000 0.00000 2.07495 R5 4.28680 0.00001 0.00000 -0.00008 -0.00008 4.28672 R6 2.05505 0.00000 0.00000 0.00000 0.00000 2.05506 R7 2.62900 0.00001 0.00000 0.00007 0.00007 2.62907 R8 2.86308 0.00000 0.00000 0.00000 0.00000 2.86308 R9 4.28654 0.00001 0.00000 -0.00021 -0.00021 4.28633 R10 2.05506 0.00000 0.00000 0.00000 0.00000 2.05506 R11 2.62908 -0.00001 0.00000 0.00002 0.00002 2.62909 R12 2.06947 0.00000 0.00000 0.00000 0.00000 2.06947 R13 2.07495 0.00000 0.00000 0.00001 0.00001 2.07495 R14 2.04406 -0.00001 0.00000 -0.00001 -0.00001 2.04405 R15 2.63418 0.00001 0.00000 0.00003 0.00003 2.63421 R16 2.79584 0.00000 0.00000 0.00000 0.00000 2.79584 R17 2.04404 0.00000 0.00000 0.00001 0.00001 2.04405 R18 2.79587 0.00000 0.00000 0.00000 0.00000 2.79588 R19 2.05351 0.00000 0.00000 0.00000 0.00000 2.05351 R20 2.65145 0.00000 0.00000 -0.00002 -0.00002 2.65144 R21 2.05350 0.00000 0.00000 0.00001 0.00001 2.05351 R22 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R23 2.64571 -0.00001 0.00000 -0.00003 -0.00003 2.64568 R24 2.27094 0.00000 0.00000 0.00000 0.00000 2.27094 R25 2.64572 0.00000 0.00000 -0.00001 -0.00001 2.64570 A1 1.96828 0.00000 0.00000 -0.00003 -0.00003 1.96826 A2 1.92926 0.00000 0.00000 -0.00003 -0.00003 1.92923 A3 1.86735 0.00000 0.00000 0.00004 0.00004 1.86739 A4 1.94079 0.00000 0.00000 0.00003 0.00003 1.94082 A5 1.90773 0.00000 0.00000 -0.00001 -0.00001 1.90771 A6 1.84466 0.00000 0.00000 0.00000 0.00000 1.84466 A7 1.64604 0.00000 0.00000 0.00000 0.00000 1.64604 A8 2.03548 0.00000 0.00000 0.00000 0.00000 2.03548 A9 2.08739 0.00000 0.00000 0.00003 0.00003 2.08743 A10 1.72155 0.00000 0.00000 0.00007 0.00007 1.72162 A11 1.72762 0.00000 0.00000 -0.00001 -0.00001 1.72761 A12 2.07642 0.00000 0.00000 -0.00006 -0.00006 2.07636 A13 1.64594 0.00000 0.00000 0.00011 0.00011 1.64604 A14 2.03548 0.00000 0.00000 -0.00003 -0.00003 2.03545 A15 2.08755 0.00000 0.00000 -0.00009 -0.00009 2.08746 A16 1.72165 0.00000 0.00000 -0.00004 -0.00004 1.72162 A17 1.72754 0.00000 0.00000 0.00010 0.00010 1.72763 A18 2.07630 0.00000 0.00000 0.00005 0.00005 2.07635 A19 1.96824 0.00000 0.00000 0.00001 0.00001 1.96824 A20 1.94084 0.00000 0.00000 -0.00001 -0.00001 1.94082 A21 1.90771 0.00000 0.00000 0.00000 0.00000 1.90772 A22 1.92915 0.00000 0.00000 0.00005 0.00005 1.92920 A23 1.86749 0.00000 0.00000 -0.00006 -0.00006 1.86743 A24 1.84465 0.00000 0.00000 0.00000 0.00000 1.84465 A25 1.56639 0.00000 0.00000 0.00015 0.00015 1.56654 A26 1.87003 0.00000 0.00000 -0.00009 -0.00009 1.86993 A27 1.70812 0.00000 0.00000 -0.00002 -0.00002 1.70810 A28 2.21094 0.00000 0.00000 -0.00006 -0.00006 2.21088 A29 2.09471 0.00000 0.00000 0.00005 0.00005 2.09476 A30 1.87620 0.00000 0.00000 -0.00001 -0.00001 1.87619 A31 1.86994 0.00000 0.00000 0.00009 0.00009 1.87003 A32 1.56647 0.00000 0.00000 0.00012 0.00012 1.56659 A33 1.70850 -0.00001 0.00000 -0.00024 -0.00024 1.70826 A34 2.21077 0.00000 0.00000 0.00005 0.00005 2.21082 A35 1.87618 0.00000 0.00000 -0.00001 -0.00001 1.87617 A36 2.09474 0.00000 0.00000 -0.00004 -0.00004 2.09470 A37 2.09596 0.00000 0.00000 0.00007 0.00007 2.09603 A38 2.06841 0.00000 0.00000 -0.00006 -0.00006 2.06836 A39 2.09055 0.00000 0.00000 -0.00002 -0.00002 2.09054 A40 2.06833 0.00000 0.00000 0.00002 0.00002 2.06835 A41 2.09608 0.00000 0.00000 -0.00004 -0.00004 2.09605 A42 2.09051 0.00000 0.00000 0.00002 0.00002 2.09054 A43 2.28241 0.00000 0.00000 -0.00001 -0.00001 2.28240 A44 1.87515 0.00000 0.00000 0.00000 0.00000 1.87514 A45 2.12560 0.00000 0.00000 0.00001 0.00001 2.12561 A46 2.28241 0.00000 0.00000 0.00001 0.00001 2.28242 A47 1.87514 0.00000 0.00000 0.00000 0.00000 1.87514 A48 2.12560 0.00000 0.00000 -0.00001 -0.00001 2.12559 A49 1.90736 0.00000 0.00000 0.00001 0.00001 1.90737 D1 -1.21036 0.00000 0.00000 -0.00032 -0.00032 -1.21068 D2 -2.98892 0.00000 0.00000 -0.00040 -0.00040 -2.98932 D3 0.58528 0.00000 0.00000 -0.00033 -0.00033 0.58495 D4 0.97438 0.00000 0.00000 -0.00033 -0.00033 0.97406 D5 -0.80417 0.00000 0.00000 -0.00040 -0.00040 -0.80458 D6 2.77002 0.00000 0.00000 -0.00033 -0.00033 2.76969 D7 2.97474 0.00000 0.00000 -0.00032 -0.00032 2.97442 D8 1.19618 0.00000 0.00000 -0.00039 -0.00039 1.19579 D9 -1.51281 0.00000 0.00000 -0.00032 -0.00032 -1.51313 D10 -0.00075 0.00000 0.00000 0.00053 0.00053 -0.00022 D11 2.17757 0.00000 0.00000 0.00059 0.00059 2.17816 D12 -2.07562 0.00000 0.00000 0.00059 0.00059 -2.07503 D13 -2.17921 0.00000 0.00000 0.00056 0.00056 -2.17865 D14 -0.00089 0.00000 0.00000 0.00063 0.00063 -0.00027 D15 2.02910 0.00000 0.00000 0.00063 0.00063 2.02973 D16 2.07398 0.00000 0.00000 0.00055 0.00055 2.07454 D17 -2.03088 0.00000 0.00000 0.00062 0.00062 -2.03026 D18 -0.00089 0.00000 0.00000 0.00062 0.00062 -0.00027 D19 -1.11709 0.00000 0.00000 -0.00017 -0.00017 -1.11727 D20 1.12721 0.00000 0.00000 -0.00021 -0.00021 1.12701 D21 3.06659 0.00000 0.00000 -0.00025 -0.00025 3.06634 D22 0.93849 0.00000 0.00000 -0.00016 -0.00016 0.93833 D23 -3.10039 0.00000 0.00000 -0.00019 -0.00019 -3.10058 D24 -1.16102 0.00000 0.00000 -0.00024 -0.00024 -1.16125 D25 3.05616 0.00000 0.00000 -0.00021 -0.00021 3.05595 D26 -0.98272 0.00000 0.00000 -0.00024 -0.00024 -0.98296 D27 0.95665 0.00000 0.00000 -0.00028 -0.00028 0.95636 D28 -0.61779 0.00000 0.00000 0.00002 0.00002 -0.61777 D29 2.77743 0.00000 0.00000 -0.00001 -0.00001 2.77742 D30 1.13130 0.00000 0.00000 0.00002 0.00002 1.13132 D31 -1.75667 0.00000 0.00000 0.00000 0.00000 -1.75667 D32 2.96651 0.00000 0.00000 0.00008 0.00008 2.96658 D33 0.07854 0.00000 0.00000 0.00005 0.00005 0.07859 D34 1.21140 0.00000 0.00000 -0.00037 -0.00037 1.21104 D35 -0.97328 0.00000 0.00000 -0.00040 -0.00040 -0.97368 D36 -2.97364 0.00000 0.00000 -0.00040 -0.00040 -2.97404 D37 2.99002 0.00000 0.00000 -0.00036 -0.00036 2.98966 D38 0.80534 0.00000 0.00000 -0.00039 -0.00039 0.80495 D39 -1.19503 0.00000 0.00000 -0.00039 -0.00039 -1.19542 D40 -0.58411 0.00000 0.00000 -0.00052 -0.00052 -0.58463 D41 -2.76879 0.00000 0.00000 -0.00055 -0.00055 -2.76935 D42 1.51403 0.00000 0.00000 -0.00055 -0.00055 1.51348 D43 -1.12659 0.00000 0.00000 -0.00019 -0.00019 -1.12677 D44 1.11755 0.00000 0.00000 -0.00007 -0.00007 1.11748 D45 -3.06605 0.00000 0.00000 -0.00011 -0.00011 -3.06616 