Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8264. 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 24-Feb-2016 ****************************************** %chk=C:\G09W\Scratch\exo ts final 7.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-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 0.10343 1.413 -1.08121 C 0.64819 0.03734 -0.65412 C 0.64819 0.03734 0.65412 C 0.10343 1.413 1.08121 O -0.13394 2.58123 0. O 0.0196 2.12022 2.10098 O 0.0196 2.12022 -2.10098 C -1.38119 -1.2541 0.81741 C -0.16062 -1.76707 1.61844 C -0.16062 -1.76707 -1.61844 C -1.38119 -1.2541 -0.81741 H -1.86296 -2.18969 1.19644 H -1.93838 -0.38245 1.24184 H -1.86296 -2.18969 -1.19644 H -1.93838 -0.38245 -1.24184 C 0.76541 -2.39215 0.6457 C 0.76541 -2.39215 -0.8043 H -0.21745 -1.68633 -2.69536 H -0.21745 -1.68633 2.69536 H 1.14639 -3.11405 -1.5317 H 1.14639 -3.11405 1.37311 H 1.67604 0.01747 -0.95078 H 1.67604 0.01747 0.95078 Add virtual bond connecting atoms C9 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C10 and C2 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.6094 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.2438 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3082 calculate D2E/DX2 analytically ! ! R5 R(2,10) 2.2 calculate D2E/DX2 analytically ! ! R6 R(2,22) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.54 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,23) 1.07 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.6094 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.2438 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.5474 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.6348 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.1185 calculate D2E/DX2 analytically ! ! R15 R(8,13) 1.1182 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.4814 calculate D2E/DX2 analytically ! ! R17 R(9,19) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.5474 calculate D2E/DX2 analytically ! ! R19 R(10,17) 1.3824 calculate D2E/DX2 analytically ! ! R20 R(10,18) 1.0814 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.1185 calculate D2E/DX2 analytically ! ! R22 R(11,15) 1.1182 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.45 calculate D2E/DX2 analytically ! ! R24 R(16,21) 1.0933 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0933 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.9496 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 139.3862 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 97.3618 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 106.1008 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 118.7544 calculate D2E/DX2 analytically ! ! A6 A(1,2,22) 106.2305 calculate D2E/DX2 analytically ! ! A7 A(3,2,10) 115.9973 calculate D2E/DX2 analytically ! ! A8 A(3,2,22) 106.0965 calculate D2E/DX2 analytically ! ! A9 A(10,2,22) 102.4976 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 106.1008 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 115.9973 calculate D2E/DX2 analytically ! ! A12 A(2,3,23) 106.0965 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 118.7544 calculate D2E/DX2 analytically ! ! A14 A(4,3,23) 106.2305 calculate D2E/DX2 analytically ! ! A15 A(9,3,23) 102.4976 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 120.9496 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 139.3862 calculate D2E/DX2 analytically ! ! A18 A(5,4,6) 97.3618 calculate D2E/DX2 analytically ! ! A19 A(1,5,4) 84.4146 calculate D2E/DX2 analytically ! ! A20 A(9,8,11) 121.1745 calculate D2E/DX2 analytically ! ! A21 A(9,8,12) 83.5145 calculate D2E/DX2 analytically ! ! A22 A(9,8,13) 117.0626 calculate D2E/DX2 analytically ! ! A23 A(11,8,12) 109.8079 calculate D2E/DX2 analytically ! ! A24 A(11,8,13) 112.3062 calculate D2E/DX2 analytically ! ! A25 A(12,8,13) 107.9858 calculate D2E/DX2 analytically ! ! A26 A(3,9,8) 77.9476 calculate D2E/DX2 analytically ! ! A27 A(3,9,16) 80.1214 calculate D2E/DX2 analytically ! ! A28 A(3,9,19) 113.2396 calculate D2E/DX2 analytically ! ! A29 A(8,9,16) 107.0398 calculate D2E/DX2 analytically ! ! A30 A(8,9,19) 116.6978 calculate D2E/DX2 analytically ! ! A31 A(16,9,19) 135.9108 calculate D2E/DX2 analytically ! ! A32 A(2,10,11) 77.9476 calculate D2E/DX2 analytically ! ! A33 A(2,10,17) 82.3249 calculate D2E/DX2 analytically ! ! A34 A(2,10,18) 113.2396 calculate D2E/DX2 analytically ! ! A35 A(11,10,17) 111.9253 calculate D2E/DX2 analytically ! ! A36 A(11,10,18) 116.6978 calculate D2E/DX2 analytically ! ! A37 A(17,10,18) 130.9522 calculate D2E/DX2 analytically ! ! A38 A(8,11,10) 121.1745 calculate D2E/DX2 analytically ! ! A39 A(8,11,14) 109.8079 calculate D2E/DX2 analytically ! ! A40 A(8,11,15) 112.3062 calculate D2E/DX2 analytically ! ! A41 A(10,11,14) 83.5145 calculate D2E/DX2 analytically ! ! A42 A(10,11,15) 117.0626 calculate D2E/DX2 analytically ! ! A43 A(14,11,15) 107.9858 calculate D2E/DX2 analytically ! ! A44 A(9,16,17) 131.0445 calculate D2E/DX2 analytically ! ! A45 A(9,16,21) 93.4144 calculate D2E/DX2 analytically ! ! A46 A(17,16,21) 131.7055 calculate D2E/DX2 analytically ! ! A47 A(10,17,16) 126.081 calculate D2E/DX2 analytically ! ! A48 A(10,17,20) 98.0562 calculate D2E/DX2 analytically ! ! A49 A(16,17,20) 131.7055 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 8.7269 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,10) 141.4754 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,22) -103.8909 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 166.9783 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,10) -60.2732 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,22) 54.3606 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) -11.3499 calculate D2E/DX2 analytically ! ! D8 D(7,1,5,4) -177.274 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 134.2531 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,23) -112.7108 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,4) -134.2531 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,23) 113.0362 calculate D2E/DX2 analytically ! ! D15 D(22,2,3,4) 112.7108 calculate D2E/DX2 analytically ! ! D16 D(22,2,3,9) -113.0362 calculate D2E/DX2 analytically ! ! D17 D(22,2,3,23) 0.0 calculate D2E/DX2 analytically ! ! D18 D(1,2,10,11) -67.2807 calculate D2E/DX2 analytically ! ! D19 D(1,2,10,17) 178.2605 calculate D2E/DX2 analytically ! ! D20 D(1,2,10,18) 46.8169 calculate D2E/DX2 analytically ! ! D21 D(3,2,10,11) 61.0021 calculate D2E/DX2 analytically ! ! D22 D(3,2,10,17) -53.4567 calculate D2E/DX2 analytically ! ! D23 D(3,2,10,18) 175.0996 calculate D2E/DX2 analytically ! ! D24 D(22,2,10,11) 176.0925 calculate D2E/DX2 analytically ! ! D25 D(22,2,10,17) 61.6337 calculate D2E/DX2 analytically ! ! D26 D(22,2,10,18) -69.8099 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,5) -8.7269 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,6) -166.9783 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,5) -141.4754 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) 60.2732 calculate D2E/DX2 analytically ! ! D31 D(23,3,4,5) 103.8909 calculate D2E/DX2 analytically ! ! D32 D(23,3,4,6) -54.3606 calculate D2E/DX2 analytically ! ! D33 D(2,3,9,8) -61.0021 calculate D2E/DX2 analytically ! ! D34 D(2,3,9,16) 48.956 calculate D2E/DX2 analytically ! ! D35 D(2,3,9,19) -175.0996 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,8) 67.2807 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,16) 177.2388 calculate D2E/DX2 analytically ! ! D38 D(4,3,9,19) -46.8169 calculate D2E/DX2 analytically ! ! D39 D(23,3,9,8) -176.0925 calculate D2E/DX2 analytically ! ! D40 D(23,3,9,16) -66.1344 calculate D2E/DX2 analytically ! ! D41 D(23,3,9,19) 69.8099 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,1) 11.3499 calculate D2E/DX2 analytically ! ! D43 D(6,4,5,1) 177.274 calculate D2E/DX2 analytically ! ! D44 D(11,8,9,3) 66.7541 calculate D2E/DX2 analytically ! ! D45 D(11,8,9,16) -8.8321 calculate D2E/DX2 analytically ! ! D46 D(11,8,9,19) 176.8898 calculate D2E/DX2 analytically ! ! D47 D(12,8,9,3) 176.0128 calculate D2E/DX2 analytically ! ! D48 D(12,8,9,16) 100.4265 calculate D2E/DX2 analytically ! ! D49 D(12,8,9,19) -73.8516 calculate D2E/DX2 analytically ! ! D50 D(13,8,9,3) -77.0753 calculate D2E/DX2 analytically ! ! D51 D(13,8,9,16) -152.6616 calculate D2E/DX2 analytically ! ! D52 D(13,8,9,19) 33.0603 calculate D2E/DX2 analytically ! ! D53 D(9,8,11,10) 0.0 calculate D2E/DX2 analytically ! ! D54 D(9,8,11,14) 94.4503 calculate D2E/DX2 analytically ! ! D55 D(9,8,11,15) -145.3835 calculate D2E/DX2 analytically ! ! D56 D(12,8,11,10) -94.4503 calculate D2E/DX2 analytically ! ! D57 D(12,8,11,14) 0.0 calculate D2E/DX2 analytically ! ! D58 D(12,8,11,15) 120.1662 calculate D2E/DX2 analytically ! ! D59 D(13,8,11,10) 145.3835 calculate D2E/DX2 analytically ! ! D60 D(13,8,11,14) -120.1662 calculate D2E/DX2 analytically ! ! D61 D(13,8,11,15) 0.0 calculate D2E/DX2 analytically ! ! D62 D(3,9,16,17) -64.0037 calculate D2E/DX2 analytically ! ! D63 D(3,9,16,21) 136.6638 calculate D2E/DX2 analytically ! ! D64 D(8,9,16,17) 10.0311 calculate D2E/DX2 analytically ! ! D65 D(8,9,16,21) -149.3014 calculate D2E/DX2 analytically ! ! D66 D(19,9,16,17) -177.3239 calculate D2E/DX2 analytically ! ! D67 D(19,9,16,21) 23.3436 calculate D2E/DX2 analytically ! ! D68 D(2,10,11,8) -66.7541 calculate D2E/DX2 analytically ! ! D69 D(2,10,11,14) -176.0128 calculate D2E/DX2 analytically ! ! D70 D(2,10,11,15) 77.0753 calculate D2E/DX2 analytically ! ! D71 D(17,10,11,8) 9.763 calculate D2E/DX2 analytically ! ! D72 D(17,10,11,14) -99.4957 calculate D2E/DX2 analytically ! ! D73 D(17,10,11,15) 153.5925 calculate D2E/DX2 analytically ! ! D74 D(18,10,11,8) -176.8898 calculate D2E/DX2 analytically ! ! D75 D(18,10,11,14) 73.8516 calculate D2E/DX2 analytically ! ! D76 D(18,10,11,15) -33.0603 calculate D2E/DX2 analytically ! ! D77 D(2,10,17,16) 63.3165 calculate D2E/DX2 analytically ! ! D78 D(2,10,17,20) -137.5278 calculate D2E/DX2 analytically ! ! D79 D(11,10,17,16) -10.3418 calculate D2E/DX2 analytically ! ! D80 D(11,10,17,20) 148.8138 calculate D2E/DX2 analytically ! ! D81 D(18,10,17,16) 177.5348 calculate D2E/DX2 analytically ! ! D82 D(18,10,17,20) -23.3095 calculate D2E/DX2 analytically ! ! D83 D(9,16,17,10) 0.0 calculate D2E/DX2 analytically ! ! D84 D(9,16,17,20) -151.8414 calculate D2E/DX2 analytically ! ! D85 D(21,16,17,10) 151.8414 calculate D2E/DX2 analytically ! ! D86 D(21,16,17,20) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.103431 1.413004 -1.081206 2 6 0 0.648185 0.037344 -0.654120 3 6 0 0.648185 0.037344 0.654120 4 6 0 0.103431 1.413004 1.081206 5 8 0 -0.133943 2.581230 0.000000 6 8 0 0.019598 2.120216 2.100977 7 8 0 0.019598 2.120216 -2.100977 8 6 0 -1.381191 -1.254105 0.817412 9 6 0 -0.160618 -1.767073 1.618442 10 6 0 -0.160618 -1.767073 -1.618442 11 6 0 -1.381191 -1.254105 -0.817412 12 1 0 -1.862962 -2.189691 1.196442 13 1 0 -1.938384 -0.382445 1.241835 14 1 0 -1.862962 -2.189691 -1.196442 15 1 0 -1.938384 -0.382445 -1.241835 16 6 0 0.765415 -2.392145 0.645704 17 6 0 0.765415 -2.392145 -0.804296 18 1 0 -0.217447 -1.686329 -2.695359 19 1 0 -0.217447 -1.686329 2.695359 20 1 0 1.146386 -3.114048 -1.531698 21 1 0 1.146386 -3.114048 1.373105 22 1 0 1.676045 0.017474 -0.950784 23 1 0 1.676045 0.017474 0.950784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.280472 1.308240 0.000000 4 C 2.162411 2.280472 1.540000 0.000000 5 O 1.609380 2.740612 2.740612 1.609380 0.000000 6 O 3.260899 3.510561 2.612829 1.243829 2.156435 7 O 1.243829 2.612829 3.510561 3.260899 2.156435 8 C 3.594763 2.819861 2.410990 3.063847 4.115044 9 C 4.179798 3.012411 2.200000 3.235929 4.639807 10 C 3.235929 2.200000 3.012411 4.179798 4.639807 11 C 3.063847 2.410990 2.819861 3.594763 4.115044 12 H 4.694016 3.832770 3.399950 4.106019 5.213700 13 H 3.576194 3.234379 2.685512 2.723683 3.685313 14 H 4.106019 3.399950 3.832770 4.694016 5.213700 15 H 2.723683 2.685512 3.234379 3.576194 3.685313 16 C 4.230792 2.757844 2.432330 3.886778 5.095119 17 C 3.872217 2.436948 2.836043 4.297965 5.117636 18 H 3.509176 2.808385 3.865149 4.896046 5.048167 19 H 4.896046 3.865149 2.808385 3.509176 5.048167 20 H 4.667429 3.309020 3.867463 5.330030 6.035025 21 H 5.254102 3.780094 3.270537 4.654799 5.996736 22 H 2.106568 1.070000 1.905940 2.923970 3.279160 23 H 2.923970 1.905940 1.070000 2.106568 3.279160 6 7 8 9 10 6 O 0.000000 7 O 4.201954 0.000000 8 C 3.872440 4.676029 0.000000 9 C 3.921267 5.383082 1.547445 0.000000 10 C 5.383082 3.921267 2.772422 3.236884 0.000000 11 C 4.676029 3.872440 1.634825 2.772422 1.547445 12 H 4.789313 5.743893 1.118520 1.804069 3.316648 13 H 3.291677 4.612093 1.118208 2.284618 3.641268 14 H 5.743893 4.789313 2.272231 3.316648 1.804069 15 H 4.612093 3.291677 2.304508 3.641268 2.284618 16 C 4.799528 5.334970 2.435680 1.481375 2.524798 17 C 5.418327 4.753844 2.921129 2.667942 1.382420 18 H 6.127872 3.859957 3.725679 4.314931 1.081434 19 H 3.859957 6.127872 2.251178 1.081434 4.314931 20 H 6.470201 5.384352 3.919994 3.666876 1.878862 21 H 5.403422 6.382508 3.186978 1.892826 3.531565 22 H 4.059382 2.913466 3.753682 3.627514 2.646452 23 H 2.913466 4.059382 3.313819 2.646452 3.627514 11 12 13 14 15 11 C 0.000000 12 H 2.272231 0.000000 13 H 2.304508 1.809388 0.000000 14 H 1.118520 2.392884 3.035954 0.000000 15 H 1.118208 3.035954 2.483671 1.809388 0.000000 16 C 2.836153 2.693077 3.421227 3.216031 3.861635 17 C 2.429656 3.309427 3.941583 2.665170 3.397184 18 H 2.251178 4.255257 4.490350 2.282071 2.602781 19 H 3.725679 2.282071 2.602781 4.255257 4.490350 20 H 3.218422 4.165736 4.966885 3.165914 4.130554 21 H 3.827062 3.153066 4.122461 4.063642 4.880099 22 H 3.313819 4.691133 4.246365 4.178097 3.648115 23 H 3.753682 4.178097 3.648115 4.691133 4.246365 16 17 18 19 20 16 C 0.000000 17 C 1.450000 0.000000 18 H 3.553434 2.245064 0.000000 19 H 2.380185 3.702943 5.390719 0.000000 20 H 2.325373 1.093341 2.291840 4.665451 0.000000 21 H 1.093341 2.325373 4.522259 2.376295 2.904803 22 H 3.030559 2.580111 3.087361 4.447765 3.228689 23 H 2.593952 3.117021 4.447765 3.087361 4.031090 21 22 23 21 H 0.000000 22 H 3.935407 0.000000 23 H 3.203954 1.901567 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 -1.477763 -1.097386 -0.098699 2 6 0 -0.121579 -0.651192 -0.675999 3 6 0 -0.145308 0.656771 -0.688655 4 6 0 -1.516985 1.064568 -0.119617 5 8 0 -2.660275 -0.034976 0.152405 6 8 0 -2.240703 2.072283 -0.030990 7 8 0 -2.164487 -2.128783 0.009658 8 6 0 1.184460 0.863579 1.311801 9 6 0 1.657585 1.661376 0.073150 10 6 0 1.716296 -1.574823 0.104462 11 6 0 1.214113 -0.770901 1.327615 12 1 0 2.122734 1.264147 1.770357 13 1 0 0.316898 1.277877 1.882836 14 1 0 2.166137 -1.128231 1.793504 15 1 0 0.361947 -1.205269 1.906862 16 6 0 2.281007 0.690750 -0.856206 17 6 0 2.307307 -0.758943 -0.842179 18 1 0 1.656285 -2.652391 0.173370 19 1 0 1.558507 2.737189 0.121222 20 1 0 3.034291 -1.477072 -1.231000 21 1 0 2.981603 1.427118 -1.259100 22 1 0 -0.117491 -0.957763 -1.701132 23 1 0 -0.151982 0.943402 -1.719527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2903648 0.7458127 0.5732410 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.0823204523 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.306761144636 A.U. after 18 cycles NFock= 17 Conv=0.58D-08 -V/T= 1.0066 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=9.93D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.41D-03 Max=3.83D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.68D-04 Max=1.09D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.80D-04 Max=2.20D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.71D-05 Max=5.00D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.92D-06 Max=9.86D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.66D-06 Max=1.87D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=3.52D-07 Max=3.76D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 59 RMS=8.20D-08 Max=1.23D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 20 RMS=2.02D-08 Max=3.94D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.38D-09 Max=7.02D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.50692 -1.42183 -1.40711 -1.30806 -1.22003 Alpha occ. eigenvalues -- -1.21435 -1.13729 -0.92238 -0.90592 -0.86360 Alpha occ. eigenvalues -- -0.83573 -0.73860 -0.66658 -0.66137 -0.65073 Alpha occ. eigenvalues -- -0.62406 -0.60030 -0.58664 -0.58236 -0.56381 Alpha occ. eigenvalues -- -0.55015 -0.53255 -0.52865 -0.50490 -0.48729 Alpha occ. eigenvalues -- -0.48330 -0.48185 -0.44522 -0.42722 -0.42534 Alpha occ. eigenvalues -- -0.42121 -0.39521 -0.35811 -0.33572 Alpha virt. eigenvalues -- -0.05242 -0.03264 0.02362 0.02457 0.04029 Alpha virt. eigenvalues -- 0.04977 0.08319 0.08756 0.08984 0.09338 Alpha virt. eigenvalues -- 0.10624 0.11090 0.12507 0.12580 0.12860 Alpha virt. eigenvalues -- 0.13946 0.14239 0.14371 0.14736 0.14979 Alpha virt. eigenvalues -- 0.15108 0.15463 0.16182 0.16901 0.17588 Alpha virt. eigenvalues -- 0.18106 0.22236 0.23826 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.764489 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.143620 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.137356 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.764467 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.294339 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.249415 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.249529 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.150534 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.060970 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.056213 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.143164 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.931257 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.882117 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.931258 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.880238 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.143098 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.142247 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831542 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.815978 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.857509 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.867043 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.850992 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.852622 Mulliken charges: 1 1 C 0.235511 2 C -0.143620 3 C -0.137356 4 C 0.235533 5 O -0.294339 6 O -0.249415 7 O -0.249529 8 C -0.150534 9 C -0.060970 10 C -0.056213 11 C -0.143164 12 H 0.068743 13 H 0.117883 14 H 0.068742 15 H 0.119762 16 C -0.143098 17 C -0.142247 18 H 0.168458 19 H 0.184022 20 H 0.142491 21 H 0.132957 22 H 0.149008 23 H 0.147378 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.235511 2 C 0.005388 3 C 0.010021 4 C 0.235533 5 O -0.294339 6 O -0.249415 7 O -0.249529 8 C 0.036092 9 C 0.123052 10 C 0.112244 11 C 0.045340 16 C -0.010141 17 C 0.000244 APT charges: 1 1 C 0.235511 2 C -0.143620 3 C -0.137356 4 C 0.235533 5 O -0.294339 6 O -0.249415 7 O -0.249529 8 C -0.150534 9 C -0.060970 10 C -0.056213 11 C -0.143164 12 H 0.068743 13 H 0.117883 14 H 0.068742 15 H 0.119762 16 C -0.143098 17 C -0.142247 18 H 0.168458 19 H 0.184022 20 H 0.142491 21 H 0.132957 22 H 0.149008 23 H 0.147378 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.235511 2 C 0.005388 3 C 0.010021 4 C 0.235533 5 O -0.294339 6 O -0.249415 7 O -0.249529 8 C 0.036092 9 C 0.123052 10 C 0.112244 11 C 0.045340 16 C -0.010141 17 C 0.000244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.0884 Y= 0.2662 Z= -0.6255 Tot= 8.1169 N-N= 4.590823204523D+02 E-N=-8.215876193210D+02 KE=-4.637467459210D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.734 -0.208 131.286 -14.454 0.687 49.680 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.015439154 0.113639949 -0.051768077 2 6 -0.011893974 0.091214176 -0.133865381 3 6 -0.011382601 0.085473544 0.135242409 4 6 -0.016274413 0.114155538 0.051275269 5 8 0.031746558 -0.204886127 0.000392189 6 8 0.004477140 -0.060814190 -0.015944690 7 8 0.004344392 -0.060674460 0.016196195 8 6 -0.000055265 -0.035962840 -0.020033178 9 6 0.025227136 0.046135587 -0.156758297 10 6 -0.016767529 0.073138957 0.088312388 11 6 -0.000610643 -0.035596072 0.022292740 12 1 -0.036497088 -0.005583634 -0.015329718 13 1 0.010665988 0.000018757 -0.007525457 14 1 -0.036601920 -0.005283670 0.015544445 15 1 0.011154800 -0.000015746 0.007495630 16 6 -0.059330851 -0.005895351 0.038461148 17 6 -0.028175810 -0.027933762 0.032592148 18 1 0.005524025 -0.001245402 -0.006446856 19 1 0.012180261 -0.005535615 0.001666982 20 1 0.039614798 -0.016045949 0.019209633 21 1 0.038062203 -0.016041400 -0.021025287 22 1 0.024927885 -0.021375521 -0.046593517 23 1 0.025104061 -0.020886771 0.046609283 ------------------------------------------------------------------- Cartesian Forces: Max 0.204886127 RMS 0.054016886 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.136187675 RMS 0.028113992 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 --- -0.06690 -0.03612 0.00151 0.00345 0.00379 Eigenvalues --- 0.00505 0.00596 0.00844 0.00981 0.01256 Eigenvalues --- 0.01618 0.01787 0.01933 0.02301 0.02349 Eigenvalues --- 0.02705 0.02933 0.03179 0.03500 0.03553 Eigenvalues --- 0.03763 0.03982 0.04421 0.04770 0.04854 Eigenvalues --- 0.05144 0.06416 0.06982 0.07203 0.07774 Eigenvalues --- 0.08799 0.09427 0.09869 0.10483 0.11262 Eigenvalues --- 0.11389 0.13714 0.13831 0.14919 0.15767 Eigenvalues --- 0.18408 0.26279 0.27058 0.28693 0.29886 Eigenvalues --- 0.31743 0.32027 0.32072 0.33515 0.34762 Eigenvalues --- 0.36119 0.36766 0.37626 0.38080 0.39073 Eigenvalues --- 0.39929 0.40350 0.41102 0.42994 0.59997 Eigenvalues --- 0.78673 1.06294 1.07695 Eigenvectors required to have negative eigenvalues: R8 R5 D64 D79 R16 1 -0.50817 -0.46146 0.19156 -0.18527 0.17821 R23 D71 D45 D80 D65 1 -0.17819 0.17498 -0.17100 -0.12652 0.12499 RFO step: Lambda0=9.130354024D-04 Lambda=-2.55735679D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.293 Iteration 1 RMS(Cart)= 0.02966230 RMS(Int)= 0.00089679 Iteration 2 RMS(Cart)= 0.00093947 RMS(Int)= 0.00024132 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00024132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.04461 0.00000 -0.01042 -0.01127 2.89890 R2 3.04129 -0.05688 0.00000 -0.19724 -0.19775 2.84354 R3 2.35050 -0.04807 0.00000 0.00435 0.00435 2.35485 R4 2.47221 0.13619 0.00000 0.03442 0.03439 2.50661 R5 4.15740 0.00076 0.00000 -0.00038 -0.00034 4.15706 R6 2.02201 0.03726 0.00000 0.01331 0.01331 2.03531 R7 2.91018 -0.04340 0.00000 -0.04192 -0.04117 2.86901 R8 4.15740 -0.00272 0.00000 0.02861 0.02870 4.18609 R9 2.02201 0.03743 0.00000 0.01417 0.01417 2.03618 R10 3.04129 -0.05659 0.00000 0.05556 0.05626 3.09755 R11 2.35050 -0.04795 0.00000 -0.02531 -0.02531 2.32519 R12 2.92425 -0.00465 0.00000 -0.01033 -0.01039 2.91386 R13 3.08937 -0.06912 0.00000 -0.04946 -0.04958 3.03979 R14 2.11370 0.01520 0.00000 0.00850 0.00850 2.12220 R15 2.11311 -0.00816 0.00000 -0.00309 -0.00309 2.11002 R16 2.79939 -0.05635 0.00000 -0.04127 -0.04121 2.75818 R17 2.04361 0.00061 0.00000 0.00189 0.00189 2.04551 R18 2.92425 -0.00759 0.00000 -0.01166 -0.01171 2.91253 R19 2.61239 0.02435 0.00000 0.00377 0.00367 2.61607 R20 2.04361 0.00604 0.00000 0.00344 0.00344 2.04705 R21 2.11370 0.01492 0.00000 0.00812 0.00812 2.12182 R22 2.11311 -0.00842 0.00000 -0.00283 -0.00283 2.11028 R23 2.74010 -0.05995 0.00000 -0.02550 -0.02553 2.71457 R24 2.06612 0.00987 0.00000 0.00545 0.00545 2.07156 R25 2.06612 0.01162 0.00000 0.00480 0.00480 2.07091 A1 2.11097 -0.07204 0.00000 -0.00946 -0.01043 2.10053 A2 2.43275 -0.01154 0.00000 -0.06899 -0.06852 2.36422 A3 1.69928 0.08438 0.00000 0.07898 0.07968 1.77897 A4 1.85181 0.01421 0.00000 0.01410 0.01338 1.86518 A5 2.07266 0.00930 0.00000 -0.00291 -0.00266 2.06999 A6 1.85407 -0.00097 0.00000 0.00508 0.00499 1.85906 A7 2.02453 -0.03546 0.00000 -0.01995 -0.01949 2.00505 A8 1.85173 0.02203 0.00000 0.01936 0.01909 1.87082 A9 1.78892 -0.00508 0.00000 -0.01173 -0.01169 1.77723 A10 1.85181 0.01072 0.00000 0.00102 0.00129 1.85310 A11 2.02453 -0.03564 0.00000 -0.01911 -0.01924 2.00529 A12 1.85173 0.02504 0.00000 0.01583 0.01561 1.86734 A13 2.07266 0.01370 0.00000 0.00746 0.00740 2.08006 A14 1.85407 -0.00115 0.00000 0.00852 0.00836 1.86243 A15 1.78892 -0.00847 0.00000 -0.00983 -0.00972 1.77920 A16 2.11097 -0.07067 0.00000 -0.07708 -0.07577 2.03520 A17 2.43275 -0.01263 0.00000 0.06187 0.06131 2.49406 A18 1.69928 0.08393 0.00000 0.01802 0.01754 1.71683 A19 1.47331 0.11440 0.00000 0.06987 0.07006 1.54337 A20 2.11489 -0.00835 0.00000 -0.00588 -0.00581 2.10909 A21 1.45760 0.03190 0.00000 0.02429 0.02431 1.48191 A22 2.04313 -0.00165 0.00000 -0.00267 -0.00270 2.04042 A23 1.91651 -0.02285 0.00000 -0.01443 -0.01437 1.90214 A24 1.96011 0.00589 0.00000 0.00447 0.00438 1.96449 A25 1.88471 -0.00234 0.00000 -0.00340 -0.00342 1.88129 A26 1.36044 0.03485 0.00000 0.01498 0.01478 1.37522 A27 1.39838 0.02724 0.00000 0.01486 0.01464 1.41303 A28 1.97640 -0.03086 0.00000 -0.01419 -0.01405 1.96236 A29 1.86820 0.02938 0.00000 0.02502 0.02503 1.89323 A30 2.03676 -0.01036 0.00000 -0.00841 -0.00840 2.02836 A31 2.37209 -0.02078 0.00000 -0.01717 -0.01720 2.35489 A32 1.36044 0.03664 0.00000 0.02218 0.02207 1.38251 A33 1.43684 0.01397 0.00000 0.01170 0.01146 1.44830 A34 1.97640 -0.02851 0.00000 -0.02058 -0.02047 1.95594 A35 1.95347 0.01218 0.00000 0.01223 0.01205 1.96552 A36 2.03676 -0.00919 0.00000 -0.00545 -0.00535 2.03141 A37 2.28555 -0.00476 0.00000 -0.00760 -0.00754 2.27801 A38 2.11489 -0.01360 0.00000 -0.00944 -0.00938 2.10551 A39 1.91651 -0.02358 0.00000 -0.01496 -0.01483 1.90168 A40 1.96011 0.00869 0.00000 0.00730 0.00720 1.96731 A41 1.45760 0.03336 0.00000 0.02562 0.02562 1.48322 A42 2.04313 0.00028 0.00000 -0.00296 -0.00298 2.04015 A43 1.88471 -0.00283 0.00000 -0.00324 -0.00324 1.88147 A44 2.28716 -0.01308 0.00000 -0.01699 -0.01690 2.27025 A45 1.63039 0.05002 0.00000 0.04398 0.04394 1.67433 A46 2.29869 -0.03624 0.00000 -0.02575 -0.02575 2.27294 A47 2.20053 -0.00954 0.00000 -0.00612 -0.00620 2.19433 A48 1.71140 0.04786 0.00000 0.03495 0.03505 1.74645 A49 2.29869 -0.03730 0.00000 -0.02591 -0.02592 2.27277 D1 0.15231 0.00225 0.00000 0.00727 0.00698 0.15930 D2 2.46921 -0.02650 0.00000 -0.01005 -0.01018 2.45903 D3 -1.81324 -0.02837 0.00000 -0.02293 -0.02294 -1.83618 D4 2.91432 0.01938 0.00000 0.02862 0.02829 2.94261 D5 -1.05197 -0.00936 0.00000 0.01131 0.01112 -1.04085 D6 0.94877 -0.01124 0.00000 -0.00158 -0.00164 0.94713 D7 -0.19809 -0.01317 0.00000 -0.00879 -0.00856 -0.20665 D8 -3.09402 -0.01783 0.00000 0.00052 -0.00012 -3.09413 D9 0.00000 0.00063 0.00000 0.00254 0.00246 0.00246 D10 2.34316 -0.00095 0.00000 -0.00268 -0.00256 2.34060 D11 -1.96717 -0.01358 0.00000 -0.01438 -0.01449 -1.98166 D12 -2.34316 0.00491 0.00000 0.01062 0.01051 -2.33264 D13 0.00000 0.00334 0.00000 0.00540 0.00550 0.00550 D14 1.97285 -0.00930 0.00000 -0.00630 -0.00643 1.96642 D15 1.96717 0.01525 0.00000 0.02278 0.02279 1.98996 D16 -1.97285 0.01368 0.00000 0.01756 0.01777 -1.95508 D17 0.00000 0.00104 0.00000 0.00586 0.00584 0.00584 D18 -1.17427 0.00326 0.00000 -0.00026 0.00009 -1.17418 D19 3.11123 0.00357 0.00000 -0.00422 -0.00414 3.10710 D20 0.81711 0.00819 0.00000 0.00298 0.00308 0.82019 D21 1.06469 -0.00330 0.00000 -0.00305 -0.00292 1.06176 D22 -0.93300 -0.00299 0.00000 -0.00701 -0.00715 -0.94015 D23 3.05607 0.00163 0.00000 0.00019 0.00007 3.05613 D24 3.07339 0.00330 0.00000 0.00338 0.00363 3.07702 D25 1.07571 0.00361 0.00000 -0.00057 -0.00060 1.07511 D26 -1.21841 0.00822 0.00000 0.00663 0.00662 -1.21179 D27 -0.15231 -0.00359 0.00000 0.00678 0.00695 -0.14536 D28 -2.91432 -0.01998 0.00000 -0.00218 -0.00211 -2.91644 D29 -2.46921 0.02501 0.00000 0.02679 0.02695 -2.44226 D30 1.05197 0.00862 0.00000 0.01783 0.01788 1.06985 D31 1.81324 0.02883 0.00000 0.02878 0.02890 1.84214 D32 -0.94877 0.01244 0.00000 0.01983 0.01983 -0.92894 D33 -1.06469 0.00181 0.00000 -0.00480 -0.00506 -1.06975 D34 0.85444 0.01576 0.00000 0.01337 0.01339 0.86783 D35 -3.05607 -0.00126 0.00000 -0.00185 -0.00193 -3.05800 D36 1.17427 -0.00573 0.00000 -0.01606 -0.01606 1.15821 D37 3.09340 0.00821 0.00000 0.00211 0.00238 3.09578 D38 -0.81711 -0.00881 0.00000 -0.01310 -0.01294 -0.83004 D39 -3.07339 -0.00615 0.00000 -0.00859 -0.00878 -3.08217 D40 -1.15426 0.00779 0.00000 0.00958 0.00967 -1.14460 D41 1.21841 -0.00923 0.00000 -0.00563 -0.00565 1.21276 D42 0.19809 0.01385 0.00000 0.00370 0.00413 0.20223 D43 3.09402 0.01774 0.00000 0.02683 0.02719 3.12121 D44 1.16508 0.02258 0.00000 0.00975 0.00969 1.17477 D45 -0.15415 -0.01121 0.00000 -0.00449 -0.00460 -0.15875 D46 3.08731 0.00439 0.00000 0.00107 0.00103 3.08834 D47 3.07200 0.01421 0.00000 0.00690 0.00688 3.07888 D48 1.75277 -0.01958 0.00000 -0.00735 -0.00741 1.74536 D49 -1.28895 -0.00398 0.00000 -0.00179 -0.00178 -1.29073 D50 -1.34522 0.02744 0.00000 0.01511 0.01509 -1.33013 D51 -2.66445 -0.00634 0.00000 0.00087 0.00080 -2.66365 D52 0.57701 0.00926 0.00000 0.00643 0.00644 0.58345 D53 0.00000 0.00028 0.00000 -0.00085 -0.00086 -0.00086 D54 1.64847 0.02105 0.00000 0.01752 0.01758 1.66605 D55 -2.53742 0.00704 0.00000 0.00798 0.00805 -2.52937 D56 -1.64847 -0.02130 0.00000 -0.01936 -0.01942 -1.66788 D57 0.00000 -0.00053 0.00000 -0.00099 -0.00097 -0.00097 D58 2.09730 -0.01454 0.00000 -0.01053 -0.01051 2.08679 D59 2.53742 -0.00657 0.00000 -0.00811 -0.00819 2.52923 D60 -2.09730 0.01420 0.00000 0.01025 0.01025 -2.08704 D61 0.00000 0.00019 0.00000 0.00071 0.00072 0.00072 D62 -1.11708 -0.02961 0.00000 -0.01267 -0.01262 -1.12970 D63 2.38523 -0.02669 0.00000 -0.01368 -0.01367 2.37156 D64 0.17508 0.01016 0.00000 0.00226 0.00237 0.17744 D65 -2.60580 0.01309 0.00000 0.00125 0.00131 -2.60449 D66 -3.09489 -0.00784 0.00000 -0.00316 -0.00310 -3.09798 D67 0.40742 -0.00491 0.00000 -0.00417 -0.00415 0.40327 D68 -1.16508 -0.02064 0.00000 -0.01528 -0.01514 -1.18022 D69 -3.07200 -0.01181 0.00000 -0.01228 -0.01218 -3.08418 D70 1.34522 -0.02530 0.00000 -0.02133 -0.02123 1.32398 D71 0.17040 0.00825 0.00000 0.00432 0.00438 0.17478 D72 -1.73653 0.01708 0.00000 0.00732 0.00735 -1.72918 D73 2.68069 0.00359 0.00000 -0.00173 -0.00171 2.67898 D74 -3.08731 -0.00585 0.00000 -0.00260 -0.00255 -3.08986 D75 1.28895 0.00298 0.00000 0.00039 0.00041 1.28937 D76 -0.57701 -0.01051 0.00000 -0.00866 -0.00864 -0.58565 D77 1.10508 0.03363 0.00000 0.02121 0.02110 1.12618 D78 -2.40031 0.02959 0.00000 0.02368 0.02375 -2.37657 D79 -0.18050 -0.01025 0.00000 -0.00559 -0.00567 -0.18616 D80 2.59729 -0.01429 0.00000 -0.00312 -0.00301 2.59428 D81 3.09857 0.00654 0.00000 0.00209 0.00200 3.10056 D82 -0.40683 0.00250 0.00000 0.00456 0.00465 -0.40218 D83 0.00000 0.00020 0.00000 0.00239 0.00238 0.00238 D84 -2.65013 -0.01554 0.00000 -0.01610 -0.01599 -2.66612 D85 2.65013 0.01493 0.00000 0.01751 0.01749 2.66762 D86 0.00000 -0.00081 0.00000 -0.00098 -0.00088 -0.00088 Item Value Threshold Converged? Maximum Force 0.136188 0.000450 NO RMS Force 0.028114 0.000300 NO Maximum Displacement 0.126498 0.001800 NO RMS Displacement 0.029440 0.001200 NO Predicted change in Energy=-7.132757D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.108767 1.435713 -1.083176 2 6 0 0.654668 0.068850 -0.650816 3 6 0 0.656193 0.057073 0.675570 4 6 0 0.111651 1.405686 1.111110 5 8 0 -0.107369 2.524192 -0.066940 6 8 0 -0.010507 2.146265 2.086094 7 8 0 0.044519 2.067785 -2.155185 8 6 0 -1.388660 -1.268322 0.813473 9 6 0 -0.162733 -1.785565 1.592680 10 6 0 -0.170801 -1.740275 -1.591499 11 6 0 -1.393989 -1.245548 -0.794947 12 1 0 -1.885854 -2.211131 1.167141 13 1 0 -1.941060 -0.404699 1.255901 14 1 0 -1.892676 -2.178485 -1.171321 15 1 0 -1.948026 -0.370270 -1.212045 16 6 0 0.764965 -2.394171 0.644361 17 6 0 0.763284 -2.376498 -0.792020 18 1 0 -0.228748 -1.648279 -2.669283 19 1 0 -0.219401 -1.719974 2.671640 20 1 0 1.168437 -3.099427 -1.509081 21 1 0 1.171198 -3.134999 1.342828 22 1 0 1.682560 0.034575 -0.970631 23 1 0 1.686553 0.023139 0.988958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534034 0.000000 3 C 2.300763 1.326439 0.000000 4 C 2.194493 2.277363 1.518215 0.000000 5 O 1.504738 2.636346 2.687196 1.639154 0.000000 6 O 3.250135 3.499826 2.607448 1.230436 2.188096 7 O 1.246132 2.575102 3.525660 3.333401 2.142929 8 C 3.626482 2.847342 2.440720 3.080559 4.098780 9 C 4.196493 3.023288 2.215186 3.239025 4.618594 10 C 3.228537 2.199821 3.008983 4.157035 4.529236 11 C 3.087153 2.438321 2.839452 3.595698 4.049238 12 H 4.726724 3.867497 3.442150 4.132134 5.206654 13 H 3.613888 3.255398 2.701063 2.740817 3.700099 14 H 4.132309 3.436627 3.860760 4.698202 5.149967 15 H 2.740179 2.698485 3.244638 3.576778 3.616241 16 C 4.252411 2.784981 2.453855 3.883760 5.045514 17 C 3.878933 2.451828 2.843863 4.283858 5.029964 18 H 3.484345 2.793414 3.857381 4.871750 4.918988 19 H 4.915760 3.873319 2.812270 3.509217 5.052258 20 H 4.676729 3.322432 3.872801 5.317729 5.944118 21 H 5.282581 3.808683 3.301483 4.668421 5.970647 22 H 2.110137 1.077041 1.940080 2.946412 3.196669 23 H 2.962856 1.937972 1.077499 2.099208 3.253973 6 7 8 9 10 6 O 0.000000 7 O 4.242361 0.000000 8 C 3.895930 4.690047 0.000000 9 C 3.965592 5.379382 1.541947 0.000000 10 C 5.353089 3.855570 2.736751 3.184510 0.000000 11 C 4.660344 3.859758 1.608589 2.740140 1.541246 12 H 4.832008 5.750940 1.123019 1.825194 3.282256 13 H 3.305097 4.657381 1.116572 2.276545 3.609053 14 H 5.732083 4.769856 2.240945 3.284325 1.825770 15 H 4.578717 3.286923 2.285194 3.613421 2.275836 16 C 4.826542 5.316535 2.436029 1.459566 2.510439 17 C 5.416426 4.703880 2.904569 2.625547 1.384363 18 H 6.087676 3.761397 3.690440 4.264684 1.083254 19 H 3.915904 6.141255 2.241415 1.082437 4.263464 20 H 6.467802 5.327356 3.909724 3.622039 1.909881 21 H 5.462656 6.369808 3.212098 1.913836 3.515180 22 H 4.082802 2.867104 3.783247 3.645350 2.640173 23 H 2.931106 4.094202 3.340000 2.656266 3.635677 11 12 13 14 15 11 C 0.000000 12 H 2.241444 0.000000 13 H 2.283044 1.809454 0.000000 14 H 1.122817 2.338700 3.006670 0.000000 15 H 1.116710 3.008848 2.468196 1.809521 0.000000 16 C 2.837608 2.708070 3.413876 3.225876 3.860407 17 C 2.435751 3.299029 3.923703 2.690206 3.398908 18 H 2.243461 4.216747 4.459324 2.300797 2.590901 19 H 3.690794 2.298220 2.588122 4.216448 4.460141 20 H 3.242357 4.156913 4.957384 3.214441 4.153176 21 H 3.836703 3.198431 4.141044 4.077154 4.888831 22 H 3.336874 4.727244 4.275631 4.209540 3.661057 23 H 3.779103 4.217321 3.662496 4.724916 4.267242 16 17 18 19 20 16 C 0.000000 17 C 1.436490 0.000000 18 H 3.538934 2.244671 0.000000 19 H 2.352314 3.659731 5.341412 0.000000 20 H 2.301627 1.095880 2.324656 4.615995 0.000000 21 H 1.096224 2.302019 4.501913 2.387845 2.852132 22 H 3.057611 2.586550 3.061129 4.467889 3.221214 23 H 2.609877 3.127708 4.454744 3.082616 4.032252 21 22 23 21 H 0.000000 22 H 3.957244 0.000000 23 H 3.219417 1.959626 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 -1.521498 -1.068856 -0.086427 2 6 0 -0.169915 -0.644833 -0.675230 3 6 0 -0.159577 0.681349 -0.699176 4 6 0 -1.493862 1.125093 -0.126679 5 8 0 -2.604984 -0.049820 0.141298 6 8 0 -2.231996 2.101527 -0.001351 7 8 0 -2.150535 -2.140030 0.012288 8 6 0 1.218982 0.854177 1.307519 9 6 0 1.702993 1.613128 0.055590 10 6 0 1.661275 -1.570499 0.117925 11 6 0 1.198045 -0.753943 1.340257 12 1 0 2.174166 1.216672 1.773772 13 1 0 0.369717 1.305235 1.874995 14 1 0 2.144167 -1.121370 1.820433 15 1 0 0.338076 -1.162271 1.924005 16 6 0 2.287992 0.649828 -0.871860 17 6 0 2.271877 -0.786334 -0.845771 18 1 0 1.571967 -2.647222 0.196232 19 1 0 1.637781 2.692844 0.095969 20 1 0 2.984656 -1.509616 -1.257792 21 1 0 3.017148 1.341871 -1.309030 22 1 0 -0.162344 -0.981740 -1.698194 23 1 0 -0.153075 0.977516 -1.735152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2842469 0.7519170 0.5771359 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.7665584614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.001705 -0.002152 0.005657 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.236213694242 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 1.0051 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 -0.011873067 0.102557661 -0.044181515 2 6 -0.005080250 0.079532672 -0.105557279 3 6 -0.004976706 0.075501688 0.105266445 4 6 -0.016250726 0.096345156 0.029888364 5 8 0.026621210 -0.184468826 0.011369432 6 8 0.003621947 -0.048785311 -0.008254909 7 8 0.001583670 -0.049537989 0.012361655 8 6 0.000013039 -0.036241302 -0.016067105 9 6 0.020051011 0.049208831 -0.139737447 10 6 -0.013406101 0.069509897 0.083380063 11 6 0.000220575 -0.036964963 0.017551658 12 1 -0.033083054 -0.002927054 -0.013336375 13 1 0.009832470 0.001143354 -0.006235915 14 1 -0.033079311 -0.003068561 0.013502294 15 1 0.010372432 0.001075549 0.006279597 16 6 -0.052393938 -0.011459184 0.039766731 17 6 -0.027666752 -0.028183116 0.020067183 18 1 0.005704239 -0.001579982 -0.005624555 19 1 0.011522570 -0.005374221 0.001947335 20 1 0.036143704 -0.011792025 0.017878186 21 1 0.035383871 -0.011904360 -0.020062454 22 1 0.018166881 -0.021481647 -0.040781431 23 1 0.018572287 -0.021106268 0.040580042 ------------------------------------------------------------------- Cartesian Forces: Max 0.184468826 RMS 0.047059195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107135913 RMS 0.023942328 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 --- -0.06701 -0.02542 0.00151 0.00340 0.00380 Eigenvalues --- 0.00507 0.00601 0.00844 0.00980 0.01255 Eigenvalues --- 0.01618 0.01785 0.01934 0.02289 0.02346 Eigenvalues --- 0.02752 0.02931 0.03159 0.03499 0.03559 Eigenvalues --- 0.03762 0.03951 0.04420 0.04771 0.04853 Eigenvalues --- 0.05144 0.06980 0.07192 0.07737 0.08456 Eigenvalues --- 0.08797 0.09495 0.09871 0.10478 0.11226 Eigenvalues --- 0.11395 0.13735 0.13835 0.15016 0.15774 Eigenvalues --- 0.18470 0.26280 0.27065 0.28713 0.30051 Eigenvalues --- 0.31750 0.32028 0.32072 0.33521 0.34867 Eigenvalues --- 0.36119 0.36766 0.37620 0.38078 0.39056 Eigenvalues --- 0.39860 0.40350 0.41082 0.42990 0.59993 Eigenvalues --- 0.78548 1.06299 1.07791 Eigenvectors required to have negative eigenvalues: R8 R5 D64 D79 R16 1 -0.50952 -0.46277 0.19073 -0.18440 0.17951 R23 D71 D45 D80 D65 1 -0.17642 0.17390 -0.17199 -0.12651 0.12530 RFO step: Lambda0=5.438714538D-04 Lambda=-2.11536218D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.296 Iteration 1 RMS(Cart)= 0.02812347 RMS(Int)= 0.00096317 Iteration 2 RMS(Cart)= 0.00103674 RMS(Int)= 0.00025711 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00025711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89890 -0.03859 0.00000 -0.03881 -0.03813 2.86077 R2 2.84354 -0.05238 0.00000 0.03141 0.03226 2.87580 R3 2.35485 -0.03584 0.00000 -0.02066 -0.02066 2.33419 R4 2.50661 0.10714 0.00000 0.02699 0.02673 2.53333 R5 4.15706 -0.00003 0.00000 0.02671 0.02679 4.18385 R6 2.03531 0.03013 0.00000 0.01210 0.01210 2.04742 R7 2.86901 -0.03505 0.00000 -0.00786 -0.00875 2.86026 R8 4.18609 -0.00122 0.00000 -0.00078 -0.00078 4.18531 R9 2.03618 0.03023 0.00000 0.01108 0.01108 2.04726 R10 3.09755 -0.04980 0.00000 -0.20516 -0.20548 2.89208 R11 2.32519 -0.03626 0.00000 0.00704 0.00704 2.33223 R12 2.91386 -0.00572 0.00000 -0.01045 -0.01043 2.90343 R13 3.03979 -0.06097 0.00000 -0.04987 -0.05000 2.98979 R14 2.12220 0.01290 0.00000 0.00744 0.00744 2.12964 R15 2.11002 -0.00645 0.00000 -0.00197 -0.00197 2.10804 R16 2.75818 -0.04713 0.00000 -0.03552 -0.03546 2.72272 R17 2.04551 0.00101 0.00000 0.00247 0.00247 2.04797 R18 2.91253 -0.00825 0.00000 -0.01449 -0.01465 2.89788 R19 2.61607 0.01881 0.00000 -0.00014 -0.00015 2.61592 R20 2.04705 0.00516 0.00000 0.00326 0.00326 2.05031 R21 2.12182 0.01272 0.00000 0.00815 0.00815 2.12996 R22 2.11028 -0.00665 0.00000 -0.00230 -0.00230 2.10798 R23 2.71457 -0.04932 0.00000 -0.02074 -0.02069 2.69388 R24 2.07156 0.00837 0.00000 0.00518 0.00518 2.07675 R25 2.07091 0.00944 0.00000 0.00354 0.00354 2.07446 A1 2.10053 -0.06315 0.00000 -0.07648 -0.07525 2.02528 A2 2.36422 -0.01016 0.00000 0.05639 0.05586 2.42008 A3 1.77897 0.07440 0.00000 0.02344 0.02294 1.80191 A4 1.86518 0.01013 0.00000 -0.00024 -0.00018 1.86501 A5 2.06999 0.00742 0.00000 0.00496 0.00508 2.07507 A6 1.85906 0.00064 0.00000 0.01045 0.01027 1.86932 A7 2.00505 -0.02860 0.00000 -0.01717 -0.01732 1.98773 A8 1.87082 0.01916 0.00000 0.01485 0.01469 1.88551 A9 1.77723 -0.00544 0.00000 -0.00905 -0.00895 1.76828 A10 1.85310 0.00930 0.00000 0.00952 0.00864 1.86174 A11 2.00529 -0.03022 0.00000 -0.01878 -0.01827 1.98703 A12 1.86734 0.02150 0.00000 0.02093 0.02066 1.88800 A13 2.08006 0.01078 0.00000 -0.00048 -0.00016 2.07989 A14 1.86243 0.00006 0.00000 0.00746 0.00748 1.86991 A15 1.77920 -0.00795 0.00000 -0.01462 -0.01463 1.76457 A16 2.03520 -0.05836 0.00000 -0.01215 -0.01309 2.02211 A17 2.49406 -0.00967 0.00000 -0.06552 -0.06509 2.42897 A18 1.71683 0.06912 0.00000 0.07901 0.07977 1.79660 A19 1.54337 0.09937 0.00000 0.07889 0.07953 1.62291 A20 2.10909 -0.00750 0.00000 -0.00739 -0.00722 2.10187 A21 1.48191 0.02913 0.00000 0.02674 0.02671 1.50862 A22 2.04042 -0.00221 0.00000 -0.00520 -0.00526 2.03516 A23 1.90214 -0.01934 0.00000 -0.01370 -0.01358 1.88856 A24 1.96449 0.00519 0.00000 0.00641 0.00623 1.97073 A25 1.88129 -0.00259 0.00000 -0.00382 -0.00379 1.87750 A26 1.37522 0.02969 0.00000 0.02092 0.02072 1.39594 A27 1.41303 0.02293 0.00000 0.01738 0.01700 1.43002 A28 1.96236 -0.02595 0.00000 -0.02031 -0.02016 1.94220 A29 1.89323 0.02685 0.00000 0.02406 0.02397 1.91720 A30 2.02836 -0.00923 0.00000 -0.00668 -0.00665 2.02171 A31 2.35489 -0.01922 0.00000 -0.01816 -0.01813 2.33676 A32 1.38251 0.03152 0.00000 0.01633 0.01621 1.39872 A33 1.44830 0.01194 0.00000 0.00631 0.00611 1.45441 A34 1.95594 -0.02426 0.00000 -0.01275 -0.01264 1.94330 A35 1.96552 0.01163 0.00000 0.01475 0.01465 1.98017 A36 2.03141 -0.00798 0.00000 -0.00680 -0.00676 2.02466 A37 2.27801 -0.00527 0.00000 -0.00839 -0.00835 2.26966 A38 2.10551 -0.01160 0.00000 -0.00685 -0.00687 2.09864 A39 1.90168 -0.01975 0.00000 -0.01362 -0.01353 1.88815 A40 1.96731 0.00737 0.00000 0.00545 0.00539 1.97270 A41 1.48322 0.03019 0.00000 0.02600 0.02605 1.50927 A42 2.04015 -0.00075 0.00000 -0.00393 -0.00394 2.03620 A43 1.88147 -0.00292 0.00000 -0.00424 -0.00425 1.87722 A44 2.27025 -0.01330 0.00000 -0.01559 -0.01554 2.25471 A45 1.67433 0.04611 0.00000 0.04450 0.04451 1.71885 A46 2.27294 -0.03167 0.00000 -0.02608 -0.02611 2.24683 A47 2.19433 -0.00907 0.00000 -0.01022 -0.01026 2.18407 A48 1.74645 0.04303 0.00000 0.03793 0.03799 1.78444 A49 2.27277 -0.03239 0.00000 -0.02481 -0.02482 2.24795 D1 0.15930 0.00086 0.00000 -0.01136 -0.01147 0.14783 D2 2.45903 -0.02377 0.00000 -0.03201 -0.03213 2.42690 D3 -1.83618 -0.02602 0.00000 -0.03310 -0.03311 -1.86929 D4 2.94261 0.01752 0.00000 0.00265 0.00261 2.94522 D5 -1.04085 -0.00710 0.00000 -0.01801 -0.01805 -1.05890 D6 0.94713 -0.00935 0.00000 -0.01910 -0.01904 0.92810 D7 -0.20665 -0.01070 0.00000 0.00012 -0.00028 -0.20693 D8 -3.09413 -0.01550 0.00000 -0.02319 -0.02337 -3.11750 D9 0.00246 0.00045 0.00000 -0.00132 -0.00113 0.00133 D10 2.34060 -0.00164 0.00000 -0.00916 -0.00887 2.33173 D11 -1.98166 -0.01359 0.00000 -0.02364 -0.02351 -2.00518 D12 -2.33264 0.00533 0.00000 0.00679 0.00669 -2.32596 D13 0.00550 0.00324 0.00000 -0.00105 -0.00105 0.00444 D14 1.96642 -0.00871 0.00000 -0.01553 -0.01570 1.95072 D15 1.98996 0.01494 0.00000 0.01751 0.01762 2.00759 D16 -1.95508 0.01285 0.00000 0.00967 0.00988 -1.94520 D17 0.00584 0.00090 0.00000 -0.00481 -0.00476 0.00108 D18 -1.17418 0.00478 0.00000 0.01609 0.01611 -1.15807 D19 3.10710 0.00288 0.00000 0.00605 0.00597 3.11306 D20 0.82019 0.00811 0.00000 0.01494 0.01484 0.83503 D21 1.06176 -0.00242 0.00000 0.00263 0.00282 1.06458 D22 -0.94015 -0.00433 0.00000 -0.00741 -0.00732 -0.94746 D23 3.05613 0.00091 0.00000 0.00149 0.00156 3.05769 D24 3.07702 0.00412 0.00000 0.00701 0.00715 3.08418 D25 1.07511 0.00222 0.00000 -0.00303 -0.00299 1.07213 D26 -1.21179 0.00745 0.00000 0.00586 0.00589 -1.20591 D27 -0.14536 -0.00209 0.00000 -0.00421 -0.00382 -0.14918 D28 -2.91644 -0.01759 0.00000 -0.03079 -0.03039 -2.94683 D29 -2.44226 0.02276 0.00000 0.01382 0.01406 -2.42820 D30 1.06985 0.00725 0.00000 -0.01276 -0.01251 1.05734 D31 1.84214 0.02663 0.00000 0.02730 0.02736 1.86950 D32 -0.92894 0.01112 0.00000 0.00072 0.00080 -0.92815 D33 -1.06975 0.00037 0.00000 0.00147 0.00131 -1.06844 D34 0.86783 0.01494 0.00000 0.01679 0.01704 0.88487 D35 -3.05800 -0.00131 0.00000 0.00040 0.00056 -3.05743 D36 1.15821 -0.00655 0.00000 -0.00441 -0.00492 1.15329 D37 3.09578 0.00802 0.00000 0.01092 0.01082 3.10660 D38 -0.83004 -0.00823 0.00000 -0.00548 -0.00566 -0.83570 D39 -3.08217 -0.00669 0.00000 -0.00601 -0.00630 -3.08848 D40 -1.14460 0.00789 0.00000 0.00932 0.00943 -1.13516 D41 1.21276 -0.00836 0.00000 -0.00707 -0.00705 1.20572 D42 0.20223 0.01215 0.00000 0.00567 0.00538 0.20761 D43 3.12121 0.01600 0.00000 -0.00108 -0.00020 3.12101 D44 1.17477 0.01815 0.00000 0.01401 0.01389 1.18866 D45 -0.15875 -0.01087 0.00000 -0.00631 -0.00644 -0.16519 D46 3.08834 0.00295 0.00000 0.00105 0.00100 3.08934 D47 3.07888 0.01219 0.00000 0.01323 0.01316 3.09204 D48 1.74536 -0.01683 0.00000 -0.00710 -0.00717 1.73819 D49 -1.29073 -0.00301 0.00000 0.00026 0.00027 -1.29046 D50 -1.33013 0.02382 0.00000 0.02207 0.02197 -1.30815 D51 -2.66365 -0.00520 0.00000 0.00175 0.00164 -2.66201 D52 0.58345 0.00862 0.00000 0.00910 0.00908 0.59253 D53 -0.00086 0.00018 0.00000 0.00097 0.00094 0.00008 D54 1.66605 0.02024 0.00000 0.02164 0.02167 1.68772 D55 -2.52937 0.00787 0.00000 0.01054 0.01061 -2.51876 D56 -1.66788 -0.02046 0.00000 -0.02034 -0.02043 -1.68831 D57 -0.00097 -0.00040 0.00000 0.00033 0.00031 -0.00067 D58 2.08679 -0.01278 0.00000 -0.01076 -0.01076 2.07603 D59 2.52923 -0.00749 0.00000 -0.01039 -0.01048 2.51875 D60 -2.08704 0.01257 0.00000 0.01028 0.01025 -2.07679 D61 0.00072 0.00019 0.00000 -0.00081 -0.00082 -0.00010 D62 -1.12970 -0.02447 0.00000 -0.01834 -0.01832 -1.14801 D63 2.37156 -0.02349 0.00000 -0.02320 -0.02329 2.34827 D64 0.17744 0.00981 0.00000 0.00497 0.00509 0.18253 D65 -2.60449 0.01079 0.00000 0.00011 0.00012 -2.60437 D66 -3.09798 -0.00580 0.00000 -0.00238 -0.00230 -3.10028 D67 0.40327 -0.00482 0.00000 -0.00724 -0.00727 0.39601 D68 -1.18022 -0.01652 0.00000 -0.00738 -0.00729 -1.18751 D69 -3.08418 -0.01016 0.00000 -0.00622 -0.00618 -3.09036 D70 1.32398 -0.02205 0.00000 -0.01430 -0.01426 1.30973 D71 0.17478 0.00828 0.00000 0.00312 0.00318 0.17796 D72 -1.72918 0.01464 0.00000 0.00428 0.00429 -1.72489 D73 2.67898 0.00276 0.00000 -0.00380 -0.00379 2.67520 D74 -3.08986 -0.00411 0.00000 -0.00082 -0.00076 -3.09062 D75 1.28937 0.00225 0.00000 0.00034 0.00035 1.28972 D76 -0.58565 -0.00963 0.00000 -0.00774 -0.00773 -0.59338 D77 1.12618 0.02778 0.00000 0.01433 0.01421 1.14039 D78 -2.37657 0.02618 0.00000 0.01770 0.01771 -2.35886 D79 -0.18616 -0.00995 0.00000 -0.00321 -0.00327 -0.18943 D80 2.59428 -0.01155 0.00000 0.00016 0.00023 2.59451 D81 3.10056 0.00462 0.00000 0.00089 0.00083 3.10139 D82 -0.40218 0.00302 0.00000 0.00426 0.00432 -0.39786 D83 0.00238 0.00026 0.00000 -0.00094 -0.00096 0.00142 D84 -2.66612 -0.01550 0.00000 -0.01969 -0.01959 -2.68572 D85 2.66762 0.01522 0.00000 0.01950 0.01940 2.68702 D86 -0.00088 -0.00054 0.00000 0.00075 0.00077 -0.00011 Item Value Threshold Converged? Maximum Force 0.107136 0.000450 NO RMS Force 0.023942 0.000300 NO Maximum Displacement 0.122439 0.001800 NO RMS Displacement 0.028072 0.001200 NO Predicted change in Energy=-6.320567D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116231 1.430744 -1.107593 2 6 0 0.662447 0.087509 -0.672705 3 6 0 0.664199 0.084124 0.667871 4 6 0 0.116902 1.425509 1.106157 5 8 0 -0.084255 2.459400 -0.004155 6 8 0 0.010628 2.099931 2.134271 7 8 0 0.015473 2.100547 -2.140514 8 6 0 -1.397903 -1.263143 0.788263 9 6 0 -0.167504 -1.764666 1.559757 10 6 0 -0.179238 -1.751815 -1.572835 11 6 0 -1.403795 -1.256607 -0.793841 12 1 0 -1.912870 -2.202416 1.138417 13 1 0 -1.944016 -0.395618 1.228223 14 1 0 -1.920905 -2.193588 -1.147512 15 1 0 -1.952757 -0.386293 -1.224560 16 6 0 0.763412 -2.380720 0.648832 17 6 0 0.763453 -2.379316 -0.776707 18 1 0 -0.238285 -1.671386 -2.653216 19 1 0 -0.224101 -1.689538 2.639408 20 1 0 1.195705 -3.116966 -1.465253 21 1 0 1.196408 -3.121257 1.335745 22 1 0 1.690987 0.037566 -1.009555 23 1 0 1.692757 0.033635 1.004313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513855 0.000000 3 C 2.294761 1.340581 0.000000 4 C 2.213756 2.291771 1.513586 0.000000 5 O 1.521809 2.574954 2.579485 1.530421 0.000000 6 O 3.311895 3.514800 2.577006 1.234162 2.170505 7 O 1.235198 2.573977 3.517646 3.317656 2.168583 8 C 3.625452 2.864216 2.466148 3.102345 4.026280 9 C 4.172038 3.017160 2.214772 3.234789 4.505051 10 C 3.229928 2.213997 3.017088 4.166544 4.494898 11 C 3.103349 2.467930 2.865443 3.621639 4.021629 12 H 4.728812 3.893094 3.477206 4.157266 5.136325 13 H 3.610575 3.261991 2.710522 2.752960 3.623340 14 H 4.157800 3.478873 3.894400 4.725416 5.131360 15 H 2.756087 2.714465 3.263593 3.605323 3.616442 16 C 4.246308 2.801573 2.466914 3.887738 4.956985 17 C 3.878780 2.471082 2.857480 4.294170 4.972788 18 H 3.483941 2.797759 3.863407 4.883627 4.909648 19 H 4.887944 3.861859 2.796768 3.488647 4.921552 20 H 4.687734 3.343824 3.883258 5.330108 5.904995 21 H 5.278010 3.822979 3.317193 4.678795 5.880405 22 H 2.104854 1.083447 1.967287 2.979994 3.166637 23 H 2.982866 1.968967 1.083362 2.104995 3.171611 6 7 8 9 10 6 O 0.000000 7 O 4.274789 0.000000 8 C 3.886639 4.678652 0.000000 9 C 3.911126 5.354004 1.536428 0.000000 10 C 5.349264 3.898828 2.701616 3.132640 0.000000 11 C 4.673413 3.885658 1.582129 2.706652 1.533493 12 H 4.816821 5.743291 1.126957 1.848095 3.249524 13 H 3.296865 4.628048 1.115528 2.267201 3.577657 14 H 5.738922 4.814064 2.210539 3.253874 1.846474 15 H 4.617135 3.301102 2.264549 3.583219 2.265240 16 C 4.780109 5.331194 2.437151 1.440802 2.493976 17 C 5.394830 4.742216 2.892479 2.589119 1.384285 18 H 6.099576 3.815067 3.654471 4.214600 1.084979 19 H 3.830187 6.104900 2.233017 1.083741 4.212942 20 H 6.448023 5.391787 3.904075 3.582979 1.940536 21 H 5.413365 6.383277 3.237711 1.936692 3.496800 22 H 4.118324 2.888305 3.803319 3.647381 2.648945 23 H 2.894121 4.120115 3.358644 2.646313 3.651560 11 12 13 14 15 11 C 0.000000 12 H 2.210732 0.000000 13 H 2.263158 1.809297 0.000000 14 H 1.127129 2.285960 2.979488 0.000000 15 H 1.115493 2.980529 2.452816 1.809217 0.000000 16 C 2.835793 2.726531 3.406830 3.235341 3.855504 17 C 2.440847 3.295709 3.909627 2.716205 3.398604 18 H 2.233322 4.178841 4.427490 2.317553 2.575255 19 H 3.655997 2.316886 2.573671 4.180189 4.429102 20 H 3.266363 4.156770 4.951605 3.266014 4.174604 21 H 3.843581 3.248202 4.159679 4.092038 4.894121 22 H 3.361412 4.755953 4.290517 4.247687 3.674609 23 H 3.806142 4.244815 3.668856 4.759142 4.293481 16 17 18 19 20 16 C 0.000000 17 C 1.425540 0.000000 18 H 3.522794 2.241859 0.000000 19 H 2.327081 3.622278 5.292675 0.000000 20 H 2.279976 1.097755 2.357389 4.571832 0.000000 21 H 1.098967 2.280434 4.480210 2.401500 2.801001 22 H 3.075509 2.599203 3.056833 4.468264 3.225529 23 H 2.611353 3.139741 4.473650 3.052409 4.033870 21 22 23 21 H 0.000000 22 H 3.965250 0.000000 23 H 3.210850 2.013873 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 -1.505782 -1.115737 -0.096025 2 6 0 -0.186108 -0.667400 -0.686967 3 6 0 -0.200298 0.673064 -0.697544 4 6 0 -1.529500 1.097840 -0.111260 5 8 0 -2.541988 -0.024258 0.129481 6 8 0 -2.213641 2.117907 0.009450 7 8 0 -2.158546 -2.156464 0.032432 8 6 0 1.209192 0.825018 1.320409 9 6 0 1.661816 1.594374 0.069876 10 6 0 1.690276 -1.537968 0.102384 11 6 0 1.223519 -0.756962 1.336794 12 1 0 2.159474 1.190770 1.803340 13 1 0 0.353518 1.257550 1.890620 14 1 0 2.180775 -1.094974 1.826517 15 1 0 0.376525 -1.195030 1.915603 16 6 0 2.260269 0.685034 -0.873981 17 6 0 2.277493 -0.740372 -0.864705 18 1 0 1.625861 -2.618860 0.170953 19 1 0 1.574394 2.673336 0.121780 20 1 0 3.010181 -1.422348 -1.315419 21 1 0 2.977844 1.378402 -1.334475 22 1 0 -0.163999 -1.010680 -1.714355 23 1 0 -0.186443 1.003012 -1.729347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2812212 0.7575400 0.5814521 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.6213962074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.003461 -0.002024 -0.003307 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.173768129521 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 1.0037 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 -0.013048938 0.088684669 -0.023167961 2 6 0.001665341 0.067218478 -0.084067732 3 6 0.001557851 0.064320850 0.084565427 4 6 -0.013965918 0.088978312 0.021997073 5 8 0.021705153 -0.163604836 0.000992889 6 8 0.001457525 -0.040016010 -0.006183790 7 8 0.001135872 -0.039923924 0.006722531 8 6 -0.000538316 -0.036486573 -0.009272513 9 6 0.015163119 0.049780380 -0.122871711 10 6 -0.010511930 0.065673378 0.075299443 11 6 -0.000029270 -0.036867781 0.011535121 12 1 -0.029681573 -0.000896268 -0.011082422 13 1 0.009076248 0.002064639 -0.005094311 14 1 -0.029664630 -0.000840443 0.011302941 15 1 0.009450967 0.002085044 0.005109935 16 6 -0.044600526 -0.016379638 0.039695744 17 6 -0.026649309 -0.028082798 0.009187278 18 1 0.005996571 -0.002019412 -0.004885053 19 1 0.010708936 -0.005121492 0.002290180 20 1 0.032642422 -0.007596779 0.016581421 21 1 0.032575900 -0.008273778 -0.018409742 22 1 0.012706500 -0.021459154 -0.035777404 23 1 0.012848007 -0.021236864 0.035532657 ------------------------------------------------------------------- Cartesian Forces: Max 0.163604836 RMS 0.040983610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084715011 RMS 0.020099377 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06700 -0.01504 0.00151 0.00317 0.00378 Eigenvalues --- 0.00507 0.00612 0.00846 0.00977 0.01258 Eigenvalues --- 0.01618 0.01780 0.01933 0.02256 0.02342 Eigenvalues --- 0.02690 0.02928 0.03121 0.03495 0.03556 Eigenvalues --- 0.03761 0.03908 0.04421 0.04767 0.04854 Eigenvalues --- 0.05144 0.06977 0.07173 0.07706 0.08606 Eigenvalues --- 0.08793 0.09543 0.09855 0.10451 0.11128 Eigenvalues --- 0.11397 0.13690 0.13878 0.15577 0.15807 Eigenvalues --- 0.18975 0.26296 0.27064 0.28727 0.30482 Eigenvalues --- 0.31741 0.32051 0.32073 0.33543 0.34901 Eigenvalues --- 0.36118 0.36764 0.37614 0.38070 0.39049 Eigenvalues --- 0.39788 0.40350 0.41080 0.43251 0.59999 Eigenvalues --- 0.78331 1.06300 1.07807 Eigenvectors required to have negative eigenvalues: R8 R5 D64 D79 R16 1 0.51098 0.46332 -0.18915 0.18297 -0.17904 R23 D71 D45 D80 D65 1 0.17517 -0.17287 0.17213 0.12626 -0.12537 RFO step: Lambda0=4.008533998D-04 Lambda=-1.72341588D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.318 Iteration 1 RMS(Cart)= 0.03119026 RMS(Int)= 0.00098270 Iteration 2 RMS(Cart)= 0.00105004 RMS(Int)= 0.00025960 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00025960 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025960 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86077 -0.02884 0.00000 -0.00490 -0.00562 2.85515 R2 2.87580 -0.04565 0.00000 -0.18548 -0.18601 2.68979 R3 2.33419 -0.02736 0.00000 0.00757 0.00757 2.34176 R4 2.53333 0.08469 0.00000 0.02739 0.02739 2.56072 R5 4.18385 0.00056 0.00000 -0.01917 -0.01918 4.16466 R6 2.04742 0.02418 0.00000 0.01043 0.01043 2.05784 R7 2.86026 -0.02795 0.00000 -0.03553 -0.03482 2.82544 R8 4.18531 -0.00104 0.00000 0.02984 0.02988 4.21520 R9 2.04726 0.02422 0.00000 0.01127 0.01127 2.05853 R10 2.89208 -0.04599 0.00000 0.07679 0.07732 2.96940 R11 2.33223 -0.02714 0.00000 -0.02251 -0.02251 2.30971 R12 2.90343 -0.00569 0.00000 -0.01566 -0.01566 2.88777 R13 2.98979 -0.05009 0.00000 -0.04683 -0.04684 2.94295 R14 2.12964 0.01087 0.00000 0.00799 0.00799 2.13763 R15 2.10804 -0.00485 0.00000 -0.00131 -0.00131 2.10673 R16 2.72272 -0.03626 0.00000 -0.03346 -0.03341 2.68931 R17 2.04797 0.00137 0.00000 0.00323 0.00323 2.05120 R18 2.89788 -0.00787 0.00000 -0.01438 -0.01440 2.88349 R19 2.61592 0.01495 0.00000 0.00323 0.00316 2.61908 R20 2.05031 0.00439 0.00000 0.00386 0.00386 2.05418 R21 2.12996 0.01076 0.00000 0.00719 0.00719 2.13715 R22 2.10798 -0.00500 0.00000 -0.00091 -0.00091 2.10707 R23 2.69388 -0.03792 0.00000 -0.01903 -0.01905 2.67483 R24 2.07675 0.00690 0.00000 0.00376 0.00376 2.08050 R25 2.07446 0.00756 0.00000 0.00327 0.00327 2.07772 A1 2.02528 -0.05002 0.00000 -0.00430 -0.00511 2.02017 A2 2.42008 -0.00839 0.00000 -0.07059 -0.07030 2.34978 A3 1.80191 0.05988 0.00000 0.07825 0.07898 1.88089 A4 1.86501 0.00701 0.00000 0.00941 0.00878 1.87379 A5 2.07507 0.00645 0.00000 -0.01090 -0.01089 2.06419 A6 1.86932 0.00190 0.00000 0.01289 0.01273 1.88206 A7 1.98773 -0.02365 0.00000 -0.01527 -0.01483 1.97290 A8 1.88551 0.01689 0.00000 0.02293 0.02255 1.90807 A9 1.76828 -0.00585 0.00000 -0.01426 -0.01415 1.75413 A10 1.86174 0.00518 0.00000 0.00161 0.00196 1.86370 A11 1.98703 -0.02406 0.00000 -0.02106 -0.02130 1.96573 A12 1.88800 0.01879 0.00000 0.01877 0.01846 1.90646 A13 2.07989 0.00938 0.00000 0.00466 0.00452 2.08442 A14 1.86991 0.00176 0.00000 0.01374 0.01343 1.88334 A15 1.76457 -0.00815 0.00000 -0.01345 -0.01321 1.75136 A16 2.02211 -0.04888 0.00000 -0.06998 -0.06876 1.95335 A17 2.42897 -0.00931 0.00000 0.06668 0.06613 2.49510 A18 1.79660 0.05955 0.00000 0.00773 0.00714 1.80374 A19 1.62291 0.08472 0.00000 0.06260 0.06256 1.68546 A20 2.10187 -0.00654 0.00000 -0.00751 -0.00745 2.09442 A21 1.50862 0.02620 0.00000 0.03254 0.03257 1.54119 A22 2.03516 -0.00272 0.00000 -0.00700 -0.00706 2.02810 A23 1.88856 -0.01579 0.00000 -0.01229 -0.01221 1.87636 A24 1.97073 0.00436 0.00000 0.00513 0.00497 1.97570 A25 1.87750 -0.00271 0.00000 -0.00580 -0.00577 1.87174 A26 1.39594 0.02541 0.00000 0.01815 0.01785 1.41380 A27 1.43002 0.01865 0.00000 0.01535 0.01516 1.44519 A28 1.94220 -0.02164 0.00000 -0.01465 -0.01458 1.92762 A29 1.91720 0.02390 0.00000 0.03057 0.03051 1.94772 A30 2.02171 -0.00823 0.00000 -0.00898 -0.00892 2.01279 A31 2.33676 -0.01713 0.00000 -0.02248 -0.02253 2.31423 A32 1.39872 0.02683 0.00000 0.02899 0.02885 1.42756 A33 1.45441 0.00998 0.00000 0.01458 0.01428 1.46869 A34 1.94330 -0.02031 0.00000 -0.02435 -0.02431 1.91899 A35 1.98017 0.01119 0.00000 0.01604 0.01573 1.99590 A36 2.02466 -0.00705 0.00000 -0.00578 -0.00556 2.01909 A37 2.26966 -0.00558 0.00000 -0.01182 -0.01179 2.25787 A38 2.09864 -0.00987 0.00000 -0.01055 -0.01053 2.08811 A39 1.88815 -0.01610 0.00000 -0.01144 -0.01130 1.87685 A40 1.97270 0.00614 0.00000 0.00733 0.00714 1.97984 A41 1.50927 0.02707 0.00000 0.03409 0.03415 1.54342 A42 2.03620 -0.00152 0.00000 -0.00851 -0.00858 2.02763 A43 1.87722 -0.00302 0.00000 -0.00500 -0.00494 1.87227 A44 2.25471 -0.01321 0.00000 -0.02357 -0.02343 2.23128 A45 1.71885 0.04190 0.00000 0.05436 0.05430 1.77315 A46 2.24683 -0.02716 0.00000 -0.02646 -0.02654 2.22030 A47 2.18407 -0.00845 0.00000 -0.00897 -0.00898 2.17509 A48 1.78444 0.03815 0.00000 0.04255 0.04260 1.82704 A49 2.24795 -0.02773 0.00000 -0.02635 -0.02654 2.22142 D1 0.14783 -0.00014 0.00000 0.00742 0.00714 0.15497 D2 2.42690 -0.02158 0.00000 -0.01473 -0.01484 2.41206 D3 -1.86929 -0.02393 0.00000 -0.02980 -0.02992 -1.89921 D4 2.94522 0.01548 0.00000 0.04138 0.04089 2.98611 D5 -1.05890 -0.00596 0.00000 0.01923 0.01891 -1.03998 D6 0.92810 -0.00831 0.00000 0.00416 0.00383 0.93193 D7 -0.20693 -0.00915 0.00000 -0.00667 -0.00640 -0.21333 D8 -3.11750 -0.01384 0.00000 -0.00574 -0.00711 -3.12461 D9 0.00133 0.00045 0.00000 -0.00019 -0.00038 0.00095 D10 2.33173 -0.00205 0.00000 -0.00989 -0.00991 2.32182 D11 -2.00518 -0.01327 0.00000 -0.02598 -0.02623 -2.03141 D12 -2.32596 0.00504 0.00000 0.01912 0.01896 -2.30700 D13 0.00444 0.00253 0.00000 0.00942 0.00943 0.01388 D14 1.95072 -0.00868 0.00000 -0.00666 -0.00689 1.94383 D15 2.00759 0.01436 0.00000 0.03058 0.03054 2.03812 D16 -1.94520 0.01186 0.00000 0.02088 0.02101 -1.92419 D17 0.00108 0.00065 0.00000 0.00479 0.00469 0.00577 D18 -1.15807 0.00605 0.00000 0.00530 0.00560 -1.15248 D19 3.11306 0.00259 0.00000 -0.00160 -0.00168 3.11138 D20 0.83503 0.00819 0.00000 0.00962 0.00961 0.84464 D21 1.06458 -0.00150 0.00000 -0.00696 -0.00671 1.05788 D22 -0.94746 -0.00496 0.00000 -0.01386 -0.01399 -0.96145 D23 3.05769 0.00064 0.00000 -0.00264 -0.00269 3.05499 D24 3.08418 0.00464 0.00000 0.00500 0.00520 3.08938 D25 1.07213 0.00118 0.00000 -0.00190 -0.00208 1.07005 D26 -1.20591 0.00678 0.00000 0.00931 0.00921 -1.19669 D27 -0.14918 -0.00070 0.00000 0.01136 0.01144 -0.13775 D28 -2.94683 -0.01583 0.00000 -0.00303 -0.00309 -2.94992 D29 -2.42820 0.02061 0.00000 0.03602 0.03615 -2.39206 D30 1.05734 0.00548 0.00000 0.02163 0.02162 1.07896 D31 1.86950 0.02431 0.00000 0.04035 0.04043 1.90993 D32 -0.92815 0.00917 0.00000 0.02596 0.02591 -0.90224 D33 -1.06844 -0.00020 0.00000 -0.00903 -0.00930 -1.07774 D34 0.88487 0.01435 0.00000 0.01489 0.01490 0.89977 D35 -3.05743 -0.00064 0.00000 -0.00600 -0.00608 -3.06352 D36 1.15329 -0.00816 0.00000 -0.02391 -0.02384 1.12945 D37 3.10660 0.00639 0.00000 0.00002 0.00035 3.10696 D38 -0.83570 -0.00860 0.00000 -0.02088 -0.02063 -0.85633 D39 -3.08848 -0.00715 0.00000 -0.01414 -0.01439 -3.10286 D40 -1.13516 0.00740 0.00000 0.00979 0.00981 -1.12536 D41 1.20572 -0.00759 0.00000 -0.01110 -0.01117 1.19454 D42 0.20761 0.00963 0.00000 0.00102 0.00128 0.20889 D43 3.12101 0.01376 0.00000 0.02786 0.02783 -3.13435 D44 1.18866 0.01405 0.00000 0.00512 0.00521 1.19387 D45 -0.16519 -0.01052 0.00000 -0.01113 -0.01132 -0.17651 D46 3.08934 0.00164 0.00000 -0.00278 -0.00281 3.08653 D47 3.09204 0.01043 0.00000 0.00926 0.00938 3.10142 D48 1.73819 -0.01414 0.00000 -0.00699 -0.00715 1.73104 D49 -1.29046 -0.00198 0.00000 0.00136 0.00136 -1.28911 D50 -1.30815 0.02039 0.00000 0.01856 0.01863 -1.28953 D51 -2.66201 -0.00418 0.00000 0.00230 0.00210 -2.65991 D52 0.59253 0.00798 0.00000 0.01066 0.01060 0.60313 D53 0.00008 0.00012 0.00000 -0.00249 -0.00252 -0.00244 D54 1.68772 0.01925 0.00000 0.02788 0.02793 1.71565 D55 -2.51876 0.00848 0.00000 0.01848 0.01855 -2.50021 D56 -1.68831 -0.01946 0.00000 -0.03167 -0.03174 -1.72005 D57 -0.00067 -0.00032 0.00000 -0.00130 -0.00129 -0.00196 D58 2.07603 -0.01109 0.00000 -0.01070 -0.01066 2.06537 D59 2.51875 -0.00824 0.00000 -0.01941 -0.01950 2.49925 D60 -2.07679 0.01089 0.00000 0.01096 0.01095 -2.06585 D61 -0.00010 0.00012 0.00000 0.00156 0.00158 0.00148 D62 -1.14801 -0.02011 0.00000 -0.01008 -0.01011 -1.15812 D63 2.34827 -0.02100 0.00000 -0.02004 -0.02013 2.32814 D64 0.18253 0.00953 0.00000 0.00876 0.00886 0.19139 D65 -2.60437 0.00864 0.00000 -0.00121 -0.00116 -2.60553 D66 -3.10028 -0.00393 0.00000 0.00075 0.00077 -3.09951 D67 0.39601 -0.00482 0.00000 -0.00922 -0.00926 0.38675 D68 -1.18751 -0.01275 0.00000 -0.01141 -0.01140 -1.19892 D69 -3.09036 -0.00877 0.00000 -0.01694 -0.01693 -3.10729 D70 1.30973 -0.01898 0.00000 -0.02780 -0.02774 1.28198 D71 0.17796 0.00832 0.00000 0.01456 0.01463 0.19258 D72 -1.72489 0.01230 0.00000 0.00903 0.00910 -1.71579 D73 2.67520 0.00209 0.00000 -0.00184 -0.00171 2.67348 D74 -3.09062 -0.00250 0.00000 0.00237 0.00238 -3.08824 D75 1.28972 0.00148 0.00000 -0.00316 -0.00315 1.28657 D76 -0.59338 -0.00872 0.00000 -0.01402 -0.01396 -0.60734 D77 1.14039 0.02248 0.00000 0.01931 0.01928 1.15966 D78 -2.35886 0.02293 0.00000 0.03371 0.03399 -2.32487 D79 -0.18943 -0.00960 0.00000 -0.01626 -0.01636 -0.20580 D80 2.59451 -0.00915 0.00000 -0.00185 -0.00165 2.59286 D81 3.10139 0.00295 0.00000 -0.00298 -0.00311 3.09828 D82 -0.39786 0.00340 0.00000 0.01143 0.01160 -0.38625 D83 0.00142 0.00022 0.00000 0.00498 0.00498 0.00640 D84 -2.68572 -0.01531 0.00000 -0.02871 -0.02835 -2.71406 D85 2.68702 0.01515 0.00000 0.03256 0.03236 2.71938 D86 -0.00011 -0.00038 0.00000 -0.00113 -0.00097 -0.00108 Item Value Threshold Converged? Maximum Force 0.084715 0.000450 NO RMS Force 0.020099 0.000300 NO Maximum Displacement 0.131299 0.001800 NO RMS Displacement 0.031023 0.001200 NO Predicted change in Energy=-5.194899D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.119839 1.445730 -1.105978 2 6 0 0.675202 0.111207 -0.666224 3 6 0 0.676288 0.100417 0.688809 4 6 0 0.124454 1.417628 1.131453 5 8 0 -0.069290 2.407237 -0.073636 6 8 0 -0.025158 2.133173 2.110995 7 8 0 0.025247 2.033973 -2.192556 8 6 0 -1.405826 -1.278016 0.786374 9 6 0 -0.171393 -1.782330 1.532735 10 6 0 -0.186724 -1.717986 -1.542622 11 6 0 -1.415520 -1.246432 -0.770617 12 1 0 -1.944728 -2.218104 1.111028 13 1 0 -1.940728 -0.414861 1.246479 14 1 0 -1.956628 -2.173412 -1.126873 15 1 0 -1.953754 -0.366000 -1.192985 16 6 0 0.764075 -2.388770 0.648199 17 6 0 0.761555 -2.366192 -0.767077 18 1 0 -0.243362 -1.620168 -2.623752 19 1 0 -0.226258 -1.721663 2.615099 20 1 0 1.223885 -3.097450 -1.445587 21 1 0 1.228985 -3.143401 1.301262 22 1 0 1.699913 0.040860 -1.027970 23 1 0 1.702898 0.030195 1.046259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510881 0.000000 3 C 2.311009 1.355077 0.000000 4 C 2.237613 2.289477 1.495159 0.000000 5 O 1.423375 2.485394 2.541383 1.571337 0.000000 6 O 3.292798 3.505966 2.578126 1.222248 2.202197 7 O 1.239205 2.539519 3.530546 3.382123 2.153621 8 C 3.650677 2.893209 2.498958 3.118867 4.013356 9 C 4.179473 3.022851 2.230585 3.238562 4.488131 10 C 3.208385 2.203845 3.005106 4.132745 4.380545 11 C 3.117296 2.495035 2.884370 3.617542 3.955681 12 H 4.754075 3.930439 3.524703 4.183358 5.129763 13 H 3.638927 3.283028 2.724936 2.763372 3.634449 14 H 4.172570 3.515425 3.924187 4.725094 5.064948 15 H 2.754945 2.723346 3.267386 3.592115 3.534825 16 C 4.265626 2.825861 2.491065 3.889899 4.921100 17 C 3.880387 2.480954 2.865490 4.281076 4.894567 18 H 3.440244 2.770078 3.844376 4.844075 4.770050 19 H 4.898834 3.865116 2.800920 3.489893 4.929680 20 H 4.687721 3.347228 3.883538 5.313738 5.818602 21 H 5.299541 3.843196 3.347078 4.695936 5.863910 22 H 2.115745 1.088964 1.999672 3.006771 3.104927 23 H 3.023564 1.998830 1.089326 2.103263 3.169407 6 7 8 9 10 6 O 0.000000 7 O 4.304989 0.000000 8 C 3.911147 4.678810 0.000000 9 C 3.960673 5.336724 1.528140 0.000000 10 C 5.310974 3.813731 2.665334 3.076068 0.000000 11 C 4.653872 3.854709 1.557342 2.672166 1.525875 12 H 4.859866 5.733640 1.131186 1.874153 3.222197 13 H 3.302919 4.657124 1.114833 2.254431 3.543127 14 H 5.723726 4.771331 2.183033 3.226999 1.874252 15 H 4.569643 3.267332 2.247190 3.551387 2.252222 16 C 4.817741 5.308145 2.441585 1.423121 2.480658 17 C 5.398750 4.683545 2.880083 2.549592 1.385956 18 H 6.045909 3.689285 3.619026 4.160272 1.087023 19 H 3.892855 6.105866 2.220909 1.085450 4.157910 20 H 6.447387 5.322236 3.899663 3.542138 1.975387 21 H 5.483683 6.360892 3.269098 1.966508 3.481913 22 H 4.148102 2.851888 3.831044 3.658281 2.630172 23 H 2.922731 4.161677 3.382768 2.652334 3.650905 11 12 13 14 15 11 C 0.000000 12 H 2.182841 0.000000 13 H 2.244111 1.808328 0.000000 14 H 1.130932 2.238379 2.953905 0.000000 15 H 1.115012 2.956154 2.439988 1.808623 0.000000 16 C 2.840530 2.753352 3.401502 3.255685 3.855924 17 C 2.448169 3.297450 3.894154 2.748661 3.399275 18 H 2.224352 4.147379 4.394600 2.341369 2.558412 19 H 3.619843 2.337054 2.553479 4.147362 4.395858 20 H 3.293677 4.165289 4.945531 3.327325 4.197858 21 H 3.858054 3.311317 4.182704 4.121268 4.905615 22 H 3.380722 4.791831 4.316836 4.275872 3.679953 23 H 3.828231 4.285350 3.676163 4.792757 4.306076 16 17 18 19 20 16 C 0.000000 17 C 1.415458 0.000000 18 H 3.508752 2.239119 0.000000 19 H 2.300975 3.581941 5.239862 0.000000 20 H 2.257785 1.099483 2.392331 4.526022 0.000000 21 H 1.100955 2.258444 4.460244 2.421826 2.747238 22 H 3.096520 2.596629 3.013611 4.482028 3.201562 23 H 2.625116 3.149124 4.469967 3.041695 4.027519 21 22 23 21 H 0.000000 22 H 3.973238 0.000000 23 H 3.218903 2.074258 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 -1.541677 -1.084443 -0.089032 2 6 0 -0.225344 -0.656428 -0.694699 3 6 0 -0.210708 0.698432 -0.714046 4 6 0 -1.507326 1.152630 -0.124144 5 8 0 -2.493308 -0.046531 0.118656 6 8 0 -2.214617 2.136414 0.036483 7 8 0 -2.129520 -2.167733 0.039624 8 6 0 1.237289 0.818709 1.319086 9 6 0 1.701914 1.547153 0.058648 10 6 0 1.629297 -1.527508 0.116756 11 6 0 1.201582 -0.737908 1.350403 12 1 0 2.195909 1.147282 1.821749 13 1 0 0.393949 1.288642 1.876575 14 1 0 2.145221 -1.090111 1.864706 15 1 0 0.338554 -1.150267 1.923460 16 6 0 2.273987 0.648429 -0.884910 17 6 0 2.247446 -0.766609 -0.862937 18 1 0 1.530338 -2.607474 0.190927 19 1 0 1.646234 2.630338 0.101219 20 1 0 2.960780 -1.453539 -1.340583 21 1 0 3.014417 1.292840 -1.383509 22 1 0 -0.190561 -1.031803 -1.716328 23 1 0 -0.174050 1.042161 -1.747070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2771434 0.7635405 0.5861429 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 461.3953347410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.001751 -0.001126 0.004567 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.124822051583 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0027 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 -0.007817030 0.061698394 -0.036768520 2 6 0.008087883 0.052456926 -0.064873341 3 6 0.007173531 0.053476615 0.064741469 4 6 -0.014487152 0.073901185 0.002761286 5 8 0.013169261 -0.121317324 0.030229834 6 8 0.001048617 -0.030660786 -0.000918221 7 8 -0.000445048 -0.031347930 0.004740539 8 6 -0.001771382 -0.035577971 -0.002388029 9 6 0.010589603 0.050720820 -0.102476357 10 6 -0.006751079 0.060448778 0.068203631 11 6 -0.000864228 -0.036294375 0.003309961 12 1 -0.025755431 0.001307769 -0.008658972 13 1 0.008164706 0.002874424 -0.004073924 14 1 -0.025738588 0.001051319 0.008971167 15 1 0.008518728 0.002824512 0.004251500 16 6 -0.036868703 -0.021210084 0.037453767 17 6 -0.025068726 -0.027819803 -0.000689139 18 1 0.006042975 -0.002286451 -0.004192381 19 1 0.010053129 -0.004854937 0.002410611 20 1 0.028738133 -0.003991818 0.014481064 21 1 0.028906604 -0.004185286 -0.016460293 22 1 0.007495285 -0.020651023 -0.030491176 23 1 0.007578911 -0.020562954 0.030435521 ------------------------------------------------------------------- Cartesian Forces: Max 0.121317324 RMS 0.033706746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066109907 RMS 0.016020395 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06711 -0.00258 0.00146 0.00308 0.00425 Eigenvalues --- 0.00505 0.00709 0.00837 0.01014 0.01239 Eigenvalues --- 0.01607 0.01747 0.01905 0.02065 0.02338 Eigenvalues --- 0.02590 0.02928 0.03062 0.03496 0.03576 Eigenvalues --- 0.03758 0.03783 0.04426 0.04771 0.04850 Eigenvalues --- 0.05148 0.06973 0.07184 0.07572 0.08781 Eigenvalues --- 0.09030 0.09825 0.10196 0.10626 0.11316 Eigenvalues --- 0.12256 0.13758 0.13858 0.15679 0.16717 Eigenvalues --- 0.20148 0.26318 0.27087 0.28756 0.30989 Eigenvalues --- 0.31771 0.32068 0.32088 0.33608 0.35925 Eigenvalues --- 0.36140 0.36766 0.37599 0.38083 0.38977 Eigenvalues --- 0.39620 0.40350 0.41055 0.43381 0.59982 Eigenvalues --- 0.78041 1.06349 1.07962 Eigenvectors required to have negative eigenvalues: R8 R5 D64 R16 D79 1 0.51248 0.46385 -0.18698 -0.18070 0.17998 R23 D45 D71 D80 D65 1 0.17343 0.17214 -0.17021 0.12689 -0.12664 RFO step: Lambda0=6.754601174D-05 Lambda=-1.38832222D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.356 Iteration 1 RMS(Cart)= 0.03533089 RMS(Int)= 0.00111158 Iteration 2 RMS(Cart)= 0.00130699 RMS(Int)= 0.00046312 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00046312 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85515 -0.02139 0.00000 -0.02317 -0.02233 2.83282 R2 2.68979 -0.01589 0.00000 0.04878 0.04893 2.73872 R3 2.34176 -0.01900 0.00000 -0.01913 -0.01913 2.32263 R4 2.56072 0.06611 0.00000 0.02928 0.02995 2.59068 R5 4.16466 -0.00059 0.00000 -0.00667 -0.00641 4.15825 R6 2.05784 0.01852 0.00000 0.00831 0.00831 2.06615 R7 2.82544 -0.01719 0.00000 -0.00146 -0.00199 2.82345 R8 4.21520 0.00014 0.00000 0.00079 0.00063 4.21582 R9 2.05853 0.01846 0.00000 0.00754 0.00754 2.06607 R10 2.96940 -0.04108 0.00000 -0.17334 -0.17430 2.79509 R11 2.30971 -0.01881 0.00000 0.00638 0.00638 2.31609 R12 2.88777 -0.00508 0.00000 -0.02142 -0.02121 2.86656 R13 2.94295 -0.03724 0.00000 -0.03798 -0.03782 2.90513 R14 2.13763 0.00870 0.00000 0.00650 0.00650 2.14413 R15 2.10673 -0.00337 0.00000 0.00051 0.00051 2.10724 R16 2.68931 -0.02560 0.00000 -0.02584 -0.02600 2.66331 R17 2.05120 0.00162 0.00000 0.00516 0.00516 2.05636 R18 2.88349 -0.00638 0.00000 -0.02063 -0.02069 2.86280 R19 2.61908 0.01118 0.00000 0.00092 0.00074 2.61981 R20 2.05418 0.00365 0.00000 0.00498 0.00498 2.05915 R21 2.13715 0.00863 0.00000 0.00639 0.00639 2.14354 R22 2.10707 -0.00349 0.00000 0.00037 0.00037 2.10743 R23 2.67483 -0.02719 0.00000 -0.01590 -0.01620 2.65863 R24 2.08050 0.00531 0.00000 0.00232 0.00232 2.08283 R25 2.07772 0.00580 0.00000 0.00161 0.00161 2.07933 A1 2.02017 -0.04293 0.00000 -0.05934 -0.05783 1.96235 A2 2.34978 -0.00623 0.00000 0.03892 0.03798 2.38775 A3 1.88089 0.05081 0.00000 0.03034 0.02912 1.91000 A4 1.87379 0.00359 0.00000 -0.00673 -0.00718 1.86661 A5 2.06419 0.00404 0.00000 -0.03369 -0.03476 2.02943 A6 1.88206 0.00353 0.00000 0.03689 0.03650 1.91855 A7 1.97290 -0.01730 0.00000 -0.01587 -0.01655 1.95635 A8 1.90807 0.01424 0.00000 0.03160 0.03132 1.93939 A9 1.75413 -0.00602 0.00000 -0.00204 -0.00138 1.75275 A10 1.86370 0.00580 0.00000 0.00798 0.00713 1.87083 A11 1.96573 -0.02012 0.00000 -0.02412 -0.02354 1.94219 A12 1.90646 0.01564 0.00000 0.03540 0.03454 1.94100 A13 2.08442 0.00601 0.00000 -0.02660 -0.02776 2.05666 A14 1.88334 0.00199 0.00000 0.02963 0.02922 1.91256 A15 1.75136 -0.00724 0.00000 -0.01368 -0.01300 1.73837 A16 1.95335 -0.03364 0.00000 -0.00530 -0.00558 1.94778 A17 2.49510 -0.00958 0.00000 -0.05714 -0.05724 2.43786 A18 1.80374 0.04457 0.00000 0.06843 0.06885 1.87259 A19 1.68546 0.06579 0.00000 0.06636 0.06645 1.75192 A20 2.09442 -0.00611 0.00000 -0.01438 -0.01434 2.08008 A21 1.54119 0.02301 0.00000 0.05067 0.05074 1.59193 A22 2.02810 -0.00279 0.00000 -0.01427 -0.01452 2.01357 A23 1.87636 -0.01227 0.00000 -0.00908 -0.00886 1.86749 A24 1.97570 0.00371 0.00000 0.00561 0.00505 1.98075 A25 1.87174 -0.00276 0.00000 -0.00650 -0.00632 1.86542 A26 1.41380 0.02116 0.00000 0.03282 0.03220 1.44600 A27 1.44519 0.01494 0.00000 0.02128 0.02093 1.46611 A28 1.92762 -0.01774 0.00000 -0.02537 -0.02545 1.90217 A29 1.94772 0.02058 0.00000 0.03898 0.03877 1.98649 A30 2.01279 -0.00686 0.00000 -0.00717 -0.00689 2.00590 A31 2.31423 -0.01504 0.00000 -0.03353 -0.03370 2.28053 A32 1.42756 0.02226 0.00000 0.03639 0.03621 1.46377 A33 1.46869 0.00807 0.00000 0.01341 0.01325 1.48194 A34 1.91899 -0.01658 0.00000 -0.02469 -0.02501 1.89398 A35 1.99590 0.01028 0.00000 0.02549 0.02518 2.02108 A36 2.01909 -0.00592 0.00000 -0.00793 -0.00754 2.01155 A37 2.25787 -0.00568 0.00000 -0.01971 -0.01991 2.23796 A38 2.08811 -0.00809 0.00000 -0.01289 -0.01316 2.07495 A39 1.87685 -0.01231 0.00000 -0.00727 -0.00717 1.86968 A40 1.97984 0.00467 0.00000 0.00367 0.00330 1.98314 A41 1.54342 0.02350 0.00000 0.05003 0.05026 1.59367 A42 2.02763 -0.00207 0.00000 -0.01498 -0.01522 2.01240 A43 1.87227 -0.00289 0.00000 -0.00570 -0.00555 1.86672 A44 2.23128 -0.01210 0.00000 -0.02868 -0.02848 2.20280 A45 1.77315 0.03638 0.00000 0.07054 0.07036 1.84351 A46 2.22030 -0.02244 0.00000 -0.02987 -0.03036 2.18993 A47 2.17509 -0.00760 0.00000 -0.01625 -0.01615 2.15894 A48 1.82704 0.03264 0.00000 0.05944 0.05927 1.88630 A49 2.22142 -0.02282 0.00000 -0.02925 -0.02994 2.19148 D1 0.15497 -0.00136 0.00000 -0.01355 -0.01351 0.14146 D2 2.41206 -0.01901 0.00000 -0.07086 -0.07007 2.34199 D3 -1.89921 -0.02180 0.00000 -0.06632 -0.06661 -1.96582 D4 2.98611 0.01349 0.00000 0.03425 0.03438 3.02049 D5 -1.03998 -0.00416 0.00000 -0.02305 -0.02217 -1.06215 D6 0.93193 -0.00696 0.00000 -0.01852 -0.01871 0.91322 D7 -0.21333 -0.00655 0.00000 0.00904 0.00906 -0.20427 D8 -3.12461 -0.01214 0.00000 -0.03262 -0.03174 3.12683 D9 0.00095 -0.00010 0.00000 -0.00703 -0.00658 -0.00564 D10 2.32182 -0.00319 0.00000 -0.05538 -0.05556 2.26626 D11 -2.03141 -0.01355 0.00000 -0.06424 -0.06445 -2.09586 D12 -2.30700 0.00533 0.00000 0.05720 0.05776 -2.24924 D13 0.01388 0.00225 0.00000 0.00885 0.00878 0.02266 D14 1.94383 -0.00812 0.00000 -0.00001 -0.00011 1.94372 D15 2.03812 0.01355 0.00000 0.04956 0.05020 2.08832 D16 -1.92419 0.01047 0.00000 0.00121 0.00122 -1.92296 D17 0.00577 0.00010 0.00000 -0.00765 -0.00767 -0.00190 D18 -1.15248 0.00714 0.00000 0.05142 0.05081 -1.10166 D19 3.11138 0.00235 0.00000 0.03472 0.03367 -3.13814 D20 0.84464 0.00816 0.00000 0.05495 0.05411 0.89875 D21 1.05788 -0.00090 0.00000 -0.00544 -0.00486 1.05302 D22 -0.96145 -0.00569 0.00000 -0.02215 -0.02201 -0.98346 D23 3.05499 0.00012 0.00000 -0.00191 -0.00156 3.05343 D24 3.08938 0.00505 0.00000 0.02357 0.02378 3.11316 D25 1.07005 0.00026 0.00000 0.00686 0.00664 1.07668 D26 -1.19669 0.00606 0.00000 0.02709 0.02708 -1.16961 D27 -0.13775 -0.00067 0.00000 0.00945 0.00970 -0.12805 D28 -2.94992 -0.01413 0.00000 -0.03836 -0.03786 -2.98778 D29 -2.39206 0.01732 0.00000 0.05868 0.05846 -2.33359 D30 1.07896 0.00385 0.00000 0.01087 0.01090 1.08986 D31 1.90993 0.02160 0.00000 0.06990 0.07035 1.98029 D32 -0.90224 0.00813 0.00000 0.02209 0.02279 -0.87944 D33 -1.07774 -0.00125 0.00000 -0.00981 -0.01046 -1.08819 D34 0.89977 0.01227 0.00000 0.01888 0.01894 0.91871 D35 -3.06352 -0.00123 0.00000 -0.01345 -0.01364 -3.07716 D36 1.12945 -0.00736 0.00000 -0.04721 -0.04719 1.08226 D37 3.10696 0.00616 0.00000 -0.01852 -0.01780 3.08916 D38 -0.85633 -0.00733 0.00000 -0.05086 -0.05038 -0.90671 D39 -3.10286 -0.00716 0.00000 -0.03340 -0.03375 -3.13662 D40 -1.12536 0.00636 0.00000 -0.00471 -0.00436 -1.12972 D41 1.19454 -0.00714 0.00000 -0.03705 -0.03694 1.15760 D42 0.20889 0.00764 0.00000 -0.00885 -0.00927 0.19962 D43 -3.13435 0.01093 0.00000 0.00095 0.00275 -3.13160 D44 1.19387 0.01064 0.00000 0.00733 0.00775 1.20162 D45 -0.17651 -0.01008 0.00000 -0.02102 -0.02134 -0.19785 D46 3.08653 0.00051 0.00000 -0.00603 -0.00599 3.08054 D47 3.10142 0.00910 0.00000 0.02474 0.02508 3.12650 D48 1.73104 -0.01161 0.00000 -0.00360 -0.00401 1.72703 D49 -1.28911 -0.00102 0.00000 0.01138 0.01134 -1.27776 D50 -1.28953 0.01734 0.00000 0.04134 0.04149 -1.24803 D51 -2.65991 -0.00337 0.00000 0.01299 0.01240 -2.64750 D52 0.60313 0.00722 0.00000 0.02798 0.02775 0.63089 D53 -0.00244 0.00006 0.00000 -0.00246 -0.00252 -0.00496 D54 1.71565 0.01779 0.00000 0.04882 0.04882 1.76447 D55 -2.50021 0.00880 0.00000 0.03910 0.03914 -2.46106 D56 -1.72005 -0.01788 0.00000 -0.05291 -0.05301 -1.77306 D57 -0.00196 -0.00016 0.00000 -0.00163 -0.00167 -0.00363 D58 2.06537 -0.00914 0.00000 -0.01136 -0.01135 2.05402 D59 2.49925 -0.00860 0.00000 -0.04222 -0.04236 2.45689 D60 -2.06585 0.00912 0.00000 0.00906 0.00898 -2.05686 D61 0.00148 0.00013 0.00000 -0.00066 -0.00069 0.00079 D62 -1.15812 -0.01594 0.00000 -0.01701 -0.01715 -1.17527 D63 2.32814 -0.01848 0.00000 -0.04905 -0.04956 2.27858 D64 0.19139 0.00927 0.00000 0.01973 0.01990 0.21129 D65 -2.60553 0.00672 0.00000 -0.01231 -0.01250 -2.61804 D66 -3.09951 -0.00220 0.00000 0.00539 0.00545 -3.09406 D67 0.38675 -0.00474 0.00000 -0.02665 -0.02696 0.35980 D68 -1.19892 -0.00926 0.00000 -0.00189 -0.00245 -1.20136 D69 -3.10729 -0.00751 0.00000 -0.02093 -0.02138 -3.12867 D70 1.28198 -0.01595 0.00000 -0.03797 -0.03825 1.24373 D71 0.19258 0.00826 0.00000 0.02500 0.02520 0.21779 D72 -1.71579 0.01002 0.00000 0.00597 0.00627 -1.70952 D73 2.67348 0.00158 0.00000 -0.01107 -0.01060 2.66289 D74 -3.08824 -0.00104 0.00000 0.00885 0.00877 -3.07947 D75 1.28657 0.00072 0.00000 -0.01018 -0.01016 1.27641 D76 -0.60734 -0.00772 0.00000 -0.02722 -0.02703 -0.63437 D77 1.15966 0.01745 0.00000 0.01569 0.01591 1.17557 D78 -2.32487 0.01996 0.00000 0.05031 0.05110 -2.27377 D79 -0.20580 -0.00924 0.00000 -0.02632 -0.02653 -0.23233 D80 2.59286 -0.00673 0.00000 0.00830 0.00866 2.60152 D81 3.09828 0.00134 0.00000 -0.00946 -0.00956 3.08872 D82 -0.38625 0.00385 0.00000 0.02517 0.02563 -0.36062 D83 0.00640 0.00016 0.00000 0.00411 0.00413 0.01053 D84 -2.71406 -0.01460 0.00000 -0.05627 -0.05517 -2.76923 D85 2.71938 0.01460 0.00000 0.06187 0.06094 2.78032 D86 -0.00108 -0.00016 0.00000 0.00148 0.00165 0.00056 Item Value Threshold Converged? Maximum Force 0.066110 0.000450 NO RMS Force 0.016020 0.000300 NO Maximum Displacement 0.150171 0.001800 NO RMS Displacement 0.035572 0.001200 NO Predicted change in Energy=-5.847586D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.115007 1.415859 -1.127939 2 6 0 0.717690 0.116237 -0.686412 3 6 0 0.712597 0.118649 0.684503 4 6 0 0.116735 1.417207 1.121590 5 8 0 -0.103720 2.327770 -0.022968 6 8 0 -0.051812 2.070666 2.144692 7 8 0 -0.047537 2.013382 -2.189632 8 6 0 -1.412866 -1.263660 0.769266 9 6 0 -0.176432 -1.760470 1.494147 10 6 0 -0.189819 -1.709504 -1.514115 11 6 0 -1.421897 -1.240368 -0.767859 12 1 0 -1.999036 -2.180465 1.090584 13 1 0 -1.914419 -0.380746 1.230094 14 1 0 -2.008108 -2.148352 -1.112219 15 1 0 -1.927504 -0.344398 -1.198302 16 6 0 0.761417 -2.391890 0.652693 17 6 0 0.758221 -2.377015 -0.754112 18 1 0 -0.237530 -1.611363 -2.598294 19 1 0 -0.222171 -1.691637 2.579184 20 1 0 1.262437 -3.108783 -1.402975 21 1 0 1.270362 -3.138957 1.283308 22 1 0 1.735114 0.025769 -1.076418 23 1 0 1.726241 0.027702 1.083998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499063 0.000000 3 C 2.307555 1.370926 0.000000 4 C 2.249530 2.307063 1.494105 0.000000 5 O 1.449270 2.450663 2.459086 1.479100 0.000000 6 O 3.341664 3.525206 2.554769 1.225624 2.183472 7 O 1.229084 2.538583 3.525403 3.368471 2.190075 8 C 3.621271 2.926155 2.536840 3.106584 3.903828 9 C 4.129084 3.012693 2.230916 3.212846 4.361265 10 C 3.163849 2.200453 2.998403 4.100883 4.304708 11 C 3.089866 2.534727 2.917592 3.605567 3.876088 12 H 4.724888 3.976575 3.578237 4.173810 5.015616 13 H 3.592587 3.293627 2.729153 2.714774 3.490681 14 H 4.148670 3.569264 3.971113 4.713605 4.984860 15 H 2.697277 2.733362 3.275592 3.558661 3.442104 16 C 4.252934 2.843556 2.511215 3.891619 4.845634 17 C 3.865147 2.494500 2.880978 4.280875 4.838648 18 H 3.383829 2.748152 3.830462 4.809915 4.708182 19 H 4.849019 3.849138 2.782219 3.450268 4.789662 20 H 4.675962 3.348278 3.882809 5.307603 5.772946 21 H 5.281600 3.844675 3.358819 4.702727 5.786152 22 H 2.135357 1.093362 2.038384 3.063737 3.128941 23 H 3.068505 2.039452 1.093317 2.126651 3.140771 6 7 8 9 10 6 O 0.000000 7 O 4.334705 0.000000 8 C 3.855126 4.621494 0.000000 9 C 3.887974 5.275301 1.516918 0.000000 10 C 5.262661 3.786350 2.628394 3.008724 0.000000 11 C 4.617687 3.807517 1.537329 2.634077 1.514927 12 H 4.793218 5.670671 1.134623 1.913411 3.206171 13 H 3.211731 4.572923 1.115103 2.234717 3.502931 14 H 5.677559 4.724901 2.162632 3.209149 1.913187 15 H 4.530603 3.174293 2.231865 3.510099 2.232219 16 C 4.775124 5.304680 2.452345 1.409361 2.462835 17 C 5.370390 4.688875 2.876432 2.511648 1.386346 18 H 6.007308 3.652653 3.583682 4.095613 1.089657 19 H 3.791138 6.041463 2.208330 1.088180 4.093467 20 H 6.414038 5.345225 3.909009 3.504513 2.019748 21 H 5.443372 6.351753 3.313712 2.009451 3.464252 22 H 4.213105 2.892697 3.870265 3.667760 2.628330 23 H 2.908651 4.219700 3.408909 2.643093 3.665973 11 12 13 14 15 11 C 0.000000 12 H 2.161176 0.000000 13 H 2.230099 1.807099 0.000000 14 H 1.134311 2.203055 2.935921 0.000000 15 H 1.115205 2.935176 2.428703 1.807804 0.000000 16 C 2.847952 2.802954 3.396791 3.293098 3.853401 17 C 2.458672 3.323251 3.881387 2.798768 3.397345 18 H 2.211527 4.127299 4.356940 2.373125 2.534006 19 H 3.584088 2.368994 2.530254 4.126090 4.358052 20 H 3.331665 4.209135 4.946478 3.421028 4.226043 21 H 3.880746 3.412450 4.213477 4.179500 4.918770 22 H 3.415410 4.848426 4.336397 4.328949 3.683293 23 H 3.866283 4.330557 3.666412 4.848086 4.324026 16 17 18 19 20 16 C 0.000000 17 C 1.406888 0.000000 18 H 3.489418 2.231311 0.000000 19 H 2.273581 3.541437 5.178124 0.000000 20 H 2.233994 1.100337 2.433301 4.479950 0.000000 21 H 1.102184 2.234709 4.435552 2.449833 2.686464 22 H 3.127776 2.613728 2.981214 4.488192 3.186767 23 H 2.640328 3.177794 4.483549 2.998001 4.029601 21 22 23 21 H 0.000000 22 H 3.974895 0.000000 23 H 3.205507 2.160435 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 -1.511528 -1.122292 -0.116774 2 6 0 -0.229087 -0.676361 -0.752132 3 6 0 -0.239522 0.694525 -0.753946 4 6 0 -1.526279 1.127151 -0.129894 5 8 0 -2.424589 -0.021521 0.117755 6 8 0 -2.181659 2.147299 0.048799 7 8 0 -2.098745 -2.186582 0.065188 8 6 0 1.191871 0.798418 1.337913 9 6 0 1.655146 1.519717 0.086457 10 6 0 1.622379 -1.488680 0.116317 11 6 0 1.177928 -0.738749 1.355297 12 1 0 2.120284 1.128118 1.900689 13 1 0 0.318277 1.256710 1.857775 14 1 0 2.101479 -1.074757 1.921702 15 1 0 0.296672 -1.171755 1.884045 16 6 0 2.269318 0.677070 -0.861718 17 6 0 2.262880 -0.729762 -0.851028 18 1 0 1.531830 -2.573148 0.171832 19 1 0 1.580963 2.604559 0.128293 20 1 0 2.986427 -1.376977 -1.369037 21 1 0 3.000448 1.309358 -1.391313 22 1 0 -0.160261 -1.071136 -1.769411 23 1 0 -0.174817 1.089250 -1.771466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2714891 0.7773296 0.5966266 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.7299430709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.002569 0.002594 -0.002946 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.699588249861E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 1.0015 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 -0.010214592 0.050792182 -0.013547273 2 6 0.010450240 0.041412195 -0.045071390 3 6 0.011255424 0.039135072 0.047010291 4 6 -0.012568707 0.056445720 0.002639592 5 8 0.011781182 -0.094784062 0.004206622 6 8 0.000787148 -0.023808096 0.001499321 7 8 0.000194028 -0.021440539 0.003206836 8 6 -0.004186583 -0.033288175 0.003813453 9 6 0.009116173 0.047779464 -0.080384869 10 6 -0.002052749 0.053127266 0.056159290 11 6 -0.003139898 -0.033338340 -0.003034453 12 1 -0.020552296 0.003441669 -0.006185612 13 1 0.006991391 0.003227445 -0.003461326 14 1 -0.020566790 0.003250880 0.006539580 15 1 0.007092202 0.003121847 0.003616466 16 6 -0.029174329 -0.023198239 0.032735961 17 6 -0.022171923 -0.026802716 -0.007053121 18 1 0.005967251 -0.002625843 -0.003381089 19 1 0.008932343 -0.004413742 0.002327403 20 1 0.023476138 -0.000354777 0.011711907 21 1 0.023751595 -0.000452579 -0.013333199 22 1 0.002491744 -0.018449868 -0.024666413 23 1 0.002341007 -0.018776765 0.024652023 ------------------------------------------------------------------- Cartesian Forces: Max 0.094784062 RMS 0.026791101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048412857 RMS 0.012011269 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 --- -0.06688 -0.00098 0.00149 0.00347 0.00452 Eigenvalues --- 0.00519 0.00837 0.00955 0.01232 0.01603 Eigenvalues --- 0.01720 0.01873 0.01981 0.02331 0.02553 Eigenvalues --- 0.02893 0.03016 0.03323 0.03498 0.03704 Eigenvalues --- 0.03751 0.04158 0.04587 0.04814 0.04899 Eigenvalues --- 0.05348 0.06967 0.07174 0.07635 0.08750 Eigenvalues --- 0.09360 0.09786 0.10255 0.10809 0.11438 Eigenvalues --- 0.12519 0.13708 0.13835 0.15666 0.16651 Eigenvalues --- 0.20395 0.26391 0.27095 0.28813 0.31149 Eigenvalues --- 0.31839 0.32067 0.32179 0.33664 0.36116 Eigenvalues --- 0.36478 0.36759 0.37686 0.38084 0.39024 Eigenvalues --- 0.39649 0.40351 0.41074 0.43585 0.59989 Eigenvalues --- 0.77986 1.06440 1.07959 Eigenvectors required to have negative eigenvalues: R8 R5 D64 R16 D79 1 0.51354 0.46704 -0.18714 -0.18136 0.18085 D45 D71 R23 D80 D65 1 0.17447 -0.17173 0.17112 0.12565 -0.12560 RFO step: Lambda0=4.850640327D-04 Lambda=-9.14230717D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.06380885 RMS(Int)= 0.00314270 Iteration 2 RMS(Cart)= 0.00402821 RMS(Int)= 0.00153550 Iteration 3 RMS(Cart)= 0.00001539 RMS(Int)= 0.00153547 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00153547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83282 -0.01298 0.00000 -0.00247 -0.00118 2.83164 R2 2.73872 -0.02185 0.00000 -0.06076 -0.06326 2.67546 R3 2.32263 -0.01322 0.00000 -0.00498 -0.00498 2.31766 R4 2.59068 0.04631 0.00000 0.03325 0.03796 2.62864 R5 4.15825 -0.00019 0.00000 -0.00895 -0.00806 4.15019 R6 2.06615 0.01264 0.00000 0.00353 0.00353 2.06969 R7 2.82345 -0.01228 0.00000 -0.01184 -0.01112 2.81233 R8 4.21582 -0.00129 0.00000 0.04122 0.04120 4.25702 R9 2.06607 0.01274 0.00000 0.00379 0.00379 2.06986 R10 2.79509 -0.02568 0.00000 -0.00238 -0.00526 2.78984 R11 2.31609 -0.01155 0.00000 -0.01099 -0.01099 2.30510 R12 2.86656 -0.00285 0.00000 -0.02410 -0.02350 2.84306 R13 2.90513 -0.02470 0.00000 -0.01911 -0.01820 2.88693 R14 2.14413 0.00609 0.00000 0.00465 0.00465 2.14878 R15 2.10724 -0.00202 0.00000 0.00145 0.00145 2.10868 R16 2.66331 -0.01583 0.00000 -0.03353 -0.03486 2.62844 R17 2.05636 0.00167 0.00000 0.00691 0.00691 2.06328 R18 2.86280 -0.00392 0.00000 -0.02090 -0.02064 2.84216 R19 2.61981 0.00856 0.00000 -0.00446 -0.00552 2.61430 R20 2.05915 0.00287 0.00000 0.00653 0.00653 2.06568 R21 2.14354 0.00604 0.00000 0.00381 0.00381 2.14735 R22 2.10743 -0.00210 0.00000 0.00172 0.00172 2.10915 R23 2.65863 -0.01679 0.00000 -0.00479 -0.00696 2.65167 R24 2.08283 0.00365 0.00000 0.00078 0.00078 2.08360 R25 2.07933 0.00409 0.00000 0.00099 0.00099 2.08032 A1 1.96235 -0.02744 0.00000 -0.01261 -0.00955 1.95279 A2 2.38775 -0.00435 0.00000 -0.02673 -0.02897 2.35878 A3 1.91000 0.03327 0.00000 0.05077 0.04866 1.95866 A4 1.86661 0.00233 0.00000 -0.00071 -0.00409 1.86252 A5 2.02943 0.00225 0.00000 -0.10310 -0.10797 1.92146 A6 1.91855 0.00337 0.00000 0.06122 0.06082 1.97937 A7 1.95635 -0.01322 0.00000 -0.02508 -0.02638 1.92998 A8 1.93939 0.01150 0.00000 0.05265 0.05092 1.99031 A9 1.75275 -0.00539 0.00000 0.02533 0.02754 1.78028 A10 1.87083 0.00149 0.00000 -0.00029 -0.00166 1.86917 A11 1.94219 -0.01320 0.00000 -0.02336 -0.02360 1.91859 A12 1.94100 0.01252 0.00000 0.05219 0.05037 1.99137 A13 2.05666 0.00375 0.00000 -0.07804 -0.08294 1.97372 A14 1.91256 0.00330 0.00000 0.05787 0.05660 1.96916 A15 1.73837 -0.00676 0.00000 0.00185 0.00416 1.74253 A16 1.94778 -0.02549 0.00000 -0.02460 -0.02207 1.92570 A17 2.43786 -0.00953 0.00000 -0.00027 -0.00176 2.43610 A18 1.87259 0.03635 0.00000 0.03343 0.03170 1.90429 A19 1.75192 0.04841 0.00000 0.04213 0.04125 1.79316 A20 2.08008 -0.00499 0.00000 -0.02134 -0.02182 2.05826 A21 1.59193 0.01870 0.00000 0.06407 0.06431 1.65624 A22 2.01357 -0.00261 0.00000 -0.01506 -0.01549 1.99808 A23 1.86749 -0.00824 0.00000 -0.00651 -0.00628 1.86121 A24 1.98075 0.00219 0.00000 0.00212 0.00153 1.98228 A25 1.86542 -0.00241 0.00000 -0.00695 -0.00681 1.85860 A26 1.44600 0.01643 0.00000 0.03164 0.03041 1.47641 A27 1.46611 0.01057 0.00000 0.01908 0.01958 1.48569 A28 1.90217 -0.01331 0.00000 -0.02536 -0.02603 1.87614 A29 1.98649 0.01612 0.00000 0.05096 0.05121 2.03770 A30 2.00590 -0.00531 0.00000 -0.00694 -0.00619 1.99971 A31 2.28053 -0.01197 0.00000 -0.04520 -0.04624 2.23429 A32 1.46377 0.01743 0.00000 0.05218 0.05179 1.51556 A33 1.48194 0.00607 0.00000 0.01805 0.01846 1.50040 A34 1.89398 -0.01273 0.00000 -0.03814 -0.03932 1.85466 A35 2.02108 0.00870 0.00000 0.03241 0.03206 2.05314 A36 2.01155 -0.00452 0.00000 -0.00673 -0.00546 2.00609 A37 2.23796 -0.00538 0.00000 -0.02887 -0.03005 2.20791 A38 2.07495 -0.00656 0.00000 -0.01888 -0.01977 2.05519 A39 1.86968 -0.00836 0.00000 -0.00513 -0.00513 1.86455 A40 1.98314 0.00297 0.00000 0.00028 -0.00011 1.98303 A41 1.59367 0.01923 0.00000 0.06407 0.06448 1.65815 A42 2.01240 -0.00208 0.00000 -0.01798 -0.01839 1.99402 A43 1.86672 -0.00255 0.00000 -0.00504 -0.00486 1.86187 A44 2.20280 -0.01021 0.00000 -0.03433 -0.03397 2.16883 A45 1.84351 0.02887 0.00000 0.08652 0.08597 1.92948 A46 2.18993 -0.01676 0.00000 -0.03593 -0.03703 2.15290 A47 2.15894 -0.00627 0.00000 -0.01874 -0.01828 2.14066 A48 1.88630 0.02557 0.00000 0.07229 0.07153 1.95783 A49 2.19148 -0.01717 0.00000 -0.03478 -0.03635 2.15513 D1 0.14146 -0.00117 0.00000 -0.00101 -0.00154 0.13992 D2 2.34199 -0.01524 0.00000 -0.11111 -0.10694 2.23505 D3 -1.96582 -0.01838 0.00000 -0.09903 -0.10038 -2.06620 D4 3.02049 0.01099 0.00000 0.07094 0.06955 3.09004 D5 -1.06215 -0.00308 0.00000 -0.03916 -0.03586 -1.09801 D6 0.91322 -0.00622 0.00000 -0.02708 -0.02929 0.88393 D7 -0.20427 -0.00443 0.00000 0.01020 0.01097 -0.19330 D8 3.12683 -0.00997 0.00000 -0.03226 -0.03304 3.09379 D9 -0.00564 0.00008 0.00000 -0.01180 -0.01187 -0.01751 D10 2.26626 -0.00358 0.00000 -0.13061 -0.13318 2.13309 D11 -2.09586 -0.01211 0.00000 -0.11231 -0.11381 -2.20967 D12 -2.24924 0.00482 0.00000 0.13999 0.14209 -2.10715 D13 0.02266 0.00116 0.00000 0.02118 0.02079 0.04345 D14 1.94372 -0.00737 0.00000 0.03948 0.04016 1.98388 D15 2.08832 0.01224 0.00000 0.09248 0.09372 2.18204 D16 -1.92296 0.00858 0.00000 -0.02633 -0.02758 -1.95055 D17 -0.00190 0.00004 0.00000 -0.00804 -0.00821 -0.01011 D18 -1.10166 0.00660 0.00000 0.09343 0.08976 -1.01190 D19 -3.13814 0.00142 0.00000 0.07145 0.06658 -3.07156 D20 0.89875 0.00695 0.00000 0.10164 0.09777 0.99653 D21 1.05302 0.00028 0.00000 -0.01292 -0.01111 1.04191 D22 -0.98346 -0.00490 0.00000 -0.03490 -0.03429 -1.01774 D23 3.05343 0.00062 0.00000 -0.00470 -0.00309 3.05034 D24 3.11316 0.00500 0.00000 0.05162 0.05183 -3.11819 D25 1.07668 -0.00017 0.00000 0.02964 0.02865 1.10534 D26 -1.16961 0.00535 0.00000 0.05984 0.05984 -1.10977 D27 -0.12805 0.00048 0.00000 0.02466 0.02481 -0.10324 D28 -2.98778 -0.01175 0.00000 -0.02676 -0.02638 -3.01416 D29 -2.33359 0.01434 0.00000 0.11725 0.11421 -2.21938 D30 1.08986 0.00212 0.00000 0.06583 0.06302 1.15288 D31 1.98029 0.01836 0.00000 0.12053 0.12191 2.10220 D32 -0.87944 0.00613 0.00000 0.06910 0.07072 -0.80872 D33 -1.08819 -0.00122 0.00000 -0.02759 -0.02899 -1.11718 D34 0.91871 0.01042 0.00000 0.01545 0.01499 0.93369 D35 -3.07716 -0.00066 0.00000 -0.03000 -0.03126 -3.10842 D36 1.08226 -0.00796 0.00000 -0.11415 -0.11146 0.97079 D37 3.08916 0.00368 0.00000 -0.07111 -0.06748 3.02167 D38 -0.90671 -0.00741 0.00000 -0.11656 -0.11373 -1.02045 D39 -3.13662 -0.00680 0.00000 -0.07903 -0.07918 3.06739 D40 -1.12972 0.00484 0.00000 -0.03599 -0.03520 -1.16492 D41 1.15760 -0.00624 0.00000 -0.08144 -0.08145 1.07615 D42 0.19962 0.00474 0.00000 -0.01822 -0.01910 0.18052 D43 -3.13160 0.00851 0.00000 0.01381 0.01299 -3.11862 D44 1.20162 0.00672 0.00000 0.00744 0.00896 1.21057 D45 -0.19785 -0.00946 0.00000 -0.01825 -0.01854 -0.21640 D46 3.08054 -0.00069 0.00000 -0.00647 -0.00624 3.07429 D47 3.12650 0.00723 0.00000 0.03360 0.03462 -3.12206 D48 1.72703 -0.00895 0.00000 0.00791 0.00712 1.73415 D49 -1.27776 -0.00017 0.00000 0.01969 0.01942 -1.25834 D50 -1.24803 0.01357 0.00000 0.05563 0.05651 -1.19153 D51 -2.64750 -0.00261 0.00000 0.02993 0.02901 -2.61850 D52 0.63089 0.00616 0.00000 0.04171 0.04131 0.67219 D53 -0.00496 -0.00001 0.00000 -0.01110 -0.01113 -0.01608 D54 1.76447 0.01540 0.00000 0.05574 0.05552 1.81999 D55 -2.46106 0.00847 0.00000 0.04630 0.04612 -2.41494 D56 -1.77306 -0.01554 0.00000 -0.07620 -0.07606 -1.84912 D57 -0.00363 -0.00013 0.00000 -0.00935 -0.00941 -0.01305 D58 2.05402 -0.00706 0.00000 -0.01880 -0.01882 2.03521 D59 2.45689 -0.00847 0.00000 -0.06462 -0.06450 2.39240 D60 -2.05686 0.00695 0.00000 0.00222 0.00215 -2.05471 D61 0.00079 0.00001 0.00000 -0.00722 -0.00725 -0.00646 D62 -1.17527 -0.01132 0.00000 -0.01528 -0.01536 -1.19064 D63 2.27858 -0.01551 0.00000 -0.06475 -0.06559 2.21299 D64 0.21129 0.00880 0.00000 0.01911 0.01938 0.23068 D65 -2.61804 0.00462 0.00000 -0.03035 -0.03084 -2.64888 D66 -3.09406 -0.00044 0.00000 0.01085 0.01082 -3.08324 D67 0.35980 -0.00462 0.00000 -0.03861 -0.03940 0.32039 D68 -1.20136 -0.00598 0.00000 -0.00506 -0.00692 -1.20828 D69 -3.12867 -0.00621 0.00000 -0.03300 -0.03429 3.12023 D70 1.24373 -0.01274 0.00000 -0.05655 -0.05765 1.18608 D71 0.21779 0.00808 0.00000 0.03571 0.03605 0.25384 D72 -1.70952 0.00785 0.00000 0.00777 0.00867 -1.70084 D73 2.66289 0.00131 0.00000 -0.01578 -0.01469 2.64820 D74 -3.07947 0.00025 0.00000 0.01334 0.01281 -3.06666 D75 1.27641 0.00001 0.00000 -0.01461 -0.01456 1.26185 D76 -0.63437 -0.00652 0.00000 -0.03816 -0.03792 -0.67229 D77 1.17557 0.01234 0.00000 0.02707 0.02766 1.20323 D78 -2.27377 0.01667 0.00000 0.08284 0.08448 -2.18929 D79 -0.23233 -0.00883 0.00000 -0.03517 -0.03568 -0.26801 D80 2.60152 -0.00450 0.00000 0.02060 0.02114 2.62265 D81 3.08872 -0.00016 0.00000 -0.01285 -0.01303 3.07569 D82 -0.36062 0.00417 0.00000 0.04292 0.04379 -0.31684 D83 0.01053 0.00015 0.00000 0.00824 0.00828 0.01880 D84 -2.76923 -0.01282 0.00000 -0.07651 -0.07426 -2.84349 D85 2.78032 0.01301 0.00000 0.08741 0.08544 2.86577 D86 0.00056 0.00004 0.00000 0.00266 0.00291 0.00347 Item Value Threshold Converged? Maximum Force 0.048413 0.000450 NO RMS Force 0.012011 0.000300 NO Maximum Displacement 0.258628 0.001800 NO RMS Displacement 0.065815 0.001200 NO Predicted change in Energy=-4.916519D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086150 1.354773 -1.139190 2 6 0 0.814598 0.123116 -0.694553 3 6 0 0.795126 0.127002 0.696320 4 6 0 0.082506 1.362767 1.120418 5 8 0 -0.221961 2.207252 -0.051615 6 8 0 -0.170881 1.985741 2.138077 7 8 0 -0.159519 1.876522 -2.221597 8 6 0 -1.408108 -1.229264 0.771671 9 6 0 -0.176898 -1.757948 1.455837 10 6 0 -0.186504 -1.668802 -1.475616 11 6 0 -1.418162 -1.192800 -0.755561 12 1 0 -2.072035 -2.099028 1.080977 13 1 0 -1.842739 -0.315862 1.242791 14 1 0 -2.074000 -2.054098 -1.100930 15 1 0 -1.864588 -0.261018 -1.177693 16 6 0 0.749944 -2.417203 0.655222 17 6 0 0.745024 -2.387270 -0.747654 18 1 0 -0.214810 -1.554510 -2.562368 19 1 0 -0.201989 -1.698118 2.545746 20 1 0 1.294046 -3.108500 -1.372388 21 1 0 1.307456 -3.164631 1.243649 22 1 0 1.816828 0.030581 -1.126416 23 1 0 1.783485 0.026932 1.157687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498438 0.000000 3 C 2.319303 1.391015 0.000000 4 C 2.259625 2.316638 1.488220 0.000000 5 O 1.415794 2.414839 2.433375 1.476319 0.000000 6 O 3.347337 3.530487 2.542979 1.219809 2.201461 7 O 1.226450 2.520952 3.533611 3.389924 2.195929 8 C 3.544212 2.986497 2.588315 3.010345 3.727517 9 C 4.061083 3.024177 2.252717 3.149390 4.242317 10 C 3.054428 2.196187 2.984261 4.000271 4.129508 11 C 2.983329 2.592407 2.957783 3.507452 3.672437 12 H 4.638496 4.052541 3.650176 4.077698 4.821783 13 H 3.490769 3.317747 2.730035 2.557213 3.266269 14 H 4.035854 3.639973 4.027306 4.610843 4.763425 15 H 2.533306 2.749367 3.276669 3.421865 3.171534 16 C 4.229461 2.877376 2.544938 3.866530 4.778054 17 C 3.819726 2.511912 2.899851 4.241627 4.746490 18 H 3.252682 2.713455 3.803485 4.707633 4.522697 19 H 4.793946 3.853555 2.783106 3.388438 4.690267 20 H 4.629708 3.336566 3.872589 5.260621 5.683303 21 H 5.253049 3.848223 3.375930 4.691803 5.733581 22 H 2.179196 1.095232 2.091779 3.135419 3.170135 23 H 3.149564 2.092556 1.095321 2.163140 3.199691 6 7 8 9 10 6 O 0.000000 7 O 4.361057 0.000000 8 C 3.705948 4.490494 0.000000 9 C 3.805351 5.170416 1.504483 0.000000 10 C 5.139524 3.623057 2.595343 2.932823 0.000000 11 C 4.475710 3.626870 1.527700 2.598155 1.504007 12 H 4.627871 5.510872 1.137084 1.961734 3.205696 13 H 2.982285 4.431903 1.115868 2.213600 3.458800 14 H 5.516642 4.513414 2.151836 3.197462 1.962520 15 H 4.348666 2.926785 2.223936 3.467647 2.210561 16 C 4.736317 5.247788 2.466161 1.390913 2.444894 17 C 5.318793 4.601155 2.878420 2.470093 1.383427 18 H 5.884683 3.448356 3.556059 4.023530 1.093112 19 H 3.706478 5.958810 2.195880 1.091839 4.021499 20 H 6.357725 5.261601 3.928123 3.462156 2.067708 21 H 5.432478 6.290721 3.367892 2.055988 3.444390 22 H 4.293082 2.917682 3.948437 3.720458 2.650129 23 H 2.935583 4.314604 3.451565 2.667919 3.700089 11 12 13 14 15 11 C 0.000000 12 H 2.149807 0.000000 13 H 2.223218 1.805115 0.000000 14 H 1.136327 2.182371 2.927111 0.000000 15 H 1.116114 2.919401 2.421204 1.806899 0.000000 16 C 2.861844 2.871597 3.388639 3.345232 3.852854 17 C 2.471072 3.370875 3.866409 2.860543 3.393517 18 H 2.200782 4.125500 4.320143 2.417018 2.512412 19 H 3.554300 2.409014 2.510056 4.114535 4.323596 20 H 3.377344 4.285853 4.947465 3.539660 4.257115 21 H 3.913304 3.547243 4.247259 4.261993 4.935152 22 H 3.478413 4.952886 4.373282 4.414191 3.693302 23 H 3.924132 4.403479 3.643385 4.930744 4.341123 16 17 18 19 20 16 C 0.000000 17 C 1.403203 0.000000 18 H 3.468122 2.215391 0.000000 19 H 2.235474 3.495461 5.110148 0.000000 20 H 2.210235 1.100859 2.471352 4.424825 0.000000 21 H 1.102594 2.210409 4.404037 2.474781 2.616674 22 H 3.210003 2.671746 2.949920 4.533078 3.191807 23 H 2.700828 3.246089 4.509207 2.973990 4.058542 21 22 23 21 H 0.000000 22 H 4.010742 0.000000 23 H 3.228013 2.284349 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 -1.481735 -1.116328 -0.156344 2 6 0 -0.241233 -0.681218 -0.875476 3 6 0 -0.240934 0.709771 -0.866937 4 6 0 -1.482640 1.143253 -0.170476 5 8 0 -2.333914 -0.023750 0.134410 6 8 0 -2.104984 2.164782 0.068480 7 8 0 -2.009401 -2.195162 0.092384 8 6 0 1.092762 0.798274 1.349546 9 6 0 1.636275 1.471112 0.118550 10 6 0 1.537791 -1.459887 0.150187 11 6 0 1.051381 -0.728712 1.371180 12 1 0 1.956602 1.110117 2.019990 13 1 0 0.176415 1.275601 1.771007 14 1 0 1.904774 -1.071559 2.038574 15 1 0 0.113716 -1.144456 1.811239 16 6 0 2.302528 0.661212 -0.795129 17 6 0 2.268122 -0.741482 -0.779534 18 1 0 1.419786 -2.546027 0.185817 19 1 0 1.579626 2.561363 0.134486 20 1 0 2.993003 -1.372727 -1.316161 21 1 0 3.057519 1.242939 -1.349472 22 1 0 -0.139726 -1.121229 -1.873284 23 1 0 -0.129219 1.163044 -1.857791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2609733 0.8094809 0.6192431 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.1868268031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.001066 0.009959 0.002453 Ang= 1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = 0.228631168847E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-08 -V/T= 1.0005 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 -0.006596410 0.027797809 -0.014674531 2 6 0.008766358 0.032535120 -0.015993761 3 6 0.011558297 0.031699776 0.018724731 4 6 -0.011506272 0.040019590 -0.008626281 5 8 0.012317489 -0.064568398 0.016476312 6 8 0.000697543 -0.014651696 0.005125875 7 8 0.000764685 -0.012569735 -0.000792464 8 6 -0.007108242 -0.028980861 0.004121885 9 6 0.006589298 0.041271106 -0.052017484 10 6 0.002455537 0.040862999 0.040447755 11 6 -0.005459141 -0.028231180 -0.004591643 12 1 -0.014140469 0.005403729 -0.003756365 13 1 0.005522737 0.003093024 -0.003009469 14 1 -0.014214235 0.005025456 0.004187074 15 1 0.005345357 0.002936476 0.003205485 16 6 -0.019746362 -0.024414329 0.024281469 17 6 -0.017636425 -0.023564412 -0.011245307 18 1 0.005046272 -0.002616887 -0.002531010 19 1 0.007077618 -0.003612272 0.002037953 20 1 0.017495061 0.002447679 0.008068931 21 1 0.017640360 0.002654694 -0.009268182 22 1 -0.002177442 -0.016179945 -0.018412516 23 1 -0.002691612 -0.016357745 0.018241542 ------------------------------------------------------------------- Cartesian Forces: Max 0.064568398 RMS 0.019218908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031505597 RMS 0.008169847 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 --- -0.06666 0.00147 0.00343 0.00395 0.00510 Eigenvalues --- 0.00759 0.00856 0.01064 0.01250 0.01612 Eigenvalues --- 0.01796 0.01871 0.02160 0.02327 0.02604 Eigenvalues --- 0.02870 0.03016 0.03308 0.03497 0.03720 Eigenvalues --- 0.03792 0.04092 0.04580 0.04801 0.04886 Eigenvalues --- 0.05342 0.06957 0.07183 0.07571 0.08682 Eigenvalues --- 0.09290 0.09695 0.10450 0.10770 0.11321 Eigenvalues --- 0.12557 0.13632 0.13738 0.15610 0.16569 Eigenvalues --- 0.20306 0.26359 0.27061 0.28787 0.31095 Eigenvalues --- 0.31815 0.32065 0.32168 0.33706 0.36108 Eigenvalues --- 0.36495 0.36746 0.37675 0.38089 0.38999 Eigenvalues --- 0.39612 0.40350 0.41082 0.43678 0.59968 Eigenvalues --- 0.77945 1.06438 1.08038 Eigenvectors required to have negative eigenvalues: R8 R5 D64 R16 D79 1 0.51430 0.47081 -0.18632 -0.18263 0.17998 D45 D71 R23 D65 D80 1 0.17565 -0.17109 0.16780 -0.12615 0.12530 RFO step: Lambda0=1.801997899D-04 Lambda=-6.14847775D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.674 Iteration 1 RMS(Cart)= 0.03480002 RMS(Int)= 0.00142427 Iteration 2 RMS(Cart)= 0.00149762 RMS(Int)= 0.00066045 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00066045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83164 -0.00914 0.00000 -0.01256 -0.01216 2.81948 R2 2.67546 -0.00823 0.00000 -0.00228 -0.00222 2.67324 R3 2.31766 -0.00480 0.00000 -0.00987 -0.00987 2.30779 R4 2.62864 0.02357 0.00000 0.01334 0.01316 2.64180 R5 4.15019 0.00135 0.00000 0.02509 0.02497 4.17516 R6 2.06969 0.00663 0.00000 0.00250 0.00250 2.07219 R7 2.81233 -0.00768 0.00000 -0.00112 -0.00137 2.81096 R8 4.25702 0.00057 0.00000 0.01187 0.01169 4.26871 R9 2.06986 0.00675 0.00000 0.00226 0.00226 2.07211 R10 2.78984 -0.02537 0.00000 -0.13539 -0.13588 2.65396 R11 2.30510 -0.00335 0.00000 0.00558 0.00558 2.31068 R12 2.84306 -0.00022 0.00000 -0.01666 -0.01647 2.82659 R13 2.88693 -0.01540 0.00000 -0.01593 -0.01566 2.87128 R14 2.14878 0.00310 0.00000 0.00051 0.00051 2.14929 R15 2.10868 -0.00089 0.00000 0.00228 0.00228 2.11096 R16 2.62844 -0.00553 0.00000 -0.01133 -0.01117 2.61728 R17 2.06328 0.00167 0.00000 0.00668 0.00668 2.06995 R18 2.84216 -0.00063 0.00000 -0.01550 -0.01543 2.82673 R19 2.61430 0.00561 0.00000 -0.00499 -0.00496 2.60934 R20 2.06568 0.00211 0.00000 0.00628 0.00628 2.07197 R21 2.14735 0.00312 0.00000 0.00077 0.00077 2.14812 R22 2.10915 -0.00090 0.00000 0.00217 0.00217 2.11132 R23 2.65167 -0.00854 0.00000 0.00751 0.00768 2.65935 R24 2.08360 0.00217 0.00000 -0.00114 -0.00114 2.08246 R25 2.08032 0.00254 0.00000 0.00023 0.00023 2.08056 A1 1.95279 -0.01977 0.00000 -0.04810 -0.04726 1.90553 A2 2.35878 -0.00218 0.00000 0.01858 0.01758 2.37636 A3 1.95866 0.02298 0.00000 0.03775 0.03667 1.99533 A4 1.86252 0.00124 0.00000 -0.00148 -0.00194 1.86058 A5 1.92146 -0.00076 0.00000 -0.02400 -0.02427 1.89719 A6 1.97937 0.00271 0.00000 0.03805 0.03597 2.01534 A7 1.92998 -0.00733 0.00000 -0.01821 -0.01834 1.91164 A8 1.99031 0.00844 0.00000 0.05060 0.04923 2.03954 A9 1.78028 -0.00512 0.00000 -0.04973 -0.04866 1.73163 A10 1.86917 0.00195 0.00000 0.00069 -0.00028 1.86888 A11 1.91859 -0.00813 0.00000 -0.01765 -0.01719 1.90140 A12 1.99137 0.00904 0.00000 0.05329 0.05160 2.04297 A13 1.97372 -0.00020 0.00000 -0.02728 -0.02784 1.94588 A14 1.96916 0.00216 0.00000 0.03892 0.03698 2.00614 A15 1.74253 -0.00549 0.00000 -0.05174 -0.05070 1.69183 A16 1.92570 -0.01513 0.00000 -0.01513 -0.01516 1.91055 A17 2.43610 -0.00804 0.00000 -0.04769 -0.04830 2.38780 A18 1.90429 0.02417 0.00000 0.07123 0.07107 1.97536 A19 1.79316 0.03151 0.00000 0.06809 0.06863 1.86179 A20 2.05826 -0.00386 0.00000 -0.01772 -0.01777 2.04048 A21 1.65624 0.01374 0.00000 0.06540 0.06545 1.72169 A22 1.99808 -0.00203 0.00000 -0.01814 -0.01881 1.97927 A23 1.86121 -0.00438 0.00000 -0.00116 -0.00094 1.86027 A24 1.98228 0.00059 0.00000 -0.00449 -0.00560 1.97668 A25 1.85860 -0.00190 0.00000 -0.00778 -0.00750 1.85111 A26 1.47641 0.01148 0.00000 0.04304 0.04236 1.51877 A27 1.48569 0.00656 0.00000 0.02396 0.02338 1.50907 A28 1.87614 -0.00903 0.00000 -0.03777 -0.03819 1.83795 A29 2.03770 0.01112 0.00000 0.03848 0.03778 2.07547 A30 1.99971 -0.00300 0.00000 -0.00163 -0.00101 1.99870 A31 2.23429 -0.00902 0.00000 -0.03949 -0.03959 2.19470 A32 1.51556 0.01190 0.00000 0.04051 0.03999 1.55556 A33 1.50040 0.00394 0.00000 0.01845 0.01806 1.51846 A34 1.85466 -0.00851 0.00000 -0.03466 -0.03504 1.81963 A35 2.05314 0.00691 0.00000 0.03047 0.02984 2.08298 A36 2.00609 -0.00267 0.00000 -0.00440 -0.00384 2.00225 A37 2.20791 -0.00522 0.00000 -0.02898 -0.02905 2.17886 A38 2.05519 -0.00445 0.00000 -0.01597 -0.01612 2.03907 A39 1.86455 -0.00442 0.00000 -0.00184 -0.00175 1.86281 A40 1.98303 0.00076 0.00000 -0.00625 -0.00715 1.97588 A41 1.65815 0.01391 0.00000 0.06467 0.06485 1.72300 A42 1.99402 -0.00171 0.00000 -0.01724 -0.01796 1.97605 A43 1.86187 -0.00195 0.00000 -0.00785 -0.00762 1.85424 A44 2.16883 -0.00785 0.00000 -0.03126 -0.03113 2.13771 A45 1.92948 0.02006 0.00000 0.07889 0.07807 2.00756 A46 2.15290 -0.01056 0.00000 -0.03119 -0.03258 2.12033 A47 2.14066 -0.00500 0.00000 -0.02092 -0.02091 2.11975 A48 1.95783 0.01745 0.00000 0.06919 0.06843 2.02626 A49 2.15513 -0.01078 0.00000 -0.03261 -0.03395 2.12117 D1 0.13992 -0.00176 0.00000 -0.02015 -0.01995 0.11997 D2 2.23505 -0.01025 0.00000 -0.05633 -0.05590 2.17915 D3 -2.06620 -0.01547 0.00000 -0.11070 -0.11106 -2.17726 D4 3.09004 0.00779 0.00000 0.04234 0.04260 3.13264 D5 -1.09801 -0.00071 0.00000 0.00616 0.00665 -1.09136 D6 0.88393 -0.00592 0.00000 -0.04821 -0.04851 0.83541 D7 -0.19330 -0.00187 0.00000 0.01646 0.01681 -0.17649 D8 3.09379 -0.00739 0.00000 -0.03125 -0.03080 3.06299 D9 -0.01751 0.00001 0.00000 0.00097 0.00133 -0.01618 D10 2.13309 -0.00391 0.00000 -0.04265 -0.04254 2.09055 D11 -2.20967 -0.01062 0.00000 -0.08735 -0.08791 -2.29758 D12 -2.10715 0.00427 0.00000 0.04101 0.04132 -2.06583 D13 0.04345 0.00036 0.00000 -0.00261 -0.00255 0.04090 D14 1.98388 -0.00636 0.00000 -0.04731 -0.04792 1.93596 D15 2.18204 0.01035 0.00000 0.08440 0.08544 2.26748 D16 -1.95055 0.00643 0.00000 0.04078 0.04157 -1.90897 D17 -0.01011 -0.00028 0.00000 -0.00392 -0.00380 -0.01391 D18 -1.01190 0.00412 0.00000 0.03328 0.03341 -0.97850 D19 -3.07156 -0.00115 0.00000 0.00886 0.00833 -3.06323 D20 0.99653 0.00422 0.00000 0.03807 0.03767 1.03420 D21 1.04191 0.00071 0.00000 0.00558 0.00615 1.04806 D22 -1.01774 -0.00456 0.00000 -0.01884 -0.01893 -1.03667 D23 3.05034 0.00081 0.00000 0.01037 0.01041 3.06075 D24 -3.11819 0.00414 0.00000 0.02764 0.02805 -3.09015 D25 1.10534 -0.00113 0.00000 0.00322 0.00297 1.10831 D26 -1.10977 0.00424 0.00000 0.03243 0.03231 -1.07746 D27 -0.10324 0.00028 0.00000 0.00973 0.00990 -0.09334 D28 -3.01416 -0.00918 0.00000 -0.05714 -0.05648 -3.07064 D29 -2.21938 0.00922 0.00000 0.04819 0.04781 -2.17157 D30 1.15288 -0.00023 0.00000 -0.01867 -0.01857 1.13432 D31 2.10220 0.01487 0.00000 0.10574 0.10631 2.20851 D32 -0.80872 0.00542 0.00000 0.03888 0.03993 -0.76879 D33 -1.11718 -0.00104 0.00000 -0.00293 -0.00362 -1.12080 D34 0.93369 0.00759 0.00000 0.02624 0.02647 0.96016 D35 -3.10842 -0.00103 0.00000 -0.01285 -0.01283 -3.12125 D36 0.97079 -0.00435 0.00000 -0.03234 -0.03283 0.93797 D37 3.02167 0.00428 0.00000 -0.00317 -0.00274 3.01893 D38 -1.02045 -0.00434 0.00000 -0.04225 -0.04204 -1.06248 D39 3.06739 -0.00515 0.00000 -0.02950 -0.02987 3.03752 D40 -1.16492 0.00348 0.00000 -0.00033 0.00021 -1.16471 D41 1.07615 -0.00514 0.00000 -0.03942 -0.03908 1.03707 D42 0.18052 0.00229 0.00000 -0.01338 -0.01394 0.16658 D43 -3.11862 0.00586 0.00000 0.01903 0.02153 -3.09709 D44 1.21057 0.00331 0.00000 0.00125 0.00181 1.21238 D45 -0.21640 -0.00824 0.00000 -0.04191 -0.04252 -0.25892 D46 3.07429 -0.00158 0.00000 -0.02105 -0.02105 3.05325 D47 -3.12206 0.00532 0.00000 0.03407 0.03463 -3.08743 D48 1.73415 -0.00624 0.00000 -0.00908 -0.00970 1.72446 D49 -1.25834 0.00042 0.00000 0.01178 0.01178 -1.24657 D50 -1.19153 0.00977 0.00000 0.05444 0.05469 -1.13684 D51 -2.61850 -0.00179 0.00000 0.01129 0.01036 -2.60814 D52 0.67219 0.00488 0.00000 0.03215 0.03183 0.70402 D53 -0.01608 0.00006 0.00000 0.00027 0.00015 -0.01593 D54 1.81999 0.01221 0.00000 0.07064 0.07061 1.89060 D55 -2.41494 0.00737 0.00000 0.05625 0.05616 -2.35878 D56 -1.84912 -0.01219 0.00000 -0.07070 -0.07081 -1.91993 D57 -0.01305 -0.00004 0.00000 -0.00033 -0.00035 -0.01340 D58 2.03521 -0.00487 0.00000 -0.01472 -0.01480 2.02041 D59 2.39240 -0.00738 0.00000 -0.05791 -0.05798 2.33442 D60 -2.05471 0.00477 0.00000 0.01246 0.01248 -2.04223 D61 -0.00646 -0.00007 0.00000 -0.00194 -0.00196 -0.00842 D62 -1.19064 -0.00672 0.00000 -0.01152 -0.01185 -1.20249 D63 2.21299 -0.01221 0.00000 -0.07466 -0.07597 2.13702 D64 0.23068 0.00789 0.00000 0.04346 0.04383 0.27451 D65 -2.64888 0.00241 0.00000 -0.01968 -0.02028 -2.66916 D66 -3.08324 0.00116 0.00000 0.02453 0.02469 -3.05854 D67 0.32039 -0.00432 0.00000 -0.03861 -0.03942 0.28097 D68 -1.20828 -0.00270 0.00000 0.00117 0.00064 -1.20764 D69 3.12023 -0.00454 0.00000 -0.03076 -0.03132 3.08891 D70 1.18608 -0.00905 0.00000 -0.05065 -0.05095 1.13513 D71 0.25384 0.00733 0.00000 0.04026 0.04068 0.29451 D72 -1.70084 0.00548 0.00000 0.00832 0.00871 -1.69213 D73 2.64820 0.00097 0.00000 -0.01157 -0.01092 2.63728 D74 -3.06666 0.00135 0.00000 0.02086 0.02092 -3.04573 D75 1.26185 -0.00049 0.00000 -0.01107 -0.01104 1.25081 D76 -0.67229 -0.00500 0.00000 -0.03096 -0.03067 -0.70297 D77 1.20323 0.00709 0.00000 0.01227 0.01252 1.21575 D78 -2.18929 0.01273 0.00000 0.07371 0.07496 -2.11433 D79 -0.26801 -0.00767 0.00000 -0.03982 -0.04006 -0.30807 D80 2.62265 -0.00203 0.00000 0.02161 0.02239 2.64504 D81 3.07569 -0.00143 0.00000 -0.02182 -0.02198 3.05372 D82 -0.31684 0.00420 0.00000 0.03962 0.04047 -0.27636 D83 0.01880 -0.00007 0.00000 -0.00280 -0.00271 0.01610 D84 -2.84349 -0.01046 0.00000 -0.08581 -0.08328 -2.92676 D85 2.86577 0.01052 0.00000 0.08385 0.08144 2.94720 D86 0.00347 0.00013 0.00000 0.00084 0.00087 0.00434 Item Value Threshold Converged? Maximum Force 0.031506 0.000450 NO RMS Force 0.008170 0.000300 NO Maximum Displacement 0.133369 0.001800 NO RMS Displacement 0.034844 0.001200 NO Predicted change in Energy=-3.439184D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090699 1.347856 -1.149257 2 6 0 0.848559 0.141878 -0.705030 3 6 0 0.828528 0.149978 0.692784 4 6 0 0.082064 1.366421 1.111956 5 8 0 -0.230956 2.136677 -0.019902 6 8 0 -0.198479 1.921699 2.164623 7 8 0 -0.209518 1.854835 -2.218948 8 6 0 -1.425768 -1.229123 0.761980 9 6 0 -0.182268 -1.733725 1.422583 10 6 0 -0.190143 -1.660998 -1.448117 11 6 0 -1.434509 -1.200932 -0.757149 12 1 0 -2.135408 -2.060864 1.075346 13 1 0 -1.824358 -0.292835 1.222787 14 1 0 -2.135860 -2.028945 -1.095781 15 1 0 -1.846324 -0.251222 -1.177543 16 6 0 0.746873 -2.424378 0.662365 17 6 0 0.741099 -2.398935 -0.744663 18 1 0 -0.198477 -1.538050 -2.537608 19 1 0 -0.184432 -1.656022 2.515192 20 1 0 1.349664 -3.100648 -1.335773 21 1 0 1.364130 -3.145269 1.222449 22 1 0 1.822983 -0.006231 -1.185652 23 1 0 1.784872 -0.005534 1.206172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492002 0.000000 3 C 2.317848 1.397981 0.000000 4 C 2.261306 2.321305 1.487497 0.000000 5 O 1.414618 2.369382 2.361651 1.404413 0.000000 6 O 3.375607 3.535387 2.521914 1.222762 2.195318 7 O 1.221228 2.519067 3.530193 3.379125 2.217137 8 C 3.548707 3.033863 2.643589 3.022067 3.656162 9 C 4.023060 3.017819 2.258906 3.126862 4.130756 10 C 3.036674 2.209399 2.983418 3.974083 4.057561 11 C 2.996052 2.649199 3.008089 3.519211 3.623769 12 H 4.639373 4.114106 3.717404 4.082255 4.737705 13 H 3.462067 3.324145 2.741312 2.529795 3.160021 14 H 4.045146 3.711053 4.090753 4.617553 4.705165 15 H 2.511953 2.764090 3.288452 3.402536 3.106704 16 C 4.235833 2.909601 2.575831 3.874824 4.714324 17 C 3.824285 2.543393 2.927602 4.249619 4.694884 18 H 3.215524 2.697552 3.786768 4.672684 4.454606 19 H 4.746279 3.830059 2.758423 3.342941 4.562174 20 H 4.626982 3.341096 3.866936 5.249085 5.626673 21 H 5.237822 3.845299 3.380246 4.691615 5.655677 22 H 2.199018 1.096556 2.131165 3.192801 3.188995 23 H 3.201551 2.133332 1.096515 2.188765 3.186830 6 7 8 9 10 6 O 0.000000 7 O 4.384095 0.000000 8 C 3.660782 4.458250 0.000000 9 C 3.730015 5.112657 1.495765 0.000000 10 C 5.087994 3.599394 2.568621 2.871632 0.000000 11 C 4.451443 3.602107 1.519415 2.569671 1.495843 12 H 4.560594 5.467552 1.137356 2.010559 3.211202 13 H 2.904255 4.366433 1.117073 2.193751 3.417054 14 H 5.476427 4.478397 2.143646 3.200911 2.011303 15 H 4.313589 2.863413 2.212443 3.424551 2.191715 16 C 4.694556 5.246743 2.481718 1.385004 2.432053 17 C 5.292884 4.601277 2.886823 2.447869 1.380801 18 H 5.837880 3.407835 3.533972 3.965055 1.096438 19 H 3.594883 5.893966 2.190185 1.095371 3.963317 20 H 6.314546 5.269522 3.950467 3.438578 2.110976 21 H 5.385499 6.270616 3.415725 2.103297 3.427936 22 H 4.362060 2.943184 3.980342 3.715933 2.619126 23 H 2.926865 4.378357 3.464489 2.627379 3.699526 11 12 13 14 15 11 C 0.000000 12 H 2.142143 0.000000 13 H 2.212864 1.801226 0.000000 14 H 1.136736 2.171361 2.913222 0.000000 15 H 1.117260 2.904114 2.400791 1.803001 0.000000 16 C 2.875807 2.934321 3.386558 3.399645 3.851303 17 C 2.483675 3.420675 3.858508 2.921826 3.390400 18 H 2.193504 4.132611 4.281894 2.464405 2.494213 19 H 3.532424 2.458325 2.493581 4.121440 4.286215 20 H 3.419846 4.363527 4.950198 3.654452 4.284694 21 H 3.941020 3.666653 4.278181 4.343995 4.943934 22 H 3.496024 5.000249 4.380162 4.446559 3.677486 23 H 3.955758 4.428328 3.620685 4.976476 4.350637 16 17 18 19 20 16 C 0.000000 17 C 1.407269 0.000000 18 H 3.452403 2.199677 0.000000 19 H 2.211486 3.469176 5.054197 0.000000 20 H 2.193912 1.100983 2.506564 4.389798 0.000000 21 H 1.101991 2.194245 4.377547 2.507406 2.558651 22 H 3.228098 2.662701 2.874118 4.521922 3.134005 23 H 2.687745 3.259384 4.505349 2.883714 4.028724 21 22 23 21 H 0.000000 22 H 3.982845 0.000000 23 H 3.167842 2.392128 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 -1.477699 -1.135420 -0.178085 2 6 0 -0.260830 -0.692178 -0.918920 3 6 0 -0.271553 0.705689 -0.904686 4 6 0 -1.500139 1.125774 -0.178909 5 8 0 -2.273291 -0.006135 0.126698 6 8 0 -2.061450 2.178608 0.088706 7 8 0 -1.987511 -2.204762 0.118558 8 6 0 1.072241 0.786336 1.370457 9 6 0 1.595007 1.442789 0.132275 10 6 0 1.526918 -1.427977 0.150660 11 6 0 1.046431 -0.732792 1.384919 12 1 0 1.892335 1.103987 2.091651 13 1 0 0.129111 1.247136 1.752586 14 1 0 1.864007 -1.067172 2.100411 15 1 0 0.091135 -1.153154 1.783636 16 6 0 2.301270 0.680021 -0.782938 17 6 0 2.278069 -0.727013 -0.771855 18 1 0 1.405659 -2.517635 0.161502 19 1 0 1.515472 2.535263 0.128801 20 1 0 2.990130 -1.319364 -1.367046 21 1 0 3.030736 1.238851 -1.391192 22 1 0 -0.096804 -1.176468 -1.888970 23 1 0 -0.102051 1.215486 -1.860573 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2522278 0.8193480 0.6282329 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.1588984354 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001197 0.001005 -0.001060 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.989045727300E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9998 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 -0.003373503 0.009978337 -0.009061139 2 6 0.014054543 0.023062517 -0.004621948 3 6 0.017888491 0.018572178 0.007217694 4 6 -0.003131630 0.010147762 0.014459131 5 8 -0.006033730 -0.013056353 -0.009849499 6 8 0.000208248 -0.008717650 0.003359751 7 8 0.000168943 -0.005645902 -0.000561188 8 6 -0.007443361 -0.022878807 0.005724962 9 6 0.007329673 0.028644804 -0.033829259 10 6 0.003993107 0.027496051 0.025962266 11 6 -0.006178535 -0.021914420 -0.005987775 12 1 -0.008393281 0.005110967 -0.001704338 13 1 0.004294199 0.003068938 -0.002399308 14 1 -0.008448682 0.004916877 0.001957104 15 1 0.004036073 0.002865966 0.002547838 16 6 -0.016712819 -0.019319750 0.015203164 17 6 -0.014940258 -0.019353281 -0.007072292 18 1 0.004130025 -0.002313931 -0.001488068 19 1 0.005405153 -0.002820059 0.001271302 20 1 0.011913442 0.004906410 0.004605807 21 1 0.011983926 0.004919047 -0.005250730 22 1 -0.005187300 -0.013699669 -0.013100749 23 1 -0.005562722 -0.013970032 0.012617274 ------------------------------------------------------------------- Cartesian Forces: Max 0.033829259 RMS 0.012068156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013709263 RMS 0.004844929 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06734 -0.00634 0.00147 0.00362 0.00470 Eigenvalues --- 0.00525 0.00772 0.00853 0.01119 0.01258 Eigenvalues --- 0.01608 0.01806 0.01881 0.02296 0.02440 Eigenvalues --- 0.02882 0.03019 0.03417 0.03536 0.03704 Eigenvalues --- 0.03741 0.04315 0.04712 0.04819 0.05021 Eigenvalues --- 0.06930 0.07105 0.07149 0.07946 0.08597 Eigenvalues --- 0.09183 0.09564 0.10379 0.10556 0.11669 Eigenvalues --- 0.12594 0.13450 0.13528 0.15635 0.17352 Eigenvalues --- 0.21340 0.26320 0.27024 0.28825 0.31464 Eigenvalues --- 0.31714 0.32064 0.32235 0.33730 0.36109 Eigenvalues --- 0.36550 0.36721 0.37621 0.38074 0.38952 Eigenvalues --- 0.39558 0.40349 0.41046 0.43612 0.59895 Eigenvalues --- 0.77808 1.06445 1.08055 Eigenvectors required to have negative eigenvalues: R8 R5 R16 D64 D79 1 -0.51334 -0.47129 0.18559 0.17571 -0.16995 D45 R23 D71 D65 D11 1 -0.16688 -0.16387 0.16246 0.13034 0.12932 RFO step: Lambda0=2.671666823D-04 Lambda=-5.08763465D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.542 Iteration 1 RMS(Cart)= 0.04368875 RMS(Int)= 0.00185588 Iteration 2 RMS(Cart)= 0.00211030 RMS(Int)= 0.00102030 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00102030 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81948 0.00047 0.00000 0.00067 0.00107 2.82054 R2 2.67324 0.00137 0.00000 0.00992 0.00895 2.68219 R3 2.30779 -0.00189 0.00000 -0.00129 -0.00129 2.30650 R4 2.64180 0.01237 0.00000 0.01664 0.01644 2.65824 R5 4.17516 0.00309 0.00000 -0.03696 -0.03770 4.13746 R6 2.07219 0.00298 0.00000 -0.00137 -0.00137 2.07082 R7 2.81096 0.00088 0.00000 -0.00643 -0.00611 2.80485 R8 4.26871 0.00108 0.00000 -0.04075 -0.04087 4.22784 R9 2.07211 0.00304 0.00000 -0.00141 -0.00141 2.07070 R10 2.65396 0.01167 0.00000 0.15128 0.15039 2.80435 R11 2.31068 -0.00111 0.00000 -0.01764 -0.01764 2.29304 R12 2.82659 0.00086 0.00000 -0.01130 -0.01078 2.81581 R13 2.87128 -0.00710 0.00000 -0.02128 -0.02014 2.85114 R14 2.14929 0.00103 0.00000 -0.00513 -0.00513 2.14416 R15 2.11096 0.00005 0.00000 0.00541 0.00541 2.11637 R16 2.61728 -0.00490 0.00000 -0.00265 -0.00242 2.61486 R17 2.06995 0.00106 0.00000 0.00589 0.00589 2.07584 R18 2.82673 0.00044 0.00000 -0.01003 -0.00956 2.81717 R19 2.60934 0.00224 0.00000 0.00573 0.00573 2.61507 R20 2.07197 0.00119 0.00000 0.00529 0.00529 2.07726 R21 2.14812 0.00105 0.00000 -0.00479 -0.00479 2.14333 R22 2.11132 -0.00001 0.00000 0.00538 0.00538 2.11669 R23 2.65935 -0.00532 0.00000 -0.01968 -0.01946 2.63990 R24 2.08246 0.00083 0.00000 -0.00311 -0.00311 2.07935 R25 2.08056 0.00099 0.00000 -0.00184 -0.00184 2.07871 A1 1.90553 -0.00516 0.00000 0.01871 0.01935 1.92488 A2 2.37636 -0.00268 0.00000 -0.02845 -0.02961 2.34674 A3 1.99533 0.00839 0.00000 0.01584 0.01485 2.01018 A4 1.86058 0.00282 0.00000 0.01856 0.01816 1.87873 A5 1.89719 -0.00248 0.00000 -0.04994 -0.05057 1.84662 A6 2.01534 0.00158 0.00000 0.03187 0.02802 2.04336 A7 1.91164 -0.00497 0.00000 -0.01574 -0.01562 1.89602 A8 2.03954 0.00532 0.00000 0.04664 0.04438 2.08391 A9 1.73163 -0.00394 0.00000 -0.04747 -0.04601 1.68562 A10 1.86888 0.00132 0.00000 0.00679 0.00603 1.87492 A11 1.90140 -0.00417 0.00000 -0.01351 -0.01401 1.88739 A12 2.04297 0.00587 0.00000 0.04860 0.04687 2.08984 A13 1.94588 -0.00233 0.00000 -0.05252 -0.05281 1.89307 A14 2.00614 0.00239 0.00000 0.03945 0.03582 2.04196 A15 1.69183 -0.00449 0.00000 -0.04301 -0.04152 1.65031 A16 1.91055 -0.00737 0.00000 -0.01029 -0.00968 1.90087 A17 2.38780 -0.00567 0.00000 0.02854 0.02744 2.41524 A18 1.97536 0.01371 0.00000 -0.01031 -0.01151 1.96385 A19 1.86179 0.00846 0.00000 -0.02885 -0.02932 1.83247 A20 2.04048 -0.00291 0.00000 -0.01899 -0.01952 2.02096 A21 1.72169 0.00887 0.00000 0.07114 0.07112 1.79281 A22 1.97927 -0.00146 0.00000 -0.02990 -0.03117 1.94810 A23 1.86027 -0.00156 0.00000 0.01485 0.01459 1.87486 A24 1.97668 -0.00027 0.00000 -0.01412 -0.01584 1.96084 A25 1.85111 -0.00122 0.00000 -0.00388 -0.00307 1.84804 A26 1.51877 0.00792 0.00000 0.05733 0.05661 1.57538 A27 1.50907 0.00378 0.00000 0.03419 0.03424 1.54331 A28 1.83795 -0.00620 0.00000 -0.04661 -0.04775 1.79021 A29 2.07547 0.00664 0.00000 0.02909 0.02704 2.10252 A30 1.99870 -0.00155 0.00000 0.00727 0.00856 2.00726 A31 2.19470 -0.00578 0.00000 -0.04299 -0.04308 2.15163 A32 1.55556 0.00815 0.00000 0.05579 0.05508 1.61064 A33 1.51846 0.00236 0.00000 0.03100 0.03107 1.54953 A34 1.81963 -0.00590 0.00000 -0.04748 -0.04826 1.77137 A35 2.08298 0.00408 0.00000 0.01902 0.01719 2.10017 A36 2.00225 -0.00129 0.00000 0.00528 0.00649 2.00873 A37 2.17886 -0.00354 0.00000 -0.03144 -0.03150 2.14736 A38 2.03907 -0.00351 0.00000 -0.01874 -0.01924 2.01983 A39 1.86281 -0.00160 0.00000 0.01372 0.01337 1.87618 A40 1.97588 -0.00001 0.00000 -0.01387 -0.01541 1.96047 A41 1.72300 0.00908 0.00000 0.07074 0.07094 1.79394 A42 1.97605 -0.00119 0.00000 -0.02947 -0.03089 1.94517 A43 1.85424 -0.00134 0.00000 -0.00415 -0.00338 1.85086 A44 2.13771 -0.00442 0.00000 -0.03107 -0.03112 2.10659 A45 2.00756 0.01125 0.00000 0.06497 0.06282 2.07038 A46 2.12033 -0.00571 0.00000 -0.01566 -0.01818 2.10214 A47 2.11975 -0.00277 0.00000 -0.01765 -0.01786 2.10189 A48 2.02626 0.00962 0.00000 0.05254 0.05049 2.07675 A49 2.12117 -0.00576 0.00000 -0.01775 -0.02011 2.10107 D1 0.11997 -0.00064 0.00000 -0.01450 -0.01462 0.10535 D2 2.17915 -0.00625 0.00000 -0.04880 -0.04909 2.13006 D3 -2.17726 -0.01182 0.00000 -0.12178 -0.12292 -2.30018 D4 3.13264 0.00583 0.00000 0.05336 0.05312 -3.09743 D5 -1.09136 0.00023 0.00000 0.01905 0.01865 -1.07271 D6 0.83541 -0.00534 0.00000 -0.05392 -0.05519 0.78022 D7 -0.17649 0.00009 0.00000 0.02704 0.02642 -0.15007 D8 3.06299 -0.00417 0.00000 -0.02075 -0.02323 3.03976 D9 -0.01618 0.00031 0.00000 0.00505 0.00460 -0.01158 D10 2.09055 -0.00405 0.00000 -0.06145 -0.06217 2.02838 D11 -2.29758 -0.00923 0.00000 -0.09782 -0.09906 -2.39664 D12 -2.06583 0.00427 0.00000 0.06197 0.06226 -2.00357 D13 0.04090 -0.00009 0.00000 -0.00453 -0.00450 0.03640 D14 1.93596 -0.00527 0.00000 -0.04090 -0.04140 1.89456 D15 2.26748 0.00955 0.00000 0.10555 0.10633 2.37382 D16 -1.90897 0.00519 0.00000 0.03905 0.03957 -1.86941 D17 -0.01391 0.00001 0.00000 0.00268 0.00267 -0.01125 D18 -0.97850 0.00207 0.00000 0.01920 0.01932 -0.95917 D19 -3.06323 -0.00135 0.00000 0.00543 0.00427 -3.05895 D20 1.03420 0.00236 0.00000 0.03505 0.03436 1.06855 D21 1.04806 0.00131 0.00000 0.00471 0.00570 1.05376 D22 -1.03667 -0.00211 0.00000 -0.00907 -0.00935 -1.04602 D23 3.06075 0.00159 0.00000 0.02056 0.02073 3.08149 D24 -3.09015 0.00321 0.00000 0.02629 0.02636 -3.06379 D25 1.10831 -0.00021 0.00000 0.01251 0.01131 1.11961 D26 -1.07746 0.00350 0.00000 0.04214 0.04139 -1.03606 D27 -0.09334 0.00045 0.00000 0.01243 0.01245 -0.08089 D28 -3.07064 -0.00663 0.00000 -0.05390 -0.05443 -3.12506 D29 -2.17157 0.00604 0.00000 0.05461 0.05444 -2.11713 D30 1.13432 -0.00105 0.00000 -0.01172 -0.01244 1.12188 D31 2.20851 0.01171 0.00000 0.11836 0.11950 2.32801 D32 -0.76879 0.00463 0.00000 0.05203 0.05262 -0.71617 D33 -1.12080 -0.00085 0.00000 0.00265 0.00168 -1.11912 D34 0.96016 0.00468 0.00000 0.02297 0.02332 0.98348 D35 -3.12125 -0.00101 0.00000 -0.01763 -0.01776 -3.13901 D36 0.93797 -0.00324 0.00000 -0.02887 -0.02889 0.90907 D37 3.01893 0.00229 0.00000 -0.00855 -0.00726 3.01167 D38 -1.06248 -0.00340 0.00000 -0.04914 -0.04833 -1.11082 D39 3.03752 -0.00376 0.00000 -0.02616 -0.02631 3.01120 D40 -1.16471 0.00177 0.00000 -0.00584 -0.00468 -1.16938 D41 1.03707 -0.00392 0.00000 -0.04644 -0.04576 0.99131 D42 0.16658 0.00004 0.00000 -0.02496 -0.02449 0.14208 D43 -3.09709 0.00382 0.00000 0.02840 0.02759 -3.06949 D44 1.21238 0.00156 0.00000 -0.01142 -0.00999 1.20239 D45 -0.25892 -0.00649 0.00000 -0.07966 -0.08030 -0.33921 D46 3.05325 -0.00174 0.00000 -0.03593 -0.03531 3.01794 D47 -3.08743 0.00408 0.00000 0.04298 0.04419 -3.04324 D48 1.72446 -0.00397 0.00000 -0.02526 -0.02612 1.69833 D49 -1.24657 0.00078 0.00000 0.01847 0.01887 -1.22770 D50 -1.13684 0.00687 0.00000 0.06597 0.06641 -1.07043 D51 -2.60814 -0.00119 0.00000 -0.00227 -0.00390 -2.61204 D52 0.70402 0.00357 0.00000 0.04145 0.04109 0.74512 D53 -0.01593 0.00000 0.00000 0.00108 0.00084 -0.01509 D54 1.89060 0.00836 0.00000 0.08725 0.08698 1.97758 D55 -2.35878 0.00571 0.00000 0.08320 0.08267 -2.27611 D56 -1.91993 -0.00842 0.00000 -0.08619 -0.08618 -2.00611 D57 -0.01340 -0.00007 0.00000 -0.00002 -0.00004 -0.01344 D58 2.02041 -0.00272 0.00000 -0.00407 -0.00435 2.01605 D59 2.33442 -0.00581 0.00000 -0.08309 -0.08281 2.25161 D60 -2.04223 0.00254 0.00000 0.00308 0.00333 -2.03890 D61 -0.00842 -0.00010 0.00000 -0.00097 -0.00099 -0.00941 D62 -1.20249 -0.00404 0.00000 0.00115 0.00014 -1.20235 D63 2.13702 -0.00970 0.00000 -0.09921 -0.10124 2.03579 D64 0.27451 0.00641 0.00000 0.08283 0.08309 0.35760 D65 -2.66916 0.00075 0.00000 -0.01754 -0.01829 -2.68745 D66 -3.05854 0.00173 0.00000 0.04027 0.04055 -3.01799 D67 0.28097 -0.00393 0.00000 -0.06010 -0.06083 0.22014 D68 -1.20764 -0.00129 0.00000 0.00923 0.00812 -1.19952 D69 3.08891 -0.00365 0.00000 -0.04363 -0.04456 3.04434 D70 1.13513 -0.00648 0.00000 -0.06602 -0.06624 1.06889 D71 0.29451 0.00580 0.00000 0.07530 0.07543 0.36994 D72 -1.69213 0.00344 0.00000 0.02244 0.02275 -1.66938 D73 2.63728 0.00061 0.00000 0.00005 0.00107 2.63835 D74 -3.04573 0.00152 0.00000 0.03478 0.03426 -3.01147 D75 1.25081 -0.00084 0.00000 -0.01808 -0.01842 1.23239 D76 -0.70297 -0.00367 0.00000 -0.04047 -0.04010 -0.74306 D77 1.21575 0.00416 0.00000 0.00260 0.00311 1.21886 D78 -2.11433 0.00995 0.00000 0.10090 0.10238 -2.01195 D79 -0.30807 -0.00622 0.00000 -0.07758 -0.07759 -0.38565 D80 2.64504 -0.00043 0.00000 0.02072 0.02168 2.66672 D81 3.05372 -0.00188 0.00000 -0.03797 -0.03828 3.01544 D82 -0.27636 0.00390 0.00000 0.06033 0.06099 -0.21537 D83 0.01610 -0.00004 0.00000 -0.00303 -0.00283 0.01326 D84 -2.92676 -0.00781 0.00000 -0.11418 -0.11110 -3.03786 D85 2.94720 0.00787 0.00000 0.11243 0.10935 3.05656 D86 0.00434 0.00010 0.00000 0.00127 0.00109 0.00543 Item Value Threshold Converged? Maximum Force 0.013709 0.000450 NO RMS Force 0.004845 0.000300 NO Maximum Displacement 0.189265 0.001800 NO RMS Displacement 0.044204 0.001200 NO Predicted change in Energy=-2.809098D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086879 1.322091 -1.163157 2 6 0 0.887361 0.149549 -0.702583 3 6 0 0.872438 0.149151 0.704018 4 6 0 0.079529 1.325532 1.140433 5 8 0 -0.302242 2.118371 -0.054517 6 8 0 -0.267878 1.851253 2.177414 7 8 0 -0.245149 1.754681 -2.255109 8 6 0 -1.440070 -1.231232 0.759724 9 6 0 -0.175274 -1.705185 1.388961 10 6 0 -0.185545 -1.621417 -1.414087 11 6 0 -1.449954 -1.196179 -0.748593 12 1 0 -2.191119 -2.016562 1.086208 13 1 0 -1.789107 -0.267210 1.210375 14 1 0 -2.194349 -1.975110 -1.102923 15 1 0 -1.813833 -0.215433 -1.149052 16 6 0 0.737582 -2.445011 0.658177 17 6 0 0.728710 -2.410403 -0.738340 18 1 0 -0.158389 -1.471264 -2.502683 19 1 0 -0.137132 -1.611186 2.482753 20 1 0 1.390305 -3.073127 -1.315495 21 1 0 1.409699 -3.131489 1.194613 22 1 0 1.826205 -0.051862 -1.230650 23 1 0 1.794306 -0.062323 1.257326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492567 0.000000 3 C 2.340777 1.406680 0.000000 4 C 2.303604 2.330715 1.484262 0.000000 5 O 1.419352 2.389855 2.415176 1.483997 0.000000 6 O 3.400776 3.539032 2.523562 1.213426 2.248120 7 O 1.220547 2.503870 3.547275 3.437919 2.231173 8 C 3.542387 3.076010 2.693744 2.998527 3.630081 9 C 3.968177 2.990616 2.237278 3.051546 4.088928 10 C 2.966719 2.189449 2.956452 3.909008 3.980963 11 C 2.979161 2.697432 3.051803 3.502393 3.575643 12 H 4.625529 4.167595 3.771175 4.040838 4.686873 13 H 3.417434 3.316109 2.741091 2.456322 3.082486 14 H 4.009884 3.764490 4.145203 4.593191 4.629883 15 H 2.444767 2.762064 3.283724 3.346809 2.988236 16 C 4.234587 2.933571 2.598070 3.857797 4.734303 17 C 3.811028 2.565113 2.941492 4.231836 4.694707 18 H 3.107623 2.638369 3.737819 4.599018 4.347378 19 H 4.684758 3.781023 2.698502 3.236213 4.513822 20 H 4.586946 3.318773 3.837929 5.205566 5.604144 21 H 5.209924 3.825885 3.360347 4.651593 5.661457 22 H 2.217557 1.095833 2.166338 3.251173 3.259369 23 H 3.269655 2.169949 1.095769 2.209132 3.297252 6 7 8 9 10 6 O 0.000000 7 O 4.433632 0.000000 8 C 3.589651 4.408257 0.000000 9 C 3.643966 5.025415 1.490061 0.000000 10 C 4.996508 3.479785 2.539986 2.804317 0.000000 11 C 4.386987 3.525438 1.508757 2.540282 1.490784 12 H 4.455286 5.401247 1.134640 2.062097 3.229542 13 H 2.781579 4.299003 1.119934 2.168900 3.360519 14 H 5.395641 4.363285 2.142835 3.218541 2.063301 15 H 4.210289 2.750542 2.194304 3.368344 2.167569 16 C 4.666574 5.204844 2.495144 1.383725 2.413451 17 C 5.258947 4.538382 2.887603 2.416594 1.383834 18 H 5.740593 3.236594 3.513350 3.898705 1.099239 19 H 3.478334 5.812749 2.193363 1.098486 3.897153 20 H 6.260950 5.183176 3.963601 3.411214 2.144875 21 H 5.348633 6.205945 3.452722 2.141087 3.410342 22 H 4.429664 2.933193 4.002631 3.688056 2.558181 23 H 2.959888 4.449502 3.474931 2.568184 3.672469 11 12 13 14 15 11 C 0.000000 12 H 2.142161 0.000000 13 H 2.194440 1.799239 0.000000 14 H 1.134199 2.189526 2.903875 0.000000 15 H 1.120105 2.895306 2.360125 1.800940 0.000000 16 C 2.885117 2.990664 3.381110 3.452318 3.840158 17 C 2.494198 3.465471 3.837991 2.977696 3.383948 18 H 2.195597 4.160467 4.230342 2.521572 2.479904 19 H 3.512454 2.516650 2.480774 4.149897 4.236680 20 H 3.451287 4.439719 4.935773 3.755072 4.296582 21 H 3.962208 3.771035 4.293798 4.427758 4.938350 22 H 3.503578 5.036543 4.367546 4.458705 3.644625 23 H 3.979266 4.442065 3.589573 5.013870 4.339672 16 17 18 19 20 16 C 0.000000 17 C 1.396973 0.000000 18 H 3.426658 2.186741 0.000000 19 H 2.188485 3.429850 4.987445 0.000000 20 H 2.171625 1.100008 2.524646 4.347070 0.000000 21 H 1.100344 2.172560 4.345716 2.522561 2.510861 22 H 3.237271 2.647561 2.751615 4.480574 3.053727 23 H 2.674480 3.260622 4.464952 2.762445 3.980900 21 22 23 21 H 0.000000 22 H 3.942014 0.000000 23 H 3.093806 2.488202 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 -1.471374 -1.137870 -0.205618 2 6 0 -0.270857 -0.689967 -0.971059 3 6 0 -0.263584 0.716690 -0.967908 4 6 0 -1.462992 1.165687 -0.217671 5 8 0 -2.274151 -0.022012 0.147894 6 8 0 -1.994369 2.208191 0.103621 7 8 0 -1.920312 -2.224788 0.121181 8 6 0 1.040622 0.785296 1.388062 9 6 0 1.559018 1.401351 0.134259 10 6 0 1.460284 -1.401056 0.165246 11 6 0 0.997368 -0.722690 1.409419 12 1 0 1.802641 1.114284 2.161692 13 1 0 0.068062 1.243686 1.701523 14 1 0 1.749645 -1.074507 2.181889 15 1 0 0.003152 -1.115158 1.744291 16 6 0 2.324497 0.659139 -0.747703 17 6 0 2.282306 -0.737062 -0.728279 18 1 0 1.305403 -2.489087 0.142297 19 1 0 1.472045 2.495230 0.083900 20 1 0 2.963304 -1.323124 -1.362937 21 1 0 3.035410 1.186406 -1.401422 22 1 0 -0.041585 -1.227025 -1.898342 23 1 0 -0.019148 1.261050 -1.886948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2356338 0.8355480 0.6391034 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.7151012420 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.001021 0.005287 0.002206 Ang= 0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.280301894154E-01 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 0.9994 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 -0.007019798 0.013459740 0.012270698 2 6 0.009227109 0.017344118 0.002272990 3 6 0.008659118 0.019858112 -0.001436320 4 6 -0.010047832 0.023230816 -0.032814047 5 8 0.016134589 -0.048907106 0.017847207 6 8 -0.000920888 -0.002337310 0.005794960 7 8 0.000138199 -0.001657206 -0.003358900 8 6 -0.006741553 -0.014840026 0.010467452 9 6 0.006177279 0.020926920 -0.015737700 10 6 0.005115951 0.019910196 0.013593601 11 6 -0.006047719 -0.013797205 -0.010868845 12 1 -0.003624851 0.003409271 -0.000332442 13 1 0.001866848 0.002105094 -0.001527370 14 1 -0.003628502 0.003369435 0.000487695 15 1 0.001651871 0.002016640 0.001669241 16 6 -0.010934042 -0.015729452 0.012617792 17 6 -0.009767262 -0.015459637 -0.010158024 18 1 0.002321679 -0.001880455 -0.000809899 19 1 0.002986810 -0.001827539 0.000672091 20 1 0.007382017 0.004688512 0.001089284 21 1 0.007209041 0.004620606 -0.001354606 22 1 -0.004782433 -0.009358853 -0.008258413 23 1 -0.005355632 -0.009144672 0.007873555 ------------------------------------------------------------------- Cartesian Forces: Max 0.048907106 RMS 0.011794352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037129337 RMS 0.004602775 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 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06790 0.00145 0.00249 0.00366 0.00523 Eigenvalues --- 0.00708 0.00848 0.01097 0.01246 0.01439 Eigenvalues --- 0.01600 0.01850 0.01893 0.02272 0.02416 Eigenvalues --- 0.02854 0.03020 0.03400 0.03514 0.03688 Eigenvalues --- 0.03883 0.04283 0.04696 0.04797 0.04987 Eigenvalues --- 0.06910 0.07089 0.07342 0.08336 0.08543 Eigenvalues --- 0.09223 0.09287 0.10337 0.10770 0.11661 Eigenvalues --- 0.12899 0.13252 0.13456 0.15612 0.19059 Eigenvalues --- 0.22856 0.26277 0.26961 0.28732 0.31598 Eigenvalues --- 0.31862 0.32060 0.32366 0.33755 0.36106 Eigenvalues --- 0.36680 0.36801 0.37662 0.38128 0.39097 Eigenvalues --- 0.39982 0.40351 0.41476 0.43687 0.59830 Eigenvalues --- 0.77970 1.06441 1.08043 Eigenvectors required to have negative eigenvalues: R8 R5 R16 D64 D79 1 0.51493 0.47290 -0.18705 -0.18408 0.17697 D45 D71 R23 D65 D80 1 0.17526 -0.17003 0.15956 -0.12753 0.12479 RFO step: Lambda0=1.587338268D-04 Lambda=-3.38301449D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.03965392 RMS(Int)= 0.00212452 Iteration 2 RMS(Cart)= 0.00197335 RMS(Int)= 0.00095301 Iteration 3 RMS(Cart)= 0.00000339 RMS(Int)= 0.00095301 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82054 -0.00701 0.00000 -0.00037 -0.00006 2.82048 R2 2.68219 -0.01770 0.00000 -0.05761 -0.05840 2.62379 R3 2.30650 0.00238 0.00000 0.00396 0.00396 2.31046 R4 2.65824 -0.00008 0.00000 -0.01068 -0.01029 2.64795 R5 4.13746 0.00162 0.00000 0.04858 0.04839 4.18585 R6 2.07082 0.00160 0.00000 -0.00583 -0.00583 2.06499 R7 2.80485 -0.00668 0.00000 0.00410 0.00440 2.80925 R8 4.22784 0.00126 0.00000 0.02166 0.02143 4.24928 R9 2.07070 0.00123 0.00000 -0.00629 -0.00629 2.06442 R10 2.80435 -0.03713 0.00000 -0.14870 -0.14960 2.65475 R11 2.29304 0.00420 0.00000 0.01518 0.01518 2.30823 R12 2.81581 0.00177 0.00000 0.00250 0.00274 2.81855 R13 2.85114 0.00304 0.00000 0.06077 0.06136 2.91250 R14 2.14416 -0.00006 0.00000 -0.01126 -0.01126 2.13290 R15 2.11637 0.00062 0.00000 0.00352 0.00352 2.11989 R16 2.61486 0.00030 0.00000 -0.00556 -0.00546 2.60940 R17 2.07584 0.00062 0.00000 0.00380 0.00380 2.07964 R18 2.81717 0.00201 0.00000 0.00347 0.00371 2.82089 R19 2.61507 0.00258 0.00000 -0.00783 -0.00785 2.60722 R20 2.07726 0.00060 0.00000 0.00326 0.00326 2.08052 R21 2.14333 -0.00008 0.00000 -0.01071 -0.01071 2.13262 R22 2.11669 0.00063 0.00000 0.00324 0.00324 2.11993 R23 2.63990 0.00512 0.00000 0.03132 0.03140 2.67129 R24 2.07935 0.00086 0.00000 -0.00134 -0.00134 2.07801 R25 2.07871 0.00104 0.00000 -0.00033 -0.00033 2.07839 A1 1.92488 -0.00787 0.00000 -0.02289 -0.02205 1.90284 A2 2.34674 0.00068 0.00000 -0.00325 -0.00427 2.34247 A3 2.01018 0.00736 0.00000 0.02872 0.02770 2.03788 A4 1.87873 -0.00335 0.00000 -0.01496 -0.01595 1.86278 A5 1.84662 -0.00042 0.00000 -0.04768 -0.04835 1.79827 A6 2.04336 0.00292 0.00000 0.04687 0.04232 2.08568 A7 1.89602 -0.00030 0.00000 -0.00635 -0.00680 1.88923 A8 2.08391 0.00424 0.00000 0.06182 0.05984 2.14375 A9 1.68562 -0.00389 0.00000 -0.06646 -0.06451 1.62110 A10 1.87492 -0.00125 0.00000 -0.00821 -0.00954 1.86537 A11 1.88739 -0.00110 0.00000 -0.00337 -0.00345 1.88394 A12 2.08984 0.00399 0.00000 0.06086 0.05861 2.14845 A13 1.89307 -0.00090 0.00000 -0.05912 -0.05990 1.83317 A14 2.04196 0.00179 0.00000 0.04563 0.04069 2.08265 A15 1.65031 -0.00365 0.00000 -0.06345 -0.06169 1.58862 A16 1.90087 -0.00366 0.00000 -0.00339 -0.00275 1.89812 A17 2.41524 -0.00303 0.00000 -0.04689 -0.04800 2.36724 A18 1.96385 0.00693 0.00000 0.05474 0.05371 2.01756 A19 1.83247 0.01627 0.00000 0.05559 0.05576 1.88823 A20 2.02096 -0.00191 0.00000 -0.01958 -0.02010 2.00086 A21 1.79281 0.00430 0.00000 0.04458 0.04461 1.83742 A22 1.94810 -0.00033 0.00000 -0.00862 -0.00987 1.93823 A23 1.87486 0.00091 0.00000 0.01945 0.01933 1.89419 A24 1.96084 -0.00150 0.00000 -0.02807 -0.02857 1.93227 A25 1.84804 -0.00073 0.00000 0.00354 0.00379 1.85183 A26 1.57538 0.00539 0.00000 0.04867 0.04856 1.62394 A27 1.54331 0.00077 0.00000 0.02567 0.02604 1.56935 A28 1.79021 -0.00277 0.00000 -0.04279 -0.04354 1.74667 A29 2.10252 0.00320 0.00000 0.00712 0.00583 2.10835 A30 2.00726 -0.00110 0.00000 0.00663 0.00752 2.01478 A31 2.15163 -0.00273 0.00000 -0.02040 -0.02057 2.13106 A32 1.61064 0.00519 0.00000 0.04099 0.04086 1.65150 A33 1.54953 0.00007 0.00000 0.02107 0.02148 1.57100 A34 1.77137 -0.00225 0.00000 -0.03425 -0.03491 1.73646 A35 2.10017 0.00240 0.00000 0.00860 0.00755 2.10772 A36 2.00873 -0.00124 0.00000 0.00275 0.00345 2.01219 A37 2.14736 -0.00180 0.00000 -0.01788 -0.01799 2.12937 A38 2.01983 -0.00180 0.00000 -0.01638 -0.01681 2.00302 A39 1.87618 0.00095 0.00000 0.01717 0.01698 1.89316 A40 1.96047 -0.00166 0.00000 -0.02919 -0.02955 1.93092 A41 1.79394 0.00419 0.00000 0.04295 0.04288 1.83682 A42 1.94517 -0.00021 0.00000 -0.00649 -0.00756 1.93761 A43 1.85086 -0.00075 0.00000 0.00222 0.00241 1.85327 A44 2.10659 -0.00243 0.00000 -0.00955 -0.01012 2.09646 A45 2.07038 0.00420 0.00000 0.02689 0.02438 2.09476 A46 2.10214 -0.00132 0.00000 -0.00781 -0.01029 2.09185 A47 2.10189 -0.00259 0.00000 -0.01367 -0.01409 2.08780 A48 2.07675 0.00386 0.00000 0.02409 0.02192 2.09867 A49 2.10107 -0.00086 0.00000 -0.00228 -0.00444 2.09662 D1 0.10535 -0.00171 0.00000 -0.02967 -0.02933 0.07602 D2 2.13006 -0.00383 0.00000 -0.06746 -0.06612 2.06394 D3 -2.30018 -0.00750 0.00000 -0.15623 -0.15682 -2.45701 D4 -3.09743 0.00221 0.00000 0.02816 0.02824 -3.06919 D5 -1.07271 0.00009 0.00000 -0.00963 -0.00856 -1.08127 D6 0.78022 -0.00358 0.00000 -0.09840 -0.09926 0.68097 D7 -0.15007 0.00030 0.00000 0.03370 0.03463 -0.11545 D8 3.03976 -0.00265 0.00000 -0.01107 -0.01071 3.02905 D9 -0.01158 0.00011 0.00000 0.00371 0.00407 -0.00752 D10 2.02838 -0.00217 0.00000 -0.07169 -0.07190 1.95648 D11 -2.39664 -0.00549 0.00000 -0.12289 -0.12368 -2.52032 D12 -2.00357 0.00247 0.00000 0.07022 0.07085 -1.93272 D13 0.03640 0.00019 0.00000 -0.00519 -0.00512 0.03128 D14 1.89456 -0.00314 0.00000 -0.05638 -0.05690 1.83766 D15 2.37382 0.00529 0.00000 0.12524 0.12656 2.50037 D16 -1.86941 0.00301 0.00000 0.04983 0.05059 -1.81882 D17 -0.01125 -0.00031 0.00000 -0.00136 -0.00118 -0.01243 D18 -0.95917 0.00407 0.00000 0.05107 0.05117 -0.90801 D19 -3.05895 0.00166 0.00000 0.04181 0.04127 -3.01769 D20 1.06855 0.00374 0.00000 0.05905 0.05883 1.12739 D21 1.05376 -0.00016 0.00000 0.00660 0.00686 1.06062 D22 -1.04602 -0.00256 0.00000 -0.00267 -0.00304 -1.04907 D23 3.08149 -0.00049 0.00000 0.01457 0.01452 3.09601 D24 -3.06379 0.00258 0.00000 0.04110 0.04077 -3.02302 D25 1.11961 0.00018 0.00000 0.03183 0.03087 1.15048 D26 -1.03606 0.00225 0.00000 0.04907 0.04844 -0.98763 D27 -0.08089 0.00067 0.00000 0.01864 0.01856 -0.06232 D28 -3.12506 -0.00335 0.00000 -0.05240 -0.05171 3.10641 D29 -2.11713 0.00309 0.00000 0.05763 0.05627 -2.06086 D30 1.12188 -0.00093 0.00000 -0.01341 -0.01400 1.10788 D31 2.32801 0.00724 0.00000 0.14969 0.15063 2.47863 D32 -0.71617 0.00322 0.00000 0.07865 0.08036 -0.63581 D33 -1.11912 -0.00029 0.00000 0.00073 0.00012 -1.11900 D34 0.98348 0.00274 0.00000 0.00615 0.00662 0.99010 D35 -3.13901 -0.00019 0.00000 -0.01344 -0.01346 3.13072 D36 0.90907 -0.00282 0.00000 -0.04205 -0.04254 0.86654 D37 3.01167 0.00021 0.00000 -0.03663 -0.03603 2.97564 D38 -1.11082 -0.00273 0.00000 -0.05623 -0.05612 -1.16693 D39 3.01120 -0.00271 0.00000 -0.03679 -0.03634 2.97486 D40 -1.16938 0.00033 0.00000 -0.03137 -0.02983 -1.19922 D41 0.99131 -0.00261 0.00000 -0.05097 -0.04992 0.94139 D42 0.14208 -0.00007 0.00000 -0.03051 -0.03141 0.11067 D43 -3.06949 0.00237 0.00000 0.01515 0.01753 -3.05197 D44 1.20239 -0.00139 0.00000 -0.01303 -0.01208 1.19031 D45 -0.33921 -0.00542 0.00000 -0.07136 -0.07130 -0.41051 D46 3.01794 -0.00200 0.00000 -0.03627 -0.03570 2.98224 D47 -3.04324 0.00158 0.00000 0.03011 0.03063 -3.01261 D48 1.69833 -0.00245 0.00000 -0.02822 -0.02858 1.66975 D49 -1.22770 0.00097 0.00000 0.00687 0.00701 -1.22069 D50 -1.07043 0.00287 0.00000 0.05410 0.05458 -1.01585 D51 -2.61204 -0.00116 0.00000 -0.00424 -0.00464 -2.61667 D52 0.74512 0.00226 0.00000 0.03085 0.03096 0.77607 D53 -0.01509 0.00006 0.00000 0.00282 0.00283 -0.01226 D54 1.97758 0.00490 0.00000 0.05855 0.05820 2.03578 D55 -2.27611 0.00364 0.00000 0.05560 0.05486 -2.22125 D56 -2.00611 -0.00482 0.00000 -0.05469 -0.05433 -2.06044 D57 -0.01344 0.00001 0.00000 0.00104 0.00104 -0.01240 D58 2.01605 -0.00124 0.00000 -0.00190 -0.00229 2.01376 D59 2.25161 -0.00366 0.00000 -0.05542 -0.05463 2.19698 D60 -2.03890 0.00117 0.00000 0.00031 0.00073 -2.03817 D61 -0.00941 -0.00008 0.00000 -0.00263 -0.00260 -0.01201 D62 -1.20235 -0.00116 0.00000 0.00767 0.00736 -1.19499 D63 2.03579 -0.00638 0.00000 -0.10424 -0.10518 1.93060 D64 0.35760 0.00544 0.00000 0.07903 0.07922 0.43682 D65 -2.68745 0.00022 0.00000 -0.03288 -0.03332 -2.72077 D66 -3.01799 0.00203 0.00000 0.04476 0.04509 -2.97290 D67 0.22014 -0.00320 0.00000 -0.06715 -0.06746 0.15269 D68 -1.19952 0.00183 0.00000 0.01538 0.01439 -1.18512 D69 3.04434 -0.00117 0.00000 -0.02549 -0.02609 3.01825 D70 1.06889 -0.00242 0.00000 -0.04788 -0.04847 1.02042 D71 0.36994 0.00504 0.00000 0.06412 0.06414 0.43408 D72 -1.66938 0.00205 0.00000 0.02325 0.02365 -1.64573 D73 2.63835 0.00080 0.00000 0.00086 0.00127 2.63962 D74 -3.01147 0.00198 0.00000 0.03298 0.03252 -2.97896 D75 1.23239 -0.00102 0.00000 -0.00789 -0.00797 1.22442 D76 -0.74306 -0.00226 0.00000 -0.03028 -0.03035 -0.77342 D77 1.21886 0.00095 0.00000 -0.00516 -0.00474 1.21412 D78 -2.01195 0.00616 0.00000 0.09876 0.09948 -1.91246 D79 -0.38565 -0.00511 0.00000 -0.06496 -0.06511 -0.45076 D80 2.66672 0.00011 0.00000 0.03896 0.03912 2.70584 D81 3.01544 -0.00194 0.00000 -0.03457 -0.03468 2.98075 D82 -0.21537 0.00328 0.00000 0.06935 0.06954 -0.14583 D83 0.01326 -0.00012 0.00000 -0.00859 -0.00850 0.00477 D84 -3.03786 -0.00565 0.00000 -0.11530 -0.11396 3.13137 D85 3.05656 0.00550 0.00000 0.10727 0.10578 -3.12085 D86 0.00543 -0.00003 0.00000 0.00056 0.00032 0.00575 Item Value Threshold Converged? Maximum Force 0.037129 0.000450 NO RMS Force 0.004603 0.000300 NO Maximum Displacement 0.200174 0.001800 NO RMS Displacement 0.040004 0.001200 NO Predicted change in Energy=-2.152218D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082907 1.305760 -1.145312 2 6 0 0.943340 0.168286 -0.705468 3 6 0 0.928950 0.169948 0.695690 4 6 0 0.072326 1.309462 1.117174 5 8 0 -0.339476 2.012444 -0.027287 6 8 0 -0.314813 1.763331 2.183050 7 8 0 -0.298246 1.715874 -2.232227 8 6 0 -1.456233 -1.223743 0.771325 9 6 0 -0.169223 -1.669332 1.379326 10 6 0 -0.178514 -1.607609 -1.408405 11 6 0 -1.464149 -1.198381 -0.769673 12 1 0 -2.225374 -1.971795 1.121696 13 1 0 -1.775672 -0.231594 1.186084 14 1 0 -2.227871 -1.944308 -1.135608 15 1 0 -1.799811 -0.196605 -1.146836 16 6 0 0.713120 -2.458106 0.667978 17 6 0 0.708318 -2.430645 -0.745334 18 1 0 -0.119376 -1.441272 -2.495122 19 1 0 -0.093489 -1.544533 2.470099 20 1 0 1.417536 -3.051603 -1.311957 21 1 0 1.431532 -3.097940 1.200608 22 1 0 1.830001 -0.092525 -1.288483 23 1 0 1.797187 -0.099479 1.301498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492533 0.000000 3 C 2.322745 1.401233 0.000000 4 C 2.262513 2.320123 1.486589 0.000000 5 O 1.388448 2.346586 2.350828 1.404833 0.000000 6 O 3.383126 3.531382 2.509593 1.221461 2.224468 7 O 1.222643 2.503509 3.531090 3.394257 2.225177 8 C 3.527157 3.142708 2.763547 2.978797 3.515371 9 C 3.910056 2.993494 2.248620 3.000048 3.944999 10 C 2.936882 2.215057 2.968736 3.866622 3.877909 11 C 2.967358 2.769099 3.121944 3.494313 3.482158 12 H 4.605416 4.237832 3.836444 4.005757 4.555319 13 H 3.354576 3.336301 2.777895 2.407218 2.927564 14 H 3.987824 3.834665 4.217730 4.577440 4.522200 15 H 2.408679 2.802290 3.312913 3.301344 2.875041 16 C 4.225148 2.972758 2.637047 3.847982 4.645123 17 C 3.809442 2.609841 2.981327 4.226325 4.621094 18 H 3.067425 2.631141 3.725090 4.544444 4.250507 19 H 4.607220 3.754063 2.670834 3.162782 4.353106 20 H 4.560221 3.310645 3.827237 5.170024 5.511990 21 H 5.168627 3.813094 3.344640 4.612981 5.546189 22 H 2.242328 1.092747 2.194932 3.292746 3.275384 23 H 3.301565 2.197423 1.092443 2.234779 3.284999 6 7 8 9 10 6 O 0.000000 7 O 4.415564 0.000000 8 C 3.495485 4.359312 0.000000 9 C 3.528504 4.951725 1.491512 0.000000 10 C 4.927510 3.426158 2.555609 2.788429 0.000000 11 C 4.337198 3.462842 1.541227 2.552807 1.492750 12 H 4.327572 5.344298 1.128680 2.094185 3.274703 13 H 2.666041 4.202412 1.121796 2.164512 3.343008 14 H 5.331029 4.280532 2.179687 3.261677 2.094672 15 H 4.139409 2.662770 2.202816 3.348019 2.165168 16 C 4.601371 5.182293 2.498084 1.380836 2.414482 17 C 5.216480 4.518589 2.905538 2.421540 1.379682 18 H 5.673885 3.173118 3.536125 3.881474 1.100964 19 H 3.327663 5.725736 2.201320 1.100498 3.879948 20 H 6.196748 5.149722 3.992453 3.416354 2.154483 21 H 5.258028 6.160300 3.469306 2.152969 3.408854 22 H 4.482853 2.947948 4.040025 3.687876 2.518729 23 H 2.950888 4.491499 3.482785 2.517393 3.677149 11 12 13 14 15 11 C 0.000000 12 H 2.180576 0.000000 13 H 2.203794 1.798521 0.000000 14 H 1.128533 2.257473 2.920296 0.000000 15 H 1.121818 2.911810 2.333306 1.799396 0.000000 16 C 2.897283 3.012823 3.379331 3.488028 3.837024 17 C 2.497735 3.507549 3.838804 3.001674 3.382728 18 H 2.201042 4.218774 4.214014 2.558725 2.488159 19 H 3.534778 2.558452 2.490431 4.209101 4.220268 20 H 3.468805 4.512144 4.938546 3.813948 4.304602 21 H 3.984382 3.827191 4.301431 4.492217 4.936579 22 H 3.513333 5.078060 4.375352 4.463049 3.634066 23 H 4.016672 4.440596 3.577164 5.054105 4.352260 16 17 18 19 20 16 C 0.000000 17 C 1.413588 0.000000 18 H 3.425231 2.173866 0.000000 19 H 2.175516 3.430321 4.966362 0.000000 20 H 2.183708 1.099836 2.520941 4.342626 0.000000 21 H 1.099635 2.180599 4.336852 2.519993 2.513031 22 H 3.266671 2.649527 2.659919 4.464872 2.987779 23 H 2.672016 3.287779 4.459591 2.651125 3.960974 21 22 23 21 H 0.000000 22 H 3.922611 0.000000 23 H 3.022358 2.590198 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 -1.463054 -1.129693 -0.225075 2 6 0 -0.289437 -0.697091 -1.039405 3 6 0 -0.290929 0.704138 -1.036452 4 6 0 -1.465937 1.132805 -0.232992 5 8 0 -2.186594 -0.008126 0.157502 6 8 0 -1.935412 2.201885 0.125652 7 8 0 -1.889764 -2.213391 0.146911 8 6 0 0.999105 0.798838 1.405685 9 6 0 1.499885 1.396276 0.134113 10 6 0 1.436256 -1.391274 0.163330 11 6 0 0.972563 -0.742039 1.424990 12 1 0 1.713638 1.155283 2.203375 13 1 0 -0.005612 1.216388 1.678856 14 1 0 1.684804 -1.101921 2.222978 15 1 0 -0.042914 -1.116251 1.720370 16 6 0 2.325418 0.677621 -0.707754 17 6 0 2.296983 -0.735600 -0.692686 18 1 0 1.272002 -2.478401 0.105910 19 1 0 1.379065 2.486425 0.044254 20 1 0 2.947502 -1.308094 -1.369971 21 1 0 2.995807 1.204265 -1.402320 22 1 0 0.008877 -1.287341 -1.909297 23 1 0 0.015869 1.302820 -1.897199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2297387 0.8536269 0.6544059 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4172664306 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000067 0.002666 -0.000809 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.439248556212E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9991 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 0.002039077 -0.009046355 -0.019519297 2 6 0.012387636 0.012898181 0.006456524 3 6 0.013515177 0.011351985 -0.005350661 4 6 -0.001558081 -0.001639180 0.012417854 5 8 -0.012593313 0.010597790 0.006476374 6 8 0.001841111 -0.001609793 -0.001618257 7 8 0.001779674 0.000203484 0.001901039 8 6 -0.000204428 -0.006987791 -0.010093442 9 6 -0.000015342 0.005059105 -0.012135027 10 6 -0.002540431 0.004964018 0.009024173 11 6 0.000114254 -0.007103555 0.009945499 12 1 -0.001357846 0.001365883 -0.001563978 13 1 0.000903102 0.000326971 -0.001285878 14 1 -0.001310062 0.001319280 0.001466468 15 1 0.000958661 0.000298981 0.001283348 16 6 -0.008178706 -0.006142671 0.000655441 17 6 -0.007909763 -0.006970434 0.002091680 18 1 0.001117782 -0.000917164 -0.000040923 19 1 0.001314518 -0.001032380 -0.000151389 20 1 0.004138791 0.003466030 0.001403559 21 1 0.004119601 0.003236306 -0.001009791 22 1 -0.004294594 -0.006819650 -0.005350570 23 1 -0.004266816 -0.006819040 0.004997255 ------------------------------------------------------------------- Cartesian Forces: Max 0.019519297 RMS 0.006286728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016634960 RMS 0.002768453 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06947 0.00145 0.00227 0.00363 0.00527 Eigenvalues --- 0.00757 0.00845 0.01097 0.01241 0.01458 Eigenvalues --- 0.01592 0.01850 0.02152 0.02246 0.02439 Eigenvalues --- 0.02815 0.03001 0.03389 0.03501 0.03652 Eigenvalues --- 0.03848 0.04238 0.04646 0.04766 0.04931 Eigenvalues --- 0.06875 0.07167 0.07239 0.08192 0.08366 Eigenvalues --- 0.08769 0.09240 0.10445 0.10487 0.11494 Eigenvalues --- 0.12890 0.13003 0.13490 0.15499 0.19880 Eigenvalues --- 0.24602 0.26219 0.26901 0.28628 0.31483 Eigenvalues --- 0.32011 0.32059 0.32667 0.33811 0.36091 Eigenvalues --- 0.36503 0.36655 0.37715 0.38162 0.39144 Eigenvalues --- 0.40304 0.40366 0.42022 0.44212 0.59845 Eigenvalues --- 0.77842 1.06420 1.08012 Eigenvectors required to have negative eigenvalues: R8 R5 R16 D64 D79 1 0.51101 0.47786 -0.18656 -0.16084 0.15773 R23 D45 D71 D11 D15 1 0.15736 0.15282 -0.15107 -0.14820 0.14374 RFO step: Lambda0=1.043629761D-03 Lambda=-1.62584264D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.855 Iteration 1 RMS(Cart)= 0.04380593 RMS(Int)= 0.00208434 Iteration 2 RMS(Cart)= 0.00220861 RMS(Int)= 0.00102959 Iteration 3 RMS(Cart)= 0.00000415 RMS(Int)= 0.00102958 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82048 0.00230 0.00000 -0.00551 -0.00518 2.81530 R2 2.62379 0.01663 0.00000 0.10831 0.10714 2.73093 R3 2.31046 -0.00218 0.00000 -0.01162 -0.01162 2.29884 R4 2.64795 0.00085 0.00000 0.01023 0.01030 2.65824 R5 4.18585 0.00549 0.00000 -0.02706 -0.02743 4.15842 R6 2.06499 0.00100 0.00000 -0.00208 -0.00208 2.06292 R7 2.80925 0.00392 0.00000 0.01165 0.01215 2.82140 R8 4.24928 0.00464 0.00000 -0.09238 -0.09281 4.15647 R9 2.06442 0.00106 0.00000 -0.00170 -0.00170 2.06272 R10 2.65475 0.00859 0.00000 -0.01949 -0.02060 2.63415 R11 2.30823 -0.00259 0.00000 0.00124 0.00124 2.30947 R12 2.81855 -0.00172 0.00000 -0.00857 -0.00809 2.81046 R13 2.91250 -0.01485 0.00000 -0.10842 -0.10752 2.80498 R14 2.13290 -0.00047 0.00000 -0.00244 -0.00244 2.13045 R15 2.11989 -0.00044 0.00000 0.00755 0.00755 2.12744 R16 2.60940 -0.00506 0.00000 0.02587 0.02616 2.63556 R17 2.07964 -0.00018 0.00000 0.00197 0.00197 2.08161 R18 2.82089 -0.00229 0.00000 -0.01241 -0.01215 2.80874 R19 2.60722 -0.00217 0.00000 0.01878 0.01892 2.62614 R20 2.08052 -0.00004 0.00000 0.00161 0.00161 2.08213 R21 2.13262 -0.00046 0.00000 -0.00101 -0.00101 2.13160 R22 2.11993 -0.00045 0.00000 0.00706 0.00706 2.12699 R23 2.67129 -0.00785 0.00000 -0.04263 -0.04218 2.62912 R24 2.07801 0.00032 0.00000 -0.00206 -0.00206 2.07595 R25 2.07839 -0.00001 0.00000 -0.00167 -0.00167 2.07672 A1 1.90284 -0.00116 0.00000 -0.00192 -0.00141 1.90143 A2 2.34247 0.00072 0.00000 0.03156 0.03129 2.37376 A3 2.03788 0.00045 0.00000 -0.02962 -0.02989 2.00799 A4 1.86278 0.00217 0.00000 0.00402 0.00284 1.86562 A5 1.79827 -0.00164 0.00000 -0.05502 -0.05514 1.74313 A6 2.08568 -0.00097 0.00000 0.01046 0.00662 2.09230 A7 1.88923 -0.00253 0.00000 -0.02289 -0.02391 1.86532 A8 2.14375 0.00208 0.00000 0.05194 0.05093 2.19468 A9 1.62110 -0.00117 0.00000 -0.02756 -0.02607 1.59503 A10 1.86537 0.00239 0.00000 0.00463 0.00408 1.86945 A11 1.88394 -0.00266 0.00000 -0.00461 -0.00533 1.87862 A12 2.14845 0.00212 0.00000 0.04966 0.04849 2.19694 A13 1.83317 -0.00163 0.00000 -0.06852 -0.06927 1.76390 A14 2.08265 -0.00114 0.00000 0.01038 0.00642 2.08907 A15 1.58862 -0.00125 0.00000 -0.02993 -0.02894 1.55968 A16 1.89812 0.00016 0.00000 0.02445 0.02509 1.92321 A17 2.36724 -0.00157 0.00000 -0.04120 -0.04168 2.32556 A18 2.01756 0.00144 0.00000 0.01734 0.01685 2.03441 A19 1.88823 -0.00356 0.00000 -0.02351 -0.02490 1.86332 A20 2.00086 0.00015 0.00000 -0.00398 -0.00528 1.99557 A21 1.83742 0.00207 0.00000 0.03641 0.03650 1.87392 A22 1.93823 -0.00033 0.00000 -0.02611 -0.02614 1.91209 A23 1.89419 -0.00115 0.00000 0.01603 0.01571 1.90990 A24 1.93227 -0.00075 0.00000 -0.01514 -0.01517 1.91710 A25 1.85183 0.00013 0.00000 -0.00299 -0.00268 1.84915 A26 1.62394 0.00337 0.00000 0.08871 0.08885 1.71279 A27 1.56935 0.00138 0.00000 0.03550 0.03697 1.60632 A28 1.74667 -0.00293 0.00000 -0.05598 -0.05729 1.68938 A29 2.10835 0.00087 0.00000 -0.01264 -0.01679 2.09156 A30 2.01478 0.00061 0.00000 0.01757 0.01899 2.03377 A31 2.13106 -0.00193 0.00000 -0.02258 -0.02272 2.10834 A32 1.65150 0.00351 0.00000 0.07794 0.07777 1.72927 A33 1.57100 0.00065 0.00000 0.02661 0.02818 1.59918 A34 1.73646 -0.00264 0.00000 -0.04666 -0.04787 1.68859 A35 2.10772 0.00008 0.00000 -0.01297 -0.01617 2.09154 A36 2.01219 0.00065 0.00000 0.01551 0.01679 2.02897 A37 2.12937 -0.00114 0.00000 -0.01876 -0.01893 2.11044 A38 2.00302 -0.00025 0.00000 -0.00406 -0.00548 1.99754 A39 1.89316 -0.00099 0.00000 0.01481 0.01459 1.90775 A40 1.93092 -0.00057 0.00000 -0.01349 -0.01331 1.91761 A41 1.83682 0.00213 0.00000 0.03374 0.03398 1.87080 A42 1.93761 -0.00026 0.00000 -0.02196 -0.02191 1.91570 A43 1.85327 0.00006 0.00000 -0.00548 -0.00530 1.84797 A44 2.09646 -0.00150 0.00000 -0.03148 -0.03239 2.06408 A45 2.09476 0.00213 0.00000 0.00680 0.00386 2.09861 A46 2.09185 -0.00066 0.00000 0.02294 0.01993 2.11178 A47 2.08780 -0.00086 0.00000 -0.02048 -0.02149 2.06631 A48 2.09867 0.00196 0.00000 0.00595 0.00307 2.10173 A49 2.09662 -0.00114 0.00000 0.01291 0.01005 2.10668 D1 0.07602 -0.00006 0.00000 -0.03932 -0.03934 0.03668 D2 2.06394 -0.00275 0.00000 -0.08699 -0.08735 1.97659 D3 -2.45701 -0.00550 0.00000 -0.15062 -0.15006 -2.60707 D4 -3.06919 0.00160 0.00000 -0.03167 -0.03174 -3.10093 D5 -1.08127 -0.00109 0.00000 -0.07933 -0.07975 -1.16102 D6 0.68097 -0.00384 0.00000 -0.14296 -0.14246 0.53851 D7 -0.11545 0.00016 0.00000 0.06033 0.06002 -0.05543 D8 3.02905 -0.00117 0.00000 0.05405 0.05407 3.08312 D9 -0.00752 0.00009 0.00000 0.00259 0.00328 -0.00424 D10 1.95648 -0.00188 0.00000 -0.07603 -0.07622 1.88026 D11 -2.52032 -0.00444 0.00000 -0.09379 -0.09458 -2.61489 D12 -1.93272 0.00208 0.00000 0.07370 0.07452 -1.85820 D13 0.03128 0.00011 0.00000 -0.00492 -0.00498 0.02630 D14 1.83766 -0.00245 0.00000 -0.02268 -0.02333 1.81433 D15 2.50037 0.00444 0.00000 0.09969 0.10161 2.60198 D16 -1.81882 0.00247 0.00000 0.02107 0.02211 -1.79671 D17 -0.01243 -0.00009 0.00000 0.00331 0.00375 -0.00868 D18 -0.90801 -0.00140 0.00000 0.00905 0.00881 -0.89920 D19 -3.01769 -0.00170 0.00000 0.01578 0.01415 -3.00353 D20 1.12739 -0.00039 0.00000 0.03461 0.03346 1.16085 D21 1.06062 -0.00070 0.00000 -0.02038 -0.01966 1.04095 D22 -1.04907 -0.00100 0.00000 -0.01365 -0.01432 -1.06338 D23 3.09601 0.00031 0.00000 0.00518 0.00499 3.10100 D24 -3.02302 0.00030 0.00000 0.01736 0.01780 -3.00523 D25 1.15048 -0.00001 0.00000 0.02409 0.02314 1.17362 D26 -0.98763 0.00130 0.00000 0.04292 0.04245 -0.94518 D27 -0.06232 -0.00035 0.00000 0.03045 0.03136 -0.03097 D28 3.10641 -0.00219 0.00000 0.00049 0.00106 3.10747 D29 -2.06086 0.00236 0.00000 0.06490 0.06581 -1.99504 D30 1.10788 0.00052 0.00000 0.03494 0.03552 1.14340 D31 2.47863 0.00530 0.00000 0.13942 0.14008 2.61872 D32 -0.63581 0.00346 0.00000 0.10946 0.10979 -0.52603 D33 -1.11900 0.00071 0.00000 0.03112 0.02977 -1.08923 D34 0.99010 0.00177 0.00000 0.02329 0.02432 1.01442 D35 3.13072 -0.00024 0.00000 0.00140 0.00159 3.13231 D36 0.86654 0.00150 0.00000 0.00203 0.00133 0.86787 D37 2.97564 0.00256 0.00000 -0.00579 -0.00412 2.97152 D38 -1.16693 0.00055 0.00000 -0.02768 -0.02685 -1.19378 D39 2.97486 -0.00040 0.00000 -0.00912 -0.00957 2.96529 D40 -1.19922 0.00066 0.00000 -0.01695 -0.01502 -1.21424 D41 0.94139 -0.00135 0.00000 -0.03884 -0.03775 0.90365 D42 0.11067 -0.00007 0.00000 -0.05792 -0.05756 0.05311 D43 -3.05197 0.00131 0.00000 -0.03576 -0.03395 -3.08592 D44 1.19031 0.00132 0.00000 -0.02548 -0.02530 1.16501 D45 -0.41051 -0.00237 0.00000 -0.11903 -0.11894 -0.52945 D46 2.98224 -0.00018 0.00000 -0.04098 -0.04004 2.94219 D47 -3.01261 0.00138 0.00000 0.01679 0.01676 -2.99585 D48 1.66975 -0.00231 0.00000 -0.07677 -0.07688 1.59287 D49 -1.22069 -0.00011 0.00000 0.00129 0.00202 -1.21867 D50 -1.01585 0.00251 0.00000 0.02080 0.02051 -0.99534 D51 -2.61667 -0.00118 0.00000 -0.07275 -0.07313 -2.68980 D52 0.77607 0.00101 0.00000 0.00530 0.00577 0.78184 D53 -0.01226 -0.00002 0.00000 0.00733 0.00725 -0.00501 D54 2.03578 0.00183 0.00000 0.05764 0.05738 2.09315 D55 -2.22125 0.00102 0.00000 0.05217 0.05195 -2.16930 D56 -2.06044 -0.00192 0.00000 -0.04716 -0.04700 -2.10744 D57 -0.01240 -0.00007 0.00000 0.00315 0.00312 -0.00927 D58 2.01376 -0.00089 0.00000 -0.00232 -0.00230 2.01146 D59 2.19698 -0.00099 0.00000 -0.04449 -0.04432 2.15265 D60 -2.03817 0.00086 0.00000 0.00583 0.00580 -2.03237 D61 -0.01201 0.00004 0.00000 0.00036 0.00038 -0.01163 D62 -1.19499 -0.00280 0.00000 -0.00666 -0.00763 -1.20262 D63 1.93060 -0.00495 0.00000 -0.13175 -0.13166 1.79894 D64 0.43682 0.00199 0.00000 0.11742 0.11603 0.55285 D65 -2.72077 -0.00017 0.00000 -0.00767 -0.00800 -2.72878 D66 -2.97290 0.00005 0.00000 0.04003 0.03981 -2.93309 D67 0.15269 -0.00210 0.00000 -0.08506 -0.08422 0.06847 D68 -1.18512 -0.00096 0.00000 0.02826 0.02788 -1.15724 D69 3.01825 -0.00104 0.00000 -0.01075 -0.01091 3.00734 D70 1.02042 -0.00216 0.00000 -0.01234 -0.01236 1.00806 D71 0.43408 0.00191 0.00000 0.10470 0.10460 0.53868 D72 -1.64573 0.00183 0.00000 0.06569 0.06581 -1.57992 D73 2.63962 0.00072 0.00000 0.06409 0.06436 2.70398 D74 -2.97896 0.00011 0.00000 0.03849 0.03779 -2.94117 D75 1.22442 0.00003 0.00000 -0.00052 -0.00100 1.22342 D76 -0.77342 -0.00108 0.00000 -0.00212 -0.00245 -0.77586 D77 1.21412 0.00255 0.00000 -0.00098 -0.00018 1.21394 D78 -1.91246 0.00487 0.00000 0.12327 0.12328 -1.78918 D79 -0.45076 -0.00193 0.00000 -0.10696 -0.10571 -0.55647 D80 2.70584 0.00039 0.00000 0.01729 0.01775 2.72360 D81 2.98075 -0.00030 0.00000 -0.04168 -0.04135 2.93940 D82 -0.14583 0.00202 0.00000 0.08257 0.08211 -0.06372 D83 0.00477 0.00005 0.00000 -0.00409 -0.00424 0.00053 D84 3.13137 -0.00224 0.00000 -0.12825 -0.12813 3.00324 D85 -3.12085 0.00217 0.00000 0.12094 0.12092 -2.99993 D86 0.00575 -0.00012 0.00000 -0.00322 -0.00297 0.00278 Item Value Threshold Converged? Maximum Force 0.016635 0.000450 NO RMS Force 0.002768 0.000300 NO Maximum Displacement 0.219212 0.001800 NO RMS Displacement 0.043828 0.001200 NO Predicted change in Energy=-1.065710D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.100531 1.271356 -1.159035 2 6 0 0.999278 0.168652 -0.716566 3 6 0 0.981292 0.166161 0.689998 4 6 0 0.075177 1.272239 1.119707 5 8 0 -0.412242 1.954911 0.006410 6 8 0 -0.302196 1.668797 2.212365 7 8 0 -0.288034 1.709145 -2.225441 8 6 0 -1.474650 -1.227289 0.736455 9 6 0 -0.165482 -1.595074 1.338681 10 6 0 -0.182152 -1.567707 -1.373583 11 6 0 -1.483684 -1.216188 -0.747807 12 1 0 -2.237281 -1.968520 1.110585 13 1 0 -1.800868 -0.223488 1.128085 14 1 0 -2.244971 -1.959853 -1.121681 15 1 0 -1.826109 -0.210955 -1.120797 16 6 0 0.690312 -2.463545 0.661553 17 6 0 0.679420 -2.447595 -0.729581 18 1 0 -0.095646 -1.381087 -2.456030 19 1 0 -0.058277 -1.428531 2.422268 20 1 0 1.423904 -3.017237 -1.303120 21 1 0 1.442655 -3.042068 1.214815 22 1 0 1.840199 -0.132528 -1.344132 23 1 0 1.801795 -0.143962 1.339665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489793 0.000000 3 C 2.327256 1.406681 0.000000 4 C 2.278883 2.333188 1.493018 0.000000 5 O 1.445146 2.388683 2.368303 1.393933 0.000000 6 O 3.418551 3.538772 2.494566 1.222117 2.227153 7 O 1.216496 2.511373 3.534370 3.393055 2.248774 8 C 3.509603 3.190649 2.824096 2.965887 3.433377 9 C 3.811269 2.948124 2.199507 2.885715 3.799768 10 C 2.861157 2.200543 2.935689 3.787876 3.790272 11 C 2.977705 2.843213 3.170849 3.479932 3.431138 12 H 4.594925 4.287341 3.884967 3.981213 4.465790 13 H 3.328783 3.375993 2.843266 2.399336 2.816356 14 H 3.992930 3.901256 4.267422 4.566544 4.467310 15 H 2.431184 2.879291 3.361949 3.291597 2.821453 16 C 4.196650 2.987161 2.645909 3.813710 4.600826 17 C 3.788158 2.635759 2.989658 4.197874 4.595157 18 H 2.959077 2.574157 3.667597 4.455919 4.158452 19 H 4.487800 3.677186 2.573812 3.001439 4.172451 20 H 4.490446 3.267145 3.781857 5.107715 5.459721 21 H 5.103145 3.773001 3.283446 4.526841 5.465408 22 H 2.243122 1.091648 2.228143 3.340535 3.354826 23 H 3.337803 2.229315 1.091544 2.243929 3.329384 6 7 8 9 10 6 O 0.000000 7 O 4.438012 0.000000 8 C 3.455470 4.336304 0.000000 9 C 3.381548 4.861671 1.487233 0.000000 10 C 4.832017 3.387423 2.497738 2.712453 0.000000 11 C 4.299032 3.488632 1.484331 2.496927 1.486320 12 H 4.264803 5.334214 1.127387 2.117507 3.248891 13 H 2.646209 4.155703 1.125793 2.144781 3.268870 14 H 5.296917 4.302258 2.140727 3.242023 2.114818 15 H 4.118950 2.696793 2.146124 3.274523 2.146456 16 C 4.523974 5.167518 2.494193 1.394679 2.388618 17 C 5.153959 4.522394 2.877225 2.391309 1.389693 18 H 5.580176 3.104789 3.480987 3.801381 1.101818 19 H 3.114000 5.612396 2.211012 1.101540 3.800421 20 H 6.107124 5.110782 3.970565 3.395262 2.164605 21 H 5.121704 6.115935 3.468849 2.166850 3.393161 22 H 4.525847 2.949210 4.063935 3.655035 2.480022 23 H 2.911096 4.528948 3.503220 2.444567 3.650316 11 12 13 14 15 11 C 0.000000 12 H 2.141852 0.000000 13 H 2.145934 1.798860 0.000000 14 H 1.127996 2.232296 2.876393 0.000000 15 H 1.125554 2.870046 2.249059 1.798357 0.000000 16 C 2.875492 3.002912 3.382527 3.471241 3.818811 17 C 2.489119 3.481791 3.814368 2.990601 3.381314 18 H 2.207231 4.201479 4.134453 2.595198 2.479225 19 H 3.482276 2.600030 2.482672 4.198036 4.142588 20 H 3.464999 4.508886 4.910697 3.822515 4.297795 21 H 3.968524 3.834748 4.297948 4.497665 4.914784 22 H 3.546565 5.101209 4.401988 4.480760 3.673941 23 H 4.037522 4.437975 3.609747 5.072671 4.384068 16 17 18 19 20 16 C 0.000000 17 C 1.391268 0.000000 18 H 3.392458 2.172279 0.000000 19 H 2.175260 3.393647 4.878672 0.000000 20 H 2.169025 1.098951 2.513010 4.312697 0.000000 21 H 1.098547 2.171774 4.312811 2.512815 2.518127 22 H 3.283086 2.661694 2.557872 4.412437 2.914880 23 H 2.660018 3.293665 4.420188 2.506395 3.922094 21 22 23 21 H 0.000000 22 H 3.895083 0.000000 23 H 2.922941 2.684096 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 -1.440711 -1.146165 -0.241461 2 6 0 -0.300708 -0.712192 -1.096765 3 6 0 -0.297490 0.694472 -1.090710 4 6 0 -1.440252 1.132711 -0.235640 5 8 0 -2.144000 0.024114 0.232120 6 8 0 -1.851179 2.228844 0.115362 7 8 0 -1.895584 -2.208891 0.137439 8 6 0 0.991461 0.761036 1.421199 9 6 0 1.414629 1.351747 0.123567 10 6 0 1.383720 -1.360254 0.162247 11 6 0 0.978422 -0.723087 1.442442 12 1 0 1.700348 1.141181 2.211117 13 1 0 -0.024761 1.156149 1.701535 14 1 0 1.689007 -1.090931 2.237511 15 1 0 -0.040720 -1.092425 1.745444 16 6 0 2.317616 0.666696 -0.689112 17 6 0 2.299752 -0.724283 -0.667013 18 1 0 1.199760 -2.443274 0.077219 19 1 0 1.253888 2.434490 0.000194 20 1 0 2.899602 -1.304586 -1.381941 21 1 0 2.927859 1.213078 -1.421147 22 1 0 0.034917 -1.347162 -1.918875 23 1 0 0.047561 1.336857 -1.902960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240348 0.8704158 0.6697711 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8974904457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000296 -0.000223 0.002652 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.478371083501E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9990 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 -0.005477203 0.006846297 0.016024881 2 6 -0.001638985 0.009570121 0.005326575 3 6 0.002439775 0.005892337 -0.004577337 4 6 0.001589635 -0.003777624 0.007006724 5 8 0.006973996 -0.013336174 -0.022272043 6 8 0.000164039 0.001152294 0.001545344 7 8 0.000040508 0.001073453 -0.001798096 8 6 -0.001813420 0.001088430 0.027552102 9 6 0.005730310 -0.003494014 -0.001732908 10 6 0.003339977 -0.001114761 -0.002267643 11 6 -0.003490979 0.001577717 -0.026992970 12 1 -0.000012024 -0.000486974 0.001369583 13 1 -0.000937992 0.000204928 0.001757238 14 1 0.000035277 -0.000315142 -0.001422591 15 1 -0.000427555 0.000544649 -0.001601314 16 6 -0.004933204 0.002377978 0.014529143 17 6 -0.001253630 -0.001436592 -0.011620615 18 1 -0.000348256 -0.000686848 -0.000002007 19 1 -0.000753550 -0.000730553 -0.000053958 20 1 0.001489355 0.000228466 0.000163548 21 1 0.001515528 0.000064442 -0.000396471 22 1 -0.001626132 -0.002959021 -0.001410013 23 1 -0.000605467 -0.002283410 0.000872826 ------------------------------------------------------------------- Cartesian Forces: Max 0.027552102 RMS 0.006920046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027909832 RMS 0.003228928 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06825 -0.00311 0.00149 0.00365 0.00532 Eigenvalues --- 0.00775 0.00841 0.01065 0.01220 0.01341 Eigenvalues --- 0.01582 0.01848 0.02221 0.02276 0.02404 Eigenvalues --- 0.02774 0.03010 0.03375 0.03456 0.03608 Eigenvalues --- 0.03971 0.04210 0.04566 0.04720 0.04889 Eigenvalues --- 0.06797 0.07082 0.07274 0.07759 0.08238 Eigenvalues --- 0.08842 0.09293 0.10065 0.10382 0.11706 Eigenvalues --- 0.12671 0.12930 0.13554 0.15328 0.21578 Eigenvalues --- 0.25274 0.26145 0.26824 0.28578 0.31602 Eigenvalues --- 0.32041 0.32076 0.32734 0.33908 0.36074 Eigenvalues --- 0.36621 0.36655 0.37806 0.38145 0.39138 Eigenvalues --- 0.40342 0.40414 0.42070 0.44612 0.59703 Eigenvalues --- 0.77688 1.06426 1.07996 Eigenvectors required to have negative eigenvalues: R8 R5 R16 D11 D64 1 0.50911 0.48066 -0.18388 -0.15776 -0.15439 D15 D79 R23 D45 D71 1 0.15214 0.15198 0.14859 0.14638 -0.14601 RFO step: Lambda0=2.753434307D-04 Lambda=-1.37461407D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.711 Iteration 1 RMS(Cart)= 0.04289270 RMS(Int)= 0.00295497 Iteration 2 RMS(Cart)= 0.00273288 RMS(Int)= 0.00097765 Iteration 3 RMS(Cart)= 0.00001544 RMS(Int)= 0.00097756 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097756 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81530 -0.00384 0.00000 -0.02060 -0.02084 2.79446 R2 2.73093 -0.01945 0.00000 -0.10345 -0.10420 2.62673 R3 2.29884 0.00195 0.00000 0.01375 0.01375 2.31259 R4 2.65824 -0.00055 0.00000 -0.01824 -0.01889 2.63935 R5 4.15842 0.00217 0.00000 -0.04256 -0.04334 4.11508 R6 2.06292 0.00037 0.00000 0.00130 0.00130 2.06422 R7 2.82140 -0.00401 0.00000 -0.01882 -0.01817 2.80323 R8 4.15647 0.00239 0.00000 -0.05388 -0.05392 4.10255 R9 2.06272 0.00071 0.00000 0.00140 0.00140 2.06412 R10 2.63415 0.00574 0.00000 0.08189 0.08152 2.71567 R11 2.30947 0.00170 0.00000 -0.00765 -0.00765 2.30182 R12 2.81046 0.00205 0.00000 -0.00146 -0.00149 2.80897 R13 2.80498 0.02791 0.00000 0.16135 0.16137 2.96635 R14 2.13045 0.00078 0.00000 -0.00640 -0.00640 2.12405 R15 2.12744 0.00107 0.00000 -0.00315 -0.00315 2.12429 R16 2.63556 -0.00387 0.00000 -0.00004 0.00065 2.63621 R17 2.08161 -0.00024 0.00000 0.00075 0.00075 2.08235 R18 2.80874 0.00241 0.00000 0.00445 0.00449 2.81323 R19 2.62614 0.00071 0.00000 0.00917 0.00974 2.63588 R20 2.08213 -0.00014 0.00000 0.00024 0.00024 2.08237 R21 2.13160 0.00066 0.00000 -0.00761 -0.00761 2.12399 R22 2.12699 0.00115 0.00000 -0.00296 -0.00296 2.12403 R23 2.62912 0.01235 0.00000 0.02510 0.02643 2.65554 R24 2.07595 0.00080 0.00000 0.00112 0.00112 2.07708 R25 2.07672 0.00081 0.00000 -0.00005 -0.00005 2.07667 A1 1.90143 -0.00055 0.00000 -0.00276 -0.00534 1.89609 A2 2.37376 0.00011 0.00000 -0.03032 -0.02927 2.34450 A3 2.00799 0.00044 0.00000 0.03318 0.03422 2.04220 A4 1.86562 0.00141 0.00000 0.02429 0.02360 1.88922 A5 1.74313 -0.00126 0.00000 -0.02708 -0.02818 1.71495 A6 2.09230 0.00014 0.00000 -0.00659 -0.00924 2.08306 A7 1.86532 0.00202 0.00000 0.02433 0.02438 1.88970 A8 2.19468 -0.00100 0.00000 0.02658 0.02621 2.22089 A9 1.59503 -0.00177 0.00000 -0.07742 -0.07729 1.51774 A10 1.86945 -0.00082 0.00000 -0.00319 -0.00440 1.86505 A11 1.87862 0.00171 0.00000 -0.00599 -0.00739 1.87122 A12 2.19694 -0.00026 0.00000 0.03542 0.03543 2.23237 A13 1.76390 -0.00077 0.00000 -0.04829 -0.04714 1.71676 A14 2.08907 0.00135 0.00000 0.00898 0.00668 2.09575 A15 1.55968 -0.00126 0.00000 -0.02452 -0.02390 1.53578 A16 1.92321 -0.00618 0.00000 -0.03891 -0.03998 1.88324 A17 2.32556 0.00314 0.00000 0.05410 0.05452 2.38008 A18 2.03441 0.00304 0.00000 -0.01513 -0.01473 2.01968 A19 1.86332 0.00621 0.00000 0.02859 0.02486 1.88818 A20 1.99557 -0.00248 0.00000 -0.02457 -0.02555 1.97002 A21 1.87392 -0.00018 0.00000 0.02386 0.02409 1.89801 A22 1.91209 0.00056 0.00000 0.01786 0.01785 1.92994 A23 1.90990 0.00191 0.00000 -0.00709 -0.00732 1.90258 A24 1.91710 0.00111 0.00000 -0.00518 -0.00402 1.91308 A25 1.84915 -0.00085 0.00000 -0.00286 -0.00335 1.84580 A26 1.71279 0.00077 0.00000 0.06449 0.06578 1.77856 A27 1.60632 -0.00173 0.00000 0.03584 0.03704 1.64336 A28 1.68938 0.00134 0.00000 -0.02605 -0.02718 1.66220 A29 2.09156 0.00184 0.00000 -0.02395 -0.02746 2.06410 A30 2.03377 -0.00182 0.00000 0.00528 0.00524 2.03901 A31 2.10834 -0.00010 0.00000 -0.00635 -0.00624 2.10210 A32 1.72927 0.00065 0.00000 0.03735 0.03838 1.76765 A33 1.59918 -0.00190 0.00000 0.03378 0.03436 1.63354 A34 1.68859 0.00134 0.00000 -0.01977 -0.02048 1.66811 A35 2.09154 0.00121 0.00000 -0.02005 -0.02226 2.06928 A36 2.02897 -0.00143 0.00000 0.00629 0.00643 2.03540 A37 2.11044 0.00023 0.00000 -0.00414 -0.00376 2.10668 A38 1.99754 -0.00306 0.00000 -0.02969 -0.03065 1.96689 A39 1.90775 0.00203 0.00000 -0.00439 -0.00444 1.90331 A40 1.91761 0.00139 0.00000 -0.00369 -0.00274 1.91487 A41 1.87080 0.00003 0.00000 0.02549 0.02553 1.89633 A42 1.91570 0.00054 0.00000 0.01402 0.01410 1.92980 A43 1.84797 -0.00079 0.00000 0.00106 0.00062 1.84859 A44 2.06408 0.00170 0.00000 0.00027 -0.00142 2.06266 A45 2.09861 -0.00001 0.00000 0.00965 0.00730 2.10592 A46 2.11178 -0.00183 0.00000 -0.02427 -0.02609 2.08569 A47 2.06631 0.00035 0.00000 -0.00275 -0.00442 2.06188 A48 2.10173 0.00040 0.00000 0.00767 0.00569 2.10743 A49 2.10668 -0.00092 0.00000 -0.01850 -0.02028 2.08640 D1 0.03668 -0.00068 0.00000 -0.09105 -0.09171 -0.05503 D2 1.97659 0.00145 0.00000 -0.06783 -0.06948 1.90711 D3 -2.60707 -0.00135 0.00000 -0.17713 -0.17806 -2.78513 D4 -3.10093 -0.00064 0.00000 -0.12834 -0.12779 3.05446 D5 -1.16102 0.00149 0.00000 -0.10512 -0.10556 -1.26658 D6 0.53851 -0.00131 0.00000 -0.21442 -0.21415 0.32436 D7 -0.05543 0.00099 0.00000 0.12973 0.12986 0.07443 D8 3.08312 0.00096 0.00000 0.15818 0.15868 -3.04139 D9 -0.00424 0.00015 0.00000 0.01904 0.01718 0.01295 D10 1.88026 -0.00034 0.00000 -0.03960 -0.04075 1.83951 D11 -2.61489 -0.00075 0.00000 -0.05979 -0.06196 -2.67685 D12 -1.85820 0.00017 0.00000 0.02973 0.02890 -1.82930 D13 0.02630 -0.00032 0.00000 -0.02892 -0.02903 -0.00273 D14 1.81433 -0.00073 0.00000 -0.04911 -0.05024 1.76409 D15 2.60198 0.00137 0.00000 0.09939 0.09922 2.70120 D16 -1.79671 0.00087 0.00000 0.04075 0.04129 -1.75542 D17 -0.00868 0.00046 0.00000 0.02056 0.02008 0.01140 D18 -0.89920 0.00085 0.00000 0.00763 0.00887 -0.89033 D19 -3.00353 -0.00008 0.00000 0.01650 0.01765 -2.98588 D20 1.16085 -0.00016 0.00000 0.01751 0.01861 1.17946 D21 1.04095 0.00251 0.00000 0.03083 0.03048 1.07143 D22 -1.06338 0.00158 0.00000 0.03970 0.03926 -1.02412 D23 3.10100 0.00150 0.00000 0.04071 0.04022 3.14122 D24 -3.00523 0.00125 0.00000 0.03471 0.03398 -2.97124 D25 1.17362 0.00032 0.00000 0.04359 0.04277 1.21639 D26 -0.94518 0.00024 0.00000 0.04460 0.04372 -0.90146 D27 -0.03097 0.00082 0.00000 0.06477 0.06275 0.03179 D28 3.10747 0.00061 0.00000 0.08931 0.08911 -3.08660 D29 -1.99504 -0.00047 0.00000 0.09246 0.09088 -1.90416 D30 1.14340 -0.00068 0.00000 0.11699 0.11723 1.26063 D31 2.61872 0.00113 0.00000 0.14769 0.14525 2.76396 D32 -0.52603 0.00092 0.00000 0.17223 0.17160 -0.35443 D33 -1.08923 -0.00169 0.00000 0.02225 0.02192 -1.06732 D34 1.01442 -0.00004 0.00000 0.01267 0.01329 1.02771 D35 3.13231 -0.00027 0.00000 0.00904 0.00929 -3.14158 D36 0.86787 -0.00233 0.00000 -0.00372 -0.00422 0.86365 D37 2.97152 -0.00069 0.00000 -0.01330 -0.01284 2.95868 D38 -1.19378 -0.00092 0.00000 -0.01693 -0.01684 -1.21062 D39 2.96529 -0.00130 0.00000 -0.00478 -0.00526 2.96003 D40 -1.21424 0.00034 0.00000 -0.01436 -0.01389 -1.22813 D41 0.90365 0.00011 0.00000 -0.01799 -0.01788 0.88576 D42 0.05311 -0.00099 0.00000 -0.11897 -0.11955 -0.06645 D43 -3.08592 -0.00082 0.00000 -0.13910 -0.13989 3.05738 D44 1.16501 -0.00155 0.00000 -0.03105 -0.02998 1.13503 D45 -0.52945 -0.00037 0.00000 -0.10634 -0.10509 -0.63454 D46 2.94219 -0.00006 0.00000 -0.02474 -0.02363 2.91857 D47 -2.99585 -0.00085 0.00000 -0.03868 -0.03872 -3.03457 D48 1.59287 0.00033 0.00000 -0.11398 -0.11382 1.47905 D49 -1.21867 0.00064 0.00000 -0.03238 -0.03236 -1.25103 D50 -0.99534 -0.00166 0.00000 -0.02025 -0.01980 -1.01514 D51 -2.68980 -0.00048 0.00000 -0.09554 -0.09490 -2.78471 D52 0.78184 -0.00016 0.00000 -0.01394 -0.01344 0.76840 D53 -0.00501 -0.00005 0.00000 0.01121 0.01139 0.00638 D54 2.09315 -0.00058 0.00000 0.02090 0.02055 2.11371 D55 -2.16930 0.00041 0.00000 0.01759 0.01725 -2.15204 D56 -2.10744 0.00046 0.00000 0.00225 0.00283 -2.10461 D57 -0.00927 -0.00007 0.00000 0.01195 0.01199 0.00272 D58 2.01146 0.00091 0.00000 0.00864 0.00869 2.02015 D59 2.15265 -0.00025 0.00000 0.01270 0.01322 2.16588 D60 -2.03237 -0.00078 0.00000 0.02239 0.02239 -2.00998 D61 -0.01163 0.00021 0.00000 0.01908 0.01909 0.00745 D62 -1.20262 0.00122 0.00000 0.02416 0.02402 -1.17860 D63 1.79894 -0.00010 0.00000 -0.09244 -0.09322 1.70572 D64 0.55285 0.00135 0.00000 0.11680 0.11680 0.66965 D65 -2.72878 0.00003 0.00000 0.00020 -0.00045 -2.72923 D66 -2.93309 0.00072 0.00000 0.03368 0.03428 -2.89882 D67 0.06847 -0.00060 0.00000 -0.08292 -0.08297 -0.01450 D68 -1.15724 0.00153 0.00000 0.02641 0.02546 -1.13179 D69 3.00734 0.00089 0.00000 0.03260 0.03274 3.04008 D70 1.00806 0.00154 0.00000 0.01062 0.01028 1.01834 D71 0.53868 -0.00003 0.00000 0.08381 0.08270 0.62138 D72 -1.57992 -0.00067 0.00000 0.09000 0.08998 -1.48994 D73 2.70398 -0.00003 0.00000 0.06801 0.06752 2.77150 D74 -2.94117 0.00003 0.00000 0.02725 0.02621 -2.91496 D75 1.22342 -0.00061 0.00000 0.03345 0.03349 1.25691 D76 -0.77586 0.00003 0.00000 0.01146 0.01103 -0.76483 D77 1.21394 -0.00144 0.00000 -0.03640 -0.03642 1.17751 D78 -1.78918 -0.00002 0.00000 0.07553 0.07591 -1.71327 D79 -0.55647 -0.00125 0.00000 -0.09685 -0.09706 -0.65353 D80 2.72360 0.00017 0.00000 0.01507 0.01527 2.73887 D81 2.93940 -0.00100 0.00000 -0.03945 -0.03998 2.89942 D82 -0.06372 0.00042 0.00000 0.07247 0.07235 0.00864 D83 0.00053 0.00001 0.00000 -0.00960 -0.00965 -0.00913 D84 3.00324 -0.00131 0.00000 -0.11969 -0.11847 2.88477 D85 -2.99993 0.00119 0.00000 0.10506 0.10343 -2.89650 D86 0.00278 -0.00013 0.00000 -0.00504 -0.00538 -0.00261 Item Value Threshold Converged? Maximum Force 0.027910 0.000450 NO RMS Force 0.003229 0.000300 NO Maximum Displacement 0.220831 0.001800 NO RMS Displacement 0.042992 0.001200 NO Predicted change in Energy=-1.013525D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093175 1.255146 -1.144600 2 6 0 1.003024 0.178065 -0.698716 3 6 0 1.017675 0.168250 0.697858 4 6 0 0.093412 1.238760 1.145337 5 8 0 -0.487750 1.838053 -0.024396 6 8 0 -0.253307 1.715519 2.211254 7 8 0 -0.207490 1.724172 -2.234201 8 6 0 -1.489096 -1.233101 0.777184 9 6 0 -0.149546 -1.545711 1.340564 10 6 0 -0.170078 -1.524895 -1.381168 11 6 0 -1.501973 -1.215673 -0.792393 12 1 0 -2.222622 -2.003226 1.140808 13 1 0 -1.862103 -0.247516 1.168525 14 1 0 -2.243387 -1.975442 -1.161667 15 1 0 -1.873517 -0.219669 -1.157467 16 6 0 0.650248 -2.470408 0.668739 17 6 0 0.644140 -2.455997 -0.736427 18 1 0 -0.045141 -1.317096 -2.456106 19 1 0 -0.008802 -1.364791 2.418395 20 1 0 1.429361 -2.992377 -1.287214 21 1 0 1.439229 -3.020273 1.200970 22 1 0 1.790995 -0.169549 -1.370627 23 1 0 1.816524 -0.176605 1.358160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478764 0.000000 3 C 2.330386 1.396685 0.000000 4 C 2.289996 2.313655 1.483405 0.000000 5 O 1.390004 2.330810 2.361397 1.437072 0.000000 6 O 3.404960 3.522791 2.509940 1.218069 2.251246 7 O 1.223771 2.492691 3.538205 3.427455 2.230416 8 C 3.519689 3.221852 2.872974 2.958033 3.328244 9 C 3.752300 2.908347 2.170976 2.801860 3.664336 10 C 2.802480 2.177609 2.932550 3.753724 3.640215 11 C 2.962008 2.868150 3.238011 3.510597 3.308128 12 H 4.604670 4.306584 3.925689 3.984282 4.372974 13 H 3.381073 3.446253 2.947458 2.456337 2.767943 14 H 3.987043 3.923149 4.322936 4.594996 4.349528 15 H 2.458276 2.939920 3.457123 3.361358 2.727347 16 C 4.180704 3.001464 2.664276 3.780891 4.509802 17 C 3.773957 2.658665 3.013864 4.182770 4.497447 18 H 2.890607 2.534280 3.644629 4.418369 4.008002 19 H 4.423732 3.622233 2.522721 2.899932 4.056456 20 H 4.455017 3.252659 3.754938 5.060097 5.348184 21 H 5.058929 3.745456 3.255381 4.466954 5.368249 22 H 2.227877 1.092336 2.234001 3.345922 3.321969 23 H 3.359115 2.240158 1.092283 2.240015 3.358568 6 7 8 9 10 6 O 0.000000 7 O 4.445700 0.000000 8 C 3.504010 4.410943 0.000000 9 C 3.377053 4.845043 1.486444 0.000000 10 C 4.838668 3.359390 2.546259 2.721889 0.000000 11 C 4.378692 3.520964 1.569727 2.547055 1.488697 12 H 4.342017 5.417097 1.123999 2.132339 3.286655 13 H 2.743905 4.266597 1.124126 2.155866 3.315958 14 H 5.381468 4.356874 2.208884 3.290896 2.133022 15 H 4.209312 2.777323 2.217588 3.312193 2.157629 16 C 4.551675 5.172744 2.473759 1.395021 2.401884 17 C 5.186114 4.521329 2.887419 2.402592 1.394845 18 H 5.569949 3.053672 3.542065 3.804980 1.101944 19 H 3.096934 5.588186 2.214088 1.101935 3.806353 20 H 6.102043 5.081525 3.984241 3.389839 2.172679 21 H 5.129627 6.084557 3.456684 2.172101 3.390200 22 H 4.534591 2.885460 4.062417 3.606948 2.383879 23 H 2.931229 4.540335 3.518641 2.395869 3.642580 11 12 13 14 15 11 C 0.000000 12 H 2.208357 0.000000 13 H 2.216353 1.792556 0.000000 14 H 1.123969 2.302736 2.925901 0.000000 15 H 1.123987 2.930019 2.326186 1.794313 0.000000 16 C 2.888134 2.948642 3.391599 3.459552 3.843207 17 C 2.479382 3.456492 3.845450 2.957968 3.393676 18 H 2.213727 4.260280 4.193245 2.634630 2.496752 19 H 3.544144 2.634545 2.499041 4.264166 4.192285 20 H 3.463270 4.495630 4.939499 3.813003 4.314364 21 H 3.985065 3.800941 4.311383 4.498375 4.937599 22 H 3.503194 5.077282 4.449550 4.425059 3.671048 23 H 4.088638 4.438297 3.684194 5.105704 4.466165 16 17 18 19 20 16 C 0.000000 17 C 1.405252 0.000000 18 H 3.402697 2.174741 0.000000 19 H 2.172103 3.401465 4.874870 0.000000 20 H 2.169151 1.098927 2.519331 4.295216 0.000000 21 H 1.099141 2.168888 4.298647 2.513868 2.488360 22 H 3.279370 2.635399 2.422091 4.361715 2.847120 23 H 2.664025 3.310196 4.394899 2.422333 3.882842 21 22 23 21 H 0.000000 22 H 3.855318 0.000000 23 H 2.872891 2.728915 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 -1.427040 -1.134412 -0.218432 2 6 0 -0.322861 -0.692143 -1.097026 3 6 0 -0.314539 0.704336 -1.119566 4 6 0 -1.413838 1.155508 -0.231605 5 8 0 -2.029252 -0.011760 0.337540 6 8 0 -1.902610 2.222675 0.093891 7 8 0 -1.903656 -2.222979 0.073927 8 6 0 1.008227 0.800466 1.428969 9 6 0 1.361476 1.356524 0.096478 10 6 0 1.343818 -1.365072 0.132334 11 6 0 0.992591 -0.769035 1.450514 12 1 0 1.754709 1.169566 2.183889 13 1 0 0.010998 1.192423 1.768913 14 1 0 1.729496 -1.132789 2.217299 15 1 0 -0.013956 -1.133503 1.793113 16 6 0 2.311483 0.681505 -0.670282 17 6 0 2.298844 -0.723621 -0.656374 18 1 0 1.141492 -2.441045 0.007324 19 1 0 1.183514 2.433231 -0.056137 20 1 0 2.860100 -1.278130 -1.421327 21 1 0 2.884829 1.209995 -1.444933 22 1 0 0.049974 -1.368085 -1.869874 23 1 0 0.054025 1.360514 -1.911193 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2106667 0.8809573 0.6744197 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1592529681 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002356 -0.003283 -0.001947 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.465553060449E-01 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9990 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 -0.000792742 0.002311831 -0.008920841 2 6 0.010242347 -0.008156392 -0.010666259 3 6 -0.000565778 0.000250847 0.007624080 4 6 -0.007103351 0.007956020 -0.012604721 5 8 -0.002128731 0.005050982 0.022696171 6 8 -0.000640196 -0.000880424 -0.001607392 7 8 -0.000597597 -0.001963777 0.002558297 8 6 -0.002042821 0.006096886 -0.025400960 9 6 -0.003820050 -0.011455027 -0.001783774 10 6 -0.004895749 -0.009744014 0.002962797 11 6 0.000622748 0.003951965 0.025113412 12 1 0.001756357 -0.001099659 -0.001585029 13 1 0.001098499 -0.000111280 -0.002051566 14 1 0.001662922 -0.000917421 0.001599032 15 1 0.001177860 -0.000280572 0.002002410 16 6 0.003839470 0.006869546 -0.004848602 17 6 0.002041587 0.006758326 0.005069996 18 1 -0.000969941 -0.000438694 -0.000127874 19 1 -0.001319849 -0.000386766 0.000256563 20 1 -0.001115543 -0.002020398 -0.000703109 21 1 -0.001137712 -0.001975031 0.000574590 22 1 0.002963465 -0.000073169 0.001346245 23 1 0.001724806 0.000256221 -0.001503467 ------------------------------------------------------------------- Cartesian Forces: Max 0.025400960 RMS 0.006688442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027065034 RMS 0.003169758 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06756 -0.00258 0.00154 0.00368 0.00532 Eigenvalues --- 0.00790 0.00839 0.01148 0.01247 0.01565 Eigenvalues --- 0.01700 0.01833 0.02203 0.02371 0.02514 Eigenvalues --- 0.02758 0.03019 0.03360 0.03468 0.03563 Eigenvalues --- 0.03996 0.04163 0.04487 0.04661 0.04856 Eigenvalues --- 0.06576 0.06897 0.07165 0.07343 0.08152 Eigenvalues --- 0.08919 0.09223 0.09659 0.10287 0.11601 Eigenvalues --- 0.12519 0.12854 0.14069 0.15213 0.23148 Eigenvalues --- 0.25626 0.26038 0.26718 0.28485 0.31670 Eigenvalues --- 0.32042 0.32180 0.33049 0.34264 0.36059 Eigenvalues --- 0.36602 0.37145 0.38122 0.38181 0.39143 Eigenvalues --- 0.40349 0.40549 0.41968 0.44963 0.59680 Eigenvalues --- 0.77394 1.06417 1.08027 Eigenvectors required to have negative eigenvalues: R8 R5 R16 D11 D15 1 -0.50709 -0.47870 0.18305 0.16429 -0.16171 R23 D31 D3 D64 D79 1 -0.14970 -0.14898 0.14745 0.14518 -0.14458 RFO step: Lambda0=2.806362656D-04 Lambda=-7.59983458D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.914 Iteration 1 RMS(Cart)= 0.06096296 RMS(Int)= 0.00465463 Iteration 2 RMS(Cart)= 0.00486904 RMS(Int)= 0.00095963 Iteration 3 RMS(Cart)= 0.00005024 RMS(Int)= 0.00095863 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00095863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79446 0.00867 0.00000 0.03789 0.03833 2.83279 R2 2.62673 0.01296 0.00000 0.03197 0.03095 2.65768 R3 2.31259 -0.00288 0.00000 -0.00498 -0.00498 2.30761 R4 2.63935 0.00306 0.00000 0.04903 0.05114 2.69049 R5 4.11508 0.00164 0.00000 -0.01221 -0.01148 4.10361 R6 2.06422 0.00133 0.00000 -0.00203 -0.00203 2.06219 R7 2.80323 0.00606 0.00000 0.02893 0.02916 2.83239 R8 4.10255 0.00226 0.00000 -0.07146 -0.07165 4.03090 R9 2.06412 0.00027 0.00000 0.00058 0.00058 2.06470 R10 2.71567 -0.01290 0.00000 -0.09045 -0.09138 2.62430 R11 2.30182 -0.00157 0.00000 0.01003 0.01003 2.31185 R12 2.80897 0.00018 0.00000 0.01461 0.01453 2.82351 R13 2.96635 -0.02707 0.00000 -0.11371 -0.11404 2.85232 R14 2.12405 -0.00091 0.00000 0.00581 0.00581 2.12986 R15 2.12429 -0.00118 0.00000 -0.00123 -0.00123 2.12306 R16 2.63621 -0.00248 0.00000 0.00917 0.00887 2.64508 R17 2.08235 0.00002 0.00000 0.00056 0.00056 2.08291 R18 2.81323 -0.00101 0.00000 0.00638 0.00618 2.81941 R19 2.63588 -0.00329 0.00000 -0.00034 -0.00058 2.63529 R20 2.08237 -0.00007 0.00000 0.00054 0.00054 2.08291 R21 2.12399 -0.00100 0.00000 0.00510 0.00510 2.12910 R22 2.12403 -0.00129 0.00000 -0.00084 -0.00084 2.12319 R23 2.65554 -0.00586 0.00000 -0.03088 -0.03147 2.62408 R24 2.07708 0.00045 0.00000 0.00190 0.00190 2.07898 R25 2.07667 0.00054 0.00000 0.00335 0.00335 2.08003 A1 1.89609 0.00079 0.00000 0.02456 0.02325 1.91934 A2 2.34450 -0.00013 0.00000 -0.00854 -0.00892 2.33558 A3 2.04220 -0.00065 0.00000 -0.01787 -0.01844 2.02377 A4 1.88922 -0.00447 0.00000 -0.04118 -0.04294 1.84628 A5 1.71495 0.00197 0.00000 -0.06960 -0.07170 1.64325 A6 2.08306 0.00295 0.00000 0.04307 0.04449 2.12755 A7 1.88970 -0.00246 0.00000 -0.02393 -0.02504 1.86466 A8 2.22089 0.00130 0.00000 0.00146 0.00148 2.22237 A9 1.51774 0.00165 0.00000 0.08147 0.08160 1.59934 A10 1.86505 0.00014 0.00000 -0.01677 -0.01741 1.84764 A11 1.87122 -0.00222 0.00000 -0.00071 -0.00087 1.87035 A12 2.23237 -0.00039 0.00000 -0.01322 -0.01538 2.21699 A13 1.71676 0.00088 0.00000 -0.09933 -0.10152 1.61523 A14 2.09575 0.00027 0.00000 0.02482 0.02764 2.12339 A15 1.53578 0.00132 0.00000 0.09655 0.09702 1.63280 A16 1.88324 0.00608 0.00000 0.04689 0.04516 1.92840 A17 2.38008 -0.00237 0.00000 -0.06011 -0.06000 2.32008 A18 2.01968 -0.00371 0.00000 0.01205 0.01186 2.03153 A19 1.88818 -0.00246 0.00000 -0.02371 -0.02751 1.86067 A20 1.97002 0.00195 0.00000 0.00963 0.00931 1.97933 A21 1.89801 -0.00097 0.00000 -0.03520 -0.03551 1.86249 A22 1.92994 0.00005 0.00000 0.00888 0.00861 1.93855 A23 1.90258 -0.00219 0.00000 -0.01584 -0.01587 1.88671 A24 1.91308 -0.00037 0.00000 0.02389 0.02346 1.93654 A25 1.84580 0.00144 0.00000 0.00746 0.00766 1.85347 A26 1.77856 -0.00174 0.00000 0.02247 0.02269 1.80125 A27 1.64336 0.00106 0.00000 -0.00746 -0.00754 1.63582 A28 1.66220 -0.00036 0.00000 0.02076 0.02090 1.68310 A29 2.06410 0.00037 0.00000 0.00088 0.00118 2.06528 A30 2.03901 0.00019 0.00000 -0.02539 -0.02590 2.01311 A31 2.10210 -0.00015 0.00000 0.01020 0.00976 2.11186 A32 1.76765 -0.00130 0.00000 -0.00243 -0.00218 1.76547 A33 1.63354 0.00105 0.00000 -0.00151 -0.00094 1.63261 A34 1.66811 -0.00060 0.00000 0.01816 0.01764 1.68575 A35 2.06928 0.00019 0.00000 0.01470 0.01469 2.08397 A36 2.03540 0.00012 0.00000 -0.01714 -0.01708 2.01832 A37 2.10668 0.00001 0.00000 -0.00321 -0.00343 2.10325 A38 1.96689 0.00318 0.00000 0.00314 0.00279 1.96968 A39 1.90331 -0.00250 0.00000 -0.01658 -0.01699 1.88632 A40 1.91487 -0.00081 0.00000 0.02509 0.02528 1.94015 A41 1.89633 -0.00121 0.00000 -0.02456 -0.02452 1.87181 A42 1.92980 -0.00038 0.00000 0.00445 0.00402 1.93383 A43 1.84859 0.00157 0.00000 0.00776 0.00790 1.85649 A44 2.06266 -0.00123 0.00000 -0.01176 -0.01194 2.05072 A45 2.10592 0.00071 0.00000 -0.00651 -0.00707 2.09885 A46 2.08569 0.00123 0.00000 0.02949 0.02921 2.11490 A47 2.06188 -0.00114 0.00000 -0.00780 -0.00783 2.05405 A48 2.10743 0.00052 0.00000 -0.00999 -0.01040 2.09703 A49 2.08640 0.00126 0.00000 0.02739 0.02707 2.11347 D1 -0.05503 0.00086 0.00000 -0.07138 -0.07128 -0.12631 D2 1.90711 -0.00232 0.00000 -0.13858 -0.13446 1.77265 D3 -2.78513 0.00116 0.00000 -0.07686 -0.07564 -2.86077 D4 3.05446 0.00141 0.00000 -0.14707 -0.14838 2.90608 D5 -1.26658 -0.00177 0.00000 -0.21428 -0.21156 -1.47814 D6 0.32436 0.00172 0.00000 -0.15255 -0.15274 0.17162 D7 0.07443 -0.00107 0.00000 0.12335 0.12377 0.19820 D8 -3.04139 -0.00152 0.00000 0.18409 0.18556 -2.85583 D9 0.01295 -0.00003 0.00000 -0.00795 -0.00621 0.00674 D10 1.83951 0.00014 0.00000 -0.12605 -0.12546 1.71405 D11 -2.67685 -0.00017 0.00000 -0.00234 -0.00190 -2.67876 D12 -1.82930 0.00074 0.00000 0.09961 0.10035 -1.72895 D13 -0.00273 0.00091 0.00000 -0.01849 -0.01890 -0.02164 D14 1.76409 0.00060 0.00000 0.10521 0.10466 1.86874 D15 2.70120 -0.00005 0.00000 0.00943 0.01060 2.71180 D16 -1.75542 0.00012 0.00000 -0.10866 -0.10866 -1.86408 D17 0.01140 -0.00018 0.00000 0.01504 0.01490 0.02630 D18 -0.89033 0.00265 0.00000 0.09637 0.09485 -0.79548 D19 -2.98588 0.00242 0.00000 0.08198 0.08029 -2.90559 D20 1.17946 0.00233 0.00000 0.08305 0.08149 1.26095 D21 1.07143 -0.00214 0.00000 0.01532 0.01583 1.08726 D22 -1.02412 -0.00237 0.00000 0.00093 0.00127 -1.02285 D23 3.14122 -0.00246 0.00000 0.00200 0.00247 -3.13950 D24 -2.97124 -0.00060 0.00000 0.04313 0.04387 -2.92737 D25 1.21639 -0.00083 0.00000 0.02874 0.02931 1.24570 D26 -0.90146 -0.00092 0.00000 0.02981 0.03051 -0.87094 D27 0.03179 -0.00037 0.00000 0.08317 0.08477 0.11656 D28 -3.08660 -0.00084 0.00000 0.15197 0.15260 -2.93401 D29 -1.90416 0.00165 0.00000 0.12633 0.12449 -1.77967 D30 1.26063 0.00118 0.00000 0.19512 0.19232 1.45295 D31 2.76396 -0.00045 0.00000 0.06745 0.06829 2.83226 D32 -0.35443 -0.00092 0.00000 0.13625 0.13612 -0.21831 D33 -1.06732 0.00028 0.00000 0.02914 0.02920 -1.03811 D34 1.02771 0.00061 0.00000 0.03256 0.03294 1.06065 D35 -3.14158 0.00057 0.00000 0.04469 0.04463 -3.09696 D36 0.86365 0.00017 0.00000 -0.02758 -0.02619 0.83746 D37 2.95868 0.00050 0.00000 -0.02417 -0.02246 2.93622 D38 -1.21062 0.00046 0.00000 -0.01203 -0.01077 -1.22139 D39 2.96003 0.00067 0.00000 0.00753 0.00587 2.96590 D40 -1.22813 0.00101 0.00000 0.01095 0.00960 -1.21853 D41 0.88576 0.00096 0.00000 0.02308 0.02129 0.90705 D42 -0.06645 0.00100 0.00000 -0.12787 -0.12798 -0.19443 D43 3.05738 0.00134 0.00000 -0.18178 -0.18459 2.87279 D44 1.13503 0.00254 0.00000 -0.01315 -0.01305 1.12197 D45 -0.63454 0.00220 0.00000 -0.01790 -0.01801 -0.65255 D46 2.91857 0.00120 0.00000 0.01547 0.01501 2.93358 D47 -3.03457 0.00037 0.00000 -0.05148 -0.05125 -3.08581 D48 1.47905 0.00002 0.00000 -0.05624 -0.05621 1.42284 D49 -1.25103 -0.00097 0.00000 -0.02287 -0.02319 -1.27421 D50 -1.01514 0.00157 0.00000 -0.05796 -0.05785 -1.07299 D51 -2.78471 0.00123 0.00000 -0.06272 -0.06281 -2.84752 D52 0.76840 0.00023 0.00000 -0.02935 -0.02979 0.73861 D53 0.00638 -0.00008 0.00000 0.03056 0.03021 0.03659 D54 2.11371 -0.00127 0.00000 -0.00992 -0.01018 2.10353 D55 -2.15204 -0.00124 0.00000 0.00396 0.00354 -2.14850 D56 -2.10461 0.00140 0.00000 0.07993 0.07978 -2.02483 D57 0.00272 0.00020 0.00000 0.03946 0.03939 0.04211 D58 2.02015 0.00023 0.00000 0.05334 0.05311 2.07326 D59 2.16588 0.00109 0.00000 0.06671 0.06675 2.23262 D60 -2.00998 -0.00010 0.00000 0.02624 0.02636 -1.98362 D61 0.00745 -0.00007 0.00000 0.04012 0.04008 0.04753 D62 -1.17860 -0.00238 0.00000 -0.03136 -0.03153 -1.21013 D63 1.70572 0.00088 0.00000 0.02196 0.02154 1.72726 D64 0.66965 -0.00370 0.00000 -0.00946 -0.00935 0.66029 D65 -2.72923 -0.00043 0.00000 0.04386 0.04372 -2.68551 D66 -2.89882 -0.00257 0.00000 -0.05281 -0.05308 -2.95190 D67 -0.01450 0.00069 0.00000 0.00051 -0.00001 -0.01451 D68 -1.13179 -0.00245 0.00000 -0.02500 -0.02572 -1.15751 D69 3.04008 -0.00051 0.00000 0.01084 0.01021 3.05029 D70 1.01834 -0.00149 0.00000 0.01327 0.01268 1.03101 D71 0.62138 -0.00192 0.00000 -0.02376 -0.02366 0.59772 D72 -1.48994 0.00002 0.00000 0.01208 0.01227 -1.47767 D73 2.77150 -0.00096 0.00000 0.01451 0.01473 2.78624 D74 -2.91496 -0.00108 0.00000 -0.03940 -0.03959 -2.95455 D75 1.25691 0.00086 0.00000 -0.00356 -0.00366 1.25324 D76 -0.76483 -0.00012 0.00000 -0.00113 -0.00120 -0.76603 D77 1.17751 0.00253 0.00000 0.00871 0.00905 1.18656 D78 -1.71327 -0.00054 0.00000 -0.03825 -0.03783 -1.75111 D79 -0.65353 0.00338 0.00000 0.00931 0.00901 -0.64452 D80 2.73887 0.00031 0.00000 -0.03765 -0.03786 2.70100 D81 2.89942 0.00248 0.00000 0.02861 0.02861 2.92804 D82 0.00864 -0.00059 0.00000 -0.01836 -0.01827 -0.00963 D83 -0.00913 0.00027 0.00000 0.00709 0.00681 -0.00232 D84 2.88477 0.00320 0.00000 0.04802 0.04855 2.93332 D85 -2.89650 -0.00288 0.00000 -0.04023 -0.04121 -2.93772 D86 -0.00261 0.00005 0.00000 0.00070 0.00053 -0.00208 Item Value Threshold Converged? Maximum Force 0.027065 0.000450 NO RMS Force 0.003170 0.000300 NO Maximum Displacement 0.384111 0.001800 NO RMS Displacement 0.061937 0.001200 NO Predicted change in Energy=-5.143083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030254 1.186436 -1.115194 2 6 0 1.055391 0.162932 -0.729614 3 6 0 1.070789 0.147438 0.693966 4 6 0 0.048192 1.154614 1.125702 5 8 0 -0.654615 1.634790 0.028419 6 8 0 -0.210987 1.668790 2.205101 7 8 0 -0.246693 1.753545 -2.160590 8 6 0 -1.477790 -1.172301 0.731508 9 6 0 -0.141734 -1.492490 1.318766 10 6 0 -0.158574 -1.522163 -1.363892 11 6 0 -1.482251 -1.161101 -0.777825 12 1 0 -2.185597 -1.978148 1.077798 13 1 0 -1.878215 -0.206063 1.141678 14 1 0 -2.225140 -1.931027 -1.130975 15 1 0 -1.838087 -0.172194 -1.175060 16 6 0 0.655718 -2.445729 0.674861 17 6 0 0.645877 -2.457463 -0.713655 18 1 0 -0.054512 -1.352018 -2.447928 19 1 0 -0.046618 -1.310868 2.401762 20 1 0 1.386328 -3.040348 -1.282446 21 1 0 1.402015 -3.019750 1.243952 22 1 0 1.863838 -0.125743 -1.403364 23 1 0 1.905382 -0.135503 1.339843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499046 0.000000 3 C 2.331371 1.423748 0.000000 4 C 2.241194 2.332399 1.498834 0.000000 5 O 1.406384 2.380148 2.373224 1.388718 0.000000 6 O 3.363811 3.533253 2.498198 1.223378 2.221691 7 O 1.221133 2.504629 3.530415 3.353415 2.229857 8 C 3.353825 3.214768 2.870257 2.810434 3.008606 9 C 3.623587 2.892991 2.133061 2.660922 3.421685 10 C 2.726539 2.171535 2.921246 3.661416 3.485820 11 C 2.812902 2.862694 3.224353 3.365740 3.025230 12 H 4.442274 4.284270 3.907619 3.847896 4.061826 13 H 3.267228 3.499134 3.003670 2.358546 2.474931 14 H 3.847808 3.912498 4.302740 4.447674 4.065193 15 H 2.310878 2.946685 3.472317 3.257603 2.472683 16 C 4.097331 2.989549 2.626245 3.678969 4.334224 17 C 3.717287 2.652250 2.991230 4.097263 4.357579 18 H 2.868295 2.545498 3.658712 4.366301 3.925996 19 H 4.314094 3.632083 2.508349 2.777754 3.831360 20 H 4.442140 3.267437 3.764007 5.018714 5.266947 21 H 5.013910 3.760927 3.231605 4.390004 5.231825 22 H 2.273079 1.091264 2.258838 3.366313 3.389998 23 H 3.360183 2.257034 1.092592 2.271434 3.377478 6 7 8 9 10 6 O 0.000000 7 O 4.366660 0.000000 8 C 3.442102 4.294229 0.000000 9 C 3.283912 4.759589 1.494136 0.000000 10 C 4.787760 3.372352 2.500687 2.682875 0.000000 11 C 4.303748 3.454534 1.509381 2.510478 1.491965 12 H 4.297680 5.307734 1.127075 2.114546 3.206024 13 H 2.724994 4.172158 1.123474 2.168322 3.311671 14 H 5.305177 4.307021 2.145470 3.245632 2.119460 15 H 4.178776 2.685568 2.182894 3.292410 2.163062 16 C 4.474604 5.146653 2.485294 1.399717 2.381714 17 C 5.126336 4.541243 2.872299 2.383745 1.394538 18 H 5.549816 3.124743 3.488099 3.770322 1.102231 19 H 2.990661 5.499610 2.203907 1.102231 3.773238 20 H 6.073746 5.139971 3.968474 3.390744 2.167543 21 H 5.050544 6.090442 3.459616 2.172850 3.388075 22 H 4.532799 2.925655 4.101151 3.646959 2.457987 23 H 2.912587 4.522495 3.590386 2.456123 3.673271 11 12 13 14 15 11 C 0.000000 12 H 2.146066 0.000000 13 H 2.180224 1.799681 0.000000 14 H 1.126670 2.209630 2.874163 0.000000 15 H 1.123544 2.908196 2.317333 1.801456 0.000000 16 C 2.886429 2.907586 3.413918 3.438794 3.848406 17 C 2.492709 3.384714 3.857733 2.948563 3.406674 18 H 2.205478 4.167050 4.186213 2.604082 2.488638 19 H 3.491882 2.602571 2.482570 4.196521 4.159278 20 H 3.466259 4.411085 4.956490 3.781036 4.316792 21 H 3.982605 3.739451 4.322870 4.470106 4.945549 22 H 3.558030 5.097597 4.526218 4.478056 3.709250 23 H 4.124612 4.494454 3.789440 5.137125 4.509949 16 17 18 19 20 16 C 0.000000 17 C 1.388601 0.000000 18 H 3.384146 2.172615 0.000000 19 H 2.182515 3.391173 4.849871 0.000000 20 H 2.172192 1.100702 2.506955 4.314838 0.000000 21 H 1.100147 2.172588 4.304971 2.521773 2.526531 22 H 3.340794 2.719567 2.504982 4.419654 2.955936 23 H 2.709429 3.345849 4.434896 2.513853 3.947650 21 22 23 21 H 0.000000 22 H 3.949283 0.000000 23 H 2.929412 2.743538 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 -1.357211 -1.124366 -0.224897 2 6 0 -0.278036 -0.713033 -1.180577 3 6 0 -0.280403 0.710711 -1.177926 4 6 0 -1.353906 1.116798 -0.213981 5 8 0 -1.861699 0.004743 0.444819 6 8 0 -1.897176 2.186325 0.026068 7 8 0 -1.926377 -2.180183 0.004163 8 6 0 0.880208 0.732091 1.447126 9 6 0 1.273827 1.340303 0.140381 10 6 0 1.337788 -1.341775 0.126848 11 6 0 0.888662 -0.777198 1.432795 12 1 0 1.636571 1.079299 2.207165 13 1 0 -0.114058 1.125073 1.792371 14 1 0 1.616249 -1.130214 2.217258 15 1 0 -0.114851 -1.191206 1.722469 16 6 0 2.282511 0.718534 -0.604714 17 6 0 2.311931 -0.669742 -0.610819 18 1 0 1.188645 -2.426425 -0.000451 19 1 0 1.084103 2.422084 0.047286 20 1 0 2.946508 -1.221739 -1.320858 21 1 0 2.893594 1.304202 -1.307491 22 1 0 0.068456 -1.372760 -1.977798 23 1 0 0.044564 1.370663 -1.985773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2282216 0.9131755 0.7054315 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.9788053702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.006226 0.010599 -0.002773 Ang= -1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.438888268019E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9991 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 0.015287879 0.000704136 -0.011515105 2 6 -0.014767329 0.000526797 0.010277154 3 6 -0.013167094 -0.000419532 -0.011211997 4 6 0.017782522 -0.000280233 0.021704336 5 8 -0.001899891 0.007634082 -0.009149673 6 8 -0.003100513 -0.003570036 0.000573689 7 8 -0.003683238 -0.003522274 -0.001125773 8 6 -0.000235709 -0.001682423 0.009210478 9 6 -0.001170959 0.000223525 0.002739225 10 6 -0.001794381 0.004488321 -0.005546489 11 6 0.001158391 -0.002507214 -0.007896137 12 1 -0.000394178 0.000209834 0.002078265 13 1 0.000084537 -0.000186088 -0.000252436 14 1 -0.000263813 0.000306986 -0.002321728 15 1 -0.001028301 -0.000774723 0.000255719 16 6 0.004122652 0.000631861 0.005507687 17 6 0.005516907 -0.001324994 -0.003526797 18 1 0.000047263 -0.000503235 -0.000338703 19 1 0.000551099 -0.001046915 0.000462749 20 1 -0.000926654 -0.001111693 0.001002377 21 1 -0.000857469 -0.001088871 -0.000759898 22 1 -0.000368608 0.001946220 0.001375825 23 1 -0.000893112 0.001346467 -0.001542770 ------------------------------------------------------------------- Cartesian Forces: Max 0.021704336 RMS 0.005793985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014786651 RMS 0.002621163 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06783 -0.00239 0.00174 0.00366 0.00543 Eigenvalues --- 0.00837 0.01058 0.01223 0.01555 0.01624 Eigenvalues --- 0.01837 0.02196 0.02234 0.02384 0.02557 Eigenvalues --- 0.02730 0.03046 0.03346 0.03508 0.03908 Eigenvalues --- 0.04024 0.04163 0.04502 0.04665 0.04859 Eigenvalues --- 0.06708 0.06966 0.07298 0.07425 0.08220 Eigenvalues --- 0.08934 0.09264 0.09805 0.10442 0.11623 Eigenvalues --- 0.12524 0.12954 0.14661 0.15341 0.24000 Eigenvalues --- 0.25569 0.25862 0.26634 0.28557 0.31701 Eigenvalues --- 0.32041 0.32201 0.33262 0.34562 0.36066 Eigenvalues --- 0.36610 0.37336 0.38125 0.38533 0.39162 Eigenvalues --- 0.40344 0.40675 0.42171 0.44928 0.59718 Eigenvalues --- 0.77223 1.06387 1.08063 Eigenvectors required to have negative eigenvalues: R8 R5 R16 D11 D15 1 0.50872 0.47750 -0.18408 -0.16141 0.15962 D31 D3 R23 D79 D64 1 0.15084 -0.14805 0.14733 0.14465 -0.14408 RFO step: Lambda0=3.646577651D-06 Lambda=-1.00158871D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04921365 RMS(Int)= 0.00892678 Iteration 2 RMS(Cart)= 0.00821389 RMS(Int)= 0.00083642 Iteration 3 RMS(Cart)= 0.00017178 RMS(Int)= 0.00082160 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00082160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83279 -0.00705 0.00000 -0.01672 -0.01656 2.81623 R2 2.65768 0.00464 0.00000 0.00053 0.00030 2.65798 R3 2.30761 0.00016 0.00000 -0.00050 -0.00050 2.30711 R4 2.69049 -0.00106 0.00000 -0.01977 -0.01922 2.67128 R5 4.10361 0.00084 0.00000 -0.00911 -0.00887 4.09474 R6 2.06219 -0.00164 0.00000 0.00146 0.00146 2.06365 R7 2.83239 -0.00487 0.00000 -0.01504 -0.01500 2.81738 R8 4.03090 0.00195 0.00000 0.07025 0.07013 4.10103 R9 2.06470 -0.00194 0.00000 -0.00093 -0.00093 2.06377 R10 2.62430 0.01479 0.00000 0.03549 0.03518 2.65948 R11 2.31185 -0.00034 0.00000 -0.00479 -0.00479 2.30706 R12 2.82351 0.00057 0.00000 -0.00570 -0.00590 2.81761 R13 2.85232 0.01248 0.00000 0.03925 0.03891 2.89123 R14 2.12986 0.00074 0.00000 -0.00210 -0.00210 2.12776 R15 2.12306 -0.00028 0.00000 0.00096 0.00096 2.12402 R16 2.64508 0.00114 0.00000 -0.00855 -0.00845 2.63663 R17 2.08291 0.00033 0.00000 -0.00021 -0.00021 2.08270 R18 2.81941 0.00052 0.00000 -0.00169 -0.00176 2.81765 R19 2.63529 0.00431 0.00000 -0.00129 -0.00127 2.63402 R20 2.08291 0.00026 0.00000 -0.00067 -0.00067 2.08225 R21 2.12910 0.00069 0.00000 -0.00056 -0.00056 2.12854 R22 2.12319 -0.00045 0.00000 0.00063 0.00063 2.12382 R23 2.62408 0.00255 0.00000 0.00794 0.00806 2.63214 R24 2.07898 -0.00041 0.00000 -0.00073 -0.00073 2.07824 R25 2.08003 -0.00055 0.00000 -0.00205 -0.00205 2.07797 A1 1.91934 -0.00333 0.00000 -0.00362 -0.00843 1.91091 A2 2.33558 0.00206 0.00000 0.01312 0.01347 2.34905 A3 2.02377 0.00132 0.00000 -0.00090 -0.00055 2.02321 A4 1.84628 0.00467 0.00000 0.01976 0.01794 1.86422 A5 1.64325 0.00303 0.00000 0.02820 0.02856 1.67182 A6 2.12755 -0.00449 0.00000 -0.01856 -0.01814 2.10941 A7 1.86466 0.00078 0.00000 0.01274 0.01250 1.87716 A8 2.22237 -0.00082 0.00000 -0.01768 -0.01718 2.20519 A9 1.59934 -0.00224 0.00000 -0.00167 -0.00169 1.59765 A10 1.84764 0.00362 0.00000 0.01401 0.01232 1.85997 A11 1.87035 0.00124 0.00000 0.00057 -0.00003 1.87033 A12 2.21699 -0.00061 0.00000 -0.00913 -0.00892 2.20807 A13 1.61523 0.00381 0.00000 0.05958 0.05965 1.67489 A14 2.12339 -0.00386 0.00000 -0.01501 -0.01383 2.10956 A15 1.63280 -0.00281 0.00000 -0.02912 -0.02921 1.60359 A16 1.92840 -0.00654 0.00000 -0.01098 -0.01574 1.91266 A17 2.32008 0.00339 0.00000 0.02780 0.02850 2.34858 A18 2.03153 0.00317 0.00000 -0.01030 -0.00959 2.02194 A19 1.86067 0.00172 0.00000 0.02205 0.01620 1.87686 A20 1.97933 -0.00113 0.00000 -0.00632 -0.00698 1.97235 A21 1.86249 -0.00075 0.00000 0.01674 0.01677 1.87926 A22 1.93855 0.00080 0.00000 -0.00901 -0.00882 1.92973 A23 1.88671 0.00187 0.00000 0.01143 0.01192 1.89863 A24 1.93654 -0.00020 0.00000 -0.00788 -0.00818 1.92836 A25 1.85347 -0.00053 0.00000 -0.00296 -0.00296 1.85051 A26 1.80125 0.00099 0.00000 -0.04741 -0.04708 1.75417 A27 1.63582 -0.00154 0.00000 -0.01059 -0.01047 1.62535 A28 1.68310 0.00077 0.00000 0.00311 0.00332 1.68641 A29 2.06528 0.00064 0.00000 0.01990 0.01918 2.08446 A30 2.01311 0.00091 0.00000 0.01232 0.01177 2.02489 A31 2.11186 -0.00168 0.00000 -0.00811 -0.00847 2.10339 A32 1.76547 0.00154 0.00000 -0.00066 -0.00067 1.76480 A33 1.63261 -0.00160 0.00000 -0.01089 -0.01077 1.62184 A34 1.68575 0.00039 0.00000 -0.00765 -0.00765 1.67810 A35 2.08397 -0.00040 0.00000 -0.00640 -0.00665 2.07731 A36 2.01832 0.00125 0.00000 0.00920 0.00915 2.02747 A37 2.10325 -0.00100 0.00000 0.00526 0.00532 2.10856 A38 1.96968 -0.00092 0.00000 0.01174 0.01127 1.98094 A39 1.88632 0.00181 0.00000 0.01017 0.01029 1.89661 A40 1.94015 -0.00028 0.00000 -0.01519 -0.01508 1.92507 A41 1.87181 -0.00055 0.00000 0.00051 0.00060 1.87241 A42 1.93383 0.00080 0.00000 -0.00285 -0.00279 1.93103 A43 1.85649 -0.00083 0.00000 -0.00430 -0.00433 1.85216 A44 2.05072 0.00057 0.00000 0.01317 0.01299 2.06371 A45 2.09885 0.00073 0.00000 0.00197 0.00193 2.10077 A46 2.11490 -0.00127 0.00000 -0.01244 -0.01230 2.10260 A47 2.05405 0.00049 0.00000 0.00568 0.00543 2.05948 A48 2.09703 0.00086 0.00000 0.00530 0.00546 2.10249 A49 2.11347 -0.00133 0.00000 -0.00834 -0.00830 2.10518 D1 -0.12631 0.00056 0.00000 0.11169 0.11200 -0.01431 D2 1.77265 0.00317 0.00000 0.13764 0.13852 1.91118 D3 -2.86077 0.00188 0.00000 0.15116 0.15169 -2.70907 D4 2.90608 0.00117 0.00000 0.21554 0.21552 3.12159 D5 -1.47814 0.00377 0.00000 0.24149 0.24204 -1.23610 D6 0.17162 0.00249 0.00000 0.25501 0.25521 0.42683 D7 0.19820 -0.00081 0.00000 -0.18023 -0.18055 0.01764 D8 -2.85583 -0.00141 0.00000 -0.26454 -0.26362 -3.11945 D9 0.00674 -0.00042 0.00000 -0.00208 -0.00154 0.00520 D10 1.71405 0.00545 0.00000 0.06839 0.06875 1.78280 D11 -2.67876 0.00234 0.00000 0.02352 0.02393 -2.65483 D12 -1.72895 -0.00566 0.00000 -0.04432 -0.04421 -1.77316 D13 -0.02164 0.00020 0.00000 0.02615 0.02608 0.00444 D14 1.86874 -0.00290 0.00000 -0.01872 -0.01874 1.85000 D15 2.71180 -0.00286 0.00000 -0.04388 -0.04361 2.66819 D16 -1.86408 0.00300 0.00000 0.02659 0.02668 -1.83740 D17 0.02630 -0.00010 0.00000 -0.01828 -0.01814 0.00816 D18 -0.79548 -0.00617 0.00000 -0.05957 -0.05892 -0.85439 D19 -2.90559 -0.00562 0.00000 -0.04990 -0.04908 -2.95467 D20 1.26095 -0.00438 0.00000 -0.05227 -0.05168 1.20927 D21 1.08726 -0.00005 0.00000 -0.02679 -0.02716 1.06011 D22 -1.02285 0.00049 0.00000 -0.01712 -0.01732 -1.04018 D23 -3.13950 0.00173 0.00000 -0.01950 -0.01992 3.12377 D24 -2.92737 -0.00166 0.00000 -0.04297 -0.04290 -2.97027 D25 1.24570 -0.00111 0.00000 -0.03330 -0.03307 1.21263 D26 -0.87094 0.00013 0.00000 -0.03567 -0.03566 -0.90660 D27 0.11656 -0.00039 0.00000 -0.11162 -0.11111 0.00545 D28 -2.93401 -0.00072 0.00000 -0.20395 -0.20404 -3.13805 D29 -1.77967 -0.00341 0.00000 -0.13298 -0.13324 -1.91291 D30 1.45295 -0.00375 0.00000 -0.22531 -0.22617 1.22678 D31 2.83226 -0.00207 0.00000 -0.13422 -0.13380 2.69846 D32 -0.21831 -0.00240 0.00000 -0.22654 -0.22673 -0.44504 D33 -1.03811 -0.00034 0.00000 -0.04009 -0.03993 -1.07805 D34 1.06065 0.00006 0.00000 -0.03256 -0.03199 1.02866 D35 -3.09696 -0.00180 0.00000 -0.04218 -0.04192 -3.13888 D36 0.83746 0.00496 0.00000 -0.00509 -0.00593 0.83153 D37 2.93622 0.00536 0.00000 0.00244 0.00201 2.93823 D38 -1.22139 0.00350 0.00000 -0.00718 -0.00792 -1.22931 D39 2.96590 0.00120 0.00000 -0.01683 -0.01723 2.94867 D40 -1.21853 0.00160 0.00000 -0.00930 -0.00928 -1.22781 D41 0.90705 -0.00026 0.00000 -0.01892 -0.01922 0.88783 D42 -0.19443 0.00077 0.00000 0.17972 0.18006 -0.01437 D43 2.87279 0.00116 0.00000 0.25739 0.25594 3.12873 D44 1.12197 -0.00147 0.00000 0.04184 0.04115 1.16313 D45 -0.65255 -0.00045 0.00000 0.07585 0.07577 -0.57678 D46 2.93358 0.00028 0.00000 0.02402 0.02327 2.95685 D47 -3.08581 -0.00032 0.00000 0.06334 0.06297 -3.02284 D48 1.42284 0.00070 0.00000 0.09735 0.09760 1.52044 D49 -1.27421 0.00144 0.00000 0.04551 0.04509 -1.22912 D50 -1.07299 -0.00096 0.00000 0.06471 0.06436 -1.00863 D51 -2.84752 0.00005 0.00000 0.09872 0.09898 -2.74853 D52 0.73861 0.00079 0.00000 0.04688 0.04648 0.78509 D53 0.03659 -0.00035 0.00000 -0.06022 -0.06045 -0.02386 D54 2.10353 -0.00039 0.00000 -0.04588 -0.04586 2.05767 D55 -2.14850 -0.00048 0.00000 -0.05349 -0.05345 -2.20195 D56 -2.02483 0.00003 0.00000 -0.08486 -0.08513 -2.10996 D57 0.04211 -0.00002 0.00000 -0.07053 -0.07054 -0.02843 D58 2.07326 -0.00011 0.00000 -0.07814 -0.07813 1.99513 D59 2.23262 -0.00032 0.00000 -0.08366 -0.08398 2.14865 D60 -1.98362 -0.00036 0.00000 -0.06932 -0.06939 -2.05301 D61 0.04753 -0.00045 0.00000 -0.07693 -0.07697 -0.02945 D62 -1.21013 0.00058 0.00000 0.01872 0.01843 -1.19169 D63 1.72726 0.00059 0.00000 0.03182 0.03174 1.75900 D64 0.66029 0.00097 0.00000 -0.03779 -0.03832 0.62197 D65 -2.68551 0.00098 0.00000 -0.02470 -0.02502 -2.71052 D66 -2.95190 0.00092 0.00000 0.02301 0.02234 -2.92956 D67 -0.01451 0.00093 0.00000 0.03610 0.03565 0.02113 D68 -1.15751 0.00142 0.00000 0.02986 0.02998 -1.12753 D69 3.05029 0.00009 0.00000 0.01008 0.01005 3.06034 D70 1.03101 0.00098 0.00000 0.01643 0.01633 1.04735 D71 0.59772 0.00033 0.00000 0.01456 0.01482 0.61253 D72 -1.47767 -0.00100 0.00000 -0.00521 -0.00511 -1.48278 D73 2.78624 -0.00011 0.00000 0.00113 0.00117 2.78741 D74 -2.95455 -0.00025 0.00000 0.03615 0.03633 -2.91823 D75 1.25324 -0.00158 0.00000 0.01637 0.01640 1.26964 D76 -0.76603 -0.00070 0.00000 0.02272 0.02268 -0.74335 D77 1.18656 -0.00021 0.00000 0.01153 0.01179 1.19835 D78 -1.75111 -0.00017 0.00000 -0.00173 -0.00185 -1.75295 D79 -0.64452 -0.00096 0.00000 0.02020 0.02032 -0.62419 D80 2.70100 -0.00092 0.00000 0.00694 0.00669 2.70769 D81 2.92804 -0.00089 0.00000 -0.00320 -0.00293 2.92510 D82 -0.00963 -0.00084 0.00000 -0.01645 -0.01657 -0.02620 D83 -0.00232 0.00020 0.00000 -0.00218 -0.00269 -0.00501 D84 2.93332 0.00042 0.00000 0.01290 0.01266 2.94598 D85 -2.93772 -0.00006 0.00000 -0.01722 -0.01778 -2.95549 D86 -0.00208 0.00016 0.00000 -0.00214 -0.00242 -0.00450 Item Value Threshold Converged? Maximum Force 0.014787 0.000450 NO RMS Force 0.002621 0.000300 NO Maximum Displacement 0.324192 0.001800 NO RMS Displacement 0.051910 0.001200 NO Predicted change in Energy=-7.023426D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066650 1.213591 -1.138542 2 6 0 1.036355 0.164111 -0.715211 3 6 0 1.039986 0.157078 0.698346 4 6 0 0.065405 1.199006 1.131178 5 8 0 -0.509694 1.806345 -0.000634 6 8 0 -0.320847 1.614443 2.212232 7 8 0 -0.309724 1.648540 -2.215430 8 6 0 -1.475702 -1.177395 0.756126 9 6 0 -0.150381 -1.542775 1.333311 10 6 0 -0.160465 -1.517788 -1.374024 11 6 0 -1.483375 -1.181857 -0.773821 12 1 0 -2.228146 -1.929599 1.124649 13 1 0 -1.815856 -0.180492 1.148317 14 1 0 -2.218500 -1.958119 -1.128404 15 1 0 -1.857046 -0.196627 -1.164705 16 6 0 0.660686 -2.458527 0.662288 17 6 0 0.658405 -2.444175 -0.730503 18 1 0 -0.053141 -1.323430 -2.453302 19 1 0 -0.034162 -1.381541 2.417362 20 1 0 1.408889 -3.013603 -1.297673 21 1 0 1.411640 -3.043800 1.212736 22 1 0 1.862169 -0.130815 -1.366048 23 1 0 1.869827 -0.136936 1.344565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490284 0.000000 3 C 2.331900 1.413579 0.000000 4 C 2.269767 2.328713 1.490894 0.000000 5 O 1.406544 2.365971 2.368578 1.407337 0.000000 6 O 3.396841 3.537709 2.503524 1.220843 2.229185 7 O 1.220871 2.503222 3.540659 3.397439 2.229397 8 C 3.418396 3.205448 2.848305 2.857089 3.226230 9 C 3.708735 2.918603 2.170174 2.757678 3.622861 10 C 2.750902 2.166841 2.922495 3.702435 3.613589 11 C 2.876416 2.857290 3.213623 3.419978 3.236545 12 H 4.501974 4.292514 3.900852 3.879252 4.263405 13 H 3.273686 3.424411 2.910715 2.332906 2.640771 14 H 3.909189 3.907515 4.292878 4.504373 4.285216 15 H 2.385373 2.950245 3.462493 3.303739 2.679985 16 C 4.132834 2.986111 2.643210 3.735206 4.471955 17 C 3.727723 2.635571 2.992278 4.134038 4.468118 18 H 2.859968 2.533918 3.649618 4.384659 4.002439 19 H 4.403331 3.653500 2.544830 2.885032 4.029324 20 H 4.438028 3.252062 3.764757 5.044833 5.347445 21 H 5.046076 3.761451 3.263180 4.452012 5.356090 22 H 2.254568 1.092034 2.240667 3.351555 3.353010 23 H 3.352789 2.242316 1.092099 2.255264 3.353807 6 7 8 9 10 6 O 0.000000 7 O 4.427808 0.000000 8 C 3.353848 4.263281 0.000000 9 C 3.281705 4.775296 1.491014 0.000000 10 C 4.764224 3.279616 2.526510 2.707469 0.000000 11 C 4.252914 3.386273 1.529973 2.519354 1.491035 12 H 4.169036 5.257334 1.125963 2.123742 3.269290 13 H 2.566858 4.114436 1.123981 2.159594 3.300134 14 H 5.246345 4.222919 2.170883 3.241862 2.118898 15 H 4.128388 2.627332 2.190187 3.311330 2.160479 16 C 4.467082 5.107931 2.492841 1.395243 2.388691 17 C 5.107936 4.460112 2.892959 2.392903 1.393865 18 H 5.519962 2.992495 3.513607 3.794207 1.101878 19 H 3.016652 5.542571 2.208940 1.102120 3.795935 20 H 6.060547 5.052869 3.988812 3.393632 2.169369 21 H 5.069491 6.060815 3.468242 2.169682 3.389919 22 H 4.540438 2.933373 4.091495 3.651099 2.452510 23 H 2.935853 4.540037 3.552658 2.461249 3.663272 11 12 13 14 15 11 C 0.000000 12 H 2.172094 0.000000 13 H 2.192690 1.797198 0.000000 14 H 1.126375 2.253254 2.916425 0.000000 15 H 1.123876 2.895177 2.313445 1.798561 0.000000 16 C 2.879113 2.973027 3.399842 3.427345 3.846176 17 C 2.486473 3.469662 3.843981 2.944683 3.401102 18 H 2.210491 4.230818 4.169548 2.616671 2.486814 19 H 3.510518 2.604810 2.495481 4.204310 4.190242 20 H 3.463367 4.502303 4.940482 3.781620 4.315016 21 H 3.974211 3.807524 4.315021 4.453937 4.943979 22 H 3.556415 5.115650 4.455599 4.477429 3.725242 23 H 4.101632 4.478324 3.691161 5.113384 4.493282 16 17 18 19 20 16 C 0.000000 17 C 1.392867 0.000000 18 H 3.391887 2.174949 0.000000 19 H 2.173245 3.393802 4.871048 0.000000 20 H 2.170107 1.099617 2.515888 4.306682 0.000000 21 H 1.099759 2.168661 4.306401 2.510890 2.510592 22 H 3.312997 2.684138 2.504568 4.413001 2.919006 23 H 2.705052 3.331186 4.419204 2.514978 3.933077 21 22 23 21 H 0.000000 22 H 3.916450 0.000000 23 H 2.945704 2.710630 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 -1.388772 -1.135608 -0.247195 2 6 0 -0.283566 -0.709811 -1.151718 3 6 0 -0.284175 0.703739 -1.160664 4 6 0 -1.386903 1.134148 -0.254294 5 8 0 -2.022427 0.000982 0.286669 6 8 0 -1.831484 2.214205 0.101065 7 8 0 -1.840227 -2.213591 0.105886 8 6 0 0.891441 0.778616 1.432628 9 6 0 1.335063 1.352974 0.130156 10 6 0 1.324541 -1.354404 0.149700 11 6 0 0.903918 -0.751240 1.446795 12 1 0 1.593495 1.154291 2.228732 13 1 0 -0.126794 1.166284 1.708751 14 1 0 1.635075 -1.098579 2.230049 15 1 0 -0.100394 -1.146436 1.760284 16 6 0 2.303046 0.684258 -0.619864 17 6 0 2.296318 -0.708575 -0.612804 18 1 0 1.143209 -2.435183 0.034935 19 1 0 1.175324 2.435632 -0.000245 20 1 0 2.914316 -1.275223 -1.324243 21 1 0 2.930679 1.235292 -1.335342 22 1 0 0.065597 -1.361995 -1.955011 23 1 0 0.057122 1.348560 -1.973316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2164612 0.9079391 0.6941293 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.5210743626 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006347 0.000225 0.001841 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.494267129102E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9990 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 0.003752576 0.000697344 -0.003660003 2 6 -0.003866022 0.000866323 0.003634696 3 6 -0.005193741 0.001281717 -0.004209362 4 6 0.003992041 0.000889258 0.003908776 5 8 0.000726813 -0.000476987 0.000336740 6 8 0.000196266 0.000495717 0.001412886 7 8 -0.000084322 0.000041548 -0.001215226 8 6 0.001114238 -0.000940839 -0.004877744 9 6 -0.000801427 -0.000098061 0.000190246 10 6 -0.001764120 0.001180159 -0.000074867 11 6 -0.000620154 -0.000036312 0.003887869 12 1 0.000535602 -0.000195550 0.000210015 13 1 -0.000617210 -0.000688172 -0.000823696 14 1 0.000304942 0.000032234 -0.000272710 15 1 0.000229478 -0.000199770 0.000710553 16 6 0.002013769 0.000491279 0.003955241 17 6 0.002609890 -0.000128683 -0.002882107 18 1 -0.000643684 -0.000701614 -0.000378967 19 1 -0.000391344 -0.000297613 0.000181003 20 1 -0.000165287 -0.000812197 0.000267119 21 1 -0.000208296 -0.000679571 -0.000151661 22 1 -0.000373633 -0.000183521 0.000340987 23 1 -0.000746376 -0.000536688 -0.000489787 ------------------------------------------------------------------- Cartesian Forces: Max 0.005193741 RMS 0.001818572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003412092 RMS 0.000972264 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06731 -0.00024 0.00362 0.00545 0.00725 Eigenvalues --- 0.00851 0.01055 0.01224 0.01491 0.01581 Eigenvalues --- 0.01839 0.02109 0.02224 0.02385 0.02720 Eigenvalues --- 0.02848 0.03132 0.03375 0.03540 0.03941 Eigenvalues --- 0.04172 0.04442 0.04629 0.04750 0.04899 Eigenvalues --- 0.06759 0.07015 0.07323 0.07473 0.08219 Eigenvalues --- 0.09033 0.09275 0.09881 0.10812 0.11698 Eigenvalues --- 0.12654 0.13262 0.14627 0.15434 0.24263 Eigenvalues --- 0.25866 0.26107 0.26780 0.28566 0.31760 Eigenvalues --- 0.32045 0.32275 0.33246 0.34422 0.36067 Eigenvalues --- 0.36616 0.37288 0.38136 0.38591 0.39174 Eigenvalues --- 0.40353 0.40747 0.42216 0.44970 0.59844 Eigenvalues --- 0.77626 1.06448 1.08114 Eigenvectors required to have negative eigenvalues: R8 R5 R16 D11 D15 1 -0.50676 -0.47527 0.18483 0.16727 -0.16663 D3 D31 R23 D64 D79 1 0.15018 -0.14958 -0.14479 0.14366 -0.14261 RFO step: Lambda0=8.619233577D-09 Lambda=-2.23561629D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09140945 RMS(Int)= 0.00860760 Iteration 2 RMS(Cart)= 0.00829507 RMS(Int)= 0.00120550 Iteration 3 RMS(Cart)= 0.00009181 RMS(Int)= 0.00120210 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00120210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81623 -0.00136 0.00000 0.00457 0.00515 2.82138 R2 2.65798 0.00159 0.00000 -0.00083 -0.00091 2.65708 R3 2.30711 0.00111 0.00000 0.00098 0.00098 2.30809 R4 2.67128 -0.00038 0.00000 -0.01378 -0.01240 2.65888 R5 4.09474 0.00098 0.00000 -0.08574 -0.08540 4.00934 R6 2.06365 -0.00044 0.00000 0.00309 0.00309 2.06674 R7 2.81738 -0.00130 0.00000 -0.00579 -0.00611 2.81127 R8 4.10103 0.00105 0.00000 0.09243 0.09265 4.19368 R9 2.06377 -0.00071 0.00000 -0.00096 -0.00096 2.06280 R10 2.65948 0.00113 0.00000 -0.00548 -0.00613 2.65335 R11 2.30706 0.00136 0.00000 0.00338 0.00338 2.31044 R12 2.81761 0.00005 0.00000 -0.00670 -0.00735 2.81026 R13 2.89123 -0.00341 0.00000 -0.06038 -0.06105 2.83018 R14 2.12776 -0.00016 0.00000 0.00247 0.00247 2.13023 R15 2.12402 -0.00071 0.00000 -0.00162 -0.00162 2.12240 R16 2.63663 -0.00016 0.00000 -0.00103 -0.00163 2.63500 R17 2.08270 0.00009 0.00000 0.00119 0.00119 2.08390 R18 2.81765 -0.00020 0.00000 -0.00302 -0.00300 2.81464 R19 2.63402 0.00155 0.00000 0.00980 0.01019 2.64422 R20 2.08225 0.00018 0.00000 -0.00086 -0.00086 2.08139 R21 2.12854 -0.00014 0.00000 0.00571 0.00571 2.13426 R22 