D46 3.10102 0.00000 0.00000 -0.00017 -0.00017 3.10085 D47 -0.93803 0.00000 0.00000 -0.00005 -0.00005 -0.93808 D48 1.16155 0.00000 0.00000 -0.00009 -0.00009 1.16146 D49 0.98347 0.00000 0.00000 -0.00024 -0.00024 0.98324 D50 -3.05557 0.00000 0.00000 -0.00012 -0.00012 -3.05569 D51 -0.95599 0.00000 0.00000 -0.00016 -0.00016 -0.95615 D52 -2.77767 0.00000 0.00000 0.00020 0.00020 -2.77747 D53 0.61757 0.00000 0.00000 0.00022 0.00022 0.61779 D54 1.75656 0.00000 0.00000 0.00004 0.00004 1.75660 D55 -1.13139 0.00000 0.00000 0.00006 0.00006 -1.13133 D56 -0.07868 0.00000 0.00000 0.00001 0.00001 -0.07866 D57 -2.96663 0.00000 0.00000 0.00003 0.00003 -2.96659 D58 -0.00044 0.00000 0.00000 0.00028 0.00028 -0.00016 D59 -1.79711 0.00000 0.00000 0.00002 0.00002 -1.79709 D60 1.82080 0.00000 0.00000 0.00005 0.00005 1.82085 D61 1.79628 0.00000 0.00000 0.00038 0.00038 1.79666 D62 -0.00039 0.00000 0.00000 0.00012 0.00012 -0.00027 D63 -2.66566 0.00000 0.00000 0.00014 0.00014 -2.66552 D64 -1.82131 0.00001 0.00000 0.00035 0.00035 -1.82095 D65 2.66521 0.00000 0.00000 0.00009 0.00009 2.66530 D66 -0.00006 0.00000 0.00000 0.00012 0.00012 0.00005 D67 1.29534 0.00000 0.00000 0.00007 0.00007 1.29541 D68 -1.83766 0.00000 0.00000 0.00007 0.00007 -1.83759 D69 -0.35023 0.00000 0.00000 -0.00010 -0.00010 -0.35034 D70 2.79995 0.00000 0.00000 -0.00010 -0.00010 2.79985 D71 -3.05350 0.00000 0.00000 -0.00004 -0.00004 -3.05354 D72 0.09669 0.00000 0.00000 -0.00004 -0.00004 0.09665 D73 -1.29516 0.00000 0.00000 -0.00014 -0.00014 -1.29531 D74 1.83781 0.00000 0.00000 -0.00015 -0.00015 1.83766 D75 3.05363 0.00000 0.00000 -0.00014 -0.00014 3.05348 D76 -0.09658 0.00000 0.00000 -0.00015 -0.00015 -0.09674 D77 0.35073 0.00000 0.00000 -0.00015 -0.00015 0.35058 D78 -2.79948 0.00000 0.00000 -0.00016 -0.00016 -2.79964 D79 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00009 D80 2.88869 0.00000 0.00000 0.00003 0.00003 2.88872 D81 -2.88886 0.00000 0.00000 0.00002 0.00002 -2.88884 D82 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D83 0.15968 0.00000 0.00000 0.00013 0.00013 0.15981 D84 -2.98960 0.00000 0.00000 0.00012 0.00012 -2.98947 D85 -0.15971 0.00000 0.00000 -0.00006 -0.00006 -0.15977 D86 2.98953 0.00000 0.00000 -0.00006 -0.00006 2.98947 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001297 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-1.322396D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5582 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,6) 1.098 -DE/DX = 0.0 ! ! R5 R(2,9) 2.2685 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0875 -DE/DX = 0.0 ! ! R7 R(2,17) 1.3912 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R9 R(3,11) 2.2683 -DE/DX = 0.0 ! ! R10 R(3,13) 1.0875 -DE/DX = 0.0 ! ! R11 R(3,15) 1.3912 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0951 -DE/DX = 0.0 ! ! R13 R(4,8) 1.098 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0817 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3939 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4795 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0817 -DE/DX = 0.0 ! ! R18 R(11,19) 1.4795 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0867 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4031 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0867 -DE/DX = 0.0 ! ! R22 R(19,21) 1.2017 -DE/DX = 0.0 ! ! R23 R(19,23) 1.4001 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2017 -DE/DX = 0.0 ! ! R25 R(20,23) 1.4001 -DE/DX = 0.0 ! ! A1 A(2,1,4) 112.7743 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.5385 -DE/DX = 0.0 ! ! A3 A(2,1,6) 106.9911 -DE/DX = 0.0 ! ! A4 A(4,1,5) 111.1991 -DE/DX = 0.0 ! ! A5 A(4,1,6) 109.3046 -DE/DX = 0.0 ! ! A6 A(5,1,6) 105.6911 -DE/DX = 0.0 ! ! A7 A(1,2,9) 94.3112 -DE/DX = 0.0 ! ! A8 A(1,2,14) 116.6244 -DE/DX = 0.0 ! ! A9 A(1,2,17) 119.5988 -DE/DX = 0.0 ! ! A10 A(9,2,14) 98.6378 -DE/DX = 0.0 ! ! A11 A(9,2,17) 98.9852 -DE/DX = 0.0 ! ! A12 A(14,2,17) 118.9701 -DE/DX = 0.0 ! ! A13 A(4,3,11) 94.3052 -DE/DX = 0.0 ! ! A14 A(4,3,13) 116.6244 -DE/DX = 0.0 ! ! A15 A(4,3,15) 119.6079 -DE/DX = 0.0 ! ! A16 A(11,3,13) 98.6436 -DE/DX = 0.0 ! ! A17 A(11,3,15) 98.9805 -DE/DX = 0.0 ! ! A18 A(13,3,15) 118.9632 -DE/DX = 0.0 ! ! A19 A(1,4,3) 112.7717 -DE/DX = 0.0 ! ! A20 A(1,4,7) 111.2018 -DE/DX = 0.0 ! ! A21 A(1,4,8) 109.3038 -DE/DX = 0.0 ! ! A22 A(3,4,7) 110.532 -DE/DX = 0.0 ! ! A23 A(3,4,8) 106.9994 -DE/DX = 0.0 ! ! A24 A(7,4,8) 105.6904 -DE/DX = 0.0 ! ! A25 A(2,9,10) 89.7477 -DE/DX = 0.0 ! ! A26 A(2,9,11) 107.1447 -DE/DX = 0.0 ! ! A27 A(2,9,20) 97.8683 -DE/DX = 0.0 ! ! A28 A(10,9,11) 126.6775 -DE/DX = 0.0 ! ! A29 A(10,9,20) 120.0178 -DE/DX = 0.0 ! ! A30 A(11,9,20) 107.4985 -DE/DX = 0.0 ! ! A31 A(3,11,9) 107.1397 -DE/DX = 0.0 ! ! A32 A(3,11,12) 89.7522 -DE/DX = 0.0 ! ! A33 A(3,11,19) 97.8897 -DE/DX = 0.0 ! ! A34 A(9,11,12) 126.6678 -DE/DX = 0.0 ! ! A35 A(9,11,19) 107.497 -DE/DX = 0.0 ! ! A36 A(12,11,19) 120.0199 -DE/DX = 0.0 ! ! A37 A(3,15,16) 120.0897 -DE/DX = 0.0 ! ! A38 A(3,15,17) 118.5113 -DE/DX = 0.0 ! ! A39 A(16,15,17) 119.7798 -DE/DX = 0.0 ! ! A40 A(2,17,15) 118.5067 -DE/DX = 0.0 ! ! A41 A(2,17,18) 120.0968 -DE/DX = 0.0 ! ! A42 A(15,17,18) 119.7777 -DE/DX = 0.0 ! ! A43 A(11,19,21) 130.7726 -DE/DX = 0.0 ! ! A44 A(11,19,23) 107.4379 -DE/DX = 0.0 ! ! A45 A(21,19,23) 121.7877 -DE/DX = 0.0 ! ! A46 A(9,20,22) 130.7727 -DE/DX = 0.0 ! ! A47 A(9,20,23) 107.4376 -DE/DX = 0.0 ! ! A48 A(22,20,23) 121.7879 -DE/DX = 0.0 ! ! A49 A(19,23,20) 109.2839 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -69.3485 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -171.2523 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 33.5339 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 55.828 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -46.0758 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 158.7105 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 170.4399 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 68.5362 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -86.6776 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -0.0428 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 124.7656 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -118.9244 