2.12382 -0.00050 0.00000 -0.00177 -0.00177 2.12205 R23 2.63214 0.00127 0.00000 0.01859 0.01837 2.65051 R24 2.07824 0.00014 0.00000 0.00118 0.00118 2.07943 R25 2.07797 0.00017 0.00000 -0.00138 -0.00138 2.07659 A1 1.91091 -0.00148 0.00000 -0.01833 -0.01759 1.89331 A2 2.34905 0.00017 0.00000 0.00236 0.00190 2.35096 A3 2.02321 0.00131 0.00000 0.01588 0.01542 2.03863 A4 1.86422 0.00078 0.00000 0.00983 0.00792 1.87214 A5 1.67182 0.00218 0.00000 0.07731 0.07632 1.74814 A6 2.10941 -0.00153 0.00000 -0.02736 -0.02692 2.08249 A7 1.87716 -0.00010 0.00000 0.02867 0.02693 1.90409 A8 2.20519 0.00037 0.00000 -0.00777 -0.00773 2.19747 A9 1.59765 -0.00119 0.00000 -0.04449 -0.04324 1.55441 A10 1.85997 0.00113 0.00000 0.00157 0.00195 1.86192 A11 1.87033 -0.00018 0.00000 -0.02676 -0.02802 1.84230 A12 2.20807 0.00029 0.00000 -0.00129 -0.00174 2.20632 A13 1.67489 0.00261 0.00000 0.08488 0.08535 1.76024 A14 2.10956 -0.00185 0.00000 -0.01233 -0.01251 2.09705 A15 1.60359 -0.00137 0.00000 -0.02396 -0.02376 1.57983 A16 1.91266 -0.00160 0.00000 -0.00741 -0.00827 1.90439 A17 2.34858 0.00028 0.00000 -0.00381 -0.00383 2.34475 A18 2.02194 0.00133 0.00000 0.01129 0.01124 2.03318 A19 1.87686 0.00116 0.00000 0.01362 0.01308 1.88994 A20 1.97235 0.00106 0.00000 -0.01121 -0.01756 1.95478 A21 1.87926 -0.00080 0.00000 0.00425 0.00606 1.88532 A22 1.92973 0.00045 0.00000 -0.00067 0.00146 1.93119 A23 1.89863 0.00017 0.00000 -0.00213 0.00061 1.89924 A24 1.92836 -0.00107 0.00000 0.01409 0.01516 1.94352 A25 1.85051 0.00014 0.00000 -0.00423 -0.00523 1.84528 A26 1.75417 0.00049 0.00000 -0.04824 -0.04864 1.70553 A27 1.62535 -0.00025 0.00000 -0.03037 -0.02864 1.59671 A28 1.68641 0.00006 0.00000 0.05820 0.05847 1.74489 A29 2.08446 -0.00004 0.00000 0.03942 0.03653 2.12099 A30 2.02489 0.00080 0.00000 -0.01575 -0.01375 2.01114 A31 2.10339 -0.00090 0.00000 -0.01549 -0.01486 2.08854 A32 1.76480 0.00084 0.00000 0.03703 0.03521 1.80001 A33 1.62184 -0.00061 0.00000 0.01043 0.01192 1.63375 A34 1.67810 0.00017 0.00000 0.00186 0.00220 1.68030 A35 2.07731 0.00008 0.00000 -0.03516 -0.03606 2.04125 A36 2.02747 0.00046 0.00000 0.00609 0.00649 2.03396 A37 2.10856 -0.00071 0.00000 0.00988 0.00920 2.11776 A38 1.98094 -0.00005 0.00000 0.03144 0.02448 2.00543 A39 1.89661 0.00032 0.00000 0.00044 0.00344 1.90005 A40 1.92507 -0.00039 0.00000 -0.00781 -0.00676 1.91831 A41 1.87241 -0.00046 0.00000 -0.03851 -0.03649 1.83592 A42 1.93103 0.00049 0.00000 0.00921 0.01134 1.94238 A43 1.85216 0.00011 0.00000 0.00227 0.00126 1.85342 A44 2.06371 -0.00063 0.00000 0.00475 0.00301 2.06672 A45 2.10077 0.00069 0.00000 0.00489 0.00556 2.10633 A46 2.10260 0.00003 0.00000 -0.00389 -0.00321 2.09940 A47 2.05948 -0.00056 0.00000 -0.01681 -0.01757 2.04192 A48 2.10249 0.00083 0.00000 0.01115 0.01123 2.11372 A49 2.10518 -0.00019 0.00000 0.01059 0.01101 2.11619 D1 -0.01431 0.00007 0.00000 -0.00013 0.00000 -0.01431 D2 1.91118 0.00093 0.00000 0.06045 0.06093 1.97211 D3 -2.70907 0.00062 0.00000 0.05098 0.05044 -2.65863 D4 3.12159 -0.00031 0.00000 -0.02166 -0.02151 3.10009 D5 -1.23610 0.00054 0.00000 0.03892 0.03942 -1.19668 D6 0.42683 0.00023 0.00000 0.02945 0.02893 0.45576 D7 0.01764 0.00016 0.00000 0.03851 0.03857 0.05622 D8 -3.11945 0.00047 0.00000 0.05558 0.05573 -3.06372 D9 0.00520 -0.00024 0.00000 -0.03583 -0.03595 -0.03075 D10 1.78280 0.00301 0.00000 0.04908 0.04884 1.83164 D11 -2.65483 0.00116 0.00000 -0.00691 -0.00719 -2.66202 D12 -1.77316 -0.00294 0.00000 -0.13651 -0.13633 -1.90949 D13 0.00444 0.00031 0.00000 -0.05160 -0.05155 -0.04710 D14 1.85000 -0.00154 0.00000 -0.10760 -0.10758 1.74242 D15 2.66819 -0.00145 0.00000 -0.09668 -0.09660 2.57159 D16 -1.83740 0.00180 0.00000 -0.01177 -0.01181 -1.84921 D17 0.00816 -0.00005 0.00000 -0.06777 -0.06785 -0.05969 D18 -0.85439 -0.00239 0.00000 -0.04227 -0.04385 -0.89825 D19 -2.95467 -0.00246 0.00000 -0.01506 -0.01627 -2.97095 D20 1.20927 -0.00167 0.00000 -0.02695 -0.02785 1.18143 D21 1.06011 -0.00076 0.00000 0.00338 0.00348 1.06358 D22 -1.04018 -0.00083 0.00000 0.03059 0.03106 -1.00912 D23 3.12377 -0.00003 0.00000 0.01870 0.01949 -3.13993 D24 -2.97027 -0.00089 0.00000 -0.01583 -0.01613 -2.98640 D25 1.21263 -0.00096 0.00000 0.01139 0.01145 1.22408 D26 -0.90660 -0.00017 0.00000 -0.00051 -0.00013 -0.90673 D27 0.00545 0.00035 0.00000 0.06131 0.06104 0.06649 D28 -3.13805 0.00066 0.00000 0.11068 0.11051 -3.02753 D29 -1.91291 -0.00063 0.00000 0.05943 0.05901 -1.85390 D30 1.22678 -0.00032 0.00000 0.10879 0.10848 1.33526 D31 2.69846 -0.00030 0.00000 0.03777 0.03771 2.73617 D32 -0.44504 0.00000 0.00000 0.08714 0.08718 -0.35786 D33 -1.07805 0.00088 0.00000 0.02621 0.02728 -1.05077 D34 1.02866 0.00086 0.00000 0.05096 0.05153 1.08019 D35 -3.13888 -0.00009 0.00000 0.03792 0.03866 -3.10022 D36 0.83153 0.00300 0.00000 0.05293 0.05329 0.88482 D37 2.93823 0.00298 0.00000 0.07768 0.07755 3.01578 D38 -1.22931 0.00203 0.00000 0.06464 0.06468 -1.16463 D39 2.94867 0.00120 0.00000 0.04571 0.04585 2.99452 D40 -1.22781 0.00118 0.00000 0.07047 0.07011 -1.15771 D41 0.88783 0.00023 0.00000 0.05742 0.05724 0.94507 D42 -0.01437 -0.00032 0.00000 -0.06141 -0.06150 -0.07588 D43 3.12873 -0.00056 0.00000 -0.10048 -0.10102 3.02771 D44 1.16313 -0.00050 0.00000 0.12067 0.11836 1.28148 D45 -0.57678 -0.00049 0.00000 0.17451 0.17341 -0.40337 D46 2.95685 0.00007 0.00000 0.15685 0.15545 3.11230 D47 -3.02284 -0.00017 0.00000 0.11397 0.11242 -2.91043 D48 1.52044 -0.00017 0.00000 0.16782 0.16746 1.68790 D49 -1.22912 0.00040 0.00000 0.15015 0.14951 -1.07961 D50 -1.00863 -0.00023 0.00000 0.11098 0.11040 -0.89823 D51 -2.74853 -0.00022 0.00000 0.16483 0.16544 -2.58309 D52 0.78509 0.00035 0.00000 0.14716 0.14749 0.93258 D53 -0.02386 0.00012 0.00000 -0.21261 -0.21247 -0.23633 D54 2.05767 -0.00028 0.00000 -0.24098 -0.24080 1.81687 D55 -2.20195 -0.00018 0.00000 -0.24233 -0.24108 -2.44303 D56 -2.10996 0.00034 0.00000 -0.20942 -0.20949 -2.31944 D57 -0.02843 -0.00006 0.00000 -0.23779 -0.23782 -0.26625 D58 1.99513 0.00004 0.00000 -0.23914 -0.23810 1.75704 D59 2.14865 0.00067 0.00000 -0.21097 -0.21210 1.93655 D60 -2.05301 0.00028 0.00000 -0.23934 -0.24043 -2.29344 D61 -0.02945 0.00037 0.00000 -0.24069 -0.24071 -0.27016 D62 -1.19169 -0.00057 0.00000 0.00796 0.00790 -1.18380 D63 1.75900 -0.00004 0.00000 0.04124 0.04233 1.80132 D64 0.62197 -0.00016 0.00000 -0.05856 -0.06056 0.56141 D65 -2.71052 0.00037 0.00000 -0.02528 -0.02613 -2.73666 D66 -2.92956 -0.00035 0.00000 -0.03937 -0.04087 -2.97043 D67 0.02113 0.00018 0.00000 -0.00609 -0.00644 0.01469 D68 -1.12753 0.00032 0.00000 0.12791 0.12952 -0.99800 D69 3.06034 0.00026 0.00000 0.13441 0.13572 -3.08713 D70 1.04735 0.00014 0.00000 0.14862 0.14894 1.19628 D71 0.61253 0.00012 0.00000 0.15197 0.15257 0.76510 D72 -1.48278 0.00007 0.00000 0.15847 0.15876 -1.32402 D73 2.78741 -0.00005 0.00000 0.17268 0.17198 2.95939 D74 -2.91823 -0.00048 0.00000 0.10359 0.10505 -2.81317 D75 1.26964 -0.00054 0.00000 0.11010 0.11125 1.38089 D76 -0.74335 -0.00066 0.00000 0.12431 0.12446 -0.61889 D77 1.19835 0.00058 0.00000 0.02112 0.02124 1.21959 D78 -1.75295 0.00011 0.00000 -0.00892 -0.00960 -1.76255 D79 -0.62419 -0.00005 0.00000 -0.02108 -0.01859 -0.64279 D80 2.70769 -0.00052 0.00000 -0.05112 -0.04944 2.65825 D81 2.92510 0.00030 0.00000 0.03112 0.03266 2.95776 D82 -0.02620 -0.00017 0.00000 0.00108 0.00181 -0.02439 D83 -0.00501 0.00002 0.00000 -0.00749 -0.00693 -0.01194 D84 2.94598 0.00061 0.00000 0.02265 0.02398 2.96997 D85 -2.95549 -0.00058 0.00000 -0.04181 -0.04221 -2.99770 D86 -0.00450 0.00001 0.00000 -0.01167 -0.01130 -0.01580 Item Value Threshold Converged? Maximum Force 0.003412 0.000450 NO RMS Force 0.000972 0.000300 NO Maximum Displacement 0.453682 0.001800 NO RMS Displacement 0.093826 0.001200 NO Predicted change in Energy=-1.580662D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044367 1.275847 -1.104609 2 6 0 0.967079 0.173098 -0.702582 3 6 0 1.012138 0.158054 0.703633 4 6 0 0.151882 1.278407 1.170430 5 8 0 -0.457172 1.884033 0.059686 6 8 0 -0.084194 1.777356 2.261369 7 8 0 -0.321317 1.743951 -2.171821 8 6 0 -1.495523 -1.158961 0.713151 9 6 0 -0.207977 -1.590333 1.319521 10 6 0 -0.139075 -1.506027 -1.379604 11 6 0 -1.484647 -1.289471 -0.778779 12 1 0 -2.313605 -1.813312 1.129448 13 1 0 -1.751720 -0.112449 1.030300 14 1 0 -2.088629 -2.198197 -1.070266 15 1 0 -2.001588 -0.407586 -1.243588 16 6 0 0.650940 -2.468171 0.659246 17 6 0 0.699565 -2.426858 -0.741892 18 1 0 -0.039785 -1.289906 -2.455042 19 1 0 -0.147414 -1.488826 2.415919 20 1 0 1.467528 -2.978133 -1.302137 21 1 0 1.379295 -3.070951 1.222275 22 1 0 1.781193 -0.115344 -1.373504 23 1 0 1.841630 -0.190586 1.321662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493010 0.000000 3 C 2.335761 1.407018 0.000000 4 C 2.277579 2.322591 1.487659 0.000000 5 O 1.406064 2.353050 2.356383 1.404094 0.000000 6 O 3.405561 3.530415 2.500125 1.222633 2.235598 7 O 1.221388 2.507231 3.544208 3.407534 2.240024 8 C 3.406435 3.137369 2.832488 2.977215 3.281006 9 C 3.762322 2.929052 2.219202 2.895063 3.704119 10 C 2.801445 2.121649 2.904193 3.786872 3.696654 11 C 3.004148 2.855848 3.244505 3.615472 3.439456 12 H 4.482627 4.250299 3.889495 3.954621 4.273300 13 H 3.116268 3.236709 2.796211 2.361740 2.569802 14 H 4.076743 3.885303 4.279415 4.703975 4.539058 15 H 2.653147 3.072924 3.632377 3.647942 3.055366 16 C 4.182916 2.988448 2.651320 3.814081 4.530901 17 C 3.777681 2.613977 2.978090 4.205463 4.534793 18 H 2.900662 2.495049 3.630477 4.447136 4.070868 19 H 4.480437 3.705285 2.643615 3.049328 4.126010 20 H 4.490072 3.246562 3.750488 5.095354 5.403674 21 H 5.107942 3.794581 3.290937 4.519529 5.410738 22 H 2.241490 1.093671 2.231746 3.326980 3.325932 23 H 3.356690 2.234876 1.091589 2.244117 3.343818 6 7 8 9 10 6 O 0.000000 7 O 4.439653 0.000000 8 C 3.607047 4.257784 0.000000 9 C 3.499104 4.829055 1.487125 0.000000 10 C 4.903091 3.350101 2.517941 2.701321 0.000000 11 C 4.539735 3.534905 1.497667 2.474524 1.489446 12 H 4.375433 5.246114 1.127270 2.125916 3.334419 13 H 2.804912 3.968104 1.123125 2.156602 3.217191 14 H 5.560807 4.458403 2.147641 3.101198 2.091781 15 H 4.553580 2.883408 2.156268 3.344466 2.166570 16 C 4.596925 5.167417 2.514804 1.394382 2.388882 17 C 5.225827 4.525765 2.922862 2.402671 1.399259 18 H 5.626243 3.060027 3.489092 3.790234 1.101423 19 H 3.270448 5.615020 2.196731 1.102751 3.795572 20 H 6.141750 5.123904 4.018761 3.406816 2.180429 21 H 5.169874 6.131497 3.489913 2.172814 3.394733 22 H 4.502698 2.918019 4.022454 3.658521 2.370963 23 H 2.909406 4.541498 3.527694 2.481971 3.598669 11 12 13 14 15 11 C 0.000000 12 H 2.145440 0.000000 13 H 2.174736 1.794013 0.000000 14 H 1.129399 2.244436 2.979301 0.000000 15 H 1.122941 2.775738 2.306535 1.801085 0.000000 16 C 2.831604 3.072207 3.385245 3.251051 3.860400 17 C 2.462882 3.599659 3.808668 2.816760 3.409602 18 H 2.213026 4.277006 4.057676 2.634456 2.468761 19 H 3.469010 2.540213 2.527479 4.052778 4.242526 20 H 3.441049 4.643962 4.900608 3.648056 4.318090 21 H 3.921741 3.902280 4.311942 4.247816 4.960278 22 H 3.521077 5.090701 4.273143 4.405196 3.796276 23 H 4.084546 4.464993 3.605989 5.019836 4.625788 16 17 18 19 20 16 C 0.000000 17 C 1.402590 0.000000 18 H 3.400618 2.184990 0.000000 19 H 2.163882 3.401330 4.876209 0.000000 20 H 2.184925 1.098884 2.539940 4.318566 0.000000 21 H 1.100385 2.175969 4.325341 2.501749 2.527658 22 H 3.308375 2.629059 2.421835 4.468301 2.880805 23 H 2.654040 3.250151 4.360244 2.615171 3.846386 21 22 23 21 H 0.000000 22 H 3.954138 0.000000 23 H 2.918926 2.696894 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 -1.368639 -1.182820 -0.217724 2 6 0 -0.272309 -0.667122 -1.090188 3 6 0 -0.343756 0.737839 -1.064165 4 6 0 -1.510279 1.090340 -0.210880 5 8 0 -2.059344 -0.085273 0.325722 6 8 0 -2.081378 2.135156 0.066674 7 8 0 -1.777650 -2.294070 0.081647 8 6 0 0.912665 0.697921 1.474102 9 6 0 1.334688 1.395245 0.230247 10 6 0 1.420054 -1.296816 0.023719 11 6 0 1.135951 -0.780714 1.391701 12 1 0 1.521048 1.110467 2.328744 13 1 0 -0.157114 0.936999 1.718692 14 1 0 2.047060 -1.047103 2.003632 15 1 0 0.273147 -1.324539 1.861615 16 6 0 2.271236 0.835030 -0.637704 17 6 0 2.318288 -0.561626 -0.757687 18 1 0 1.273574 -2.376852 -0.135023 19 1 0 1.166574 2.485077 0.222212 20 1 0 2.920695 -1.046746 -1.538271 21 1 0 2.854252 1.470679 -1.320996 22 1 0 0.075779 -1.276203 -1.929219 23 1 0 -0.015438 1.418049 -1.852257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242320 0.8669849 0.6686411 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8214786989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999398 -0.018991 -0.012962 -0.025983 Ang= -3.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.475381499587E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9990 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 0.001629340 -0.002233559 -0.001413365 2 6 0.000564546 -0.000153597 -0.006642909 3 6 -0.001663119 -0.000176270 0.002916861 4 6 0.003209975 -0.001515818 0.008176593 5 8 -0.004446577 0.006940442 -0.002470564 6 8 -0.001458945 -0.002161617 -0.003932385 7 8 -0.000311424 -0.001549247 0.003635030 8 6 0.002021178 -0.003230649 0.012512578 9 6 0.005457627 0.000287844 0.004928002 10 6 0.002394177 -0.002004165 0.001653286 11 6 -0.007762746 0.001162176 -0.019370091 12 1 0.000189309 -0.000099774 0.001280116 13 1 -0.000064452 0.000712138 0.000107868 14 1 -0.001699556 0.000567844 -0.000612773 15 1 0.002037251 0.001564038 -0.001084692 16 6 -0.001358670 -0.000035115 -0.005690623 17 6 -0.000054331 0.001614815 0.005499994 18 1 -0.000587089 -0.001287678 -0.000437604 19 1 0.001538743 0.001672092 -0.000190930 20 1 0.000162361 0.000377456 0.001058014 21 1 -0.000400512 0.000699706 -0.000379967 22 1 0.001332640 0.000233847 0.000369373 23 1 -0.000729726 -0.001384912 0.000088187 ------------------------------------------------------------------- Cartesian Forces: Max 0.019370091 RMS 0.003856089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015656049 RMS 0.001868553 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06739 0.00050 0.00369 0.00546 0.00775 Eigenvalues --- 0.00858 0.01047 0.01225 0.01484 0.01583 Eigenvalues --- 0.01864 0.02150 0.02234 0.02395 0.02736 Eigenvalues --- 0.02880 0.03159 0.03403 0.03560 0.03943 Eigenvalues --- 0.04214 0.04469 0.04611 0.04791 0.04908 Eigenvalues --- 0.06802 0.07041 0.07360 0.07640 0.08253 Eigenvalues --- 0.09103 0.09321 0.09999 0.10921 0.11850 Eigenvalues --- 0.12691 0.13428 0.14657 0.15494 0.24442 Eigenvalues --- 0.25937 0.26099 0.26760 0.28498 0.31747 Eigenvalues --- 0.32044 0.32276 0.33271 0.34492 0.36070 Eigenvalues --- 0.36585 0.37326 0.38138 0.38689 0.39169 Eigenvalues --- 0.40353 0.40740 0.42284 0.45021 0.59906 Eigenvalues --- 0.77514 1.06435 1.08170 Eigenvectors required to have negative eigenvalues: R8 R5 R16 D11 D15 1 0.50460 0.47766 -0.18468 -0.16780 0.16695 D3 D31 D64 R23 D65 1 -0.14902 0.14774 -0.14622 0.14585 -0.14517 RFO step: Lambda0=1.238126113D-06 Lambda=-4.06320628D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02998879 RMS(Int)= 0.00063655 Iteration 2 RMS(Cart)= 0.00065710 RMS(Int)= 0.00025702 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00025702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82138 -0.00100 0.00000 -0.00639 -0.00643 2.81495 R2 2.65708 0.00319 0.00000 0.02066 0.02073 2.67780 R3 2.30809 -0.00368 0.00000 -0.00358 -0.00358 2.30451 R4 2.65888 0.00288 0.00000 0.00362 0.00378 2.66266 R5 4.00934 0.00106 0.00000 0.07129 0.07132 4.08065 R6 2.06674 0.00070 0.00000 0.00010 0.00010 2.06684 R7 2.81127 0.00062 0.00000 -0.00266 -0.00267 2.80860 R8 4.19368 -0.00380 0.00000 -0.08138 -0.08125 4.11243 R9 2.06280 -0.00006 0.00000 0.00142 0.00142 2.06423 R10 2.65335 0.00571 0.00000 0.00954 0.00962 2.66298 R11 2.31044 -0.00411 0.00000 -0.00383 -0.00383 2.30661 R12 2.81026 0.00164 0.00000 0.01457 0.01437 2.82462 R13 2.83018 0.01566 0.00000 0.06789 0.06788 2.89806 R14 2.13023 0.00039 0.00000 -0.00656 -0.00656 2.12367 R15 2.12240 0.00071 0.00000 0.00127 0.00127 2.12367 R16 2.63500 -0.00076 0.00000 -0.00032 -0.00058 2.63442 R17 2.08390 0.00005 0.00000 -0.00128 -0.00128 2.08262 R18 2.81464 0.00180 0.00000 -0.00084 -0.00069 2.81395 R19 2.64422 0.00128 0.00000 -0.00620 -0.00614 2.63808 R20 2.08139 0.00012 0.00000 0.00179 0.00179 2.08318 R21 2.13426 0.00061 0.00000 -0.00454 -0.00454 2.12972 R22 2.12205 0.00074 0.00000 -0.00209 -0.00209 2.11997 R23 2.65051 -0.00280 0.00000 -0.01539 -0.01560 2.63491 R24 2.07943 -0.00084 0.00000 -0.00105 -0.00105 2.07838 R25 2.07659 -0.00062 0.00000 0.00081 0.00081 2.07740 A1 1.89331 0.00191 0.00000 0.00995 0.00978 1.90310 A2 2.35096 0.00011 0.00000 0.00423 0.00428 2.35523 A3 2.03863 -0.00201 0.00000 -0.01390 -0.01385 2.02478 A4 1.87214 -0.00033 0.00000 -0.00785 -0.00797 1.86418 A5 1.74814 -0.00073 0.00000 -0.00792 -0.00807 1.74007 A6 2.08249 0.00148 0.00000 0.01857 0.01864 2.10113 A7 1.90409 0.00029 0.00000 -0.01637 -0.01663 1.88745 A8 2.19747 -0.00125 0.00000 -0.00875 -0.00871 2.18876 A9 1.55441 0.00070 0.00000 0.02103 0.02113 1.57554 A10 1.86192 0.00075 0.00000 0.01012 0.01011 1.87203 A11 1.84230 0.00093 0.00000 0.02248 0.02237 1.86467 A12 2.20632 -0.00083 0.00000 -0.00625 -0.00613 2.20020 A13 1.76024 -0.00058 0.00000 -0.01192 -0.01191 1.74833 A14 2.09705 0.00054 0.00000 -0.00031 -0.00044 2.09661 A15 1.57983 -0.00117 0.00000 -0.01739 -0.01742 1.56241 A16 1.90439 -0.00016 0.00000 0.00026 0.00012 1.90452 A17 2.34475 0.00145 0.00000 0.00357 0.00359 2.34834 A18 2.03318 -0.00127 0.00000 -0.00324 -0.00322 2.02996 A19 1.88994 -0.00215 0.00000 -0.01085 -0.01089 1.87906 A20 1.95478 0.00180 0.00000 0.02045 0.01985 1.97463 A21 1.88532 -0.00037 0.00000 0.00789 0.00784 1.89317 A22 1.93119 -0.00137 0.00000 -0.01844 -0.01824 1.91295 A23 1.89924 0.00013 0.00000 0.00425 0.00448 1.90372 A24 1.94352 -0.00046 0.00000 -0.02610 -0.02625 1.91727 A25 1.84528 0.00021 0.00000 0.01299 0.01302 1.85830 A26 1.70553 -0.00016 0.00000 0.01006 0.00993 1.71545 A27 1.59671 0.00002 0.00000 0.01378 0.01407 1.61078 A28 1.74489 -0.00088 0.00000 -0.02940 -0.02925 1.71564 A29 2.12099 -0.00117 0.00000 -0.01657 -0.01690 2.10409 A30 2.01114 0.00036 0.00000 0.00477 0.00496 2.01610 A31 2.08854 0.00117 0.00000 0.01331 0.01345 2.10199 A32 1.80001 0.00125 0.00000 -0.01829 -0.01849 1.78152 A33 1.63375 -0.00204 0.00000 -0.02040 -0.02004 1.61372 A34 1.68030 0.00078 0.00000 0.02001 0.02014 1.70044 A35 2.04125 0.00135 0.00000 0.03031 0.03037 2.07162 A36 2.03396 -0.00209 0.00000 -0.01467 -0.01470 2.01926 A37 2.11776 0.00082 0.00000 -0.00757 -0.00771 2.11006 A38 2.00543 -0.00578 0.00000 -0.03238 -0.03299 1.97244 A39 1.90005 0.00076 0.00000 0.00100 0.00179 1.90184 A40 1.91831 0.00347 0.00000 0.00932 0.00861 1.92692 A41 1.83592 0.00224 0.00000 0.02112 0.02124 1.85716 A42 1.94238 0.00040 0.00000 -0.00748 -0.00744 1.93494 A43 1.85342 -0.00083 0.00000 0.01257 0.01245 1.86587 A44 2.06672 0.00142 0.00000 0.00077 0.00050 2.06723 A45 2.10633 -0.00089 0.00000 -0.00305 -0.00290 2.10343 A46 2.09940 -0.00066 0.00000 0.00070 0.00082 2.10021 A47 2.04192 0.00251 0.00000 0.01683 0.01685 2.05877 A48 2.11372 -0.00032 0.00000 0.00038 0.00031 2.11403 A49 2.11619 -0.00224 0.00000 -0.01648 -0.01641 2.09978 D1 -0.01431 -0.00011 0.00000 0.02507 0.02515 0.01084 D2 1.97211 -0.00021 0.00000 0.00115 0.00110 1.97320 D3 -2.65863 0.00052 0.00000 0.02534 0.02544 -2.63319 D4 3.10009 0.00033 0.00000 0.03839 0.03844 3.13852 D5 -1.19668 0.00023 0.00000 0.01446 0.01438 -1.18230 D6 0.45576 0.00096 0.00000 0.03866 0.03873 0.49449 D7 0.05622 -0.00015 0.00000 -0.02956 -0.02966 0.02656 D8 -3.06372 -0.00053 0.00000 -0.04041 -0.04036 -3.10408 D9 -0.03075 0.00018 0.00000 -0.01106 -0.01105 -0.04180 D10 1.83164 0.00019 0.00000 -0.01154 -0.01130 1.82034 D11 -2.66202 -0.00097 0.00000 -0.01895 -0.01892 -2.68094 D12 -1.90949 0.00105 0.00000 0.00878 0.00874 -1.90075 D13 -0.04710 0.00105 0.00000 0.00829 0.00849 -0.03861 D14 1.74242 -0.00011 0.00000 0.00088 0.00087 1.74329 D15 2.57159 0.00052 0.00000 -0.00133 -0.00134 2.57025 D16 -1.84921 0.00053 0.00000 -0.00181 -0.00159 -1.85080 D17 -0.05969 -0.00063 0.00000 -0.00922 -0.00921 -0.06890 D18 -0.89825 0.00306 0.00000 0.04240 0.04275 -0.85550 D19 -2.97095 0.00201 0.00000 0.02048 0.02030 -2.95064 D20 1.18143 0.00142 0.00000 0.02876 0.02887 1.21030 D21 1.06358 0.00246 0.00000 0.02462 0.02507 1.08865 D22 -1.00912 0.00142 0.00000 0.00270 0.00262 -1.00649 D23 -3.13993 0.00082 0.00000 0.01098 0.01119 -3.12874 D24 -2.98640 0.00147 0.00000 0.01999 0.02030 -2.96610 D25 1.22408 0.00043 0.00000 -0.00193 -0.00214 1.22194 D26 -0.90673 -0.00016 0.00000 0.00635 0.00642 -0.90031 D27 0.06649 -0.00028 0.00000 -0.00644 -0.00656 0.05994 D28 -3.02753 -0.00075 0.00000 -0.02267 -0.02280 -3.05034 D29 -1.85390 -0.00131 0.00000 -0.02948 -0.02942 -1.88332 D30 1.33526 -0.00177 0.00000 -0.04571 -0.04567 1.28959 D31 2.73617 0.00029 0.00000 -0.00151 -0.00150 2.73466 D32 -0.35786 -0.00017 0.00000 -0.01773 -0.01775 -0.37561 D33 -1.05077 -0.00105 0.00000 -0.00087 -0.00084 -1.05160 D34 1.08019 -0.00225 0.00000 -0.01411 -0.01417 1.06602 D35 -3.10022 -0.00116 0.00000 -0.00138 -0.00145 -3.10167 D36 0.88482 -0.00016 0.00000 0.01267 0.01257 0.89739 D37 3.01578 -0.00137 0.00000 -0.00057 -0.00077 3.01501 D38 -1.16463 -0.00028 0.00000 0.01216 0.01196 -1.15268 D39 2.99452 0.00005 0.00000 0.00688 0.00704 3.00156 D40 -1.15771 -0.00116 0.00000 -0.00636 -0.00630 -1.16401 D41 0.94507 -0.00007 0.00000 0.00637 0.00642 0.95149 D42 -0.07588 0.00034 0.00000 0.02330 0.02321 -0.05267 D43 3.02771 0.00079 0.00000 0.03646 0.03631 3.06402 D44 1.28148 0.00009 0.00000 -0.02265 -0.02338 1.25810 D45 -0.40337 0.00041 0.00000 -0.04201 -0.04262 -0.44599 D46 3.11230 -0.00090 0.00000 -0.04954 -0.05014 3.06216 D47 -2.91043 0.00110 0.00000 0.00016 -0.00001 -2.91044 D48 1.68790 0.00142 0.00000 -0.01920 -0.01925 1.66865 D49 -1.07961 0.00011 0.00000 -0.02673 -0.02678 -1.10638 D50 -0.89823 0.00039 0.00000 0.01028 0.01010 -0.88814 D51 -2.58309 0.00071 0.00000 -0.00907 -0.00914 -2.59223 D52 0.93258 -0.00060 0.00000 -0.01661 -0.01666 0.91592 D53 -0.23633 0.00095 0.00000 0.06578 0.06580 -0.17053 D54 1.81687 0.00069 0.00000 0.07292 0.07323 1.89010 D55 -2.44303 0.00206 0.00000 0.09375 0.09417 -2.34886 D56 -2.31944 0.00021 0.00000 0.04055 0.04024 -2.27920 D57 -0.26625 -0.00004 0.00000 0.04769 0.04768 -0.21857 D58 1.75704 0.00132 0.00000 0.06852 0.06862 1.82566 D59 1.93655 0.00015 0.00000 0.03710 0.03677 1.97332 D60 -2.29344 -0.00011 0.00000 0.04424 0.04420 -2.24924 D61 -0.27016 0.00126 0.00000 0.06508 0.06514 -0.20501 D62 -1.18380 0.00057 0.00000 0.00319 0.00307 -1.18072 D63 1.80132 -0.00040 0.00000 -0.00816 -0.00786 1.79347 D64 0.56141 0.00024 0.00000 0.02148 0.02099 0.58240 D65 -2.73666 -0.00073 0.00000 0.01014 0.01006 -2.72659 D66 -2.97043 0.00140 0.00000 0.02718 0.02668 -2.94375 D67 0.01469 0.00043 0.00000 0.01584 0.01575 0.03044 D68 -0.99800 -0.00049 0.00000 -0.03879 -0.03796 -1.03596 D69 -3.08713 0.00036 0.00000 -0.03589 -0.03538 -3.12251 D70 1.19628 -0.00009 0.00000 -0.05876 -0.05828 1.13800 D71 0.76510 -0.00173 0.00000 -0.06279 -0.06238 0.70272 D72 -1.32402 -0.00088 0.00000 -0.05989 -0.05980 -1.38382 D73 2.95939 -0.00133 0.00000 -0.08276 -0.08270 2.87669 D74 -2.81317 -0.00136 0.00000 -0.04649 -0.04589 -2.85906 D75 1.38089 -0.00051 0.00000 -0.04358 -0.04330 1.33758 D76 -0.61889 -0.00096 0.00000 -0.06645 -0.06621 -0.68510 D77 1.21959 -0.00061 0.00000 -0.00427 -0.00415 1.21545 D78 -1.76255 -0.00004 0.00000 -0.00782 -0.00799 -1.77055 D79 -0.64279 -0.00121 0.00000 0.02124 0.02215 -0.62063 D80 2.65825 -0.00064 0.00000 0.01769 0.01831 2.67656 D81 2.95776 -0.00084 0.00000 0.00532 0.00591 2.96367 D82 -0.02439 -0.00026 0.00000 0.00177 0.00206 -0.02232 D83 -0.01194 -0.00095 0.00000 -0.02313 -0.02277 -0.03471 D84 2.96997 -0.00133 0.00000 -0.01793 -0.01736 2.95261 D85 -2.99770 0.00004 0.00000 -0.01149 -0.01151 -3.00922 D86 -0.01580 -0.00034 0.00000 -0.00628 -0.00610 -0.02190 Item Value Threshold Converged? Maximum Force 0.015656 0.000450 NO RMS Force 0.001869 0.000300 NO Maximum Displacement 0.116774 0.001800 NO RMS Displacement 0.029952 0.001200 NO Predicted change in Energy=-2.270968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038585 1.264633 -1.098395 2 6 0 0.975456 0.174799 -0.706651 3 6 0 1.003944 0.148628 0.701838 4 6 0 0.134831 1.254914 1.181108 5 8 0 -0.467338 1.882348 0.072267 6 8 0 -0.127925 1.724183 2.276837 7 8 0 -0.355458 1.722614 -2.157710 8 6 0 -1.484505 -1.161041 0.718169 9 6 0 -0.180219 -1.567737 1.324506 10 6 0 -0.151620 -1.536335 -1.388320 11 6 0 -1.498677 -1.271988 -0.811333 12 1 0 -2.293568 -1.816162 1.141431 13 1 0 -1.732114 -0.109206 1.026808 14 1 0 -2.149136 -2.142717 -1.109427 15 1 0 -1.954785 -0.353376 -1.265907 16 6 0 0.661821 -2.459670 0.662034 17 6 0 0.695023 -2.431196 -0.731615 18 1 0 -0.050518 -1.351700 -2.470406 19 1 0 -0.099929 -1.429249 2.414891 20 1 0 1.468178 -2.988334 -1.279624 21 1 0 1.396079 -3.056108 1.223061 22 1 0 1.805158 -0.103872 -1.362523 23 1 0 1.829689 -0.207793 1.321775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489607 0.000000 3 C 2.327708 1.409020 0.000000 4 C 2.281555 2.331723 1.486245 0.000000 5 O 1.417032 2.367296 2.359410 1.409187 0.000000 6 O 3.410440 3.538254 2.498825 1.220605 2.236145 7 O 1.219494 2.504523 3.535876 3.406880 2.238489 8 C 3.391696 3.141017 2.812095 2.945064 3.273229 9 C 3.733717 2.915067 2.176204 2.843797 3.681525 10 C 2.822349 2.159388 2.922874 3.804614 3.731003 11 C 2.979937 2.868011 3.251300 3.608796 3.434275 12 H 4.466212 4.250394 3.863577 3.915381 4.261126 13 H 3.088574 3.227456 2.767326 2.317351 2.545012 14 H 4.049231 3.911034 4.298005 4.691157 4.519512 15 H 2.572846 3.029530 3.588608 3.597357 3.000278 16 C 4.166289 2.985313 2.630941 3.787518 4.525035 17 C 3.771550 2.621160 2.967442 4.190434 4.539160 18 H 2.955597 2.548266 3.664152 4.490250 4.134972 19 H 4.429375 3.670619 2.577359 2.963454 4.073026 20 H 4.490469 3.252151 3.739283 5.083126 5.412705 21 H 5.089278 3.786750 3.270439 4.491928 5.402314 22 H 2.250189 1.093724 2.228742 3.332619 3.341846 23 H 3.351614 2.233965 1.092342 2.243176 3.347580 6 7 8 9 10 6 O 0.000000 7 O 4.440381 0.000000 8 C 3.548841 4.226215 0.000000 9 C 3.427304 4.794053 1.494727 0.000000 10 C 4.905601 3.354737 2.520858 2.713159 0.000000 11 C 4.515839 3.476683 1.533586 2.527372 1.489079 12 H 4.302697 5.211865 1.123796 2.135761 3.326543 13 H 2.738122 3.923251 1.123799 2.150422 3.219860 14 H 5.523132 4.388276 2.178423 3.182964 2.106074 15 H 4.494964 2.768194 2.193181 3.366600 2.160042 16 C 4.553671 5.145611 2.509244 1.394074 2.391273 17 C 5.195692 4.515683 2.909555 2.395672 1.396009 18 H 5.657152 3.105185 3.501383 3.803268 1.102371 19 H 3.156577 5.559515 2.206321 1.102073 3.805070 20 H 6.115863 5.127350 4.006060 3.393641 2.178041 21 H 5.126813 6.110129 3.484819 2.170312 3.394760 22 H 4.508164 2.938815 4.033456 3.647567 2.425200 23 H 2.911517 4.539620 3.500986 2.426764 3.610433 11 12 13 14 15 11 C 0.000000 12 H 2.177444 0.000000 13 H 2.187536 1.800575 0.000000 14 H 1.126998 2.279003 2.978686 0.000000 15 H 1.121837 2.837215 2.316407 1.806654 0.000000 16 C 2.872134 3.062392 3.374709 3.337665 3.872991 17 C 2.482426 3.580258 3.791396 2.883609 3.409441 18 H 2.203643 4.276957 4.074563 2.623389 2.464489 19 H 3.519907 2.565824 2.516607 4.138731 4.259843 20 H 3.459389 4.624525 4.883736 3.718736 4.319707 21 H 3.962507 3.893280 4.302131 4.340891 4.972727 22 H 3.547342 5.099145 4.268632 4.456163 3.769451 23 H 4.093981 4.429517 3.575355 5.048338 4.586887 16 17 18 19 20 16 C 0.000000 17 C 1.394336 0.000000 18 H 3.398118 2.178195 0.000000 19 H 2.171298 3.396520 4.886162 0.000000 20 H 2.167888 1.099311 2.530409 4.305711 0.000000 21 H 1.099829 2.168584 4.317331 2.511010 2.504641 22 H 3.309960 2.654596 2.495599 4.433378 2.905262 23 H 2.621092 3.232244 4.384557 2.531853 3.824837 21 22 23 21 H 0.000000 22 H 3.945667 0.000000 23 H 2.882821 2.686421 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 -1.350684 -1.189704 -0.247466 2 6 0 -0.259548 -0.665819 -1.115738 3 6 0 -0.334320 0.740130 -1.060469 4 6 0 -1.502452 1.086478 -0.209330 5 8 0 -2.068975 -0.098451 0.301358 6 8 0 -2.058749 2.128444 0.098433 7 8 0 -1.744517 -2.300680 0.065250 8 6 0 0.881798 0.695467 1.474672 9 6 0 1.289505 1.407691 0.225383 10 6 0 1.455421 -1.293790 0.036429 11 6 0 1.102503 -0.820484 1.403465 12 1 0 1.475531 1.113148 2.332542 13 1 0 -0.197711 0.913875 1.698017 14 1 0 1.968931 -1.096185 2.069361 15 1 0 0.203601 -1.365429 1.795291 16 6 0 2.256271 0.862257 -0.618009 17 6 0 2.329860 -0.525293 -0.734033 18 1 0 1.353227 -2.377906 -0.135241 19 1 0 1.075448 2.488560 0.203779 20 1 0 2.952200 -0.984446 -1.515286 21 1 0 2.836196 1.507687 -1.293828 22 1 0 0.095034 -1.248408 -1.970778 23 1 0 0.005346 1.433010 -1.833616 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195022 0.8758678 0.6727140 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1529062802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.004677 0.004312 -0.003532 Ang= -0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.492643309667E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9990 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 -0.000765167 0.001784328 0.004548705 2 6 -0.002250344 0.000615868 -0.002312205 3 6 0.001127526 -0.001653392 0.002992510 4 6 0.000503791 0.001398016 -0.000391723 5 8 0.002892166 -0.002540013 -0.004361147 6 8 -0.001276147 -0.000387687 0.000112408 7 8 -0.000811714 0.000051014 -0.000389172 8 6 0.003488511 -0.001096964 -0.006908708 9 6 -0.003884175 0.002507674 -0.001999939 10 6 0.001208376 0.000781630 -0.000826104 11 6 0.000702792 -0.000199664 0.008304822 12 1 0.000552987 -0.000699948 0.000043879 13 1 -0.002033143 -0.000851338 -0.000077750 14 1 -0.000869233 0.001090252 0.000347971 15 1 0.000962801 0.000853331 0.000917498 16 6 -0.000146545 -0.000912557 0.001937455 17 6 -0.000205569 -0.001033423 -0.001201167 18 1 0.000696926 -0.000251955 0.000152734 19 1 0.000236652 0.000093434 -0.000002406 20 1 0.000031691 0.000366434 -0.000401092 21 1 0.000202506 0.000194886 0.000048456 22 1 -0.001068923 -0.000453420 -0.000405390 23 1 0.000704236 0.000343493 -0.000129637 ------------------------------------------------------------------- Cartesian Forces: Max 0.008304822 RMS 0.001964507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007555547 RMS 0.000938716 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06738 -0.01197 0.00291 0.00552 0.00670 Eigenvalues --- 0.00907 0.01083 0.01222 0.01528 0.01586 Eigenvalues --- 0.01950 0.02123 0.02274 0.02396 0.02759 Eigenvalues --- 0.02900 0.03145 0.03490 0.03574 0.03972 Eigenvalues --- 0.04289 0.04486 0.04637 0.04783 0.04956 Eigenvalues --- 0.06803 0.07095 0.07430 0.07642 0.08194 Eigenvalues --- 0.09111 0.09287 0.10020 0.11076 0.12273 Eigenvalues --- 0.12856 0.13502 0.14683 0.15475 0.24937 Eigenvalues --- 0.26112 0.26423 0.26904 0.28558 0.31798 Eigenvalues --- 0.32045 0.32369 0.33267 0.34513 0.36084 Eigenvalues --- 0.36600 0.37339 0.38139 0.38736 0.39185 Eigenvalues --- 0.40356 0.40748 0.42448 0.45020 0.59958 Eigenvalues --- 0.77584 1.06443 1.08160 Eigenvectors required to have negative eigenvalues: R8 R5 R16 D15 D11 1 -0.51239 -0.46892 0.18440 -0.16663 0.16612 D3 D31 D64 R23 D65 1 0.15258 -0.14864 0.14791 -0.14648 0.14562 RFO step: Lambda0=1.669930917D-05 Lambda=-1.32099212D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05467348 RMS(Int)= 0.00255878 Iteration 2 RMS(Cart)= 0.00285508 RMS(Int)= 0.00054919 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00054917 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81495 -0.00057 0.00000 -0.00494 -0.00488 2.81007 R2 2.67780 -0.00514 0.00000 -0.07820 -0.07853 2.59927 R3 2.30451 0.00062 0.00000 0.01019 0.01019 2.31470 R4 2.66266 0.00177 0.00000 0.00466 0.00506 2.66772 R5 4.08065 -0.00175 0.00000 0.03652 0.03671 4.11737 R6 2.06684 -0.00045 0.00000 -0.00556 -0.00556 2.06127 R7 2.80860 0.00031 0.00000 0.01066 0.01081 2.81941 R8 4.11243 0.00011 0.00000 0.01405 0.01386 4.12629 R9 2.06423 0.00035 0.00000 -0.00045 -0.00045 2.06378 R10 2.66298 -0.00035 0.00000 0.02112 0.02085 2.68383 R11 2.30661 0.00023 0.00000 -0.00169 -0.00169 2.30492 R12 2.82462 -0.00281 0.00000 -0.03440 -0.03442 2.79021 R13 2.89806 -0.00756 0.00000 -0.09128 -0.09119 2.80687 R14 2.12367 0.00003 0.00000 0.00951 0.00951 2.13318 R15 2.12367 -0.00037 0.00000 0.00349 0.00349 2.12716 R16 2.63442 0.00048 0.00000 0.00746 0.00758 2.64200 R17 2.08262 0.00003 0.00000 0.00086 0.00086 2.08347 R18 2.81395 0.00063 0.00000 0.00973 0.00984 2.82380 R19 2.63808 -0.00025 0.00000 -0.00922 -0.00946 2.62862 R20 2.08318 -0.00013 0.00000 -0.00156 -0.00156 2.08162 R21 2.12972 -0.00043 0.00000 -0.00351 -0.00351 2.12621 R22 2.11997 -0.00006 0.00000 0.00651 0.00651 2.12647 R23 2.63491 0.00118 0.00000 0.01994 0.01982 2.65473 R24 2.07838 0.00005 0.00000 -0.00179 -0.00179 2.07659 R25 2.07740 0.00004 0.00000 0.00017 0.00017 2.07757 A1 1.90310 0.00052 0.00000 0.00106 0.00072 1.90382 A2 2.35523 0.00009 0.00000 -0.01678 -0.01701 2.33823 A3 2.02478 -0.00060 0.00000 0.01621 0.01594 2.04072 A4 1.86418 -0.00027 0.00000 0.01565 0.01545 1.87962 A5 1.74007 0.00048 0.00000 -0.00432 -0.00411 1.73596 A6 2.10113 -0.00028 0.00000 -0.00814 -0.00879 2.09234 A7 1.88745 -0.00020 0.00000 0.00595 0.00578 1.89323 A8 2.18876 0.00075 0.00000 0.00921 0.00935 2.19810 A9 1.57554 -0.00059 0.00000 -0.03222 -0.03216 1.54338 A10 1.87203 -0.00111 0.00000 -0.02399 -0.02449 1.84754 A11 1.86467 -0.00073 0.00000 -0.01759 -0.01852 1.84615 A12 2.20020 0.00068 0.00000 0.01041 0.01071 2.21091 A13 1.74833 0.00035 0.00000 -0.02622 -0.02698 1.72135 A14 2.09661 0.00041 0.00000 0.01850 0.01868 2.11529 A15 1.56241 0.00049 0.00000 0.03199 0.03251 1.59491 A16 1.90452 -0.00067 0.00000 -0.00746 -0.00779 1.89672 A17 2.34834 0.00087 0.00000 0.02443 0.02396 2.37230 A18 2.02996 -0.00019 0.00000 -0.01560 -0.01607 2.01389 A19 1.87906 0.00154 0.00000 0.01824 0.01768 1.89674 A20 1.97463 0.00101 0.00000 0.02273 0.01977 1.99441 A21 1.89317 -0.00053 0.00000 -0.02346 -0.02255 1.87061 A22 1.91295 0.00046 0.00000 0.01794 0.01865 1.93160 A23 1.90372 -0.00007 0.00000 0.01269 0.01379 1.91751 A24 1.91727 -0.00078 0.00000 -0.01183 -0.01142 1.90585 A25 1.85830 -0.00015 0.00000 -0.02091 -0.02124 1.83706 A26 1.71545 0.00021 0.00000 0.04723 0.04599 1.76144 A27 1.61078 0.00032 0.00000 -0.00414 -0.00336 1.60742 A28 1.71564 -0.00026 0.00000 -0.02673 -0.02678 1.68886 A29 2.10409 -0.00010 0.00000 -0.01366 -0.01410 2.08999 A30 2.01610 0.00029 0.00000 0.01241 0.01326 2.02936 A31 2.10199 -0.00030 0.00000 -0.00496 -0.00538 2.09661 A32 1.78152 -0.00081 0.00000 -0.04892 -0.04877 1.73275 A33 1.61372 0.00115 0.00000 0.00295 0.00367 1.61738 A34 1.70044 -0.00053 0.00000 0.00301 0.00305 1.70349 A35 2.07162 -0.00082 0.00000 0.01735 0.01587 2.08749 A36 2.01926 0.00113 0.00000 0.01266 0.01307 2.03233 A37 2.11006 -0.00027 0.00000 -0.01246 -0.01249 2.09757 A38 1.97244 0.00139 0.00000 0.01953 0.01666 1.98909 A39 1.90184 -0.00070 0.00000 0.00251 0.00300 1.90483 A40 1.92692 -0.00095 0.00000 -0.01672 -0.01590 1.91102 A41 1.85716 0.00001 0.00000 0.01359 0.01407 1.87123 A42 1.93494 -0.00013 0.00000 -0.02243 -0.02135 1.91360 A43 1.86587 0.00035 0.00000 0.00448 0.00419 1.87006 A44 2.06723 -0.00053 0.00000 -0.00969 -0.01006 2.05717 A45 2.10343 0.00024 0.00000 -0.00082 -0.00076 2.10267 A46 2.10021 0.00030 0.00000 0.00941 0.00970 2.10991 A47 2.05877 -0.00101 0.00000 -0.00816 -0.00893 2.04984 A48 2.11403 -0.00006 0.00000 -0.01030 -0.00986 2.10417 A49 2.09978 0.00105 0.00000 0.01642 0.01670 2.11648 D1 0.01084 0.00013 0.00000 0.01424 0.01423 0.02507 D2 1.97320 0.00002 0.00000 0.02385 0.02371 1.99691 D3 -2.63319 -0.00045 0.00000 -0.01879 -0.01852 -2.65171 D4 3.13852 0.00042 0.00000 0.06154 0.06123 -3.08343 D5 -1.18230 0.00031 0.00000 0.07115 0.07071 -1.11159 D6 0.49449 -0.00016 0.00000 0.02851 0.02848 0.52297 D7 0.02656 -0.00027 0.00000 -0.04597 -0.04626 -0.01969 D8 -3.10408 -0.00050 0.00000 -0.08295 -0.08392 3.09519 D9 -0.04180 0.00009 0.00000 0.02211 0.02236 -0.01944 D10 1.82034 -0.00027 0.00000 -0.02449 -0.02428 1.79606 D11 -2.68094 0.00010 0.00000 0.00840 0.00868 -2.67226 D12 -1.90075 -0.00026 0.00000 0.01779 0.01781 -1.88294 D13 -0.03861 -0.00062 0.00000 -0.02881 -0.02883 -0.06744 D14 1.74329 -0.00024 0.00000 0.00408 0.00413 1.74742 D15 2.57025 0.00031 0.00000 0.05108 0.05119 2.62144 D16 -1.85080 -0.00006 0.00000 0.00448 0.00455 -1.84625 D17 -0.06890 0.00032 0.00000 0.03736 0.03751 -0.03139 D18 -0.85550 -0.00081 0.00000 0.00673 0.00582 -0.84968 D19 -2.95064 -0.00013 0.00000 -0.00359 -0.00353 -2.95417 D20 1.21030 0.00001 0.00000 0.00815 0.00810 1.21840 D21 1.08865 -0.00096 0.00000 0.02395 0.02288 1.11153 D22 -1.00649 -0.00029 0.00000 0.01363 0.01353 -0.99297 D23 -3.12874 -0.00015 0.00000 0.02537 0.02516 -3.10358 D24 -2.96610 -0.00045 0.00000 0.02201 0.02121 -2.94489 D25 1.22194 0.00022 0.00000 0.01169 0.01186 1.23380 D26 -0.90031 0.00036 0.00000 0.02344 0.02349 -0.87681 D27 0.05994 -0.00031 0.00000 -0.05260 -0.05179 0.00815 D28 -3.05034 -0.00085 0.00000 -0.11022 -0.11023 3.12262 D29 -1.88332 0.00069 0.00000 -0.01525 -0.01453 -1.89786 D30 1.28959 0.00015 0.00000 -0.07287 -0.07297 1.21662 D31 2.73466 -0.00020 0.00000 -0.04161 -0.04080 2.69387 D32 -0.37561 -0.00073 0.00000 -0.09923 -0.09924 -0.47485 D33 -1.05160 0.00100 0.00000 0.04363 0.04392 -1.00768 D34 1.06602 0.00098 0.00000 0.03529 0.03548 1.10150 D35 -3.10167 0.00071 0.00000 0.02581 0.02609 -3.07557 D36 0.89739 -0.00030 0.00000 0.00154 0.00207 0.89946 D37 3.01501 -0.00031 0.00000 -0.00679 -0.00637 3.00863 D38 -1.15268 -0.00059 0.00000 -0.01628 -0.01576 -1.16844 D39 3.00156 0.00025 0.00000 0.02441 0.02461 3.02617 D40 -1.16401 0.00024 0.00000 0.01607 0.01617 -1.14784 D41 0.95149 -0.00004 0.00000 0.00659 0.00678 0.95827 D42 -0.05267 0.00030 0.00000 0.05952 0.06018 0.00750 D43 3.06402 0.00075 0.00000 0.10611 0.10595 -3.11321 D44 1.25810 -0.00012 0.00000 -0.08428 -0.08468 1.17342 D45 -0.44599 -0.00060 0.00000 -0.10535 -0.10522 -0.55122 D46 3.06216 -0.00023 0.00000 -0.08665 -0.08684 2.97532 D47 -2.91044 0.00008 0.00000 -0.06992 -0.07045 -2.98089 D48 1.66865 -0.00041 0.00000 -0.09099 -0.09099 1.57765 D49 -1.10638 -0.00003 0.00000 -0.07229 -0.07261 -1.17899 D50 -0.88814 -0.00015 0.00000 -0.09820 -0.09839 -0.98653 D51 -2.59223 -0.00064 0.00000 -0.11927 -0.11894 -2.71117 D52 0.91592 -0.00026 0.00000 -0.10057 -0.10055 0.81537 D53 -0.17053 0.00028 0.00000 0.13774 0.13819 -0.03235 D54 1.89010 0.00068 0.00000 0.16841 0.16857 2.05867 D55 -2.34886 0.00014 0.00000 0.16569 0.16627 -2.18259 D56 -2.27920 0.00034 0.00000 0.14368 0.14390 -2.13530 D57 -0.21857 0.00075 0.00000 0.17435 0.17428 -0.04428 D58 1.82566 0.00021 0.00000 0.17163 0.17198 1.99764 D59 1.97332 0.00100 0.00000 0.16825 0.16806 2.14138 D60 -2.24924 0.00140 0.00000 0.19892 0.19845 -2.05079 D61 -0.20501 0.00087 0.00000 0.19620 0.19614 -0.00887 D62 -1.18072 -0.00041 0.00000 -0.02644 -0.02629 -1.20702 D63 1.79347 -0.00025 0.00000 -0.03297 -0.03273 1.76074 D64 0.58240 0.00001 0.00000 0.02425 0.02306 0.60546 D65 -2.72659 0.00018 0.00000 0.01772 0.01662 -2.70997 D66 -2.94375 -0.00026 0.00000 0.00812 0.00774 -2.93601 D67 0.03044 -0.00010 0.00000 0.00159 0.00130 0.03175 D68 -1.03596 -0.00057 0.00000 -0.09003 -0.08984 -1.12580 D69 -3.12251 -0.00053 0.00000 -0.11334 -0.11316 3.04752 D70 1.13800 -0.00087 0.00000 -0.11486 -0.11495 1.02304 D71 0.70272 0.00006 0.00000 -0.11011 -0.11009 0.59264 D72 -1.38382 0.00010 0.00000 -0.13341 -0.13341 -1.51723 D73 2.87669 -0.00024 0.00000 -0.13494 -0.13520 2.74148 D74 -2.85906 0.00010 0.00000 -0.07089 -0.07063 -2.92969 D75 1.33758 0.00015 0.00000 -0.09420 -0.09395 1.24363 D76 -0.68510 -0.00020 0.00000 -0.09573 -0.09574 -0.78084 D77 1.21545 0.00015 0.00000 -0.00897 -0.00889 1.20656 D78 -1.77055 0.00016 0.00000 0.00436 0.00395 -1.76660 D79 -0.62063 0.00058 0.00000 0.04253 0.04262 -0.57801 D80 2.67656 0.00058 0.00000 0.05586 0.05546 2.73202 D81 2.96367 0.00020 0.00000 -0.00550 -0.00499 2.95868 D82 -0.02232 0.00020 0.00000 0.00783 0.00784 -0.01448 D83 -0.03471 0.00039 0.00000 0.00846 0.00778 -0.02693 D84 2.95261 0.00028 0.00000 -0.00721 -0.00763 2.94498 D85 -3.00922 0.00024 0.00000 0.01598 0.01529 -2.99392 D86 -0.02190 0.00013 0.00000 0.00031 -0.00012 -0.02202 Item Value Threshold Converged? Maximum Force 0.007556 0.000450 NO RMS Force 0.000939 0.000300 NO Maximum Displacement 0.273130 0.001800 NO RMS Displacement 0.054739 0.001200 NO Predicted change in Energy=-6.667493D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040684 1.257881 -1.100959 2 6 0 0.982087 0.177190 -0.704585 3 6 0 1.037934 0.152732 0.705793 4 6 0 0.139767 1.250562 1.168426 5 8 0 -0.427805 1.883602 0.030820 6 8 0 -0.220184 1.692479 2.246776 7 8 0 -0.395300 1.654426 -2.174744 8 6 0 -1.480668 -1.198721 0.706993 9 6 0 -0.183661 -1.550117 1.318864 10 6 0 -0.154890 -1.554124 -1.380655 11 6 0 -1.481281 -1.221571 -0.778164 12 1 0 -2.244686 -1.929718 1.102188 13 1 0 -1.826579 -0.187999 1.061761 14 1 0 -2.213122 -1.998183 -1.134846 15 1 0 -1.835641 -0.227566 -1.168855 16 6 0 0.664427 -2.456017 0.674861 17 6 0 0.691446 -2.445652 -0.729663 18 1 0 -0.051262 -1.382614 -2.463821 19 1 0 -0.096839 -1.387568 2.405880 20 1 0 1.460686 -2.996450 -1.289639 21 1 0 1.402045 -3.033744 1.249047 22 1 0 1.782818 -0.121642 -1.382322 23 1 0 1.872995 -0.191549 1.319661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487025 0.000000 3 C 2.340986 1.411695 0.000000 4 C 2.271559 2.317283 1.491967 0.000000 5 O 1.375476 2.332479 2.366409 1.420220 0.000000 6 O 3.385891 3.528751 2.515614 1.219711 2.233852 7 O 1.224886 2.498157 3.550598 3.409720 2.217677 8 C 3.408533 3.154497 2.858284 2.972830 3.326626 9 C 3.713587 2.904635 2.183540 2.823304 3.675471 10 C 2.832640 2.178816 2.947788 3.801434 3.726218 11 C 2.927158 2.833748 3.230678 3.539555 3.377330 12 H 4.498617 4.256237 3.907598 3.975448 4.357785 13 H 3.202280 3.337955 2.906587 2.438720 2.703874 14 H 3.960144 3.889311 4.310888 4.625526 4.428813 15 H 2.394110 2.884262 3.452009 3.398527 2.806822 16 C 4.163607 2.989575 2.635532 3.775924 4.521067 17 C 3.778559 2.639016 2.988677 4.191550 4.535802 18 H 2.972887 2.568212 3.686474 4.490359 4.127128 19 H 4.394910 3.645208 2.559400 2.923527 4.055983 20 H 4.489024 3.262413 3.752041 5.081735 5.396751 21 H 5.078768 3.781950 3.252896 4.467116 5.386346 22 H 2.239928 1.090779 2.233911 3.329997 3.302246 23 H 3.364166 2.242154 1.092103 2.259787 3.355748 6 7 8 9 10 6 O 0.000000 7 O 4.425150 0.000000 8 C 3.509814 4.197961 0.000000 9 C 3.372949 4.745439 1.476514 0.000000 10 C 4.868568 3.314086 2.498454 2.699675 0.000000 11 C 4.385466 3.376558 1.485333 2.487828 1.494289 12 H 4.304532 5.196594 1.128830 2.106862 3.266929 13 H 2.742438 3.989744 1.125644 2.149569 3.259791 14 H 5.387778 4.210394 2.137287 3.215613 2.119889 15 H 4.238256 2.574546 2.141951 3.266026 2.151637 16 C 4.523657 5.112632 2.486616 1.398087 2.389526 17 C 5.178261 4.481062 2.887368 2.400887 1.391006 18 H 5.628006 3.070104 3.482970 3.788706 1.101545 19 H 3.086620 5.506807 2.199287 1.102526 3.790641 20 H 6.108814 5.085150 3.983709 3.405884 2.167643 21 H 5.095515 6.077149 3.459938 2.172668 3.395388 22 H 4.524755 2.920026 4.021900 3.633729 2.409714 23 H 2.964878 4.556715 3.554830 2.464861 3.641515 11 12 13 14 15 11 C 0.000000 12 H 2.149414 0.000000 13 H 2.138416 1.791656 0.000000 14 H 1.125140 2.238303 2.872501 0.000000 15 H 1.125280 2.867450 2.230985 1.810727 0.000000 16 C 2.870400 2.987061 3.390974 3.430005 3.823038 17 C 2.494287 3.498962 3.827094 2.966634 3.391012 18 H 2.216377 4.222185 4.124146 2.611272 2.488992 19 H 3.475971 2.570367 2.497523 4.169921 4.140987 20 H 3.473755 4.537459 4.921645 3.810166 4.306632 21 H 3.963222 3.813016 4.307825 4.452502 4.919705 22 H 3.497026 5.065838 4.359552 4.421560 3.626298 23 H 4.088151 4.474798 3.708554 5.097537 4.466317 16 17 18 19 20 16 C 0.000000 17 C 1.404822 0.000000 18 H 3.393483 2.165402 0.000000 19 H 2.171989 3.401847 4.869917 0.000000 20 H 2.187546 1.099401 2.503829 4.321024 0.000000 21 H 1.098882 2.183140 4.315521 2.508946 2.539638 22 H 3.306373 2.649166 2.474579 4.414313 2.894284 23 H 2.646548 3.267532 4.408643 2.547661 3.853040 21 22 23 21 H 0.000000 22 H 3.943277 0.000000 23 H 2.881814 2.704391 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 -1.369288 -1.166067 -0.254040 2 6 0 -0.271022 -0.664661 -1.122169 3 6 0 -0.322758 0.746013 -1.107819 4 6 0 -1.484072 1.102556 -0.241683 5 8 0 -2.077643 -0.094912 0.238701 6 8 0 -2.001221 2.135828 0.148958 7 8 0 -1.724597 -2.280491 0.109497 8 6 0 0.911545 0.689984 1.469610 9 6 0 1.286417 1.385603 0.222342 10 6 0 1.442250 -1.304795 0.061960 11 6 0 1.017128 -0.789896 1.398766 12 1 0 1.584159 1.083885 2.286121 13 1 0 -0.131960 0.971995 1.783682 14 1 0 1.778620 -1.141712 2.148630 15 1 0 0.031487 -1.250834 1.685652 16 6 0 2.264149 0.835359 -0.611875 17 6 0 2.333354 -0.564465 -0.707937 18 1 0 1.336259 -2.388819 -0.102543 19 1 0 1.067585 2.465404 0.181045 20 1 0 2.948658 -1.053937 -1.476377 21 1 0 2.841640 1.476743 -1.292076 22 1 0 0.100952 -1.283415 -1.939835 23 1 0 0.024070 1.419502 -1.894465 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2249323 0.8846530 0.6805487 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3153413913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.003197 0.002659 0.005738 Ang= 0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.475346202820E-01 A.U. after 15 cycles NFock= 14 Conv=0.84D-08 -V/T= 0.9990 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 0.005300451 -0.010236797 -0.022356000 2 6 0.007867690 -0.003400022 0.001461379 3 6 -0.005380852 0.006801757 -0.006752067 4 6 -0.001067890 -0.002244370 0.001048722 5 8 -0.010323057 0.013618983 0.024852035 6 8 0.001884512 -0.000482353 -0.001475420 7 8 0.002528750 0.000129861 0.001805665 8 6 -0.009585985 0.004388344 0.023251402 9 6 0.013375249 -0.009032442 0.004136872 10 6 -0.002356749 -0.001368515 -0.001062204 11 6 0.002850440 -0.000343881 -0.027266931 12 1 0.000074174 -0.000676318 0.000322884 13 1 0.000587125 0.001144697 0.002713368 14 1 -0.000914511 -0.000116699 -0.002633515 15 1 -0.001464859 -0.000835897 -0.002700663 16 6 -0.001366085 0.003698902 -0.002654806 17 6 -0.001125122 0.000308787 0.007314515 18 1 -0.001027113 0.000864227 -0.000182966 19 1 -0.000150727 -0.000152848 0.000135944 20 1 -0.000035505 -0.000585957 0.001612781 21 1 0.000390424 0.000014936 -0.000870650 22 1 0.001329480 -0.001236349 -0.000510193 23 1 -0.001389838 -0.000258047 -0.000190150 ------------------------------------------------------------------- Cartesian Forces: Max 0.027266931 RMS 0.007190603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027266925 RMS 0.003513774 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06794 -0.01611 0.00170 0.00495 0.00601 Eigenvalues --- 0.00916 0.01099 0.01213 0.01397 0.01607 Eigenvalues --- 0.01932 0.02151 0.02286 0.02356 0.02746 Eigenvalues --- 0.02919 0.03180 0.03487 0.03581 0.03990 Eigenvalues --- 0.04295 0.04470 0.04634 0.04815 0.04966 Eigenvalues --- 0.06786 0.07091 0.07543 0.07590 0.08242 Eigenvalues --- 0.09230 0.09347 0.09997 0.11081 0.12397 Eigenvalues --- 0.13479 0.14493 0.14936 0.16262 0.25386 Eigenvalues --- 0.26230 0.26679 0.28193 0.28927 0.31904 Eigenvalues --- 0.32046 0.32816 0.33248 0.34726 0.36138 Eigenvalues --- 0.36660 0.37856 0.38143 0.38800 0.39238 Eigenvalues --- 0.40373 0.40856 0.43135 0.45369 0.59923 Eigenvalues --- 0.77768 1.06505 1.08139 Eigenvectors required to have negative eigenvalues: R8 R5 R16 D11 D15 1 0.51071 0.47036 -0.18224 -0.16728 0.16686 D3 D31 R23 D79 D80 1 -0.14627 0.14569 0.14561 0.14371 0.14348 RFO step: Lambda0=1.739728948D-04 Lambda=-1.73782008D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.973 Iteration 1 RMS(Cart)= 0.09671888 RMS(Int)= 0.00395461 Iteration 2 RMS(Cart)= 0.00492069 RMS(Int)= 0.00098828 Iteration 3 RMS(Cart)= 0.00001101 RMS(Int)= 0.00098821 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81007 0.00231 0.00000 0.00049 0.00055 2.81062 R2 2.59927 0.02653 0.00000 0.15738 0.15753 2.75680 R3 2.31470 -0.00244 0.00000 -0.01957 -0.01957 2.29513 R4 2.66772 -0.00094 0.00000 -0.00077 -0.00089 2.66683 R5 4.11737 0.00252 0.00000 -0.04940 -0.04961 4.06775 R6 2.06127 0.00163 0.00000 0.00387 0.00387 2.06515 R7 2.81941 -0.00007 0.00000 -0.00838 -0.00852 2.81089 R8 4.12629 0.00125 0.00000 -0.05891 -0.05853 4.06776 R9 2.06378 -0.00109 0.00000 0.00159 0.00159 2.06536 R10 2.68383 -0.00166 0.00000 -0.06176 -0.06174 2.62208 R11 2.30492 -0.00204 0.00000 0.00514 0.00514 2.31006 R12 2.79021 0.00868 0.00000 0.02221 0.02238 2.81259 R13 2.80687 0.02727 0.00000 0.12840 0.12831 2.93518 R14 2.13318 0.00050 0.00000 -0.00207 -0.00207 2.13111 R15 2.12716 0.00170 0.00000 -0.00150 -0.00150 2.12566 R16 2.64200 -0.00390 0.00000 -0.01443 -0.01480 2.62720 R17 2.08347 0.00010 0.00000 0.00158 0.00158 2.08505 R18 2.82380 -0.00215 0.00000 -0.00166 -0.00190 2.82190 R19 2.62862 0.00282 0.00000 0.01162 0.01197 2.64059 R20 2.08162 0.00022 0.00000 -0.00048 -0.00048 2.08113 R21 2.12621 0.00151 0.00000 -0.00443 -0.00443 2.12177 R22 2.12647 0.00066 0.00000 -0.00159 -0.00159 2.12488 R23 2.65473 -0.00365 0.00000 -0.02633 -0.02638 2.62835 R24 2.07659 -0.00020 0.00000 0.00192 0.00192 2.07851 R25 2.07757 -0.00055 0.00000 -0.00061 -0.00061 2.07695 A1 1.90382 -0.00231 0.00000 -0.02199 -0.02210 1.88172 A2 2.33823 0.00067 0.00000 0.05550 0.05542 2.39365 A3 2.04072 0.00166 0.00000 -0.03420 -0.03428 2.00644 A4 1.87962 -0.00046 0.00000 -0.00204 -0.00275 1.87688 A5 1.73596 -0.00029 0.00000 0.08099 0.08318 1.81914 A6 2.09234 0.00143 0.00000 -0.00363 -0.00258 2.08976 A7 1.89323 0.00078 0.00000 0.00962 0.00446 1.89769 A8 2.19810 -0.00136 0.00000 0.00062 0.00048 2.19858 A9 1.54338 0.00041 0.00000 -0.06930 -0.06778 1.47560 A10 1.84754 0.00502 0.00000 0.01756 0.01835 1.86590 A11 1.84615 0.00185 0.00000 -0.00091 -0.00412 1.84203 A12 2.21091 -0.00284 0.00000 -0.02880 -0.02912 2.18179 A13 1.72135 -0.00071 0.00000 -0.01831 -0.01735 1.70400 A14 2.11529 -0.00189 0.00000 0.01484 0.01463 2.12992 A15 1.59491 -0.00178 0.00000 0.01056 0.01231 1.60722 A16 1.89672 0.00293 0.00000 0.02918 0.02876 1.92549 A17 2.37230 -0.00228 0.00000 -0.04412 -0.04390 2.32840 A18 2.01389 -0.00063 0.00000 0.01475 0.01490 2.02879 A19 1.89674 -0.00517 0.00000 -0.02344 -0.02362 1.87312 A20 1.99441 -0.00436 0.00000 -0.01365 -0.01382 1.98059 A21 1.87061 0.00086 0.00000 -0.00782 -0.00790 1.86271 A22 1.93160 -0.00003 0.00000 0.02186 0.02208 1.95368 A23 1.91751 0.00125 0.00000 0.00544 0.00612 1.92363 A24 1.90585 0.00315 0.00000 0.00928 0.00860 1.91444 A25 1.83706 -0.00062 0.00000 -0.01576 -0.01571 1.82135 A26 1.76144 -0.00033 0.00000 0.03469 0.03348 1.79492 A27 1.60742 -0.00104 0.00000 -0.01210 -0.01266 1.59475 A28 1.68886 0.00103 0.00000 0.03232 0.03412 1.72298 A29 2.08999 0.00082 0.00000 -0.00515 -0.00501 2.08498 A30 2.02936 -0.00090 0.00000 -0.01749 -0.01892 2.01044 A31 2.09661 0.00024 0.00000 0.00188 0.00170 2.09831 A32 1.73275 0.00246 0.00000 -0.03052 -0.03143 1.70132 A33 1.61738 -0.00308 0.00000 0.03858 0.03707 1.65445 A34 1.70349 0.00067 0.00000 0.01774 0.01963 1.72312 A35 2.08749 0.00093 0.00000 -0.00607 -0.00501 2.08248 A36 2.03233 -0.00268 0.00000 0.00188 0.00175 2.03408 A37 2.09757 0.00181 0.00000 -0.00613 -0.00720 2.09037 A38 1.98909 -0.00338 0.00000 -0.02749 -0.02825 1.96084 A39 1.90483 0.00192 0.00000 0.00832 0.00932 1.91416 A40 1.91102 0.00266 0.00000 -0.00563 -0.00641 1.90461 A41 1.87123 0.00032 0.00000 0.03151 0.03190 1.90313 A42 1.91360 0.00020 0.00000 -0.00607 -0.00641 1.90719 A43 1.87006 -0.00171 0.00000 0.00182 0.00173 1.87179 A44 2.05717 0.00245 0.00000 0.00165 0.00069 2.05786 A45 2.10267 -0.00031 0.00000 0.01671 0.01712 2.11979 A46 2.10991 -0.00220 0.00000 -0.02060 -0.02028 2.08963 A47 2.04984 0.00366 0.00000 0.02338 0.02304 2.07287 A48 2.10417 -0.00012 0.00000 -0.00060 -0.00072 2.10345 A49 2.11648 -0.00365 0.00000 -0.02860 -0.02893 2.08754 D1 0.02507 -0.00072 0.00000 0.02772 0.02798 0.05305 D2 1.99691 -0.00013 0.00000 0.07142 0.06871 2.06562 D3 -2.65171 0.00047 0.00000 0.03701 0.03686 -2.61486 D4 -3.08343 -0.00133 0.00000 0.05579 0.05688 -3.02655 D5 -1.11159 -0.00074 0.00000 0.09948 0.09761 -1.01398 D6 0.52297 -0.00014 0.00000 0.06507 0.06576 0.58873 D7 -0.01969 0.00060 0.00000 -0.01023 -0.01132 -0.03102 D8 3.09519 0.00108 0.00000 -0.03098 -0.03111 3.06408 D9 -0.01944 0.00044 0.00000 -0.03307 -0.03325 -0.05269 D10 1.79606 0.00214 0.00000 -0.04720 -0.04731 1.74875 D11 -2.67226 -0.00004 0.00000 -0.04758 -0.04806 -2.72032 D12 -1.88294 0.00063 0.00000 -0.12868 -0.12963 -2.01257 D13 -0.06744 0.00234 0.00000 -0.14281 -0.14369 -0.21113 D14 1.74742 0.00016 0.00000 -0.14319 -0.14444 1.60298 D15 2.62144 0.00013 0.00000 -0.04459 -0.04397 2.57747 D16 -1.84625 0.00184 0.00000 -0.05872 -0.05803 -1.90427 D17 -0.03139 -0.00034 0.00000 -0.05911 -0.05878 -0.09016 D18 -0.84968 0.00298 0.00000 0.12104 0.11987 -0.72981 D19 -2.95417 0.00232 0.00000 0.12347 0.12234 -2.83183 D20 1.21840 0.00095 0.00000 0.12024 0.11886 1.33726 D21 1.11153 0.00260 0.00000 0.15667 0.15655 1.26808 D22 -0.99297 0.00194 0.00000 0.15910 0.15902 -0.83395 D23 -3.10358 0.00057 0.00000 0.15587 0.15554 -2.94804 D24 -2.94489 0.00147 0.00000 0.13173 0.13243 -2.81246 D25 1.23380 0.00081 0.00000 0.13416 0.13491 1.36871 D26 -0.87681 -0.00056 0.00000 0.13093 0.13143 -0.74539 D27 0.00815 -0.00018 0.00000 0.02726 0.02689 0.03503 D28 3.12262 0.00130 0.00000 0.01824 0.01747 3.14009 D29 -1.89786 -0.00322 0.00000 0.03015 0.03292 -1.86493 D30 1.21662 -0.00174 0.00000 0.02113 0.02350 1.24012 D31 2.69387 -0.00022 0.00000 0.02572 0.02605 2.71992 D32 -0.47485 0.00126 0.00000 0.01670 0.01664 -0.45821 D33 -1.00768 -0.00402 0.00000 0.11657 0.11611 -0.89157 D34 1.10150 -0.00349 0.00000 0.11375 0.11297 1.21447 D35 -3.07557 -0.00330 0.00000 0.11738 0.11643 -2.95914 D36 0.89946 0.00158 0.00000 0.12869 0.12864 1.02810 D37 3.00863 0.00212 0.00000 0.12587 0.12550 3.13413 D38 -1.16844 0.00231 0.00000 0.12949 0.12896 -1.03948 D39 3.02617 -0.00078 0.00000 0.14360 0.14366 -3.11336 D40 -1.14784 -0.00024 0.00000 0.14079 0.14052 -1.00732 D41 0.95827 -0.00006 0.00000 0.14441 0.14398 1.10225 D42 0.00750 -0.00026 0.00000 -0.01023 -0.00901 -0.00150 D43 -3.11321 -0.00136 0.00000 -0.00219 -0.00030 -3.11350 D44 1.17342 -0.00032 0.00000 -0.02849 -0.03039 1.14303 D45 -0.55122 0.00088 0.00000 -0.03377 -0.03418 -0.58539 D46 2.97532 0.00041 0.00000 0.02263 0.02130 2.99662 D47 -2.98089 -0.00093 0.00000 -0.03605 -0.03701 -3.01790 D48 1.57765 0.00028 0.00000 -0.04133 -0.04080 1.53686 D49 -1.17899 -0.00020 0.00000 0.01506 0.01468 -1.16431 D50 -0.98653 -0.00120 0.00000 -0.04790 -0.04891 -1.03544 D51 -2.71117 0.00000 0.00000 -0.05318 -0.05270 -2.76387 D52 0.81537 -0.00047 0.00000 0.00321 0.00278 0.81815 D53 -0.03235 -0.00026 0.00000 0.01353 0.01345 -0.01890 D54 2.05867 -0.00069 0.00000 0.04163 0.04193 2.10061 D55 -2.18259 -0.00013 0.00000 0.04538 0.04569 -2.13690 D56 -2.13530 0.00070 0.00000 0.02899 0.02855 -2.10675 D57 -0.04428 0.00027 0.00000 0.05709 0.05704 0.01275 D58 1.99764 0.00083 0.00000 0.06084 0.06079 2.05843 D59 2.14138 -0.00101 0.00000 0.03966 0.03917 2.18055 D60 -2.05079 -0.00145 0.00000 0.06777 0.06766 -1.98313 D61 -0.00887 -0.00088 0.00000 0.07152 0.07141 0.06255 D62 -1.20702 0.00112 0.00000 -0.00162 0.00064 -1.20637 D63 1.76074 0.00053 0.00000 -0.01809 -0.01680 1.74394 D64 0.60546 0.00026 0.00000 0.03066 0.03117 0.63663 D65 -2.70997 -0.00033 0.00000 0.01418 0.01373 -2.69624 D66 -2.93601 0.00051 0.00000 -0.03228 -0.03177 -2.96778 D67 0.03175 -0.00008 0.00000 -0.04875 -0.04922 -0.01747 D68 -1.12580 0.00076 0.00000 -0.01924 -0.01720 -1.14299 D69 3.04752 0.00023 0.00000 -0.03466 -0.03313 3.01439 D70 1.02304 0.00197 0.00000 -0.05093 -0.04951 0.97354 D71 0.59264 -0.00116 0.00000 0.00637 0.00637 0.59901 D72 -1.51723 -0.00169 0.00000 -0.00905 -0.00956 -1.52679 D73 2.74148 0.00005 0.00000 -0.02532 -0.02594 2.71554 D74 -2.92969 -0.00060 0.00000 -0.02345 -0.02301 -2.95270 D75 1.24363 -0.00113 0.00000 -0.03887 -0.03894 1.20469 D76 -0.78084 0.00061 0.00000 -0.05514 -0.05533 -0.83617 D77 1.20656 -0.00085 0.00000 -0.04614 -0.04867 1.15790 D78 -1.76660 0.00018 0.00000 -0.00512 -0.00639 -1.77299 D79 -0.57801 -0.00205 0.00000 -0.03244 -0.03307 -0.61108 D80 2.73202 -0.00102 0.00000 0.00858 0.00920 2.74122 D81 2.95868 -0.00164 0.00000 -0.00324 -0.00471 2.95397 D82 -0.01448 -0.00061 0.00000 0.03778 0.03756 0.02308 D83 -0.02693 0.00019 0.00000 0.00257 0.00248 -0.02445 D84 2.94498 -0.00048 0.00000 -0.03584 -0.03657 2.90840 D85 -2.99392 0.00058 0.00000 0.01521 0.01575 -2.97818 D86 -0.02202 -0.00009 0.00000 -0.02321 -0.02331 -0.04533 Item Value Threshold Converged? Maximum Force 0.027267 0.000450 NO RMS Force 0.003514 0.000300 NO Maximum Displacement 0.470536 0.001800 NO RMS Displacement 0.096938 0.001200 NO Predicted change in Energy=-1.037642D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048806 1.281396 -1.054049 2 6 0 0.907015 0.185341 -0.742316 3 6 0 1.053315 0.134838 0.660397 4 6 0 0.243872 1.250158 1.220208 5 8 0 -0.410515 1.928897 0.202181 6 8 0 0.028813 1.643587 2.357444 7 8 0 -0.615654 1.715873 -2.036388 8 6 0 -1.507136 -1.175461 0.666053 9 6 0 -0.203418 -1.486223 1.313324 10 6 0 -0.102919 -1.599437 -1.396631 11 6 0 -1.462089 -1.252452 -0.884615 12 1 0 -2.255310 -1.915535 1.071408 13 1 0 -1.905942 -0.172989 0.984310 14 1 0 -2.196906 -2.020428 -1.246448 15 1 0 -1.777902 -0.261516 -1.312019 16 6 0 0.643588 -2.421907 0.730329 17 6 0 0.705129 -2.468136 -0.658405 18 1 0 0.056285 -1.493453 -2.481186 19 1 0 -0.163053 -1.301771 2.400411 20 1 0 1.512755 -3.030514 -1.147732 21 1 0 1.377209 -2.982852 1.327757 22 1 0 1.664160 -0.098934 -1.477295 23 1 0 1.920480 -0.272849 1.186077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487315 0.000000 3 C 2.338501 1.411225 0.000000 4 C 2.293225 2.329183 1.487456 0.000000 5 O 1.458837 2.380745 2.360383 1.387547 0.000000 6 O 3.431543 3.536415 2.491163 1.222432 2.218010 7 O 1.214528 2.517076 3.543696 3.400161 2.258020 8 C 3.334909 3.108602 2.876252 3.042490 3.324875 9 C 3.645281 2.872777 2.152564 2.774261 3.597301 10 C 2.901635 2.152563 2.928473 3.884367 3.885866 11 C 2.906280 2.774915 3.261732 3.688312 3.522487 12 H 4.427934 4.207562 3.914073 4.036046 4.351837 13 H 3.117546 3.319994 2.992804 2.588956 2.695543 14 H 3.943779 3.841079 4.341102 4.768493 4.570218 15 H 2.331716 2.780831 3.473228 3.575599 2.993403 16 C 4.168676 3.005964 2.590311 3.726100 4.507723 17 C 3.844989 2.662469 2.938698 4.191379 4.617269 18 H 3.122107 2.562373 3.676267 4.611172 4.373882 19 H 4.314984 3.637757 2.563405 2.840917 3.915439 20 H 4.586918 3.297425 3.674217 5.053847 5.487895 21 H 5.088254 3.813624 3.204726 4.383423 5.346790 22 H 2.240245 1.092829 2.235511 3.333736 3.352166 23 H 3.363321 2.226151 1.092943 2.265332 3.353994 6 7 8 9 10 6 O 0.000000 7 O 4.441432 0.000000 8 C 3.628632 4.056814 0.000000 9 C 3.307541 4.652304 1.488359 0.000000 10 C 4.962623 3.415182 2.531056 2.714181 0.000000 11 C 4.595735 3.294539 1.553232 2.543588 1.493285 12 H 4.420233 5.053118 1.127736 2.110235 3.289973 13 H 2.988096 3.789097 1.124848 2.175183 3.309762 14 H 5.600613 4.133317 2.201684 3.288131 2.141161 15 H 4.512050 2.405328 2.195764 3.297171 2.145404 16 C 4.421956 5.134359 2.486639 1.390254 2.399518 17 C 5.143833 4.598831 2.884322 2.382714 1.397340 18 H 5.766637 3.308946 3.528529 3.803394 1.101289 19 H 2.951913 5.384813 2.197842 1.103362 3.809166 20 H 6.027899 5.277124 3.981304 3.374446 2.172634 21 H 4.927714 6.112855 3.467559 2.176807 3.395130 22 H 4.518402 2.967097 3.976175 3.633177 2.319609 23 H 2.936533 4.557551 3.582413 2.449370 3.538978 11 12 13 14 15 11 C 0.000000 12 H 2.212444 0.000000 13 H 2.203435 1.779358 0.000000 14 H 1.122794 2.320964 2.911009 0.000000 15 H 1.124440 2.940140 2.301599 1.809319 0.000000 16 C 2.899921 2.962491 3.409141 3.483854 3.834330 17 C 2.495174 3.473013 3.844984 2.994670 3.385532 18 H 2.216434 4.259407 4.195667 2.622814 2.499772 19 H 3.532891 2.553526 2.513394 4.237052 4.179952 20 H 3.475692 4.512879 4.939488 3.845986 4.303808 21 H 3.993806 3.794743 4.335017 4.508558 4.932425 22 H 3.384569 5.015793 4.337120 4.318942 3.449861 23 H 4.085237 4.488741 3.833039 5.091570 4.463031 16 17 18 19 20 16 C 0.000000 17 C 1.390865 0.000000 18 H 3.394227 2.166457 0.000000 19 H 2.166691 3.386813 4.890280 0.000000 20 H 2.157073 1.099077 2.502391 4.287914 0.000000 21 H 1.099900 2.159042 4.297812 2.519728 2.479655 22 H 3.363239 2.683923 2.353240 4.452205 2.953930 23 H 2.540987 3.114238 4.291144 2.621907 3.635605 21 22 23 21 H 0.000000 22 H 4.033316 0.000000 23 H 2.767550 2.681324 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 -1.311064 -1.220621 -0.296063 2 6 0 -0.228299 -0.628710 -1.126343 3 6 0 -0.345469 0.775001 -1.040177 4 6 0 -1.549287 1.058713 -0.213826 5 8 0 -2.120586 -0.126027 0.228095 6 8 0 -2.086970 2.090702 0.160655 7 8 0 -1.641381 -2.327566 0.078960 8 6 0 0.862120 0.502368 1.556017 9 6 0 1.137194 1.390541 0.393822 10 6 0 1.586260 -1.232785 -0.138418 11 6 0 1.130745 -0.999410 1.264416 12 1 0 1.519606 0.859162 2.399935 13 1 0 -0.185446 0.631453 1.944896 14 1 0 1.910709 -1.388289 1.972298 15 1 0 0.189261 -1.585133 1.451237 16 6 0 2.167042 1.069705 -0.483267 17 6 0 2.385836 -0.274310 -0.766562 18 1 0 1.620173 -2.280171 -0.477046 19 1 0 0.822034 2.440365 0.520125 20 1 0 3.032529 -0.553104 -1.610382 21 1 0 2.676055 1.842347 -1.078002 22 1 0 0.170985 -1.188559 -1.975706 23 1 0 0.025127 1.482109 -1.786622 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211944 0.8798612 0.6725923 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2496086468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998813 -0.041620 0.000022 -0.025310 Ang= -5.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.453404342504E-01 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9990 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 -0.003057706 0.006006366 0.030101368 2 6 0.000461554 0.000461689 -0.007679052 3 6 -0.004023146 -0.001801822 -0.001301706 4 6 -0.000006861 -0.004706569 0.008427638 5 8 0.003601070 -0.008860837 -0.032782983 6 8 0.001169396 0.000963683 0.003578238 7 8 0.000744412 0.003675264 -0.003290113 8 6 -0.004057141 -0.000670376 -0.016334945 9 6 -0.005559618 0.006023559 0.005729885 10 6 -0.006408962 -0.001160888 0.005058922 11 6 0.003699262 0.002758798 0.018886404 12 1 0.000992741 -0.001157538 -0.003862459 13 1 0.004723333 0.000739768 -0.001377926 14 1 0.001024061 -0.000117393 0.001123060 15 1 -0.003217849 -0.002702159 0.000034600 16 6 0.005914834 -0.005195860 -0.002790656 17 6 0.003028347 0.000752137 -0.004645257 18 1 -0.000979345 0.000802640 -0.000391003 19 1 0.000971220 0.001327156 0.000111937 20 1 -0.000870530 -0.001903043 -0.001397003 21 1 -0.000654938 0.000021515 0.001351031 22 1 0.002770669 0.002493272 0.000226166 23 1 -0.000264805 0.002250638 0.001223854 ------------------------------------------------------------------- Cartesian Forces: Max 0.032782983 RMS 0.006976028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025589409 RMS 0.003092800 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06852 -0.00018 0.00173 0.00573 0.00602 Eigenvalues --- 0.00915 0.01102 0.01215 0.01411 0.01619 Eigenvalues --- 0.02002 0.02173 0.02312 0.02427 0.02764 Eigenvalues --- 0.02998 0.03177 0.03484 0.03576 0.03986 Eigenvalues --- 0.04313 0.04478 0.04621 0.04830 0.05098 Eigenvalues --- 0.06767 0.07057 0.07421 0.07597 0.08186 Eigenvalues --- 0.09215 0.09636 0.09949 0.11035 0.12321 Eigenvalues --- 0.13457 0.14489 0.15006 0.16725 0.25434 Eigenvalues --- 0.26233 0.26686 0.28248 0.29323 0.31949 Eigenvalues --- 0.32046 0.33038 0.33227 0.35040 0.36191 Eigenvalues --- 0.36653 0.38120 0.38716 0.38823 0.39237 Eigenvalues --- 0.40375 0.40896 0.43497 0.45856 0.59910 Eigenvalues --- 0.77695 1.06571 1.08139 Eigenvectors required to have negative eigenvalues: R8 R5 R16 D15 D11 1 -0.51434 -0.46813 0.17815 -0.17073 0.15902 D3 R23 D79 D64 D31 1 0.14745 -0.14715 -0.14630 0.14433 -0.14332 RFO step: Lambda0=2.217516820D-04 Lambda=-7.76236254D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13170548 RMS(Int)= 0.00987148 Iteration 2 RMS(Cart)= 0.01288253 RMS(Int)= 0.00277219 Iteration 3 RMS(Cart)= 0.00011639 RMS(Int)= 0.00277116 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00277116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81062 -0.00316 0.00000 0.00770 0.00751 2.81812 R2 2.75680 -0.02559 0.00000 -0.07960 -0.07933 2.67747 R3 2.29513 0.00363 0.00000 0.00933 0.00933 2.30445 R4 2.66683 0.00123 0.00000 -0.00842 -0.00947 2.65736 R5 4.06775 0.00312 0.00000 -0.02290 -0.02305 4.04471 R6 2.06515 0.00112 0.00000 0.00039 0.00039 2.06554 R7 2.81089 -0.00065 0.00000 -0.00075 -0.00079 2.81010 R8 4.06776 -0.00286 0.00000 0.07644 0.07618 4.14394 R9 2.06536 -0.00046 0.00000 0.00000 0.00000 2.06537 R10 2.62208 0.00876 0.00000 0.02831 0.02864 2.65073 R11 2.31006 0.00343 0.00000 -0.00160 -0.00160 2.30847 R12 2.81259 -0.00007 0.00000 -0.00265 -0.00260 2.80999 R13 2.93518 -0.01845 0.00000 -0.04217 -0.04161 2.89357 R14 2.13111 -0.00129 0.00000 -0.00045 -0.00045 2.13067 R15 2.12566 -0.00141 0.00000 -0.00085 -0.00085 2.12481 R16 2.62720 0.00757 0.00000 0.00311 0.00332 2.63052 R17 2.08505 0.00037 0.00000 -0.00232 -0.00232 2.08273 R18 2.82190 -0.00111 0.00000 0.00306 0.00346 2.82536 R19 2.64059 0.00010 0.00000 0.00108 0.00099 2.64158 R20 2.08113 0.00032 0.00000 0.00054 0.00054 2.08168 R21 2.12177 -0.00095 0.00000 0.00070 0.00070 2.12247 R22 2.12488 -0.00149 0.00000 0.00058 0.00058 2.12546 R23 2.62835 0.00170 0.00000 0.00813 0.00826 2.63661 R24 2.07851 0.00029 0.00000 0.00000 0.00000 2.07851 R25 2.07695 0.00096 0.00000 0.00040 0.00040 2.07735 A1 1.88172 0.00526 0.00000 0.01563 0.01520 1.89692 A2 2.39365 -0.00218 0.00000 -0.03075 -0.03048 2.36317 A3 2.00644 -0.00303 0.00000 0.01558 0.01568 2.02212 A4 1.87688 -0.00184 0.00000 -0.00922 -0.00898 1.86790 A5 1.81914 0.00169 0.00000 -0.12450 -0.11931 1.69983 A6 2.08976 -0.00044 0.00000 0.01014 0.01241 2.10217 A7 1.89769 -0.00234 0.00000 0.01576 0.00110 1.89879 A8 2.19858 0.00136 0.00000 -0.00323 -0.00503 2.19356 A9 1.47560 0.00263 0.00000 0.10123 0.10655 1.58214 A10 1.86590 -0.00129 0.00000 0.00272 0.00289 1.86879 A11 1.84203 0.00083 0.00000 0.02578 0.01307 1.85510 A12 2.18179 0.00162 0.00000 0.01027 0.01088 2.19267 A13 1.70400 0.00002 0.00000 0.07140 0.07596 1.77996 A14 2.12992 -0.00055 0.00000 -0.03150 -0.03193 2.09799 A15 1.60722 -0.00039 0.00000 -0.05109 -0.04580 1.56142 A16 1.92549 -0.00557 0.00000 -0.01759 -0.01807 1.90742 A17 2.32840 0.00132 0.00000 0.01831 0.01816 2.34656 A18 2.02879 0.00430 0.00000 0.00052 0.00040 2.02919 A19 1.87312 0.00348 0.00000 0.01012 0.01006 1.88319 A20 1.98059 0.00284 0.00000 0.00491 0.00367 1.98426 A21 1.86271 0.00029 0.00000 0.01170 0.01201 1.87473 A22 1.95368 -0.00209 0.00000 -0.01791 -0.01734 1.93633 A23 1.92363 -0.00275 0.00000 -0.01756 -0.01527 1.90837 A24 1.91444 -0.00084 0.00000 0.00636 0.00489 1.91934 A25 1.82135 0.00249 0.00000 0.01277 0.01266 1.83401 A26 1.79492 -0.00085 0.00000 -0.06414 -0.06757 1.72735 A27 1.59475 0.00102 0.00000 0.03363 0.03087 1.62563 A28 1.72298 -0.00074 0.00000 -0.02331 -0.01836 1.70462 A29 2.08498 -0.00156 0.00000 0.00403 0.00556 2.09054 A30 2.01044 0.00149 0.00000 0.01623 0.01428 2.02472 A31 2.09831 0.00027 0.00000 0.00289 0.00235 2.10065 A32 1.70132 -0.00093 0.00000 0.06631 0.06259 1.76391 A33 1.65445 0.00154 0.00000 -0.03727 -0.03960 1.61485 A34 1.72312 -0.00014 0.00000 -0.03698 -0.03146 1.69166 A35 2.08248 0.00078 0.00000 -0.00400 -0.00219 2.08029 A36 2.03408 0.00037 0.00000 -0.01751 -0.01745 2.01662 A37 2.09037 -0.00136 0.00000 0.02538 0.02410 2.11447 A38 1.96084 0.00261 0.00000 0.01304 0.01206 1.97290 A39 1.91416 -0.00109 0.00000 0.00044 0.00267 1.91683 A40 1.90461 -0.00115 0.00000 0.00617 0.00460 1.90921 A41 1.90313 -0.00076 0.00000 -0.01844 -0.01816 1.88497 A42 1.90719 0.00057 0.00000 -0.00702 -0.00681 1.90038 A43 1.87179 -0.00030 0.00000 0.00548 0.00522 1.87702 A44 2.05786 -0.00242 0.00000 0.00591 0.00480 2.06266 A45 2.11979 -0.00015 0.00000 -0.01177 -0.01151 2.10828 A46 2.08963 0.00273 0.00000 0.01180 0.01175 2.10139 A47 2.07287 -0.00193 0.00000 -0.00792 -0.00936 2.06352 A48 2.10345 0.00019 0.00000 -0.00101 -0.00035 2.10310 A49 2.08754 0.00200 0.00000 0.01386 0.01396 2.10150 D1 0.05305 -0.00033 0.00000 -0.02191 -0.02078 0.03227 D2 2.06562 -0.00297 0.00000 -0.06646 -0.07335 1.99227 D3 -2.61486 0.00100 0.00000 -0.01608 -0.01560 -2.63046 D4 -3.02655 -0.00126 0.00000 -0.03365 -0.03146 -3.05801 D5 -1.01398 -0.00390 0.00000 -0.07820 -0.08403 -1.09801 D6 0.58873 0.00007 0.00000 -0.02782 -0.02628 0.56245 D7 -0.03102 -0.00017 0.00000 0.00463 0.00239 -0.02862 D8 3.06408 0.00048 0.00000 0.01155 0.00885 3.07294 D9 -0.05269 0.00083 0.00000 0.02990 0.03012 -0.02258 D10 1.74875 0.00071 0.00000 0.11946 0.12103 1.86979 D11 -2.72032 0.00160 0.00000 0.07791 0.07645 -2.64387 D12 -2.01257 0.00091 0.00000 0.17134 0.17030 -1.84227 D13 -0.21113 0.00078 0.00000 0.26090 0.26122 0.05010 D14 1.60298 0.00167 0.00000 0.21935 0.21664 1.81962 D15 2.57747 -0.00132 0.00000 0.02808 0.03056 2.60802 D16 -1.90427 -0.00144 0.00000 0.11765 0.12148 -1.78280 D17 -0.09016 -0.00055 0.00000 0.07610 0.07689 -0.01327 D18 -0.72981 -0.00054 0.00000 -0.17732 -0.17888 -0.90869 D19 -2.83183 -0.00149 0.00000 -0.17729 -0.17829 -3.01012 D20 1.33726 -0.00042 0.00000 -0.18780 -0.18999 1.14727 D21 1.26808 -0.00283 0.00000 -0.24177 -0.24200 1.02607 D22 -0.83395 -0.00378 0.00000 -0.24174 -0.24141 -1.07536 D23 -2.94804 -0.00271 0.00000 -0.25225 -0.25311 3.08203 D24 -2.81246 -0.00076 0.00000 -0.20771 -0.20509 -3.01754 D25 1.36871 -0.00171 0.00000 -0.20767 -0.20449 1.16422 D26 -0.74539 -0.00064 0.00000 -0.21818 -0.21620 -0.96158 D27 0.03503 -0.00086 0.00000 -0.02771 -0.02932 0.00571 D28 3.14009 0.00070 0.00000 0.01652 0.01335 -3.12974 D29 -1.86493 -0.00144 0.00000 -0.08226 -0.07395 -1.93888 D30 1.24012 0.00012 0.00000 -0.03803 -0.03128 1.20885 D31 2.71992 -0.00086 0.00000 -0.06048 -0.05914 2.66078 D32 -0.45821 0.00069 0.00000 -0.01625 -0.01646 -0.47467 D33 -0.89157 0.00218 0.00000 -0.22489 -0.22486 -1.11643 D34 1.21447 0.00071 0.00000 -0.22178 -0.22232 0.99214 D35 -2.95914 0.00109 0.00000 -0.21514 -0.21644 3.10760 D36 1.02810 0.00101 0.00000 -0.19111 -0.18963 0.83847 D37 3.13413 -0.00046 0.00000 -0.18799 -0.18709 2.94704 D38 -1.03948 -0.00008 0.00000 -0.18135 -0.18121 -1.22069 D39 -3.11336 0.00038 0.00000 -0.22324 -0.22264 2.94719 D40 -1.00732 -0.00110 0.00000 -0.22013 -0.22010 -1.22742 D41 1.10225 -0.00071 0.00000 -0.21348 -0.21422 0.88803 D42 -0.00150 0.00054 0.00000 0.01375 0.01614 0.01464 D43 -3.11350 -0.00069 0.00000 -0.02257 -0.01833 -3.13184 D44 1.14303 0.00033 0.00000 0.02137 0.01539 1.15842 D45 -0.58539 0.00013 0.00000 0.01899 0.01816 -0.56723 D46 2.99662 -0.00045 0.00000 -0.03542 -0.03808 2.95854 D47 -3.01790 -0.00116 0.00000 0.01053 0.00688 -3.01102 D48 1.53686 -0.00136 0.00000 0.00815 0.00965 1.54650 D49 -1.16431 -0.00194 0.00000 -0.04626 -0.04660 -1.21091 D50 -1.03544 0.00091 0.00000 0.02339 0.01989 -1.01556 D51 -2.76387 0.00071 0.00000 0.02101 0.02266 -2.74121 D52 0.81815 0.00013 0.00000 -0.03340 -0.03359 0.78456 D53 -0.01890 0.00030 0.00000 0.00276 0.00269 -0.01621 D54 2.10061 0.00032 0.00000 -0.01164 -0.01049 2.09012 D55 -2.13690 -0.00133 0.00000 -0.00120 0.00009 -2.13681 D56 -2.10675 -0.00001 0.00000 -0.00306 -0.00427 -2.11102 D57 0.01275 0.00000 0.00000 -0.01747 -0.01745 -0.00469 D58 2.05843 -0.00165 0.00000 -0.00702 -0.00687 2.05156 D59 2.18055 -0.00099 0.00000 -0.01222 -0.01366 2.16689 D60 -1.98313 -0.00098 0.00000 -0.02662 -0.02684 -2.00997 D61 0.06255 -0.00263 0.00000 -0.01618 -0.01626 0.04628 D62 -1.20637 -0.00092 0.00000 0.01306 0.01947 -1.18691 D63 1.74394 0.00027 0.00000 0.04978 0.05351 1.79745 D64 0.63663 -0.00159 0.00000 -0.04085 -0.03983 0.59680 D65 -2.69624 -0.00040 0.00000 -0.00413 -0.00578 -2.70203 D66 -2.96778 -0.00071 0.00000 0.01973 0.02195 -2.94582 D67 -0.01747 0.00048 0.00000 0.05644 0.05600 0.03853 D68 -1.14299 -0.00041 0.00000 0.00001 0.00579 -1.13721 D69 3.01439 -0.00022 0.00000 0.00369 0.00723 3.02162 D70 0.97354 0.00025 0.00000 0.01154 0.01484 0.98837 D71 0.59901 0.00103 0.00000 -0.00521 -0.00406 0.59495 D72 -1.52679 0.00122 0.00000 -0.00153 -0.00262 -1.52941 D73 2.71554 0.00168 0.00000 0.00632 0.00499 2.72052 D74 -2.95270 0.00016 0.00000 0.01070 0.01301 -2.93969 D75 1.20469 0.00035 0.00000 0.01438 0.01445 1.21914 D76 -0.83617 0.00082 0.00000 0.02224 0.02206 -0.81411 D77 1.15790 0.00081 0.00000 0.04557 0.03933 1.19722 D78 -1.77299 -0.00078 0.00000 0.01732 0.01348 -1.75951 D79 -0.61108 0.00083 0.00000 -0.00885 -0.00969 -0.62077 D80 2.74122 -0.00077 0.00000 -0.03709 -0.03553 2.70569 D81 2.95397 0.00129 0.00000 -0.01486 -0.01749 2.93648 D82 0.02308 -0.00030 0.00000 -0.04310 -0.04334 -0.02026 D83 -0.02445 -0.00001 0.00000 0.03596 0.03572 0.01127 D84 2.90840 0.00135 0.00000 0.06214 0.05978 2.96818 D85 -2.97818 -0.00086 0.00000 0.00256 0.00445 -2.97373 D86 -0.04533 0.00050 0.00000 0.02874 0.02851 -0.01682 Item Value Threshold Converged? Maximum Force 0.025589 0.000450 NO RMS Force 0.003093 0.000300 NO Maximum Displacement 0.569280 0.001800 NO RMS Displacement 0.140295 0.001200 NO Predicted change in Energy=-4.764164D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088613 1.230207 -1.162024 2 6 0 1.004274 0.149326 -0.695981 3 6 0 0.986077 0.172116 0.709929 4 6 0 0.086715 1.284214 1.116957 5 8 0 -0.427391 1.907617 -0.029622 6 8 0 -0.272437 1.744938 2.189813 7 8 0 -0.327122 1.609531 -2.243860 8 6 0 -1.478108 -1.228486 0.762090 9 6 0 -0.156336 -1.590825 1.338931 10 6 0 -0.162990 -1.511762 -1.373811 11 6 0 -1.492727 -1.194010 -0.768664 12 1 0 -2.225277 -1.990628 1.125593 13 1 0 -1.839684 -0.245799 1.171804 14 1 0 -2.238438 -1.937500 -1.159343 15 1 0 -1.816518 -0.174461 -1.116130 16 6 0 0.678495 -2.470500 0.655612 17 6 0 0.671444 -2.436422 -0.739189 18 1 0 -0.070928 -1.307477 -2.452357 19 1 0 -0.050210 -1.454160 2.427396 20 1 0 1.426013 -2.992846 -1.313166 21 1 0 1.429459 -3.067124 1.194008 22 1 0 1.844234 -0.171283 -1.317594 23 1 0 1.805815 -0.139030 1.362422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491287 0.000000 3 C 2.330066 1.406213 0.000000 4 C 2.279622 2.327366 1.487039 0.000000 5 O 1.416855 2.363321 2.357285 1.402705 0.000000 6 O 3.410296 3.536069 2.499537 1.221588 2.230777 7 O 1.219463 2.510128 3.537728 3.401791 2.236461 8 C 3.493136 3.191639 2.834893 2.981319 3.400876 9 C 3.777962 2.918220 2.192877 2.893819 3.766365 10 C 2.761622 2.140367 2.915094 3.752834 3.683600 11 C 2.920992 2.836343 3.193275 3.491675 3.361728 12 H 4.578325 4.281067 3.893974 4.008737 4.445586 13 H 3.368037 3.425323 2.893597 2.460683 2.841689 14 H 3.930591 3.883907 4.282775 4.579009 4.397851 15 H 2.367430 2.870232 3.362908 3.276692 2.728594 16 C 4.164973 2.965877 2.661010 3.828958 4.567323 17 C 3.736663 2.607438 3.000567 4.198847 4.536695 18 H 2.851360 2.522536 3.647809 4.413810 4.041478 19 H 4.484309 3.665868 2.582316 3.038863 4.180998 20 H 4.432343 3.229864 3.781988 5.098279 5.394175 21 H 5.080926 3.754782 3.305086 4.554453 5.449148 22 H 2.251796 1.093035 2.228274 3.336822 3.337810 23 H 3.346105 2.227698 1.092945 2.245257 3.333730 6 7 8 9 10 6 O 0.000000 7 O 4.436077 0.000000 8 C 3.511878 4.291252 0.000000 9 C 3.444531 4.807061 1.486982 0.000000 10 C 4.828820 3.244441 2.524253 2.713902 0.000000 11 C 4.345010 3.375600 1.531212 2.526926 1.495115 12 H 4.347483 5.283687 1.127500 2.117988 3.275571 13 H 2.730502 4.170953 1.124400 2.161176 3.300624 14 H 5.351856 4.172617 2.184653 3.270582 2.129491 15 H 4.122808 2.583157 2.180184 3.284755 2.142179 16 C 4.585626 5.105375 2.490958 1.392012 2.397047 17 C 5.191699 4.430677 2.886784 2.391409 1.397863 18 H 5.559460 2.935650 3.509853 3.802821 1.101576 19 H 3.215596 5.593166 2.205236 1.102132 3.803316 20 H 6.132063 5.012140 3.981654 3.391623 2.173067 21 H 5.200387 6.064290 3.467144 2.171453 3.398344 22 H 4.522621 2.957035 4.059645 3.615868 2.414331 23 H 2.924559 4.540061 3.511619 2.440963 3.639720 11 12 13 14 15 11 C 0.000000 12 H 2.181614 0.000000 13 H 2.187441 1.787525 0.000000 14 H 1.123163 2.285592 2.907766 0.000000 15 H 1.124746 2.913910 2.289163 1.813337 0.000000 16 C 2.893474 2.980445 3.399554 3.476586 3.825697 17 C 2.495614 3.473779 3.841417 2.982091 3.383565 18 H 2.206629 4.231979 4.170156 2.601330 2.473119 19 H 3.516153 2.591024 2.497771 4.229262 4.161016 20 H 3.471503 4.503766 4.938230 3.816493 4.300713 21 H 3.987456 3.810593 4.318294 4.501975 4.923475 22 H 3.533072 5.083316 4.446785 4.451155 3.666293 23 H 4.066311 4.442320 3.652040 5.094093 4.389279 16 17 18 19 20 16 C 0.000000 17 C 1.395235 0.000000 18 H 3.402018 2.181875 0.000000 19 H 2.168681 3.393064 4.882001 0.000000 20 H 2.169727 1.099287 2.525679 4.305646 0.000000 21 H 1.099899 2.170166 4.317811 2.512433 2.508276 22 H 3.246365 2.615500 2.499294 4.388580 2.852393 23 H 2.684434 3.313846 4.409078 2.511686 3.930303 21 22 23 21 H 0.000000 22 H 3.855655 0.000000 23 H 2.956983 2.680485 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 -1.378247 -1.168647 -0.256947 2 6 0 -0.265551 -0.672018 -1.116716 3 6 0 -0.316564 0.732917 -1.085252 4 6 0 -1.476709 1.108735 -0.234304 5 8 0 -2.100700 -0.055118 0.238625 6 8 0 -1.974349 2.168590 0.114031 7 8 0 -1.755188 -2.262042 0.129697 8 6 0 0.967535 0.784347 1.441615 9 6 0 1.379174 1.382598 0.144015 10 6 0 1.352796 -1.331064 0.119320 11 6 0 0.962274 -0.746853 1.439002 12 1 0 1.687149 1.153958 2.226982 13 1 0 -0.038593 1.171275 1.761409 14 1 0 1.678032 -1.131580 2.214353 15 1 0 -0.064163 -1.117204 1.711620 16 6 0 2.309597 0.725424 -0.656067 17 6 0 2.302431 -0.669765 -0.664835 18 1 0 1.174046 -2.412209 0.006887 19 1 0 1.226356 2.469379 0.042779 20 1 0 2.904172 -1.224657 -1.398615 21 1 0 2.929632 1.283359 -1.373034 22 1 0 0.105541 -1.278068 -1.947208 23 1 0 0.019301 1.400259 -1.882985 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205600 0.8821352 0.6763791 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6420526499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997665 0.057101 -0.000045 0.037461 Ang= 7.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.495003442393E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9990 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 -0.001460750 0.000716566 0.005587757 2 6 -0.001722977 0.002511181 -0.007259089 3 6 0.001318162 -0.002641881 0.004803393 4 6 0.000383154 -0.001795103 0.005243723 5 8 -0.000607323 -0.000743345 -0.007445572 6 8 0.000072501 -0.000136884 -0.000601640 7 8 0.001837400 0.001567981 -0.001015137 8 6 -0.004317394 -0.000603415 -0.004951485 9 6 -0.000350800 0.004104019 0.001179455 10 6 -0.002405789 -0.002256092 0.003846087 11 6 0.006358483 0.002946170 0.005990350 12 1 0.000885523 -0.000676475 -0.001271840 13 1 0.002035876 0.000664214 -0.000524475 14 1 -0.000013531 0.000159683 0.000403432 15 1 -0.002988678 -0.001525126 -0.000139516 16 6 0.001032832 -0.002102670 -0.001017362 17 6 0.000311001 0.001119795 -0.001998811 18 1 0.000182275 -0.001132125 -0.000614569 19 1 -0.000020060 0.000369103 -0.000016111 20 1 -0.000002300 -0.000528650 -0.000088146 21 1 0.000092860 0.000343971 -0.000150242 22 1 0.000152958 0.000253326 -0.000339292 23 1 -0.000773426 -0.000614244 0.000379090 ------------------------------------------------------------------- Cartesian Forces: Max 0.007445572 RMS 0.002494314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005879821 RMS 0.001059051 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 13 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07051 0.00028 0.00312 0.00577 0.00634 Eigenvalues --- 0.00951 0.01023 0.01237 0.01440 0.01676 Eigenvalues --- 0.02060 0.02172 0.02329 0.02465 0.02798 Eigenvalues --- 0.02975 0.03176 0.03523 0.03635 0.04003 Eigenvalues --- 0.04383 0.04482 0.04655 0.04843 0.05375 Eigenvalues --- 0.06817 0.07094 0.07572 0.07629 0.08237 Eigenvalues --- 0.09225 0.09735 0.10024 0.11110 0.12342 Eigenvalues --- 0.13537 0.14554 0.15087 0.16828 0.25579 Eigenvalues --- 0.26254 0.26713 0.28288 0.29505 0.31976 Eigenvalues --- 0.32046 0.33115 0.33287 0.35429 0.36236 Eigenvalues --- 0.36662 0.38135 0.38931 0.39178 0.39308 Eigenvalues --- 0.40379 0.40922 0.43702 0.46003 0.60069 Eigenvalues --- 0.78023 1.06598 1.08155 Eigenvectors required to have negative eigenvalues: R8 R5 R16 D15 D11 1 0.51779 0.47183 -0.18506 0.16600 -0.15586 D3 D79 D64 R23 D45 1 -0.14842 0.14797 -0.14620 0.14577 0.14462 RFO step: Lambda0=2.949308659D-05 Lambda=-1.83438749D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02959174 RMS(Int)= 0.00072072 Iteration 2 RMS(Cart)= 0.00082348 RMS(Int)= 0.00018506 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00018506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81812 -0.00096 0.00000 -0.00495 -0.00503 2.81309 R2 2.67747 -0.00390 0.00000 -0.01513 -0.01506 2.66241 R3 2.30445 0.00076 0.00000 0.00284 0.00284 2.30729 R4 2.65736 0.00469 0.00000 0.00352 0.00347 2.66082 R5 4.04471 0.00134 0.00000 0.07025 0.07028 4.11499 R6 2.06554 0.00024 0.00000 -0.00076 -0.00076 2.06478 R7 2.81010 0.00025 0.00000 0.00001 0.00002 2.81012 R8 4.14394 -0.00326 0.00000 -0.04904 -0.04903 4.09491 R9 2.06537 -0.00018 0.00000 0.00032 0.00032 2.06569 R10 2.65073 0.00452 0.00000 0.01930 0.01943 2.67015 R11 2.30847 -0.00060 0.00000 -0.00239 -0.00239 2.30607 R12 2.80999 0.00002 0.00000 0.00506 0.00505 2.81504 R13 2.89357 -0.00588 0.00000 -0.01560 -0.01554 2.87803 R14 2.13067 -0.00054 0.00000 -0.00187 -0.00187 2.12880 R15 2.12481 -0.00027 0.00000 -0.00157 -0.00157 2.12323 R16 2.63052 0.00246 0.00000 0.00708 0.00703 2.63755 R17 2.08273 0.00003 0.00000 -0.00027 -0.00027 2.08246 R18 2.82536 -0.00107 0.00000 -0.01436 -0.01430 2.81105 R19 2.64158 -0.00120 0.00000 -0.00659 -0.00667 2.63491 R20 2.08168 0.00041 0.00000 0.00153 0.00153 2.08320 R21 2.12247 -0.00024 0.00000 0.00618 0.00618 2.12865 R22 2.12546 -0.00048 0.00000 -0.00107 -0.00107 2.12439 R23 2.63661 0.00005 0.00000 0.00635 0.00622 2.64283 R24 2.07851 -0.00020 0.00000 -0.00094 -0.00094 2.07757 R25 2.07735 0.00031 0.00000 0.00075 0.00075 2.07811 A1 1.89692 0.00133 0.00000 0.00692 0.00631 1.90323 A2 2.36317 -0.00103 0.00000 -0.00980 -0.00976 2.35341 A3 2.02212 -0.00029 0.00000 0.00430 0.00435 2.02647 A4 1.86790 -0.00015 0.00000 -0.00169 -0.00175 1.86615 A5 1.69983 0.00184 0.00000 0.03210 0.03218 1.73201 A6 2.10217 -0.00039 0.00000 0.00225 0.00223 2.10440 A7 1.89879 -0.00207 0.00000 -0.03362 -0.03365 1.86513 A8 2.19356 0.00028 0.00000 0.00076 0.00084 2.19440 A9 1.58214 0.00078 0.00000 0.00183 0.00165 1.58379 A10 1.86879 -0.00086 0.00000 0.00320 0.00307 1.87187 A11 1.85510 0.00060 0.00000 0.03140 0.03134 1.88644 A12 2.19267 0.00086 0.00000 0.00414 0.00439 2.19705 A13 1.77996 -0.00016 0.00000 -0.02827 -0.02808 1.75187 A14 2.09799 0.00018 0.00000 -0.00582 -0.00600 2.09199 A15 1.56142 -0.00066 0.00000 -0.00799 -0.00827 1.55315 A16 1.90742 -0.00109 0.00000 -0.00824 -0.00858 1.89883 A17 2.34656 0.00072 0.00000 0.01069 0.01077 2.35733 A18 2.02919 0.00036 0.00000 -0.00255 -0.00246 2.02673 A19 1.88319 0.00079 0.00000 0.00142 0.00105 1.88424 A20 1.98426 0.00019 0.00000 -0.00427 -0.00480 1.97946 A21 1.87473 -0.00009 0.00000 -0.00737 -0.00725 1.86748 A22 1.93633 -0.00056 0.00000 -0.00948 -0.00933 1.92701 A23 1.90837 -0.00057 0.00000 -0.00319 -0.00315 1.90521 A24 1.91934 0.00006 0.00000 0.00432 0.00446 1.92379 A25 1.83401 0.00103 0.00000 0.02187 0.02179 1.85580 A26 1.72735 0.00038 0.00000 0.02036 0.02018 1.74752 A27 1.62563 0.00018 0.00000 -0.00686 -0.00674 1.61888 A28 1.70462 -0.00055 0.00000 0.01012 0.01022 1.71484 A29 2.09054 -0.00072 0.00000 -0.00645 -0.00654 2.08400 A30 2.02472 0.00047 0.00000 -0.00533 -0.00541 2.01931 A31 2.10065 0.00023 0.00000 0.00285 0.00273 2.10339 A32 1.76391 -0.00050 0.00000 -0.02474 -0.02478 1.73913 A33 1.61485 0.00072 0.00000 -0.00002 0.00015 1.61500 A34 1.69166 0.00005 0.00000 0.02143 0.02153 1.71318 A35 2.08029 0.00025 0.00000 0.01138 0.01120 2.09149 A36 2.01662 0.00040 0.00000 0.00168 0.00195 2.01857 A37 2.11447 -0.00079 0.00000 -0.01209 -0.01218 2.10229 A38 1.97290 0.00160 0.00000 0.01195 0.01119 1.98409 A39 1.91683 -0.00103 0.00000 -0.01713 -0.01698 1.89985 A40 1.90921 -0.00052 0.00000 0.01192 0.01148 1.92069 A41 1.88497 -0.00054 0.00000 -0.00682 -0.00656 1.87840 A42 1.90038 0.00099 0.00000 0.02541 0.02515 1.92553 A43 1.87702 -0.00058 0.00000 -0.02734 -0.02728 1.84974 A44 2.06266 -0.00039 0.00000 -0.00269 -0.00283 2.05983 A45 2.10828 0.00022 0.00000 0.00026 0.00032 2.10860 A46 2.10139 0.00021 0.00000 0.00197 0.00203 2.10341 A47 2.06352 -0.00061 0.00000 -0.00040 -0.00059 2.06293 A48 2.10310 0.00044 0.00000 0.00247 0.00254 2.10564 A49 2.10150 0.00028 0.00000 -0.00004 -0.00001 2.10150 D1 0.03227 -0.00060 0.00000 -0.04257 -0.04266 -0.01039 D2 1.99227 -0.00217 0.00000 -0.06697 -0.06714 1.92513 D3 -2.63046 -0.00022 0.00000 -0.04509 -0.04520 -2.67566 D4 -3.05801 -0.00085 0.00000 -0.08018 -0.08007 -3.13808 D5 -1.09801 -0.00242 0.00000 -0.10457 -0.10454 -1.20255 D6 0.56245 -0.00047 0.00000 -0.08269 -0.08261 0.47984 D7 -0.02862 0.00023 0.00000 0.05337 0.05344 0.02482 D8 3.07294 0.00039 0.00000 0.08222 0.08250 -3.12775 D9 -0.02258 0.00072 0.00000 0.01521 0.01505 -0.00752 D10 1.86979 0.00043 0.00000 -0.00203 -0.00206 1.86773 D11 -2.64387 0.00042 0.00000 0.01416 0.01418 -2.62969 D12 -1.84227 -0.00046 0.00000 -0.00682 -0.00690 -1.84917 D13 0.05010 -0.00075 0.00000 -0.02406 -0.02401 0.02608 D14 1.81962 -0.00076 0.00000 -0.00787 -0.00778 1.81185 D15 2.60802 0.00007 0.00000 0.01836 0.01819 2.62622 D16 -1.78280 -0.00022 0.00000 0.00112 0.00108 -1.78172 D17 -0.01327 -0.00023 0.00000 0.01731 0.01732 0.00405 D18 -0.90869 -0.00017 0.00000 0.02284 0.02314 -0.88555 D19 -3.01012 -0.00053 0.00000 0.01520 0.01553 -2.99459 D20 1.14727 0.00015 0.00000 0.02476 0.02503 1.17229 D21 1.02607 -0.00013 0.00000 0.02524 0.02471 1.05078 D22 -1.07536 -0.00049 0.00000 0.01761 0.01710 -1.05826 D23 3.08203 0.00019 0.00000 0.02716 0.02660 3.10863 D24 -3.01754 -0.00007 0.00000 0.01736 0.01730 -3.00025 D25 1.16422 -0.00042 0.00000 0.00972 0.00968 1.17390 D26 -0.96158 0.00025 0.00000 0.01928 0.01918 -0.94240 D27 0.00571 -0.00057 0.00000 0.01745 0.01730 0.02301 D28 -3.12974 -0.00014 0.00000 0.03891 0.03893 -3.09082 D29 -1.93888 -0.00086 0.00000 -0.00661 -0.00660 -1.94549 D30 1.20885 -0.00043 0.00000 0.01485 0.01503 1.22387 D31 2.66078 -0.00002 0.00000 0.02177 0.02159 2.68237 D32 -0.47467 0.00041 0.00000 0.04323 0.04322 -0.43145 D33 -1.11643 0.00114 0.00000 0.02713 0.02773 -1.08870 D34 0.99214 0.00051 0.00000 0.02226 0.02271 1.01485 D35 3.10760 0.00070 0.00000 0.02532 0.02567 3.13327 D36 0.83847 0.00034 0.00000 0.03021 0.03010 0.86857 D37 2.94704 -0.00030 0.00000 0.02533 0.02508 2.97212 D38 -1.22069 -0.00010 0.00000 0.02840 0.02804 -1.19265 D39 2.94719 0.00034 0.00000 0.01902 0.01929 2.96648 D40 -1.22742 -0.00029 0.00000 0.01414 0.01427 -1.21315 D41 0.88803 -0.00010 0.00000 0.01721 0.01723 0.90526 D42 0.01464 0.00017 0.00000 -0.04424 -0.04409 -0.02945 D43 -3.13184 -0.00016 0.00000 -0.06127 -0.06105 3.09030 D44 1.15842 0.00032 0.00000 -0.03740 -0.03738 1.12105 D45 -0.56723 0.00005 0.00000 -0.04000 -0.03986 -0.60710 D46 2.95854 0.00002 0.00000 -0.01631 -0.01632 2.94222 D47 -3.01102 -0.00035 0.00000 -0.04929 -0.04932 -3.06034 D48 1.54650 -0.00062 0.00000 -0.05189 -0.05180 1.49470 D49 -1.21091 -0.00065 0.00000 -0.02820 -0.02826 -1.23917 D50 -1.01556 0.00053 0.00000 -0.03233 -0.03233 -1.04788 D51 -2.74121 0.00027 0.00000 -0.03493 -0.03481 -2.77602 D52 0.78456 0.00024 0.00000 -0.01124 -0.01127 0.77329 D53 -0.01621 0.00053 0.00000 0.06075 0.06084 0.04464 D54 2.09012 0.00018 0.00000 0.04793 0.04789 2.13801 D55 -2.13681 -0.00144 0.00000 0.01171 0.01171 -2.12510 D56 -2.11102 0.00093 0.00000 0.07523 0.07537 -2.03566 D57 -0.00469 0.00057 0.00000 0.06242 0.06241 0.05771 D58 2.05156 -0.00104 0.00000 0.02620 0.02623 2.07779 D59 2.16689 -0.00002 0.00000 0.04838 0.04842 2.21531 D60 -2.00997 -0.00037 0.00000 0.03556 0.03546 -1.97451 D61 0.04628 -0.00199 0.00000 -0.00066 -0.00071 0.04557 D62 -1.18691 -0.00087 0.00000 -0.01346 -0.01324 -1.20015 D63 1.79745 -0.00056 0.00000 -0.01660 -0.01648 1.78097 D64 0.59680 -0.00045 0.00000 0.00503 0.00506 0.60186 D65 -2.70203 -0.00014 0.00000 0.00189 0.00182 -2.70021 D66 -2.94582 -0.00037 0.00000 -0.02163 -0.02157 -2.96739 D67 0.03853 -0.00006 0.00000 -0.02477 -0.02481 0.01373 D68 -1.13721 -0.00079 0.00000 -0.04108 -0.04118 -1.17839 D69 3.02162 -0.00013 0.00000 -0.02237 -0.02230 2.99932 D70 0.98837 0.00032 0.00000 0.00016 0.00036 0.98873 D71 0.59495 -0.00017 0.00000 -0.05261 -0.05285 0.54210 D72 -1.52941 0.00049 0.00000 -0.03390 -0.03396 -1.56337 D73 2.72052 0.00094 0.00000 -0.01137 -0.01130 2.70922 D74 -2.93969 -0.00071 0.00000 -0.05301 -0.05321 -2.99290 D75 1.21914 -0.00005 0.00000 -0.03429 -0.03433 1.18481 D76 -0.81411 0.00040 0.00000 -0.01177 -0.01167 -0.82578 D77 1.19722 0.00060 0.00000 -0.00436 -0.00453 1.19269 D78 -1.75951 -0.00010 0.00000 -0.01665 -0.01676 -1.77627 D79 -0.62077 0.00071 0.00000 0.02224 0.02218 -0.59858 D80 2.70569 0.00001 0.00000 0.00995 0.00996 2.71565 D81 2.93648 0.00100 0.00000 0.01908 0.01897 2.95545 D82 -0.02026 0.00030 0.00000 0.00679 0.00674 -0.01351 D83 0.01127 -0.00012 0.00000 0.00215 0.00210 0.01337 D84 2.96818 0.00060 0.00000 0.01470 0.01457 2.98276 D85 -2.97373 -0.00043 0.00000 0.00543 0.00548 -2.96824 D86 -0.01682 0.00029 0.00000 0.01799 0.01796 0.00114 Item Value Threshold Converged? Maximum Force 0.005880 0.000450 NO RMS Force 0.001059 0.000300 NO Maximum Displacement 0.185992 0.001800 NO RMS Displacement 0.029635 0.001200 NO Predicted change in Energy=-1.017090D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099486 1.265070 -1.156789 2 6 0 1.003965 0.167795 -0.716440 3 6 0 0.984808 0.160991 0.691461 4 6 0 0.079235 1.257758 1.125458 5 8 0 -0.455626 1.887052 -0.021032 6 8 0 -0.262491 1.721125 2.201422 7 8 0 -0.253607 1.707954 -2.238427 8 6 0 -1.484620 -1.234386 0.758784 9 6 0 -0.153599 -1.564853 1.340373 10 6 0 -0.174925 -1.541453 -1.372527 11 6 0 -1.485479 -1.188812 -0.763523 12 1 0 -2.202279 -2.030591 1.105261 13 1 0 -1.864581 -0.263102 1.176681 14 1 0 -2.249020 -1.921688 -1.149201 15 1 0 -1.821252 -0.176400 -1.118563 16 6 0 0.685697 -2.455198 0.668852 17 6 0 0.667360 -2.447701 -0.729533 18 1 0 -0.094676 -1.378727 -2.459878 19 1 0 -0.057628 -1.417729 2.428272 20 1 0 1.413333 -3.020852 -1.299035 21 1 0 1.445900 -3.032666 1.214109 22 1 0 1.839729 -0.149393 -1.344722 23 1 0 1.803241 -0.158559 1.341812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488625 0.000000 3 C 2.327835 1.408048 0.000000 4 C 2.282349 2.331466 1.487049 0.000000 5 O 1.408885 2.360052 2.358343 1.412984 0.000000 6 O 3.408313 3.539868 2.503948 1.220321 2.236992 7 O 1.220967 2.504001 3.537090 3.410159 2.233770 8 C 3.525066 3.214879 2.837196 2.964940 3.377915 9 C 3.782636 2.927883 2.166931 2.840340 3.722940 10 C 2.828148 2.177559 2.916049 3.760334 3.695941 11 C 2.947594 2.835478 3.168796 3.464432 3.327586 12 H 4.612632 4.293192 3.889960 4.002369 4.434778 13 H 3.411445 3.463833 2.921355 2.468615 2.835988 14 H 3.958657 3.890390 4.264180 4.550134 4.358385 15 H 2.401777 2.874374 3.356187 3.271741 2.706907 16 C 4.185332 2.983357 2.633329 3.789766 4.542432 17 C 3.780171 2.637099 2.987519 4.185369 4.533558 18 H 2.953879 2.576493 3.669734 4.453754 4.091890 19 H 4.480486 3.678326 2.568178 2.978974 4.132682 20 H 4.485036 3.267180 3.777543 5.095536 5.404980 21 H 5.089649 3.763679 3.268824 4.503707 5.417102 22 H 2.250437 1.092633 2.230082 3.343830 3.341843 23 H 3.342530 2.231984 1.093115 2.241642 3.338315 6 7 8 9 10 6 O 0.000000 7 O 4.439877 0.000000 8 C 3.508539 4.376760 0.000000 9 C 3.398663 4.850677 1.489655 0.000000 10 C 4.839959 3.363721 2.520332 2.713085 0.000000 11 C 4.330628 3.476220 1.522989 2.518271 1.487546 12 H 4.363453 5.380919 1.126510 2.114068 3.238650 13 H 2.748444 4.259491 1.123567 2.156111 3.314752 14 H 5.333203 4.282801 2.167279 3.273545 2.120454 15 H 4.129484 2.694884 2.181074 3.279517 2.153662 16 C 4.548572 5.163952 2.491735 1.395734 2.396420 17 C 5.180177 4.516016 2.884135 2.395393 1.394335 18 H 5.600442 3.098692 3.508926 3.805262 1.102384 19 H 3.153702 5.620176 2.203885 1.101989 3.804621 20 H 6.127637 5.101249 3.977965 3.397305 2.171770 21 H 5.147030 6.105883 3.468296 2.174584 3.397275 22 H 4.526952 2.937771 4.080838 3.631338 2.448967 23 H 2.922223 4.531292 3.508183 2.409748 3.632241 11 12 13 14 15 11 C 0.000000 12 H 2.171347 0.000000 13 H 2.182900 1.800877 0.000000 14 H 1.126432 2.257574 2.882434 0.000000 15 H 1.124177 2.920376 2.297290 1.797207 0.000000 16 C 2.892998 2.951466 3.401044 3.493210 3.830479 17 C 2.494127 3.431513 3.849267 2.993006 3.391657 18 H 2.201822 4.192509 4.195443 2.579512 2.495151 19 H 3.504100 2.593355 2.482886 4.225457 4.151061 20 H 3.470771 4.453527 4.947634 3.826675 4.311150 21 H 3.987958 3.784867 4.316385 4.524593 4.926855 22 H 3.532024 5.087156 4.482445 4.460620 3.668059 23 H 4.038507 4.427714 3.673026 5.072927 4.380721 16 17 18 19 20 16 C 0.000000 17 C 1.398526 0.000000 18 H 3.399518 2.171980 0.000000 19 H 2.173576 3.399733 4.888445 0.000000 20 H 2.173016 1.099686 2.513607 4.315848 0.000000 21 H 1.099401 2.173949 4.313591 2.518493 2.513383 22 H 3.271545 2.652381 2.548873 4.409548 2.903305 23 H 2.641274 3.289509 4.420830 2.495744 3.913927 21 22 23 21 H 0.000000 22 H 3.875046 0.000000 23 H 2.899050 2.686797 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 -1.436792 -1.136258 -0.238114 2 6 0 -0.302222 -0.705729 -1.100320 3 6 0 -0.290244 0.702224 -1.089131 4 6 0 -1.420657 1.146023 -0.230920 5 8 0 -2.075764 0.005285 0.284907 6 8 0 -1.892825 2.225859 0.085615 7 8 0 -1.898067 -2.213980 0.103207 8 6 0 1.005090 0.778817 1.433947 9 6 0 1.391207 1.351077 0.113908 10 6 0 1.355508 -1.361531 0.150127 11 6 0 0.953088 -0.743264 1.441868 12 1 0 1.773285 1.126422 2.180990 13 1 0 0.021103 1.202859 1.772118 14 1 0 1.653067 -1.127266 2.236488 15 1 0 -0.073485 -1.092241 1.738749 16 6 0 2.311700 0.670982 -0.684989 17 6 0 2.297564 -0.727227 -0.658798 18 1 0 1.191543 -2.448686 0.069756 19 1 0 1.252655 2.438958 0.005747 20 1 0 2.897804 -1.303481 -1.377792 21 1 0 2.921535 1.209356 -1.424541 22 1 0 0.045621 -1.340279 -1.918975 23 1 0 0.064665 1.346367 -1.897845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2190136 0.8775933 0.6732475 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2304231205 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 0.006037 -0.001936 0.014338 Ang= 1.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.502177277103E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9989 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 -0.001321779 -0.001019158 -0.000568059 2 6 -0.000687650 0.000414206 -0.001454753 3 6 0.001813512 -0.000554703 0.003671596 4 6 -0.000837215 0.001847662 -0.002648160 5 8 0.000592478 -0.000105498 0.002075687 6 8 -0.000683700 -0.000840535 -0.000643631 7 8 0.000709637 0.000113270 0.000627044 8 6 0.000419084 0.000123659 -0.000556877 9 6 0.000336027 -0.001523047 -0.000896579 10 6 0.001172640 -0.000896946 -0.000150912 11 6 -0.002375116 0.000527030 0.001457432 12 1 -0.000257336 0.000222803 -0.000131666 13 1 0.000576354 0.000376155 -0.000347970 14 1 0.000389474 -0.000253111 -0.000306162 15 1 0.000128149 0.000133054 0.000073887 16 6 -0.001366381 0.000545228 -0.001324913 17 6 0.000731280 0.000664174 0.001570048 18 1 0.000569663 0.000456365 0.000115632 19 1 0.000636773 0.000457983 -0.000011658 20 1 -0.000047577 -0.000017918 0.000227785 21 1 0.000047559 0.000193791 -0.000208963 22 1 -0.000852853 -0.000686545 -0.000452592 23 1 0.000306976 -0.000177921 -0.000116214 ------------------------------------------------------------------- Cartesian Forces: Max 0.003671596 RMS 0.000981756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001821687 RMS 0.000397752 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07091 -0.00121 0.00267 0.00714 0.00723 Eigenvalues --- 0.00951 0.01059 0.01242 0.01455 0.01677 Eigenvalues --- 0.02065 0.02251 0.02310 0.02485 0.02881 Eigenvalues --- 0.03117 0.03195 0.03533 0.03632 0.04037 Eigenvalues --- 0.04414 0.04501 0.04670 0.04844 0.05491 Eigenvalues --- 0.06849 0.07113 0.07606 0.07611 0.08266 Eigenvalues --- 0.09243 0.09782 0.10044 0.11106 0.12387 Eigenvalues --- 0.13622 0.14618 0.15129 0.16954 0.25534 Eigenvalues --- 0.26204 0.26687 0.28307 0.29511 0.31982 Eigenvalues --- 0.32047 0.33211 0.33294 0.35398 0.36237 Eigenvalues --- 0.36681 0.38141 0.38913 0.39193 0.39390 Eigenvalues --- 0.40378 0.40946 0.43696 0.46100 0.60046 Eigenvalues --- 0.77955 1.06592 1.08195 Eigenvectors required to have negative eigenvalues: R8 R5 R16 D15 D11 1 -0.51883 -0.47548 0.18225 -0.16224 0.15747 R23 D79 D45 D64 D3 1 -0.14782 -0.14777 -0.14645 0.14545 0.14305 RFO step: Lambda0=6.326103840D-07 Lambda=-1.24285478D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08340052 RMS(Int)= 0.00299495 Iteration 2 RMS(Cart)= 0.00374520 RMS(Int)= 0.00069864 Iteration 3 RMS(Cart)= 0.00000658 RMS(Int)= 0.00069861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81309 -0.00018 0.00000 0.00263 0.00274 2.81583 R2 2.66241 0.00040 0.00000 0.00965 0.00960 2.67201 R3 2.30729 -0.00072 0.00000 -0.00068 -0.00068 2.30661 R4 2.66082 0.00096 0.00000 -0.00054 -0.00090 2.65993 R5 4.11499 -0.00117 0.00000 -0.00672 -0.00673 4.10826 R6 2.06478 -0.00019 0.00000 0.00113 0.00113 2.06591 R7 2.81012 0.00055 0.00000 -0.00187 -0.00191 2.80821 R8 4.09491 -0.00062 0.00000 -0.00110 -0.00134 4.09357 R9 2.06569 0.00021 0.00000 0.00119 0.00119 2.06688 R10 2.67015 -0.00182 0.00000 -0.00804 -0.00818 2.66197 R11 2.30607 -0.00070 0.00000 0.00128 0.00128 2.30735 R12 2.81504 0.00006 0.00000 -0.00062 -0.00048 2.81456 R13 2.87803 -0.00112 0.00000 0.01169 0.01177 2.88981 R14 2.12880 -0.00003 0.00000 -0.00101 -0.00101 2.12778 R15 2.12323 0.00000 0.00000 0.00183 0.00183 2.12506 R16 2.63755 -0.00094 0.00000 0.00509 0.00516 2.64272 R17 2.08246 0.00011 0.00000 0.00020 0.00020 2.08266 R18 2.81105 0.00120 0.00000 -0.00266 -0.00271 2.80835 R19 2.63491 -0.00001 0.00000 0.00387 0.00414 2.63905 R20 2.08320 -0.00001 0.00000 -0.00175 -0.00175 2.08146 R21 2.12865 0.00001 0.00000 0.00213 0.00213 2.13078 R22 2.12439 0.00006 0.00000 -0.00179 -0.00179 2.12260 R23 2.64283 -0.00133 0.00000 -0.00513 -0.00478 2.63805 R24 2.07757 -0.00017 0.00000 0.00013 0.00013 2.07769 R25 2.07811 -0.00014 0.00000 -0.00043 -0.00043 2.07768 A1 1.90323 0.00004 0.00000 -0.00231 -0.00241 1.90082 A2 2.35341 -0.00006 0.00000 0.00384 0.00337 2.35678 A3 2.02647 0.00002 0.00000 -0.00099 -0.00141 2.02506 A4 1.86615 -0.00007 0.00000 -0.00278 -0.00303 1.86311 A5 1.73201 0.00000 0.00000 0.04352 0.04467 1.77668 A6 2.10440 0.00015 0.00000 -0.01513 -0.01538 2.08902 A7 1.86513 0.00020 0.00000 0.01250 0.00966 1.87479 A8 2.19440 0.00006 0.00000 0.00319 0.00348 2.19787 A9 1.58379 -0.00041 0.00000 -0.02288 -0.02169 1.56210 A10 1.87187 -0.00073 0.00000 0.00399 0.00415 1.87602 A11 1.88644 -0.00056 0.00000 -0.00540 -0.00822 1.87822 A12 2.19705 0.00017 0.00000 -0.00532 -0.00527 2.19178 A13 1.75187 0.00016 0.00000 -0.03690 -0.03596 1.71592 A14 2.09199 0.00070 0.00000 -0.00210 -0.00213 2.08986 A15 1.55315 0.00022 0.00000 0.04237 0.04368 1.59682 A16 1.89883 0.00072 0.00000 0.00017 0.00000 1.89884 A17 2.35733 -0.00020 0.00000 -0.00028 -0.00040 2.35694 A18 2.02673 -0.00051 0.00000 0.00079 0.00067 2.02740 A19 1.88424 0.00004 0.00000 0.00120 0.00118 1.88542 A20 1.97946 0.00040 0.00000 0.00671 0.00428 1.98375 A21 1.86748 0.00006 0.00000 0.01220 0.01274 1.88022 A22 1.92701 -0.00018 0.00000 -0.00708 -0.00622 1.92078 A23 1.90521 -0.00032 0.00000 0.00508 0.00595 1.91117 A24 1.92379 -0.00018 0.00000 -0.00780 -0.00739 1.91640 A25 1.85580 0.00021 0.00000 -0.00937 -0.00968 1.84612 A26 1.74752 -0.00001 0.00000 0.00051 -0.00042 1.74711 A27 1.61888 0.00013 0.00000 -0.02736 -0.02745 1.59144 A28 1.71484 -0.00046 0.00000 -0.01026 -0.00934 1.70550 A29 2.08400 -0.00002 0.00000 0.01133 0.01058 2.09458 A30 2.01931 0.00004 0.00000 -0.00203 -0.00180 2.01751 A31 2.10339 0.00012 0.00000 0.00639 0.00618 2.10957 A32 1.73913 -0.00005 0.00000 0.00920 0.00845 1.74757 A33 1.61500 -0.00002 0.00000 0.00655 0.00638 1.62139 A34 1.71318 -0.00031 0.00000 -0.03366 -0.03289 1.68030 A35 2.09149 0.00003 0.00000 -0.01432 -0.01488 2.07662 A36 2.01857 -0.00002 0.00000 0.01933 0.01989 2.03846 A37 2.10229 0.00015 0.00000 0.00168 0.00168 2.10397 A38 1.98409 -0.00055 0.00000 -0.00163 -0.00432 1.97977 A39 1.89985 0.00039 0.00000 -0.00174 -0.00091 1.89894 A40 1.92069 0.00019 0.00000 0.00555 0.00626 1.92695 A41 1.87840 -0.00003 0.00000 -0.00939 -0.00857 1.86984 A42 1.92553 0.00002 0.00000 0.00354 0.00434 1.92987 A43 1.84974 0.00004 0.00000 0.00358 0.00319 1.85293 A44 2.05983 0.00039 0.00000 0.00201 0.00124 2.06107 A45 2.10860 -0.00009 0.00000 -0.00775 -0.00736 2.10123 A46 2.10341 -0.00032 0.00000 0.00502 0.00535 2.10876 A47 2.06293 -0.00006 0.00000 0.00544 0.00484 2.06777 A48 2.10564 0.00024 0.00000 -0.00368 -0.00343 2.10221 A49 2.10150 -0.00015 0.00000 0.00078 0.00095 2.10245 D1 -0.01039 -0.00004 0.00000 0.02729 0.02761 0.01722 D2 1.92513 0.00015 0.00000 0.05692 0.05504 1.98017 D3 -2.67566 -0.00030 0.00000 0.05302 0.05252 -2.62314 D4 -3.13808 -0.00031 0.00000 -0.02453 -0.02382 3.12129 D5 -1.20255 -0.00011 0.00000 0.00510 0.00361 -1.19894 D6 0.47984 -0.00057 0.00000 0.00120 0.00110 0.48094 D7 0.02482 -0.00016 0.00000 -0.02119 -0.02182 0.00300 D8 -3.12775 0.00005 0.00000 0.01978 0.01866 -3.10909 D9 -0.00752 0.00023 0.00000 -0.02181 -0.02185 -0.02937 D10 1.86773 -0.00015 0.00000 -0.06428 -0.06420 1.80353 D11 -2.62969 -0.00023 0.00000 -0.01498 -0.01543 -2.64512 D12 -1.84917 0.00018 0.00000 -0.07439 -0.07478 -1.92395 D13 0.02608 -0.00020 0.00000 -0.11686 -0.11714 -0.09106 D14 1.81185 -0.00028 0.00000 -0.06757 -0.06836 1.74349 D15 2.62622 0.00054 0.00000 -0.05581 -0.05558 2.57064 D16 -1.78172 0.00016 0.00000 -0.09828 -0.09793 -1.87965 D17 0.00405 0.00008 0.00000 -0.04899 -0.04916 -0.04511 D18 -0.88555 0.00039 0.00000 0.07211 0.07117 -0.81438 D19 -2.99459 0.00037 0.00000 0.08392 0.08365 -2.91094 D20 1.17229 0.00026 0.00000 0.08561 0.08516 1.25746 D21 1.05078 0.00037 0.00000 0.08956 0.08901 1.13979 D22 -1.05826 0.00035 0.00000 0.10137 0.10149 -0.95677 D23 3.10863 0.00024 0.00000 0.10305 0.10300 -3.07156 D24 -3.00025 0.00032 0.00000 0.08712 0.08658 -2.91367 D25 1.17390 0.00030 0.00000 0.09894 0.09906 1.27296 D26 -0.94240 0.00020 0.00000 0.10062 0.10057 -0.84183 D27 0.02301 -0.00033 0.00000 0.00965 0.00930 0.03231 D28 -3.09082 -0.00076 0.00000 -0.02349 -0.02417 -3.11499 D29 -1.94549 0.00046 0.00000 0.02953 0.03156 -1.91392 D30 1.22387 0.00003 0.00000 -0.00361 -0.00191 1.22196 D31 2.68237 -0.00005 0.00000 0.00202 0.00206 2.68443 D32 -0.43145 -0.00048 0.00000 -0.03112 -0.03142 -0.46287 D33 -1.08870 0.00004 0.00000 0.09721 0.09758 -0.99112 D34 1.01485 0.00005 0.00000 0.10249 0.10213 1.11698 D35 3.13327 0.00013 0.00000 0.10208 0.10215 -3.04777 D36 0.86857 -0.00088 0.00000 0.08406 0.08478 0.95335 D37 2.97212 -0.00087 0.00000 0.08935 0.08932 3.06145 D38 -1.19265 -0.00079 0.00000 0.08893 0.08935 -1.10330 D39 2.96648 -0.00011 0.00000 0.08728 0.08741 3.05389 D40 -1.21315 -0.00010 0.00000 0.09257 0.09196 -1.12119 D41 0.90526 -0.00002 0.00000 0.09215 0.09198 0.99725 D42 -0.02945 0.00029 0.00000 0.00757 0.00820 -0.02125 D43 3.09030 0.00063 0.00000 0.03362 0.03453 3.12483 D44 1.12105 0.00040 0.00000 0.07144 0.07033 1.19138 D45 -0.60710 0.00025 0.00000 0.10034 0.10022 -0.50688 D46 2.94222 -0.00012 0.00000 0.05928 0.05882 3.00104 D47 -3.06034 0.00029 0.00000 0.09019 0.08936 -2.97098 D48 1.49470 0.00014 0.00000 0.11908 0.11925 1.61395 D49 -1.23917 -0.00024 0.00000 0.07803 0.07785 -1.16132 D50 -1.04788 0.00047 0.00000 0.08224 0.08172 -0.96616 D51 -2.77602 0.00033 0.00000 0.11114 0.11161 -2.66442 D52 0.77329 -0.00005 0.00000 0.07008 0.07021 0.84350 D53 0.04464 -0.00016 0.00000 -0.12924 -0.12931 -0.08467 D54 2.13801 -0.00028 0.00000 -0.14343 -0.14353 1.99447 D55 -2.12510 0.00008 0.00000 -0.13704 -0.13672 -2.26182 D56 -2.03566 -0.00027 0.00000 -0.15246 -0.15251 -2.18816 D57 0.05771 -0.00040 0.00000 -0.16665 -0.16673 -0.10901 D58 2.07779 -0.00003 0.00000 -0.16026 -0.15992 1.91787 D59 2.21531 -0.00023 0.00000 -0.13965 -0.14005 2.07525 D60 -1.97451 -0.00036 0.00000 -0.15383 -0.15428 -2.12879 D61 0.04557 0.00001 0.00000 -0.14744 -0.14747 -0.10190 D62 -1.20015 -0.00008 0.00000 -0.00334 -0.00215 -1.20230 D63 1.78097 -0.00027 0.00000 -0.00787 -0.00699 1.77398 D64 0.60186 -0.00002 0.00000 -0.01683 -0.01717 0.58470 D65 -2.70021 -0.00021 0.00000 -0.02136 -0.02200 -2.72221 D66 -2.96739 0.00035 0.00000 0.02434 0.02464 -2.94275 D67 0.01373 0.00016 0.00000 0.01981 0.01980 0.03353 D68 -1.17839 -0.00010 0.00000 0.08159 0.08237 -1.09602 D69 2.99932 -0.00022 0.00000 0.09135 0.09208 3.09140 D70 0.98873 -0.00025 0.00000 0.09048 0.09082 1.07956 D71 0.54210 -0.00015 0.00000 0.09120 0.09101 0.63311 D72 -1.56337 -0.00027 0.00000 0.10097 0.10072 -1.46266 D73 2.70922 -0.00030 0.00000 0.10009 0.09946 2.80868 D74 -2.99290 0.00029 0.00000 0.10959 0.10981 -2.88309 D75 1.18481 0.00017 0.00000 0.11935 0.11952 1.30434 D76 -0.82578 0.00014 0.00000 0.11848 0.11827 -0.70751 D77 1.19269 0.00020 0.00000 0.00304 0.00187 1.19455 D78 -1.77627 0.00008 0.00000 -0.01360 -0.01440 -1.79067 D79 -0.59858 0.00027 0.00000 -0.00911 -0.00906 -0.60764 D80 2.71565 0.00015 0.00000 -0.02576 -0.02532 2.69032 D81 2.95545 -0.00016 0.00000 -0.03213 -0.03250 2.92294 D82 -0.01351 -0.00028 0.00000 -0.04877 -0.04877 -0.06228 D83 0.01337 -0.00026 0.00000 -0.02771 -0.02776 -0.01438 D84 2.98276 -0.00009 0.00000 -0.01157 -0.01193 2.97082 D85 -2.96824 -0.00009 0.00000 -0.02198 -0.02168 -2.98992 D86 0.00114 0.00008 0.00000 -0.00583 -0.00586 -0.00471 Item Value Threshold Converged? Maximum Force 0.001822 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.308079 0.001800 NO RMS Displacement 0.083351 0.001200 NO Predicted change in Energy=-6.688737D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028031 1.283852 -1.089532 2 6 0 0.960029 0.177691 -0.731613 3 6 0 1.018240 0.135186 0.674113 4 6 0 0.160859 1.233859 1.189989 5 8 0 -0.434899 1.895403 0.098321 6 8 0 -0.125453 1.658662 2.298323 7 8 0 -0.373621 1.770726 -2.134288 8 6 0 -1.494224 -1.179748 0.707382 9 6 0 -0.189741 -1.539114 1.329870 10 6 0 -0.151659 -1.570702 -1.390045 11 6 0 -1.488445 -1.260481 -0.819694 12 1 0 -2.274507 -1.880084 1.117875 13 1 0 -1.806190 -0.149664 1.033233 14 1 0 -2.186811 -2.084716 -1.142670 15 1 0 -1.896706 -0.312860 -1.263530 16 6 0 0.664709 -2.443186 0.690907 17 6 0 0.688666 -2.450852 -0.704865 18 1 0 -0.020113 -1.397387 -2.469799 19 1 0 -0.114483 -1.360022 2.414710 20 1 0 1.454026 -3.025451 -1.246043 21 1 0 1.405329 -3.013044 1.270197 22 1 0 1.769384 -0.091161 -1.415587 23 1 0 1.870552 -0.211271 1.265558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490073 0.000000 3 C 2.326025 1.407573 0.000000 4 C 2.283936 2.333821 1.486039 0.000000 5 O 1.413964 2.363292 2.354042 1.408654 0.000000 6 O 3.411980 3.542889 2.503412 1.220998 2.234237 7 O 1.220608 2.506766 3.535447 3.409503 2.236927 8 C 3.408150 3.152254 2.835954 2.966094 3.309030 9 C 3.724254 2.918751 2.166222 2.798548 3.656873 10 C 2.875947 2.173996 2.922236 3.823586 3.782768 11 C 2.974246 2.840972 3.234628 3.602883 3.451422 12 H 4.492751 4.256438 3.885926 3.953840 4.321799 13 H 3.150471 3.297546 2.861383 2.409977 2.633780 14 H 4.031823 3.897442 4.301281 4.686768 4.522234 15 H 2.506866 2.946949 3.528756 3.556076 2.977909 16 C 4.179251 2.996628 2.602551 3.744812 4.514826 17 C 3.812141 2.642649 2.949203 4.176859 4.560421 18 H 3.016039 2.542212 3.648444 4.511126 4.196397 19 H 4.392049 3.663126 2.558982 2.881662 4.008256 20 H 4.541811 3.281584 3.723780 5.074274 5.439683 21 H 5.092012 3.792931 3.227461 4.426209 5.371459 22 H 2.242606 1.093232 2.232106 3.336474 3.331248 23 H 3.343162 2.229134 1.093744 2.239903 3.334010 6 7 8 9 10 6 O 0.000000 7 O 4.440967 0.000000 8 C 3.530042 4.246897 0.000000 9 C 3.341827 4.794709 1.489399 0.000000 10 C 4.902401 3.430496 2.520818 2.720364 0.000000 11 C 4.483433 3.487005 1.529220 2.526835 1.486114 12 H 4.305184 5.245793 1.125974 2.123076 3.300283 13 H 2.774053 3.971566 1.124534 2.152085 3.260230 14 H 5.486576 4.374402 2.172864 3.224814 2.113587 15 H 4.439711 2.723846 2.190430 3.338135 2.154846 16 C 4.475858 5.178504 2.501507 1.398465 2.399593 17 C 5.154613 4.581858 2.893986 2.396458 1.396525 18 H 5.664408 3.205382 3.509252 3.806093 1.101459 19 H 3.020947 5.528302 2.202533 1.102097 3.810765 20 H 6.082615 5.208895 3.989319 3.398013 2.171464 21 H 5.022467 6.135114 3.476368 2.172620 3.403152 22 H 4.521661 2.928416 4.042667 3.670460 2.424891 23 H 2.923575 4.530295 3.545592 2.451961 3.604111 11 12 13 14 15 11 C 0.000000 12 H 2.180820 0.000000 13 H 2.183625 1.794669 0.000000 14 H 1.127560 2.271482 2.936640 0.000000 15 H 1.123232 2.875763 2.304332 1.799511 0.000000 16 C 2.883883 3.022975 3.388624 3.409058 3.862507 17 C 2.483945 3.525415 3.813234 2.931569 3.401068 18 H 2.213049 4.264586 4.125302 2.632161 2.480501 19 H 3.515545 2.572537 2.497062 4.180273 4.219279 20 H 3.457604 4.560914 4.908590 3.761829 4.311132 21 H 3.976562 3.853309 4.309170 4.425741 4.961269 22 H 3.512242 5.096247 4.334152 4.438493 3.675933 23 H 4.090475 4.470824 3.684590 5.076569 4.538595 16 17 18 19 20 16 C 0.000000 17 C 1.395998 0.000000 18 H 3.398932 2.174201 0.000000 19 H 2.179882 3.400986 4.885564 0.000000 20 H 2.171135 1.099461 2.514212 4.316826 0.000000 21 H 1.099469 2.174979 4.316225 2.520361 2.516741 22 H 3.345093 2.690952 2.453546 4.453105 2.956054 23 H 2.601101 3.208605 4.351365 2.565258 3.794897 21 22 23 21 H 0.000000 22 H 3.985395 0.000000 23 H 2.840138 2.685740 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 -1.391725 -1.165490 -0.238046 2 6 0 -0.277083 -0.687538 -1.103756 3 6 0 -0.311949 0.719202 -1.070162 4 6 0 -1.465878 1.117190 -0.222597 5 8 0 -2.084315 -0.045596 0.277175 6 8 0 -1.961760 2.179611 0.118283 7 8 0 -1.832049 -2.259275 0.077599 8 6 0 0.914657 0.657569 1.486060 9 6 0 1.281596 1.383338 0.238293 10 6 0 1.467661 -1.322433 0.027190 11 6 0 1.081465 -0.859191 1.385422 12 1 0 1.564384 1.052914 2.316346 13 1 0 -0.141966 0.905942 1.780057 14 1 0 1.898887 -1.182532 2.091583 15 1 0 0.147299 -1.379596 1.729170 16 6 0 2.248180 0.851997 -0.621415 17 6 0 2.335284 -0.536687 -0.734463 18 1 0 1.359945 -2.398935 -0.179579 19 1 0 1.044258 2.459508 0.226151 20 1 0 2.964626 -0.994295 -1.511211 21 1 0 2.808824 1.508881 -1.301866 22 1 0 0.056679 -1.301047 -1.944807 23 1 0 0.028807 1.383491 -1.869462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2176791 0.8763397 0.6722109 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0573258405 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999417 -0.026440 -0.001595 -0.021548 Ang= -3.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.497751961578E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9989 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 0.001025971 0.002088520 0.002180080 2 6 -0.002232133 0.000506855 -0.003882531 3 6 0.002961741 -0.000197036 0.005653364 4 6 -0.002594594 0.000385626 -0.000947695 5 8 -0.000382595 -0.000549974 -0.002991366 6 8 0.000528872 -0.000338671 -0.000740490 7 8 -0.000551852 -0.001323007 0.001326701 8 6 -0.000394736 0.000937071 -0.003925273 9 6 0.002971537 -0.000371583 -0.003496756 10 6 0.004166512 0.001454705 0.002993881 11 6 -0.002717589 -0.000433397 0.004416229 12 1 0.000588851 -0.000628820 -0.001050454 13 1 0.000139246 0.000122577 -0.000267762 14 1 0.000201207 0.000468046 0.000159289 15 1 0.000906525 0.000760553 0.000965232 16 6 -0.003653465 0.001406204 0.001032931 17 6 0.000056762 -0.000848760 -0.000834502 18 1 -0.001163810 -0.000996060 -0.000347383 19 1 0.000517849 -0.000589236 0.000065860 20 1 0.000479672 0.000154461 0.000302148 21 1 0.000192715 -0.000051769 -0.000591916 22 1 -0.000561668 -0.001159103 0.000089849 23 1 -0.000485019 -0.000797202 -0.000109438 ------------------------------------------------------------------- Cartesian Forces: Max 0.005653364 RMS 0.001765577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005764553 RMS 0.000785164 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 15 16 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07022 0.00151 0.00314 0.00676 0.00803 Eigenvalues --- 0.00943 0.01197 0.01244 0.01447 0.01726 Eigenvalues --- 0.02072 0.02237 0.02361 0.02498 0.02874 Eigenvalues --- 0.03123 0.03185 0.03572 0.03655 0.04030 Eigenvalues --- 0.04439 0.04522 0.04713 0.04871 0.05486 Eigenvalues --- 0.06842 0.07143 0.07606 0.07670 0.08263 Eigenvalues --- 0.09250 0.09801 0.10078 0.11249 0.12393 Eigenvalues --- 0.13803 0.14648 0.15157 0.16993 0.25544 Eigenvalues --- 0.26268 0.26734 0.28365 0.29581 0.31979 Eigenvalues --- 0.32047 0.33260 0.33359 0.35463 0.36266 Eigenvalues --- 0.36662 0.38143 0.38904 0.39216 0.39460 Eigenvalues --- 0.40381 0.40953 0.43992 0.46209 0.60136 Eigenvalues --- 0.77977 1.06632 1.08241 Eigenvectors required to have negative eigenvalues: R8 R5 R16 D15 D11 1 -0.51629 -0.47998 0.17768 -0.16206 0.15179 D79 D64 R23 D65 D71 1 -0.14928 0.14800 -0.14725 0.14520 0.14447 RFO step: Lambda0=4.392698326D-06 Lambda=-1.07175353D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03804358 RMS(Int)= 0.00066520 Iteration 2 RMS(Cart)= 0.00080339 RMS(Int)= 0.00014561 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00014561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81583 -0.00065 0.00000 -0.00425 -0.00422 2.81161 R2 2.67201 -0.00255 0.00000 -0.00502 -0.00502 2.66699 R3 2.30661 -0.00148 0.00000 -0.00050 -0.00050 2.30612 R4 2.65993 0.00165 0.00000 0.00434 0.00428 2.66420 R5 4.10826 -0.00193 0.00000 -0.00939 -0.00936 4.09890 R6 2.06591 -0.00019 0.00000 -0.00090 -0.00090 2.06501 R7 2.80821 0.00099 0.00000 0.00565 0.00563 2.81384 R8 4.09357 -0.00129 0.00000 -0.00079 -0.00087 4.09270 R9 2.06688 -0.00018 0.00000 -0.00234 -0.00234 2.06454 R10 2.66197 0.00068 0.00000 0.00136 0.00133 2.66330 R11 2.30735 -0.00091 0.00000 -0.00091 -0.00091 2.30644 R12 2.81456 0.00005 0.00000 0.00462 0.00469 2.81924 R13 2.88981 -0.00576 0.00000 -0.01380 -0.01367 2.87614 R14 2.12778 -0.00040 0.00000 -0.00071 -0.00071 2.12707 R15 2.12506 0.00000 0.00000 -0.00065 -0.00065 2.12441 R16 2.64272 -0.00264 0.00000 -0.01026 -0.01030 2.63241 R17 2.08266 0.00000 0.00000 0.00029 0.00029 2.08295 R18 2.80835 0.00106 0.00000 0.01029 0.01033 2.81868 R19 2.63905 -0.00067 0.00000 -0.00419 -0.00420 2.63485 R20 2.08146 0.00004 0.00000 0.00103 0.00103 2.08249 R21 2.13078 -0.00051 0.00000 -0.00328 -0.00328 2.12750 R22 2.12260 -0.00007 0.00000 0.00100 0.00100 2.12360 R23 2.63805 -0.00064 0.00000 0.00004 -0.00001 2.63804 R24 2.07769 -0.00016 0.00000 0.00045 0.00045 2.07815 R25 2.07768 0.00010 0.00000 0.00014 0.00014 2.07782 A1 1.90082 0.00119 0.00000 0.00236 0.00227 1.90308 A2 2.35678 -0.00045 0.00000 -0.00262 -0.00277 2.35401 A3 2.02506 -0.00072 0.00000 0.00116 0.00102 2.02608 A4 1.86311 -0.00007 0.00000 0.00576 0.00567 1.86878 A5 1.77668 -0.00005 0.00000 -0.02043 -0.02014 1.75654 A6 2.08902 0.00029 0.00000 0.00805 0.00782 2.09684 A7 1.87479 -0.00019 0.00000 0.00592 0.00554 1.88033 A8 2.19787 0.00006 0.00000 -0.00192 -0.00184 2.19603 A9 1.56210 -0.00025 0.00000 -0.00816 -0.00800 1.55410 A10 1.87602 -0.00124 0.00000 -0.01026 -0.01027 1.86575 A11 1.87822 -0.00094 0.00000 -0.00786 -0.00830 1.86992 A12 2.19178 0.00034 0.00000 0.00319 0.00313 2.19491 A13 1.71592 0.00032 0.00000 0.01105 0.01119 1.72711 A14 2.08986 0.00122 0.00000 0.01621 0.01616 2.10603 A15 1.59682 0.00018 0.00000 -0.01651 -0.01629 1.58053 A16 1.89884 0.00030 0.00000 0.00614 0.00609 1.90492 A17 2.35694 -0.00042 0.00000 -0.00521 -0.00520 2.35174 A18 2.02740 0.00012 0.00000 -0.00089 -0.00088 2.02652 A19 1.88542 -0.00017 0.00000 -0.00338 -0.00340 1.88202 A20 1.98375 0.00065 0.00000 -0.00074 -0.00119 1.98256 A21 1.88022 0.00006 0.00000 -0.00553 -0.00548 1.87474 A22 1.92078 -0.00023 0.00000 -0.00128 -0.00108 1.91970 A23 1.91117 -0.00096 0.00000 -0.00570 -0.00551 1.90566 A24 1.91640 -0.00004 0.00000 0.00271 0.00275 1.91915 A25 1.84612 0.00051 0.00000 0.01122 0.01116 1.85728 A26 1.74711 -0.00054 0.00000 0.00191 0.00163 1.74874 A27 1.59144 0.00114 0.00000 0.02103 0.02114 1.61258 A28 1.70550 -0.00034 0.00000 0.00099 0.00119 1.70669 A29 2.09458 -0.00007 0.00000 -0.00488 -0.00511 2.08946 A30 2.01751 0.00008 0.00000 0.00092 0.00098 2.01849 A31 2.10957 -0.00013 0.00000 -0.00521 -0.00537 2.10419 A32 1.74757 -0.00075 0.00000 -0.00784 -0.00801 1.73956 A33 1.62139 0.00113 0.00000 0.00338 0.00340 1.62478 A34 1.68030 0.00004 0.00000 0.02688 0.02701 1.70730 A35 2.07662 0.00012 0.00000 0.00910 0.00899 2.08560 A36 2.03846 -0.00034 0.00000 -0.01779 -0.01763 2.02084 A37 2.10397 0.00006 0.00000 0.00035 0.00008 2.10405 A38 1.97977 -0.00002 0.00000 -0.00098 -0.00149 1.97828 A39 1.89894 -0.00022 0.00000 0.00793 0.00806 1.90700 A40 1.92695 -0.00026 0.00000 -0.00645 -0.00634 1.92061 A41 1.86984 0.00010 0.00000 0.00283 0.00301 1.87285 A42 1.92987 0.00006 0.00000 -0.00754 -0.00748 1.92239 A43 1.85293 0.00036 0.00000 0.00531 0.00527 1.85819 A44 2.06107 0.00046 0.00000 0.00162 0.00154 2.06261 A45 2.10123 0.00036 0.00000 0.00825 0.00828 2.10951 A46 2.10876 -0.00080 0.00000 -0.01045 -0.01042 2.09835 A47 2.06777 -0.00110 0.00000 -0.00654 -0.00659 2.06118 A48 2.10221 0.00090 0.00000 0.00542 0.00543 2.10764 A49 2.10245 0.00021 0.00000 0.00005 0.00005 2.10250 D1 0.01722 -0.00023 0.00000 -0.02157 -0.02157 -0.00435 D2 1.98017 -0.00047 0.00000 -0.02144 -0.02182 1.95835 D3 -2.62314 -0.00072 0.00000 -0.04109 -0.04132 -2.66446 D4 3.12129 0.00075 0.00000 0.01075 0.01087 3.13216 D5 -1.19894 0.00051 0.00000 0.01088 0.01061 -1.18833 D6 0.48094 0.00026 0.00000 -0.00877 -0.00889 0.47204 D7 0.00300 0.00005 0.00000 0.01267 0.01251 0.01551 D8 -3.10909 -0.00072 0.00000 -0.01264 -0.01298 -3.12207 D9 -0.02937 0.00033 0.00000 0.02146 0.02142 -0.00795 D10 1.80353 -0.00021 0.00000 0.02644 0.02644 1.82996 D11 -2.64512 -0.00058 0.00000 -0.00044 -0.00048 -2.64559 D12 -1.92395 0.00049 0.00000 0.03955 0.03940 -1.88455 D13 -0.09106 -0.00005 0.00000 0.04453 0.04443 -0.04663 D14 1.74349 -0.00042 0.00000 0.01765 0.01751 1.76100 D15 2.57064 0.00094 0.00000 0.04649 0.04641 2.61705 D16 -1.87965 0.00041 0.00000 0.05147 0.05143 -1.82822 D17 -0.04511 0.00004 0.00000 0.02459 0.02452 -0.02059 D18 -0.81438 0.00043 0.00000 -0.02877 -0.02888 -0.84326 D19 -2.91094 0.00016 0.00000 -0.03765 -0.03760 -2.94854 D20 1.25746 -0.00008 0.00000 -0.04193 -0.04197 1.21549 D21 1.13979 0.00027 0.00000 -0.02895 -0.02922 1.11057 D22 -0.95677 0.00000 0.00000 -0.03783 -0.03794 -0.99472 D23 -3.07156 -0.00025 0.00000 -0.04210 -0.04231 -3.11387 D24 -2.91367 0.00019 0.00000 -0.03282 -0.03305 -2.94672 D25 1.27296 -0.00008 0.00000 -0.04170 -0.04178 1.23118 D26 -0.84183 -0.00032 0.00000 -0.04598 -0.04615 -0.88797 D27 0.03231 -0.00030 0.00000 -0.01444 -0.01449 0.01782 D28 -3.11499 -0.00043 0.00000 -0.00503 -0.00517 -3.12015 D29 -1.91392 0.00094 0.00000 -0.00740 -0.00696 -1.92088 D30 1.22196 0.00082 0.00000 0.00201 0.00237 1.22433 D31 2.68443 0.00028 0.00000 0.00195 0.00198 2.68641 D32 -0.46287 0.00016 0.00000 0.01135 0.01130 -0.45157 D33 -0.99112 -0.00008 0.00000 -0.04090 -0.04067 -1.03179 D34 1.11698 0.00003 0.00000 -0.04103 -0.04088 1.07609 D35 -3.04777 0.00006 0.00000 -0.04261 -0.04243 -3.09020 D36 0.95335 -0.00157 0.00000 -0.04986 -0.04976 0.90359 D37 3.06145 -0.00146 0.00000 -0.04999 -0.04998 3.01147 D38 -1.10330 -0.00143 0.00000 -0.05157 -0.05153 -1.15482 D39 3.05389 -0.00026 0.00000 -0.03513 -0.03513 3.01877 D40 -1.12119 -0.00015 0.00000 -0.03526 -0.03534 -1.15654 D41 0.99725 -0.00011 0.00000 -0.03684 -0.03689 0.96036 D42 -0.02125 0.00013 0.00000 0.00055 0.00075 -0.02051 D43 3.12483 0.00023 0.00000 -0.00683 -0.00661 3.11823 D44 1.19138 0.00097 0.00000 -0.02351 -0.02374 1.16764 D45 -0.50688 -0.00004 0.00000 -0.04829 -0.04838 -0.55526 D46 3.00104 0.00031 0.00000 -0.02108 -0.02120 2.97984 D47 -2.97098 0.00021 0.00000 -0.03514 -0.03530 -3.00627 D48 1.61395 -0.00080 0.00000 -0.05992 -0.05994 1.55401 D49 -1.16132 -0.00045 0.00000 -0.03270 -0.03275 -1.19407 D50 -0.96616 0.00072 0.00000 -0.02555 -0.02565 -0.99181 D51 -2.66442 -0.00028 0.00000 -0.05033 -0.05030 -2.71472 D52 0.84350 0.00007 0.00000 -0.02312 -0.02311 0.82039 D53 -0.08467 0.00002 0.00000 0.05546 0.05539 -0.02928 D54 1.99447 -0.00002 0.00000 0.06385 0.06381 2.05829 D55 -2.26182 0.00015 0.00000 0.07125 0.07126 -2.19056 D56 -2.18816 0.00020 0.00000 0.06713 0.06708 -2.12108 D57 -0.10901 0.00016 0.00000 0.07552 0.07550 -0.03352 D58 1.91787 0.00033 0.00000 0.08291 0.08295 2.00082 D59 2.07525 0.00015 0.00000 0.05534 0.05522 2.13047 D60 -2.12879 0.00012 0.00000 0.06373 0.06364 -2.06514 D61 -0.10190 0.00028 0.00000 0.07112 0.07109 -0.03080 D62 -1.20230 -0.00006 0.00000 0.00295 0.00318 -1.19913 D63 1.77398 -0.00008 0.00000 -0.00205 -0.00188 1.77210 D64 0.58470 -0.00002 0.00000 0.01698 0.01684 0.60154 D65 -2.72221 -0.00004 0.00000 0.01198 0.01179 -2.71042 D66 -2.94275 -0.00034 0.00000 -0.01039 -0.01035 -2.95310 D67 0.03353 -0.00036 0.00000 -0.01539 -0.01540 0.01812 D68 -1.09602 -0.00083 0.00000 -0.03664 -0.03655 -1.13257 D69 3.09140 -0.00062 0.00000 -0.04787 -0.04777 3.04363 D70 1.07956 -0.00114 0.00000 -0.05186 -0.05182 1.02774 D71 0.63311 0.00008 0.00000 -0.03484 -0.03492 0.59818 D72 -1.46266 0.00030 0.00000 -0.04607 -0.04615 -1.50880 D73 2.80868 -0.00022 0.00000 -0.05006 -0.05019 2.75849 D74 -2.88309 -0.00037 0.00000 -0.05819 -0.05814 -2.94123 D75 1.30434 -0.00015 0.00000 -0.06941 -0.06937 1.23497 D76 -0.70751 -0.00067 0.00000 -0.07340 -0.07341 -0.78092 D77 1.19455 0.00005 0.00000 -0.00244 -0.00266 1.19190 D78 -1.79067 -0.00004 0.00000 0.00534 0.00519 -1.78548 D79 -0.60764 0.00024 0.00000 0.00301 0.00300 -0.60464 D80 2.69032 0.00015 0.00000 0.01079 0.01084 2.70117 D81 2.92294 0.00079 0.00000 0.03112 0.03107 2.95401 D82 -0.06228 0.00071 0.00000 0.03890 0.03892 -0.02337 D83 -0.01438 -0.00013 0.00000 0.00560 0.00559 -0.00879 D84 2.97082 0.00002 0.00000 -0.00168 -0.00173 2.96909 D85 -2.98992 -0.00022 0.00000 0.00877 0.00877 -2.98115 D86 -0.00471 -0.00007 0.00000 0.00148 0.00145 -0.00326 Item Value Threshold Converged? Maximum Force 0.005765 0.000450 NO RMS Force 0.000785 0.000300 NO Maximum Displacement 0.152594 0.001800 NO RMS Displacement 0.038024 0.001200 NO Predicted change in Energy=-6.043311D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053470 1.271531 -1.116615 2 6 0 0.975487 0.173091 -0.720411 3 6 0 1.011515 0.150971 0.688791 4 6 0 0.118880 1.244871 1.161824 5 8 0 -0.454534 1.888303 0.046709 6 8 0 -0.200828 1.680210 2.256321 7 8 0 -0.332376 1.730553 -2.179471 8 6 0 -1.486593 -1.197381 0.727312 9 6 0 -0.168067 -1.548140 1.330771 10 6 0 -0.155330 -1.556468 -1.379673 11 6 0 -1.486297 -1.223522 -0.794452 12 1 0 -2.240533 -1.940461 1.109901 13 1 0 -1.820754 -0.188477 1.093719 14 1 0 -2.214359 -2.003966 -1.152662 15 1 0 -1.850693 -0.239493 -1.196622 16 6 0 0.670835 -2.450356 0.680589 17 6 0 0.682193 -2.451632 -0.715356 18 1 0 -0.055353 -1.396075 -2.465348 19 1 0 -0.082821 -1.386937 2.417829 20 1 0 1.439982 -3.027272 -1.266144 21 1 0 1.419650 -3.028930 1.240840 22 1 0 1.788460 -0.127704 -1.385782 23 1 0 1.851039 -0.187081 1.300746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487839 0.000000 3 C 2.330879 1.409836 0.000000 4 C 2.279533 2.329227 1.489018 0.000000 5 O 1.411310 2.361225 2.362179 1.409358 0.000000 6 O 3.407107 3.537804 2.503097 1.220515 2.233843 7 O 1.220345 2.503009 3.539499 3.406431 2.235103 8 C 3.444908 3.167954 2.839028 2.954817 3.324126 9 C 3.740230 2.911649 2.165763 2.812791 3.679676 10 C 2.847873 2.169043 2.924965 3.792347 3.740392 11 C 2.949570 2.831323 3.213768 3.535049 3.384603 12 H 4.531745 4.261447 3.889374 3.964324 4.356558 13 H 3.244983 3.352725 2.881135 2.412738 2.697369 14 H 3.984123 3.886070 4.294295 4.621233 4.436804 15 H 2.432167 2.895565 3.449563 3.412451 2.832428 16 C 4.178938 2.989663 2.623553 3.767087 4.526833 17 C 3.797137 2.641064 2.975504 4.183929 4.550596 18 H 2.991162 2.563147 3.671533 4.490137 4.154144 19 H 4.424740 3.660909 2.559747 2.923123 4.060490 20 H 4.519345 3.279619 3.755873 5.088374 5.429148 21 H 5.090974 3.781102 3.253169 4.468068 5.396082 22 H 2.245106 1.092758 2.232747 3.340922 3.338762 23 H 3.347004 2.231903 1.092505 2.251702 3.345967 6 7 8 9 10 6 O 0.000000 7 O 4.438028 0.000000 8 C 3.503083 4.284204 0.000000 9 C 3.358565 4.806103 1.491880 0.000000 10 C 4.868121 3.387556 2.518052 2.710486 0.000000 11 C 4.403556 3.460690 1.521988 2.521840 1.491579 12 H 4.310908 5.285582 1.125596 2.120805 3.270092 13 H 2.732726 4.075747 1.124192 2.153197 3.280656 14 H 5.408200 4.306139 2.171296 3.250005 2.119290 15 H 4.281370 2.674390 2.179826 3.306282 2.154573 16 C 4.506029 5.163950 2.495320 1.393013 2.392961 17 C 5.165531 4.545730 2.891032 2.392880 1.394303 18 H 5.637273 3.151869 3.504426 3.800835 1.102004 19 H 3.073662 5.560233 2.205529 1.102248 3.801976 20 H 6.104130 5.158713 3.985876 3.393761 2.172826 21 H 5.082633 6.117255 3.473404 2.172941 3.393493 22 H 4.526669 2.929336 4.041701 3.636660 2.412410 23 H 2.934290 4.533931 3.534023 2.435194 3.617372 11 12 13 14 15 11 C 0.000000 12 H 2.170122 0.000000 13 H 2.179075 1.801645 0.000000 14 H 1.125825 2.263606 2.914988 0.000000 15 H 1.123761 2.892285 2.291105 1.802096 0.000000 16 C 2.886881 2.986698 3.390397 3.447378 3.843168 17 C 2.493363 3.483560 3.828756 2.963386 3.397159 18 H 2.206642 4.225372 4.152336 2.598842 2.484068 19 H 3.509302 2.583174 2.491985 4.203878 4.184048 20 H 3.469743 4.513639 4.925455 3.796609 4.313361 21 H 3.980759 3.820845 4.311618 4.470507 4.941389 22 H 3.503501 5.074180 4.379274 4.426880 3.645780 23 H 4.074540 4.455527 3.677625 5.084068 4.465693 16 17 18 19 20 16 C 0.000000 17 C 1.395992 0.000000 18 H 3.396435 2.172705 0.000000 19 H 2.171834 3.396421 4.883263 0.000000 20 H 2.171218 1.099533 2.516926 4.310602 0.000000 21 H 1.099707 2.168829 4.310184 2.517711 2.507067 22 H 3.303587 2.659688 2.484728 4.422083 2.922883 23 H 2.626764 3.249471 4.390838 2.535220 3.850270 21 22 23 21 H 0.000000 22 H 3.930939 0.000000 23 H 2.875029 2.687913 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 -1.403288 -1.154860 -0.244410 2 6 0 -0.280532 -0.690639 -1.103237 3 6 0 -0.304006 0.718931 -1.089090 4 6 0 -1.450028 1.124143 -0.229083 5 8 0 -2.079610 -0.030993 0.276464 6 8 0 -1.934885 2.191881 0.109305 7 8 0 -1.842510 -2.245112 0.083731 8 6 0 0.934986 0.709748 1.465297 9 6 0 1.321068 1.371531 0.185184 10 6 0 1.420501 -1.335021 0.078291 11 6 0 1.011955 -0.809395 1.413063 12 1 0 1.632172 1.088224 2.263829 13 1 0 -0.098881 1.031433 1.767692 14 1 0 1.772306 -1.168724 2.161550 15 1 0 0.027326 -1.255693 1.719924 16 6 0 2.279324 0.781315 -0.635716 17 6 0 2.327729 -0.612547 -0.695692 18 1 0 1.300869 -2.420915 -0.066397 19 1 0 1.127395 2.455274 0.130953 20 1 0 2.953119 -1.116841 -1.446390 21 1 0 2.870135 1.386532 -1.338575 22 1 0 0.076587 -1.316143 -1.925022 23 1 0 0.048759 1.371413 -1.891207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202226 0.8795131 0.6746592 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4605892162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.010519 0.002611 0.007684 Ang= 1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503422139720E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9989 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 -0.000519238 0.000371486 0.001046844 2 6 0.000563555 -0.000820719 -0.002023097 3 6 -0.001607395 0.000408317 0.000771395 4 6 0.000255796 -0.000174298 0.000263988 5 8 0.000784486 -0.000930276 -0.000907332 6 8 -0.000127439 -0.000033162 0.000144119 7 8 -0.000149901 0.000098830 -0.000027482 8 6 0.001101351 0.000297204 0.000377800 9 6 -0.002091423 0.001646802 0.000440897 10 6 -0.001675575 0.001140332 0.000351165 11 6 0.001685569 0.000084206 -0.000058336 12 1 -0.000002782 -0.000080712 0.000098409 13 1 -0.000284623 -0.000139303 0.000021473 14 1 -0.000079225 0.000051960 -0.000009877 15 1 -0.000097712 0.000019348 -0.000006054 16 6 0.001714906 -0.001808792 -0.000887436 17 6 0.000226463 -0.000552333 -0.000268657 18 1 0.000187274 0.000105301 -0.000020473 19 1 0.000219366 0.000114539 0.000066771 20 1 0.000055180 0.000064342 0.000084703 21 1 -0.000071503 0.000089440 0.000224376 22 1 0.000156710 -0.000095453 -0.000068371 23 1 -0.000243839 0.000142942 0.000385177 ------------------------------------------------------------------- Cartesian Forces: Max 0.002091423 RMS 0.000725344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002234285 RMS 0.000318467 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 16 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07405 0.00074 0.00368 0.00585 0.00849 Eigenvalues --- 0.00952 0.01197 0.01250 0.01466 0.01748 Eigenvalues --- 0.02074 0.02281 0.02387 0.02507 0.02895 Eigenvalues --- 0.03136 0.03234 0.03597 0.03652 0.04064 Eigenvalues --- 0.04430 0.04515 0.04700 0.04901 0.05445 Eigenvalues --- 0.06850 0.07214 0.07601 0.07698 0.08259 Eigenvalues --- 0.09234 0.09778 0.10072 0.11239 0.12379 Eigenvalues --- 0.13765 0.14629 0.15153 0.16931 0.25555 Eigenvalues --- 0.26304 0.26738 0.28400 0.29920 0.32016 Eigenvalues --- 0.32048 0.33253 0.33359 0.35452 0.36268 Eigenvalues --- 0.36670 0.38150 0.38920 0.39282 0.39595 Eigenvalues --- 0.40377 0.40982 0.44206 0.46603 0.60097 Eigenvalues --- 0.77993 1.06646 1.08240 Eigenvectors required to have negative eigenvalues: R8 R5 R16 D15 D11 1 -0.51844 -0.48466 0.18056 -0.15610 0.15445 D79 D80 R23 D65 D45 1 -0.14942 -0.14871 -0.14674 0.14347 -0.14057 RFO step: Lambda0=1.675924274D-05 Lambda=-3.88254173D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06146790 RMS(Int)= 0.00136609 Iteration 2 RMS(Cart)= 0.00181747 RMS(Int)= 0.00041571 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00041571 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81161 -0.00005 0.00000 0.00325 0.00331 2.81492 R2 2.66699 -0.00099 0.00000 -0.00935 -0.00938 2.65761 R3 2.30612 0.00011 0.00000 0.00137 0.00137 2.30749 R4 2.66420 0.00123 0.00000 -0.00062 -0.00073 2.66347 R5 4.09890 -0.00079 0.00000 0.00578 0.00568 4.10458 R6 2.06501 0.00018 0.00000 -0.00099 -0.00099 2.06402 R7 2.81384 -0.00061 0.00000 -0.00667 -0.00670 2.80714 R8 4.09270 -0.00068 0.00000 0.02373 0.02371 4.11641 R9 2.06454 -0.00002 0.00000 0.00068 0.00068 2.06521 R10 2.66330 -0.00011 0.00000 0.00161 0.00154 2.66484 R11 2.30644 0.00015 0.00000 -0.00023 -0.00023 2.30621 R12 2.81924 -0.00107 0.00000 -0.01447 -0.01440 2.80485 R13 2.87614 0.00011 0.00000 0.00461 0.00451 2.88065 R14 2.12707 0.00009 0.00000 0.00308 0.00308 2.13015 R15 2.12441 -0.00003 0.00000 -0.00086 -0.00086 2.12356 R16 2.63241 0.00223 0.00000 0.01177 0.01188 2.64429 R17 2.08295 0.00010 0.00000 0.00052 0.00052 2.08346 R18 2.81868 -0.00108 0.00000 -0.01045 -0.01060 2.80807 R19 2.63485 0.00086 0.00000 0.00137 0.00153 2.63638 R20 2.08249 0.00005 0.00000 0.00126 0.00126 2.08375 R21 2.12750 0.00002 0.00000 0.00116 0.00116 2.12867 R22 2.12360 0.00005 0.00000 0.00161 0.00161 2.12521 R23 2.63804 0.00031 0.00000 0.00356 0.00384 2.64189 R24 2.07815 0.00002 0.00000 -0.00146 -0.00146 2.07669 R25 2.07782 -0.00004 0.00000 -0.00033 -0.00033 2.07749 A1 1.90308 -0.00003 0.00000 0.00063 0.00071 1.90379 A2 2.35401 0.00017 0.00000 -0.00203 -0.00207 2.35194 A3 2.02608 -0.00014 0.00000 0.00140 0.00137 2.02745 A4 1.86878 -0.00045 0.00000 -0.00642 -0.00663 1.86216 A5 1.75654 -0.00001 0.00000 -0.03855 -0.03799 1.71855 A6 2.09684 0.00020 0.00000 0.01025 0.01031 2.10715 A7 1.88033 -0.00011 0.00000 -0.01345 -0.01567 1.86466 A8 2.19603 0.00027 0.00000 0.00532 0.00543 2.20146 A9 1.55410 0.00010 0.00000 0.03024 0.03107 1.58517 A10 1.86575 0.00015 0.00000 0.00757 0.00771 1.87346 A11 1.86992 0.00007 0.00000 0.01494 0.01300 1.88292 A12 2.19491 0.00009 0.00000 0.00286 0.00289 2.19780 A13 1.72711 -0.00010 0.00000 0.02410 0.02443 1.75154 A14 2.10603 -0.00020 0.00000 -0.01054 -0.01057 2.09545 A15 1.58053 -0.00009 0.00000 -0.03499 -0.03409 1.54644 A16 1.90492 -0.00040 0.00000 -0.00655 -0.00660 1.89832 A17 2.35174 0.00019 0.00000 0.00681 0.00683 2.35857 A18 2.02652 0.00021 0.00000 -0.00025 -0.00023 2.02629 A19 1.88202 0.00073 0.00000 0.00483 0.00477 1.88679 A20 1.98256 0.00004 0.00000 -0.00248 -0.00329 1.97927 A21 1.87474 -0.00008 0.00000 -0.00428 -0.00406 1.87068 A22 1.91970 0.00011 0.00000 0.01040 0.01066 1.93037 A23 1.90566 0.00005 0.00000 -0.00253 -0.00212 1.90354 A24 1.91915 -0.00006 0.00000 0.00170 0.00173 1.92088 A25 1.85728 -0.00007 0.00000 -0.00317 -0.00327 1.85401 A26 1.74874 -0.00036 0.00000 -0.01324 -0.01363 1.73511 A27 1.61258 0.00022 0.00000 0.00632 0.00592 1.61850 A28 1.70669 0.00000 0.00000 -0.00118 -0.00054 1.70616 A29 2.08946 0.00003 0.00000 0.00394 0.00390 2.09337 A30 2.01849 0.00006 0.00000 0.00407 0.00403 2.02252 A31 2.10419 -0.00004 0.00000 -0.00501 -0.00489 2.09930 A32 1.73956 -0.00035 0.00000 0.00392 0.00351 1.74307 A33 1.62478 0.00035 0.00000 -0.01433 -0.01469 1.61009 A34 1.70730 -0.00011 0.00000 -0.00667 -0.00609 1.70121 A35 2.08560 0.00002 0.00000 0.01196 0.01181 2.09742 A36 2.02084 0.00019 0.00000 0.00201 0.00208 2.02291 A37 2.10405 -0.00018 0.00000 -0.00702 -0.00705 2.09700 A38 1.97828 0.00049 0.00000 0.00564 0.00465 1.98293 A39 1.90700 -0.00015 0.00000 -0.00165 -0.00117 1.90583 A40 1.92061 -0.00018 0.00000 -0.00290 -0.00283 1.91778 A41 1.87285 -0.00018 0.00000 0.00324 0.00352 1.87637 A42 1.92239 -0.00005 0.00000 0.00191 0.00223 1.92463 A43 1.85819 0.00003 0.00000 -0.00693 -0.00709 1.85110 A44 2.06261 -0.00046 0.00000 -0.00625 -0.00670 2.05591 A45 2.10951 -0.00002 0.00000 -0.00718 -0.00699 2.10252 A46 2.09835 0.00048 0.00000 0.01518 0.01534 2.11368 A47 2.06118 -0.00003 0.00000 0.00217 0.00175 2.06293 A48 2.10764 0.00007 0.00000 0.00011 0.00031 2.10796 A49 2.10250 -0.00004 0.00000 -0.00354 -0.00340 2.09909 D1 -0.00435 0.00008 0.00000 -0.01273 -0.01249 -0.01684 D2 1.95835 -0.00019 0.00000 -0.04541 -0.04643 1.91192 D3 -2.66446 -0.00003 0.00000 -0.03035 -0.03043 -2.69489 D4 3.13216 0.00013 0.00000 -0.01320 -0.01279 3.11936 D5 -1.18833 -0.00014 0.00000 -0.04588 -0.04674 -1.23507 D6 0.47204 0.00002 0.00000 -0.03083 -0.03073 0.44131 D7 0.01551 -0.00006 0.00000 0.00709 0.00677 0.02229 D8 -3.12207 -0.00010 0.00000 0.00747 0.00703 -3.11504 D9 -0.00795 -0.00007 0.00000 0.01279 0.01279 0.00484 D10 1.82996 -0.00008 0.00000 0.04880 0.04894 1.87891 D11 -2.64559 -0.00009 0.00000 0.01597 0.01570 -2.62990 D12 -1.88455 0.00019 0.00000 0.06489 0.06453 -1.82001 D13 -0.04663 0.00017 0.00000 0.10090 0.10068 0.05405 D14 1.76100 0.00016 0.00000 0.06807 0.06744 1.82843 D15 2.61705 0.00001 0.00000 0.03314 0.03343 2.65047 D16 -1.82822 -0.00001 0.00000 0.06916 0.06958 -1.75865 D17 -0.02059 -0.00002 0.00000 0.03633 0.03633 0.01574 D18 -0.84326 0.00015 0.00000 -0.05446 -0.05495 -0.89821 D19 -2.94854 0.00010 0.00000 -0.06410 -0.06427 -3.01282 D20 1.21549 0.00023 0.00000 -0.05318 -0.05355 1.16194 D21 1.11057 -0.00039 0.00000 -0.08220 -0.08204 1.02853 D22 -0.99472 -0.00044 0.00000 -0.09184 -0.09137 -1.08608 D23 -3.11387 -0.00030 0.00000 -0.08092 -0.08064 3.08868 D24 -2.94672 -0.00008 0.00000 -0.06771 -0.06775 -3.01448 D25 1.23118 -0.00013 0.00000 -0.07734 -0.07708 1.15410 D26 -0.88797 0.00001 0.00000 -0.06642 -0.06635 -0.95433 D27 0.01782 0.00002 0.00000 -0.00899 -0.00922 0.00861 D28 -3.12015 -0.00006 0.00000 -0.01322 -0.01364 -3.13379 D29 -1.92088 -0.00006 0.00000 -0.03666 -0.03554 -1.95641 D30 1.22433 -0.00014 0.00000 -0.04089 -0.03996 1.18437 D31 2.68641 0.00015 0.00000 -0.00769 -0.00767 2.67874 D32 -0.45157 0.00006 0.00000 -0.01192 -0.01209 -0.46366 D33 -1.03179 -0.00013 0.00000 -0.08542 -0.08561 -1.11739 D34 1.07609 -0.00011 0.00000 -0.08196 -0.08237 0.99373 D35 -3.09020 -0.00011 0.00000 -0.08604 -0.08631 3.10667 D36 0.90359 0.00002 0.00000 -0.06352 -0.06325 0.84033 D37 3.01147 0.00004 0.00000 -0.06006 -0.06001 2.95146 D38 -1.15482 0.00004 0.00000 -0.06415 -0.06396 -1.21878 D39 3.01877 -0.00022 0.00000 -0.07833 -0.07836 2.94041 D40 -1.15654 -0.00019 0.00000 -0.07487 -0.07512 -1.23165 D41 0.96036 -0.00019 0.00000 -0.07896 -0.07907 0.88129 D42 -0.02051 0.00002 0.00000 0.00099 0.00131 -0.01920 D43 3.11823 0.00008 0.00000 0.00436 0.00480 3.12303 D44 1.16764 0.00005 0.00000 -0.04259 -0.04336 1.12428 D45 -0.55526 0.00000 0.00000 -0.04312 -0.04312 -0.59838 D46 2.97984 -0.00012 0.00000 -0.04985 -0.05013 2.92971 D47 -3.00627 0.00008 0.00000 -0.05031 -0.05085 -3.05713 D48 1.55401 0.00003 0.00000 -0.05083 -0.05062 1.50339 D49 -1.19407 -0.00009 0.00000 -0.05756 -0.05762 -1.25170 D50 -0.99181 0.00001 0.00000 -0.05101 -0.05145 -1.04327 D51 -2.71472 -0.00004 0.00000 -0.05153 -0.05121 -2.76593 D52 0.82039 -0.00016 0.00000 -0.05826 -0.05822 0.76217 D53 -0.02928 0.00006 0.00000 0.07370 0.07371 0.04443 D54 2.05829 0.00005 0.00000 0.08032 0.08039 2.13867 D55 -2.19056 -0.00010 0.00000 0.06932 0.06956 -2.12101 D56 -2.12108 0.00010 0.00000 0.08253 0.08245 -2.03863 D57 -0.03352 0.00009 0.00000 0.08915 0.08913 0.05561 D58 2.00082 -0.00006 0.00000 0.07815 0.07830 2.07912 D59 2.13047 0.00018 0.00000 0.08685 0.08664 2.21712 D60 -2.06514 0.00017 0.00000 0.09347 0.09332 -1.97182 D61 -0.03080 0.00002 0.00000 0.08247 0.08249 0.05168 D62 -1.19913 0.00011 0.00000 -0.00099 -0.00018 -1.19930 D63 1.77210 0.00016 0.00000 0.01212 0.01257 1.78467 D64 0.60154 -0.00017 0.00000 -0.01195 -0.01184 0.58970 D65 -2.71042 -0.00012 0.00000 0.00115 0.00091 -2.70951 D66 -2.95310 -0.00002 0.00000 -0.00269 -0.00238 -2.95548 D67 0.01812 0.00003 0.00000 0.01041 0.01037 0.02849 D68 -1.13257 -0.00019 0.00000 -0.05163 -0.05086 -1.18343 D69 3.04363 -0.00018 0.00000 -0.05529 -0.05473 2.98890 D70 1.02774 -0.00010 0.00000 -0.04987 -0.04944 0.97829 D71 0.59818 0.00002 0.00000 -0.06301 -0.06299 0.53519 D72 -1.50880 0.00002 0.00000 -0.06667 -0.06686 -1.57567 D73 2.75849 0.00010 0.00000 -0.06125 -0.06158 2.69691 D74 -2.94123 0.00007 0.00000 -0.04666 -0.04635 -2.98758 D75 1.23497 0.00008 0.00000 -0.05032 -0.05023 1.18474 D76 -0.78092 0.00016 0.00000 -0.04490 -0.04494 -0.82586 D77 1.19190 -0.00003 0.00000 0.00970 0.00879 1.20069 D78 -1.78548 0.00000 0.00000 0.01866 0.01805 -1.76744 D79 -0.60464 0.00017 0.00000 0.01142 0.01139 -0.59325 D80 2.70117 0.00020 0.00000 0.02038 0.02064 2.72181 D81 2.95401 0.00002 0.00000 -0.00808 -0.00831 2.94570 D82 -0.02337 0.00005 0.00000 0.00088 0.00095 -0.02242 D83 -0.00879 0.00007 0.00000 0.02766 0.02767 0.01888 D84 2.96909 0.00005 0.00000 0.01909 0.01882 2.98792 D85 -2.98115 0.00008 0.00000 0.01689 0.01712 -2.96403 D86 -0.00326 0.00005 0.00000 0.00832 0.00827 0.00501 Item Value Threshold Converged? Maximum Force 0.002234 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.242520 0.001800 NO RMS Displacement 0.061489 0.001200 NO Predicted change in Energy=-2.362676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.109581 1.253779 -1.171003 2 6 0 1.013125 0.159993 -0.716996 3 6 0 0.980466 0.166505 0.692060 4 6 0 0.057160 1.253100 1.108527 5 8 0 -0.460325 1.876037 -0.045918 6 8 0 -0.329164 1.697688 2.177381 7 8 0 -0.218453 1.702348 -2.258288 8 6 0 -1.476603 -1.234135 0.774695 9 6 0 -0.149390 -1.578398 1.343041 10 6 0 -0.182853 -1.532922 -1.366209 11 6 0 -1.486317 -1.175769 -0.748532 12 1 0 -2.201315 -2.026577 1.117426 13 1 0 -1.849010 -0.262938 1.199992 14 1 0 -2.256750 -1.897257 -1.141922 15 1 0 -1.812756 -0.155209 -1.090070 16 6 0 0.694315 -2.462363 0.661273 17 6 0 0.665369 -2.444026 -0.736333 18 1 0 -0.100446 -1.358762 -2.451918 19 1 0 -0.038271 -1.430588 2.429945 20 1 0 1.408470 -3.012601 -1.313494 21 1 0 1.456698 -3.036713 1.205840 22 1 0 1.847084 -0.169960 -1.340390 23 1 0 1.792358 -0.145595 1.353706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489591 0.000000 3 C 2.326287 1.409450 0.000000 4 C 2.280132 2.332656 1.485473 0.000000 5 O 1.406348 2.359281 2.354356 1.410171 0.000000 6 O 3.406058 3.541704 2.503165 1.220391 2.234294 7 O 1.221069 2.504241 3.535643 3.407818 2.232320 8 C 3.534323 3.219858 2.829455 2.941125 3.373336 9 C 3.795880 2.935506 2.178311 2.848691 3.736175 10 C 2.808794 2.172051 2.911673 3.734146 3.666220 11 C 2.937358 2.834161 3.156268 3.424966 3.295428 12 H 4.619295 4.298700 3.887708 3.982094 4.428861 13 H 3.429012 3.470667 2.906605 2.437257 2.838301 14 H 3.940736 3.886506 4.254666 4.510372 4.320431 15 H 2.384780 2.867776 3.328901 3.211502 2.654295 16 C 4.184358 2.979600 2.644575 3.796139 4.544780 17 C 3.764518 2.627209 2.992401 4.176383 4.517389 18 H 2.917229 2.560589 3.657788 4.418533 4.047502 19 H 4.493830 3.679486 2.570754 2.992898 4.152324 20 H 4.461997 3.252301 3.783140 5.088068 5.384973 21 H 5.086495 3.756725 3.278928 4.513389 5.420054 22 H 2.252696 1.092235 2.234970 3.350541 3.344533 23 H 3.341278 2.233471 1.092863 2.242181 3.334745 6 7 8 9 10 6 O 0.000000 7 O 4.437053 0.000000 8 C 3.446699 4.405094 0.000000 9 C 3.385437 4.872128 1.484260 0.000000 10 C 4.797425 3.356195 2.519233 2.709839 0.000000 11 C 4.261071 3.488609 1.524375 2.514788 1.485969 12 H 4.301000 5.406669 1.127225 2.112383 3.238261 13 H 2.666323 4.298926 1.123738 2.153974 3.312753 14 H 5.258992 4.284633 2.172966 3.273787 2.117569 15 H 4.038627 2.712389 2.180465 3.272962 2.151960 16 C 4.544460 5.167377 2.496857 1.399300 2.396657 17 C 5.160681 4.504431 2.887055 2.395191 1.395111 18 H 5.551992 3.069497 3.510038 3.801624 1.102672 19 H 3.151908 5.641567 2.201646 1.102522 3.800285 20 H 6.114934 5.076441 3.980844 3.397212 2.173600 21 H 5.152451 6.104507 3.469788 2.173713 3.400728 22 H 4.538599 2.935049 4.080803 3.629106 2.445194 23 H 2.928650 4.528217 3.493749 2.413177 3.636492 11 12 13 14 15 11 C 0.000000 12 H 2.171842 0.000000 13 H 2.182097 1.800377 0.000000 14 H 1.126441 2.263726 2.884755 0.000000 15 H 1.124612 2.919937 2.292881 1.798486 0.000000 16 C 2.897935 2.963555 3.405317 3.504232 3.830870 17 C 2.497675 3.439268 3.850792 3.000373 3.391890 18 H 2.203554 4.195217 4.194609 2.579867 2.497033 19 H 3.502068 2.599359 2.480920 4.230563 4.143174 20 H 3.474612 4.462305 4.948680 3.835006 4.311717 21 H 3.992997 3.795952 4.315271 4.538728 4.925809 22 H 3.531785 5.086985 4.485900 4.456950 3.668420 23 H 4.028693 4.420785 3.646499 5.068704 4.355339 16 17 18 19 20 16 C 0.000000 17 C 1.398025 0.000000 18 H 3.397283 2.169678 0.000000 19 H 2.174728 3.398158 4.882787 0.000000 20 H 2.170826 1.099360 2.511577 4.313833 0.000000 21 H 1.098936 2.179338 4.315021 2.512569 2.519911 22 H 3.254326 2.633005 2.538034 4.399906 2.876407 23 H 2.655668 3.304717 4.420097 2.482076 3.934597 21 22 23 21 H 0.000000 22 H 3.854084 0.000000 23 H 2.914291 2.694763 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 -1.453486 -1.118123 -0.229216 2 6 0 -0.307267 -0.723338 -1.094784 3 6 0 -0.276481 0.685712 -1.108108 4 6 0 -1.392467 1.161092 -0.250659 5 8 0 -2.070060 0.041284 0.274201 6 8 0 -1.824740 2.253528 0.079613 7 8 0 -1.946411 -2.181735 0.112490 8 6 0 1.011554 0.814473 1.407881 9 6 0 1.431936 1.328733 0.080535 10 6 0 1.310409 -1.375763 0.199539 11 6 0 0.910894 -0.705533 1.464168 12 1 0 1.779002 1.160662 2.157422 13 1 0 0.036351 1.277154 1.720440 14 1 0 1.585127 -1.091420 2.279870 15 1 0 -0.132598 -1.009257 1.753353 16 6 0 2.334622 0.596234 -0.698338 17 6 0 2.276509 -0.798659 -0.625043 18 1 0 1.110397 -2.458733 0.144267 19 1 0 1.319363 2.414761 -0.072518 20 1 0 2.862516 -1.415064 -1.321630 21 1 0 2.958160 1.099746 -1.450227 22 1 0 0.043362 -1.382787 -1.891756 23 1 0 0.090680 1.311349 -1.925494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201269 0.8819104 0.6760665 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6643993332 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999360 0.026008 0.001203 0.024540 Ang= 4.