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -124.8597 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) -0.0513 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 116.2587 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 118.8306 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -116.361 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) -0.051 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -64.0047 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 64.5846 -DE/DX = 0.0 ! ! D21 D(1,2,9,20) 175.7025 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) 53.7715 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) -177.6392 -DE/DX = 0.0 ! ! D24 D(14,2,9,20) -66.5213 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) 175.1048 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) -56.3059 -DE/DX = 0.0 ! ! D27 D(17,2,9,20) 54.812 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -35.3965 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 159.135 -DE/DX = 0.0 ! ! D30 D(9,2,17,15) 64.8189 -DE/DX = 0.0 ! ! D31 D(9,2,17,18) -100.6496 -DE/DX = 0.0 ! ! D32 D(14,2,17,15) 169.9684 -DE/DX = 0.0 ! ! D33 D(14,2,17,18) 4.4999 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 69.4083 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -55.7649 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -170.3773 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) 171.3155 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 46.1423 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -68.4701 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -33.467 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -158.6401 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 86.7475 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -64.5488 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 64.0308 -DE/DX = 0.0 ! ! D45 D(4,3,11,19) -175.6719 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) 177.6753 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) -53.7451 -DE/DX = 0.0 ! ! D48 D(13,3,11,19) 66.5522 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 56.3489 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) -175.0715 -DE/DX = 0.0 ! ! D51 D(15,3,11,19) -54.7742 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -159.1487 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 35.384 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) 100.6434 -DE/DX = 0.0 ! ! D55 D(11,3,15,17) -64.8239 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) -4.5079 -DE/DX = 0.0 ! ! D57 D(13,3,15,17) -169.9752 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) -0.0251 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) -102.967 -DE/DX = 0.0 ! ! D60 D(2,9,11,19) 104.3243 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) 102.9195 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) -0.0224 -DE/DX = 0.0 ! ! D63 D(10,9,11,19) -152.7311 -DE/DX = 0.0 ! ! D64 D(20,9,11,3) -104.3531 -DE/DX = 0.0 ! ! D65 D(20,9,11,12) 152.705 -DE/DX = 0.0 ! ! D66 D(20,9,11,19) -0.0037 -DE/DX = 0.0 ! ! D67 D(2,9,20,22) 74.2177 -DE/DX = 0.0 ! ! D68 D(2,9,20,23) -105.2901 -DE/DX = 0.0 ! ! D69 D(10,9,20,22) -20.0669 -DE/DX = 0.0 ! ! D70 D(10,9,20,23) 160.4253 -DE/DX = 0.0 ! ! D71 D(11,9,20,22) -174.9524 -DE/DX = 0.0 ! ! D72 D(11,9,20,23) 5.5399 -DE/DX = 0.0 ! ! D73 D(3,11,19,21) -74.2074 -DE/DX = 0.0 ! ! D74 D(3,11,19,23) 105.2988 -DE/DX = 0.0 ! ! D75 D(9,11,19,21) 174.96 -DE/DX = 0.0 ! ! D76 D(9,11,19,23) -5.5337 -DE/DX = 0.0 ! ! D77 D(12,11,19,21) 20.0955 -DE/DX = 0.0 ! ! D78 D(12,11,19,23) -160.3982 -DE/DX = 0.0 ! ! D79 D(3,15,17,2) -0.0063 -DE/DX = 0.0 ! ! D80 D(3,15,17,18) 165.5097 -DE/DX = 0.0 ! ! D81 D(16,15,17,2) -165.5198 -DE/DX = 0.0 ! ! D82 D(16,15,17,18) -0.0037 -DE/DX = 0.0 ! ! D83 D(11,19,23,20) 9.1487 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) -171.2912 -DE/DX = 0.0 ! ! D85 D(9,20,23,19) -9.151 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) 171.2876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599413 -2.407240 0.779340 2 6 0 -0.302054 -1.339898 1.365520 3 6 0 -0.301454 -1.340156 -1.365627 4 6 0 0.600219 -2.407013 -0.778891 5 1 0 1.615760 -2.312002 1.175884 6 1 0 0.228628 -3.375043 1.142002 7 1 0 1.616871 -2.310751 -1.174405 8 1 0 0.230672 -3.375039 -1.142202 9 6 0 1.015032 0.381781 0.696875 10 1 0 1.804647 0.022333 1.342875 11 6 0 1.014930 0.381914 -0.697075 12 1 0 1.804683 0.022857 -1.343108 13 1 0 -0.238768 -1.186127 -2.440327 14 1 0 -0.239565 -1.185537 2.440181 15 6 0 -1.472541 -0.988714 -0.701840 16 1 0 -2.279273 -0.500367 -1.241796 17 6 0 -1.472839 -0.988513 0.701250 18 1 0 -2.279784 -0.499950 1.240686 19 6 0 0.141171 1.489968 -1.141729 20 6 0 0.141428 1.489783 1.141901 21 8 0 -0.090823 1.913293 -2.242243 22 8 0 -0.090268 1.912968 2.242532 23 8 0 -0.455161 2.038182 0.000196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515081 0.000000 3 C 2.559514 2.731147 0.000000 4 C 1.558231 2.559556 1.515077 0.000000 5 H 1.095116 2.158462 3.328584 2.204880 0.000000 6 H 1.098020 2.115041 3.272607 2.182886 1.747953 7 H 2.204914 3.328069 2.158377 1.095116 2.350289 8 H 2.182871 3.273265 2.115142 1.098014 2.902075 9 C 2.821024 2.268475 2.992008 3.182346 2.801212 10 H 2.770016 2.508860 3.691615 3.443002 2.347911 11 C 3.183054 2.992220 2.268337 2.820778 3.335589 12 H 3.444246 3.692169 2.508809 2.770080 3.439851 13 H 3.543998 3.809478 1.087490 2.225945 4.217091 14 H 2.225946 1.087488 3.809450 3.543962 2.511891 15 C 2.915322 2.401529 1.391247 2.512736 3.848966 16 H 4.000998 3.378210 2.152289 3.484401 4.929349 17 C 2.512591 1.391209 2.401619 2.915566 3.393574 18 H 3.484304 2.152327 3.378255 4.001250 4.296859 19 C 4.369065 3.806690 2.873264 3.940665 4.690493 20 C 3.940558 2.872939 3.806888 4.368632 4.077791 21 O 5.317273 4.862491 3.376055 4.613456 5.696414 22 O 4.613111 3.375670 4.862739 5.316766 4.679598 23 O 4.634757 3.646776 3.647227 4.634712 4.959340 6 7 8 9 10 6 H 0.000000 7 H 2.902701 0.000000 8 H 2.284204 1.747940 0.000000 9 C 3.863974 3.333710 4.255716 0.000000 10 H 3.750514 3.437330 4.493901 1.081671 0.000000 11 C 4.256195 2.800111 3.863663 1.393950 