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.501960048818E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9989 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 0.001515436 -0.000606579 -0.002617680 2 6 -0.001816568 0.001636275 0.001373988 3 6 0.003787546 -0.001623038 0.001278105 4 6 -0.001228812 -0.000014970 -0.000872886 5 8 -0.001695625 0.002439622 0.001432563 6 8 0.000155286 0.000105586 -0.000038057 7 8 0.000116595 -0.000399184 0.000527649 8 6 -0.002957559 -0.000551399 -0.002924151 9 6 0.006478143 -0.003975953 -0.000789911 10 6 0.003574322 -0.002081984 -0.001021874 11 6 -0.002652668 0.000564296 0.001892861 12 1 -0.000026318 0.000329652 -0.000179802 13 1 0.000359833 0.000228465 -0.000054729 14 1 0.000220422 -0.000141258 0.000303027 15 1 -0.000237768 -0.000257842 -0.000008748 16 6 -0.005663208 0.004119483 0.001892975 17 6 -0.000034191 0.000665323 0.001330615 18 1 -0.000183728 0.000089522 -0.000016744 19 1 0.000272672 0.000043970 -0.000215299 20 1 -0.000002972 0.000026656 -0.000195404 21 1 0.000256980 -0.000065114 -0.000820663 22 1 -0.000436523 -0.000250992 -0.000124749 23 1 0.000198705 -0.000280537 -0.000151086 ------------------------------------------------------------------- Cartesian Forces: Max 0.006478143 RMS 0.001750920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005693414 RMS 0.000717387 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 18 19 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07107 0.00060 0.00301 0.00647 0.00882 Eigenvalues --- 0.01025 0.01191 0.01243 0.01439 0.01765 Eigenvalues --- 0.02086 0.02252 0.02359 0.02509 0.02873 Eigenvalues --- 0.03175 0.03270 0.03623 0.03664 0.04054 Eigenvalues --- 0.04429 0.04531 0.04686 0.04914 0.05504 Eigenvalues --- 0.06912 0.07240 0.07578 0.07799 0.08277 Eigenvalues --- 0.09186 0.09815 0.10068 0.11241 0.12392 Eigenvalues --- 0.13655 0.14624 0.15162 0.16916 0.25557 Eigenvalues --- 0.26366 0.26782 0.28546 0.29941 0.32035 Eigenvalues --- 0.32049 0.33247 0.33381 0.35489 0.36252 Eigenvalues --- 0.36686 0.38162 0.38904 0.39277 0.39582 Eigenvalues --- 0.40379 0.40987 0.44156 0.46710 0.60074 Eigenvalues --- 0.77947 1.06645 1.08239 Eigenvectors required to have negative eigenvalues: R8 R5 R16 D11 D15 1 -0.51742 -0.48517 0.18006 0.16009 -0.15705 D80 D79 R23 D71 D65 1 -0.15236 -0.14901 -0.14638 0.14347 0.14312 RFO step: Lambda0=3.431526049D-05 Lambda=-4.89383740D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01659981 RMS(Int)= 0.00011971 Iteration 2 RMS(Cart)= 0.00015151 RMS(Int)= 0.00005171 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81492 0.00011 0.00000 -0.00370 -0.00367 2.81125 R2 2.65761 0.00227 0.00000 0.00672 0.00670 2.66431 R3 2.30749 -0.00065 0.00000 -0.00117 -0.00117 2.30631 R4 2.66347 -0.00033 0.00000 -0.00050 -0.00045 2.66302 R5 4.10458 0.00073 0.00000 0.00098 0.00099 4.10557 R6 2.06402 -0.00019 0.00000 0.00069 0.00069 2.06471 R7 2.80714 0.00161 0.00000 0.00819 0.00818 2.81532 R8 4.11641 0.00038 0.00000 -0.01865 -0.01865 4.09776 R9 2.06521 0.00014 0.00000 -0.00041 -0.00041 2.06480 R10 2.66484 0.00077 0.00000 -0.00243 -0.00247 2.66236 R11 2.30621 -0.00004 0.00000 0.00062 0.00062 2.30683 R12 2.80485 0.00315 0.00000 0.01502 0.01502 2.81986 R13 2.88065 -0.00178 0.00000 -0.00560 -0.00565 2.87501 R14 2.13015 -0.00027 0.00000 -0.00233 -0.00233 2.12781 R15 2.12356 0.00006 0.00000 0.00020 0.00020 2.12376 R16 2.64429 -0.00569 0.00000 -0.01333 -0.01333 2.63096 R17 2.08346 -0.00018 0.00000 -0.00099 -0.00099 2.08248 R18 2.80807 0.00227 0.00000 0.00973 0.00970 2.81778 R19 2.63638 -0.00148 0.00000 -0.00235 -0.00233 2.63405 R20 2.08375 0.00002 0.00000 -0.00073 -0.00073 2.08302 R21 2.12867 -0.00017 0.00000 -0.00076 -0.00076 2.12791 R22 2.12521 -0.00016 0.00000 -0.00082 -0.00082 2.12439 R23 2.64189 -0.00093 0.00000 -0.00263 -0.00260 2.63929 R24 2.07669 -0.00019 0.00000 0.00136 0.00136 2.07804 R25 2.07749 0.00009 0.00000 0.00049 0.00049 2.07798 A1 1.90379 0.00015 0.00000 -0.00146 -0.00141 1.90237 A2 2.35194 -0.00019 0.00000 0.00215 0.00213 2.35407 A3 2.02745 0.00004 0.00000 -0.00069 -0.00072 2.02673 A4 1.86216 0.00087 0.00000 0.00799 0.00791 1.87006 A5 1.71855 0.00024 0.00000 0.01637 0.01630 1.73486 A6 2.10715 -0.00040 0.00000 -0.00636 -0.00630 2.10085 A7 1.86466 0.00002 0.00000 0.00994 0.00966 1.87432 A8 2.20146 -0.00046 0.00000 -0.00493 -0.00491 2.19655 A9 1.58517 -0.00029 0.00000 -0.01735 -0.01725 1.56792 A10 1.87346 -0.00071 0.00000 -0.00922 -0.00919 1.86427 A11 1.88292 -0.00031 0.00000 -0.00590 -0.00611 1.87681 A12 2.19780 0.00019 0.00000 0.00123 0.00120 2.19900 A13 1.75154 0.00043 0.00000 -0.00831 -0.00838 1.74317 A14 2.09545 0.00054 0.00000 0.00632 0.00632 2.10177 A15 1.54644 -0.00002 0.00000 0.01670 0.01680 1.56324 A16 1.89832 0.00087 0.00000 0.00645 0.00644 1.90476 A17 2.35857 -0.00043 0.00000 -0.00648 -0.00648 2.35209 A18 2.02629 -0.00044 0.00000 0.00003 0.00004 2.02633 A19 1.88679 -0.00118 0.00000 -0.00370 -0.00373 1.88306 A20 1.97927 0.00006 0.00000 0.00076 0.00071 1.97998 A21 1.87068 0.00007 0.00000 -0.00041 -0.00040 1.87028 A22 1.93037 -0.00008 0.00000 -0.00628 -0.00627 1.92410 A23 1.90354 -0.00008 0.00000 0.00310 0.00313 1.90668 A24 1.92088 -0.00005 0.00000 0.00045 0.00043 1.92132 A25 1.85401 0.00008 0.00000 0.00267 0.00266 1.85666 A26 1.73511 0.00062 0.00000 0.00882 0.00883 1.74394 A27 1.61850 -0.00011 0.00000 0.00542 0.00540 1.62390 A28 1.70616 -0.00033 0.00000 -0.00834 -0.00829 1.69787 A29 2.09337 -0.00052 0.00000 -0.00994 -0.00995 2.08342 A30 2.02252 0.00022 0.00000 0.00222 0.00220 2.02472 A31 2.09930 0.00023 0.00000 0.00538 0.00540 2.10470 A32 1.74307 0.00070 0.00000 -0.00533 -0.00533 1.73774 A33 1.61009 -0.00050 0.00000 0.00476 0.00468 1.61477 A34 1.70121 -0.00001 0.00000 0.00420 0.00423 1.70544 A35 2.09742 -0.00044 0.00000 -0.00581 -0.00581 2.09161 A36 2.02291 -0.00018 0.00000 -0.00237 -0.00237 2.02055 A37 2.09700 0.00056 0.00000 0.00685 0.00685 2.10385 A38 1.98293 -0.00067 0.00000 -0.00029 -0.00036 1.98257 A39 1.90583 -0.00001 0.00000 0.00023 0.00026 1.90609 A40 1.91778 0.00027 0.00000 0.00207 0.00208 1.91986 A41 1.87637 0.00033 0.00000 -0.00251 -0.00250 1.87387 A42 1.92463 0.00020 0.00000 -0.00182 -0.00179 1.92283 A43 1.85110 -0.00009 0.00000 0.00243 0.00242 1.85352 A44 2.05591 0.00140 0.00000 0.00840 0.00832 2.06422 A45 2.10252 0.00011 0.00000 0.00772 0.00773 2.11025 A46 2.11368 -0.00154 0.00000 -0.01743 -0.01740 2.09628 A47 2.06293 -0.00007 0.00000 -0.00198 -0.00204 2.06089 A48 2.10796 -0.00011 0.00000 -0.00128 -0.00126 2.10669 A49 2.09909 0.00019 0.00000 0.00469 0.00469 2.10378 D1 -0.01684 -0.00017 0.00000 -0.00458 -0.00460 -0.02144 D2 1.91192 0.00018 0.00000 0.01446 0.01443 1.92635 D3 -2.69489 -0.00010 0.00000 0.00264 0.00261 -2.69228 D4 3.11936 -0.00009 0.00000 -0.00461 -0.00461 3.11475 D5 -1.23507 0.00026 0.00000 0.01443 0.01442 -1.22065 D6 0.44131 -0.00002 0.00000 0.00261 0.00260 0.44391 D7 0.02229 -0.00004 0.00000 -0.00180 -0.00181 0.02047 D8 -3.11504 -0.00011 0.00000 -0.00179 -0.00182 -3.11686 D9 0.00484 0.00029 0.00000 0.00868 0.00867 0.01351 D10 1.87891 0.00033 0.00000 -0.00729 -0.00728 1.87163 D11 -2.62990 0.00014 0.00000 0.01066 0.01063 -2.61927 D12 -1.82001 -0.00033 0.00000 -0.01655 -0.01663 -1.83665 D13 0.05405 -0.00029 0.00000 -0.03252 -0.03258 0.02147 D14 1.82843 -0.00047 0.00000 -0.01457 -0.01467 1.81376 D15 2.65047 0.00026 0.00000 0.00077 0.00078 2.65125 D16 -1.75865 0.00030 0.00000 -0.01520 -0.01517 -1.77381 D17 0.01574 0.00012 0.00000 0.00275 0.00274 0.01848 D18 -0.89821 -0.00039 0.00000 0.00907 0.00897 -0.88924 D19 -3.01282 0.00007 0.00000 0.01476 0.01469 -2.99813 D20 1.16194 -0.00042 0.00000 0.00643 0.00633 1.16828 D21 1.02853 0.00064 0.00000 0.02658 0.02666 1.05519 D22 -1.08608 0.00110 0.00000 0.03227 0.03238 -1.05370 D23 3.08868 0.00062 0.00000 0.02395 0.02402 3.11270 D24 -3.01448 0.00004 0.00000 0.01695 0.01695 -2.99752 D25 1.15410 0.00050 0.00000 0.02264 0.02267 1.17677 D26 -0.95433 0.00002 0.00000 0.01431 0.01432 -0.94001 D27 0.00861 -0.00030 0.00000 -0.01000 -0.01001 -0.00140 D28 -3.13379 -0.00005 0.00000 -0.00696 -0.00696 -3.14076 D29 -1.95641 0.00010 0.00000 0.00294 0.00299 -1.95342 D30 1.18437 0.00035 0.00000 0.00598 0.00603 1.19040 D31 2.67874 -0.00026 0.00000 -0.01323 -0.01325 2.66549 D32 -0.46366 0.00000 0.00000 -0.01018 -0.01021 -0.47387 D33 -1.11739 0.00045 0.00000 0.02937 0.02927 -1.08813 D34 0.99373 -0.00001 0.00000 0.02175 0.02170 1.01542 D35 3.10667 0.00016 0.00000 0.02710 0.02704 3.13371 D36 0.84033 -0.00025 0.00000 0.01377 0.01376 0.85409 D37 2.95146 -0.00072 0.00000 0.00614 0.00619 2.95764 D38 -1.21878 -0.00055 0.00000 0.01149 0.01153 -1.20726 D39 2.94041 0.00032 0.00000 0.02286 0.02279 2.96320 D40 -1.23165 -0.00014 0.00000 0.01523 0.01522 -1.21643 D41 0.88129 0.00003 0.00000 0.02058 0.02056 0.90185 D42 -0.01920 0.00021 0.00000 0.00713 0.00716 -0.01204 D43 3.12303 0.00001 0.00000 0.00474 0.00476 3.12779 D44 1.12428 0.00001 0.00000 0.00989 0.00979 1.13407 D45 -0.59838 -0.00010 0.00000 0.00067 0.00070 -0.59768 D46 2.92971 0.00003 0.00000 0.00570 0.00567 2.93538 D47 -3.05713 0.00000 0.00000 0.01395 0.01387 -3.04326 D48 1.50339 -0.00011 0.00000 0.00473 0.00478 1.50818 D49 -1.25170 0.00002 0.00000 0.00976 0.00975 -1.24194 D50 -1.04327 0.00009 0.00000 0.01362 0.01355 -1.02972 D51 -2.76593 -0.00002 0.00000 0.00440 0.00446 -2.76147 D52 0.76217 0.00011 0.00000 0.00943 0.00943 0.77159 D53 0.04443 -0.00010 0.00000 -0.01362 -0.01361 0.03082 D54 2.13867 -0.00013 0.00000 -0.01684 -0.01683 2.12184 D55 -2.12101 -0.00009 0.00000 -0.01262 -0.01259 -2.13360 D56 -2.03863 -0.00018 0.00000 -0.01572 -0.01572 -2.05436 D57 0.05561 -0.00020 0.00000 -0.01895 -0.01895 0.03666 D58 2.07912 -0.00016 0.00000 -0.01472 -0.01471 2.06441 D59 2.21712 -0.00020 0.00000 -0.02098 -0.02099 2.19613 D60 -1.97182 -0.00022 0.00000 -0.02420 -0.02422 -1.99604 D61 0.05168 -0.00018 0.00000 -0.01998 -0.01998 0.03170 D62 -1.19930 -0.00018 0.00000 0.00527 0.00540 -1.19391 D63 1.78467 -0.00048 0.00000 -0.00561 -0.00559 1.77908 D64 0.58970 0.00038 0.00000 0.01706 0.01709 0.60679 D65 -2.70951 0.00009 0.00000 0.00619 0.00611 -2.70340 D66 -2.95548 0.00023 0.00000 0.01090 0.01096 -2.94452 D67 0.02849 -0.00006 0.00000 0.00003 -0.00002 0.02847 D68 -1.18343 0.00016 0.00000 0.01410 0.01416 -1.16927 D69 2.98890 0.00036 0.00000 0.01575 0.01580 3.00470 D70 0.97829 0.00017 0.00000 0.01521 0.01525 0.99354 D71 0.53519 -0.00012 0.00000 0.01495 0.01494 0.55013 D72 -1.57567 0.00008 0.00000 0.01660 0.01658 -1.55909 D73 2.69691 -0.00011 0.00000 0.01606 0.01603 2.71294 D74 -2.98758 -0.00015 0.00000 0.01286 0.01286 -2.97472 D75 1.18474 0.00005 0.00000 0.01450 0.01450 1.19924 D76 -0.82586 -0.00014 0.00000 0.01396 0.01395 -0.81192 D77 1.20069 0.00022 0.00000 -0.00440 -0.00453 1.19616 D78 -1.76744 0.00012 0.00000 -0.01419 -0.01426 -1.78170 D79 -0.59325 -0.00021 0.00000 -0.00005 -0.00012 -0.59337 D80 2.72181 -0.00031 0.00000 -0.00984 -0.00986 2.71195 D81 2.94570 -0.00001 0.00000 0.00430 0.00425 2.94995 D82 -0.02242 -0.00011 0.00000 -0.00549 -0.00549 -0.02791 D83 0.01888 -0.00029 0.00000 -0.01742 -0.01745 0.00143 D84 2.98792 -0.00023 0.00000 -0.00830 -0.00834 2.97958 D85 -2.96403 -0.00015 0.00000 -0.00888 -0.00892 -2.97295 D86 0.00501 -0.00009 0.00000 0.00024 0.00019 0.00519 Item Value Threshold Converged? Maximum Force 0.005693 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.059196 0.001800 NO RMS Displacement 0.016588 0.001200 NO Predicted change in Energy=-2.325411D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098614 1.262657 -1.156397 2 6 0 0.998961 0.163961 -0.714418 3 6 0 0.991690 0.162345 0.694773 4 6 0 0.069149 1.251248 1.122232 5 8 0 -0.457303 1.885576 -0.020294 6 8 0 -0.305096 1.687547 2.199145 7 8 0 -0.238540 1.717441 -2.237597 8 6 0 -1.480653 -1.225795 0.760592 9 6 0 -0.148274 -1.565677 1.340186 10 6 0 -0.174258 -1.542353 -1.371788 11 6 0 -1.487854 -1.190200 -0.760362 12 1 0 -2.207390 -2.008557 1.116946 13 1 0 -1.844618 -0.245037 1.171291 14 1 0 -2.246176 -1.928582 -1.144681 15 1 0 -1.824173 -0.179491 -1.119713 16 6 0 0.681923 -2.457620 0.666715 17 6 0 0.669154 -2.447595 -0.729841 18 1 0 -0.089574 -1.370767 -2.457338 19 1 0 -0.038858 -1.407812 2.425317 20 1 0 1.413213 -3.022909 -1.299535 21 1 0 1.442462 -3.039551 1.207246 22 1 0 1.824990 -0.162953 -1.350482 23 1 0 1.815582 -0.150240 1.340815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487650 0.000000 3 C 2.331330 1.409210 0.000000 4 C 2.278848 2.328095 1.489803 0.000000 5 O 1.409894 2.359337 2.362292 1.408862 0.000000 6 O 3.406343 3.537051 2.504202 1.220720 2.233449 7 O 1.220449 2.502955 3.539856 3.405945 2.234403 8 C 3.515867 3.202431 2.836149 2.944216 3.367144 9 C 3.780655 2.920479 2.168441 2.833697 3.722573 10 C 2.826470 2.172576 2.921661 3.752811 3.695584 11 C 2.947919 2.831980 3.177252 3.453851 3.327180 12 H 4.602888 4.284205 3.889108 3.976052 4.418189 13 H 3.386358 3.436440 2.904767 2.429769 2.807851 14 H 3.960074 3.885200 4.270754 4.539928 4.360288 15 H 2.403798 2.872683 3.367238 3.264660 2.709531 16 C 4.183831 2.980055 2.638363 3.786645 4.542374 17 C 3.778020 2.632344 2.990876 4.179906 4.533070 18 H 2.943261 2.564774 3.668155 4.439986 4.083892 19 H 4.469785 3.661349 2.553861 2.963156 4.123410 20 H 4.484946 3.266513 3.781639 5.093121 5.406340 21 H 5.089374 3.761911 3.273830 4.506015 5.419671 22 H 2.247311 1.092600 2.232325 3.346231 3.342863 23 H 3.343699 2.233736 1.092648 2.249883 3.341133 6 7 8 9 10 6 O 0.000000 7 O 4.437342 0.000000 8 C 3.455275 4.381167 0.000000 9 C 3.368363 4.856701 1.492207 0.000000 10 C 4.816735 3.373428 2.520698 2.712199 0.000000 11 C 4.294068 3.492475 1.521388 2.519476 1.491102 12 H 4.295470 5.386315 1.125989 2.118003 3.247270 13 H 2.676097 4.248685 1.123846 2.156432 3.307624 14 H 5.293898 4.303319 2.170254 3.272225 2.119810 15 H 4.099786 2.713346 2.179061 3.283482 2.154797 16 C 4.528239 5.168502 2.490570 1.392247 2.392959 17 C 5.160185 4.521589 2.887188 2.393946 1.393880 18 H 5.575174 3.099598 3.508731 3.802976 1.102285 19 H 3.115009 5.616925 2.209799 1.101999 3.801899 20 H 6.114061 5.106777 3.980981 3.395570 2.171942 21 H 5.136465 6.109148 3.468978 2.172652 3.392168 22 H 4.534476 2.929337 4.063686 3.619545 2.429032 23 H 2.934530 4.529093 3.515486 2.420783 3.640832 11 12 13 14 15 11 C 0.000000 12 H 2.170651 0.000000 13 H 2.179884 1.801267 0.000000 14 H 1.126039 2.263372 2.891245 0.000000 15 H 1.124178 2.914615 2.292033 1.799453 0.000000 16 C 2.889781 2.958461 3.396105 3.483504 3.829061 17 C 2.496929 3.446430 3.845076 2.990087 3.393077 18 H 2.206245 4.203264 4.185020 2.585568 2.493434 19 H 3.506493 2.602933 2.487046 4.229461 4.154920 20 H 3.473575 4.469570 4.943179 3.822652 4.312544 21 H 3.984762 3.793747 4.314568 4.513520 4.926011 22 H 3.518297 5.074894 4.453325 4.442319 3.656490 23 H 4.050821 4.437090 3.665350 5.083117 4.393504 16 17 18 19 20 16 C 0.000000 17 C 1.396650 0.000000 18 H 3.396493 2.172434 0.000000 19 H 2.171244 3.396682 4.883059 0.000000 20 H 2.172666 1.099619 2.515641 4.311795 0.000000 21 H 1.099653 2.168115 4.308265 2.518050 2.507007 22 H 3.262083 2.634529 2.519821 4.390930 2.889897 23 H 2.657742 3.298447 4.421003 2.489293 3.922446 21 22 23 21 H 0.000000 22 H 3.868219 0.000000 23 H 2.916364 2.691344 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 -1.444406 -1.127699 -0.232709 2 6 0 -0.301433 -0.714512 -1.090610 3 6 0 -0.283154 0.694471 -1.108088 4 6 0 -1.406850 1.150817 -0.242889 5 8 0 -2.077735 0.025235 0.274673 6 8 0 -1.846376 2.239180 0.092428 7 8 0 -1.926764 -2.197422 0.102732 8 6 0 0.994134 0.789469 1.422378 9 6 0 1.400011 1.340951 0.096552 10 6 0 1.342859 -1.369672 0.169213 11 6 0 0.939919 -0.730608 1.454757 12 1 0 1.747975 1.150104 2.177041 13 1 0 0.003155 1.217713 1.734784 14 1 0 1.639091 -1.109404 2.252025 15 1 0 -0.089031 -1.072402 1.751767 16 6 0 2.319877 0.642542 -0.680895 17 6 0 2.292456 -0.753352 -0.644000 18 1 0 1.162141 -2.454578 0.096059 19 1 0 1.260273 2.425628 -0.038911 20 1 0 2.893444 -1.342882 -1.351411 21 1 0 2.941594 1.162611 -1.424019 22 1 0 0.054271 -1.369086 -1.889848 23 1 0 0.073599 1.321912 -1.928407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204378 0.8804079 0.6751491 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5363696614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.006194 -0.000650 -0.005916 Ang= -0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503669342035E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 0.9989 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 -0.000180955 -0.000039314 0.000143115 2 6 0.001022932 -0.000024156 -0.001012150 3 6 -0.001000902 0.000906737 0.000382018 4 6 0.000488151 -0.000436058 0.000999740 5 8 -0.000013692 0.000023794 -0.000294422 6 8 0.000150562 -0.000048044 -0.000234399 7 8 -0.000112863 -0.000061633 0.000001239 8 6 0.001605687 -0.000040957 0.001027444 9 6 -0.002696965 0.001469569 0.000012265 10 6 -0.000927567 0.000525664 0.000292059 11 6 0.000610014 -0.000220440 -0.000720443 12 1 -0.000123910 0.000046973 -0.000029567 13 1 0.000098093 0.000023963 -0.000066429 14 1 0.000075070 -0.000135053 0.000077327 15 1 -0.000069365 -0.000069696 -0.000033472 16 6 0.002199484 -0.001716098 -0.000528237 17 6 -0.000806879 -0.000184970 -0.000629696 18 1 0.000092482 0.000032253 0.000078002 19 1 -0.000310281 -0.000129342 0.000087829 20 1 0.000113471 0.000129535 0.000250508 21 1 0.000027347 0.000142131 0.000302048 22 1 -0.000036417 -0.000043980 -0.000163708 23 1 -0.000203496 -0.000150879 0.000058930 ------------------------------------------------------------------- Cartesian Forces: Max 0.002696965 RMS 0.000665882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001974917 RMS 0.000263880 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 16 18 19 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07126 -0.00304 0.00274 0.00604 0.00887 Eigenvalues --- 0.00896 0.01139 0.01235 0.01544 0.01762 Eigenvalues --- 0.02139 0.02242 0.02328 0.02517 0.02877 Eigenvalues --- 0.03202 0.03278 0.03629 0.03726 0.04068 Eigenvalues --- 0.04447 0.04541 0.04692 0.04930 0.05557 Eigenvalues --- 0.06957 0.07288 0.07558 0.08128 0.08346 Eigenvalues --- 0.09169 0.09833 0.10197 0.11232 0.12393 Eigenvalues --- 0.13746 0.14663 0.15149 0.16921 0.25635 Eigenvalues --- 0.26419 0.26888 0.28780 0.30210 0.32047 Eigenvalues --- 0.32096 0.33242 0.33463 0.35557 0.36238 Eigenvalues --- 0.36683 0.38225 0.38883 0.39324 0.39638 Eigenvalues --- 0.40387 0.41002 0.44062 0.46821 0.60084 Eigenvalues --- 0.78014 1.06650 1.08239 Eigenvectors required to have negative eigenvalues: R8 R5 R16 D11 D80 1 -0.51846 -0.48521 0.18534 0.16825 -0.15494 D15 D31 R23 D65 D79 1 -0.14672 -0.14643 -0.14611 0.14506 -0.14332 RFO step: Lambda0=2.520545305D-07 Lambda=-3.11962011D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08814275 RMS(Int)= 0.00308431 Iteration 2 RMS(Cart)= 0.00390859 RMS(Int)= 0.00080027 Iteration 3 RMS(Cart)= 0.00000627 RMS(Int)= 0.00080026 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81125 0.00002 0.00000 0.00191 0.00187 2.81312 R2 2.66431 0.00004 0.00000 0.00366 0.00342 2.66773 R3 2.30631 0.00001 0.00000 -0.00029 -0.00029 2.30602 R4 2.66302 0.00086 0.00000 0.00570 0.00518 2.66820 R5 4.10557 0.00006 0.00000 0.02379 0.02382 4.12940 R6 2.06471 0.00008 0.00000 -0.00098 -0.00098 2.06374 R7 2.81532 -0.00058 0.00000 -0.01372 -0.01354 2.80177 R8 4.09776 0.00008 0.00000 -0.00966 -0.01014 4.08762 R9 2.06480 -0.00008 0.00000 -0.00003 -0.00003 2.06478 R10 2.66236 0.00033 0.00000 0.00227 0.00216 2.66452 R11 2.30683 -0.00027 0.00000 -0.00146 -0.00146 2.30536 R12 2.81986 -0.00151 0.00000 -0.02983 -0.02979 2.79007 R13 2.87501 0.00048 0.00000 0.01358 0.01387 2.88888 R14 2.12781 0.00004 0.00000 0.00132 0.00132 2.12913 R15 2.12376 -0.00004 0.00000 0.00251 0.00251 2.12627 R16 2.63096 0.00197 0.00000 0.03132 0.03153 2.66249 R17 2.08248 0.00004 0.00000 0.00214 0.00214 2.08461 R18 2.81778 -0.00079 0.00000 -0.02063 -0.02040 2.79737 R19 2.63405 0.00021 0.00000 -0.00003 0.00016 2.63422 R20 2.08302 -0.00006 0.00000 -0.00104 -0.00104 2.08198 R21 2.12791 0.00001 0.00000 0.00170 0.00170 2.12960 R22 2.12439 -0.00003 0.00000 -0.00163 -0.00163 2.12276 R23 2.63929 0.00032 0.00000 0.00395 0.00439 2.64367 R24 2.07804 0.00009 0.00000 -0.00190 -0.00190 2.07614 R25 2.07798 -0.00012 0.00000 -0.00162 -0.00162 2.07636 A1 1.90237 0.00000 0.00000 0.00211 0.00199 1.90437 A2 2.35407 0.00003 0.00000 0.00070 0.00056 2.35463 A3 2.02673 -0.00003 0.00000 -0.00293 -0.00301 2.02372 A4 1.87006 -0.00030 0.00000 -0.01089 -0.01078 1.85928 A5 1.73486 0.00002 0.00000 0.05725 0.05838 1.79324 A6 2.10085 0.00009 0.00000 0.00049 0.00080 2.10165 A7 1.87432 -0.00012 0.00000 0.00589 0.00272 1.87704 A8 2.19655 0.00028 0.00000 0.01335 0.01317 2.20972 A9 1.56792 -0.00001 0.00000 -0.05912 -0.05752 1.51039 A10 1.86427 0.00027 0.00000 0.01284 0.01279 1.87706 A11 1.87681 -0.00001 0.00000 -0.00651 -0.01006 1.86675 A12 2.19900 0.00000 0.00000 -0.01331 -0.01316 2.18584 A13 1.74317 -0.00006 0.00000 -0.05981 -0.05833 1.68483 A14 2.10177 -0.00024 0.00000 0.00423 0.00447 2.10624 A15 1.56324 -0.00003 0.00000 0.04983 0.05136 1.61460 A16 1.90476 -0.00016 0.00000 -0.00536 -0.00552 1.89924 A17 2.35209 0.00007 0.00000 0.00610 0.00549 2.35758 A18 2.02633 0.00009 0.00000 -0.00064 -0.00132 2.02501 A19 1.88306 0.00020 0.00000 0.00177 0.00164 1.88470 A20 1.97998 0.00021 0.00000 0.00878 0.00643 1.98641 A21 1.87028 -0.00001 0.00000 0.01768 0.01831 1.88858 A22 1.92410 -0.00006 0.00000 -0.00510 -0.00424 1.91986 A23 1.90668 -0.00016 0.00000 -0.01056 -0.00971 1.89697 A24 1.92132 -0.00004 0.00000 -0.00702 -0.00663 1.91469 A25 1.85666 0.00004 0.00000 -0.00407 -0.00448 1.85219 A26 1.74394 -0.00009 0.00000 0.00494 0.00400 1.74794 A27 1.62390 0.00003 0.00000 -0.02211 -0.02241 1.60149 A28 1.69787 0.00006 0.00000 0.00710 0.00812 1.70599 A29 2.08342 0.00013 0.00000 0.02012 0.01961 2.10303 A30 2.02472 -0.00006 0.00000 -0.01302 -0.01256 2.01215 A31 2.10470 -0.00007 0.00000 -0.00273 -0.00260 2.10210 A32 1.73774 -0.00009 0.00000 -0.00197 -0.00283 1.73491 A33 1.61477 0.00015 0.00000 0.01127 0.01107 1.62584 A34 1.70544 -0.00007 0.00000 -0.00375 -0.00294 1.70250 A35 2.09161 0.00003 0.00000 -0.00526 -0.00581 2.08580 A36 2.02055 0.00009 0.00000 0.00571 0.00619 2.02674 A37 2.10385 -0.00012 0.00000 -0.00284 -0.00268 2.10116 A38 1.98257 0.00011 0.00000 -0.00463 -0.00689 1.97568 A39 1.90609 -0.00004 0.00000 -0.00623 -0.00554 1.90056 A40 1.91986 -0.00005 0.00000 0.00068 0.00129 1.92115 A41 1.87387 -0.00003 0.00000 -0.00301 -0.00234 1.87153 A42 1.92283 -0.00004 0.00000 0.00351 0.00415 1.92699 A43 1.85352 0.00004 0.00000 0.01052 0.01019 1.86371 A44 2.06422 -0.00065 0.00000 -0.01694 -0.01756 2.04666 A45 2.11025 0.00001 0.00000 -0.01535 -0.01503 2.09521 A46 2.09628 0.00065 0.00000 0.03191 0.03214 2.12842 A47 2.06089 0.00024 0.00000 0.00859 0.00797 2.06886 A48 2.10669 0.00007 0.00000 0.00959 0.00992 2.11661 A49 2.10378 -0.00032 0.00000 -0.01736 -0.01715 2.08663 D1 -0.02144 0.00015 0.00000 0.01599 0.01640 -0.00504 D2 1.92635 -0.00006 0.00000 0.04189 0.03954 1.96589 D3 -2.69228 -0.00005 0.00000 0.00681 0.00683 -2.68545 D4 3.11475 0.00018 0.00000 -0.01443 -0.01368 3.10107 D5 -1.22065 -0.00003 0.00000 0.01147 0.00946 -1.21119 D6 0.44391 -0.00002 0.00000 -0.02360 -0.02325 0.42066 D7 0.02047 -0.00009 0.00000 -0.02441 -0.02525 -0.00477 D8 -3.11686 -0.00011 0.00000 -0.00041 -0.00156 -3.11842 D9 0.01351 -0.00014 0.00000 -0.00128 -0.00119 0.01232 D10 1.87163 -0.00010 0.00000 -0.06588 -0.06548 1.80614 D11 -2.61927 -0.00015 0.00000 -0.01147 -0.01208 -2.63135 D12 -1.83665 0.00001 0.00000 -0.06363 -0.06363 -1.90028 D13 0.02147 0.00005 0.00000 -0.12822 -0.12792 -0.10645 D14 1.81376 0.00000 0.00000 -0.07382 -0.07452 1.73924 D15 2.65125 -0.00001 0.00000 0.00349 0.00420 2.65545 D16 -1.77381 0.00003 0.00000 -0.06110 -0.06009 -1.83391 D17 0.01848 -0.00002 0.00000 -0.00669 -0.00669 0.01179 D18 -0.88924 0.00010 0.00000 0.08938 0.08816 -0.80108 D19 -2.99813 0.00005 0.00000 0.09257 0.09209 -2.90604 D20 1.16828 0.00015 0.00000 0.09387 0.09316 1.26144 D21 1.05519 -0.00026 0.00000 0.10226 0.10156 1.15675 D22 -1.05370 -0.00031 0.00000 0.10544 0.10549 -0.94821 D23 3.11270 -0.00021 0.00000 0.10675 0.10656 -3.06392 D24 -2.99752 0.00001 0.00000 0.09473 0.09473 -2.90279 D25 1.17677 -0.00004 0.00000 0.09791 0.09866 1.27543 D26 -0.94001 0.00006 0.00000 0.09921 0.09973 -0.84028 D27 -0.00140 0.00009 0.00000 -0.01379 -0.01433 -0.01572 D28 -3.14076 0.00005 0.00000 -0.07591 -0.07699 3.06544 D29 -1.95342 0.00004 0.00000 0.01298 0.01562 -1.93780 D30 1.19040 0.00000 0.00000 -0.04913 -0.04704 1.14336 D31 2.66549 0.00017 0.00000 -0.01064 -0.01039 2.65511 D32 -0.47387 0.00012 0.00000 -0.07276 -0.07305 -0.54692 D33 -1.08813 -0.00003 0.00000 0.10378 0.10423 -0.98390 D34 1.01542 0.00010 0.00000 0.12010 0.11981 1.13523 D35 3.13371 0.00004 0.00000 0.11429 0.11419 -3.03529 D36 0.85409 0.00024 0.00000 0.09147 0.09271 0.94680 D37 2.95764 0.00036 0.00000 0.10780 0.10829 3.06593 D38 -1.20726 0.00031 0.00000 0.10199 0.10267 -1.10459 D39 2.96320 -0.00002 0.00000 0.09997 0.10016 3.06336 D40 -1.21643 0.00011 0.00000 0.11629 0.11574 -1.10069 D41 0.90185 0.00005 0.00000 0.11048 0.11012 1.01197 D42 -0.01204 0.00000 0.00000 0.02372 0.02449 0.01244 D43 3.12779 0.00004 0.00000 0.07284 0.07372 -3.08167 D44 1.13407 0.00010 0.00000 0.07518 0.07399 1.20806 D45 -0.59768 0.00008 0.00000 0.09288 0.09286 -0.50482 D46 2.93538 0.00011 0.00000 0.08219 0.08174 3.01712 D47 -3.04326 0.00003 0.00000 0.07952 0.07862 -2.96464 D48 1.50818 0.00001 0.00000 0.09721 0.09748 1.60566 D49 -1.24194 0.00004 0.00000 0.08653 0.08636 -1.15558 D50 -1.02972 0.00005 0.00000 0.08187 0.08126 -0.94846 D51 -2.76147 0.00003 0.00000 0.09957 0.10013 -2.66134 D52 0.77159 0.00005 0.00000 0.08888 0.08901 0.86060 D53 0.03082 -0.00006 0.00000 -0.11975 -0.11987 -0.08905 D54 2.12184 -0.00005 0.00000 -0.13098 -0.13109 1.99075 D55 -2.13360 -0.00006 0.00000 -0.12150 -0.12127 -2.25487 D56 -2.05436 -0.00008 0.00000 -0.14048 -0.14048 -2.19483 D57 0.03666 -0.00008 0.00000 -0.15171 -0.15169 -0.11503 D58 2.06441 -0.00008 0.00000 -0.14223 -0.14187 1.92253 D59 2.19613 -0.00002 0.00000 -0.12541 -0.12585 2.07028 D60 -1.99604 -0.00001 0.00000 -0.13664 -0.13706 -2.13310 D61 0.03170 -0.00001 0.00000 -0.12716 -0.12725 -0.09554 D62 -1.19391 -0.00012 0.00000 -0.01489 -0.01337 -1.20728 D63 1.77908 0.00000 0.00000 -0.01433 -0.01323 1.76585 D64 0.60679 -0.00018 0.00000 -0.01846 -0.01871 0.58808 D65 -2.70340 -0.00006 0.00000 -0.01790 -0.01857 -2.72197 D66 -2.94452 -0.00020 0.00000 -0.00927 -0.00891 -2.95343 D67 0.02847 -0.00008 0.00000 -0.00871 -0.00877 0.01971 D68 -1.16927 -0.00001 0.00000 0.07322 0.07395 -1.09531 D69 3.00470 -0.00002 0.00000 0.08605 0.08673 3.09143 D70 0.99354 -0.00002 0.00000 0.07343 0.07377 1.06731 D71 0.55013 0.00011 0.00000 0.08399 0.08381 0.63394 D72 -1.55909 0.00011 0.00000 0.09682 0.09659 -1.46250 D73 2.71294 0.00010 0.00000 0.08420 0.08363 2.79657 D74 -2.97472 0.00009 0.00000 0.07693 0.07709 -2.89764 D75 1.19924 0.00008 0.00000 0.08976 0.08987 1.28911 D76 -0.81192 0.00008 0.00000 0.07714 0.07691 -0.73501 D77 1.19616 0.00003 0.00000 -0.00172 -0.00302 1.19314 D78 -1.78170 0.00013 0.00000 -0.00572 -0.00662 -1.78832 D79 -0.59337 0.00004 0.00000 -0.00525 -0.00527 -0.59865 D80 2.71195 0.00014 0.00000 -0.00925 -0.00887 2.70308 D81 2.94995 0.00002 0.00000 0.00031 -0.00017 2.94978 D82 -0.02791 0.00012 0.00000 -0.00370 -0.00377 -0.03168 D83 0.00143 0.00013 0.00000 -0.02529 -0.02540 -0.02397 D84 2.97958 0.00006 0.00000 -0.01866 -0.01926 2.96031 D85 -2.97295 0.00008 0.00000 -0.02117 -0.02072 -2.99367 D86 0.00519 0.00001 0.00000 -0.01454 -0.01458 -0.00939 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.303264 0.001800 NO RMS Displacement 0.088059 0.001200 NO Predicted change in Energy=-1.242879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030908 1.298619 -1.081074 2 6 0 0.956413 0.184389 -0.737590 3 6 0 1.031505 0.144548 0.671802 4 6 0 0.147445 1.212672 1.196925 5 8 0 -0.433759 1.897346 0.109941 6 8 0 -0.207886 1.571692 2.307381 7 8 0 -0.366248 1.799286 -2.120648 8 6 0 -1.475478 -1.158621 0.705322 9 6 0 -0.184042 -1.522577 1.321445 10 6 0 -0.153250 -1.582002 -1.388383 11 6 0 -1.480873 -1.256481 -0.820260 12 1 0 -2.267291 -1.848077 1.114105 13 1 0 -1.772815 -0.120037 1.019888 14 1 0 -2.187330 -2.077763 -1.130751 15 1 0 -1.874928 -0.303811 -1.266331 16 6 0 0.672401 -2.448066 0.692906 17 6 0 0.689595 -2.457794 -0.705927 18 1 0 -0.040155 -1.432060 -2.473992 19 1 0 -0.113185 -1.343868 2.407695 20 1 0 1.459927 -3.036161 -1.234466 21 1 0 1.404796 -3.011419 1.287260 22 1 0 1.732747 -0.126019 -1.440154 23 1 0 1.894473 -0.198163 1.247721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488640 0.000000 3 C 2.325005 1.411953 0.000000 4 C 2.282596 2.335410 1.482635 0.000000 5 O 1.411703 2.363283 2.352656 1.410004 0.000000 6 O 3.407817 3.542887 2.499591 1.219946 2.232894 7 O 1.220293 2.504032 3.534070 3.407974 2.233764 8 C 3.390934 3.130457 2.825657 2.915232 3.283076 9 C 3.711799 2.907576 2.163076 2.758075 3.636754 10 C 2.902815 2.185183 2.937513 3.818958 3.798621 11 C 2.980276 2.832543 3.240551 3.580107 3.450847 12 H 4.472384 4.236975 3.879206 3.899485 4.289333 13 H 3.111276 3.260381 2.838200 2.344110 2.586679 14 H 4.040173 3.892945 4.306827 4.657919 4.518386 15 H 2.496861 2.921369 3.522037 3.529496 2.969206 16 C 4.194778 3.009452 2.617450 3.732374 4.521730 17 C 3.832133 2.655810 2.964325 4.169783 4.571084 18 H 3.066248 2.573159 3.678337 4.528292 4.232797 19 H 4.378928 3.656833 2.557151 2.840737 3.985964 20 H 4.566831 3.297326 3.732868 5.068220 5.452794 21 H 5.106173 3.809758 3.237014 4.408178 5.372368 22 H 2.248285 1.092083 2.241719 3.355512 3.345227 23 H 3.337142 2.228848 1.092633 2.246140 3.332622 6 7 8 9 10 6 O 0.000000 7 O 4.436702 0.000000 8 C 3.409984 4.238598 0.000000 9 C 3.247636 4.787064 1.476441 0.000000 10 C 4.858750 3.466222 2.512198 2.710655 0.000000 11 C 4.404679 3.503015 1.528727 2.517832 1.480307 12 H 4.166518 5.232671 1.126686 2.118694 3.286702 13 H 2.639808 3.940203 1.125174 2.140620 3.249631 14 H 5.390498 4.396333 2.173182 3.214757 2.109415 15 H 4.366688 2.725618 2.185790 3.322812 2.147754 16 C 4.420395 5.199508 2.505236 1.408931 2.400735 17 C 5.110994 4.608576 2.892579 2.397522 1.393967 18 H 5.649087 3.266923 3.498994 3.799242 1.101735 19 H 2.918822 5.518093 2.188203 1.103130 3.803751 20 H 6.046370 5.244214 3.988049 3.395034 2.177294 21 H 4.964503 6.155755 3.473829 2.177665 3.410250 22 H 4.548879 2.928421 3.995252 3.640177 2.383181 23 H 2.945367 4.521789 3.545877 2.465712 3.613478 11 12 13 14 15 11 C 0.000000 12 H 2.170301 0.000000 13 H 2.182402 1.799862 0.000000 14 H 1.126938 2.257992 2.937646 0.000000 15 H 1.123317 2.864469 2.295866 1.806345 0.000000 16 C 2.888967 3.029716 3.392007 3.411878 3.863331 17 C 2.483376 3.525258 3.808807 2.932848 3.395656 18 H 2.200301 4.243541 4.114694 2.613730 2.469369 19 H 3.506836 2.562767 2.485587 4.166687 4.205227 20 H 3.462243 4.562837 4.902704 3.772501 4.311382 21 H 3.981021 3.855848 4.304507 4.429657 4.960702 22 H 3.462595 5.048764 4.282616 4.389992 3.616233 23 H 4.097504 4.478878 3.675189 5.084402 4.532109 16 17 18 19 20 16 C 0.000000 17 C 1.398972 0.000000 18 H 3.401359 2.170419 0.000000 19 H 2.185612 3.402930 4.883030 0.000000 20 H 2.163519 1.098760 2.521867 4.313221 0.000000 21 H 1.098647 2.188791 4.327733 2.518008 2.522450 22 H 3.326587 2.657899 2.432641 4.438081 2.930130 23 H 2.619798 3.220932 4.372234 2.586285 3.795301 21 22 23 21 H 0.000000 22 H 3.983952 0.000000 23 H 2.855828 2.693702 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 -1.422378 -1.144763 -0.240911 2 6 0 -0.283180 -0.711488 -1.095632 3 6 0 -0.300986 0.700332 -1.103321 4 6 0 -1.429869 1.137811 -0.247493 5 8 0 -2.092556 -0.003189 0.249573 6 8 0 -1.852362 2.214117 0.141524 7 8 0 -1.895115 -2.221999 0.083434 8 6 0 0.884334 0.666146 1.461476 9 6 0 1.279555 1.358386 0.218704 10 6 0 1.457506 -1.342059 0.065151 11 6 0 1.047763 -0.852607 1.400762 12 1 0 1.518792 1.064154 2.303184 13 1 0 -0.179317 0.923059 1.723509 14 1 0 1.848783 -1.162888 2.130201 15 1 0 0.098375 -1.355946 1.728105 16 6 0 2.269304 0.810507 -0.621124 17 6 0 2.340316 -0.584280 -0.702678 18 1 0 1.359964 -2.426175 -0.105140 19 1 0 1.057417 2.438535 0.189897 20 1 0 2.975390 -1.050776 -1.468404 21 1 0 2.839088 1.462193 -1.297642 22 1 0 0.092265 -1.362373 -1.888117 23 1 0 0.055316 1.330870 -1.921440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2212523 0.8820939 0.6756273 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6900265253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999559 -0.024560 0.000446 -0.016663 Ang= -3.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.490609549164E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9990 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 0.001371300 0.000888102 0.000706673 2 6 -0.001164012 0.000457734 0.001740951 3 6 0.003262642 -0.003183872 -0.002347309 4 6 -0.003557389 0.001040952 -0.002506629 5 8 -0.000287195 -0.000302096 -0.001192154 6 8 0.001501430 0.002217989 0.002132825 7 8 -0.000937969 -0.000743132 -0.000168202 8 6 -0.008939697 0.001712353 -0.008081308 9 6 0.016786199 -0.011257080 -0.001084298 10 6 0.005409531 -0.001233883 -0.001199827 11 6 -0.004843344 0.001493228 0.005834375 12 1 0.000641135 -0.000122856 0.000258739 13 1 -0.001562089 -0.000585596 -0.000045052 14 1 -0.000394691 0.000749856 -0.000120368 15 1 -0.000057951 0.000254228 0.000308645 16 6 -0.011528849 0.011403377 0.002925174 17 6 0.002019573 -0.002281517 0.004981070 18 1 0.000248096 -0.000056657 -0.000412968 19 1 0.001315434 -0.000507525 -0.000035832 20 1 0.000145633 0.000218735 -0.001333497 21 1 0.000200825 -0.000282769 -0.001731769 22 1 0.001107410 0.001171076 0.000616210 23 1 -0.000736023 -0.001050648 0.000754550 ------------------------------------------------------------------- Cartesian Forces: Max 0.016786199 RMS 0.003883821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012708097 RMS 0.001641445 Search for a saddle point. Step number 24 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 16 20 21 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07091 0.00176 0.00261 0.00531 0.00702 Eigenvalues --- 0.00924 0.01181 0.01247 0.01567 0.01830 Eigenvalues --- 0.02147 0.02229 0.02390 0.02514 0.02878 Eigenvalues --- 0.03201 0.03280 0.03626 0.03855 0.04050 Eigenvalues --- 0.04454 0.04556 0.04686 0.04989 0.05537 Eigenvalues --- 0.07037 0.07279 0.07550 0.08218 0.08410 Eigenvalues --- 0.09205 0.09864 0.10244 0.11221 0.12390 Eigenvalues --- 0.13756 0.14637 0.15160 0.16914 0.25748 Eigenvalues --- 0.26451 0.26955 0.28993 0.30538 0.32050 Eigenvalues --- 0.32133 0.33283 0.33685 0.35798 0.36310 Eigenvalues --- 0.36657 0.38323 0.38890 0.39515 0.39529 Eigenvalues --- 0.40401 0.40945 0.44118 0.46815 0.60184 Eigenvalues --- 0.78069 1.06675 1.08251 Eigenvectors required to have negative eigenvalues: R8 R5 R16 D11 D80 1 -0.51721 -0.48682 0.18118 0.16490 -0.15298 D15 D65 D31 R23 D79 1 -0.14940 0.14840 -0.14584 -0.14558 -0.14155 RFO step: Lambda0=3.825115655D-05 Lambda=-2.30276485D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04016320 RMS(Int)= 0.00065610 Iteration 2 RMS(Cart)= 0.00081803 RMS(Int)= 0.00017101 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00017101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81312 -0.00031 0.00000 -0.00035 -0.00036 2.81276 R2 2.66773 -0.00093 0.00000 -0.00410 -0.00417 2.66357 R3 2.30602 0.00014 0.00000 0.00059 0.00059 2.30661 R4 2.66820 -0.00232 0.00000 -0.00294 -0.00307 2.66513 R5 4.12940 -0.00017 0.00000 -0.03374 -0.03371 4.09569 R6 2.06374 0.00006 0.00000 0.00096 0.00096 2.06469 R7 2.80177 0.00354 0.00000 0.00992 0.00996 2.81173 R8 4.08762 0.00065 0.00000 0.01270 0.01255 4.10017 R9 2.06478 0.00015 0.00000 -0.00033 -0.00033 2.06444 R10 2.66452 0.00032 0.00000 0.00068 0.00065 2.66517 R11 2.30536 0.00216 0.00000 0.00098 0.00098 2.30635 R12 2.79007 0.01012 0.00000 0.02918 0.02915 2.81922 R13 2.88888 -0.00486 0.00000 -0.01418 -0.01410 2.87478 R14 2.12913 -0.00028 0.00000 -0.00174 -0.00174 2.12738 R15 2.12627 -0.00014 0.00000 -0.00194 -0.00194 2.12433 R16 2.66249 -0.01271 0.00000 -0.03101 -0.03094 2.63155 R17 2.08461 -0.00003 0.00000 -0.00131 -0.00131 2.08330 R18 2.79737 0.00586 0.00000 0.01944 0.01954 2.81691 R19 2.63422 -0.00021 0.00000 0.00178 0.00180 2.63602 R20 2.08198 0.00042 0.00000 0.00055 0.00055 2.08253 R21 2.12960 -0.00027 0.00000 -0.00152 -0.00152 2.12808 R22 2.12276 0.00011 0.00000 0.00054 0.00054 2.12330 R23 2.64367 -0.00281 0.00000 -0.00503 -0.00493 2.63875 R24 2.07614 -0.00066 0.00000 0.00194 0.00194 2.07808 R25 2.07636 0.00063 0.00000 0.00132 0.00132 2.07767 A1 1.90437 0.00034 0.00000 0.00080 0.00072 1.90508 A2 2.35463 -0.00023 0.00000 -0.00270 -0.00274 2.35190 A3 2.02372 -0.00011 0.00000 0.00243 0.00240 2.02612 A4 1.85928 0.00132 0.00000 0.00543 0.00543 1.86471 A5 1.79324 -0.00036 0.00000 -0.03541 -0.03522 1.75802 A6 2.10165 -0.00036 0.00000 -0.00156 -0.00132 2.10033 A7 1.87704 -0.00049 0.00000 -0.00015 -0.00081 1.87623 A8 2.20972 -0.00098 0.00000 -0.00915 -0.00940 2.20032 A9 1.51039 0.00065 0.00000 0.03963 0.04003 1.55043 A10 1.87706 -0.00119 0.00000 -0.00716 -0.00730 1.86976 A11 1.86675 0.00021 0.00000 0.00706 0.00628 1.87303 A12 2.18584 0.00017 0.00000 0.00727 0.00728 2.19311 A13 1.68483 0.00162 0.00000 0.03623 0.03655 1.72139 A14 2.10624 0.00067 0.00000 -0.00219 -0.00198 2.10426 A15 1.61460 -0.00084 0.00000 -0.03347 -0.03315 1.58145 A16 1.89924 -0.00013 0.00000 0.00290 0.00271 1.90194 A17 2.35758 -0.00007 0.00000 -0.00219 -0.00245 2.35513 A18 2.02501 0.00023 0.00000 0.00126 0.00099 2.02600 A19 1.88470 -0.00033 0.00000 -0.00148 -0.00155 1.88315 A20 1.98641 -0.00108 0.00000 -0.00395 -0.00427 1.98214 A21 1.88858 -0.00016 0.00000 -0.01323 -0.01316 1.87543 A22 1.91986 0.00110 0.00000 0.00322 0.00338 1.92324 A23 1.89697 0.00081 0.00000 0.00849 0.00861 1.90558 A24 1.91469 -0.00017 0.00000 0.00448 0.00449 1.91918 A25 1.85219 -0.00048 0.00000 0.00114 0.00106 1.85325 A26 1.74794 0.00079 0.00000 -0.00646 -0.00661 1.74133 A27 1.60149 -0.00048 0.00000 0.00895 0.00883 1.61032 A28 1.70599 -0.00012 0.00000 0.00578 0.00597 1.71196 A29 2.10303 -0.00014 0.00000 -0.00879 -0.00887 2.09417 A30 2.01215 0.00016 0.00000 0.00352 0.00361 2.01576 A31 2.10210 -0.00009 0.00000 0.00196 0.00192 2.10402 A32 1.73491 0.00181 0.00000 0.01054 0.01041 1.74532 A33 1.62584 -0.00111 0.00000 0.00197 0.00195 1.62779 A34 1.70250 -0.00043 0.00000 -0.00091 -0.00078 1.70172 A35 2.08580 -0.00051 0.00000 -0.00327 -0.00338 2.08242 A36 2.02674 -0.00016 0.00000 -0.00167 -0.00165 2.02508 A37 2.10116 0.00058 0.00000 0.00042 0.00045 2.10161 A38 1.97568 -0.00087 0.00000 0.00303 0.00283 1.97851 A39 1.90056 0.00004 0.00000 0.00386 0.00393 1.90448 A40 1.92115 0.00019 0.00000 0.00058 0.00063 1.92178 A41 1.87153 0.00024 0.00000 -0.00192 -0.00184 1.86970 A42 1.92699 0.00071 0.00000 -0.00138 -0.00135 1.92563 A43 1.86371 -0.00029 0.00000 -0.00461 -0.00464 1.85907 A44 2.04666 0.00344 0.00000 0.01459 0.01453 2.06119 A45 2.09521 -0.00003 0.00000 0.01409 0.01413 2.10935 A46 2.12842 -0.00340 0.00000 -0.02827 -0.02826 2.10017 A47 2.06886 -0.00117 0.00000 -0.00713 -0.00725 2.06162 A48 2.11661 -0.00064 0.00000 -0.00923 -0.00917 2.10744 A49 2.08663 0.00176 0.00000 0.01537 0.01540 2.10203 D1 -0.00504 0.00054 0.00000 0.00367 0.00378 -0.00126 D2 1.96589 0.00035 0.00000 -0.00929 -0.00968 1.95621 D3 -2.68545 0.00081 0.00000 0.01611 0.01623 -2.66921 D4 3.10107 0.00061 0.00000 0.02361 0.02372 3.12479 D5 -1.21119 0.00041 0.00000 0.01065 0.01026 -1.20093 D6 0.42066 0.00087 0.00000 0.03604 0.03617 0.45683 D7 -0.00477 -0.00005 0.00000 0.01505 0.01493 0.01015 D8 -3.11842 -0.00009 0.00000 -0.00054 -0.00073 -3.11915 D9 0.01232 -0.00082 0.00000 -0.02003 -0.01997 -0.00765 D10 1.80614 0.00062 0.00000 0.02047 0.02058 1.82672 D11 -2.63135 -0.00024 0.00000 -0.01445 -0.01462 -2.64596 D12 -1.90028 -0.00079 0.00000 0.01775 0.01783 -1.88245 D13 -0.10645 0.00064 0.00000 0.05825 0.05838 -0.04808 D14 1.73924 -0.00021 0.00000 0.02332 0.02318 1.76242 D15 2.65545 -0.00083 0.00000 -0.03045 -0.03018 2.62527 D16 -1.83391 0.00061 0.00000 0.01005 0.01037 -1.82354 D17 0.01179 -0.00025 0.00000 -0.02488 -0.02483 -0.01304 D18 -0.80108 -0.00039 0.00000 -0.03671 -0.03697 -0.83805 D19 -2.90604 0.00009 0.00000 -0.03550 -0.03567 -2.94172 D20 1.26144 -0.00023 0.00000 -0.03617 -0.03639 1.22505 D21 1.15675 0.00075 0.00000 -0.04608 -0.04618 1.11057 D22 -0.94821 0.00123 0.00000 -0.04487 -0.04488 -0.99310 D23 -3.06392 0.00091 0.00000 -0.04554 -0.04559 -3.10952 D24 -2.90279 -0.00014 0.00000 -0.04188 -0.04166 -2.94444 D25 1.27543 0.00033 0.00000 -0.04067 -0.04036 1.23507 D26 -0.84028 0.00001 0.00000 -0.04134 -0.04107 -0.88135 D27 -0.01572 0.00082 0.00000 0.03004 0.02990 0.01418 D28 3.06544 0.00158 0.00000 0.07393 0.07366 3.13910 D29 -1.93780 0.00026 0.00000 0.01043 0.01098 -1.92682 D30 1.14336 0.00102 0.00000 0.05432 0.05474 1.19810 D31 2.65511 0.00014 0.00000 0.02810 0.02816 2.68326 D32 -0.54692 0.00090 0.00000 0.07199 0.07192 -0.47500 D33 -0.98390 -0.00034 0.00000 -0.04838 -0.04834 -1.03224 D34 1.13523 -0.00049 0.00000 -0.05630 -0.05641 1.07882 D35 -3.03529 -0.00068 0.00000 -0.05204 -0.05208 -3.08737 D36 0.94680 -0.00098 0.00000 -0.04102 -0.04066 0.90614 D37 3.06593 -0.00112 0.00000 -0.04894 -0.04873 3.01720 D38 -1.10459 -0.00131 0.00000 -0.04468 -0.04441 -1.14899 D39 3.06336 -0.00024 0.00000 -0.04424 -0.04427 3.01909 D40 -1.10069 -0.00038 0.00000 -0.05216 -0.05234 -1.15303 D41 1.01197 -0.00057 0.00000 -0.04790 -0.04801 0.96396 D42 0.01244 -0.00047 0.00000 -0.02747 -0.02736 -0.01492 D43 -3.08167 -0.00105 0.00000 -0.06180 -0.06170 3.13981 D44 1.20806 -0.00051 0.00000 -0.02843 -0.02867 1.17939 D45 -0.50482 -0.00039 0.00000 -0.03274 -0.03277 -0.53759 D46 3.01712 -0.00018 0.00000 -0.02418 -0.02427 2.99285 D47 -2.96464 -0.00029 0.00000 -0.02960 -0.02977 -2.99441 D48 1.60566 -0.00017 0.00000 -0.03392 -0.03387 1.57179 D49 -1.15558 0.00005 0.00000 -0.02536 -0.02537 -1.18095 D50 -0.94846 -0.00035 0.00000 -0.03392 -0.03406 -0.98251 D51 -2.66134 -0.00023 0.00000 -0.03823 -0.03815 -2.69949 D52 0.86060 -0.00001 0.00000 -0.02967 -0.02965 0.83095 D53 -0.08905 0.00027 0.00000 0.03856 0.03848 -0.05057 D54 1.99075 0.00004 0.00000 0.04069 0.04066 2.03141 D55 -2.25487 -0.00017 0.00000 0.03770 0.03769 -2.21717 D56 -2.19483 0.00059 0.00000 0.05194 0.05191 -2.14292 D57 -0.11503 0.00037 0.00000 0.05407 0.05409 -0.06094 D58 1.92253 0.00016 0.00000 0.05108 0.05113 1.97366 D59 2.07028 0.00080 0.00000 0.04337 0.04326 2.11354 D60 -2.13310 0.00058 0.00000 0.04550 0.04544 -2.08767 D61 -0.09554 0.00036 0.00000 0.04251 0.04248 -0.05307 D62 -1.20728 -0.00011 0.00000 0.00864 0.00890 -1.19838 D63 1.76585 -0.00039 0.00000 0.00854 0.00876 1.77461 D64 0.58808 0.00050 0.00000 0.00508 0.00503 0.59311 D65 -2.72197 0.00022 0.00000 0.00498 0.00489 -2.71708 D66 -2.95343 0.00033 0.00000 -0.00376 -0.00371 -2.95713 D67 0.01971 0.00005 0.00000 -0.00386 -0.00385 0.01586 D68 -1.09531 -0.00017 0.00000 -0.02743 -0.02732 -1.12263 D69 3.09143 0.00015 0.00000 -0.03279 -0.03269 3.05874 D70 1.06731 -0.00002 0.00000 -0.02550 -0.02544 1.04188 D71 0.63394 -0.00052 0.00000 -0.01964 -0.01968 0.61426 D72 -1.46250 -0.00020 0.00000 -0.02499 -0.02506 -1.48756 D73 2.79657 -0.00037 0.00000 -0.01770 -0.01780 2.77877 D74 -2.89764 -0.00061 0.00000 -0.03163 -0.03160 -2.92924 D75 1.28911 -0.00029 0.00000 -0.03699 -0.03697 1.25213 D76 -0.73501 -0.00046 0.00000 -0.02970 -0.02972 -0.76473 D77 1.19314 0.00054 0.00000 0.00055 0.00035 1.19349 D78 -1.78832 0.00073 0.00000 0.00622 0.00605 -1.78227 D79 -0.59865 -0.00082 0.00000 -0.01228 -0.01227 -0.61092 D80 2.70308 -0.00063 0.00000 -0.00661 -0.00657 2.69650 D81 2.94978 -0.00054 0.00000 0.00075 0.00070 2.95048 D82 -0.03168 -0.00035 0.00000 0.00642 0.00640 -0.02528 D83 -0.02397 0.00013 0.00000 0.01822 0.01821 -0.00576 D84 2.96031 -0.00028 0.00000 0.01038 0.01022 2.97054 D85 -2.99367 0.00005 0.00000 0.01385 0.01400 -2.97967 D86 -0.00939 -0.00035 0.00000 0.00601 0.00602 -0.00337 Item Value Threshold Converged? Maximum Force 0.012708 0.000450 NO RMS Force 0.001641 0.000300 NO Maximum Displacement 0.163592 0.001800 NO RMS Displacement 0.040191 0.001200 NO Predicted change in Energy=-1.261833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052678 1.274769 -1.113612 2 6 0 0.977717 0.175201 -0.725362 3 6 0 1.013947 0.150336 0.684281 4 6 0 0.121350 1.239443 1.164883 5 8 0 -0.450741 1.888514 0.051108 6 8 0 -0.214521 1.658261 2.260931 7 8 0 -0.330470 1.741146 -2.174537 8 6 0 -1.484235 -1.187323 0.726180 9 6 0 -0.169365 -1.549488 1.330850 10 6 0 -0.154096 -1.553780 -1.378824 11 6 0 -1.486010 -1.227167 -0.794565 12 1 0 -2.247680 -1.916967 1.116197 13 1 0 -1.809461 -0.172431 1.083858 14 1 0 -2.204366 -2.021846 -1.141872 15 1 0 -1.864448 -0.252541 -1.206115 16 6 0 0.670387 -2.451135 0.681958 17 6 0 0.681560 -2.451541 -0.714362 18 1 0 -0.049343 -1.392576 -2.463954 19 1 0 -0.087503 -1.390671 2.418712 20 1 0 1.438973 -3.027546 -1.265132 21 1 0 1.417920 -3.030100 1.243449 22 1 0 1.785783 -0.128550 -1.395076 23 1 0 1.854899 -0.188375 1.293817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488451 0.000000 3 C 2.328262 1.410327 0.000000 4 C 2.279803 2.332167 1.487905 0.000000 5 O 1.409499 2.361957 2.359551 1.410346 0.000000 6 O 3.406758 3.541024 2.503757 1.220467 2.234309 7 O 1.220603 2.502727 3.537085 3.406989 2.233759 8 C 3.436398 3.166173 2.834078 2.942712 3.314303 9 C 3.741808 2.918623 2.169719 2.808949 3.679235 10 C 2.848470 2.167346 2.919715 3.787930 3.739264 11 C 2.954494 2.835732 3.214697 3.536553 3.390341 12 H 4.522264 4.262827 3.885679 3.946847 4.341093 13 H 3.223480 3.341031 2.869751 2.393322 2.675853 14 H 3.995337 3.889235 4.290774 4.622346 4.448519 15 H 2.452877 2.914102 3.467140 3.433809 2.857148 16 C 4.181866 2.995438 2.624060 3.762317 4.526307 17 C 3.800037 2.643408 2.972616 4.179565 4.550179 18 H 2.991415 2.556458 3.663679 4.486103 4.153578 19 H 4.427362 3.670403 2.568297 2.921166 4.060856 20 H 4.522686 3.280503 3.752305 5.084123 5.428735 21 H 5.094264 3.787341 3.254387 4.462765 5.395029 22 H 2.247706 1.092589 2.235449 3.345913 3.340963 23 H 3.344324 2.231304 1.092456 2.249552 3.342719 6 7 8 9 10 6 O 0.000000 7 O 4.437758 0.000000 8 C 3.473469 4.280334 0.000000 9 C 3.340171 4.810610 1.491869 0.000000 10 C 4.854758 3.394230 2.516863 2.709721 0.000000 11 C 4.390722 3.471379 1.521268 2.520880 1.490647 12 H 4.269240 5.280759 1.125763 2.121441 3.277213 13 H 2.698291 4.057873 1.124148 2.155738 3.273096 14 H 5.392750 4.328740 2.169018 3.237083 2.116326 15 H 4.288804 2.695500 2.179940 3.315354 2.156004 16 C 4.490363 5.170735 2.498314 1.392556 2.394127 17 C 5.152262 4.553563 2.892071 2.391791 1.394922 18 H 5.626671 3.159590 3.503997 3.799943 1.102028 19 H 3.055653 5.564643 2.203832 1.102437 3.801621 20 H 6.092943 5.167047 3.987090 3.392717 2.173197 21 H 5.067629 6.124075 3.476478 2.172401 3.395155 22 H 4.534346 2.929480 4.039027 3.643123 2.407214 23 H 2.937325 4.530825 3.531278 2.439599 3.611565 11 12 13 14 15 11 C 0.000000 12 H 2.169556 0.000000 13 H 2.178430 1.799023 0.000000 14 H 1.126132 2.260918 2.920644 0.000000 15 H 1.123603 2.882760 2.292033 1.802806 0.000000 16 C 2.885874 2.998168 3.391705 3.431450 3.850198 17 C 2.490759 3.495305 3.825326 2.948893 3.399938 18 H 2.208672 4.233810 4.144120 2.605379 2.485245 19 H 3.508234 2.576800 2.496214 4.190138 4.194311 20 H 3.466745 4.527198 4.921560 3.781606 4.314711 21 H 3.979558 3.833000 4.313668 4.452785 4.948650 22 H 3.503170 5.076785 4.367244 4.423796 3.657222 23 H 4.074567 4.455416 3.670405 5.076596 4.481888 16 17 18 19 20 16 C 0.000000 17 C 1.396365 0.000000 18 H 3.396369 2.171795 0.000000 19 H 2.171473 3.396035 4.882815 0.000000 20 H 2.171205 1.099457 2.515032 4.310475 0.000000 21 H 1.099672 2.170249 4.310357 2.516996 2.508670 22 H 3.309469 2.660633 2.471427 4.432508 2.922558 23 H 2.626313 3.245216 4.381447 2.546337 3.844750 21 22 23 21 H 0.000000 22 H 3.939052 0.000000 23 H 2.875567 2.690446 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 -1.412086 -1.147606 -0.240369 2 6 0 -0.284818 -0.700095 -1.103206 3 6 0 -0.299144 0.710137 -1.095328 4 6 0 -1.439658 1.132029 -0.237950 5 8 0 -2.080653 -0.016773 0.270436 6 8 0 -1.904258 2.204930 0.112150 7 8 0 -1.863906 -2.232585 0.089104 8 6 0 0.926277 0.709598 1.460125 9 6 0 1.327939 1.365403 0.181743 10 6 0 1.411205 -1.341279 0.084135 11 6 0 1.009941 -0.808765 1.417343 12 1 0 1.610279 1.095145 2.266870 13 1 0 -0.111772 1.028709 1.750525 14 1 0 1.782169 -1.156672 2.159500 15 1 0 0.032008 -1.258782 1.739237 16 6 0 2.283804 0.768534 -0.636353 17 6 0 2.325053 -0.626189 -0.690032 18 1 0 1.286163 -2.426567 -0.060713 19 1 0 1.141478 2.450529 0.126062 20 1 0 2.949290 -1.136598 -1.437438 21 1 0 2.878419 1.369173 -1.339876 22 1 0 0.073189 -1.335230 -1.916954 23 1 0 0.058241 1.355129 -1.901381 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202023 0.8807963 0.6754639 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5524019347 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006498 -0.000609 0.001213 Ang= 0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.502902669363E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9989 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 0.000570868 0.000604551 -0.000570646 2 6 -0.000873297 -0.000693998 -0.000168937 3 6 0.000317576 0.000232160 0.000720888 4 6 -0.001071800 -0.000637437 -0.000728279 5 8 0.000289246 -0.000371303 0.000264063 6 8 0.000592990 0.000432581 0.000051402 7 8 -0.000387526 -0.000262079 0.000084736 8 6 0.000880799 -0.000295650 0.000679849 9 6 -0.002331380 0.001985709 0.000889901 10 6 -0.000660541 0.000147178 0.000258650 11 6 0.000981046 0.000005000 -0.000449918 12 1 0.000097909 -0.000245792 0.000055206 13 1 -0.000118840 -0.000108758 0.000183720 14 1 -0.000251959 0.000210721 -0.000204223 15 1 0.000225732 0.000137822 0.000025381 16 6 0.000945401 -0.001611115 -0.001253310 17 6 0.000473439 -0.000109714 -0.000445919 18 1 -0.000201124 0.000063938 -0.000041627 19 1 0.000459215 0.000290128 -0.000040589 20 1 0.000105634 0.000075903 0.000048987 21 1 -0.000086669 0.000048668 0.000097858 22 1 0.000290730 0.000247159 0.000111864 23 1 -0.000247451 -0.000145671 0.000430944 ------------------------------------------------------------------- Cartesian Forces: Max 0.002331380 RMS 0.000613261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002078923 RMS 0.000252483 Search for a saddle point. Step number 25 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 10 11 13 16 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07300 -0.00038 0.00315 0.00575 0.00906 Eigenvalues --- 0.01015 0.01216 0.01299 0.01611 0.01919 Eigenvalues --- 0.02185 0.02267 0.02419 0.02531 0.02885 Eigenvalues --- 0.03251 0.03307 0.03639 0.03953 0.04107 Eigenvalues --- 0.04472 0.04564 0.04687 0.05131 0.05525 Eigenvalues --- 0.07057 0.07284 0.07567 0.08233 0.08446 Eigenvalues --- 0.09277 0.09867 0.10271 0.11263 0.12405 Eigenvalues --- 0.13771 0.14681 0.15173 0.16952 0.25768 Eigenvalues --- 0.26485 0.27055 0.29017 0.30948 0.32051 Eigenvalues --- 0.32256 0.33290 0.33822 0.35839 0.36338 Eigenvalues --- 0.36675 0.38368 0.38948 0.39602 0.39779 Eigenvalues --- 0.40403 0.40986 0.44112 0.47087 0.60178 Eigenvalues --- 0.78191 1.06678 1.08263 Eigenvectors required to have negative eigenvalues: R8 R5 R16 D11 D80 1 -0.50708 -0.49807 0.18203 0.16150 -0.15970 D79 D65 R23 D71 D15 1 -0.14974 0.14549 -0.14425 0.14421 -0.14029 RFO step: Lambda0=8.033807384D-06 Lambda=-1.06739016D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12609575 RMS(Int)= 0.00559955 Iteration 2 RMS(Cart)= 0.00735905 RMS(Int)= 0.00188901 Iteration 3 RMS(Cart)= 0.00002041 RMS(Int)= 0.00188898 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00188898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81276 0.00005 0.00000 -0.00237 -0.00253 2.81024 R2 2.66357 -0.00009 0.00000 0.00712 0.00732 2.67089 R3 2.30661 -0.00005 0.00000 -0.00245 -0.00245 2.30416 R4 2.66513 0.00052 0.00000 -0.00343 -0.00477 2.66037 R5 4.09569 -0.00037 0.00000 0.01399 0.01344 4.10913 R6 2.06469 0.00008 0.00000 0.00089 0.00089 2.06558 R7 2.81173 -0.00025 0.00000 0.00297 0.00295 2.81468 R8 4.10017 -0.00043 0.00000 0.05803 0.05791 4.15809 R9 2.06444 0.00010 0.00000 -0.00058 -0.00058 2.06387 R10 2.66517 -0.00034 0.00000 -0.00843 -0.00815 2.65702 R11 2.30635 0.00003 0.00000 0.00128 0.00128 2.30762 R12 2.81922 -0.00113 0.00000 -0.03648 -0.03585 2.78337 R13 2.87478 0.00064 0.00000 0.02224 0.02327 2.89805 R14 2.12738 0.00011 0.00000 0.00536 0.00536 2.13274 R15 2.12433 -0.00001 0.00000 -0.00185 -0.00185 2.12248 R16 2.63155 0.00208 0.00000 0.03027 0.03027 2.66182 R17 2.08330 0.00004 0.00000 -0.00115 -0.00115 2.08215 R18 2.81691 -0.00066 0.00000 -0.01463 -0.01443 2.80249 R19 2.63602 0.00031 0.00000 -0.00501 -0.00497 2.63105 R20 2.08253 0.00003 0.00000 0.00263 0.00263 2.08516 R21 2.12808 0.00008 0.00000 0.00260 0.00260 2.13068 R22 2.12330 0.00003 0.00000 0.00050 0.00050 2.12380 R23 2.63875 0.00015 0.00000 0.00876 0.00880 2.64755 R24 2.07808 -0.00003 0.00000 -0.00249 -0.00249 2.07558 R25 2.07767 0.00001 0.00000 -0.00082 -0.00082 2.07685 A1 1.90508 -0.00023 0.00000 -0.01282 -0.01360 1.89149 A2 2.35190 0.00022 0.00000 0.01429 0.01432 2.36621 A3 2.02612 0.00002 0.00000 -0.00093 -0.00101 2.02510 A4 1.86471 0.00004 0.00000 0.01879 0.01841 1.88313 A5 1.75802 -0.00004 0.00000 -0.09715 -0.09254 1.66548 A6 2.10033 -0.00010 0.00000 0.00338 0.00369 2.10402 A7 1.87623 0.00012 0.00000 0.01483 0.00623 1.88246 A8 2.20032 0.00003 0.00000 -0.01235 -0.01185 2.18847 A9 1.55043 -0.00001 0.00000 0.05061 0.05365 1.60408 A10 1.86976 -0.00018 0.00000 -0.01780 -0.01718 1.85259 A11 1.87303 -0.00001 0.00000 -0.00791 -0.01552 1.85751 A12 2.19311 0.00016 0.00000 0.02746 0.02768 2.22080 A13 1.72139 -0.00001 0.00000 0.06608 0.06908 1.79047 A14 2.10426 0.00004 0.00000 -0.00698 -0.00714 2.09712 A15 1.58145 0.00000 0.00000 -0.05409 -0.05003 1.53142 A16 1.90194 0.00011 0.00000 0.01182 0.01072 1.91266 A17 2.35513 -0.00013 0.00000 -0.01420 -0.01511 2.34002 A18 2.02600 0.00002 0.00000 0.00345 0.00270 2.02871 A19 1.88315 0.00026 0.00000 -0.00001 0.00018 1.88333 A20 1.98214 0.00009 0.00000 -0.00508 -0.00725 1.97489 A21 1.87543 -0.00002 0.00000 0.00114 0.00165 1.87707 A22 1.92324 -0.00018 0.00000 0.00466 0.00541 1.92864 A23 1.90558 0.00005 0.00000 -0.01067 -0.00916 1.89642 A24 1.91918 0.00004 0.00000 0.00690 0.00670 1.92588 A25 1.85325 0.00001 0.00000 0.00320 0.00289 1.85613 A26 1.74133 -0.00008 0.00000 -0.02098 -0.02319 1.71813 A27 1.61032 0.00003 0.00000 0.02213 0.02062 1.63094 A28 1.71196 -0.00009 0.00000 -0.02474 -0.02143 1.69054 A29 2.09417 -0.00020 0.00000 -0.00295 -0.00270 2.09147 A30 2.01576 0.00015 0.00000 0.03032 0.03040 2.04616 A31 2.10402 0.00010 0.00000 -0.01914 -0.01936 2.08466 A32 1.74532 -0.00036 0.00000 0.01356 0.01074 1.75606 A33 1.62779 0.00022 0.00000 -0.04421 -0.04506 1.58272 A34 1.70172 0.00003 0.00000 0.02017 0.02351 1.72523 A35 2.08242 0.00018 0.00000 0.02194 0.02199 2.10441 A36 2.02508 0.00001 0.00000 -0.02403 -0.02373 2.00135 A37 2.10161 -0.00014 0.00000 0.00722 0.00718 2.10879 A38 1.97851 0.00022 0.00000 0.01320 0.01081 1.98932 A39 1.90448 0.00002 0.00000 -0.00763 -0.00603 1.89845 A40 1.92178 -0.00008 0.00000 -0.00333 -0.00362 1.91816 A41 1.86970 -0.00009 0.00000 -0.00072 -0.00001 1.86969 A42 1.92563 -0.00008 0.00000 0.00571 0.00647 1.93210 A43 1.85907 -0.00001 0.00000 -0.00874 -0.00913 1.84994 A44 2.06119 -0.00013 0.00000 0.00720 0.00641 2.06759 A45 2.10935 -0.00008 0.00000 -0.01420 -0.01385 2.09549 A46 2.10017 0.00019 0.00000 0.00931 0.00942 2.10958 A47 2.06162 -0.00012 0.00000 -0.00916 -0.01000 2.05161 A48 2.10744 0.00011 0.00000 0.00943 0.00991 2.11735 A49 2.10203 0.00001 0.00000 -0.00035 -0.00024 2.10179 D1 -0.00126 -0.00001 0.00000 -0.05437 -0.05313 -0.05439 D2 1.95621 0.00012 0.00000 -0.07122 -0.07759 1.87862 D3 -2.66921 0.00005 0.00000 -0.06919 -0.06955 -2.73876 D4 3.12479 0.00016 0.00000 -0.00785 -0.00549 3.11929 D5 -1.20093 0.00028 0.00000 -0.02469 -0.02995 -1.23088 D6 0.45683 0.00022 0.00000 -0.02266 -0.02191 0.43492 D7 0.01015 0.00000 0.00000 0.04126 0.03881 0.04896 D8 -3.11915 -0.00013 0.00000 0.00430 0.00152 -3.11763 D9 -0.00765 0.00001 0.00000 0.04454 0.04452 0.03687 D10 1.82672 -0.00008 0.00000 0.10829 0.10864 1.93537 D11 -2.64596 -0.00002 0.00000 0.04370 0.04240 -2.60356 D12 -1.88245 -0.00001 0.00000 0.13997 0.13858 -1.74387 D13 -0.04808 -0.00010 0.00000 0.20372 0.20271 0.15463 D14 1.76242 -0.00004 0.00000 0.13912 0.13646 1.89889 D15 2.62527 -0.00010 0.00000 0.06678 0.06804 2.69331 D16 -1.82354 -0.00019 0.00000 0.13053 0.13217 -1.69137 D17 -0.01304 -0.00013 0.00000 0.06593 0.06592 0.05288 D18 -0.83805 -0.00016 0.00000 -0.16469 -0.16582 -1.00386 D19 -2.94172 -0.00033 0.00000 -0.17904 -0.17953 -3.12125 D20 1.22505 -0.00023 0.00000 -0.18102 -0.18132 1.04373 D21 1.11057 -0.00010 0.00000 -0.17942 -0.18086 0.92971 D22 -0.99310 -0.00027 0.00000 -0.19377 -0.19458 -1.18767 D23 -3.10952 -0.00017 0.00000 -0.19575 -0.19637 2.97730 D24 -2.94444 -0.00005 0.00000 -0.17006 -0.17010 -3.11455 D25 1.23507 -0.00022 0.00000 -0.18441 -0.18382 1.05125 D26 -0.88135 -0.00012 0.00000 -0.18639 -0.18561 -1.06696 D27 0.01418 -0.00001 0.00000 -0.02085 -0.02180 -0.00762 D28 3.13910 0.00029 0.00000 0.06616 0.06381 -3.08028 D29 -1.92682 0.00006 0.00000 -0.03298 -0.02663 -1.95344 D30 1.19810 0.00036 0.00000 0.05403 0.05898 1.25708 D31 2.68326 0.00007 0.00000 -0.00789 -0.00749 2.67577 D32 -0.47500 0.00036 0.00000 0.07912 0.07811 -0.39689 D33 -1.03224 0.00007 0.00000 -0.18033 -0.17857 -1.21081 D34 1.07882 -0.00014 0.00000 -0.18153 -0.18044 0.89838 D35 -3.08737 -0.00004 0.00000 -0.20009 -0.19930 2.99651 D36 0.90614 -0.00014 0.00000 -0.17594 -0.17479 0.73135 D37 3.01720 -0.00035 0.00000 -0.17713 -0.17667 2.84054 D38 -1.14899 -0.00025 0.00000 -0.19570 -0.19553 -1.34452 D39 3.01909 -0.00009 0.00000 -0.18610 -0.18602 2.83307 D40 -1.15303 -0.00030 0.00000 -0.18729 -0.18789 -1.34092 D41 0.96396 -0.00020 0.00000 -0.20586 -0.20675 0.75720 D42 -0.01492 0.00000 0.00000 -0.01351 -0.01150 -0.02641 D43 3.13981 -0.00023 0.00000 -0.08187 -0.07983 3.05998 D44 1.17939 -0.00010 0.00000 -0.04391 -0.04702 1.13237 D45 -0.53759 -0.00004 0.00000 -0.05656 -0.05663 -0.59422 D46 2.99285 -0.00021 0.00000 -0.07452 -0.07585 2.91700 D47 -2.99441 0.00000 0.00000 -0.05973 -0.06186 -3.05627 D48 1.57179 0.00006 0.00000 -0.07237 -0.07146 1.50033 D49 -1.18095 -0.00010 0.00000 -0.09033 -0.09068 -1.27164 D50 -0.98251 -0.00009 0.00000 -0.05286 -0.05466 -1.03717 D51 -2.69949 -0.00003 0.00000 -0.06551 -0.06426 -2.76375 D52 0.83095 -0.00020 0.00000 -0.08347 -0.08348 0.74747 D53 -0.05057 0.00020 0.00000 0.10484 0.10480 0.05423 D54 2.03141 0.00025 0.00000 0.10711 0.10752 2.13893 D55 -2.21717 0.00021 0.00000 0.09019 0.09105 -2.12613 D56 -2.14292 0.00013 0.00000 0.11420 0.11369 -2.02923 D57 -0.06094 0.00018 0.00000 0.11647 0.11641 0.05548 D58 1.97366 0.00014 0.00000 0.09956 0.09994 2.07360 D59 2.11354 0.00007 0.00000 0.11257 0.11174 2.22527 D60 -2.08767 0.00011 0.00000 0.11484 0.11446 -1.97321 D61 -0.05307 0.00007 0.00000 0.09793 0.09798 0.04492 D62 -1.19838 0.00012 0.00000 0.00217 0.00644 -1.19194 D63 1.77461 0.00004 0.00000 0.01860 0.02110 1.79571 D64 0.59311 0.00001 0.00000 -0.00954 -0.00874 0.58437 D65 -2.71708 -0.00007 0.00000 0.00689 0.00592 -2.71117 D66 -2.95713 0.00019 0.00000 0.02060 0.02213 -2.93500 D67 0.01586 0.00011 0.00000 0.03703 0.03679 0.05265 D68 -1.12263 -0.00010 0.00000 -0.05132 -0.04810 -1.17073 D69 3.05874 -0.00020 0.00000 -0.04936 -0.04718 3.01156 D70 1.04188 -0.00011 0.00000 -0.04156 -0.03969 1.00219 D71 0.61426 -0.00001 0.00000 -0.08934 -0.08905 0.52521 D72 -1.48756 -0.00011 0.00000 -0.08738 -0.08813 -1.57569 D73 2.77877 -0.00001 0.00000 -0.07957 -0.08064 2.69812 D74 -2.92924 0.00006 0.00000 -0.07477 -0.07355 -3.00278 D75 1.25213 -0.00005 0.00000 -0.07281 -0.07263 1.17950 D76 -0.76473 0.00005 0.00000 -0.06500 -0.06514 -0.82987 D77 1.19349 -0.00009 0.00000 0.02169 0.01683 1.21033 D78 -1.78227 -0.00007 0.00000 0.02236 0.01917 -1.76310 D79 -0.61092 0.00016 0.00000 0.02782 0.02759 -0.58332 D80 2.69650 0.00018 0.00000 0.02849 0.02992 2.72643 D81 2.95048 0.00006 0.00000 0.01966 0.01799 2.96847 D82 -0.02528 0.00007 0.00000 0.02033 0.02033 -0.00496 D83 -0.00576 -0.00008 0.00000 0.02566 0.02559 0.01983 D84 2.97054 -0.00009 0.00000 0.02597 0.02429 2.99483 D85 -2.97967 0.00003 0.00000 0.01169 0.01314 -2.96653 D86 -0.00337 0.00002 0.00000 0.01199 0.01184 0.00847 Item Value Threshold Converged? Maximum Force 0.002079 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.449992 0.001800 NO RMS Displacement 0.126480 0.001200 NO Predicted change in Energy=-1.051597D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181498 1.221950 -1.220458 2 6 0 1.044202 0.142568 -0.670745 3 6 0 0.955110 0.190487 0.733421 4 6 0 -0.012726 1.277441 1.050178 5 8 0 -0.473349 1.860996 -0.143231 6 8 0 -0.417292 1.778855 2.087529 7 8 0 -0.092345 1.635515 -2.334318 8 6 0 -1.463666 -1.260176 0.821093 9 6 0 -0.136298 -1.617978 1.349770 10 6 0 -0.208575 -1.494438 -1.362872 11 6 0 -1.494031 -1.150347 -0.708249 12 1 0 -2.185601 -2.067115 1.139515 13 1 0 -1.829257 -0.306517 1.288407 14 1 0 -2.271258 -1.862747 -1.107844 15 1 0 -1.831484 -0.122080 -1.011354 16 6 0 0.702437 -2.477887 0.614134 17 6 0 0.654628 -2.421443 -0.784932 18 1 0 -0.173852 -1.288382 -2.446326 19 1 0 0.022040 -1.504088 2.434198 20 1 0 1.387401 -2.973978 -1.389576 21 1 0 1.474342 -3.066192 1.128369 22 1 0 1.902533 -0.225987 -1.238385 23 1 0 1.728517 -0.082820 1.454489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487114 0.000000 3 C 2.340948 1.407806 0.000000 4 C 2.279603 2.316595 1.489467 0.000000 5 O 1.413372 2.352494 2.366351 1.406035 0.000000 6 O 3.407561 3.524412 2.498001 1.221142 2.232976 7 O 1.219307 2.507609 3.549125 3.404316 2.235367 8 C 3.610463 3.237696 2.821806 2.932100 3.413556 9 C 3.843469 2.928409 2.200364 2.913499 3.800779 10 C 2.747946 2.174460 2.930458 3.680283 3.580024 11 C 2.949161 2.848800 3.142378 3.343723 3.229431 12 H 4.689411 4.311771 3.889183 3.989414 4.472952 13 H 3.560021 3.506668 2.882312 2.421871 2.930220 14 H 3.942594 3.899309 4.244464 4.429312 4.246083 15 H 2.429452 2.907855 3.302581 3.084875 2.555535 16 C 4.162440 2.938452 2.682964 3.847607 4.558726 17 C 3.699710 2.595950 3.036094 4.182671 4.474751 18 H 2.816167 2.585335 3.684074 4.339925 3.913123 19 H 4.562151 3.660186 2.575820 3.107028 4.267592 20 H 4.369053 3.216732 3.835079 5.097776 5.328484 21 H 5.057331 3.703778 3.321377 4.591801 5.448638 22 H 2.249179 1.093059 2.226899 3.341561 3.346592 23 H 3.354256 2.244039 1.092151 2.246265 3.343553 6 7 8 9 10 6 O 0.000000 7 O 4.436087 0.000000 8 C 3.454631 4.496906 0.000000 9 C 3.487366 4.915247 1.472898 0.000000 10 C 4.760597 3.279303 2.529790 2.716416 0.000000 11 C 4.189984 3.517080 1.533581 2.509493 1.483013 12 H 4.337873 5.491694 1.128598 2.108453 3.240144 13 H 2.642162 4.462341 1.123167 2.142383 3.326718 14 H 5.187376 4.299970 2.176256 3.264633 2.110770 15 H 3.900842 2.804279 2.188245 3.268986 2.154244 16 C 4.641610 5.123000 2.493522 1.408573 2.388654 17 C 5.200245 4.406527 2.900866 2.414140 1.392290 18 H 5.479330 2.927177 3.512896 3.810562 1.103420 19 H 3.330302 5.710423 2.206563 1.101829 3.804079 20 H 6.159270 4.932506 3.994090 3.415320 2.176440 21 H 5.288927 6.045722 3.462369 2.177270 3.392477 22 H 4.523570 2.940374 4.079496 3.576732 2.466017 23 H 2.910510 4.541285 3.460837 2.417687 3.698989 11 12 13 14 15 11 C 0.000000 12 H 2.175537 0.000000 13 H 2.193413 1.802458 0.000000 14 H 1.127507 2.258257 2.891234 0.000000 15 H 1.123869 2.921438 2.307146 1.797953 0.000000 16 C 2.887132 2.964037 3.402787 3.490912 3.822668 17 C 2.497659 3.449049 3.865402 2.996201 3.393978 18 H 2.186970 4.184711 4.201506 2.553534 2.483374 19 H 3.506932 2.620473 2.484816 4.234845 4.149376 20 H 3.477425 4.470463 4.963248 3.834056 4.317128 21 H 3.981816 3.793871 4.307572 4.525311 4.916777 22 H 3.559793 5.075135 4.507484 4.485148 3.742355 23 H 4.025154 4.399654 3.568666 5.072661 4.330766 16 17 18 19 20 16 C 0.000000 17 C 1.401021 0.000000 18 H 3.398415 2.174956 0.000000 19 H 2.173443 3.406539 4.889214 0.000000 20 H 2.174888 1.099020 2.528925 4.318106 0.000000 21 H 1.098352 2.179071 4.319212 2.500908 2.521132 22 H 3.153270 2.565719 2.626629 4.319451 2.799942 23 H 2.737770 3.411364 4.504303 2.427323 4.069873 21 22 23 21 H 0.000000 22 H 3.721778 0.000000 23 H 3.011888 2.702286 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 -1.447375 -1.129905 -0.230532 2 6 0 -0.305816 -0.711726 -1.086965 3 6 0 -0.284989 0.695458 -1.123248 4 6 0 -1.393852 1.149056 -0.238273 5 8 0 -2.056977 0.030865 0.297311 6 8 0 -1.857673 2.241179 0.050387 7 8 0 -1.928941 -2.193787 0.120123 8 6 0 1.065411 0.930291 1.343301 9 6 0 1.505414 1.320278 -0.007156 10 6 0 1.239281 -1.366006 0.296101 11 6 0 0.875715 -0.583207 1.502075 12 1 0 1.856661 1.273318 2.071303 13 1 0 0.122598 1.473365 1.622013 14 1 0 1.533302 -0.945036 2.343462 15 1 0 -0.180072 -0.805545 1.816655 16 6 0 2.360721 0.472343 -0.737590 17 6 0 2.230276 -0.912532 -0.570366 18 1 0 0.979290 -2.437165 0.346674 19 1 0 1.454325 2.390349 -0.264772 20 1 0 2.781192 -1.606020 -1.221066 21 1 0 3.006648 0.886750 -1.523353 22 1 0 0.068708 -1.370887 -1.874377 23 1 0 0.057361 1.330499 -1.943196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2185004 0.8822224 0.6755253 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5572365277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998678 0.044205 0.000106 0.026237 Ang= 5.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.487896166340E-01 A.U. after 15 cycles NFock= 14 Conv=0.96D-08 -V/T= 0.9990 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 -0.003878283 -0.002180201 0.005477708 2 6 0.006094080 0.003281166 -0.000422854 3 6 -0.002651520 0.001030217 -0.005529109 4 6 0.004308424 0.002648457 0.005044449 5 8 0.000265033 0.001002570 -0.002639445 6 8 -0.002348892 -0.000981772 -0.000244901 7 8 0.000984146 0.000638233 -0.001178764 8 6 -0.008659645 0.001213630 -0.009954356 9 6 0.021213584 -0.014265575 -0.006913915 10 6 0.002133491 -0.003983234 -0.004060599 11 6 -0.005690799 -0.000482253 0.008492567 12 1 0.000343325 0.000987124 -0.000210175 13 1 -0.000638568 0.000443112 -0.000704581 14 1 0.000246229 0.000261324 0.000577240 15 1 0.000614813 0.000222389 0.000329168 16 6 -0.010518832 0.009865729 0.008398034 17 6 -0.002319569 0.000974977 0.005835698 18 1 0.002085240 0.000327983 0.000041231 19 1 -0.001113701 -0.000037612 -0.000005744 20 1 -0.000019995 0.000353995 -0.000146932 21 1 0.000528206 0.000082486 -0.000632166 22 1 -0.000704721 -0.000354671 -0.000629478 23 1 -0.000272046 -0.001048072 -0.000923076 ------------------------------------------------------------------- Cartesian Forces: Max 0.021213584 RMS 0.004747453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016615576 RMS 0.001910897 Search for a saddle point. Step number 26 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 22 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07320 0.00138 0.00308 0.00621 0.00904 Eigenvalues --- 0.01056 0.01216 0.01302 0.01612 0.01970 Eigenvalues --- 0.02176 0.02321 0.02420 0.02540 0.02892 Eigenvalues --- 0.03244 0.03305 0.03631 0.04014 0.04205 Eigenvalues --- 0.04470 0.04569 0.04677 0.05126 0.05526 Eigenvalues --- 0.07054 0.07294 0.07593 0.08248 0.08470 Eigenvalues --- 0.09316 0.09897 0.10308 0.11281 0.12457 Eigenvalues --- 0.13766 0.14684 0.15188 0.16962 0.25757 Eigenvalues --- 0.26450 0.27123 0.29038 0.31018 0.32052 Eigenvalues --- 0.32273 0.33261 0.33948 0.35891 0.36389 Eigenvalues --- 0.36695 0.38429 0.38975 0.39733 0.39855 Eigenvalues --- 0.40402 0.41054 0.44149 0.47078 0.60125 Eigenvalues --- 0.78123 1.06674 1.08266 Eigenvectors required to have negative eigenvalues: R8 R5 R16 D80 D11 1 0.51029 0.49714 -0.18370 0.16059 -0.15931 D79 D71 D15 R23 D65 1 0.15178 -0.14661 0.14429 0.14423 -0.14401 RFO step: Lambda0=3.705550366D-04 Lambda=-3.03710596D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03399087 RMS(Int)= 0.00052970 Iteration 2 RMS(Cart)= 0.00069385 RMS(Int)= 0.00016823 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00016823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81024 -0.00067 0.00000 0.00317 0.00307 2.81331 R2 2.67089 -0.00100 0.00000 -0.01239 -0.01242 2.65846 R3 2.30416 0.00107 0.00000 0.00323 0.00323 2.30739 R4 2.66037 -0.00276 0.00000 0.00067 0.00062 2.66098 R5 4.10913 0.00242 0.00000 -0.01309 -0.01326 4.09588 R6 2.06558 -0.00011 0.00000 -0.00114 -0.00114 2.06444 R7 2.81468 0.00133 0.00000 -0.00249 -0.00241 2.81227 R8 4.15809 0.00176 0.00000 -0.05358 -0.05344 4.10465 R9 2.06387 -0.00054 0.00000 0.00158 0.00158 2.06545 R10 2.65702 0.00163 0.00000 0.00704 0.00712 2.66414 R11 2.30762 0.00017 0.00000 -0.00099 -0.00099 2.30663 R12 2.78337 0.01003 0.00000 0.04001 0.04007 2.82344 R13 2.89805 -0.00816 0.00000 -0.02807 -0.02790 2.87015 R14 2.13274 -0.00098 0.00000 -0.00618 -0.00618 2.12656 R15 2.12248 0.00029 0.00000 0.00146 0.00146 2.12394 R16 2.66182 -0.01662 0.00000 -0.03159 -0.03162 2.63020 R17 2.08215 -0.00017 0.00000 -0.00025 -0.00025 2.08191 R18 2.80249 0.00436 0.00000 0.01650 0.01657 2.81906 R19 2.63105 -0.00151 0.00000 0.00433 0.00425 2.63529 R20 2.08516 0.00009 0.00000 -0.00176 -0.00176 2.08340 R21 2.13068 -0.00054 0.00000 -0.00310 -0.00310 2.12758 R22 2.12380 -0.00007 0.00000 0.00084 0.00084 2.12465 R23 2.64755 -0.00219 0.00000 -0.00943 -0.00956 2.63799 R24 2.07558 0.00003 0.00000 0.00260 0.00260 2.07818 R25 2.07685 -0.00011 0.00000 0.00107 0.00107 2.07792 A1 1.89149 0.00129 0.00000 0.01245 0.01219 1.90368 A2 2.36621 -0.00136 0.00000 -0.01506 -0.01514 2.35108 A3 2.02510 0.00009 0.00000 0.00340 0.00332 2.02842 A4 1.88313 -0.00047 0.00000 -0.01702 -0.01702 1.86611 A5 1.66548 0.00011 0.00000 0.03072 0.03100 1.69648 A6 2.10402 0.00082 0.00000 0.00776 0.00774 2.11176 A7 1.88246 -0.00103 0.00000 -0.01376 -0.01414 1.86832 A8 2.18847 -0.00007 0.00000 0.00879 0.00887 2.19734 A9 1.60408 0.00042 0.00000 -0.01168 -0.01161 1.59247 A10 1.85259 0.00128 0.00000 0.01618 0.01623 1.86881 A11 1.85751 -0.00025 0.00000 0.01979 0.01956 1.87707 A12 2.22080 -0.00057 0.00000 -0.01778 -0.01776 2.20304 A13 1.79047 0.00102 0.00000 -0.01155 -0.01177 1.77870 A14 2.09712 -0.00063 0.00000 -0.00550 -0.00560 2.09152 A15 1.53142 -0.00089 0.00000 0.00288 0.00320 1.53463 A16 1.91266 -0.00143 0.00000 -0.01135 -0.01163 1.90103 A17 2.34002 0.00173 0.00000 0.01657 0.01606 2.35609 A18 2.02871 -0.00024 0.00000 -0.00218 -0.00268 2.02602 A19 1.88333 -0.00062 0.00000 0.00139 0.00146 1.88478 A20 1.97489 -0.00021 0.00000 0.00195 0.00179 1.97668 A21 1.87707 -0.00005 0.00000 -0.00348 -0.00355 1.87352 A22 1.92864 0.00096 0.00000 -0.00859 -0.00851 1.92014 A23 1.89642 0.00012 0.00000 0.01319 0.01334 1.90976 A24 1.92588 -0.00068 0.00000 -0.00559 -0.00568 1.92020 A25 1.85613 -0.00013 0.00000 0.00317 0.00315 1.85928 A26 1.71813 -0.00014 0.00000 0.00712 0.00706 1.72520 A27 1.63094 0.00102 0.00000 0.01392 0.01398 1.64493 A28 1.69054 -0.00035 0.00000 0.00541 0.00541 1.69594 A29 2.09147 0.00058 0.00000 -0.00910 -0.00928 2.08218 A30 2.04616 -0.00040 0.00000 -0.01920 -0.01914 2.02702 A31 2.08466 -0.00038 0.00000 0.01880 0.01852 2.10318 A32 1.75606 0.00191 0.00000 0.00324 0.00317 1.75924 A33 1.58272 -0.00120 0.00000 0.01999 0.01999 1.60271 A34 1.72523 -0.00098 0.00000 -0.02735 -0.02710 1.69814 A35 2.10441 -0.00165 0.00000 -0.01640 -0.01645 2.08796 A36 2.00135 0.00048 0.00000 0.01789 0.01793 2.01928 A37 2.10879 0.00129 0.00000 -0.00069 -0.00061 2.10818 A38 1.98932 -0.00111 0.00000 -0.00467 -0.00482 1.98451 A39 1.89845 -0.00029 0.00000 0.00782 0.00785 1.90630 A40 1.91816 0.00061 0.00000 0.00126 0.00118 1.91934 A41 1.86969 0.00090 0.00000 0.00263 0.00275 1.87244 A42 1.93210 -0.00010 0.00000 -0.01378 -0.01384 1.91827 A43 1.84994 0.00007 0.00000 0.00824 0.00821 1.85815 A44 2.06759 0.00126 0.00000 -0.00557 -0.00566 2.06193 A45 2.09549 0.00005 0.00000 0.00972 0.00969 2.10518 A46 2.10958 -0.00131 0.00000 -0.00589 -0.00585 2.10373 A47 2.05161 0.00087 0.00000 0.00954 0.00941 2.06102 A48 2.11735 -0.00070 0.00000 -0.00755 -0.00746 2.10989 A49 2.10179 -0.00021 0.00000 -0.00305 -0.00305 2.09874 D1 -0.05439 0.00079 0.00000 0.02828 0.02846 -0.02594 D2 1.87862 -0.00038 0.00000 0.02140 0.02093 1.89954 D3 -2.73876 0.00029 0.00000 0.02740 0.02747 -2.71129 D4 3.11929 -0.00002 0.00000 -0.00547 -0.00523 3.11406 D5 -1.23088 -0.00119 0.00000 -0.01235 -0.01276 -1.24364 D6 0.43492 -0.00051 0.00000 -0.00635 -0.00622 0.42871 D7 0.04896 -0.00051 0.00000 -0.02583 -0.02629 0.02267 D8 -3.11763 0.00008 0.00000 0.00003 -0.00003 -3.11766 D9 0.03687 -0.00075 0.00000 -0.01852 -0.01851 0.01836 D10 1.93537 0.00082 0.00000 -0.01677 -0.01667 1.91869 D11 -2.60356 -0.00082 0.00000 -0.00434 -0.00443 -2.60799 D12 -1.74387 -0.00027 0.00000 -0.04078 -0.04098 -1.78484 D13 0.15463 0.00130 0.00000 -0.03903 -0.03914 0.11549 D14 1.89889 -0.00034 0.00000 -0.02660 -0.02690 1.87199 D15 2.69331 0.00006 0.00000 -0.01845 -0.01837 2.67494 D16 -1.69137 0.00163 0.00000 -0.01671 -0.01654 -1.70791 D17 0.05288 -0.00001 0.00000 -0.00428 -0.00429 0.04859 D18 -1.00386 0.00098 0.00000 0.05126 0.05124 -0.95262 D19 -3.12125 0.00270 0.00000 0.06313 0.06303 -3.05822 D20 1.04373 0.00172 0.00000 0.06302 0.06310 1.10682 D21 0.92971 0.00028 0.00000 0.04160 0.04131 0.97103 D22 -1.18767 0.00200 0.00000 0.05347 0.05310 -1.13457 D23 2.97730 0.00102 0.00000 0.05336 0.05317 3.03047 D24 -3.11455 0.00008 0.00000 0.04202 0.04203 -3.07252 D25 1.05125 0.00180 0.00000 0.05389 0.05382 1.10507 D26 -1.06696 0.00082 0.00000 0.05377 0.05389 -1.01307 D27 -0.00762 0.00043 0.00000 0.00245 0.00247 -0.00514 D28 -3.08028 -0.00083 0.00000 -0.05555 -0.05579 -3.13607 D29 -1.95344 -0.00016 0.00000 -0.02043 -0.02003 -1.97348 D30 1.25708 -0.00141 0.00000 -0.07842 -0.07830 1.17878 D31 2.67577 0.00046 0.00000 -0.01540 -0.01532 2.66045 D32 -0.39689 -0.00079 0.00000 -0.07340 -0.07359 -0.47048 D33 -1.21081 -0.00082 0.00000 0.03879 0.03899 -1.17181 D34 0.89838 -0.00003 0.00000 0.03352 0.03369 0.93208 D35 2.99651 -0.00029 0.00000 0.05582 0.05595 3.05246 D36 0.73135 0.00091 0.00000 0.05897 0.05899 0.79034 D37 2.84054 0.00170 0.00000 0.05369 0.05369 2.89423 D38 -1.34452 0.00144 0.00000 0.07599 0.07595 -1.26857 D39 2.83307 0.00014 0.00000 0.05300 0.05301 2.88608 D40 -1.34092 0.00092 0.00000 0.04773 0.04771 -1.29322 D41 0.75720 0.00066 0.00000 0.07003 0.06996 0.82717 D42 -0.02641 0.00008 0.00000 0.01508 0.01524 -0.01117 D43 3.05998 0.00119 0.00000 0.06243 0.06204 3.12202 D44 1.13237 0.00059 0.00000 0.00114 0.00102 1.13338 D45 -0.59422 -0.00068 0.00000 -0.01736 -0.01736 -0.61158 D46 2.91700 0.00000 0.00000 0.00631 0.00601 2.92302 D47 -3.05627 0.00057 0.00000 0.01645 0.01638 -3.03989 D48 1.50033 -0.00069 0.00000 -0.00206 -0.00200 1.49833 D49 -1.27164 -0.00001 0.00000 0.02161 0.02138 -1.25026 D50 -1.03717 0.00090 0.00000 0.01370 0.01366 -1.02351 D51 -2.76375 -0.00036 0.00000 -0.00481 -0.00472 -2.76847 D52 0.74747 0.00031 0.00000 0.01886 0.01866 0.76613 D53 0.05423 -0.00063 0.00000 -0.01398 -0.01408 0.04014 D54 2.13893 -0.00040 0.00000 -0.00815 -0.00819 2.13075 D55 -2.12613 -0.00015 0.00000 0.00683 0.00684 -2.11929 D56 -2.02923 -0.00051 0.00000 -0.01982 -0.01993 -2.04915 D57 0.05548 -0.00028 0.00000 -0.01398 -0.01403 0.04145 D58 2.07360 -0.00003 0.00000 0.00100 0.00100 2.07460 D59 2.22527 -0.00005 0.00000 -0.02816 -0.02828 2.19700 D60 -1.97321 0.00018 0.00000 -0.02233 -0.02238 -1.99559 D61 0.04492 0.00043 0.00000 -0.00735 -0.00735 0.03757 D62 -1.19194 -0.00030 0.00000 0.01293 0.01317 -1.17877 D63 1.79571 -0.00044 0.00000 -0.00026 -0.00013 1.79558 D64 0.58437 0.00026 0.00000 0.02792 0.02795 0.61231 D65 -2.71117 0.00012 0.00000 0.01473 0.01465 -2.69652 D66 -2.93500 -0.00043 0.00000 -0.00446 -0.00473 -2.93973 D67 0.05265 -0.00057 0.00000 -0.01765 -0.01803 0.03462 D68 -1.17073 -0.00017 0.00000 0.00385 0.00400 -1.16673 D69 3.01156 0.00026 0.00000 -0.00492 -0.00479 3.00677 D70 1.00219 -0.00028 0.00000 -0.00905 -0.00890 0.99329 D71 0.52521 -0.00085 0.00000 0.02534 0.02522 0.55043 D72 -1.57569 -0.00043 0.00000 0.01657 0.01643 -1.55926 D73 2.69812 -0.00096 0.00000 0.01244 0.01233 2.71045 D74 -3.00278 -0.00020 0.00000 0.02780 0.02779 -2.97499 D75 1.17950 0.00022 0.00000 0.01903 0.01901 1.19851 D76 -0.82987 -0.00031 0.00000 0.01490 0.01490 -0.81497 D77 1.21033 0.00065 0.00000 -0.00565 -0.00610 1.20423 D78 -1.76310 0.00094 0.00000 0.00171 0.00133 -1.76177 D79 -0.58332 -0.00062 0.00000 -0.01920 -0.01921 -0.60253 D80 2.72643 -0.00033 0.00000 -0.01184 -0.01178 2.71465 D81 2.96847 -0.00108 0.00000 -0.02558 -0.02573 2.94274 D82 -0.00496 -0.00079 0.00000 -0.01822 -0.01830 -0.02326 D83 0.01983 0.00006 0.00000 -0.01146 -0.01157 0.00825 D84 2.99483 -0.00028 0.00000 -0.01922 -0.01941 2.97541 D85 -2.96653 0.00007 0.00000 0.00042 0.00029 -2.96624 D86 0.00847 -0.00027 0.00000 -0.00734 -0.00755 0.00092 Item Value Threshold Converged? Maximum Force 0.016616 0.000450 NO RMS Force 0.001911 0.000300 NO Maximum Displacement 0.107248 0.001800 NO RMS Displacement 0.033944 0.001200 NO Predicted change in Energy=-1.485755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147726 1.243716 -1.193377 2 6 0 1.029580 0.151506 -0.697645 3 6 0 0.961461 0.176173 0.708623 4 6 0 0.018573 1.265539 1.081392 5 8 0 -0.457905 1.880049 -0.094572 6 8 0 -0.400283 1.722102 2.133066 7 8 0 -0.142462 1.679577 -2.296419 8 6 0 -1.470862 -1.246882 0.793340 9 6 0 -0.125565 -1.594183 1.342789 10 6 0 -0.193744 -1.508987 -1.364017 11 6 0 -1.497650 -1.170262 -0.723307 12 1 0 -2.190000 -2.039685 1.140712 13 1 0 -1.827542 -0.276390 1.233986 14 1 0 -2.262661 -1.896072 -1.117679 15 1 0 -1.830612 -0.147372 -1.050288 16 6 0 0.691202 -2.474312 0.638884 17 6 0 0.653264 -2.435078 -0.756013 18 1 0 -0.126050 -1.307478 -2.445818 19 1 0 0.006259 -1.455212 2.427707 20 1 0 1.390368 -2.998443 -1.346260 21 1 0 1.456974 -3.066641 1.160552 22 1 0 1.875301 -0.202184 -1.291879 23 1 0 1.757600 -0.113844 1.399038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488737 0.000000 3 C 2.327964 1.408132 0.000000 4 C 2.278537 2.329844 1.488191 0.000000 5 O 1.406799 2.358849 2.358584 1.409803 0.000000 6 O 3.405054 3.538954 2.504652 1.220618 2.233974 7 O 1.221018 2.502951 3.536827 3.406900 2.233343 8 C 3.573507 3.229665 2.819302 2.934903 3.404728 9 C 3.815822 2.923211 2.172086 2.875259 3.774487 10 C 2.779046 2.167444 2.910344 3.704470 3.628614 11 C 2.958972 2.852126 3.148101 3.389543 3.283409 12 H 4.657645 4.306573 3.876653 3.975654 4.459865 13 H 3.479152 3.475261 2.873910 2.410181 2.879445 14 H 3.959036 3.899725 4.245532 4.476129 4.308478 15 H 2.422689 2.897306 3.315738 3.155925 2.628336 16 C 4.180464 2.965760 2.665141 3.825537 4.562770 17 C 3.739035 2.614468 3.009780 4.180127 4.504723 18 H 2.855198 2.553474 3.651630 4.368357 3.974773 19 H 4.518460 3.660131 2.555207 3.035656 4.207293 20 H 4.423059 3.236210 3.805876 5.094788 5.364935 21 H 5.082744 3.740592 3.311437 4.565419 5.450857 22 H 2.254959 1.092454 2.231651 3.351726 3.348595 23 H 3.339952 2.235286 1.092987 2.242278 3.333909 6 7 8 9 10 6 O 0.000000 7 O 4.437186 0.000000 8 C 3.428684 4.458186 0.000000 9 C 3.420198 4.895062 1.494101 0.000000 10 C 4.765730 3.322491 2.520698 2.709005 0.000000 11 C 4.210564 3.526017 1.518818 2.516164 1.491782 12 H 4.282394 5.462526 1.125328 2.121603 3.246590 13 H 2.615222 4.373679 1.123942 2.155259 3.307297 14 H 5.208357 4.320872 2.168038 3.272953 2.119182 15 H 3.959105 2.782164 2.176535 3.275250 2.152152 16 C 4.586263 5.154202 2.490976 1.391840 2.393030 17 C 5.170965 4.465022 2.885171 2.391370 1.394538 18 H 5.497248 2.990834 3.507754 3.799440 1.102489 19 H 3.216740 5.671543 2.212791 1.101697 3.797376 20 H 6.131532 5.013606 3.979006 3.391310 2.174444 21 H 5.227546 6.085674 3.466784 2.169279 3.394790 22 H 4.539978 2.936238 4.078767 3.589235 2.448242 23 H 2.926765 4.525815 3.474710 2.396012 3.659049 11 12 13 14 15 11 C 0.000000 12 H 2.170210 0.000000 13 H 2.176886 1.802577 0.000000 14 H 1.125865 2.264119 2.888430 0.000000 15 H 1.124314 2.917274 2.287917 1.802543 0.000000 16 C 2.889150 2.956697 3.395450 3.484994 3.824591 17 C 2.495448 3.440647 3.843752 2.987298 3.389666 18 H 2.206164 4.202287 4.183202 2.583699 2.489755 19 H 3.503117 2.611804 2.485441 4.232271 4.144996 20 H 3.474330 4.463551 4.941881 3.822577 4.311719 21 H 3.984342 3.788859 4.310329 4.516221 4.921195 22 H 3.554891 5.081396 4.482918 4.474632 3.714183 23 H 4.027036 4.399902 3.592618 5.066823 4.344604 16 17 18 19 20 16 C 0.000000 17 C 1.395964 0.000000 18 H 3.397762 2.175834 0.000000 19 H 2.169701 3.393350 4.877559 0.000000 20 H 2.168949 1.099589 2.523473 4.305827 0.000000 21 H 1.099726 2.172105 4.313528 2.511366 2.508624 22 H 3.208193 2.601220 2.560987 4.347266 2.838518 23 H 2.699416 3.354389 4.444752 2.434055 3.999054 21 22 23 21 H 0.000000 22 H 3.794012 0.000000 23 H 2.977626 2.694939 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 -1.461929 -1.114633 -0.224057 2 6 0 -0.311141 -0.728322 -1.085910 3 6 0 -0.275103 0.679051 -1.114877 4 6 0 -1.386416 1.162491 -0.251174 5 8 0 -2.073609 0.049713 0.275170 6 8 0 -1.812698 2.259212 0.073472 7 8 0 -1.959435 -2.175303 0.119966 8 6 0 1.043337 0.873861 1.369520 9 6 0 1.473242 1.312637 0.007538 10 6 0 1.262805 -1.376753 0.255747 11 6 0 0.897095 -0.632610 1.495877 12 1 0 1.819058 1.237031 2.099402 13 1 0 0.079196 1.378894 1.649911 14 1 0 1.570409 -1.002669 2.318846 15 1 0 -0.153034 -0.892090 1.802440 16 6 0 2.355272 0.516814 -0.717657 17 6 0 2.251367 -0.869108 -0.586736 18 1 0 1.015696 -2.451187 0.252547 19 1 0 1.389348 2.390549 -0.204131 20 1 0 2.818938 -1.532730 -1.254991 21 1 0 3.003294 0.958160 -1.488811 22 1 0 0.051705 -1.394691 -1.871881 23 1 0 0.080156 1.299189 -1.941823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2218364 0.8811435 0.6755452 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6896999961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.007046 0.000344 0.000890 Ang= -0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.500352012655E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9989 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 0.000871215 -0.000541192 -0.002571304 2 6 -0.001481736 0.001132428 -0.000763131 3 6 0.001892180 -0.001354371 0.002821170 4 6 0.000376792 0.000248020 0.000292232 5 8 -0.001314119 0.001524669 0.001053603 6 8 0.000096690 -0.000222946 -0.000424515 7 8 0.000046131 -0.000312046 0.000588060 8 6 0.003424294 0.000210202 0.002934130 9 6 -0.005223998 0.001901872 0.000215315 10 6 -0.000463120 -0.000790583 0.000150871 11 6 0.001011977 0.000265227 -0.002590753 12 1 -0.000141997 -0.000112192 0.000070842 13 1 -0.000508816 -0.000308874 0.000184209 14 1 -0.000069428 0.000051500 -0.000118438 15 1 -0.000369353 -0.000076479 -0.000068075 16 6 0.001840365 -0.001032155 0.000632972 17 6 0.000353369 -0.000207021 -0.001133739 18 1 0.000168156 -0.000391136 0.000067341 19 1 -0.000610847 -0.000153004 0.000170814 20 1 -0.000161840 0.000005934 -0.000284925 21 1 0.000190941 -0.000025776 -0.000395070 22 1 -0.000361909 0.000372841 -0.000396554 23 1 0.000435052 -0.000184918 -0.000435056 ------------------------------------------------------------------- Cartesian Forces: Max 0.005223998 RMS 0.001203175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002711563 RMS 0.000492209 Search for a saddle point. Step number 27 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 10 13 18 19 22 23 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07258 -0.00032 0.00271 0.00660 0.00906 Eigenvalues --- 0.00971 0.01215 0.01289 0.01592 0.01958 Eigenvalues --- 0.02182 0.02377 0.02482 0.02576 0.02945 Eigenvalues --- 0.03250 0.03304 0.03635 0.04029 0.04317 Eigenvalues --- 0.04473 0.04577 0.04680 0.05135 0.05532 Eigenvalues --- 0.07053 0.07364 0.07697 0.08235 0.08427 Eigenvalues --- 0.09341 0.09874 0.10523 0.11301 0.12418 Eigenvalues --- 0.13784 0.14697 0.15186 0.16930 0.25836 Eigenvalues --- 0.26487 0.27237 0.29121 0.31126 0.32051 Eigenvalues --- 0.32304 0.33326 0.34192 0.35959 0.36567 Eigenvalues --- 0.36700 0.38507 0.38983 0.39717 0.40103 Eigenvalues --- 0.40415 0.41007 0.44313 0.47165 0.60132 Eigenvalues --- 0.78525 1.06685 1.08269 Eigenvectors required to have negative eigenvalues: R8 R5 R16 D80 D11 1 0.50904 0.49787 -0.18950 0.16025 -0.16010 D79 D15 D71 R23 D65 1 0.14849 0.14744 -0.14454 0.14307 -0.14252 RFO step: Lambda0=7.459909624D-07 Lambda=-1.97532066D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12291022 RMS(Int)= 0.00822015 Iteration 2 RMS(Cart)= 0.01052788 RMS(Int)= 0.00259938 Iteration 3 RMS(Cart)= 0.00008222 RMS(Int)= 0.00259879 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00259879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81331 0.00016 0.00000 -0.00652 -0.00654 2.80676 R2 2.65846 0.00188 0.00000 0.02121 0.02135 2.67982 R3 2.30739 -0.00065 0.00000 -0.00392 -0.00392 2.30347 R4 2.66098 0.00188 0.00000 0.00961 0.00864 2.66963 R5 4.09588 0.00036 0.00000 0.05072 0.05077 4.14664 R6 2.06444 -0.00019 0.00000 -0.00101 -0.00101 2.06343 R7 2.81227 0.00037 0.00000 0.00733 0.00726 2.81954 R8 4.10465 0.00050 0.00000 -0.02651 -0.02695 4.07770 R9 2.06545 0.00009 0.00000 -0.00103 -0.00103 2.06441 R10 2.66414 0.00076 0.00000 -0.00143 -0.00132 2.66283 R11 2.30663 -0.00048 0.00000 -0.00064 -0.00064 2.30599 R12 2.82344 -0.00271 0.00000 -0.03194 -0.03145 2.79200 R13 2.87015 0.00251 0.00000 0.02522 0.02601 2.89616 R14 2.12656 0.00019 0.00000 0.00579 0.00579 2.13235 R15 2.12394 -0.00003 0.00000 -0.00034 -0.00034 2.12360 R16 2.63020 0.00254 0.00000 0.01961 0.01924 2.64943 R17 2.08191 0.00008 0.00000 0.00305 0.00305 2.08496 R18 2.81906 -0.00063 0.00000 -0.01510 -0.01496 2.80410 R19 2.63529 -0.00005 0.00000 -0.00253 -0.00220 2.63309 R20 2.08340 -0.00013 0.00000 -0.00120 -0.00120 2.08220 R21 2.12758 0.00006 0.00000 0.00111 0.00111 2.12868 R22 2.12465 0.00006 0.00000 -0.00109 -0.00109 2.12355 R23 2.63799 0.00119 0.00000 0.00870 0.00865 2.64663 R24 2.07818 -0.00004 0.00000 -0.00229 -0.00229 2.07590 R25 2.07792 0.00004 0.00000 -0.00035 -0.00035 2.07758 A1 1.90368 -0.00012 0.00000 -0.00129 -0.00144 1.90224 A2 2.35108 0.00007 0.00000 0.00695 0.00680 2.35788 A3 2.02842 0.00005 0.00000 -0.00570 -0.00574 2.02268 A4 1.86611 0.00033 0.00000 0.00836 0.00809 1.87420 A5 1.69648 0.00033 0.00000 0.11261 0.11695 1.81343 A6 2.11176 -0.00039 0.00000 -0.02386 -0.02237 2.08939 A7 1.86832 0.00000 0.00000 0.01132 -0.00205 1.86627 A8 2.19734 0.00009 0.00000 0.00943 0.00897 2.20631 A9 1.59247 -0.00038 0.00000 -0.09565 -0.09014 1.50232 A10 1.86881 -0.00048 0.00000 -0.00978 -0.00900 1.85981 A11 1.87707 -0.00003 0.00000 0.01071 -0.00223 1.87484 A12 2.20304 0.00012 0.00000 -0.01648 -0.01707 2.18597 A13 1.77870 -0.00005 0.00000 -0.09943 -0.09495 1.68375 A14 2.09152 0.00026 0.00000 0.02832 0.02914 2.12066 A15 1.53463 0.00031 0.00000 0.07428 0.07989 1.61452 A16 1.90103 0.00059 0.00000 0.00978 0.00910 1.91014 A17 2.35609 -0.00028 0.00000 -0.00862 -0.00900 2.34709 A18 2.02602 -0.00031 0.00000 -0.00064 -0.00124 2.02478 A19 1.88478 -0.00032 0.00000 -0.00657 -0.00643 1.87836 A20 1.97668 0.00012 0.00000 0.01121 0.01002 1.98670 A21 1.87352 -0.00008 0.00000 -0.00236 -0.00213 1.87139 A22 1.92014 0.00013 0.00000 0.01828 0.01870 1.93884 A23 1.90976 -0.00017 0.00000 -0.01718 -0.01502 1.89474 A24 1.92020 0.00012 0.00000 0.00146 -0.00031 1.91989 A25 1.85928 -0.00016 0.00000 -0.01340 -0.01361 1.84568 A26 1.72520 0.00033 0.00000 0.05630 0.05265 1.77784 A27 1.64493 -0.00051 0.00000 -0.05346 -0.05577 1.58916 A28 1.69594 0.00017 0.00000 0.01719 0.02192 1.71787 A29 2.08218 0.00009 0.00000 0.00518 0.00700 2.08918 A30 2.02702 -0.00012 0.00000 -0.01387 -0.01518 2.01184 A31 2.10318 0.00004 0.00000 0.00165 0.00157 2.10475 A32 1.75924 -0.00031 0.00000 -0.05500 -0.05835 1.70089 A33 1.60271 0.00020 0.00000 0.03371 0.03177 1.63448 A34 1.69814 0.00009 0.00000 0.00224 0.00687 1.70501 A35 2.08796 0.00018 0.00000 0.01283 0.01432 2.10228 A36 2.01928 0.00007 0.00000 0.01079 0.01046 2.02974 A37 2.10818 -0.00026 0.00000 -0.01715 -0.01798 2.09020 A38 1.98451 0.00010 0.00000 -0.00780 -0.00909 1.97542 A39 1.90630 0.00004 0.00000 -0.00509 -0.00311 1.90319 A40 1.91934 -0.00009 0.00000 0.00110 -0.00003 1.91931 A41 1.87244 -0.00017 0.00000 0.00595 0.00639 1.87883 A42 1.91827 0.00021 0.00000 0.01461 0.01495 1.93321 A43 1.85815 -0.00011 0.00000 -0.00903 -0.00929 1.84886 A44 2.06193 -0.00013 0.00000 -0.00129 -0.00283 2.05910 A45 2.10518 0.00049 0.00000 0.01334 0.01411 2.11929 A46 2.10373 -0.00033 0.00000 -0.01414 -0.01381 2.08992 A47 2.06102 -0.00012 0.00000 0.00018 -0.00052 2.06051 A48 2.10989 -0.00025 0.00000 -0.00962 -0.00927 2.10062 A49 2.09874 0.00040 0.00000 0.01145 0.01140 2.11014 D1 -0.02594 0.00004 0.00000 0.01771 0.01895 -0.00698 D2 1.89954 0.00025 0.00000 0.07374 0.06688 1.96643 D3 -2.71129 -0.00007 0.00000 0.02567 0.02546 -2.68583 D4 3.11406 0.00004 0.00000 -0.01421 -0.01183 3.10223 D5 -1.24364 0.00025 0.00000 0.04182 0.03610 -1.20755 D6 0.42871 -0.00007 0.00000 -0.00625 -0.00533 0.42338 D7 0.02267 -0.00002 0.00000 -0.01760 -0.01957 0.00310 D8 -3.11766 -0.00001 0.00000 0.00767 0.00457 -3.11308 D9 0.01836 -0.00005 0.00000 -0.01064 -0.01063 0.00774 D10 1.91869 -0.00032 0.00000 -0.12311 -0.12189 1.79680 D11 -2.60799 0.00012 0.00000 -0.02387 -0.02608 -2.63407 D12 -1.78484 -0.00055 0.00000 -0.14375 -0.14483 -1.92967 D13 0.11549 -0.00082 0.00000 -0.25623 -0.25610 -0.14061 D14 1.87199 -0.00038 0.00000 -0.15698 -0.16028 1.71171 D15 2.67494 -0.00009 0.00000 -0.03034 -0.02829 2.64666 D16 -1.70791 -0.00037 0.00000 -0.14282 -0.13955 -1.84746 D17 0.04859 0.00008 0.00000 -0.04357 -0.04374 0.00485 D18 -0.95262 -0.00017 0.00000 0.17508 0.17272 -0.77990 D19 -3.05822 -0.00036 0.00000 0.16203 0.16008 -2.89815 D20 1.10682 -0.00014 0.00000 0.17347 0.17166 1.27848 D21 0.97103 0.00032 0.00000 0.22891 0.22819 1.19921 D22 -1.13457 0.00013 0.00000 0.21586 0.21554 -0.91903 D23 3.03047 0.00034 0.00000 0.22729 0.22712 -3.02559 D24 -3.07252 0.00026 0.00000 0.20313 0.20417 -2.86835 D25 1.10507 0.00007 0.00000 0.19008 0.19152 1.29659 D26 -1.01307 0.00028 0.00000 0.20152 0.20311 -0.80996 D27 -0.00514 0.00005 0.00000 0.00041 -0.00096 -0.00610 D28 -3.13607 -0.00004 0.00000 -0.06522 -0.06769 3.07942 D29 -1.97348 0.00027 0.00000 0.03399 0.04107 -1.93240 D30 1.17878 0.00018 0.00000 -0.03164 -0.02566 1.15312 D31 2.66045 -0.00014 0.00000 -0.00215 -0.00188 2.65857 D32 -0.47048 -0.00023 0.00000 -0.06778 -0.06861 -0.53909 D33 -1.17181 0.00053 0.00000 0.22720 0.22757 -0.94424 D34 0.93208 0.00057 0.00000 0.23055 0.22993 1.16201 D35 3.05246 0.00054 0.00000 0.22473 0.22403 -3.00669 D36 0.79034 -0.00003 0.00000 0.17753 0.17911 0.96945 D37 2.89423 0.00001 0.00000 0.18088 0.18147 3.07570 D38 -1.26857 -0.00002 0.00000 0.17507 0.17557 -1.09300 D39 2.88608 0.00030 0.00000 0.21513 0.21441 3.10049 D40 -1.29322 0.00034 0.00000 0.21848 0.21677 -1.07645 D41 0.82717 0.00030 0.00000 0.21266 0.21088 1.03804 D42 -0.01117 -0.00001 0.00000 0.01089 0.01292 0.00175 D43 3.12202 0.00006 0.00000 0.06249 0.06582 -3.09534 D44 1.13338 -0.00003 0.00000 0.00673 0.00142 1.13480 D45 -0.61158 0.00035 0.00000 0.03460 0.03369 -0.57789 D46 2.92302 0.00032 0.00000 0.05295 0.05051 2.97353 D47 -3.03989 -0.00021 0.00000 -0.00946 -0.01269 -3.05258 D48 1.49833 0.00016 0.00000 0.01842 0.01958 1.51791 D49 -1.25026 0.00013 0.00000 0.03677 0.03641 -1.21385 D50 -1.02351 -0.00037 0.00000 -0.01713 -0.02030 -1.04381 D51 -2.76847 0.00000 0.00000 0.01074 0.01197 -2.75650 D52 0.76613 -0.00003 0.00000 0.02910 0.02879 0.79492 D53 0.04014 0.00002 0.00000 -0.02661 -0.02685 0.01329 D54 2.13075 -0.00010 0.00000 -0.02773 -0.02681 2.10394 D55 -2.11929 -0.00027 0.00000 -0.04095 -0.03980 -2.15909 D56 -2.04915 0.00015 0.00000 -0.01897 -0.02014 -2.06930 D57 0.04145 0.00003 0.00000 -0.02008 -0.02010 0.02134 D58 2.07460 -0.00013 0.00000 -0.03331 -0.03309 2.04151 D59 2.19700 0.00037 0.00000 0.00647 0.00500 2.20200 D60 -1.99559 0.00025 0.00000 0.00536 0.00505 -1.99054 D61 0.03757 0.00009 0.00000 -0.00787 -0.00794 0.02962 D62 -1.17877 -0.00031 0.00000 -0.04445 -0.03820 -1.21698 D63 1.79558 -0.00019 0.00000 -0.05989 -0.05598 1.73960 D64 0.61231 -0.00021 0.00000 -0.00949 -0.00872 0.60359 D65 -2.69652 -0.00008 0.00000 -0.02493 -0.02650 -2.72302 D66 -2.93973 -0.00021 0.00000 -0.03214 -0.03017 -2.96990 D67 0.03462 -0.00008 0.00000 -0.04758 -0.04794 -0.01332 D68 -1.16673 -0.00006 0.00000 -0.00674 -0.00142 -1.16815 D69 3.00677 -0.00006 0.00000 0.00039 0.00373 3.01050 D70 0.99329 0.00006 0.00000 0.00026 0.00336 0.99665 D71 0.55043 0.00004 0.00000 0.00352 0.00416 0.55460 D72 -1.55926 0.00004 0.00000 0.01065 0.00932 -1.54994 D73 2.71045 0.00016 0.00000 0.01052 0.00894 2.71939 D74 -2.97499 -0.00002 0.00000 0.01707 0.01917 -2.95582 D75 1.19851 -0.00002 0.00000 0.02420 0.02433 1.22283 D76 -0.81497 0.00010 0.00000 0.02407 0.02395 -0.79102 D77 1.20423 0.00007 0.00000 -0.01675 -0.02251 1.18171 D78 -1.76177 -0.00013 0.00000 -0.03089 -0.03432 -1.79609 D79 -0.60253 0.00028 0.00000 0.02506 0.02404 -0.57849 D80 2.71465 0.00008 0.00000 0.01092 0.01224 2.72689 D81 2.94274 0.00027 0.00000 0.00414 0.00186 2.94460 D82 -0.02326 0.00006 0.00000 -0.01000 -0.00994 -0.03320 D83 0.00825 0.00008 0.00000 -0.02260 -0.02248 -0.01423 D84 2.97541 0.00022 0.00000 -0.01075 -0.01278 2.96264 D85 -2.96624 -0.00012 0.00000 -0.00991 -0.00779 -2.97403 D86 0.00092 0.00001 0.00000 0.00194 0.00192 0.00284 Item Value Threshold Converged? Maximum Force 0.002712 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.438950 0.001800 NO RMS Displacement 0.129241 0.001200 NO Predicted change in Energy=-1.938225D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028495 1.305572 -1.089509 2 6 0 0.944965 0.188234 -0.746465 3 6 0 1.038805 0.136617 0.662175 4 6 0 0.163529 1.225097 1.186839 5 8 0 -0.429213 1.911295 0.108242 6 8 0 -0.168000 1.592867 2.302146 7 8 0 -0.371674 1.806772 -2.126084 8 6 0 -1.490453 -1.186417 0.709986 9 6 0 -0.188972 -1.506738 1.331619 10 6 0 -0.149643 -1.604915 -1.380057 11 6 0 -1.472469 -1.230202 -0.821866 12 1 0 -2.235063 -1.948100 1.082365 13 1 0 -1.872042 -0.189617 1.061577 14 1 0 -2.221385 -1.993211 -1.176597 15 1 0 -1.815735 -0.244415 -1.238010 16 6 0 0.666568 -2.430789 0.715308 17 6 0 0.690414 -2.472025 -0.684421 18 1 0 -0.024776 -1.477372 -2.467358 19 1 0 -0.127678 -1.322397 2.417694 20 1 0 1.455830 -3.052372 -1.219236 21 1 0 1.423084 -2.982542 1.289758 22 1 0 1.712794 -0.120155 -1.458942 23 1 0 1.905590 -0.219554 1.223650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485275 0.000000 3 C 2.335719 1.412706 0.000000 4 C 2.281769 2.328818 1.492035 0.000000 5 O 1.418099 2.363859 2.368840 1.409107 0.000000 6 O 3.409468 3.536342 2.503307 1.220277 2.232228 7 O 1.218943 2.501309 3.543057 3.405913 2.237509 8 C 3.428614 3.153121 2.854795 2.962844 3.329286 9 C 3.717290 2.911559 2.157825 2.758286 3.638312 10 C 2.930373 2.194308 2.935312 3.833536 3.828437 11 C 2.958830 2.803860 3.221346 3.569297 3.438384 12 H 4.519636 4.245129 3.903949 3.979113 4.370920 13 H 3.236480 3.368577 2.956177 2.482067 2.721109 14 H 3.993934 3.869041 4.306517 4.650930 4.484178 15 H 2.413648 2.837299 3.450259 3.457867 2.895155 16 C 4.198202 3.012236 2.594795 3.720336 4.519177 17 C 3.856484 2.673129 2.956300 4.177072 4.592970 18 H 3.105814 2.583817 3.678334 4.548841 4.275552 19 H 4.385327 3.666671 2.563446 2.844211 3.985130 20 H 4.587569 3.314517 3.726026 5.075035 5.472986 21 H 5.098403 3.798502 3.204791 4.393324 5.364385 22 H 2.237419 1.091920 2.240386 3.348146 3.342312 23 H 3.346670 2.229450 1.092441 2.263437 3.352008 6 7 8 9 10 6 O 0.000000 7 O 4.438069 0.000000 8 C 3.465295 4.272486 0.000000 9 C 3.248062 4.792540 1.477460 0.000000 10 C 4.876962 3.499352 2.518172 2.713738 0.000000 11 C 4.408038 3.483668 1.532583 2.522169 1.483865 12 H 4.277740 5.278771 1.128393 2.107942 3.245039 13 H 2.760438 4.049426 1.123760 2.154172 3.306252 14 H 5.401665 4.331608 2.178158 3.264737 2.117613 15 H 4.315476 2.661082 2.188119 3.292843 2.155690 16 C 4.405039 5.206571 2.490228 1.402020 2.395584 17 C 5.116620 4.638375 2.890214 2.401981 1.393371 18 H 5.674068 3.320001 3.511179 3.802637 1.101854 19 H 2.917832 5.522422 2.189044 1.103312 3.808308 20 H 6.051049 5.270050 3.985508 3.406057 2.167611 21 H 4.948822 6.150338 3.471441 2.185972 3.391052 22 H 4.540662 2.916013 4.012724 3.650556 2.383151 23 H 2.957668 4.529088 3.568163 2.460831 3.594788 11 12 13 14 15 11 C 0.000000 12 H 2.173252 0.000000 13 H 2.188569 1.795683 0.000000 14 H 1.126451 2.259453 2.895585 0.000000 15 H 1.123736 2.909041 2.300929 1.796276 0.000000 16 C 2.894787 2.964319 3.404012 3.480093 3.841551 17 C 2.497814 3.457520 3.850204 2.991667 3.398453 18 H 2.205573 4.208026 4.186178 2.599470 2.497801 19 H 3.508805 2.572096 2.482952 4.213374 4.168423 20 H 3.471763 4.487703 4.946939 3.826950 4.311393 21 H 3.989220 3.807246 4.325546 4.510413 4.937296 22 H 3.432779 5.038373 4.382795 4.366443 3.537622 23 H 4.076374 4.489192 3.781226 5.093031 4.461911 16 17 18 19 20 16 C 0.000000 17 C 1.400539 0.000000 18 H 3.393571 2.163260 0.000000 19 H 2.181165 3.407937 4.888593 0.000000 20 H 2.179853 1.099406 2.496122 4.327537 0.000000 21 H 1.098517 2.166752 4.298575 2.536372 2.510179 22 H 3.340806 2.678887 2.424478 4.456572 2.953200 23 H 2.585179 3.192337 4.351087 2.603111 3.767604 21 22 23 21 H 0.000000 22 H 3.979012 0.000000 23 H 2.805581 2.691347 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 -1.438415 -1.137524 -0.238582 2 6 0 -0.296335 -0.709764 -1.086353 3 6 0 -0.287122 0.702840 -1.100653 4 6 0 -1.427140 1.144208 -0.245246 5 8 0 -2.101307 0.013676 0.257723 6 8 0 -1.844537 2.227453 0.130834 7 8 0 -1.921332 -2.209687 0.082477 8 6 0 0.928964 0.649048 1.481612 9 6 0 1.281756 1.352140 0.230977 10 6 0 1.470296 -1.348816 0.047496 11 6 0 1.023639 -0.877340 1.381686 12 1 0 1.646904 1.002122 2.277333 13 1 0 -0.093613 0.948168 1.838964 14 1 0 1.766561 -1.250096 2.141957 15 1 0 0.038795 -1.341908 1.659252 16 6 0 2.259768 0.813195 -0.616780 17 6 0 2.347805 -0.581088 -0.715429 18 1 0 1.383682 -2.430785 -0.142035 19 1 0 1.064578 2.433823 0.221413 20 1 0 2.976225 -1.054224 -1.483495 21 1 0 2.822906 1.445695 -1.316465 22 1 0 0.066422 -1.368347 -1.878164 23 1 0 0.085644 1.322616 -1.919403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197596 0.8772653 0.6725670 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1428088759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998623 -0.046221 -0.000762 -0.024795 Ang= -6.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.491514434127E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9990 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 -0.000127403 0.001976188 0.006896097 2 6 0.003315399 -0.001483247 0.002835751 3 6 -0.003351215 0.006026197 -0.006124204 4 6 -0.002592829 -0.002808181 -0.001133874 5 8 0.003621582 -0.004749633 -0.003594923 6 8 0.001462258 0.001703773 0.001502489 7 8 -0.001514138 0.000397503 -0.001707082 8 6 -0.009525042 0.000301840 -0.009927440 9 6 0.012198805 -0.009298242 0.000617406 10 6 0.002139033 -0.000604034 -0.000845046 11 6 -0.002977154 0.000261825 0.007126197 12 1 0.000411122 0.000311670 -0.000263035 13 1 0.001533193 0.000832953 -0.000404294 14 1 0.000269970 -0.000176705 0.000462556 15 1 0.000581004 0.000020521 0.000066258 16 6 -0.003320852 0.004575730 -0.001670709 17 6 -0.002691622 0.001899909 0.002680529 18 1 -0.000680881 0.000487107 -0.000441462 19 1 0.001742380 0.000237414 -0.000227012 20 1 0.000138172 -0.000267090 0.001042475 21 1 -0.000607654 0.000121905 0.001420828 22 1 0.001310443 0.000248690 0.000408591 23 1 -0.001334569 -0.000016092 0.001279906 ------------------------------------------------------------------- Cartesian Forces: Max 0.012198805 RMS 0.003394996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008404214 RMS 0.001410926 Search for a saddle point. Step number 28 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 16 17 20 21 24 25 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07330 0.00122 0.00290 0.00648 0.00920 Eigenvalues --- 0.01072 0.01216 0.01285 0.01630 0.02015 Eigenvalues --- 0.02182 0.02400 0.02493 0.02580 0.02954 Eigenvalues --- 0.03262 0.03279 0.03641 0.04019 0.04313 Eigenvalues --- 0.04471 0.04600 0.04694 0.05134 0.05506 Eigenvalues --- 0.07062 0.07402 0.07838 0.08222 0.08420 Eigenvalues --- 0.09360 0.09859 0.10608 0.11291 0.12457 Eigenvalues --- 0.13812 0.14658 0.15185 0.16870 0.25880 Eigenvalues --- 0.26525 0.27278 0.29143 0.31124 0.32052 Eigenvalues --- 0.32287 0.33375 0.34345 0.35989 0.36649 Eigenvalues --- 0.36751 0.38523 0.38978 0.39625 0.40271 Eigenvalues --- 0.40457 0.40946 0.44480 0.47177 0.60201 Eigenvalues --- 0.78680 1.06684 1.08261 Eigenvectors required to have negative eigenvalues: R8 R5 R16 D80 D15 1 -0.50657 -0.50057 0.18212 -0.16066 -0.15464 D79 D11 D71 R23 D65 1 -0.15188 0.15067 0.14731 -0.14438 0.14360 RFO step: Lambda0=3.646184601D-05 Lambda=-2.10970750D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04171187 RMS(Int)= 0.00079278 Iteration 2 RMS(Cart)= 0.00097576 RMS(Int)= 0.00033324 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00033324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80676 -0.00080 0.00000 0.00467 0.00458 2.81134 R2 2.67982 -0.00535 0.00000 -0.01442 -0.01448 2.66534 R3 2.30347 0.00211 0.00000 0.00307 0.00307 2.30654 R4 2.66963 -0.00454 0.00000 -0.00453 -0.00456 2.66507 R5 4.14664 0.00078 0.00000 -0.02902 -0.02900 4.11765 R6 2.06343 0.00058 0.00000 0.00111 0.00111 2.06454 R7 2.81954 -0.00218 0.00000 -0.00885 -0.00876 2.81078 R8 4.07770 0.00038 0.00000 0.01147 0.01143 4.08912 R9 2.06441 -0.00040 0.00000 0.00060 0.00060 2.06502 R10 2.66283 -0.00204 0.00000 0.00025 0.00030 2.66313 R11 2.30599 0.00149 0.00000 0.00063 0.00063 2.30662 R12 2.79200 0.00840 0.00000 0.02703 0.02701 2.81901 R13 2.89616 -0.00727 0.00000 -0.02022 -0.02013 2.87603 R14 2.13235 -0.00057 0.00000 -0.00443 -0.00443 2.12792 R15 2.12360 0.00009 0.00000 0.00022 0.00022 2.12382 R16 2.64943 -0.00783 0.00000 -0.01415 -0.01413 2.63530 R17 2.08496 -0.00009 0.00000 -0.00173 -0.00173 2.08322 R18 2.80410 0.00204 0.00000 0.01115 0.01124 2.81534 R19 2.63309 -0.00093 0.00000 -0.00001 -0.00008 2.63301 R20 2.08220 0.00041 0.00000 0.00043 0.00043 2.08264 R21 2.12868 -0.00021 0.00000 -0.00058 -0.00058 2.12811 R22 2.12355 -0.00018 0.00000 0.00016 0.00016 2.12371 R23 2.64663 -0.00286 0.00000 -0.00744 -0.00749 2.63914 R24 2.07590 0.00026 0.00000 0.00192 0.00192 2.07782 R25 2.07758 -0.00027 0.00000 0.00027 0.00027 2.07785 A1 1.90224 -0.00041 0.00000 0.00056 0.00044 1.90267 A2 2.35788 0.00042 0.00000 -0.00261 -0.00260 2.35528 A3 2.02268 0.00000 0.00000 0.00245 0.00246 2.02514 A4 1.87420 -0.00046 0.00000 -0.00744 -0.00736 1.86684 A5 1.81343 -0.00100 0.00000 -0.04913 -0.04872 1.76470 A6 2.08939 0.00066 0.00000 0.00727 0.00772 2.09711 A7 1.86627 0.00009 0.00000 0.00743 0.00569 1.87196 A8 2.20631 -0.00029 0.00000 -0.00350 -0.00399 2.20232 A9 1.50232 0.00103 0.00000 0.04361 0.04435 1.54668 A10 1.85981 0.00110 0.00000 0.00864 0.00861 1.86842 A11 1.87484 0.00005 0.00000 0.00450 0.00286 1.87770 A12 2.18597 -0.00015 0.00000 0.00751 0.00754 2.19351 A13 1.68375 0.00020 0.00000 0.03351 0.03400 1.71775 A14 2.12066 -0.00073 0.00000 -0.01695 -0.01683 2.10384 A15 1.61452 -0.00066 0.00000 -0.03245 -0.03182 1.58270 A16 1.91014 -0.00168 0.00000 -0.00739 -0.00758 1.90255 A17 2.34709 0.00062 0.00000 0.00727 0.00680 2.35388 A18 2.02478 0.00110 0.00000 0.00243 0.00196 2.02675 A19 1.87836 0.00145 0.00000 0.00569 0.00577 1.88413 A20 1.98670 -0.00027 0.00000 -0.00134 -0.00159 1.98511 A21 1.87139 0.00014 0.00000 -0.00198 -0.00193 1.86947 A22 1.93884 -0.00041 0.00000 -0.01698 -0.01690 1.92194 A23 1.89474 0.00012 0.00000 0.00689 0.00717 1.90191 A24 1.91989 0.00004 0.00000 0.00150 0.00124 1.92113 A25 1.84568 0.00046 0.00000 0.01365 0.01358 1.85926 A26 1.77784 -0.00098 0.00000 -0.02347 -0.02389 1.75395 A27 1.58916 0.00115 0.00000 0.02035 0.02006 1.60921 A28 1.71787 -0.00058 0.00000 -0.01436 -0.01378 1.70408 A29 2.08918 -0.00015 0.00000 -0.00218 -0.00194 2.08724 A30 2.01184 0.00064 0.00000 0.00755 0.00726 2.01910 A31 2.10475 -0.00036 0.00000 0.00145 0.00142 2.10617 A32 1.70089 0.00080 0.00000 0.02674 0.02633 1.72721 A33 1.63448 -0.00075 0.00000 -0.00726 -0.00735 1.62712 A34 1.70501 0.00003 0.00000 -0.00091 -0.00033 1.70467 A35 2.10228 -0.00053 0.00000 -0.01236 -0.01223 2.09005 A36 2.02974 -0.00046 0.00000 -0.00446 -0.00462 2.02512 A37 2.09020 0.00097 0.00000 0.01008 0.00997 2.10017 A38 1.97542 -0.00025 0.00000 0.00256 0.00248 1.97790 A39 1.90319 -0.00036 0.00000 0.00279 0.00303 1.90622 A40 1.91931 0.00042 0.00000 0.00303 0.00284 1.92215 A41 1.87883 0.00048 0.00000 -0.00417 -0.00413 1.87469 A42 1.93321 -0.00049 0.00000 -0.00890 -0.00889 1.92433 A43 1.84886 0.00023 0.00000 0.00490 0.00485 1.85371 A44 2.05910 0.00029 0.00000 -0.00062 -0.00076 2.05834 A45 2.11929 -0.00160 0.00000 -0.01109 -0.01108 2.10821 A46 2.08992 0.00132 0.00000 0.01447 0.01445 2.10437 A47 2.06051 0.00081 0.00000 0.00599 0.00580 2.06630 A48 2.10062 0.00068 0.00000 0.00758 0.00768 2.10829 A49 2.11014 -0.00152 0.00000 -0.01369 -0.01363 2.09650 D1 -0.00698 0.00010 0.00000 -0.00333 -0.00328 -0.01026 D2 1.96643 -0.00043 0.00000 -0.01988 -0.02048 1.94595 D3 -2.68583 0.00039 0.00000 0.00505 0.00516 -2.68067 D4 3.10223 0.00049 0.00000 0.01353 0.01367 3.11590 D5 -1.20755 -0.00004 0.00000 -0.00302 -0.00353 -1.21108 D6 0.42338 0.00078 0.00000 0.02191 0.02210 0.44548 D7 0.00310 -0.00007 0.00000 0.01342 0.01331 0.01641 D8 -3.11308 -0.00038 0.00000 0.00029 0.00006 -3.11302 D9 0.00774 -0.00009 0.00000 -0.00748 -0.00748 0.00026 D10 1.79680 0.00058 0.00000 0.03484 0.03508 1.83188 D11 -2.63407 -0.00035 0.00000 -0.00076 -0.00105 -2.63513 D12 -1.92967 0.00122 0.00000 0.04844 0.04847 -1.88120 D13 -0.14061 0.00189 0.00000 0.09076 0.09103 -0.04958 D14 1.71171 0.00096 0.00000 0.05516 0.05489 1.76660 D15 2.64666 -0.00009 0.00000 -0.01301 -0.01265 2.63401 D16 -1.84746 0.00058 0.00000 0.02932 0.02991 -1.81755 D17 0.00485 -0.00035 0.00000 -0.00629 -0.00623 -0.00138 D18 -0.77990 0.00069 0.00000 -0.05322 -0.05348 -0.83338 D19 -2.89815 0.00125 0.00000 -0.04334 -0.04361 -2.94175 D20 1.27848 0.00040 0.00000 -0.05208 -0.05231 1.22618 D21 1.19921 -0.00023 0.00000 -0.08013 -0.08029 1.11892 D22 -0.91903 0.00033 0.00000 -0.07025 -0.07041 -0.98945 D23 -3.02559 -0.00052 0.00000 -0.07899 -0.07912 -3.10471 D24 -2.86835 -0.00018 0.00000 -0.06840 -0.06794 -2.93629 D25 1.29659 0.00038 0.00000 -0.05852 -0.05807 1.23853 D26 -0.80996 -0.00047 0.00000 -0.06726 -0.06677 -0.87673 D27 -0.00610 0.00005 0.00000 0.01609 0.01593 0.00983 D28 3.07942 0.00100 0.00000 0.07090 0.07067 -3.13310 D29 -1.93240 -0.00032 0.00000 -0.00276 -0.00203 -1.93444 D30 1.15312 0.00063 0.00000 0.05205 0.05270 1.20582 D31 2.65857 0.00047 0.00000 0.01784 0.01790 2.67647 D32 -0.53909 0.00142 0.00000 0.07266 0.07263 -0.46645 D33 -0.94424 -0.00097 0.00000 -0.08020 -0.08006 -1.02431 D34 1.16201 -0.00097 0.00000 -0.08068 -0.08071 1.08130 D35 -3.00669 -0.00119 0.00000 -0.07706 -0.07724 -3.08393 D36 0.96945 0.00030 0.00000 -0.05736 -0.05695 0.91250 D37 3.07570 0.00030 0.00000 -0.05784 -0.05759 3.01810 D38 -1.09300 0.00008 0.00000 -0.05422 -0.05413 -1.14713 D39 3.10049 -0.00053 0.00000 -0.07567 -0.07561 3.02487 D40 -1.07645 -0.00053 0.00000 -0.07615 -0.07626 -1.15270 D41 1.03804 -0.00075 0.00000 -0.07253 -0.07279 0.96525 D42 0.00175 0.00000 0.00000 -0.01818 -0.01800 -0.01625 D43 -3.09534 -0.00075 0.00000 -0.06194 -0.06145 3.12640 D44 1.13480 0.00049 0.00000 0.00938 0.00876 1.14356 D45 -0.57789 -0.00023 0.00000 0.00008 -0.00002 -0.57791 D46 2.97353 -0.00049 0.00000 -0.01748 -0.01778 2.95575 D47 -3.05258 0.00057 0.00000 0.01583 0.01544 -3.03715 D48 1.51791 -0.00015 0.00000 0.00652 0.00666 1.52457 D49 -1.21385 -0.00042 0.00000 -0.01103 -0.01110 -1.22495 D50 -1.04381 0.00098 0.00000 0.02210 0.02171 -1.02210 D51 -2.75650 0.00026 0.00000 0.01280 0.01293 -2.74357 D52 0.79492 -0.00001 0.00000 -0.00476 -0.00482 0.79010 D53 0.01329 -0.00019 0.00000 -0.00543 -0.00548 0.00782 D54 2.10394 0.00001 0.00000 -0.00713 -0.00700 2.09693 D55 -2.15909 0.00032 0.00000 0.00204 0.00218 -2.15690 D56 -2.06930 -0.00027 0.00000 -0.00687 -0.00702 -2.07632 D57 0.02134 -0.00007 0.00000 -0.00857 -0.00854 0.01280 D58 2.04151 0.00023 0.00000 0.00060 0.00064 2.04215 D59 2.20200 -0.00091 0.00000 -0.02786 -0.02809 2.17391 D60 -1.99054 -0.00071 0.00000 -0.02956 -0.02961 -2.02016 D61 0.02962 -0.00040 0.00000 -0.02039 -0.02043 0.00919 D62 -1.21698 0.00023 0.00000 0.00782 0.00861 -1.20837 D63 1.73960 0.00048 0.00000 0.02645 0.02688 1.76648 D64 0.60359 -0.00026 0.00000 -0.00776 -0.00761 0.59598 D65 -2.72302 0.00000 0.00000 0.01087 0.01067 -2.71236 D66 -2.96990 0.00026 0.00000 0.01211 0.01237 -2.95753 D67 -0.01332 0.00051 0.00000 0.03074 0.03064 0.01732 D68 -1.16815 0.00006 0.00000 0.00729 0.00799 -1.16017 D69 3.01050 0.00034 0.00000 0.00505 0.00548 3.01598 D70 0.99665 0.00006 0.00000 0.00632 0.00672 1.00336 D71 0.55460 -0.00045 0.00000 0.01240 0.01246 0.56705 D72 -1.54994 -0.00017 0.00000 0.01017 0.00995 -1.53999 D73 2.71939 -0.00046 0.00000 0.01143 0.01119 2.73058 D74 -2.95582 -0.00028 0.00000 -0.00490 -0.00456 -2.96037 D75 1.22283 -0.00001 0.00000 -0.00713 -0.00706 1.21577 D76 -0.79102 -0.00029 0.00000 -0.00587 -0.00583 -0.79685 D77 1.18171 -0.00018 0.00000 0.00244 0.00173 1.18345 D78 -1.79609 0.00017 0.00000 0.00460 0.00415 -1.79193 D79 -0.57849 -0.00057 0.00000 -0.02232 -0.02242 -0.60091 D80 2.72689 -0.00022 0.00000 -0.02016 -0.02000 2.70689 D81 2.94460 -0.00043 0.00000 -0.00116 -0.00135 2.94325 D82 -0.03320 -0.00008 0.00000 0.00100 0.00107 -0.03213 D83 -0.01423 0.00011 0.00000 0.01855 0.01864 0.00441 D84 2.96264 -0.00002 0.00000 0.01848 0.01832 2.98095 D85 -2.97403 0.00018 0.00000 0.00302 0.00321 -2.97082 D86 0.00284 0.00005 0.00000 0.00295 0.00288 0.00572 Item Value Threshold Converged? Maximum Force 0.008404 0.000450 NO RMS Force 0.001411 0.000300 NO Maximum Displacement 0.129550 0.001800 NO RMS Displacement 0.041799 0.001200 NO Predicted change in Energy=-1.183232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058002 1.278733 -1.120329 2 6 0 0.976241 0.175576 -0.729007 3 6 0 1.011926 0.150448 0.680611 4 6 0 0.116043 1.237115 1.159056 5 8 0 -0.451924 1.887507 0.045307 6 8 0 -0.214236 1.660934 2.255042 7 8 0 -0.317398 1.753061 -2.180460 8 6 0 -1.487234 -1.204315 0.728872 9 6 0 -0.166492 -1.542585 1.334300 10 6 0 -0.160078 -1.566703 -1.377949 11 6 0 -1.483478 -1.211693 -0.793035 12 1 0 -2.226278 -1.970082 1.096836 13 1 0 -1.842966 -0.208253 1.108895 14 1 0 -2.229417 -1.970455 -1.161900 15 1 0 -1.827999 -0.216579 -1.185496 16 6 0 0.675870 -2.446838 0.688157 17 6 0 0.674914 -2.458787 -0.708364 18 1 0 -0.054981 -1.414551 -2.464407 19 1 0 -0.080362 -1.370662 2.419795 20 1 0 1.427721 -3.044232 -1.255674 21 1 0 1.429259 -3.015804 1.251768 22 1 0 1.781349 -0.132482 -1.400178 23 1 0 1.854489 -0.183719 1.290975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487700 0.000000 3 C 2.329460 1.410294 0.000000 4 C 2.280503 2.330577 1.487401 0.000000 5 O 1.410438 2.360069 2.358780 1.409267 0.000000 6 O 3.407831 3.539501 2.502773 1.220610 2.234001 7 O 1.220570 2.503732 3.538531 3.406822 2.233878 8 C 3.460177 3.177770 2.843152 2.952311 3.331440 9 C 3.746389 2.918073 2.163871 2.799512 3.675391 10 C 2.865385 2.178964 2.925726 3.791311 3.747318 11 C 2.947117 2.824683 3.202203 3.516503 3.372233 12 H 4.548467 4.265405 3.893052 3.971958 4.374361 13 H 3.285459 3.387202 2.909037 2.435020 2.731012 14 H 3.973818 3.881892 4.289450 4.601796 4.415959 15 H 2.407739 2.868089 3.417930 3.374827 2.799221 16 C 4.187154 2.995936 2.618947 3.755884 4.524569 17 C 3.810426 2.651620 2.975052 4.178431 4.552807 18 H 3.012157 2.569734 3.671329 4.493336 4.166511 19 H 4.423902 3.663634 2.555705 2.903195 4.048693 20 H 4.536791 3.293688 3.758732 5.087373 5.435777 21 H 5.094137 3.783332 3.244308 4.452017 5.388585 22 H 2.244943 1.092506 2.236459 3.346449 3.340253 23 H 3.343728 2.231757 1.092760 2.249081 3.340839 6 7 8 9 10 6 O 0.000000 7 O 4.437657 0.000000 8 C 3.487029 4.310314 0.000000 9 C 3.333553 4.820538 1.491754 0.000000 10 C 4.859958 3.419007 2.516220 2.712363 0.000000 11 C 4.376498 3.474832 1.521930 2.523786 1.489813 12 H 4.309760 5.314723 1.126047 2.117041 3.249070 13 H 2.731350 4.122374 1.123878 2.154487 3.295738 14 H 5.378051 4.307882 2.170904 3.266458 2.119399 15 H 4.238701 2.674201 2.180951 3.296706 2.154491 16 C 4.485667 5.182152 2.494903 1.394542 2.396297 17 C 5.152132 4.570712 2.883441 2.391624 1.393330 18 H 5.635350 3.191121 3.506078 3.802499 1.102084 19 H 3.039020 5.565624 2.205942 1.102395 3.803635 20 H 6.095879 5.187937 3.977522 3.391817 2.172360 21 H 5.057619 6.129688 3.472872 2.173386 3.397248 22 H 4.534240 2.927260 4.045407 3.641407 2.413840 23 H 2.934585 4.529798 3.539024 2.435725 3.618602 11 12 13 14 15 11 C 0.000000 12 H 2.167607 0.000000 13 H 2.180244 1.803084 0.000000 14 H 1.126146 2.258739 2.900209 0.000000 15 H 1.123820 2.905587 2.294455 1.799381 0.000000 16 C 2.895220 2.969306 3.396000 3.477117 3.841093 17 C 2.494207 3.451738 3.834977 2.979816 3.394072 18 H 2.207995 4.207802 4.173791 2.594942 2.492859 19 H 3.509456 2.591231 2.485241 4.219802 4.169444 20 H 3.470924 4.476585 4.932682 3.812669 4.312802 21 H 3.989997 3.805324 4.313955 4.506047 4.938182 22 H 3.491764 5.066846 4.408724 4.418276 3.616705 23 H 4.067168 4.458861 3.702016 5.087957 4.437872 16 17 18 19 20 16 C 0.000000 17 C 1.396573 0.000000 18 H 3.396825 2.169530 0.000000 19 H 2.174537 3.397033 4.884465 0.000000 20 H 2.168095 1.099551 2.513027 4.310942 0.000000 21 H 1.099534 2.172884 4.310097 2.519867 2.507604 22 H 3.307487 2.667302 2.479595 4.426201 2.936703 23 H 2.621877 3.250336 4.389068 2.535097 3.853581 21 22 23 21 H 0.000000 22 H 3.933234 0.000000 23 H 2.864099 2.692635 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 -1.426670 -1.139703 -0.240631 2 6 0 -0.293228 -0.702268 -1.099240 3 6 0 -0.293552 0.708016 -1.094071 4 6 0 -1.426197 1.140786 -0.232568 5 8 0 -2.078696 -0.000408 0.275322 6 8 0 -1.884515 2.218985 0.109957 7 8 0 -1.896152 -2.218581 0.084020 8 6 0 0.952787 0.708077 1.461345 9 6 0 1.335156 1.357471 0.173941 10 6 0 1.411354 -1.352587 0.092133 11 6 0 0.989401 -0.812707 1.415019 12 1 0 1.679335 1.068114 2.242679 13 1 0 -0.064552 1.059753 1.784529 14 1 0 1.722741 -1.189396 2.182171 15 1 0 -0.011752 -1.232725 1.705278 16 6 0 2.286518 0.752286 -0.646674 17 6 0 2.325102 -0.643239 -0.684565 18 1 0 1.284589 -2.438092 -0.049981 19 1 0 1.146329 2.441756 0.111132 20 1 0 2.952313 -1.157946 -1.426653 21 1 0 2.876061 1.347578 -1.358743 22 1 0 0.061483 -1.344213 -1.908967 23 1 0 0.064337 1.348416 -1.903965 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201399 0.8792127 0.6742565 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4265110058 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.009882 0.000094 0.002055 Ang= 1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503085614519E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9989 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 0.000086192 0.000506732 0.000296864 2 6 0.000549001 -0.000643186 -0.000084821 3 6 0.000380995 0.000187855 -0.000619264 4 6 -0.000680727 0.000491665 -0.000016172 5 8 -0.000213035 0.000052759 -0.000264951 6 8 0.000123944 0.000001538 -0.000056701 7 8 -0.000196419 -0.000398800 0.000185824 8 6 0.000799973 -0.000290200 0.000626190 9 6 -0.000789990 0.000030807 -0.000400388 10 6 -0.000726875 0.000528008 0.000188777 11 6 0.000736649 -0.000064845 -0.000003934 12 1 -0.000209260 0.000213033 0.000300286 13 1 0.000010329 0.000019263 -0.000103717 14 1 0.000070117 -0.000075206 0.000082556 15 1 -0.000096994 0.000057066 0.000040769 16 6 -0.001015305 0.000156427 0.000239000 17 6 0.001157786 -0.000764660 -0.000392350 18 1 -0.000223459 0.000131534 0.000004023 19 1 0.000233576 -0.000018925 -0.000102427 20 1 0.000144533 0.000203772 -0.000303316 21 1 -0.000042389 -0.000012047 -0.000201039 22 1 0.000247183 -0.000095475 0.000262358 23 1 -0.000345824 -0.000217113 0.000322431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001157786 RMS 0.000383676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001029529 RMS 0.000187870 Search for a saddle point. Step number 29 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 10 11 13 16 18 19 20 21 22 23 24 25 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07336 0.00149 0.00334 0.00658 0.00918 Eigenvalues --- 0.01002 0.01217 0.01287 0.01670 0.02014 Eigenvalues --- 0.02200 0.02400 0.02486 0.02597 0.02964 Eigenvalues --- 0.03245 0.03288 0.03641 0.04044 0.04304 Eigenvalues --- 0.04478 0.04594 0.04689 0.05146 0.05517 Eigenvalues --- 0.07098 0.07410 0.07932 0.08245 0.08468 Eigenvalues --- 0.09355 0.09884 0.10715 0.11320 0.12466 Eigenvalues --- 0.13831 0.14742 0.15274 0.16988 0.25879 Eigenvalues --- 0.26521 0.27321 0.29118 0.31159 0.32052 Eigenvalues --- 0.32288 0.33414 0.34406 0.36004 0.36675 Eigenvalues --- 0.36785 0.38567 0.38988 0.39734 0.40322 Eigenvalues --- 0.40500 0.41000 0.44505 0.47245 0.60182 Eigenvalues --- 0.78694 1.06697 1.08273 Eigenvectors required to have negative eigenvalues: R8 R5 R16 D80 D79 1 0.50683 0.50457 -0.18334 0.16087 0.15154 D11 D71 D15 R23 D65 1 -0.15069 -0.14987 0.14839 0.14342 -0.14222 RFO step: Lambda0=2.548538347D-07 Lambda=-3.78026979D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04535531 RMS(Int)= 0.00073233 Iteration 2 RMS(Cart)= 0.00095237 RMS(Int)= 0.00029540 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00029540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81134 0.00022 0.00000 0.00296 0.00297 2.81432 R2 2.66534 -0.00022 0.00000 -0.00039 -0.00037 2.66498 R3 2.30654 -0.00026 0.00000 -0.00047 -0.00047 2.30608 R4 2.66507 -0.00037 0.00000 -0.00103 -0.00108 2.66399 R5 4.11765 -0.00019 0.00000 -0.02514 -0.02515 4.09250 R6 2.06454 0.00005 0.00000 0.00016 0.00016 2.06469 R7 2.81078 0.00075 0.00000 0.00555 0.00553 2.81631 R8 4.08912 0.00004 0.00000 0.01715 0.01713 4.10625 R9 2.06502 -0.00002 0.00000 -0.00062 -0.00062 2.06439 R10 2.66313 -0.00002 0.00000 0.00096 0.00096 2.66409 R11 2.30662 -0.00008 0.00000 -0.00056 -0.00056 2.30606 R12 2.81901 -0.00103 0.00000 -0.01118 -0.01116 2.80785 R13 2.87603 0.00007 0.00000 0.00385 0.00390 2.87993 R14 2.12792 0.00009 0.00000 0.00105 0.00105 2.12897 R15 2.12382 -0.00002 0.00000 0.00008 0.00008 2.12391 R16 2.63530 0.00004 0.00000 0.00028 0.00026 2.63556 R17 2.08322 -0.00009 0.00000 -0.00040 -0.00040 2.08283 R18 2.81534 -0.00040 0.00000 -0.00244 -0.00242 2.81292 R19 2.63301 0.00034 0.00000 0.00525 0.00526 2.63827 R20 2.08264 -0.00001 0.00000 0.00080 0.00080 2.08344 R21 2.12811 -0.00002 0.00000 -0.00018 -0.00018 2.12792 R22 2.12371 0.00007 0.00000 0.00068 0.00068 2.12440 R23 2.63914 0.00034 0.00000 0.00216 0.00215 2.64129 R24 2.07782 -0.00013 0.00000 -0.00057 -0.00057 2.07725 R25 2.07785 0.00014 0.00000 -0.00006 -0.00006 2.07779 A1 1.90267 0.00039 0.00000 0.00333 0.00330 1.90597 A2 2.35528 -0.00026 0.00000 -0.00450 -0.00454 2.35074 A3 2.02514 -0.00012 0.00000 0.00137 0.00133 2.02647 A4 1.86684 -0.00014 0.00000 -0.00086 -0.00088 1.86596 A5 1.76470 -0.00017 0.00000 -0.04286 -0.04232 1.72239 A6 2.09711 0.00013 0.00000 0.00919 0.00939 2.10649 A7 1.87196 0.00004 0.00000 0.00239 0.00093 1.87288 A8 2.20232 0.00006 0.00000 -0.00524 -0.00534 2.19698 A9 1.54668 0.00005 0.00000 0.02948 0.03011 1.57679 A10 1.86842 -0.00004 0.00000 -0.00145 -0.00140 1.86703 A11 1.87770 0.00004 0.00000 -0.00004 -0.00137 1.87633 A12 2.19351 0.00006 0.00000 0.00737 0.00724 2.20075 A13 1.71775 -0.00007 0.00000 0.03392 0.03440 1.75216 A14 2.10384 0.00005 0.00000 -0.00270 -0.00254 2.10129 A15 1.58270 -0.00009 0.00000 -0.03477 -0.03418 1.54852 A16 1.90255 0.00004 0.00000 0.00216 0.00210 1.90465 A17 2.35388 -0.00007 0.00000 -0.00136 -0.00134 2.35254 A18 2.02675 0.00003 0.00000 -0.00079 -0.00077 2.02598 A19 1.88413 -0.00025 0.00000 -0.00333 -0.00331 1.88081 A20 1.98511 -0.00012 0.00000 -0.00819 -0.00834 1.97677 A21 1.86947 0.00002 0.00000 0.00548 0.00554 1.87500 A22 1.92194 0.00008 0.00000 0.00664 0.00668 1.92862 A23 1.90191 0.00019 0.00000 0.00474 0.00498 1.90689 A24 1.92113 -0.00006 0.00000 -0.00142 -0.00154 1.91959 A25 1.85926 -0.00011 0.00000 -0.00708 -0.00711 1.85214 A26 1.75395 -0.00008 0.00000 -0.01450 -0.01492 1.73904 A27 1.60921 0.00005 0.00000 0.01727 0.01701 1.62622 A28 1.70408 -0.00003 0.00000 -0.00070 -0.00013 1.70395 A29 2.08724 0.00009 0.00000 0.00008 0.00029 2.08753 A30 2.01910 -0.00008 0.00000 0.00355 0.00348 2.02258 A31 2.10617 0.00001 0.00000 -0.00479 -0.00487 2.10130 A32 1.72721 -0.00018 0.00000 0.02391 0.02353 1.75074 A33 1.62712 0.00015 0.00000 -0.01237 -0.01268 1.61445 A34 1.70467 -0.00001 0.00000 -0.00013 0.00043 1.70510 A35 2.09005 0.00005 0.00000 0.00029 0.00050 2.09055 A36 2.02512 0.00005 0.00000 -0.00567 -0.00579 2.01933 A37 2.10017 -0.00009 0.00000 0.00121 0.00112 2.10129 A38 1.97790 0.00026 0.00000 0.00626 0.00612 1.98402 A39 1.90622 -0.00007 0.00000 -0.00311 -0.00288 1.90334 A40 1.92215 -0.00016 0.00000 -0.00491 -0.00505 1.91709 A41 1.87469 -0.00007 0.00000 -0.00041 -0.00038 1.87432 A42 1.92433 -0.00003 0.00000 -0.00063 -0.00056 1.92377 A43 1.85371 0.00007 0.00000 0.00269 0.00266 1.85637 A44 2.05834 0.00032 0.00000 0.00717 0.00701 2.06535 A45 2.10821 0.00000 0.00000 0.00276 0.00283 2.11104 A46 2.10437 -0.00034 0.00000 -0.01122 -0.01121 2.09316 A47 2.06630 -0.00061 0.00000 -0.01207 -0.01218 2.05413 A48 2.10829 0.00000 0.00000 -0.00406 -0.00400 2.10429 A49 2.09650 0.00061 0.00000 0.01608 0.01608 2.11259 D1 -0.01026 0.00006 0.00000 -0.00284 -0.00272 -0.01297 D2 1.94595 -0.00002 0.00000 -0.01802 -0.01877 1.92718 D3 -2.68067 -0.00004 0.00000 -0.00660 -0.00665 -2.68733 D4 3.11590 0.00024 0.00000 0.01506 0.01531 3.13121 D5 -1.21108 0.00016 0.00000 -0.00012 -0.00075 -1.21183 D6 0.44548 0.00015 0.00000 0.01130 0.01137 0.45686 D7 0.01641 0.00000 0.00000 0.00733 0.00710 0.02352 D8 -3.11302 -0.00015 0.00000 -0.00671 -0.00710 -3.12012 D9 0.00026 -0.00008 0.00000 -0.00258 -0.00257 -0.00231 D10 1.83188 -0.00017 0.00000 0.03491 0.03502 1.86690 D11 -2.63513 -0.00023 0.00000 -0.00767 -0.00793 -2.64306 D12 -1.88120 0.00016 0.00000 0.04513 0.04500 -1.83620 D13 -0.04958 0.00007 0.00000 0.08263 0.08259 0.03301 D14 1.76660 0.00001 0.00000 0.04004 0.03963 1.80623 D15 2.63401 0.00004 0.00000 0.00663 0.00688 2.64088 D16 -1.81755 -0.00005 0.00000 0.04412 0.04447 -1.77309 D17 -0.00138 -0.00011 0.00000 0.00154 0.00151 0.00013 D18 -0.83338 -0.00008 0.00000 -0.06080 -0.06103 -0.89441 D19 -2.94175 -0.00014 0.00000 -0.06223 -0.06242 -3.00417 D20 1.22618 -0.00008 0.00000 -0.06108 -0.06124 1.16494 D21 1.11892 -0.00029 0.00000 -0.07867 -0.07873 1.04019 D22 -0.98945 -0.00035 0.00000 -0.08010 -0.08012 -1.06956 D23 -3.10471 -0.00029 0.00000 -0.07894 -0.07894 3.09954 D24 -2.93629 -0.00020 0.00000 -0.07274 -0.07260 -3.00889 D25 1.23853 -0.00026 0.00000 -0.07418 -0.07398 1.16454 D26 -0.87673 -0.00020 0.00000 -0.07302 -0.07280 -0.94953 D27 0.00983 0.00008 0.00000 0.00720 0.00706 0.01689 D28 -3.13310 0.00001 0.00000 0.01322 0.01294 -3.12016 D29 -1.93444 0.00008 0.00000 -0.00550 -0.00464 -1.93908 D30 1.20582 0.00001 0.00000 0.00052 0.00124 1.20706 D31 2.67647 0.00023 0.00000 0.01546 0.01544 2.69191 D32 -0.46645 0.00015 0.00000 0.02148 0.02132 -0.44513 D33 -1.02431 -0.00023 0.00000 -0.07815 -0.07806 -1.10236 D34 1.08130 -0.00014 0.00000 -0.07620 -0.07616 1.00514 D35 -3.08393 -0.00012 0.00000 -0.07804 -0.07798 3.12127 D36 0.91250 -0.00029 0.00000 -0.06630 -0.06609 0.84641 D37 3.01810 -0.00020 0.00000 -0.06434 -0.06420 2.95391 D38 -1.14713 -0.00019 0.00000 -0.06618 -0.06602 -1.21314 D39 3.02487 -0.00026 0.00000 -0.07180 -0.07198 2.95290 D40 -1.15270 -0.00017 0.00000 -0.06985 -0.07008 -1.22278 D41 0.96525 -0.00016 0.00000 -0.07169 -0.07190 0.89335 D42 -0.01625 -0.00004 0.00000 -0.00893 -0.00869 -0.02494 D43 3.12640 0.00001 0.00000 -0.01368 -0.01334 3.11306 D44 1.14356 0.00001 0.00000 0.00394 0.00333 1.14688 D45 -0.57791 -0.00002 0.00000 -0.00777 -0.00784 -0.58576 D46 2.95575 -0.00009 0.00000 -0.00362 -0.00384 2.95191 D47 -3.03715 0.00019 0.00000 0.00863 0.00823 -3.02891 D48 1.52457 0.00015 0.00000 -0.00308 -0.00294 1.52163 D49 -1.22495 0.00009 0.00000 0.00107 0.00107 -1.22388 D50 -1.02210 0.00011 0.00000 0.00671 0.00635 -1.01575 D51 -2.74357 0.00007 0.00000 -0.00500 -0.00482 -2.74839 D52 0.79010 0.00001 0.00000 -0.00085 -0.00081 0.78928 D53 0.00782 0.00000 0.00000 -0.00019 -0.00018 0.00763 D54 2.09693 0.00002 0.00000 0.00118 0.00129 2.09822 D55 -2.15690 -0.00003 0.00000 -0.00018 -0.00003 -2.15694 D56 -2.07632 -0.00008 0.00000 -0.00518 -0.00529 -2.08160 D57 0.01280 -0.00006 0.00000 -0.00382 -0.00382 0.00898 D58 2.04215 -0.00011 0.00000 -0.00518 -0.00514 2.03701 D59 2.17391 -0.00002 0.00000 0.00140 0.00128 2.17519 D60 -2.02016 0.00000 0.00000 0.00277 0.00275 -2.01741 D61 0.00919 -0.00005 0.00000 0.00141 0.00143 0.01062 D62 -1.20837 0.00019 0.00000 0.02333 0.02408 -1.18429 D63 1.76648 0.00003 0.00000 0.01355 0.01398 1.78046 D64 0.59598 0.00015 0.00000 0.01672 0.01687 0.61285 D65 -2.71236 -0.00001 0.00000 0.00694 0.00677 -2.70558 D66 -2.95753 0.00020 0.00000 0.01432 0.01465 -2.94288 D67 0.01732 0.00004 0.00000 0.00454 0.00455 0.02187 D68 -1.16017 0.00000 0.00000 0.00506 0.00565 -1.15451 D69 3.01598 -0.00002 0.00000 0.00535 0.00573 3.02170 D70 1.00336 -0.00005 0.00000 0.00272 0.00308 1.00644 D71 0.56705 0.00008 0.00000 0.00498 0.00506 0.57211 D72 -1.53999 0.00006 0.00000 0.00528 0.00513 -1.53486 D73 2.73058 0.00004 0.00000 0.00265 0.00248 2.73306 D74 -2.96037 0.00010 0.00000 -0.00610 -0.00584 -2.96622 D75 1.21577 0.00008 0.00000 -0.00580 -0.00577 1.21000 D76 -0.79685 0.00005 0.00000 -0.00843 -0.00842 -0.80527 D77 1.18345 0.00007 0.00000 0.02505 0.02431 1.20776 D78 -1.79193 0.00004 0.00000 0.02387 0.02342 -1.76851 D79 -0.60091 0.00018 0.00000 0.00450 0.00436 -0.59655 D80 2.70689 0.00015 0.00000 0.00332 0.00347 2.71036 D81 2.94325 0.00014 0.00000 0.01759 0.01732 2.96057 D82 -0.03213 0.00010 0.00000 0.01641 0.01643 -0.01570 D83 0.00441 -0.00012 0.00000 -0.01143 -0.01138 -0.00697 D84 2.98095 -0.00014 0.00000 -0.01222 -0.01248 2.96847 D85 -2.97082 0.00001 0.00000 -0.00307 -0.00277 -2.97359 D86 0.00572 -0.00002 0.00000 -0.00386 -0.00387 0.00185 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.146010 0.001800 NO RMS Displacement 0.045387 0.001200 NO Predicted change in Energy=-2.115937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.099351 1.255488 -1.157360 2 6 0 1.007017 0.162174 -0.711555 3 6 0 0.988843 0.163251 0.698048 4 6 0 0.072163 1.259757 1.120479 5 8 0 -0.461341 1.883265 -0.025851 6 8 0 -0.291501 1.710433 2.194632 7 8 0 -0.244312 1.696936 -2.241892 8 6 0 -1.478737 -1.221387 0.765029 9 6 0 -0.153252 -1.570906 1.338334 10 6 0 -0.172270 -1.530761 -1.369825 11 6 0 -1.486962 -1.193390 -0.758685 12 1 0 -2.216613 -1.992187 1.126475 13 1 0 -1.834725 -0.234945 1.169264 14 1 0 -2.236213 -1.944497 -1.136105 15 1 0 -1.836904 -0.188001 -1.119959 16 6 0 0.676496 -2.464222 0.661107 17 6 0 0.672957 -2.443754 -0.736447 18 1 0 -0.090273 -1.354739 -2.455099 19 1 0 -0.045280 -1.424020 2.425338 20 1 0 1.419418 -3.008173 -1.313656 21 1 0 1.435257 -3.050010 1.199108 22 1 0 1.838453 -0.163892 -1.340955 23 1 0 1.801396 -0.160785 1.352389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489274 0.000000 3 C 2.329532 1.409721 0.000000 4 C 2.278005 2.331307 1.490327 0.000000 5 O 1.410245 2.363984 2.363369 1.409773 0.000000 6 O 3.405230 3.539659 2.504559 1.220314 2.233666 7 O 1.220323 2.502648 3.537811 3.405410 2.234425 8 C 3.510107 3.205232 2.830311 2.947493 3.361465 9 C 3.778995 2.924352 2.172935 2.847969 3.726555 10 C 2.807509 2.165656 2.914440 3.748114 3.680408 11 C 2.944883 2.838962 3.176815 3.461222 3.324868 12 H 4.596410 4.290852 3.886439 3.976641 4.407716 13 H 3.372717 3.430842 2.890180 2.423373 2.793080 14 H 3.961719 3.890609 4.267049 4.548408 4.362865 15 H 2.415398 2.894357 3.378369 3.280260 2.716503 16 C 4.180450 2.981845 2.646231 3.800561 4.546122 17 C 3.767039 2.627370 2.992330 4.186302 4.529312 18 H 2.921194 2.558322 3.662120 4.432464 4.064924 19 H 4.476205 3.669256 2.563663 2.986488 4.137580 20 H 4.466074 3.253260 3.780249 5.094638 5.396467 21 H 5.086737 3.761933 3.282589 4.520874 5.425385 22 H 2.252293 1.092589 2.233024 3.347420 3.348045 23 H 3.346883 2.234996 1.092430 2.249882 3.346291 6 7 8 9 10 6 O 0.000000 7 O 4.436796 0.000000 8 C 3.471148 4.368293 0.000000 9 C 3.394046 4.848206 1.485851 0.000000 10 C 4.819224 3.344207 2.521938 2.708524 0.000000 11 C 4.310846 3.478227 1.523993 2.513720 1.488532 12 H 4.307716 5.370800 1.126604 2.116559 3.259412 13 H 2.686525 4.230551 1.123922 2.154235 3.299980 14 H 5.313589 4.295401 2.170476 3.255940 2.117938 15 H 4.120539 2.710732 2.179300 3.284862 2.153241 16 C 4.551535 5.156600 2.490074 1.394681 2.390907 17 C 5.174812 4.500340 2.894546 2.397750 1.396113 18 H 5.572771 3.062989 3.509250 3.800109 1.102509 19 H 3.152563 5.618097 2.202836 1.102184 3.798787 20 H 6.123772 5.076186 3.989090 3.401776 2.172412 21 H 5.160870 6.098764 3.467513 2.174970 3.389937 22 H 4.533231 2.934668 4.069056 3.622868 2.431496 23 H 2.931050 4.533751 3.497019 2.410246 3.630791 11 12 13 14 15 11 C 0.000000 12 H 2.173544 0.000000 13 H 2.180949 1.798769 0.000000 14 H 1.126049 2.263167 2.898014 0.000000 15 H 1.124182 2.906154 2.289705 1.801385 0.000000 16 C 2.882946 2.968075 3.396194 3.461785 3.830217 17 C 2.495828 3.467564 3.846952 2.978632 3.396308 18 H 2.203315 4.213707 4.175291 2.587009 2.488894 19 H 3.502804 2.593173 2.488722 4.213663 4.160144 20 H 3.471092 4.495241 4.944202 3.811373 4.312137 21 H 3.977355 3.802686 4.314889 4.489439 4.927089 22 H 3.529489 5.086692 4.449549 4.451452 3.682075 23 H 4.041807 4.421478 3.641485 5.067200 4.398918 16 17 18 19 20 16 C 0.000000 17 C 1.397708 0.000000 18 H 3.395530 2.173071 0.000000 19 H 2.171519 3.398912 4.881136 0.000000 20 H 2.178876 1.099520 2.513147 4.316822 0.000000 21 H 1.099232 2.166799 4.307483 2.517831 2.513161 22 H 3.263421 2.630891 2.525751 4.395605 2.875113 23 H 2.655013 3.293715 4.415983 2.481370 3.919352 21 22 23 21 H 0.000000 22 H 3.865768 0.000000 23 H 2.916363 2.693601 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 -1.428796 -1.137687 -0.233297 2 6 0 -0.294328 -0.711273 -1.098796 3 6 0 -0.289516 0.698432 -1.103599 4 6 0 -1.423448 1.140290 -0.243347 5 8 0 -2.075362 0.005406 0.280591 6 8 0 -1.884653 2.222083 0.082505 7 8 0 -1.890145 -2.214636 0.108066 8 6 0 0.985008 0.800412 1.421445 9 6 0 1.395488 1.350430 0.103591 10 6 0 1.341685 -1.356867 0.164823 11 6 0 0.949441 -0.722835 1.453185 12 1 0 1.724149 1.170839 2.186750 13 1 0 -0.014274 1.214413 1.726798 14 1 0 1.664899 -1.090902 2.240987 15 1 0 -0.072136 -1.074257 1.764100 16 6 0 2.321380 0.656060 -0.674680 17 6 0 2.294141 -0.741153 -0.649338 18 1 0 1.164309 -2.442625 0.092763 19 1 0 1.258680 2.436094 -0.028428 20 1 0 2.888254 -1.332827 -1.360602 21 1 0 2.942678 1.179148 -1.415407 22 1 0 0.065175 -1.355569 -1.904644 23 1 0 0.073220 1.338011 -1.911537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204919 0.8805449 0.6753143 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5456241374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 0.017161 0.000515 0.006486 Ang= 2.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503171134586E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9989 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 0.000142233 -0.000268894 0.000029995 2 6 -0.001532422 0.000818323 0.000241471 3 6 -0.000723453 0.000606133 0.001090135 4 6 0.000636861 -0.001384844 -0.000445217 5 8 0.001469143 -0.001076135 -0.000415848 6 8 -0.000139364 0.000013678 0.000358048 7 8 -0.000119279 0.000333515 -0.000383496 8 6 -0.002161022 0.000670446 -0.002327687 9 6 0.001868341 -0.001133541 0.000818577 10 6 0.001534466 -0.001201605 -0.000691733 11 6 -0.001303281 0.000483365 0.001425582 12 1 0.000149365 0.000006539 -0.000304345 13 1 0.000233364 0.000166429 0.000034326 14 1 0.000036106 0.000011366 -0.000110668 15 1 -0.000067589 -0.000104662 -0.000138470 16 6 0.002157153 -0.000223244 -0.001584502 17 6 -0.002567816 0.001537715 0.000930664 18 1 0.000245414 0.000238232 0.000040602 19 1 0.000188478 0.000020153 0.000132996 20 1 -0.000007948 -0.000132098 0.000903099 21 1 -0.000066673 -0.000005839 0.000705708 22 1 -0.000285164 0.000183309 -0.000245914 23 1 0.000313087 0.000441658 -0.000063323 ------------------------------------------------------------------- Cartesian Forces: Max 0.002567816 RMS 0.000894185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628789 RMS 0.000428251 Search for a saddle point. Step number 30 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 10 11 13 16 18 19 21 22 23 25 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07313 -0.00099 0.00298 0.00610 0.00947 Eigenvalues --- 0.01101 0.01201 0.01300 0.01691 0.02013 Eigenvalues --- 0.02283 0.02362 0.02467 0.02631 0.02970 Eigenvalues --- 0.03239 0.03304 0.03633 0.04045 0.04321 Eigenvalues --- 0.04484 0.04596 0.04649 0.05116 0.05568 Eigenvalues --- 0.07168 0.07352 0.08063 0.08261 0.08638 Eigenvalues --- 0.09335 0.09857 0.10753 0.11319 0.12438 Eigenvalues --- 0.13878 0.14805 0.15591 0.16995 0.25890 Eigenvalues --- 0.26549 0.27389 0.29119 0.31161 0.32053 Eigenvalues --- 0.32311 0.33558 0.34535 0.36017 0.36673 Eigenvalues --- 0.36844 0.38583 0.38990 0.39757 0.40345 Eigenvalues --- 0.40632 0.41050 0.44407 0.47288 0.60167 Eigenvalues --- 0.78678 1.06694 1.08273 Eigenvectors required to have negative eigenvalues: R5 R8 R16 D80 D71 1 -0.50999 -0.50610 0.18327 -0.16095 0.15178 D11 D79 R23 D15 D65 1 0.15026 -0.14747 -0.14526 -0.14435 0.14311 RFO step: Lambda0=1.233005795D-06 Lambda=-1.06868419D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05788012 RMS(Int)= 0.00247522 Iteration 2 RMS(Cart)= 0.00297809 RMS(Int)= 0.00063344 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00063343 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81432 -0.00094 0.00000 -0.01111 -0.01105 2.80327 R2 2.66498 -0.00082 0.00000 -0.00680 -0.00706 2.65792 R3 2.30608 0.00050 0.00000 0.00072 0.00072 2.30680 R4 2.66399 0.00043 0.00000 0.00490 0.00499 2.66898 R5 4.09250 -0.00018 0.00000 -0.04637 -0.04658 4.04592 R6 2.06469 -0.00013 0.00000 0.00276 0.00276 2.06745 R7 2.81631 -0.00198 0.00000 -0.01919 -0.01908 2.79724 R8 4.10625 -0.00030 0.00000 0.05037 0.05046 4.15671 R9 2.06439 0.00006 0.00000 -0.00126 -0.00126 2.06314 R10 2.66409 -0.00012 0.00000 0.00499 0.00477 2.66885 R11 2.30606 0.00036 0.00000 0.00098 0.00098 2.30703 R12 2.80785 0.00263 0.00000 0.02559 0.02524 2.83309 R13 2.87993 -0.00115 0.00000 -0.01138 -0.01146 2.86846 R14 2.12897 -0.00020 0.00000 -0.00364 -0.00364 2.12534 R15 2.12391 0.00008 0.00000 0.00171 0.00171 2.12562 R16 2.63556 -0.00021 0.00000 -0.00688 -0.00702 2.62855 R17 2.08283 0.00015 0.00000 0.00035 0.00035 2.08317 R18 2.81292 0.00099 0.00000 0.01428 0.01450 2.82742 R19 2.63827 -0.00066 0.00000 -0.00586 -0.00542 2.63285 R20 2.08344 0.00002 0.00000 -0.00033 -0.00033 2.08311 R21 2.12792 0.00001 0.00000 0.00138 0.00138 2.12931 R22 2.12440 -0.00003 0.00000 -0.00144 -0.00144 2.12296 R23 2.64129 -0.00112 0.00000 -0.00845 -0.00814 2.63315 R24 2.07725 0.00030 0.00000 0.00231 0.00231 2.07956 R25 2.07779 -0.00041 0.00000 -0.00200 -0.00200 2.07579 A1 1.90597 -0.00098 0.00000 -0.01340 -0.01327 1.89270 A2 2.35074 0.00063 0.00000 0.01301 0.01294 2.36368 A3 2.02647 0.00035 0.00000 0.00040 0.00033 2.02680 A4 1.86596 0.00045 0.00000 0.01090 0.01085 1.87681 A5 1.72239 -0.00010 0.00000 -0.00541 -0.00575 1.71664 A6 2.10649 -0.00027 0.00000 -0.00946 -0.00972 2.09677 A7 1.87288 0.00004 0.00000 0.02759 0.02713 1.90001 A8 2.19698 -0.00021 0.00000 -0.01158 -0.01141 2.18556 A9 1.57679 0.00007 0.00000 -0.00305 -0.00262 1.57416 A10 1.86703 -0.00001 0.00000 -0.00416 -0.00442 1.86260 A11 1.87633 -0.00019 0.00000 -0.02766 -0.02809 1.84824 A12 2.20075 0.00006 0.00000 0.00790 0.00806 2.20881 A13 1.75216 0.00006 0.00000 0.00079 0.00085 1.75301 A14 2.10129 -0.00005 0.00000 0.01047 0.01017 2.11147 A15 1.54852 0.00013 0.00000 -0.00015 0.00003 1.54855 A16 1.90465 -0.00042 0.00000 -0.00378 -0.00358 1.90107 A17 2.35254 0.00012 0.00000 0.00627 0.00615 2.35870 A18 2.02598 0.00030 0.00000 -0.00251 -0.00262 2.02335 A19 1.88081 0.00097 0.00000 0.00997 0.00978 1.89060 A20 1.97677 0.00020 0.00000 0.00457 0.00046 1.97723 A21 1.87500 -0.00001 0.00000 0.00478 0.00627 1.88127 A22 1.92862 -0.00015 0.00000 -0.00798 -0.00697 1.92164 A23 1.90689 -0.00026 0.00000 0.00328 0.00422 1.91111 A24 1.91959 0.00005 0.00000 0.00112 0.00260 1.92219 A25 1.85214 0.00016 0.00000 -0.00627 -0.00689 1.84526 A26 1.73904 -0.00018 0.00000 -0.05165 -0.05172 1.68732 A27 1.62622 0.00011 0.00000 -0.00340 -0.00242 1.62380 A28 1.70395 -0.00008 0.00000 0.02777 0.02744 1.73139 A29 2.08753 -0.00007 0.00000 0.02828 0.02660 2.11413 A30 2.02258 0.00022 0.00000 -0.00536 -0.00418 2.01840 A31 2.10130 -0.00010 0.00000 -0.01214 -0.01200 2.08930 A32 1.75074 0.00020 0.00000 0.01891 0.01834 1.76908 A33 1.61445 -0.00025 0.00000 -0.00018 0.00061 1.61506 A34 1.70510 -0.00009 0.00000 0.00812 0.00811 1.71321 A35 2.09055 -0.00008 0.00000 -0.01273 -0.01382 2.07673 A36 2.01933 -0.00012 0.00000 -0.00803 -0.00740 2.01193 A37 2.10129 0.00027 0.00000 0.01032 0.01034 2.11163 A38 1.98402 -0.00042 0.00000 -0.00441 -0.00792 1.97609 A39 1.90334 0.00009 0.00000 0.00645 0.00732 1.91066 A40 1.91709 0.00031 0.00000 0.00859 0.00955 1.92664 A41 1.87432 0.00011 0.00000 -0.02161 -0.02089 1.85342 A42 1.92377 0.00004 0.00000 0.00907 0.01050 1.93427 A43 1.85637 -0.00012 0.00000 0.00160 0.00108 1.85745 A44 2.06535 -0.00073 0.00000 -0.00600 -0.00714 2.05821 A45 2.11104 -0.00027 0.00000 -0.01785 -0.01751 2.09353 A46 2.09316 0.00104 0.00000 0.02793 0.02845 2.12161 A47 2.05413 0.00127 0.00000 0.01353 0.01303 2.06715 A48 2.10429 0.00021 0.00000 0.02146 0.02174 2.12603 A49 2.11259 -0.00149 0.00000 -0.03352 -0.03330 2.07929 D1 -0.01297 -0.00009 0.00000 -0.00524 -0.00513 -0.01811 D2 1.92718 0.00005 0.00000 0.02561 0.02516 1.95234 D3 -2.68733 0.00001 0.00000 0.01669 0.01660 -2.67072 D4 3.13121 -0.00015 0.00000 -0.01095 -0.01078 3.12043 D5 -1.21183 -0.00001 0.00000 0.01989 0.01952 -1.19230 D6 0.45686 -0.00005 0.00000 0.01097 0.01096 0.46782 D7 0.02352 -0.00007 0.00000 0.01451 0.01436 0.03788 D8 -3.12012 -0.00002 0.00000 0.01906 0.01879 -3.10133 D9 -0.00231 0.00020 0.00000 -0.00563 -0.00566 -0.00797 D10 1.86690 0.00019 0.00000 -0.01802 -0.01791 1.84899 D11 -2.64306 0.00024 0.00000 -0.03686 -0.03694 -2.68000 D12 -1.83620 0.00011 0.00000 -0.01498 -0.01491 -1.85112 D13 0.03301 0.00009 0.00000 -0.02736 -0.02716 0.00585 D14 1.80623 0.00015 0.00000 -0.04621 -0.04619 1.76004 D15 2.64088 0.00009 0.00000 -0.02778 -0.02772 2.61316 D16 -1.77309 0.00007 0.00000 -0.04017 -0.03998 -1.81306 D17 0.00013 0.00012 0.00000 -0.05901 -0.05901 -0.05887 D18 -0.89441 0.00001 0.00000 0.00245 0.00160 -0.89281 D19 -3.00417 0.00012 0.00000 0.01257 0.01269 -2.99148 D20 1.16494 -0.00009 0.00000 0.00103 0.00093 1.16587 D21 1.04019 0.00047 0.00000 0.01994 0.01891 1.05910 D22 -1.06956 0.00059 0.00000 0.03006 0.03000 -1.03956 D23 3.09954 0.00037 0.00000 0.01851 0.01824 3.11779 D24 -3.00889 0.00028 0.00000 0.01317 0.01249 -2.99640 D25 1.16454 0.00040 0.00000 0.02329 0.02358 1.18812 D26 -0.94953 0.00018 0.00000 0.01174 0.01182 -0.93772 D27 0.01689 -0.00026 0.00000 0.01472 0.01457 0.03146 D28 -3.12016 -0.00010 0.00000 0.02274 0.02255 -3.09760 D29 -1.93908 -0.00008 0.00000 0.04600 0.04627 -1.89281 D30 1.20706 0.00008 0.00000 0.05402 0.05425 1.26132 D31 2.69191 -0.00026 0.00000 0.04327 0.04333 2.73525 D32 -0.44513 -0.00010 0.00000 0.05129 0.05132 -0.39381 D33 -1.10236 0.00018 0.00000 0.00481 0.00579 -1.09657 D34 1.00514 0.00011 0.00000 0.02454 0.02469 1.02983 D35 3.12127 0.00002 0.00000 0.01558 0.01610 3.13737 D36 0.84641 0.00013 0.00000 -0.00835 -0.00752 0.83888 D37 2.95391 0.00006 0.00000 0.01138 0.01138 2.96529 D38 -1.21314 -0.00003 0.00000 0.00241 0.00279 -1.21036 D39 2.95290 0.00012 0.00000 0.00236 0.00294 2.95583 D40 -1.22278 0.00004 0.00000 0.02209 0.02184 -1.20095 D41 0.89335 -0.00005 0.00000 0.01313 0.01324 0.90659 D42 -0.02494 0.00018 0.00000 -0.01819 -0.01816 -0.04310 D43 3.11306 0.00006 0.00000 -0.02450 -0.02440 3.08866 D44 1.14688 0.00017 0.00000 0.11052 0.11033 1.25721 D45 -0.58576 0.00016 0.00000 0.13821 0.13876 -0.44699 D46 2.95191 0.00004 0.00000 0.11301 0.11309 3.06500 D47 -3.02891 -0.00004 0.00000 0.12075 0.12026 -2.90866 D48 1.52163 -0.00004 0.00000 0.14844 0.14870 1.67033 D49 -1.22388 -0.00016 0.00000 0.12324 0.12302 -1.10086 D50 -1.01575 0.00007 0.00000 0.11180 0.11191 -0.90383 D51 -2.74839 0.00006 0.00000 0.13949 0.14035 -2.60803 D52 0.78928 -0.00006 0.00000 0.11429 0.11468 0.90396 D53 0.00763 -0.00006 0.00000 -0.15953 -0.15889 -0.15126 D54 2.09822 -0.00012 0.00000 -0.18530 -0.18533 1.91289 D55 -2.15694 -0.00004 0.00000 -0.17486 -0.17428 -2.33122 D56 -2.08160 0.00000 0.00000 -0.17082 -0.17011 -2.25171 D57 0.00898 -0.00007 0.00000 -0.19660 -0.19654 -0.18756 D58 2.03701 0.00002 0.00000 -0.18615 -0.18549 1.85152 D59 2.17519 -0.00007 0.00000 -0.16579 -0.16571 2.00948 D60 -2.01741 -0.00014 0.00000 -0.19156 -0.19214 -2.20955 D61 0.01062 -0.00006 0.00000 -0.18112 -0.18109 -0.17047 D62 -1.18429 -0.00026 0.00000 0.01142 0.01144 -1.17285 D63 1.78046 0.00006 0.00000 0.04052 0.04039 1.82085 D64 0.61285 -0.00042 0.00000 -0.04548 -0.04605 0.56680 D65 -2.70558 -0.00009 0.00000 -0.01639 -0.01710 -2.72269 D66 -2.94288 -0.00022 0.00000 -0.01700 -0.01707 -2.95996 D67 0.02187 0.00011 0.00000 0.01209 0.01187 0.03374 D68 -1.15451 -0.00008 0.00000 0.09150 0.09150 -1.06301 D69 3.02170 0.00000 0.00000 0.10118 0.10139 3.12309 D70 1.00644 0.00005 0.00000 0.10659 0.10638 1.11282 D71 0.57211 -0.00028 0.00000 0.09929 0.09932 0.67143 D72 -1.53486 -0.00021 0.00000 0.10897 0.10920 -1.42565 D73 2.73306 -0.00015 0.00000 0.11438 0.11420 2.84726 D74 -2.96622 -0.00005 0.00000 0.07440 0.07460 -2.89162 D75 1.21000 0.00002 0.00000 0.08408 0.08449 1.29448 D76 -0.80527 0.00008 0.00000 0.08949 0.08948 -0.71579 D77 1.20776 -0.00013 0.00000 0.01293 0.01297 1.22073 D78 -1.76851 0.00008 0.00000 0.00628 0.00582 -1.76269 D79 -0.59655 -0.00020 0.00000 -0.00671 -0.00615 -0.60270 D80 2.71036 0.00002 0.00000 -0.01336 -0.01331 2.69706 D81 2.96057 -0.00035 0.00000 0.02388 0.02449 2.98506 D82 -0.01570 -0.00013 0.00000 0.01723 0.01734 0.00163 D83 -0.00697 0.00019 0.00000 -0.01985 -0.01988 -0.02685 D84 2.96847 0.00015 0.00000 -0.00767 -0.00757 2.96090 D85 -2.97359 0.00000 0.00000 -0.04390 -0.04445 -3.01804 D86 0.00185 -0.00004 0.00000 -0.03171 -0.03214 -0.03029 Item Value Threshold Converged? Maximum Force 0.002629 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.318010 0.001800 NO RMS Displacement 0.057752 0.001200 NO Predicted change in Energy=-5.733367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060393 1.241897 -1.135192 2 6 0 0.984399 0.166001 -0.700205 3 6 0 1.001687 0.165165 0.712052 4 6 0 0.094937 1.250242 1.149663 5 8 0 -0.480564 1.853807 0.009887 6 8 0 -0.236918 1.719037 2.226942 7 8 0 -0.309930 1.688647 -2.209154 8 6 0 -1.467244 -1.160173 0.737752 9 6 0 -0.160416 -1.598020 1.327765 10 6 0 -0.153930 -1.515268 -1.379513 11 6 0 -1.493353 -1.226561 -0.778497 12 1 0 -2.272862 -1.823903 1.156496 13 1 0 -1.718618 -0.119949 1.084138 14 1 0 -2.171965 -2.064266 -1.106168 15 1 0 -1.926849 -0.281617 -1.204219 16 6 0 0.676020 -2.478198 0.649202 17 6 0 0.690342 -2.422575 -0.743015 18 1 0 -0.074626 -1.330292 -2.463320 19 1 0 -0.072138 -1.494112 2.421668 20 1 0 1.460270 -2.980898 -1.292654 21 1 0 1.399668 -3.090042 1.208651 22 1 0 1.818135 -0.134628 -1.341647 23 1 0 1.816532 -0.178659 1.352182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483426 0.000000 3 C 2.336172 1.412363 0.000000 4 C 2.285131 2.321365 1.480233 0.000000 5 O 1.406511 2.345003 2.354064 1.412296 0.000000 6 O 3.408812 3.531533 2.498710 1.220830 2.234470 7 O 1.220704 2.504130 3.546094 3.411417 2.231712 8 C 3.407571 3.136402 2.802285 2.901755 3.253829 9 C 3.765639 2.921478 2.199637 2.865226 3.708693 10 C 2.776254 2.141009 2.921292 3.755890 3.658933 11 C 2.938476 2.843346 3.222400 3.517814 3.337058 12 H 4.482750 4.244621 3.857018 3.880320 4.248835 13 H 3.153559 3.251454 2.760398 2.273917 2.565639 14 H 3.989359 3.886070 4.283498 4.605821 4.411090 15 H 2.504993 2.988270 3.528177 3.460487 2.850584 16 C 4.171590 2.984592 2.664090 3.806492 4.529092 17 C 3.738850 2.605577 2.985055 4.174484 4.497257 18 H 2.897984 2.543424 3.671217 4.443147 4.052163 19 H 4.489384 3.690304 2.613253 3.029421 4.146331 20 H 4.451568 3.237349 3.758571 5.072632 5.370086 21 H 5.104210 3.797104 3.316832 4.532535 5.423463 22 H 2.242120 1.094048 2.230279 3.330751 3.326339 23 H 3.359915 2.241323 1.091766 2.246477 3.348032 6 7 8 9 10 6 O 0.000000 7 O 4.436800 0.000000 8 C 3.467166 4.259038 0.000000 9 C 3.437621 4.830561 1.499207 0.000000 10 C 4.845011 3.313263 2.516684 2.708550 0.000000 11 C 4.391792 3.456256 1.517926 2.520127 1.496204 12 H 4.224139 5.245828 1.124680 2.131381 3.319107 13 H 2.623605 4.012629 1.124829 2.161491 3.234926 14 H 5.400686 4.332218 2.171188 3.191825 2.109167 15 H 4.316405 2.739755 2.180448 3.356210 2.166995 16 C 4.575970 5.148290 2.517660 1.390966 2.394104 17 C 5.180096 4.477974 2.905426 2.385751 1.393245 18 H 5.596723 3.038743 3.495024 3.801495 1.102335 19 H 3.223259 5.624145 2.212104 1.102368 3.802120 20 H 6.112069 5.077227 4.000991 3.377213 2.182031 21 H 5.180982 6.118823 3.487882 2.161986 3.404728 22 H 4.515987 2.933523 4.021114 3.630694 2.407621 23 H 2.929694 4.548822 3.481964 2.433824 3.623727 11 12 13 14 15 11 C 0.000000 12 H 2.169942 0.000000 13 H 2.178243 1.793288 0.000000 14 H 1.126780 2.277631 2.963670 0.000000 15 H 1.123423 2.841012 2.303493 1.802092 0.000000 16 C 2.882897 3.062900 3.388924 3.371006 3.877508 17 C 2.490026 3.570312 3.800482 2.907416 3.412638 18 H 2.205034 4.263680 4.092933 2.603730 2.473011 19 H 3.511764 2.559806 2.527490 4.144873 4.249371 20 H 3.473607 4.612293 4.892801 3.750750 4.332034 21 H 3.973775 3.885010 4.308209 4.378033 4.977441 22 H 3.532054 5.082384 4.288738 4.438452 3.750386 23 H 4.073478 4.412285 3.545783 5.050456 4.534169 16 17 18 19 20 16 C 0.000000 17 C 1.393400 0.000000 18 H 3.401316 2.176628 0.000000 19 H 2.160973 3.385061 4.887735 0.000000 20 H 2.153731 1.098462 2.539856 4.284273 0.000000 21 H 1.100456 2.181205 4.330547 2.486889 2.504418 22 H 3.280279 2.620111 2.504058 4.425367 2.869098 23 H 2.661358 3.270062 4.411439 2.537970 3.869705 21 22 23 21 H 0.000000 22 H 3.926018 0.000000 23 H 2.944576 2.694189 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 -1.375760 -1.164179 -0.248394 2 6 0 -0.267805 -0.676705 -1.105923 3 6 0 -0.310280 0.734972 -1.094368 4 6 0 -1.453822 1.119589 -0.236770 5 8 0 -2.050282 -0.050263 0.283099 6 8 0 -1.972588 2.174668 0.092039 7 8 0 -1.807173 -2.259019 0.076147 8 6 0 0.884569 0.746437 1.440391 9 6 0 1.370518 1.377971 0.170493 10 6 0 1.372985 -1.329775 0.104542 11 6 0 0.996946 -0.767323 1.439034 12 1 0 1.492455 1.167234 2.287922 13 1 0 -0.177562 1.055645 1.644126 14 1 0 1.808400 -1.084377 2.153634 15 1 0 0.044700 -1.230809 1.813849 16 6 0 2.313450 0.744838 -0.632507 17 6 0 2.302241 -0.647772 -0.678073 18 1 0 1.226355 -2.416670 -0.006373 19 1 0 1.237113 2.469913 0.099216 20 1 0 2.916441 -1.163252 -1.428844 21 1 0 2.943975 1.338273 -1.311681 22 1 0 0.095332 -1.290304 -1.935724 23 1 0 0.054888 1.402941 -1.876943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2215112 0.8851708 0.6779682 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0384308550 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999776 -0.014470 0.002538 -0.015211 Ang= -2.