2.216833 12 H 4.495047 2.347223 3.750143 2.216733 2.685983 13 H 4.224085 2.512118 2.587825 3.724565 4.466379 14 H 2.588129 4.216359 4.224749 2.658875 2.615690 15 C 3.462411 3.393459 2.964692 3.165861 3.992873 16 H 4.498424 4.296739 3.817523 3.922891 4.861291 17 C 2.963912 3.848726 3.463490 2.840286 3.489328 18 H 3.816809 4.929055 4.499631 3.453837 4.118956 19 C 5.375073 4.077281 4.865830 2.317796 3.330820 20 C 4.865608 4.688951 5.375089 1.479493 2.227128 21 O 6.286625 4.679641 5.411091 3.493831 4.474551 22 O 5.410724 5.694697 6.286688 2.440344 2.823931 23 O 5.574432 4.958449 5.574800 2.321743 3.312577 11 12 13 14 15 11 C 0.000000 12 H 1.081662 0.000000 13 H 2.658842 2.615574 0.000000 14 H 3.724652 4.466815 4.880508 0.000000 15 C 2.840097 3.489226 2.140912 3.381015 0.000000 16 H 3.453536 4.118584 2.463819 4.264601 1.086670 17 C 3.165813 3.993046 3.381048 2.140950 1.403089 18 H 3.922721 4.861295 4.264557 2.464004 2.159615 19 C 1.479512 2.227160 2.998699 4.487022 2.990223 20 C 2.317803 3.330700 4.487472 2.998004 3.485287 21 O 2.440359 2.824028 3.109265 5.616936 3.564215 22 O 3.493834 4.474391 5.617438 3.108391 4.358872 23 O 2.321761 3.312536 4.049586 4.048750 3.269559 16 17 18 19 20 16 H 0.000000 17 C 2.159641 0.000000 18 H 2.482482 1.086668 0.000000 19 C 3.135283 3.484891 3.936585 0.000000 20 C 3.937322 2.990315 3.135453 2.283630 0.000000 21 O 3.408220 4.358279 4.769285 1.201730 3.418440 22 O 4.770374 3.564499 3.408790 3.418437 1.201731 23 O 3.363653 3.269255 3.363061 1.400051 1.400053 21 22 23 21 O 0.000000 22 O 4.484774 0.000000 23 O 2.275274 2.275279 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.397561 0.779316 0.579637 2 6 0 -1.310826 1.365461 -0.298379 3 6 0 -1.311056 -1.365686 -0.297624 4 6 0 -2.397328 -0.778914 0.580539 5 1 0 -2.324512 1.175922 1.597795 6 1 0 -3.357055 1.141941 0.187816 7 1 0 -2.323250 -1.174367 1.599071 8 1 0 -3.357061 -1.142262 0.189994 9 6 0 0.381736 0.696921 1.055973 10 1 0 0.005147 1.342962 1.837525 11 6 0 0.381892 -0.697028 1.055956 12 1 0 0.005710 -1.343021 1.837731 13 1 0 -1.158414 -2.440380 -0.231531 14 1 0 -1.157881 2.440129 -0.232601 15 6 0 -0.934173 -0.701961 -1.460808 16 1 0 -0.428344 -1.241956 -2.256669 17 6 0 -0.933987 0.701128 -1.461184 18 1 0 -0.427953 1.240525 -2.257317 19 6 0 1.508741 -1.141716 0.206591 20 6 0 1.508516 1.141915 0.206710 21 8 0 1.937040 -2.242236 -0.016053 22 8 0 1.936636 2.242538 -0.015768 23 8 0 2.069810 0.000184 -0.377713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240516 0.8476900 0.6466786 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20128 -19.14545 -19.14544 -10.32361 -10.32360 Alpha occ. eigenvalues -- -10.23150 -10.23148 -10.22561 -10.22505 -10.21708 Alpha occ. eigenvalues -- -10.21690 -10.20981 -10.20929 -1.12094 -1.05653 Alpha occ. eigenvalues -- -1.01835 -0.87275 -0.81557 -0.77179 -0.77020 Alpha occ. eigenvalues -- -0.68414 -0.64120 -0.62294 -0.61480 -0.57389 Alpha occ. eigenvalues -- -0.53480 -0.50385 -0.49400 -0.48970 -0.47056 Alpha occ. eigenvalues -- -0.46069 -0.44484 -0.43823 -0.43492 -0.42617 Alpha occ. eigenvalues -- -0.42026 -0.39956 -0.38854 -0.38175 -0.36456 Alpha occ. eigenvalues -- -0.35777 -0.34491 -0.31580 -0.29679 -0.27218 Alpha occ. eigenvalues -- -0.26655 -0.24229 Alpha virt. eigenvalues -- -0.06774 -0.05261 0.01826 0.05337 0.05760 Alpha virt. eigenvalues -- 0.09716 0.10259 0.10575 0.12022 0.13758 Alpha virt. eigenvalues -- 0.14171 0.15264 0.16666 0.17508 0.17705 Alpha virt. eigenvalues -- 0.19839 0.21243 0.22066 0.22443 0.25425 Alpha virt. eigenvalues -- 0.27491 0.27659 0.30572 0.32445 0.38986 Alpha virt. eigenvalues -- 0.39925 0.42227 0.44302 0.45560 0.46119 Alpha virt. eigenvalues -- 0.48479 0.49903 0.52377 0.54085 0.54212 Alpha virt. eigenvalues -- 0.55884 0.56249 0.57122 0.59322 0.61789 Alpha virt. eigenvalues -- 0.62011 0.63278 0.64373 0.65598 0.67823 Alpha virt. eigenvalues -- 0.70069 0.71690 0.72985 0.75264 0.77415 Alpha virt. eigenvalues -- 0.77518 0.78679 0.81832 0.82096 0.82294 Alpha virt. eigenvalues -- 0.82947 0.83577 0.84459 0.85551 0.86019 Alpha virt. eigenvalues -- 0.86574 0.87610 0.89302 0.90773 0.92058 Alpha virt. eigenvalues -- 0.94368 0.94389 0.97256 0.99760 1.03103 Alpha virt. eigenvalues -- 1.04347 1.04431 1.07563 1.07801 1.08164 Alpha virt. eigenvalues -- 1.14942 1.15943 1.18248 1.19679 1.23764 Alpha virt. eigenvalues -- 1.24276 1.31788 1.35067 1.35628 1.37409 Alpha virt. eigenvalues -- 1.38493 1.40376 1.43687 1.45295 1.48599 Alpha virt. eigenvalues -- 1.50208 1.51620 1.52383 1.61585 1.63365 Alpha virt. eigenvalues -- 1.69143 1.71427 1.72022 1.73008 1.76303 Alpha virt. eigenvalues -- 1.77754 1.77918 1.79643 1.80457 1.82032 Alpha virt. eigenvalues -- 1.82442 1.84874 1.85991 1.86525 1.89842 Alpha virt. eigenvalues -- 1.92883 1.95317 1.96029 1.98631 2.01076 Alpha virt. eigenvalues -- 2.04060 2.05343 2.07177 2.08682 2.08813 Alpha virt. eigenvalues -- 2.13514 2.14460 2.22479 2.22560 2.26000 Alpha virt. eigenvalues -- 2.26697 2.29473 2.29539 2.31463 2.37117 Alpha virt. eigenvalues -- 2.37561 2.38760 2.41448 2.42272 2.46730 Alpha virt. eigenvalues -- 2.52137 2.57991 2.58158 2.62349 2.64349 Alpha virt. eigenvalues -- 2.65796 2.67077 2.67365 2.69209 2.69763 Alpha virt. eigenvalues -- 2.72638 2.81356 2.83418 2.89751 2.92084 Alpha virt. eigenvalues -- 2.99339 3.03255 3.08489 3.14577 3.23701 Alpha virt. eigenvalues -- 4.03887 4.09577 4.10948 4.17761 4.30268 Alpha virt. eigenvalues -- 4.34167 4.40753 4.41727 4.50915 4.54855 Alpha virt. eigenvalues -- 4.55466 4.74081 4.93950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.061493 0.372824 -0.031959 0.327555 0.364454 0.375142 2 C 0.372824 4.989226 -0.021652 -0.031946 -0.033825 -0.035611 3 C -0.031959 -0.021652 4.989154 0.372814 0.001404 0.001678 4 C 0.327555 -0.031946 0.372814 5.061528 -0.029470 -0.032129 5 H 0.364454 -0.033825 0.001404 -0.029470 0.587012 -0.037922 6 H 0.375142 -0.035611 0.001678 -0.032129 -0.037922 0.570716 7 H -0.029468 0.001397 -0.033846 0.364441 -0.009551 0.004236 8 H -0.032126 0.001685 -0.035586 0.375136 0.004230 -0.011443 9 C -0.012737 0.100629 -0.018703 -0.010365 -0.005201 0.002101 10 H -0.003135 -0.009885 0.000943 -0.000389 0.004556 0.000061 11 C -0.010354 -0.018686 0.100659 -0.012754 0.001197 0.000187 12 H -0.000387 0.000943 -0.009887 -0.003146 -0.000242 0.000014 13 H 0.004711 0.000227 0.364730 -0.045645 -0.000142 -0.000094 14 H -0.045640 0.364727 0.000227 0.004711 -0.001305 -0.000715 15 C -0.028363 -0.042802 0.546498 -0.031218 0.000742 0.001670 16 H -0.000087 0.005501 -0.047016 0.005056 0.000012 -0.000002 17 C -0.031226 0.546469 -0.042794 -0.028374 0.003596 -0.005813 18 H 0.005056 -0.047017 0.005499 -0.000087 -0.000151 -0.000088 19 C 0.000133 0.000234 -0.005506 0.000743 -0.000019 0.000002 20 C 0.000741 -0.005489 0.000235 0.000133 0.000255 -0.000028 21 O 0.000000 0.000023 -0.002593 0.000089 0.000000 0.000000 22 O 0.000089 -0.002598 0.000023 0.000000 0.000004 -0.000001 23 O -0.000007 -0.002029 -0.002022 -0.000007 0.000000 0.000000 7 8 9 10 11 12 1 C -0.029468 -0.032126 -0.012737 -0.003135 -0.010354 -0.000387 2 C 0.001397 0.001685 0.100629 -0.009885 -0.018686 0.000943 3 C -0.033846 -0.035586 -0.018703 0.000943 0.100659 -0.009887 4 C 0.364441 0.375136 -0.010365 -0.000389 -0.012754 -0.003146 5 H -0.009551 0.004230 -0.005201 0.004556 0.001197 -0.000242 6 H 0.004236 -0.011443 0.002101 0.000061 0.000187 0.000014 7 H 0.587052 -0.037926 0.001201 -0.000243 -0.005214 0.004562 8 H -0.037926 0.570697 0.000187 0.000014 0.002101 0.000061 9 C 0.001201 0.000187 5.397050 0.356125 0.368512 -0.030384 10 H -0.000243 0.000014 0.356125 0.527692 -0.030381 -0.002603 11 C -0.005214 0.002101 0.368512 -0.030381 5.397133 0.356128 12 H 0.004562 0.000061 -0.030384 -0.002603 0.356128 0.527672 13 H -0.001297 -0.000721 0.001416 -0.000042 -0.013635 -0.000242 14 H -0.000143 -0.000094 -0.013643 -0.000241 0.001415 -0.000042 15 C 0.003592 -0.005798 -0.030026 0.000618 -0.003736 0.000291 16 H -0.000151 -0.000088 -0.000076 0.000007 0.000663 -0.000073 17 C 0.000743 0.001665 -0.003734 0.000292 -0.030017 0.000618 18 H 0.000013 -0.000002 0.000664 -0.000073 -0.000076 0.000007 19 C 0.000256 -0.000028 -0.030445 0.003713 0.325382 -0.026617 20 C -0.000019 0.000002 0.325425 -0.026623 -0.030433 0.003712 21 O 0.000004 -0.000001 0.003664 -0.000034 -0.074185 0.000418 22 O 0.000000 0.000000 -0.074189 0.000418 0.003664 -0.000034 23 O 0.000000 0.000000 -0.099406 0.002655 -0.099426 0.002654 13 14 15 16 17 18 1 C 0.004711 -0.045640 -0.028363 -0.000087 -0.031226 0.005056 2 C 0.000227 0.364727 -0.042802 0.005501 0.546469 -0.047017 3 C 0.364730 0.000227 0.546498 -0.047016 -0.042794 0.005499 4 C -0.045645 0.004711 -0.031218 0.005056 -0.028374 -0.000087 5 H -0.000142 -0.001305 0.000742 0.000012 0.003596 -0.000151 6 H -0.000094 -0.000715 0.001670 -0.000002 -0.005813 -0.000088 7 H -0.001297 -0.000143 0.003592 -0.000151 0.000743 0.000013 8 H -0.000721 -0.000094 -0.005798 -0.000088 0.001665 -0.000002 9 C 0.001416 -0.013643 -0.030026 -0.000076 -0.003734 0.000664 10 H -0.000042 -0.000241 0.000618 0.000007 0.000292 -0.000073 11 C -0.013635 0.001415 -0.003736 0.000663 -0.030017 -0.000076 12 H -0.000242 -0.000042 0.000291 -0.000073 0.000618 0.000007 13 H 0.559484 -0.000004 -0.038224 -0.006576 0.006671 -0.000121 14 H -0.000004 0.559462 0.006672 -0.000121 -0.038226 -0.006575 15 C -0.038224 0.006672 4.895953 0.372194 0.512265 -0.045389 16 H -0.006576 -0.000121 0.372194 0.557658 -0.045389 -0.006169 17 C 0.006671 -0.038226 0.512265 -0.045389 4.895983 0.372197 18 H -0.000121 -0.006575 -0.045389 -0.006169 0.372197 0.557654 19 C -0.000207 -0.000021 -0.002567 0.001552 -0.000914 -0.000066 20 C -0.000021 -0.000207 -0.000911 -0.000066 -0.002568 0.001551 21 O 0.002772 0.000000 -0.002275 0.000300 0.000144 0.000002 22 O 0.000000 0.002780 0.000144 0.000002 -0.002275 0.000299 23 O 0.000070 0.000070 0.003584 -0.000306 0.003595 -0.000305 19 20 21 22 23 1 C 0.000133 0.000741 0.000000 0.000089 -0.000007 2 C 0.000234 -0.005489 0.000023 -0.002598 -0.002029 3 C -0.005506 0.000235 -0.002593 0.000023 -0.002022 4 C 0.000743 0.000133 0.000089 0.000000 -0.000007 5 H -0.000019 0.000255 0.000000 0.000004 0.000000 6 H 0.000002 -0.000028 0.000000 -0.000001 0.000000 7 H 0.000256 -0.000019 0.000004 0.000000 0.000000 8 H -0.000028 0.000002 -0.000001 0.000000 0.000000 9 C -0.030445 0.325425 0.003664 -0.074189 -0.099406 10 H 0.003713 -0.026623 -0.000034 0.000418 0.002655 11 C 0.325382 -0.030433 -0.074185 0.003664 -0.099426 12 H -0.026617 0.003712 0.000418 -0.000034 0.002654 13 H -0.000207 -0.000021 0.002772 0.000000 0.000070 14 H -0.000021 -0.000207 0.000000 0.002780 0.000070 15 C -0.002567 -0.000911 -0.002275 0.000144 0.003584 16 H 0.001552 -0.000066 0.000300 0.000002 -0.000306 17 C -0.000914 -0.002568 0.000144 -0.002275 0.003595 18 H -0.000066 0.001551 0.000002 0.000299 -0.000305 19 C 4.305770 -0.025552 0.610137 0.000058 0.215568 20 C -0.025552 4.305730 0.000059 0.610135 0.215540 21 O 0.610137 0.000059 7.984584 -0.000027 -0.065068 22 O 0.000058 0.610135 -0.000027 7.984613 -0.065069 23 O 0.215568 0.215540 -0.065068 -0.065069 8.360682 Mulliken charges: 1 1 C -0.286707 2 C -0.132343 3 C -0.132300 4 C -0.286675 5 H 0.150367 6 H 0.168041 7 H 0.150360 8 H 0.168035 9 C -0.228065 10 H 0.176556 11 C -0.228146 12 H 0.176578 13 H 0.166891 14 H 0.166912 15 C -0.112914 16 H 0.163174 17 C -0.112908 18 H 0.163177 19 C 0.628392 20 C 0.628398 21 O -0.458012 22 O -0.458036 23 O -0.470774 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.031701 2 C 0.034569 3 C 0.034591 4 C 0.031720 9 C -0.051508 11 C -0.051568 15 C 0.050260 17 C 0.050268 19 C 0.628392 20 C 0.628398 21 O -0.458012 22 O -0.458036 23 O -0.470774 Electronic spatial extent (au): = 1919.9840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.9142 Y= -0.0008 Z= 1.5517 Tot= 6.1144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.1746 YY= -82.0839 ZZ= -69.1612 XY= -0.0004 XZ= 0.6968 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7014 YY= -4.6107 ZZ= 8.3120 XY= -0.0004 XZ= 0.6968 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.7903 YYY= -0.0088 ZZZ= -1.7521 XYY= -27.6191 XXY= 0.0026 XXZ= 9.5789 XZZ= 7.9244 YZZ= -0.0005 YYZ= 1.0039 XYZ= -0.0015 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1271.8278 YYYY= -846.9468 ZZZZ= -371.7352 XXXY= 0.0121 XXXZ= 3.5549 YYYX= -0.0047 YYYZ= -0.0026 ZZZX= -14.3643 ZZZY= 0.0019 XXYY= -393.4864 XXZZ= -282.8074 YYZZ= -183.2101 XXYZ= -0.0072 YYXZ= -1.2248 ZZXY= -0.0048 N-N= 8.133593263672D+02 E-N=-3.054089707728D+03 KE= 6.071005069653D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FTS|RB3LYP|6-31G(d)|C10H10O3|ZG1312|30- Nov-2015|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=(connec tivity) genchk||Title Card Required||0,1|C,0.5994131716,-2.4072404992, 0.7793395176|C,-0.3020543598,-1.3398982963,1.365519786|C,-0.3014539469 ,-1.3401557752,-1.3656270716|C,0.6002191517,-2.4070127418,-0.778891049 5|H,1.6157600494,-2.3120019292,1.1758841997|H,0.2286279414,-3.37504331 11,1.1420015288|H,1.6168708133,-2.3107507245,-1.174404632|H,0.23067172 95,-3.3750388866,-1.1422017933|C,1.0150316766,0.3817808105,0.696874983 1|H,1.8046473835,0.0223332431,1.3428752365|C,1.0149296322,0.3819139103 ,-0.6970746342|H,1.8046834814,0.0228567266,-1.343107764|H,-0.238768385 2,-1.1861271011,-2.4403272392|H,-0.2395645288,-1.1855374212,2.44018104 31|C,-1.4725406142,-0.9887142979,-0.7018397531|H,-2.27927325,-0.500367 433,-1.2417955208|C,-1.4728386061,-0.9885133512,0.7012495491|H,-2.2797 839444,-0.4999498723,1.2406860744|C,0.1411709144,1.4899681587,-1.14172 90591|C,0.1414279869,1.4897830854,1.1419011904|O,-0.0908228637,1.91329 28883,-2.2422426022|O,-0.090267566,1.9129684336,2.242531755|O,-0.45516 08865,2.0381818541,0.0001962554||Version=EM64W-G09RevD.01|State=1-A|HF =-612.6833968|RMSD=5.137e-009|RMSF=7.568e-006|Dipole=0.6610603,-2.3129 701,-0.0003201|Quadrupole=6.1529742,-2.7250508,-3.4279234,0.7122458,-0 .0015283,-0.0003775|PG=C01 [X(C10H10O3)]||@ THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 0 hours 15 minutes 11.0 seconds. File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 22:21:44 2015. 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: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\TS New\Part3 Endo TS 631 new.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5994131716,-2.4072404992,0.7793395176 C,0,-0.3020543598,-1.3398982963,1.365519786 C,0,-0.3014539469,-1.3401557752,-1.3656270716 C,0,0.6002191517,-2.4070127418,-0.7788910495 H,0,1.6157600494,-2.3120019292,1.1758841997 H,0,0.2286279414,-3.3750433111,1.1420015288 H,0,1.6168708133,-2.3107507245,-1.174404632 H,0,0.2306717295,-3.3750388866,-1.1422017933 C,0,1.0150316766,0.3817808105,0.6968749831 H,0,1.8046473835,0.0223332431,1.3428752365 C,0,1.0149296322,0.3819139103,-0.6970746342 H,0,1.8046834814,0.0228567266,-1.343107764 H,0,-0.2387683852,-1.1861271011,-2.4403272392 H,0,-0.2395645288,-1.1855374212,2.4401810431 C,0,-1.4725406142,-0.9887142979,-0.7018397531 H,0,-2.27927325,-0.500367433,-1.2417955208 C,0,-1.4728386061,-0.9885133512,0.7012495491 H,0,-2.2797839444,-0.4999498723,1.2406860744 C,0,0.1411709144,1.4899681587,-1.1417290591 C,0,0.1414279869,1.4897830854,1.1419011904 O,0,-0.0908228637,1.9132928883,-2.2422426022 O,0,-0.090267566,1.9129684336,2.242531755 O,0,-0.4551608865,2.0381818541,0.0001962554 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5582 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0951 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.098 calculate D2E/DX2 analytically ! ! R5 R(2,9) 2.2685 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0875 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.3912 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R9 R(3,11) 2.2683 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.0875 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.3912 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0951 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.098 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0817 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3939 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4795 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0817 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.4795 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0867 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4031 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0867 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.2017 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.4001 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2017 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.4001 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 112.7743 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.5385 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 106.9911 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 111.1991 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 109.3046 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 105.6911 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 94.3112 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 116.6244 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 119.5988 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 98.6378 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 98.9852 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 118.9701 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 94.3052 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 116.6244 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 119.6079 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 98.6436 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 98.9805 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 118.9632 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 112.7717 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 111.2018 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 109.3038 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 110.532 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 106.9994 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 105.6904 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 89.7477 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 107.1447 calculate D2E/DX2 analytically ! ! A27 A(2,9,20) 97.8683 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 126.6775 calculate D2E/DX2 analytically ! ! A29 A(10,9,20) 120.0178 calculate D2E/DX2 analytically ! ! A30 A(11,9,20) 107.4985 calculate D2E/DX2 analytically ! ! A31 A(3,11,9) 107.1397 calculate D2E/DX2 analytically ! ! A32 A(3,11,12) 89.7522 calculate D2E/DX2 analytically ! ! A33 A(3,11,19) 97.8897 calculate D2E/DX2 analytically ! ! A34 A(9,11,12) 126.6678 calculate D2E/DX2 analytically ! ! A35 A(9,11,19) 107.497 calculate D2E/DX2 analytically ! ! A36 A(12,11,19) 120.0199 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 120.0897 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 118.5113 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 119.7798 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 118.5067 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 120.0968 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 119.7777 calculate D2E/DX2 analytically ! ! A43 A(11,19,21) 130.7726 calculate D2E/DX2 analytically ! ! A44 A(11,19,23) 107.4379 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 121.7877 calculate D2E/DX2 analytically ! ! A46 A(9,20,22) 130.7727 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 107.4376 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 121.7879 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 109.2839 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -69.3485 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -171.2523 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 33.5339 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 55.828 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -46.0758 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 158.7105 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 170.4399 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 68.5362 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -86.6776 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -0.0428 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 124.7656 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -118.9244 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -124.8597 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) -0.0513 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 116.2587 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 118.8306 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -116.361 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) -0.051 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -64.0047 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 64.5846 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,20) 175.7025 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,10) 53.7715 calculate D2E/DX2 analytically ! ! D23 D(14,2,9,11) -177.6392 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,20) -66.5213 calculate D2E/DX2 analytically ! ! D25 D(17,2,9,10) 175.1048 calculate D2E/DX2 analytically ! ! D26 D(17,2,9,11) -56.3059 calculate D2E/DX2 analytically ! ! D27 D(17,2,9,20) 54.812 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,15) -35.3965 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,18) 159.135 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,15) 64.8189 calculate D2E/DX2 analytically ! ! D31 D(9,2,17,18) -100.6496 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,15) 169.9684 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,18) 4.4999 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 69.4083 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -55.7649 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) -170.3773 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) 171.3155 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 46.1423 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -68.4701 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -33.467 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) -158.6401 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 86.7475 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -64.5488 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 64.0308 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,19) -175.6719 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,9) 177.6753 calculate D2E/DX2 analytically ! ! D47 D(13,3,11,12) -53.7451 calculate D2E/DX2 analytically ! ! D48 D(13,3,11,19) 66.5522 calculate D2E/DX2 analytically ! ! D49 D(15,3,11,9) 56.3489 calculate D2E/DX2 analytically ! ! D50 D(15,3,11,12) -175.0715 calculate D2E/DX2 analytically ! ! D51 D(15,3,11,19) -54.7742 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,16) -159.1487 calculate D2E/DX2 analytically ! ! D53 D(4,3,15,17) 35.384 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,16) 100.6434 calculate D2E/DX2 analytically ! ! D55 D(11,3,15,17) -64.8239 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,16) -4.5079 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,17) -169.9752 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) -0.0251 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) -102.967 calculate D2E/DX2 analytically ! ! D60 D(2,9,11,19) 104.3243 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,3) 102.9195 calculate D2E/DX2 analytically ! ! D62 D(10,9,11,12) -0.0224 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,19) -152.7311 calculate D2E/DX2 analytically ! ! D64 D(20,9,11,3) -104.3531 calculate D2E/DX2 analytically ! ! D65 D(20,9,11,12) 152.705 calculate D2E/DX2 analytically ! ! D66 D(20,9,11,19) -0.0037 calculate D2E/DX2 analytically ! ! D67 D(2,9,20,22) 74.2177 calculate D2E/DX2 analytically ! ! D68 D(2,9,20,23) -105.2901 calculate D2E/DX2 analytically ! ! D69 D(10,9,20,22) -20.0669 calculate D2E/DX2 analytically ! ! D70 D(10,9,20,23) 160.4253 calculate D2E/DX2 analytically ! ! D71 D(11,9,20,22) -174.9524 calculate D2E/DX2 analytically ! ! D72 D(11,9,20,23) 5.5399 calculate D2E/DX2 analytically ! ! D73 D(3,11,19,21) -74.2074 calculate D2E/DX2 analytically ! ! D74 D(3,11,19,23) 105.2988 calculate D2E/DX2 analytically ! ! D75 D(9,11,19,21) 174.96 calculate D2E/DX2 analytically ! ! D76 D(9,11,19,23) -5.5337 calculate D2E/DX2 analytically ! ! D77 D(12,11,19,21) 20.0955 calculate D2E/DX2 analytically ! ! D78 D(12,11,19,23) -160.3982 calculate D2E/DX2 analytically ! ! D79 D(3,15,17,2) -0.0063 calculate D2E/DX2 analytically ! ! D80 D(3,15,17,18) 165.5097 calculate D2E/DX2 analytically ! ! D81 D(16,15,17,2) -165.5198 calculate D2E/DX2 analytically ! ! D82 D(16,15,17,18) -0.0037 calculate D2E/DX2 analytically ! ! D83 D(11,19,23,20) 9.1487 calculate D2E/DX2 analytically ! ! D84 D(21,19,23,20) -171.2912 calculate D2E/DX2 analytically ! ! D85 D(9,20,23,19) -9.151 calculate D2E/DX2 analytically ! ! D86 D(22,20,23,19) 171.2876 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 0.599413 -2.407240 0.779340 2 6 0 -0.302054 -1.339898 1.365520 3 6 0 -0.301454 -1.340156 -1.365627 4 6 0 0.600219 -2.407013 -0.778891 5 1 0 1.615760 -2.312002 1.175884 6 1 0 0.228628 -3.375043 1.142002 7 1 0 1.616871 -2.310751 -1.174405 8 1 0 0.230672 -3.375039 -1.142202 9 6 0 1.015032 0.381781 0.696875 10 1 0 1.804647 0.022333 1.342875 11 6 0 1.014930 0.381914 -0.697075 12 1 0 1.804683 0.022857 -1.343108 13 1 0 -0.238768 -1.186127 -2.440327 14 1 0 -0.239565 -1.185537 2.440181 15 6 0 -1.472541 -0.988714 -0.701840 16 1 0 -2.279273 -0.500367 -1.241796 17 6 0 -1.472839 -0.988513 0.701250 18 1 0 -2.279784 -0.499950 1.240686 19 6 0 0.141171 1.489968 -1.141729 20 6 0 0.141428 1.489783 1.141901 21 8 0 -0.090823 1.913293 -2.242243 22 8 0 -0.090268 1.912968 2.242532 23 8 0 -0.455161 2.038182 0.000196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515081 0.000000 3 C 2.559514 2.731147 0.000000 4 C 1.558231 2.559556 1.515077 0.000000 5 H 1.095116 2.158462 3.328584 2.204880 0.000000 6 H 1.098020 2.115041 3.272607 2.182886 1.747953 7 H 2.204914 3.328069 2.158377 1.095116 2.350289 8 H 2.182871 3.273265 2.115142 1.098014 2.902075 9 C 2.821024 2.268475 2.992008 3.182346 2.801212 10 H 2.770016 2.508860 3.691615 3.443002 2.347911 11 C 3.183054 2.992220 2.268337 2.820778 3.335589 12 H 3.444246 3.692169 2.508809 2.770080 3.439851 13 H 3.543998 3.809478 1.087490 2.225945 4.217091 14 H 2.225946 1.087488 3.809450 3.543962 2.511891 15 C 2.915322 2.401529 1.391247 2.512736 3.848966 16 H 4.000998 3.378210 2.152289 3.484401 4.929349 17 C 2.512591 1.391209 2.401619 2.915566 3.393574 18 H 3.484304 2.152327 3.378255 4.001250 4.296859 19 C 4.369065 3.806690 2.873264 3.940665 4.690493 20 C 3.940558 2.872939 3.806888 4.368632 4.077791 21 O 5.317273 4.862491 3.376055 4.613456 5.696414 22 O 4.613111 3.375670 4.862739 5.316766 4.679598 23 O 4.634757 3.646776 3.647227 4.634712 4.959340 6 7 8 9 10 6 H 0.000000 7 H 2.902701 0.000000 8 H 2.284204 1.747940 0.000000 9 C 3.863974 3.333710 4.255716 0.000000 10 H 3.750514 3.437330 4.493901 1.081671 0.000000 11 C 4.256195 2.800111 3.863663 1.393950 2.216833 12 H 4.495047 2.347223 3.750143 2.216733 2.685983 13 H 4.224085 2.512118 2.587825 3.724565 4.466379 14 H 2.588129 4.216359 4.224749 2.658875 2.615690 15 C 3.462411 3.393459 2.964692 3.165861 3.992873 16 H 4.498424 4.296739 3.817523 3.922891 4.861291 17 C 2.963912 3.848726 3.463490 2.840286 3.489328 18 H 3.816809 4.929055 4.499631 3.453837 4.118956 19 C 5.375073 4.077281 4.865830 2.317796 3.330820 20 C 4.865608 4.688951 5.375089 1.479493 2.227128 21 O 6.286625 4.679641 5.411091 3.493831 4.474551 22 O 5.410724 5.694697 6.286688 2.440344 2.823931 23 O 5.574432 4.958449 5.574800 2.321743 3.312577 11 12 13 14 15 11 C 0.000000 12 H 1.081662 0.000000 13 H 2.658842 2.615574 0.000000 14 H 3.724652 4.466815 4.880508 0.000000 15 C 2.840097 3.489226 2.140912 3.381015 0.000000 16 H 3.453536 4.118584 2.463819 4.264601 1.086670 17 C 3.165813 3.993046 3.381048 2.140950 1.403089 18 H 3.922721 4.861295 4.264557 2.464004 2.159615 19 C 1.479512 2.227160 2.998699 4.487022 2.990223 20 C 2.317803 3.330700 4.487472 2.998004 3.485287 21 O 2.440359 2.824028 3.109265 5.616936 3.564215 22 O 3.493834 4.474391 5.617438 3.108391 4.358872 23 O 2.321761 3.312536 4.049586 4.048750 3.269559 16 17 18 19 20 16 H 0.000000 17 C 2.159641 0.000000 18 H 2.482482 1.086668 0.000000 19 C 3.135283 3.484891 3.936585 0.000000 20 C 3.937322 2.990315 3.135453 2.283630 0.000000 21 O 3.408220 4.358279 4.769285 1.201730 3.418440 22 O 4.770374 3.564499 3.408790 3.418437 1.201731 23 O 3.363653 3.269255 3.363061 1.400051 1.400053 21 22 23 21 O 0.000000 22 O 4.484774 0.000000 23 O 2.275274 2.275279 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.397561 0.779316 0.579637 2 6 0 -1.310826 1.365461 -0.298379 3 6 0 -1.311056 -1.365686 -0.297624 4 6 0 -2.397328 -0.778914 0.580539 5 1 0 -2.324512 1.175922 1.597795 6 1 0 -3.357055 1.141941 0.187816 7 1 0 -2.323250 -1.174367 1.599071 8 1 0 -3.357061 -1.142262 0.189994 9 6 0 0.381736 0.696921 1.055973 10 1 0 0.005147 1.342962 1.837525 11 6 0 0.381892 -0.697028 1.055956 12 1 0 0.005710 -1.343021 1.837731 13 1 0 -1.158414 -2.440380 -0.231531 14 1 0 -1.157881 2.440129 -0.232601 15 6 0 -0.934173 -0.701961 -1.460808 16 1 0 -0.428344 -1.241956 -2.256669 17 6 0 -0.933987 0.701128 -1.461184 18 1 0 -0.427953 1.240525 -2.257317 19 6 0 1.508741 -1.141716 0.206591 20 6 0 1.508516 1.141915 0.206710 21 8 0 1.937040 -2.242236 -0.016053 22 8 0 1.936636 2.242538 -0.015768 23 8 0 2.069810 0.000184 -0.377713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240516 0.8476900 0.6466786 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 813.3593263672 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= 215 RedAO= T EigKep= 8.25D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational\TS New\Part3 Endo TS 631 new.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -612.683396775 A.U. after 1 cycles NFock= 1 Conv=0.61D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 1.76D+02 8.45D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.25D+01 6.82D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 6.44D-01 1.30D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 5.67D-03 1.59D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.18D-05 5.88D-04. 60 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.06D-08 1.65D-05. 4 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 7.68D-12 3.12D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 7.21D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 412 with 72 vectors. Isotropic polarizability for W= 0.000000 110.24 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.