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.490430244388E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9990 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 -0.002113188 0.002011256 0.001287552 2 6 0.006543473 -0.003604274 -0.000719562 3 6 0.001137517 -0.004372533 -0.003648343 4 6 -0.001240344 0.004029031 0.001356933 5 8 -0.002307441 0.004558914 0.002269216 6 8 -0.000278386 -0.000083379 -0.000328075 7 8 0.000318483 -0.000691255 -0.000132622 8 6 0.005448328 -0.003190092 0.003921646 9 6 -0.007413017 0.004774859 0.000550733 10 6 -0.004378364 0.001330627 -0.000025292 11 6 0.003377851 -0.002098584 -0.002745029 12 1 0.000177908 -0.001134870 -0.000172401 13 1 -0.001373368 -0.001408081 0.000178364 14 1 -0.000897040 0.000472554 0.000471900 15 1 0.001461637 0.000395047 0.000436294 16 6 -0.002821570 0.000723293 0.004376320 17 6 0.002476467 -0.004136231 -0.001907547 18 1 0.000985427 -0.000073285 0.000064450 19 1 -0.000281611 0.001479663 -0.000235219 20 1 0.000087203 0.000405574 -0.002626348 21 1 0.000708195 0.000342914 -0.001882701 22 1 0.000083060 -0.000106485 0.000013138 23 1 0.000298779 0.000375336 -0.000503406 ------------------------------------------------------------------- Cartesian Forces: Max 0.007413017 RMS 0.002431683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006816582 RMS 0.001292235 Search for a saddle point. Step number 31 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 14 15 20 25 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07142 -0.00406 0.00224 0.00663 0.00968 Eigenvalues --- 0.01053 0.01233 0.01360 0.01697 0.02029 Eigenvalues --- 0.02335 0.02400 0.02524 0.02652 0.02997 Eigenvalues --- 0.03231 0.03324 0.03645 0.04019 0.04297 Eigenvalues --- 0.04490 0.04605 0.04648 0.05232 0.05583 Eigenvalues --- 0.07199 0.07367 0.08108 0.08276 0.09005 Eigenvalues --- 0.09352 0.09941 0.10800 0.11413 0.12491 Eigenvalues --- 0.13784 0.14868 0.15984 0.17104 0.25917 Eigenvalues --- 0.26544 0.27364 0.29145 0.31203 0.32053 Eigenvalues --- 0.32331 0.33653 0.34843 0.36010 0.36637 Eigenvalues --- 0.36933 0.38618 0.38999 0.39751 0.40368 Eigenvalues --- 0.40765 0.41252 0.44434 0.47312 0.60250 Eigenvalues --- 0.78656 1.06689 1.08276 Eigenvectors required to have negative eigenvalues: R8 R5 R16 D80 D65 1 -0.51297 -0.50586 0.18184 -0.15559 0.15033 D11 R23 D71 D15 D64 1 0.14898 -0.14809 0.14238 -0.14142 0.14037 RFO step: Lambda0=2.239011834D-05 Lambda=-4.10017220D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08591298 RMS(Int)= 0.00298291 Iteration 2 RMS(Cart)= 0.00365947 RMS(Int)= 0.00123532 Iteration 3 RMS(Cart)= 0.00000700 RMS(Int)= 0.00123531 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80327 0.00484 0.00000 -0.01215 -0.01225 2.79102 R2 2.65792 0.00272 0.00000 0.01569 0.01575 2.67367 R3 2.30680 -0.00023 0.00000 -0.00107 -0.00107 2.30573 R4 2.66898 -0.00046 0.00000 0.00019 -0.00012 2.66886 R5 4.04592 0.00199 0.00000 0.09071 0.09084 4.13676 R6 2.06745 0.00008 0.00000 -0.00205 -0.00205 2.06540 R7 2.79724 0.00594 0.00000 -0.00141 -0.00138 2.79586 R8 4.15671 0.00160 0.00000 -0.10787 -0.10806 4.04865 R9 2.06314 -0.00019 0.00000 0.00195 0.00195 2.06509 R10 2.66885 -0.00031 0.00000 0.00134 0.00148 2.67034 R11 2.30703 -0.00025 0.00000 -0.00183 -0.00183 2.30520 R12 2.83309 -0.00682 0.00000 0.00088 0.00130 2.83439 R13 2.86846 0.00211 0.00000 0.00303 0.00419 2.87266 R14 2.12534 0.00048 0.00000 0.00100 0.00100 2.12633 R15 2.12562 -0.00094 0.00000 0.00006 0.00006 2.12567 R16 2.62855 0.00173 0.00000 0.00302 0.00223 2.63078 R17 2.08317 -0.00012 0.00000 0.00054 0.00054 2.08372 R18 2.82742 -0.00282 0.00000 -0.00439 -0.00388 2.82353 R19 2.63285 0.00009 0.00000 -0.00136 -0.00154 2.63131 R20 2.08311 0.00000 0.00000 -0.00149 -0.00149 2.08162 R21 2.12931 0.00005 0.00000 -0.00072 -0.00072 2.12859 R22 2.12296 -0.00040 0.00000 -0.00061 -0.00061 2.12235 R23 2.63315 0.00324 0.00000 0.00078 -0.00025 2.63289 R24 2.07956 -0.00068 0.00000 -0.00092 -0.00092 2.07864 R25 2.07579 0.00117 0.00000 0.00112 0.00112 2.07691 A1 1.89270 0.00294 0.00000 0.00102 0.00074 1.89345 A2 2.36368 -0.00229 0.00000 0.00381 0.00389 2.36757 A3 2.02680 -0.00066 0.00000 -0.00487 -0.00476 2.02204 A4 1.87681 -0.00228 0.00000 -0.00069 -0.00063 1.87618 A5 1.71664 0.00166 0.00000 0.06491 0.06707 1.78371 A6 2.09677 0.00072 0.00000 -0.00696 -0.00692 2.08985 A7 1.90001 -0.00001 0.00000 -0.02900 -0.03354 1.86647 A8 2.18556 0.00135 0.00000 0.01171 0.01196 2.19752 A9 1.57416 -0.00092 0.00000 -0.03661 -0.03487 1.53929 A10 1.86260 0.00043 0.00000 0.00618 0.00616 1.86876 A11 1.84824 0.00037 0.00000 0.03024 0.02541 1.87366 A12 2.20881 -0.00004 0.00000 -0.02792 -0.02896 2.17985 A13 1.75301 0.00040 0.00000 -0.07201 -0.06965 1.68336 A14 2.11147 -0.00073 0.00000 0.00137 0.00183 2.11329 A15 1.54855 -0.00009 0.00000 0.07252 0.07495 1.62350 A16 1.90107 0.00160 0.00000 -0.00443 -0.00459 1.89648 A17 2.35870 -0.00049 0.00000 0.00321 0.00318 2.36188 A18 2.02335 -0.00110 0.00000 0.00146 0.00141 2.02476 A19 1.89060 -0.00268 0.00000 -0.00169 -0.00166 1.88894 A20 1.97723 0.00010 0.00000 0.01097 0.00906 1.98629 A21 1.88127 0.00009 0.00000 -0.01585 -0.01533 1.86594 A22 1.92164 0.00010 0.00000 -0.00095 -0.00034 1.92130 A23 1.91111 0.00046 0.00000 -0.01367 -0.01226 1.89884 A24 1.92219 -0.00059 0.00000 0.00259 0.00231 1.92450 A25 1.84526 -0.00016 0.00000 0.01677 0.01652 1.86178 A26 1.68732 0.00200 0.00000 0.07863 0.07636 1.76368 A27 1.62380 -0.00144 0.00000 -0.02159 -0.02115 1.60265 A28 1.73139 -0.00024 0.00000 -0.02139 -0.01917 1.71222 A29 2.11413 -0.00086 0.00000 -0.01920 -0.01918 2.09494 A30 2.01840 0.00019 0.00000 -0.01179 -0.01120 2.00720 A31 2.08930 0.00056 0.00000 0.01795 0.01687 2.10617 A32 1.76908 0.00060 0.00000 -0.04711 -0.04927 1.71982 A33 1.61506 -0.00010 0.00000 0.01195 0.01216 1.62722 A34 1.71321 -0.00023 0.00000 -0.01192 -0.00993 1.70328 A35 2.07673 -0.00052 0.00000 0.01488 0.01494 2.09167 A36 2.01193 0.00091 0.00000 0.01517 0.01516 2.02709 A37 2.11163 -0.00053 0.00000 -0.01070 -0.01175 2.09987 A38 1.97609 0.00140 0.00000 -0.00507 -0.00709 1.96900 A39 1.91066 -0.00030 0.00000 -0.00344 -0.00210 1.90856 A40 1.92664 -0.00095 0.00000 0.00335 0.00324 1.92988 A41 1.85342 -0.00011 0.00000 0.01051 0.01110 1.86452 A42 1.93427 -0.00050 0.00000 -0.00144 -0.00076 1.93350 A43 1.85745 0.00045 0.00000 -0.00371 -0.00402 1.85343 A44 2.05821 0.00150 0.00000 -0.00680 -0.00755 2.05066 A45 2.09353 0.00105 0.00000 0.00684 0.00701 2.10054 A46 2.12161 -0.00259 0.00000 -0.00392 -0.00386 2.11776 A47 2.06715 -0.00240 0.00000 0.00531 0.00534 2.07250 A48 2.12603 -0.00130 0.00000 -0.00781 -0.00795 2.11809 A49 2.07929 0.00363 0.00000 0.00583 0.00559 2.08487 D1 -0.01811 0.00051 0.00000 0.02771 0.02813 0.01002 D2 1.95234 0.00050 0.00000 0.02222 0.01906 1.97141 D3 -2.67072 0.00055 0.00000 0.01656 0.01624 -2.65448 D4 3.12043 0.00009 0.00000 0.01151 0.01256 3.13299 D5 -1.19230 0.00008 0.00000 0.00602 0.00350 -1.18881 D6 0.46782 0.00013 0.00000 0.00036 0.00068 0.46850 D7 0.03788 -0.00039 0.00000 -0.01997 -0.02088 0.01700 D8 -3.10133 -0.00005 0.00000 -0.00732 -0.00880 -3.11013 D9 -0.00797 -0.00042 0.00000 -0.02370 -0.02366 -0.03163 D10 1.84899 0.00034 0.00000 -0.08947 -0.08897 1.76003 D11 -2.68000 0.00050 0.00000 0.01846 0.01690 -2.66310 D12 -1.85112 -0.00130 0.00000 -0.08501 -0.08511 -1.93622 D13 0.00585 -0.00054 0.00000 -0.15077 -0.15041 -0.14457 D14 1.76004 -0.00038 0.00000 -0.04285 -0.04455 1.71549 D15 2.61316 -0.00078 0.00000 -0.01875 -0.01790 2.59526 D16 -1.81306 -0.00002 0.00000 -0.08451 -0.08320 -1.89627 D17 -0.05887 0.00015 0.00000 0.02341 0.02266 -0.03621 D18 -0.89281 -0.00009 0.00000 0.12690 0.12597 -0.76685 D19 -2.99148 0.00037 0.00000 0.11637 0.11575 -2.87573 D20 1.16587 0.00096 0.00000 0.12662 0.12681 1.29269 D21 1.05910 -0.00188 0.00000 0.14529 0.14267 1.20177 D22 -1.03956 -0.00143 0.00000 0.13476 0.13245 -0.90711 D23 3.11779 -0.00083 0.00000 0.14501 0.14352 -3.02188 D24 -2.99640 -0.00081 0.00000 0.13440 0.13405 -2.86235 D25 1.18812 -0.00035 0.00000 0.12387 0.12383 1.31195 D26 -0.93772 0.00024 0.00000 0.13412 0.13490 -0.80282 D27 0.03146 0.00025 0.00000 0.01212 0.01143 0.04288 D28 -3.09760 0.00034 0.00000 -0.01292 -0.01404 -3.11164 D29 -1.89281 -0.00043 0.00000 0.00526 0.00871 -1.88410 D30 1.26132 -0.00035 0.00000 -0.01978 -0.01676 1.24456 D31 2.73525 -0.00041 0.00000 -0.03685 -0.03737 2.69787 D32 -0.39381 -0.00032 0.00000 -0.06189 -0.06284 -0.45665 D33 -1.09657 0.00092 0.00000 0.14824 0.15065 -0.94592 D34 1.02983 0.00006 0.00000 0.13568 0.13770 1.16753 D35 3.13737 0.00028 0.00000 0.14594 0.14792 -2.99789 D36 0.83888 0.00164 0.00000 0.13718 0.13807 0.97696 D37 2.96529 0.00079 0.00000 0.12461 0.12512 3.09041 D38 -1.21036 0.00101 0.00000 0.13488 0.13535 -1.07501 D39 2.95583 0.00091 0.00000 0.14704 0.14610 3.10194 D40 -1.20095 0.00006 0.00000 0.13448 0.13315 -1.06780 D41 0.90659 0.00028 0.00000 0.14475 0.14338 1.04997 D42 -0.04310 0.00016 0.00000 0.00548 0.00642 -0.03669 D43 3.08866 0.00010 0.00000 0.02514 0.02636 3.11502 D44 1.25721 -0.00170 0.00000 -0.06812 -0.07068 1.18653 D45 -0.44699 -0.00106 0.00000 -0.08787 -0.08823 -0.53522 D46 3.06500 -0.00088 0.00000 -0.05411 -0.05545 3.00955 D47 -2.90866 -0.00099 0.00000 -0.08945 -0.09106 -2.99972 D48 1.67033 -0.00036 0.00000 -0.10920 -0.10861 1.56172 D49 -1.10086 -0.00018 0.00000 -0.07544 -0.07584 -1.17670 D50 -0.90383 -0.00107 0.00000 -0.07879 -0.08013 -0.98396 D51 -2.60803 -0.00044 0.00000 -0.09854 -0.09768 -2.70571 D52 0.90396 -0.00025 0.00000 -0.06478 -0.06491 0.83905 D53 -0.15126 0.00065 0.00000 0.09223 0.09224 -0.05902 D54 1.91289 0.00120 0.00000 0.09993 0.10030 2.01319 D55 -2.33122 0.00101 0.00000 0.09533 0.09604 -2.23517 D56 -2.25171 0.00014 0.00000 0.11481 0.11441 -2.13730 D57 -0.18756 0.00069 0.00000 0.12251 0.12246 -0.06510 D58 1.85152 0.00050 0.00000 0.11791 0.11821 1.96973 D59 2.00948 0.00041 0.00000 0.10097 0.10027 2.10976 D60 -2.20955 0.00095 0.00000 0.10867 0.10833 -2.10122 D61 -0.17047 0.00076 0.00000 0.10407 0.10408 -0.06640 D62 -1.17285 -0.00058 0.00000 -0.03013 -0.02748 -1.20033 D63 1.82085 -0.00107 0.00000 -0.05949 -0.05766 1.76319 D64 0.56680 0.00074 0.00000 0.04613 0.04597 0.61277 D65 -2.72269 0.00026 0.00000 0.01677 0.01579 -2.70690 D66 -2.95996 0.00046 0.00000 0.00443 0.00493 -2.95503 D67 0.03374 -0.00002 0.00000 -0.02492 -0.02525 0.00849 D68 -1.06301 0.00072 0.00000 -0.05606 -0.05398 -1.11699 D69 3.12309 0.00034 0.00000 -0.05583 -0.05458 3.06851 D70 1.11282 0.00013 0.00000 -0.05659 -0.05564 1.05718 D71 0.67143 0.00081 0.00000 -0.06558 -0.06516 0.60627 D72 -1.42565 0.00043 0.00000 -0.06535 -0.06575 -1.49141 D73 2.84726 0.00022 0.00000 -0.06611 -0.06682 2.78045 D74 -2.89162 0.00036 0.00000 -0.02185 -0.02054 -2.91216 D75 1.29448 -0.00002 0.00000 -0.02162 -0.02114 1.27335 D76 -0.71579 -0.00023 0.00000 -0.02237 -0.02220 -0.73799 D77 1.22073 0.00010 0.00000 -0.02406 -0.02669 1.19405 D78 -1.76269 0.00031 0.00000 -0.04899 -0.05081 -1.81350 D79 -0.60270 -0.00044 0.00000 0.02074 0.02067 -0.58204 D80 2.69706 -0.00023 0.00000 -0.00419 -0.00346 2.69360 D81 2.98506 -0.00032 0.00000 -0.03242 -0.03283 2.95222 D82 0.00163 -0.00011 0.00000 -0.05735 -0.05696 -0.05532 D83 -0.02685 0.00040 0.00000 -0.01682 -0.01689 -0.04374 D84 2.96090 -0.00025 0.00000 0.00617 0.00552 2.96641 D85 -3.01804 0.00055 0.00000 0.01209 0.01265 -3.00540 D86 -0.03029 -0.00009 0.00000 0.03507 0.03505 0.00475 Item Value Threshold Converged? Maximum Force 0.006817 0.000450 NO RMS Force 0.001292 0.000300 NO Maximum Displacement 0.320004 0.001800 NO RMS Displacement 0.085693 0.001200 NO Predicted change in Energy=-2.448342D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000366 1.277155 -1.069355 2 6 0 0.948018 0.194822 -0.736966 3 6 0 1.040708 0.128918 0.670747 4 6 0 0.180473 1.203351 1.213450 5 8 0 -0.457567 1.859052 0.136529 6 8 0 -0.092057 1.616488 2.328398 7 8 0 -0.441149 1.766070 -2.096688 8 6 0 -1.494162 -1.154081 0.680051 9 6 0 -0.182429 -1.507545 1.315748 10 6 0 -0.139609 -1.589612 -1.388841 11 6 0 -1.484462 -1.243489 -0.837431 12 1 0 -2.257499 -1.877057 1.080940 13 1 0 -1.818169 -0.127979 1.007830 14 1 0 -2.191375 -2.055750 -1.168013 15 1 0 -1.868056 -0.290538 -1.291400 16 6 0 0.659322 -2.434547 0.707306 17 6 0 0.696578 -2.452599 -0.685346 18 1 0 -0.009564 -1.451012 -2.473868 19 1 0 -0.126531 -1.324773 2.401712 20 1 0 1.464326 -3.049189 -1.197751 21 1 0 1.386289 -3.002415 1.306454 22 1 0 1.737761 -0.070300 -1.444482 23 1 0 1.912491 -0.229333 1.223791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476943 0.000000 3 C 2.330287 1.412299 0.000000 4 C 2.291146 2.326022 1.479505 0.000000 5 O 1.414847 2.346982 2.350229 1.413081 0.000000 6 O 3.415886 3.535441 2.498765 1.219862 2.235335 7 O 1.220140 2.499490 3.540461 3.414686 2.235212 8 C 3.347052 3.129172 2.841080 2.940476 3.232478 9 C 3.671024 2.896480 2.142452 2.736991 3.577741 10 C 2.887874 2.189082 2.930596 3.830798 3.784327 11 C 2.934276 2.827683 3.245703 3.600715 3.410113 12 H 4.434802 4.227624 3.882057 3.930672 4.253255 13 H 3.097338 3.286382 2.890121 2.410247 2.560995 14 H 3.989801 3.886730 4.312792 4.681748 4.475890 15 H 2.448516 2.910884 3.533677 3.564049 2.940951 16 C 4.167546 3.013776 2.591938 3.704022 4.473054 17 C 3.813694 2.659835 2.936264 4.151838 4.538487 18 H 3.068490 2.577316 3.672581 4.547314 4.239269 19 H 4.339845 3.648990 2.543994 2.810272 3.921401 20 H 4.569361 3.317001 3.710943 5.054331 5.437352 21 H 5.087436 3.819682 3.213845 4.376198 5.329389 22 H 2.231018 1.092960 2.236015 3.333457 3.322869 23 H 3.344704 2.225911 1.092798 2.247793 3.340758 6 7 8 9 10 6 O 0.000000 7 O 4.441354 0.000000 8 C 3.515536 4.164901 0.000000 9 C 3.285301 4.735843 1.499897 0.000000 10 C 4.909094 3.442757 2.510939 2.706173 0.000000 11 C 4.487843 3.425154 1.520145 2.530059 1.494149 12 H 4.295364 5.164187 1.125207 2.120753 3.266175 13 H 2.786849 3.888655 1.124858 2.161866 3.270774 14 H 5.487928 4.304885 2.171279 3.241214 2.115607 15 H 4.460252 2.629485 2.184519 3.334617 2.164399 16 C 4.427571 5.169004 2.505559 1.392149 2.397089 17 C 5.124653 4.591675 2.889602 2.381210 1.392429 18 H 5.698957 3.267743 3.498486 3.793978 1.101547 19 H 2.942376 5.466983 2.205373 1.102655 3.799816 20 H 6.051825 5.256010 3.983745 3.377299 2.177036 21 H 4.956222 6.136722 3.479327 2.166933 3.404261 22 H 4.519747 2.923230 4.016659 3.656730 2.415766 23 H 2.940310 4.532861 3.571567 2.455803 3.589891 11 12 13 14 15 11 C 0.000000 12 H 2.163133 0.000000 13 H 2.181906 1.804891 0.000000 14 H 1.126401 2.257009 2.930849 0.000000 15 H 1.123098 2.880400 2.305508 1.798815 0.000000 16 C 2.898386 2.993032 3.398313 3.433188 3.870302 17 C 2.498402 3.489640 3.820296 2.954781 3.408689 18 H 2.212762 4.227456 4.140493 2.613669 2.489764 19 H 3.513209 2.567194 2.497372 4.188180 4.212082 20 H 3.476454 4.518663 4.916587 3.788398 4.327089 21 H 3.991400 3.820273 4.315103 4.451836 4.969295 22 H 3.482471 5.060063 4.319930 4.410959 3.615779 23 H 4.100785 4.486003 3.738280 5.089032 4.541197 16 17 18 19 20 16 C 0.000000 17 C 1.393267 0.000000 18 H 3.396265 2.168092 0.000000 19 H 2.172596 3.388131 4.878617 0.000000 20 H 2.157559 1.099052 2.520912 4.296577 0.000000 21 H 1.099970 2.178364 4.318112 2.510517 2.505858 22 H 3.373853 2.708450 2.453394 4.454492 3.001569 23 H 2.588466 3.172721 4.342749 2.597133 3.743835 21 22 23 21 H 0.000000 22 H 4.035899 0.000000 23 H 2.823776 2.678713 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 -1.367951 -1.171846 -0.264250 2 6 0 -0.274493 -0.671604 -1.121844 3 6 0 -0.309996 0.739481 -1.075296 4 6 0 -1.457186 1.117148 -0.220744 5 8 0 -2.056951 -0.061265 0.277674 6 8 0 -1.963487 2.167690 0.137145 7 8 0 -1.796944 -2.269705 0.051044 8 6 0 0.860909 0.586396 1.508748 9 6 0 1.220832 1.372727 0.283256 10 6 0 1.506258 -1.301714 -0.015514 11 6 0 1.063654 -0.912555 1.357490 12 1 0 1.519180 0.959035 2.341761 13 1 0 -0.199520 0.807504 1.811911 14 1 0 1.867849 -1.254064 2.068418 15 1 0 0.131945 -1.468176 1.648269 16 6 0 2.225262 0.917629 -0.566499 17 6 0 2.348757 -0.459684 -0.736652 18 1 0 1.454621 -2.375445 -0.256020 19 1 0 0.960034 2.443352 0.323186 20 1 0 3.013707 -0.850005 -1.519855 21 1 0 2.776920 1.624515 -1.203617 22 1 0 0.075696 -1.276646 -1.961995 23 1 0 0.042351 1.400317 -1.871132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2184364 0.8877092 0.6791440 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0468766898 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999500 -0.028778 -0.002176 -0.012936 Ang= -3.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.493075679209E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9990 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 -0.003905824 0.005849391 0.005295769 2 6 0.005457480 -0.008743065 -0.002801902 3 6 0.003147262 -0.002506103 -0.001764625 4 6 -0.005478345 0.005043953 -0.003236533 5 8 -0.000140024 0.001242175 0.000042783 6 8 -0.000017608 0.000593055 0.001409477 7 8 -0.000542312 -0.000180221 -0.000641243 8 6 0.004348930 -0.001905108 0.003072047 9 6 -0.008281942 0.005221136 0.001339508 10 6 -0.002053016 0.005428195 0.000540861 11 6 0.004721199 -0.002693356 -0.001300698 12 1 -0.000478194 0.000244185 0.000702655 13 1 0.000174564 -0.000928689 -0.000346662 14 1 -0.000421634 0.000136026 0.000223487 15 1 0.000955675 0.000384188 0.000299512 16 6 0.000933820 -0.000657475 0.000673982 17 6 0.000795418 -0.005709147 -0.002049669 18 1 -0.000445073 -0.000012235 -0.000163364 19 1 0.000406486 -0.000012070 0.000227119 20 1 0.000464708 0.000783329 -0.001779841 21 1 0.000217661 -0.000363024 -0.001210330 22 1 0.000434147 -0.001027270 0.000445373 23 1 -0.000293379 -0.000187869 0.001022293 ------------------------------------------------------------------- Cartesian Forces: Max 0.008743065 RMS 0.002764594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007593310 RMS 0.001392671 Search for a saddle point. Step number 32 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 16 17 20 21 24 25 28 29 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07229 0.00124 0.00410 0.00588 0.00964 Eigenvalues --- 0.01083 0.01229 0.01347 0.01693 0.02007 Eigenvalues --- 0.02320 0.02404 0.02549 0.02643 0.03044 Eigenvalues --- 0.03237 0.03339 0.03647 0.04012 0.04266 Eigenvalues --- 0.04493 0.04618 0.04661 0.05249 0.05595 Eigenvalues --- 0.07213 0.07443 0.08105 0.08270 0.08936 Eigenvalues --- 0.09346 0.09912 0.10855 0.11218 0.12507 Eigenvalues --- 0.13775 0.14959 0.16372 0.17003 0.26167 Eigenvalues --- 0.26595 0.27400 0.29155 0.31277 0.32055 Eigenvalues --- 0.32330 0.33713 0.35352 0.36049 0.36666 Eigenvalues --- 0.36964 0.38631 0.39005 0.39698 0.40384 Eigenvalues --- 0.40870 0.41732 0.44509 0.47682 0.60254 Eigenvalues --- 0.78597 1.06694 1.08288 Eigenvectors required to have negative eigenvalues: R8 R5 R16 D80 D65 1 0.51017 0.50929 -0.18024 0.15451 -0.14865 D15 R23 D71 D79 D11 1 0.14796 0.14787 -0.14541 0.14519 -0.13951 RFO step: Lambda0=1.981671351D-05 Lambda=-1.89529789D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05001277 RMS(Int)= 0.00088981 Iteration 2 RMS(Cart)= 0.00111250 RMS(Int)= 0.00032363 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00032363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79102 0.00759 0.00000 0.02453 0.02449 2.81551 R2 2.67367 -0.00151 0.00000 -0.00869 -0.00872 2.66495 R3 2.30573 0.00066 0.00000 0.00078 0.00078 2.30651 R4 2.66886 0.00005 0.00000 -0.00413 -0.00426 2.66460 R5 4.13676 -0.00118 0.00000 -0.03192 -0.03201 4.10475 R6 2.06540 0.00027 0.00000 -0.00069 -0.00069 2.06471 R7 2.79586 0.00748 0.00000 0.01733 0.01738 2.81324 R8 4.04865 0.00072 0.00000 0.05173 0.05174 4.10039 R9 2.06509 0.00034 0.00000 -0.00074 -0.00074 2.06435 R10 2.67034 -0.00197 0.00000 -0.00740 -0.00739 2.66294 R11 2.30520 0.00149 0.00000 0.00136 0.00136 2.30657 R12 2.83439 -0.00616 0.00000 -0.01890 -0.01880 2.81560 R13 2.87266 0.00112 0.00000 0.00502 0.00530 2.87796 R14 2.12633 0.00042 0.00000 0.00152 0.00152 2.12785 R15 2.12567 -0.00100 0.00000 -0.00180 -0.00180 2.12387 R16 2.63078 0.00521 0.00000 0.00515 0.00502 2.63580 R17 2.08372 0.00024 0.00000 -0.00040 -0.00040 2.08332 R18 2.82353 -0.00406 0.00000 -0.00947 -0.00935 2.81419 R19 2.63131 0.00118 0.00000 0.00385 0.00385 2.63516 R20 2.08162 0.00011 0.00000 0.00108 0.00108 2.08271 R21 2.12859 0.00010 0.00000 -0.00018 -0.00018 2.12841 R22 2.12235 -0.00012 0.00000 0.00101 0.00101 2.12336 R23 2.63289 0.00303 0.00000 0.00759 0.00745 2.64035 R24 2.07864 -0.00033 0.00000 -0.00090 -0.00090 2.07774 R25 2.07691 0.00073 0.00000 0.00079 0.00079 2.07770 A1 1.89345 0.00312 0.00000 0.01129 0.01118 1.90463 A2 2.36757 -0.00175 0.00000 -0.01466 -0.01464 2.35293 A3 2.02204 -0.00137 0.00000 0.00354 0.00357 2.02561 A4 1.87618 -0.00291 0.00000 -0.01149 -0.01134 1.86485 A5 1.78371 0.00134 0.00000 -0.02450 -0.02398 1.75973 A6 2.08985 0.00136 0.00000 0.00888 0.00880 2.09866 A7 1.86647 0.00084 0.00000 0.01272 0.01118 1.87766 A8 2.19752 0.00124 0.00000 0.00305 0.00312 2.20064 A9 1.53929 -0.00111 0.00000 0.00986 0.01042 1.54971 A10 1.86876 -0.00070 0.00000 0.00004 -0.00008 1.86868 A11 1.87366 -0.00017 0.00000 -0.00064 -0.00215 1.87151 A12 2.17985 0.00049 0.00000 0.01698 0.01685 2.19670 A13 1.68336 0.00066 0.00000 0.03856 0.03921 1.72257 A14 2.11329 0.00021 0.00000 -0.00819 -0.00801 2.10529 A15 1.62350 -0.00041 0.00000 -0.04880 -0.04806 1.57544 A16 1.89648 0.00194 0.00000 0.00722 0.00720 1.90368 A17 2.36188 -0.00114 0.00000 -0.00932 -0.00938 2.35250 A18 2.02476 -0.00080 0.00000 0.00228 0.00222 2.02698 A19 1.88894 -0.00145 0.00000 -0.00637 -0.00643 1.88250 A20 1.98629 0.00002 0.00000 -0.00359 -0.00380 1.98250 A21 1.86594 0.00025 0.00000 0.00793 0.00802 1.87395 A22 1.92130 -0.00027 0.00000 0.00110 0.00111 1.92241 A23 1.89884 0.00056 0.00000 0.00576 0.00597 1.90481 A24 1.92450 -0.00032 0.00000 -0.00533 -0.00542 1.91908 A25 1.86178 -0.00023 0.00000 -0.00554 -0.00556 1.85622 A26 1.76368 -0.00004 0.00000 -0.01542 -0.01585 1.74782 A27 1.60265 -0.00012 0.00000 0.00659 0.00635 1.60900 A28 1.71222 0.00013 0.00000 -0.00568 -0.00513 1.70709 A29 2.09494 -0.00079 0.00000 -0.00374 -0.00369 2.09125 A30 2.00720 0.00022 0.00000 0.01149 0.01150 2.01870 A31 2.10617 0.00059 0.00000 -0.00223 -0.00232 2.10384 A32 1.71982 -0.00086 0.00000 0.01981 0.01927 1.73908 A33 1.62722 0.00116 0.00000 -0.00027 -0.00031 1.62691 A34 1.70328 0.00012 0.00000 -0.00013 0.00039 1.70367 A35 2.09167 -0.00036 0.00000 -0.00665 -0.00663 2.08504 A36 2.02709 0.00049 0.00000 -0.00211 -0.00210 2.02499 A37 2.09987 -0.00031 0.00000 0.00147 0.00128 2.10115 A38 1.96900 0.00209 0.00000 0.01076 0.01054 1.97955 A39 1.90856 -0.00038 0.00000 -0.00447 -0.00429 1.90427 A40 1.92988 -0.00106 0.00000 -0.00873 -0.00886 1.92103 A41 1.86452 -0.00034 0.00000 0.00729 0.00730 1.87183 A42 1.93350 -0.00090 0.00000 -0.00735 -0.00721 1.92630 A43 1.85343 0.00054 0.00000 0.00262 0.00258 1.85600 A44 2.05066 0.00040 0.00000 0.01077 0.01059 2.06125 A45 2.10054 0.00111 0.00000 0.00783 0.00790 2.10844 A46 2.11776 -0.00149 0.00000 -0.01715 -0.01713 2.10063 A47 2.07250 -0.00190 0.00000 -0.01064 -0.01081 2.06168 A48 2.11809 -0.00087 0.00000 -0.00943 -0.00953 2.10855 A49 2.08487 0.00267 0.00000 0.01636 0.01613 2.10101 D1 0.01002 -0.00001 0.00000 -0.01080 -0.01069 -0.00067 D2 1.97141 0.00045 0.00000 -0.01140 -0.01231 1.95909 D3 -2.65448 0.00029 0.00000 -0.01189 -0.01207 -2.66655 D4 3.13299 0.00001 0.00000 0.00174 0.00203 3.13503 D5 -1.18881 0.00046 0.00000 0.00114 0.00042 -1.18839 D6 0.46850 0.00031 0.00000 0.00065 0.00066 0.46915 D7 0.01700 -0.00011 0.00000 0.00088 0.00066 0.01766 D8 -3.11013 -0.00010 0.00000 -0.00862 -0.00915 -3.11928 D9 -0.03163 0.00022 0.00000 0.01612 0.01602 -0.01561 D10 1.76003 0.00062 0.00000 0.05894 0.05901 1.81904 D11 -2.66310 0.00021 0.00000 0.00252 0.00200 -2.66110 D12 -1.93622 -0.00042 0.00000 0.04328 0.04323 -1.89299 D13 -0.14457 -0.00002 0.00000 0.08609 0.08623 -0.05834 D14 1.71549 -0.00043 0.00000 0.02968 0.02922 1.74471 D15 2.59526 -0.00018 0.00000 0.01893 0.01911 2.61437 D16 -1.89627 0.00022 0.00000 0.06174 0.06210 -1.83417 D17 -0.03621 -0.00019 0.00000 0.00533 0.00509 -0.03112 D18 -0.76685 0.00042 0.00000 -0.06328 -0.06336 -0.83021 D19 -2.87573 0.00067 0.00000 -0.05949 -0.05959 -2.93532 D20 1.29269 0.00076 0.00000 -0.06092 -0.06089 1.23179 D21 1.20177 -0.00193 0.00000 -0.08170 -0.08204 1.11974 D22 -0.90711 -0.00167 0.00000 -0.07792 -0.07826 -0.98538 D23 -3.02188 -0.00159 0.00000 -0.07935 -0.07957 -3.10145 D24 -2.86235 -0.00085 0.00000 -0.07250 -0.07255 -2.93490 D25 1.31195 -0.00059 0.00000 -0.06872 -0.06878 1.24317 D26 -0.80282 -0.00051 0.00000 -0.07014 -0.07008 -0.87290 D27 0.04288 -0.00017 0.00000 -0.01552 -0.01578 0.02710 D28 -3.11164 0.00009 0.00000 0.00356 0.00324 -3.10840 D29 -1.88410 -0.00006 0.00000 -0.02911 -0.02831 -1.91241 D30 1.24456 0.00019 0.00000 -0.01002 -0.00929 1.23527 D31 2.69787 -0.00004 0.00000 0.00622 0.00596 2.70384 D32 -0.45665 0.00022 0.00000 0.02530 0.02498 -0.43167 D33 -0.94592 0.00015 0.00000 -0.07618 -0.07580 -1.02172 D34 1.16753 -0.00070 0.00000 -0.08080 -0.08051 1.08702 D35 -2.99789 -0.00010 0.00000 -0.08255 -0.08234 -3.08023 D36 0.97696 -0.00038 0.00000 -0.06185 -0.06144 0.91552 D37 3.09041 -0.00123 0.00000 -0.06647 -0.06615 3.02426 D38 -1.07501 -0.00064 0.00000 -0.06822 -0.06798 -1.14300 D39 3.10194 -0.00015 0.00000 -0.07316 -0.07340 3.02854 D40 -1.06780 -0.00100 0.00000 -0.07778 -0.07811 -1.14590 D41 1.04997 -0.00041 0.00000 -0.07953 -0.07994 0.97002 D42 -0.03669 0.00022 0.00000 0.00904 0.00927 -0.02742 D43 3.11502 0.00002 0.00000 -0.00578 -0.00566 3.10936 D44 1.18653 -0.00079 0.00000 -0.01453 -0.01503 1.17150 D45 -0.53522 -0.00040 0.00000 -0.01183 -0.01187 -0.54709 D46 3.00955 -0.00059 0.00000 -0.02556 -0.02582 2.98373 D47 -2.99972 0.00010 0.00000 -0.00405 -0.00435 -3.00407 D48 1.56172 0.00049 0.00000 -0.00135 -0.00119 1.56053 D49 -1.17670 0.00030 0.00000 -0.01509 -0.01514 -1.19184 D50 -0.98396 -0.00017 0.00000 -0.00567 -0.00593 -0.98990 D51 -2.70571 0.00022 0.00000 -0.00296 -0.00277 -2.70848 D52 0.83905 0.00003 0.00000 -0.01670 -0.01673 0.82233 D53 -0.05902 0.00033 0.00000 0.02047 0.02054 -0.03848 D54 2.01319 0.00097 0.00000 0.03340 0.03352 2.04671 D55 -2.23517 0.00078 0.00000 0.02885 0.02903 -2.20614 D56 -2.13730 -0.00039 0.00000 0.00872 0.00866 -2.12865 D57 -0.06510 0.00025 0.00000 0.02165 0.02164 -0.04346 D58 1.96973 0.00006 0.00000 0.01710 0.01716 1.98688 D59 2.10976 -0.00026 0.00000 0.01506 0.01497 2.12473 D60 -2.10122 0.00037 0.00000 0.02799 0.02796 -2.07327 D61 -0.06640 0.00018 0.00000 0.02344 0.02347 -0.04293 D62 -1.20033 0.00026 0.00000 0.00081 0.00148 -1.19885 D63 1.76319 0.00017 0.00000 0.00801 0.00846 1.77165 D64 0.61277 0.00000 0.00000 -0.01389 -0.01385 0.59892 D65 -2.70690 -0.00008 0.00000 -0.00669 -0.00687 -2.71377 D66 -2.95503 0.00009 0.00000 0.00377 0.00396 -2.95106 D67 0.00849 0.00001 0.00000 0.01097 0.01094 0.01944 D68 -1.11699 0.00028 0.00000 -0.01294 -0.01234 -1.12933 D69 3.06851 -0.00027 0.00000 -0.01864 -0.01830 3.05022 D70 1.05718 -0.00025 0.00000 -0.02207 -0.02172 1.03546 D71 0.60627 0.00104 0.00000 -0.00291 -0.00278 0.60349 D72 -1.49141 0.00050 0.00000 -0.00860 -0.00874 -1.50015 D73 2.78045 0.00051 0.00000 -0.01203 -0.01217 2.76828 D74 -2.91216 0.00047 0.00000 -0.02289 -0.02261 -2.93477 D75 1.27335 -0.00007 0.00000 -0.02858 -0.02857 1.24478 D76 -0.73799 -0.00006 0.00000 -0.03201 -0.03200 -0.76998 D77 1.19405 -0.00072 0.00000 0.00029 -0.00038 1.19366 D78 -1.81350 -0.00011 0.00000 0.03106 0.03042 -1.78308 D79 -0.58204 -0.00034 0.00000 -0.02148 -0.02144 -0.60347 D80 2.69360 0.00026 0.00000 0.00929 0.00937 2.70297 D81 2.95222 0.00008 0.00000 0.00022 0.00011 2.95233 D82 -0.05532 0.00068 0.00000 0.03099 0.03091 -0.02442 D83 -0.04374 0.00062 0.00000 0.03298 0.03301 -0.01073 D84 2.96641 -0.00024 0.00000 0.00084 0.00034 2.96676 D85 -3.00540 0.00042 0.00000 0.02298 0.02337 -2.98203 D86 0.00475 -0.00044 0.00000 -0.00916 -0.00929 -0.00454 Item Value Threshold Converged? Maximum Force 0.007593 0.000450 NO RMS Force 0.001393 0.000300 NO Maximum Displacement 0.171639 0.001800 NO RMS Displacement 0.050026 0.001200 NO Predicted change in Energy=-1.073466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044857 1.275618 -1.107942 2 6 0 0.974811 0.176686 -0.724076 3 6 0 1.015726 0.149481 0.685114 4 6 0 0.129900 1.243671 1.169157 5 8 0 -0.455693 1.886610 0.060343 6 8 0 -0.175039 1.681004 2.267143 7 8 0 -0.350322 1.737836 -2.166210 8 6 0 -1.487715 -1.191507 0.721242 9 6 0 -0.174852 -1.546025 1.330056 10 6 0 -0.152364 -1.559860 -1.381408 11 6 0 -1.483091 -1.227696 -0.801272 12 1 0 -2.246679 -1.929101 1.105724 13 1 0 -1.820050 -0.179523 1.079859 14 1 0 -2.206994 -2.015383 -1.153520 15 1 0 -1.855479 -0.250063 -1.211286 16 6 0 0.667315 -2.451176 0.684351 17 6 0 0.683670 -2.453444 -0.712762 18 1 0 -0.044865 -1.401440 -2.466772 19 1 0 -0.092772 -1.381855 2.417114 20 1 0 1.444906 -3.028778 -1.258973 21 1 0 1.413105 -3.028263 1.249729 22 1 0 1.782157 -0.121362 -1.397223 23 1 0 1.852440 -0.199796 1.294428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489905 0.000000 3 C 2.329338 1.410046 0.000000 4 C 2.278910 2.331665 1.488703 0.000000 5 O 1.410231 2.363365 2.360726 1.409169 0.000000 6 O 3.406448 3.540130 2.503258 1.220583 2.234057 7 O 1.220550 2.504578 3.538220 3.405801 2.234004 8 C 3.432404 3.166217 2.840206 2.957600 3.313104 9 C 3.735475 2.917005 2.169831 2.810901 3.670698 10 C 2.855453 2.172142 2.925199 3.800636 3.748174 11 C 2.948772 2.831878 3.217149 3.548519 3.390698 12 H 4.519035 4.261514 3.891106 3.964673 4.342822 13 H 3.222078 3.345492 2.881960 2.415732 2.677647 14 H 3.987931 3.887604 4.295711 4.634364 4.445904 15 H 2.439192 2.903451 3.464070 3.440854 2.853386 16 C 4.181956 2.997312 2.623892 3.765069 4.524038 17 C 3.803965 2.646219 2.973136 4.185324 4.553231 18 H 3.003516 2.562657 3.669413 4.499681 4.167297 19 H 4.416686 3.665495 2.563900 2.915538 4.045855 20 H 4.528881 3.283611 3.750333 5.087128 5.432670 21 H 5.094516 3.789420 3.251885 4.461224 5.391013 22 H 2.247987 1.092597 2.235375 3.343587 3.341321 23 H 3.348967 2.233009 1.092405 2.250874 3.347168 6 7 8 9 10 6 O 0.000000 7 O 4.437181 0.000000 8 C 3.516284 4.267562 0.000000 9 C 3.360335 4.799834 1.489949 0.000000 10 C 4.880127 3.395570 2.517932 2.711592 0.000000 11 C 4.425688 3.455517 1.522951 2.520989 1.489203 12 H 4.321279 5.267651 1.126010 2.118854 3.272357 13 H 2.752684 4.046397 1.123905 2.153277 3.277856 14 H 5.430751 4.308064 2.170453 3.243154 2.116823 15 H 4.318839 2.670041 2.180879 3.310958 2.155251 16 C 4.504410 5.168085 2.496454 1.394804 2.394510 17 C 5.168257 4.555049 2.892018 2.394488 1.394465 18 H 5.650519 3.168390 3.505613 3.801803 1.102120 19 H 3.067632 5.550284 2.204105 1.102444 3.803157 20 H 6.102439 5.173637 3.987115 3.394885 2.173472 21 H 5.072921 6.123234 3.473863 2.173726 3.395553 22 H 4.528435 2.931795 4.040442 3.646588 2.410788 23 H 2.931596 4.536804 3.531100 2.433827 3.609585 11 12 13 14 15 11 C 0.000000 12 H 2.170638 0.000000 13 H 2.179648 1.801028 0.000000 14 H 1.126305 2.261239 2.916863 0.000000 15 H 1.123633 2.888034 2.292505 1.800903 0.000000 16 C 2.885867 2.990231 3.391728 3.439380 3.847444 17 C 2.491013 3.488376 3.827900 2.956704 3.398630 18 H 2.207390 4.229555 4.150055 2.603144 2.486008 19 H 3.509239 2.580414 2.493459 4.197703 4.189674 20 H 3.467932 4.519832 4.924259 3.791366 4.314634 21 H 3.979522 3.823992 4.312477 4.461686 4.945566 22 H 3.498712 5.075844 4.372096 4.422673 3.644658 23 H 4.071156 4.452964 3.678809 5.076200 4.475466 16 17 18 19 20 16 C 0.000000 17 C 1.397210 0.000000 18 H 3.396869 2.171181 0.000000 19 H 2.173395 3.398130 4.884160 0.000000 20 H 2.171354 1.099471 2.515238 4.311661 0.000000 21 H 1.099492 2.171143 4.310987 2.518156 2.508904 22 H 3.317206 2.667165 2.473974 4.433212 2.930174 23 H 2.616377 3.236319 4.380678 2.538019 3.832633 21 22 23 21 H 0.000000 22 H 3.948750 0.000000 23 H 2.862732 2.693710 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 -1.398738 -1.157743 -0.245434 2 6 0 -0.279029 -0.688323 -1.108981 3 6 0 -0.307968 0.721228 -1.085378 4 6 0 -1.456713 1.120352 -0.226703 5 8 0 -2.077261 -0.038814 0.280260 6 8 0 -1.950916 2.185012 0.108088 7 8 0 -1.833085 -2.250525 0.081543 8 6 0 0.925947 0.693061 1.472635 9 6 0 1.309082 1.375763 0.204932 10 6 0 1.435011 -1.329095 0.061351 11 6 0 1.024700 -0.825007 1.401226 12 1 0 1.615202 1.070294 2.279184 13 1 0 -0.112744 0.995989 1.776805 14 1 0 1.795621 -1.179549 2.141864 15 1 0 0.050168 -1.289812 1.712343 16 6 0 2.273936 0.805856 -0.625575 17 6 0 2.334167 -0.587821 -0.704524 18 1 0 1.325805 -2.413633 -0.101496 19 1 0 1.104000 2.458218 0.164739 20 1 0 2.962341 -1.075077 -1.464007 21 1 0 2.857639 1.427482 -1.319660 22 1 0 0.079438 -1.310966 -1.932136 23 1 0 0.050263 1.382043 -1.878059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202825 0.8784681 0.6740196 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3727016731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 0.020069 -0.001210 0.011006 Ang= 2.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503139505303E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9989 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 0.000301082 -0.000551179 -0.000023227 2 6 -0.000701256 0.000699210 -0.000023738 3 6 -0.000578288 0.000632266 -0.000179227 4 6 0.000249922 -0.000452123 0.000187630 5 8 0.000599234 -0.000416737 -0.000570236 6 8 -0.000145117 -0.000247462 -0.000103809 7 8 0.000011535 -0.000128060 0.000201961 8 6 0.000176145 0.000110682 -0.000588670 9 6 0.000210530 -0.000757740 -0.000114585 10 6 0.000099419 -0.000252209 0.000106650 11 6 -0.000148403 0.000099830 0.000738854 12 1 0.000018233 0.000022105 -0.000010300 13 1 -0.000156421 0.000058196 0.000078260 14 1 -0.000055342 0.000096507 -0.000054933 15 1 0.000206640 0.000194344 0.000026469 16 6 -0.000272724 0.000288670 -0.000423554 17 6 -0.000032195 0.000010729 0.000352236 18 1 -0.000121694 0.000172354 0.000028538 19 1 0.000333387 0.000073080 -0.000090721 20 1 0.000022929 0.000095314 0.000020178 21 1 -0.000028820 0.000066513 0.000071387 22 1 0.000059675 -0.000066280 0.000102437 23 1 -0.000048471 0.000251987 0.000268398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757740 RMS 0.000296786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001127026 RMS 0.000180314 Search for a saddle point. Step number 33 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 10 11 13 16 18 19 20 21 22 23 24 25 28 29 30 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07173 0.00116 0.00382 0.00587 0.00980 Eigenvalues --- 0.01017 0.01282 0.01332 0.01660 0.02030 Eigenvalues --- 0.02351 0.02453 0.02545 0.02652 0.03033 Eigenvalues --- 0.03224 0.03326 0.03651 0.04024 0.04282 Eigenvalues --- 0.04487 0.04629 0.04649 0.05340 0.05562 Eigenvalues --- 0.07201 0.07432 0.08097 0.08264 0.08911 Eigenvalues --- 0.09337 0.09900 0.10925 0.11265 0.12496 Eigenvalues --- 0.13769 0.15000 0.16407 0.17147 0.26216 Eigenvalues --- 0.26649 0.27425 0.29146 0.31284 0.32055 Eigenvalues --- 0.32356 0.33770 0.35458 0.36054 0.36678 Eigenvalues --- 0.37076 0.38716 0.39008 0.39743 0.40383 Eigenvalues --- 0.40909 0.41886 0.44857 0.47750 0.60249 Eigenvalues --- 0.78641 1.06708 1.08311 Eigenvectors required to have negative eigenvalues: R5 R8 R16 D80 D65 1 -0.51459 -0.50943 0.17949 -0.15747 0.14836 R23 D71 D79 D15 D64 1 -0.14681 0.14636 -0.14615 -0.14005 0.13793 RFO step: Lambda0=1.348552774D-08 Lambda=-3.20491798D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05484147 RMS(Int)= 0.00101535 Iteration 2 RMS(Cart)= 0.00135046 RMS(Int)= 0.00031711 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00031711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81551 -0.00113 0.00000 -0.01101 -0.01102 2.80450 R2 2.66495 -0.00051 0.00000 -0.00086 -0.00082 2.66413 R3 2.30651 -0.00023 0.00000 -0.00053 -0.00053 2.30598 R4 2.66460 -0.00020 0.00000 -0.00001 -0.00026 2.66434 R5 4.10475 -0.00031 0.00000 -0.01585 -0.01587 4.08888 R6 2.06471 0.00000 0.00000 0.00055 0.00055 2.06526 R7 2.81324 -0.00085 0.00000 -0.00862 -0.00865 2.80459 R8 4.10039 -0.00014 0.00000 0.01424 0.01413 4.11452 R9 2.06435 0.00003 0.00000 0.00083 0.00083 2.06518 R10 2.66294 0.00007 0.00000 0.00175 0.00179 2.66473 R11 2.30657 -0.00015 0.00000 -0.00048 -0.00048 2.30609 R12 2.81560 0.00005 0.00000 -0.00113 -0.00111 2.81449 R13 2.87796 -0.00061 0.00000 -0.00424 -0.00419 2.87378 R14 2.12785 -0.00003 0.00000 0.00119 0.00119 2.12904 R15 2.12387 0.00012 0.00000 0.00001 0.00001 2.12388 R16 2.63580 -0.00044 0.00000 -0.00352 -0.00345 2.63235 R17 2.08332 -0.00005 0.00000 -0.00096 -0.00096 2.08236 R18 2.81419 0.00005 0.00000 0.00318 0.00320 2.81738 R19 2.63516 -0.00006 0.00000 -0.00031 -0.00024 2.63492 R20 2.08271 -0.00002 0.00000 0.00046 0.00046 2.08316 R21 2.12841 -0.00001 0.00000 -0.00009 -0.00009 2.12832 R22 2.12336 0.00009 0.00000 0.00081 0.00081 2.12417 R23 2.64035 -0.00038 0.00000 -0.00131 -0.00116 2.63919 R24 2.07774 -0.00002 0.00000 0.00015 0.00015 2.07788 R25 2.07770 -0.00004 0.00000 0.00011 0.00011 2.07781 A1 1.90463 -0.00022 0.00000 -0.00402 -0.00411 1.90052 A2 2.35293 0.00012 0.00000 0.00402 0.00406 2.35699 A3 2.02561 0.00010 0.00000 0.00000 0.00005 2.02566 A4 1.86485 0.00025 0.00000 0.00393 0.00383 1.86867 A5 1.75973 -0.00032 0.00000 -0.03697 -0.03629 1.72343 A6 2.09866 -0.00008 0.00000 0.00360 0.00371 2.10237 A7 1.87766 -0.00003 0.00000 -0.00372 -0.00523 1.87242 A8 2.20064 -0.00012 0.00000 -0.00333 -0.00328 2.19736 A9 1.54971 0.00018 0.00000 0.02746 0.02806 1.57777 A10 1.86868 0.00007 0.00000 0.00059 0.00065 1.86933 A11 1.87151 -0.00002 0.00000 0.00717 0.00572 1.87724 A12 2.19670 0.00003 0.00000 0.00721 0.00729 2.20398 A13 1.72257 -0.00016 0.00000 0.01742 0.01795 1.74052 A14 2.10529 -0.00004 0.00000 -0.00669 -0.00672 2.09857 A15 1.57544 0.00004 0.00000 -0.02406 -0.02342 1.55202 A16 1.90368 -0.00039 0.00000 -0.00359 -0.00370 1.89998 A17 2.35250 0.00015 0.00000 0.00523 0.00528 2.35779 A18 2.02698 0.00024 0.00000 -0.00165 -0.00159 2.02539 A19 1.88250 0.00029 0.00000 0.00328 0.00323 1.88574 A20 1.98250 0.00004 0.00000 -0.00115 -0.00162 1.98087 A21 1.87395 0.00003 0.00000 -0.00244 -0.00233 1.87163 A22 1.92241 -0.00002 0.00000 0.00600 0.00616 1.92857 A23 1.90481 -0.00005 0.00000 -0.00261 -0.00228 1.90253 A24 1.91908 0.00003 0.00000 0.00414 0.00408 1.92316 A25 1.85622 -0.00003 0.00000 -0.00449 -0.00455 1.85167 A26 1.74782 -0.00029 0.00000 -0.01088 -0.01127 1.73655 A27 1.60900 0.00020 0.00000 0.01197 0.01169 1.62068 A28 1.70709 -0.00007 0.00000 -0.00902 -0.00847 1.69862 A29 2.09125 0.00008 0.00000 -0.00331 -0.00327 2.08798 A30 2.01870 0.00002 0.00000 0.00740 0.00735 2.02606 A31 2.10384 -0.00005 0.00000 -0.00128 -0.00123 2.10262 A32 1.73908 -0.00020 0.00000 0.00895 0.00859 1.74767 A33 1.62691 0.00015 0.00000 -0.00917 -0.00943 1.61748 A34 1.70367 -0.00008 0.00000 -0.00475 -0.00425 1.69942 A35 2.08504 0.00003 0.00000 0.00403 0.00403 2.08906 A36 2.02499 -0.00002 0.00000 -0.00476 -0.00472 2.02027 A37 2.10115 0.00003 0.00000 0.00293 0.00293 2.10408 A38 1.97955 -0.00004 0.00000 0.00266 0.00220 1.98175 A39 1.90427 -0.00004 0.00000 -0.00022 0.00008 1.90434 A40 1.92103 0.00009 0.00000 0.00061 0.00059 1.92161 A41 1.87183 0.00004 0.00000 -0.00015 -0.00001 1.87182 A42 1.92630 -0.00007 0.00000 -0.00269 -0.00256 1.92374 A43 1.85600 0.00003 0.00000 -0.00039 -0.00046 1.85554 A44 2.06125 0.00003 0.00000 0.00156 0.00136 2.06261 A45 2.10844 -0.00011 0.00000 -0.00173 -0.00163 2.10681 A46 2.10063 0.00008 0.00000 0.00032 0.00038 2.10101 A47 2.06168 -0.00001 0.00000 -0.00104 -0.00125 2.06043 A48 2.10855 -0.00001 0.00000 -0.00199 -0.00188 2.10667 A49 2.10101 0.00002 0.00000 0.00189 0.00195 2.10295 D1 -0.00067 0.00002 0.00000 -0.02314 -0.02292 -0.02359 D2 1.95909 -0.00006 0.00000 -0.04091 -0.04186 1.91724 D3 -2.66655 -0.00005 0.00000 -0.02981 -0.02980 -2.69635 D4 3.13503 0.00006 0.00000 -0.02296 -0.02261 3.11242 D5 -1.18839 -0.00002 0.00000 -0.04073 -0.04155 -1.22994 D6 0.46915 -0.00001 0.00000 -0.02963 -0.02949 0.43966 D7 0.01766 -0.00007 0.00000 0.01419 0.01388 0.03154 D8 -3.11928 -0.00011 0.00000 0.01403 0.01362 -3.10567 D9 -0.01561 0.00004 0.00000 0.02203 0.02209 0.00648 D10 1.81904 -0.00012 0.00000 0.04469 0.04487 1.86391 D11 -2.66110 -0.00008 0.00000 0.02214 0.02196 -2.63914 D12 -1.89299 0.00030 0.00000 0.06364 0.06349 -1.82950 D13 -0.05834 0.00014 0.00000 0.08630 0.08627 0.02793 D14 1.74471 0.00018 0.00000 0.06375 0.06336 1.80806 D15 2.61437 0.00014 0.00000 0.03184 0.03209 2.64647 D16 -1.83417 -0.00002 0.00000 0.05450 0.05488 -1.77929 D17 -0.03112 0.00002 0.00000 0.03195 0.03197 0.00085 D18 -0.83021 -0.00010 0.00000 -0.05944 -0.05969 -0.88990 D19 -2.93532 -0.00014 0.00000 -0.06295 -0.06303 -2.99835 D20 1.23179 -0.00019 0.00000 -0.06349 -0.06367 1.16812 D21 1.11974 0.00004 0.00000 -0.07178 -0.07180 1.04793 D22 -0.98538 0.00000 0.00000 -0.07529 -0.07515 -1.06052 D23 -3.10145 -0.00005 0.00000 -0.07583 -0.07579 3.10595 D24 -2.93490 -0.00003 0.00000 -0.06561 -0.06556 -3.00046 D25 1.24317 -0.00006 0.00000 -0.06912 -0.06890 1.17427 D26 -0.87290 -0.00011 0.00000 -0.06966 -0.06954 -0.94244 D27 0.02710 -0.00009 0.00000 -0.01429 -0.01442 0.01268 D28 -3.10840 -0.00017 0.00000 -0.01168 -0.01203 -3.12043 D29 -1.91241 -0.00003 0.00000 -0.02899 -0.02791 -1.94032 D30 1.23527 -0.00010 0.00000 -0.02638 -0.02552 1.20975 D31 2.70384 0.00003 0.00000 -0.00979 -0.00969 2.69415 D32 -0.43167 -0.00004 0.00000 -0.00718 -0.00730 -0.43897 D33 -1.02172 -0.00022 0.00000 -0.07330 -0.07323 -1.09495 D34 1.08702 -0.00013 0.00000 -0.07557 -0.07567 1.01135 D35 -3.08023 -0.00015 0.00000 -0.07583 -0.07591 3.12704 D36 0.91552 -0.00021 0.00000 -0.06382 -0.06366 0.85185 D37 3.02426 -0.00013 0.00000 -0.06609 -0.06610 2.95816 D38 -1.14300 -0.00015 0.00000 -0.06635 -0.06634 -1.20934 D39 3.02854 -0.00026 0.00000 -0.07328 -0.07323 2.95531 D40 -1.14590 -0.00017 0.00000 -0.07556 -0.07567 -1.22157 D41 0.97002 -0.00019 0.00000 -0.07581 -0.07591 0.89412 D42 -0.02742 0.00010 0.00000 -0.00037 -0.00007 -0.02748 D43 3.10936 0.00016 0.00000 -0.00240 -0.00192 3.10744 D44 1.17150 0.00014 0.00000 -0.03000 -0.03062 1.14089 D45 -0.54709 0.00006 0.00000 -0.03669 -0.03675 -0.58384 D46 2.98373 -0.00009 0.00000 -0.04400 -0.04428 2.93944 D47 -3.00407 0.00012 0.00000 -0.03569 -0.03609 -3.04016 D48 1.56053 0.00004 0.00000 -0.04237 -0.04223 1.51830 D49 -1.19184 -0.00011 0.00000 -0.04969 -0.04976 -1.24160 D50 -0.98990 0.00009 0.00000 -0.03924 -0.03958 -1.02948 D51 -2.70848 0.00001 0.00000 -0.04592 -0.04572 -2.75420 D52 0.82233 -0.00014 0.00000 -0.05324 -0.05325 0.76908 D53 -0.03848 0.00004 0.00000 0.05169 0.05167 0.01319 D54 2.04671 0.00003 0.00000 0.05306 0.05313 2.09984 D55 -2.20614 0.00009 0.00000 0.05281 0.05296 -2.15318 D56 -2.12865 0.00001 0.00000 0.05736 0.05726 -2.07139 D57 -0.04346 0.00000 0.00000 0.05873 0.05872 0.01526 D58 1.98688 0.00006 0.00000 0.05848 0.05855 2.04543 D59 2.12473 0.00006 0.00000 0.06193 0.06175 2.18648 D60 -2.07327 0.00005 0.00000 0.06329 0.06321 -2.01005 D61 -0.04293 0.00012 0.00000 0.06304 0.06304 0.02011 D62 -1.19885 0.00009 0.00000 0.00695 0.00761 -1.19124 D63 1.77165 0.00009 0.00000 0.00796 0.00840 1.78005 D64 0.59892 -0.00012 0.00000 0.00085 0.00087 0.59979 D65 -2.71377 -0.00012 0.00000 0.00186 0.00166 -2.71211 D66 -2.95106 0.00005 0.00000 0.01043 0.01062 -2.94044 D67 0.01944 0.00005 0.00000 0.01145 0.01141 0.03085 D68 -1.12933 -0.00022 0.00000 -0.03383 -0.03325 -1.16258 D69 3.05022 -0.00017 0.00000 -0.03509 -0.03470 3.01551 D70 1.03546 -0.00019 0.00000 -0.03314 -0.03283 1.00263 D71 0.60349 -0.00015 0.00000 -0.03820 -0.03813 0.56536 D72 -1.50015 -0.00010 0.00000 -0.03946 -0.03958 -1.53973 D73 2.76828 -0.00012 0.00000 -0.03751 -0.03771 2.73057 D74 -2.93477 -0.00001 0.00000 -0.03183 -0.03161 -2.96638 D75 1.24478 0.00004 0.00000 -0.03309 -0.03306 1.21172 D76 -0.76998 0.00002 0.00000 -0.03114 -0.03119 -0.80117 D77 1.19366 -0.00005 0.00000 0.00814 0.00751 1.20117 D78 -1.78308 0.00000 0.00000 0.01569 0.01527 -1.76781 D79 -0.60347 0.00009 0.00000 0.00240 0.00237 -0.60110 D80 2.70297 0.00014 0.00000 0.00995 0.01014 2.71310 D81 2.95233 -0.00005 0.00000 -0.00251 -0.00274 2.94959 D82 -0.02442 0.00001 0.00000 0.00504 0.00503 -0.01939 D83 -0.01073 0.00004 0.00000 0.01663 0.01662 0.00589 D84 2.96676 -0.00001 0.00000 0.00874 0.00850 2.97526 D85 -2.98203 0.00006 0.00000 0.01583 0.01604 -2.96598 D86 -0.00454 0.00000 0.00000 0.00794 0.00792 0.00338 Item Value Threshold Converged? Maximum Force 0.001127 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.224057 0.001800 NO RMS Displacement 0.054832 0.001200 NO Predicted change in Energy=-1.900254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098529 1.251636 -1.159632 2 6 0 1.004677 0.163172 -0.716215 3 6 0 0.992501 0.163184 0.693641 4 6 0 0.071944 1.245560 1.122210 5 8 0 -0.466342 1.866521 -0.023687 6 8 0 -0.293604 1.694356 2.196528 7 8 0 -0.240106 1.707055 -2.239901 8 6 0 -1.479585 -1.219977 0.761702 9 6 0 -0.153157 -1.571629 1.340611 10 6 0 -0.172137 -1.531093 -1.369181 11 6 0 -1.488138 -1.187328 -0.758660 12 1 0 -2.214980 -1.996412 1.116178 13 1 0 -1.840665 -0.238244 1.172792 14 1 0 -2.238595 -1.935899 -1.139335 15 1 0 -1.833824 -0.181167 -1.121506 16 6 0 0.679438 -2.460688 0.664782 17 6 0 0.667845 -2.443330 -0.731659 18 1 0 -0.086232 -1.353363 -2.453725 19 1 0 -0.041735 -1.416764 2.425908 20 1 0 1.415614 -3.012103 -1.302891 21 1 0 1.439284 -3.041430 1.207391 22 1 0 1.834632 -0.159353 -1.349898 23 1 0 1.807607 -0.157068 1.347364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484075 0.000000 3 C 2.327775 1.409909 0.000000 4 C 2.282006 2.328383 1.484128 0.000000 5 O 1.409799 2.354759 2.354599 1.410115 0.000000 6 O 3.407871 3.537532 2.501444 1.220328 2.233570 7 O 1.220271 2.500936 3.536739 3.407953 2.233432 8 C 3.505829 3.204512 2.833544 2.935316 3.342150 9 C 3.779602 2.929275 2.177310 2.834595 3.712178 10 C 2.803703 2.163745 2.912421 3.738504 3.666155 11 C 2.937147 2.835451 3.175946 3.448257 3.303066 12 H 4.591454 4.288084 3.889772 3.967423 4.390818 13 H 3.379410 3.438816 2.901303 2.421220 2.783947 14 H 3.952586 3.886379 4.266841 4.535952 4.340962 15 H 2.405902 2.887892 3.376603 3.271355 2.695967 16 C 4.176995 2.982880 2.642640 3.783459 4.528966 17 C 3.762985 2.628221 2.988444 4.171312 4.512474 18 H 2.914589 2.551255 3.656432 4.423431 4.051817 19 H 4.471703 3.669347 2.562543 2.966567 4.118345 20 H 4.464830 3.255062 3.774602 5.080774 5.383223 21 H 5.082405 3.762794 3.276142 4.500574 5.406935 22 H 2.245250 1.092887 2.233667 3.345471 3.340282 23 H 3.345209 2.237322 1.092846 2.242897 3.338493 6 7 8 9 10 6 O 0.000000 7 O 4.436770 0.000000 8 C 3.458122 4.371892 0.000000 9 C 3.379198 4.855656 1.489364 0.000000 10 C 4.809632 3.353860 2.519300 2.710162 0.000000 11 C 4.296993 3.482688 1.520736 2.517300 1.490895 12 H 4.298908 5.373924 1.126637 2.117056 3.250652 13 H 2.678875 4.241751 1.123910 2.157257 3.304099 14 H 5.299973 4.298409 2.168544 3.260656 2.118240 15 H 4.110865 2.712218 2.179697 3.289383 2.155190 16 C 4.534032 5.162637 2.492014 1.392977 2.392976 17 C 5.159371 4.508311 2.887590 2.393368 1.394339 18 H 5.563852 3.071735 3.506878 3.801198 1.102363 19 H 3.129715 5.618484 2.208103 1.101938 3.799049 20 H 6.108856 5.088207 3.982014 3.394719 2.172266 21 H 5.138965 6.103465 3.469312 2.171159 3.393600 22 H 4.532413 2.929185 4.070357 3.631070 2.430877 23 H 2.926421 4.531728 3.504055 2.417772 3.631384 11 12 13 14 15 11 C 0.000000 12 H 2.167471 0.000000 13 H 2.180721 1.798464 0.000000 14 H 1.126258 2.256448 2.895913 0.000000 15 H 1.124062 2.906479 2.295018 1.800900 0.000000 16 C 2.888947 2.965968 3.398271 3.470613 3.834517 17 C 2.495302 3.453248 3.844732 2.978436 3.395248 18 H 2.205936 4.205864 4.180090 2.588365 2.490568 19 H 3.505167 2.602764 2.489047 4.219793 4.162022 20 H 3.472430 4.479368 4.942333 3.812900 4.313461 21 H 3.984074 3.801845 4.314755 4.500679 4.931338 22 H 3.528044 5.084847 4.458474 4.448778 3.675624 23 H 4.044590 4.429203 3.653348 5.071455 4.399536 16 17 18 19 20 16 C 0.000000 17 C 1.396597 0.000000 18 H 3.396691 2.173056 0.000000 19 H 2.170583 3.395228 4.880248 0.000000 20 H 2.172039 1.099531 2.516224 4.309631 0.000000 21 H 1.099569 2.170888 4.310515 2.513511 2.510565 22 H 3.269488 2.638211 2.516706 4.399834 2.883742 23 H 2.654307 3.293689 4.412032 2.483979 3.915193 21 22 23 21 H 0.000000 22 H 3.873293 0.000000 23 H 2.911151 2.697399 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 -1.435875 -1.129132 -0.232928 2 6 0 -0.302602 -0.714397 -1.096737 3 6 0 -0.285320 0.695360 -1.108135 4 6 0 -1.402121 1.152596 -0.244234 5 8 0 -2.060892 0.023626 0.284795 6 8 0 -1.853127 2.238324 0.082858 7 8 0 -1.919558 -2.197903 0.102991 8 6 0 0.987094 0.789623 1.421894 9 6 0 1.404782 1.341330 0.103045 10 6 0 1.329160 -1.367058 0.165474 11 6 0 0.934865 -0.729869 1.454383 12 1 0 1.734422 1.147480 2.185276 13 1 0 -0.004470 1.218531 1.731754 14 1 0 1.644386 -1.106410 2.243848 15 1 0 -0.090207 -1.074702 1.760707 16 6 0 2.321426 0.640705 -0.677515 17 6 0 2.285903 -0.755022 -0.643376 18 1 0 1.141726 -2.450733 0.089836 19 1 0 1.268777 2.426307 -0.033318 20 1 0 2.880150 -1.345800 -1.355289 21 1 0 2.942259 1.163174 -1.419569 22 1 0 0.048532 -1.366101 -1.900720 23 1 0 0.079170 1.331062 -1.918902 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199745 0.8840789 0.6774589 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8569675477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999495 0.023420 0.000910 0.021448 Ang= 3.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503315544017E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9989 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 -0.001657777 0.002142972 0.000464133 2 6 0.002392700 -0.002092400 0.000626323 3 6 0.002273828 -0.002363395 0.000742414 4 6 -0.001282778 0.001752391 -0.000729171 5 8 -0.000888887 0.001811123 0.000014258 6 8 -0.000322132 0.000015072 0.000599429 7 8 -0.000291698 0.000053073 -0.000743472 8 6 -0.000676554 -0.000538369 0.000951770 9 6 -0.000615247 0.000796965 0.000232491 10 6 -0.000763236 -0.000278736 -0.000373281 11 6 0.000538466 -0.000189971 -0.001171122 12 1 0.000055613 -0.000026671 0.000166255 13 1 0.000442911 0.000192240 -0.000114474 14 1 -0.000012330 0.000091634 -0.000075698 15 1 -0.000102490 -0.000074570 0.000059328 16 6 0.000952516 -0.000649017 0.000225646 17 6 0.000015330 0.000095480 -0.000575200 18 1 0.000030824 -0.000156212 -0.000028874 19 1 -0.000331795 -0.000076985 0.000168567 20 1 -0.000003914 -0.000095933 0.000138130 21 1 0.000029727 -0.000106349 -0.000062257 22 1 -0.000062230 -0.000216787 0.000068036 23 1 0.000279154 -0.000085553 -0.000583231 ------------------------------------------------------------------- Cartesian Forces: Max 0.002392700 RMS 0.000831677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003716471 RMS 0.000470854 Search for a saddle point. Step number 34 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 10 11 13 16 18 19 21 22 23 25 27 29 30 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06973 0.00100 0.00195 0.00339 0.00964 Eigenvalues --- 0.01068 0.01101 0.01351 0.01668 0.02001 Eigenvalues --- 0.02325 0.02419 0.02590 0.02629 0.03030 Eigenvalues --- 0.03231 0.03299 0.03648 0.04015 0.04241 Eigenvalues --- 0.04487 0.04618 0.04638 0.05307 0.05634 Eigenvalues --- 0.07196 0.07410 0.08078 0.08293 0.08940 Eigenvalues --- 0.09327 0.09888 0.10959 0.11239 0.12503 Eigenvalues --- 0.13676 0.15107 0.16708 0.17254 0.26330 Eigenvalues --- 0.26695 0.27450 0.29162 0.31276 0.32056 Eigenvalues --- 0.32356 0.33902 0.35905 0.36434 0.36698 Eigenvalues --- 0.37108 0.38691 0.39012 0.39822 0.40401 Eigenvalues --- 0.40927 0.42448 0.44746 0.47834 0.60183 Eigenvalues --- 0.78624 1.06705 1.08348 Eigenvectors required to have negative eigenvalues: R5 R8 R16 D80 D71 1 -0.51413 -0.50711 0.17980 -0.15991 0.14991 D65 D79 R23 D15 D11 1 0.14960 -0.14688 -0.14683 -0.13889 0.13878 RFO step: Lambda0=3.349147117D-06 Lambda=-1.88063662D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01966827 RMS(Int)= 0.00019851 Iteration 2 RMS(Cart)= 0.00025404 RMS(Int)= 0.00004130 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00004130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80450 0.00372 0.00000 0.00339 0.00337 2.80787 R2 2.66413 0.00058 0.00000 0.00119 0.00118 2.66532 R3 2.30598 0.00076 0.00000 0.00029 0.00029 2.30627 R4 2.66434 0.00002 0.00000 -0.00002 -0.00006 2.66428 R5 4.08888 0.00077 0.00000 0.02225 0.02225 4.11114 R6 2.06526 -0.00002 0.00000 -0.00061 -0.00061 2.06465 R7 2.80459 0.00325 0.00000 0.00467 0.00469 2.80928 R8 4.11452 0.00043 0.00000 -0.01895 -0.01897 4.09555 R9 2.06518 -0.00012 0.00000 -0.00019 -0.00019 2.06499 R10 2.66473 0.00066 0.00000 -0.00109 -0.00107 2.66366 R11 2.30609 0.00063 0.00000 0.00025 0.00025 2.30634 R12 2.81449 -0.00009 0.00000 0.00128 0.00129 2.81578 R13 2.87378 0.00096 0.00000 0.00255 0.00256 2.87634 R14 2.12904 0.00003 0.00000 -0.00136 -0.00136 2.12767 R15 2.12388 -0.00002 0.00000 0.00042 0.00042 2.12430 R16 2.63235 0.00107 0.00000 0.00273 0.00274 2.63509 R17 2.08236 0.00012 0.00000 0.00074 0.00074 2.08311 R18 2.81738 -0.00036 0.00000 -0.00171 -0.00171 2.81568 R19 2.63492 0.00026 0.00000 -0.00022 -0.00021 2.63471 R20 2.08316 0.00001 0.00000 -0.00030 -0.00030 2.08286 R21 2.12832 -0.00003 0.00000 -0.00029 -0.00029 2.12803 R22 2.12417 -0.00005 0.00000 0.00021 0.00021 2.12438 R23 2.63919 0.00056 0.00000 0.00008 0.00010 2.63929 R24 2.07788 0.00005 0.00000 -0.00015 -0.00015 2.07773 R25 2.07781 -0.00002 0.00000 -0.00017 -0.00017 2.07764 A1 1.90052 0.00075 0.00000 0.00135 0.00118 1.90171 A2 2.35699 -0.00054 0.00000 -0.00142 -0.00137 2.35562 A3 2.02566 -0.00022 0.00000 0.00012 0.00017 2.02583 A4 1.86867 -0.00040 0.00000 -0.00004 -0.00011 1.86856 A5 1.72343 0.00034 0.00000 0.01299 0.01308 1.73651 A6 2.10237 0.00025 0.00000 0.00154 0.00159 2.10396 A7 1.87242 0.00016 0.00000 0.00174 0.00157 1.87400 A8 2.19736 0.00011 0.00000 -0.00159 -0.00157 2.19579 A9 1.57777 -0.00031 0.00000 -0.01223 -0.01220 1.56557 A10 1.86933 -0.00049 0.00000 -0.00132 -0.00136 1.86797 A11 1.87724 -0.00003 0.00000 -0.00114 -0.00127 1.87596 A12 2.20398 -0.00001 0.00000 -0.00763 -0.00765 2.19633 A13 1.74052 0.00034 0.00000 0.00160 0.00167 1.74219 A14 2.09857 0.00041 0.00000 0.00069 0.00060 2.09917 A15 1.55202 -0.00004 0.00000 0.01523 0.01531 1.56732 A16 1.89998 0.00098 0.00000 0.00200 0.00191 1.90189 A17 2.35779 -0.00059 0.00000 -0.00300 -0.00297 2.35481 A18 2.02539 -0.00039 0.00000 0.00106 0.00108 2.02648 A19 1.88574 -0.00084 0.00000 -0.00095 -0.00111 1.88462 A20 1.98087 -0.00004 0.00000 -0.00038 -0.00041 1.98046 A21 1.87163 -0.00004 0.00000 0.00244 0.00244 1.87407 A22 1.92857 -0.00017 0.00000 -0.00486 -0.00487 1.92371 A23 1.90253 0.00016 0.00000 0.00418 0.00420 1.90673 A24 1.92316 -0.00001 0.00000 -0.00427 -0.00430 1.91886 A25 1.85167 0.00011 0.00000 0.00355 0.00356 1.85523 A26 1.73655 0.00022 0.00000 0.00606 0.00602 1.74257 A27 1.62068 -0.00013 0.00000 0.00016 0.00013 1.62081 A28 1.69862 0.00002 0.00000 0.00878 0.00885 1.70746 A29 2.08798 -0.00004 0.00000 0.00131 0.00129 2.08927 A30 2.02606 -0.00010 0.00000 -0.00507 -0.00513 2.02092 A31 2.10262 0.00011 0.00000 -0.00194 -0.00197 2.10065 A32 1.74767 0.00005 0.00000 -0.00633 -0.00635 1.74132 A33 1.61748 -0.00018 0.00000 -0.00128 -0.00130 1.61618 A34 1.69942 0.00014 0.00000 0.00601 0.00605 1.70547 A35 2.08906 0.00009 0.00000 0.00062 0.00060 2.08966 A36 2.02027 -0.00005 0.00000 0.00164 0.00166 2.02193 A37 2.10408 -0.00004 0.00000 -0.00167 -0.00166 2.10242 A38 1.98175 0.00008 0.00000 -0.00012 -0.00014 1.98161 A39 1.90434 0.00008 0.00000 0.00095 0.00097 1.90531 A40 1.92161 -0.00013 0.00000 -0.00181 -0.00182 1.91979 A41 1.87182 -0.00003 0.00000 0.00211 0.00211 1.87393 A42 1.92374 0.00004 0.00000 0.00000 0.00000 1.92374 A43 1.85554 -0.00004 0.00000 -0.00106 -0.00106 1.85448 A44 2.06261 -0.00024 0.00000 -0.00099 -0.00100 2.06160 A45 2.10681 0.00022 0.00000 0.00140 0.00141 2.10822 A46 2.10101 0.00002 0.00000 -0.00018 -0.00018 2.10084 A47 2.06043 0.00010 0.00000 0.00083 0.00082 2.06125 A48 2.10667 0.00012 0.00000 -0.00062 -0.00062 2.10605 A49 2.10295 -0.00022 0.00000 0.00084 0.00084 2.10379 D1 -0.02359 0.00004 0.00000 0.02733 0.02735 0.00376 D2 1.91724 0.00023 0.00000 0.03425 0.03416 1.95139 D3 -2.69635 0.00012 0.00000 0.02803 0.02804 -2.66831 D4 3.11242 0.00001 0.00000 0.04118 0.04121 -3.12955 D5 -1.22994 0.00020 0.00000 0.04811 0.04802 -1.18192 D6 0.43966 0.00008 0.00000 0.04189 0.04191 0.48157 D7 0.03154 -0.00011 0.00000 -0.03172 -0.03173 -0.00020 D8 -3.10567 -0.00008 0.00000 -0.04261 -0.04264 3.13488 D9 0.00648 0.00002 0.00000 -0.01207 -0.01206 -0.00558 D10 1.86391 0.00019 0.00000 -0.01129 -0.01127 1.85264 D11 -2.63914 0.00011 0.00000 0.00437 0.00432 -2.63483 D12 -1.82950 -0.00026 0.00000 -0.02733 -0.02734 -1.85685 D13 0.02793 -0.00009 0.00000 -0.02655 -0.02656 0.00137 D14 1.80806 -0.00017 0.00000 -0.01089 -0.01097 1.79710 D15 2.64647 -0.00003 0.00000 -0.01171 -0.01167 2.63479 D16 -1.77929 0.00014 0.00000 -0.01093 -0.01089 -1.79018 D17 0.00085 0.00006 0.00000 0.00473 0.00470 0.00555 D18 -0.88990 0.00024 0.00000 0.01639 0.01639 -0.87350 D19 -2.99835 0.00018 0.00000 0.01708 0.01709 -2.98126 D20 1.16812 0.00023 0.00000 0.01820 0.01820 1.18633 D21 1.04793 -0.00002 0.00000 0.02194 0.02192 1.06985 D22 -1.06052 -0.00008 0.00000 0.02263 0.02261 -1.03791 D23 3.10595 -0.00003 0.00000 0.02376 0.02373 3.12968 D24 -3.00046 0.00001 0.00000 0.01577 0.01579 -2.98467 D25 1.17427 -0.00005 0.00000 0.01646 0.01648 1.19076 D26 -0.94244 0.00000 0.00000 0.01758 0.01760 -0.92484 D27 0.01268 -0.00008 0.00000 -0.00699 -0.00702 0.00566 D28 -3.12043 -0.00006 0.00000 -0.01721 -0.01724 -3.13767 D29 -1.94032 -0.00004 0.00000 -0.00598 -0.00587 -1.94620 D30 1.20975 -0.00001 0.00000 -0.01620 -0.01610 1.19365 D31 2.69415 -0.00029 0.00000 -0.02503 -0.02506 2.66908 D32 -0.43897 -0.00026 0.00000 -0.03525 -0.03528 -0.47425 D33 -1.09495 0.00019 0.00000 0.02100 0.02104 -1.07391 D34 1.01135 0.00015 0.00000 0.02334 0.02336 1.03471 D35 3.12704 0.00024 0.00000 0.02259 0.02260 -3.13354 D36 0.85185 -0.00021 0.00000 0.01986 0.01984 0.87170 D37 2.95816 -0.00025 0.00000 0.02220 0.02216 2.98032 D38 -1.20934 -0.00016 0.00000 0.02145 0.02141 -1.18793 D39 2.95531 0.00022 0.00000 0.02356 0.02357 2.97887 D40 -1.22157 0.00019 0.00000 0.02589 0.02588 -1.19569 D41 0.89412 0.00028 0.00000 0.02515 0.02513 0.91925 D42 -0.02748 0.00012 0.00000 0.02417 0.02419 -0.00329 D43 3.10744 0.00009 0.00000 0.03218 0.03223 3.13967 D44 1.14089 -0.00010 0.00000 0.01453 0.01448 1.15537 D45 -0.58384 -0.00008 0.00000 0.01036 0.01036 -0.57348 D46 2.93944 0.00001 0.00000 0.02646 0.02641 2.96586 D47 -3.04016 0.00004 0.00000 0.02120 0.02118 -3.01899 D48 1.51830 0.00007 0.00000 0.01703 0.01705 1.53535 D49 -1.24160 0.00015 0.00000 0.03313 0.03311 -1.20850 D50 -1.02948 0.00007 0.00000 0.02427 0.02423 -1.00524 D51 -2.75420 0.00009 0.00000 0.02009 0.02011 -2.73409 D52 0.76908 0.00018 0.00000 0.03619 0.03616 0.80524 D53 0.01319 0.00006 0.00000 -0.01464 -0.01464 -0.00145 D54 2.09984 0.00013 0.00000 -0.01138 -0.01137 2.08847 D55 -2.15318 0.00005 0.00000 -0.01314 -0.01313 -2.16631 D56 -2.07139 0.00003 0.00000 -0.02038 -0.02039 -2.09178 D57 0.01526 0.00009 0.00000 -0.01712 -0.01713 -0.00186 D58 2.04543 0.00001 0.00000 -0.01888 -0.01888 2.02655 D59 2.18648 -0.00020 0.00000 -0.02467 -0.02468 2.16180 D60 -2.01005 -0.00013 0.00000 -0.02141 -0.02141 -2.03147 D61 0.02011 -0.00021 0.00000 -0.02317 -0.02317 -0.00306 D62 -1.19124 -0.00013 0.00000 -0.00476 -0.00471 -1.19594 D63 1.78005 -0.00008 0.00000 -0.00325 -0.00321 1.77684 D64 0.59979 0.00005 0.00000 0.00262 0.00262 0.60241 D65 -2.71211 0.00009 0.00000 0.00413 0.00412 -2.70800 D66 -2.94044 -0.00009 0.00000 -0.01483 -0.01482 -2.95526 D67 0.03085 -0.00005 0.00000 -0.01332 -0.01333 0.01752 D68 -1.16258 0.00020 0.00000 0.01382 0.01388 -1.14871 D69 3.01551 0.00008 0.00000 0.01125 0.01129 3.02680 D70 1.00263 0.00012 0.00000 0.01134 0.01137 1.01400 D71 0.56536 0.00005 0.00000 0.00864 0.00866 0.57401 D72 -1.53973 -0.00007 0.00000 0.00607 0.00606 -1.53367 D73 2.73057 -0.00003 0.00000 0.00616 0.00615 2.73672 D74 -2.96638 0.00003 0.00000 0.00984 0.00986 -2.95652 D75 1.21172 -0.00009 0.00000 0.00727 0.00727 1.21898 D76 -0.80117 -0.00005 0.00000 0.00736 0.00735 -0.79381 D77 1.20117 -0.00006 0.00000 -0.00373 -0.00377 1.19740 D78 -1.76781 -0.00007 0.00000 -0.01070 -0.01073 -1.77854 D79 -0.60110 -0.00003 0.00000 0.00430 0.00430 -0.59680 D80 2.71310 -0.00005 0.00000 -0.00267 -0.00266 2.71045 D81 2.94959 -0.00001 0.00000 0.00227 0.00226 2.95186 D82 -0.01939 -0.00002 0.00000 -0.00470 -0.00469 -0.02408 D83 0.00589 -0.00002 0.00000 -0.00996 -0.00997 -0.00408 D84 2.97526 0.00002 0.00000 -0.00316 -0.00317 2.97209 D85 -2.96598 -0.00009 0.00000 -0.01163 -0.01162 -2.97760 D86 0.00338 -0.00004 0.00000 -0.00482 -0.00482 -0.00144 Item Value Threshold Converged? Maximum Force 0.003716 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.096496 0.001800 NO RMS Displacement 0.019701 0.001200 NO Predicted change in Energy=-9.589877D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084195 1.262965 -1.140856 2 6 0 0.995361 0.169452 -0.714496 3 6 0 0.996890 0.158375 0.695336 4 6 0 0.092151 1.250858 1.140229 5 8 0 -0.442485 1.893733 0.005461 6 8 0 -0.267679 1.684751 2.222718 7 8 0 -0.291170 1.703132 -2.215467 8 6 0 -1.481774 -1.210858 0.747454 9 6 0 -0.157627 -1.560906 1.334264 10 6 0 -0.168041 -1.545604 -1.376287 11 6 0 -1.487506 -1.203447 -0.774610 12 1 0 -2.225198 -1.971065 1.117713 13 1 0 -1.828362 -0.214979 1.137030 14 1 0 -2.232797 -1.961934 -1.145219 15 1 0 -1.839927 -0.205198 -1.152844 16 6 0 0.677950 -2.457200 0.668755 17 6 0 0.674492 -2.447573 -0.727857 18 1 0 -0.076485 -1.376638 -2.461608 19 1 0 -0.060435 -1.411239 2.422055 20 1 0 1.425513 -3.018650 -1.292307 21 1 0 1.432244 -3.038066 1.218765 22 1 0 1.819573 -0.148901 -1.357164 23 1 0 1.824088 -0.165374 1.331750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485859 0.000000 3 C 2.329106 1.409876 0.000000 4 C 2.281130 2.329212 1.486607 0.000000 5 O 1.410426 2.357729 2.357795 1.409547 0.000000 6 O 3.408129 3.538167 2.502370 1.220460 2.233934 7 O 1.220424 2.502049 3.538099 3.407665 2.234221 8 C 3.483931 3.190415 2.832189 2.948145 3.356958 9 C 3.762837 2.919064 2.167272 2.829498 3.712330 10 C 2.829684 2.175520 2.924420 3.771041 3.716663 11 C 2.947469 2.837798 3.191791 3.490779 3.360522 12 H 4.570928 4.279112 3.885199 3.968803 4.399072 13 H 3.321288 3.398433 2.883841 2.416000 2.765460 14 H 3.970950 3.892214 4.279513 4.577192 4.404027 15 H 2.420308 2.893332 3.405215 3.333348 2.774892 16 C 4.179338 2.985537 2.635083 3.783536 4.541581 17 C 3.779830 2.636656 2.986701 4.184168 4.542283 18 H 2.955962 2.567421 3.670790 4.461547 4.112871 19 H 4.457199 3.667593 2.561871 2.958568 4.112023 20 H 4.489355 3.268470 3.771993 5.091541 5.413422 21 H 5.087624 3.770482 3.268141 4.494095 5.413812 22 H 2.247597 1.092564 2.232484 3.343693 3.338564 23 H 3.343824 2.232940 1.092745 2.245440 3.337113 6 7 8 9 10 6 O 0.000000 7 O 4.438285 0.000000 8 C 3.469148 4.322936 0.000000 9 C 3.366861 4.824144 1.490049 0.000000 10 C 4.837143 3.357628 2.519568 2.710614 0.000000 11 C 4.337470 3.457672 1.522092 2.518671 1.489991 12 H 4.291609 5.324498 1.125915 2.118956 3.260820 13 H 2.687642 4.157084 1.124131 2.154479 3.293021 14 H 5.338820 4.283463 2.170336 3.258065 2.118947 15 H 4.175918 2.677600 2.179623 3.294508 2.154488 16 C 4.523801 5.154250 2.494788 1.394429 2.393513 17 C 5.164270 4.513739 2.890586 2.393938 1.394229 18 H 5.599247 3.097040 3.507192 3.801208 1.102204 19 H 3.109316 5.590989 2.205594 1.102332 3.802240 20 H 6.110997 5.108273 3.985104 3.395619 2.171713 21 H 5.118853 6.102709 3.471646 2.173253 3.394503 22 H 4.531496 2.936315 4.056607 3.625860 2.429352 23 H 2.931258 4.533032 3.516129 2.423780 3.634154 11 12 13 14 15 11 C 0.000000 12 H 2.171247 0.000000 13 H 2.178904 1.800469 0.000000 14 H 1.126104 2.262963 2.902427 0.000000 15 H 1.124172 2.902094 2.289924 1.800146 0.000000 16 C 2.888668 2.977610 3.395355 3.465290 3.837896 17 C 2.494849 3.470071 3.837520 2.976972 3.395757 18 H 2.206114 4.216853 4.167580 2.593286 2.488948 19 H 3.506904 2.588612 2.491565 4.212821 4.171454 20 H 3.471117 4.498147 4.934568 3.810711 4.312548 21 H 3.983003 3.811245 4.313705 4.492104 4.935258 22 H 3.519689 5.079908 4.419593 4.444514 3.665632 23 H 4.059680 4.438811 3.657973 5.081468 4.427166 16 17 18 19 20 16 C 0.000000 17 C 1.396650 0.000000 18 H 3.396463 2.171811 0.000000 19 H 2.171015 3.396476 4.883812 0.000000 20 H 2.172520 1.099439 2.513856 4.311415 0.000000 21 H 1.099489 2.170762 4.310656 2.514470 2.511156 22 H 3.276567 2.644075 2.514392 4.405726 2.897404 23 H 2.646820 3.282070 4.412358 2.508460 3.896886 21 22 23 21 H 0.000000 22 H 3.890078 0.000000 23 H 2.901494 2.688968 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 -1.418766 -1.146074 -0.243453 2 6 0 -0.291215 -0.701652 -1.103044 3 6 0 -0.296734 0.708197 -1.096363 4 6 0 -1.433263 1.135005 -0.238378 5 8 0 -2.085661 -0.010301 0.261098 6 8 0 -1.895371 2.210231 0.107841 7 8 0 -1.862348 -2.227930 0.106198 8 6 0 0.961054 0.761286 1.440652 9 6 0 1.362249 1.360025 0.136504 10 6 0 1.378518 -1.350535 0.131393 11 6 0 0.971375 -0.760769 1.437718 12 1 0 1.683281 1.135847 2.218969 13 1 0 -0.053685 1.137243 1.745007 14 1 0 1.700553 -1.127044 2.213767 15 1 0 -0.036919 -1.152620 1.743592 16 6 0 2.302346 0.709939 -0.662267 17 6 0 2.309073 -0.686687 -0.666884 18 1 0 1.226588 -2.437168 0.026517 19 1 0 1.204180 2.446577 0.038749 20 1 0 2.919368 -1.239990 -1.395007 21 1 0 2.909402 1.271135 -1.387125 22 1 0 0.070775 -1.335649 -1.915883 23 1 0 0.055670 1.353255 -1.904945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197543 0.8812302 0.6756143 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5611605878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.008676 -0.000302 -0.010434 Ang= -1.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.503854639724E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9989 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 -0.001159537 0.000671799 0.000455434 2 6 0.000884923 -0.001465959 -0.000398180 3 6 0.001336069 -0.000914307 0.000582670 4 6 -0.000950658 0.000641932 -0.000225299 5 8 -0.000688318 0.000230555 -0.000325535 6 8 0.000124725 0.000257023 0.000193331 7 8 0.000277123 0.000480708 -0.000240824 8 6 0.000363081 0.000361062 -0.000191861 9 6 -0.000400831 -0.000285742 0.000328389 10 6 -0.000162309 0.000154838 0.000144960 11 6 0.000119827 0.000111501 -0.000040730 12 1 0.000007408 -0.000091491 -0.000053442 13 1 -0.000032083 -0.000077302 0.000108423 14 1 0.000082513 -0.000072033 -0.000037552 15 1 0.000061952 -0.000035788 -0.000019115 16 6 0.000321869 -0.000095093 -0.000216611 17 6 -0.000312114 0.000056026 -0.000171694 18 1 0.000073237 0.000198100 0.000035991 19 1 0.000108844 0.000299915 -0.000027231 20 1 0.000131336 -0.000055441 0.000192381 21 1 0.000020536 0.000057342 0.000055674 22 1 -0.000193117 -0.000156320 -0.000215208 23 1 -0.000014477 -0.000271325 0.000066031 ------------------------------------------------------------------- Cartesian Forces: Max 0.001465959 RMS 0.000417465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001600441 RMS 0.000217174 Search for a saddle point. Step number 35 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 10 11 13 16 18 19 20 21 22 23 24 25 27 28 29 30 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06946 0.00184 0.00371 0.00781 0.00829 Eigenvalues --- 0.01015 0.01216 0.01328 0.01603 0.01982 Eigenvalues --- 0.02328 0.02376 0.02586 0.02643 0.03003 Eigenvalues --- 0.03249 0.03292 0.03653 0.04022 0.04247 Eigenvalues --- 0.04481 0.04626 0.04637 0.05387 0.05620 Eigenvalues --- 0.07201 0.07425 0.08066 0.08296 0.09034 Eigenvalues --- 0.09327 0.09901 0.10981 0.11185 0.12497 Eigenvalues --- 0.13786 0.15129 0.16744 0.17194 0.26382 Eigenvalues --- 0.26792 0.27452 0.29234 0.31310 0.32057 Eigenvalues --- 0.32388 0.33938 0.35943 0.36409 0.36720 Eigenvalues --- 0.37240 0.38734 0.39012 0.39879 0.40403 Eigenvalues --- 0.40938 0.42511 0.44902 0.47928 0.60190 Eigenvalues --- 0.78714 1.06716 1.08360 Eigenvectors required to have negative eigenvalues: R5 R8 R16 D80 D65 1 0.51306 0.50803 -0.17643 0.16169 -0.15044 D71 R23 D79 D15 D11 1 -0.14829 0.14719 0.14289 0.13933 -0.13924 RFO step: Lambda0=5.214247743D-07 Lambda=-7.79864324D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00651740 RMS(Int)= 0.00004242 Iteration 2 RMS(Cart)= 0.00004690 RMS(Int)= 0.00000880 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000880 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80787 0.00160 0.00000 0.00651 0.00651 2.81437 R2 2.66532 -0.00008 0.00000 -0.00245 -0.00245 2.66286 R3 2.30627 0.00030 0.00000 0.00035 0.00035 2.30662 R4 2.66428 0.00042 0.00000 0.00034 0.00034 2.66462 R5 4.11114 -0.00047 0.00000 -0.01461 -0.01462 4.09652 R6 2.06465 0.00003 0.00000 0.00018 0.00018 2.06483 R7 2.80928 0.00152 0.00000 0.00462 0.00463 2.81391 R8 4.09555 -0.00025 0.00000 0.01065 0.01065 4.10620 R9 2.06499 0.00011 0.00000 -0.00047 -0.00047 2.06452 R10 2.66366 0.00030 0.00000 0.00085 0.00085 2.66451 R11 2.30634 0.00023 0.00000 0.00018 0.00018 2.30651 R12 2.81578 -0.00015 0.00000 -0.00054 -0.00054 2.81525 R13 2.87634 0.00000 0.00000 -0.00018 -0.00017 2.87616 R14 2.12767 0.00004 0.00000 0.00055 0.00055 2.12823 R15 2.12430 -0.00002 0.00000 -0.00020 -0.00020 2.12410 R16 2.63509 0.00021 0.00000 0.00001 0.00001 2.63510 R17 2.08311 0.00002 0.00000 -0.00021 -0.00021 2.08289 R18 2.81568 -0.00032 0.00000 -0.00011 -0.00012 2.81556 R19 2.63471 0.00012 0.00000 0.00038 0.00038 2.63509 R20 2.08286 0.00000 0.00000 0.00013 0.00013 2.08300 R21 2.12803 0.00001 0.00000 0.00009 0.00009 2.12811 R22 2.12438 -0.00004 0.00000 -0.00028 -0.00028 2.12410 R23 2.63929 0.00013 0.00000 -0.00006 -0.00006 2.63922 R24 2.07773 0.00001 0.00000 -0.00002 -0.00002 2.07771 R25 2.07764 0.00002 0.00000 -0.00001 -0.00001 2.07763 A1 1.90171 0.00039 0.00000 0.00224 0.00219 1.90389 A2 2.35562 -0.00013 0.00000 -0.00284 -0.00285 2.35278 A3 2.02583 -0.00026 0.00000 0.00068 0.00068 2.02651 A4 1.86856 -0.00024 0.00000 -0.00126 -0.00128 1.86728 A5 1.73651 0.00015 0.00000 0.00135 0.00136 1.73787 A6 2.10396 0.00008 0.00000 -0.00300 -0.00299 2.10097 A7 1.87400 0.00006 0.00000 0.00179 0.00179 1.87578 A8 2.19579 0.00013 0.00000 0.00172 0.00171 2.19751 A9 1.56557 -0.00011 0.00000 0.00162 0.00162 1.56719 A10 1.86797 -0.00031 0.00000 -0.00155 -0.00156 1.86641 A11 1.87596 -0.00005 0.00000 -0.00122 -0.00123 1.87473 A12 2.19633 0.00012 0.00000 0.00228 0.00228 2.19861 A13 1.74219 0.00013 0.00000 0.00032 0.00033 1.74252 A14 2.09917 0.00022 0.00000 0.00313 0.00312 2.10229 A15 1.56732 -0.00008 0.00000 -0.00579 -0.00578 1.56154 A16 1.90189 0.00036 0.00000 0.00233 0.00231 1.90420 A17 2.35481 -0.00016 0.00000 -0.00189 -0.00189 2.35293 A18 2.02648 -0.00020 0.00000 -0.00043 -0.00042 2.02605 A19 1.88462 -0.00020 0.00000 -0.00173 -0.00177 1.88286 A20 1.98046 0.00011 0.00000 0.00102 0.00102 1.98148 A21 1.87407 -0.00005 0.00000 -0.00122 -0.00122 1.87284 A22 1.92371 -0.00005 0.00000 0.00000 -0.00001 1.92370 A23 1.90673 -0.00005 0.00000 -0.00157 -0.00157 1.90516 A24 1.91886 0.00001 0.00000 0.00171 0.00171 1.92057 A25 1.85523 0.00001 0.00000 -0.00011 -0.00011 1.85512 A26 1.74257 -0.00005 0.00000 -0.00393 -0.00393 1.73864 A27 1.62081 -0.00005 0.00000 -0.00279 -0.00279 1.61802 A28 1.70746 -0.00005 0.00000 -0.00555 -0.00554 1.70193 A29 2.08927 -0.00007 0.00000 0.00097 0.00095 2.09022 A30 2.02092 0.00003 0.00000 0.00142 0.00138 2.02231 A31 2.10065 0.00010 0.00000 0.00255 0.00252 2.10316 A32 1.74132 0.00000 0.00000 0.00152 0.00151 1.74283 A33 1.61618 -0.00003 0.00000 0.00153 0.00153 1.61771 A34 1.70547 -0.00006 0.00000 -0.00189 -0.00188 1.70359 A35 2.08966 -0.00002 0.00000 -0.00042 -0.00043 2.08923 A36 2.02193 -0.00002 0.00000 -0.00106 -0.00106 2.02087 A37 2.10242 0.00008 0.00000 0.00104 0.00104 2.10346 A38 1.98161 0.00005 0.00000 -0.00032 -0.00032 1.98129 A39 1.90531 0.00005 0.00000 0.00081 0.00081 1.90613 A40 1.91979 0.00000 0.00000 0.00027 0.00027 1.92006 A41 1.87393 -0.00009 0.00000 -0.00132 -0.00132 1.87262 A42 1.92374 -0.00005 0.00000 -0.00006 -0.00006 1.92369 A43 1.85448 0.00004 0.00000 0.00065 0.00065 1.85513 A44 2.06160 -0.00006 0.00000 -0.00037 -0.00037 2.06123 A45 2.10822 -0.00003 0.00000 -0.00077 -0.00077 2.10745 A46 2.10084 0.00010 0.00000 0.00165 0.00165 2.10248 A47 2.06125 0.00004 0.00000 0.00092 0.00092 2.06216 A48 2.10605 0.00021 0.00000 0.00286 0.00286 2.10890 A49 2.10379 -0.00026 0.00000 -0.00399 -0.00399 2.09980 D1 0.00376 -0.00013 0.00000 -0.01490 -0.01491 -0.01116 D2 1.95139 -0.00008 0.00000 -0.01280 -0.01282 1.93858 D3 -2.66831 -0.00011 0.00000 -0.01072 -0.01075 -2.67905 D4 -3.12955 -0.00025 0.00000 -0.02664 -0.02663 3.12700 D5 -1.18192 -0.00020 0.00000 -0.02453 -0.02453 -1.20645 D6 0.48157 -0.00023 0.00000 -0.02245 -0.02246 0.45911 D7 -0.00020 0.00011 0.00000 0.01557 0.01556 0.01536 D8 3.13488 0.00021 0.00000 0.02479 0.02479 -3.12352 D9 -0.00558 0.00009 0.00000 0.00820 0.00818 0.00260 D10 1.85264 0.00009 0.00000 0.00740 0.00740 1.86003 D11 -2.63483 0.00000 0.00000 -0.00016 -0.00017 -2.63499 D12 -1.85685 0.00000 0.00000 0.00646 0.00645 -1.85039 D13 0.00137 0.00000 0.00000 0.00567 0.00567 0.00704 D14 1.79710 -0.00009 0.00000 -0.00189 -0.00190 1.79520 D15 2.63479 0.00004 0.00000 0.00204 0.00202 2.63681 D16 -1.79018 0.00004 0.00000 0.00124 0.00124 -1.78894 D17 0.00555 -0.00005 0.00000 -0.00632 -0.00633 -0.00078 D18 -0.87350 0.00015 0.00000 -0.00365 -0.00364 -0.87715 D19 -2.98126 0.00018 0.00000 -0.00380 -0.00379 -2.98505 D20 1.18633 0.00010 0.00000 -0.00489 -0.00488 1.18145 D21 1.06985 -0.00004 0.00000 -0.00394 -0.00395 1.06590 D22 -1.03791 -0.00001 0.00000 -0.00409 -0.00410 -1.04201 D23 3.12968 -0.00008 0.00000 -0.00518 -0.00519 3.12450 D24 -2.98467 0.00007 0.00000 -0.00104 -0.00104 -2.98571 D25 1.19076 0.00010 0.00000 -0.00119 -0.00119 1.18956 D26 -0.92484 0.00003 0.00000 -0.00228 -0.00228 -0.92712 D27 0.00566 -0.00002 0.00000 0.00110 0.00109 0.00675 D28 -3.13767 0.00006 0.00000 0.00639 0.00639 -3.13128 D29 -1.94620 0.00007 0.00000 0.00279 0.00278 -1.94341 D30 1.19365 0.00015 0.00000 0.00808 0.00808 1.20173 D31 2.66908 0.00004 0.00000 0.00871 0.00870 2.67778 D32 -0.47425 0.00012 0.00000 0.01400 0.01399 -0.46026 D33 -1.07391 0.00013 0.00000 -0.00405 -0.00404 -1.07795 D34 1.03471 0.00004 0.00000 -0.00433 -0.00432 1.03039 D35 -3.13354 0.00012 0.00000 -0.00306 -0.00305 -3.13659 D36 0.87170 -0.00017 0.00000 -0.00599 -0.00599 0.86571 D37 2.98032 -0.00026 0.00000 -0.00627 -0.00628 2.97404 D38 -1.18793 -0.00018 0.00000 -0.00500 -0.00500 -1.19293 D39 2.97887 0.00005 0.00000 -0.00392 -0.00392 2.97495 D40 -1.19569 -0.00004 0.00000 -0.00420 -0.00421 -1.19990 D41 0.91925 0.00004 0.00000 -0.00293 -0.00293 0.91631 D42 -0.00329 -0.00006 0.00000 -0.01046 -0.01045 -0.01374 D43 3.13967 -0.00012 0.00000 -0.01462 -0.01463 3.12505 D44 1.15537 -0.00003 0.00000 -0.00413 -0.00413 1.15123 D45 -0.57348 0.00008 0.00000 0.00129 0.00129 -0.57219 D46 2.96586 -0.00011 0.00000 -0.01221 -0.01221 2.95364 D47 -3.01899 -0.00006 0.00000 -0.00631 -0.00631 -3.02530 D48 1.53535 0.00005 0.00000 -0.00089 -0.00089 1.53446 D49 -1.20850 -0.00014 0.00000 -0.01439 -0.01439 -1.22289 D50 -1.00524 -0.00010 0.00000 -0.00713 -0.00713 -1.01237 D51 -2.73409 0.00001 0.00000 -0.00171 -0.00170 -2.73580 D52 0.80524 -0.00017 0.00000 -0.01520 -0.01521 0.79004 D53 -0.00145 -0.00002 0.00000 0.00216 0.00217 0.00072 D54 2.08847 -0.00006 0.00000 0.00086 0.00086 2.08933 D55 -2.16631 0.00001 0.00000 0.00226 0.00227 -2.16404 D56 -2.09178 0.00001 0.00000 0.00415 0.00415 -2.08763 D57 -0.00186 -0.00003 0.00000 0.00284 0.00284 0.00098 D58 2.02655 0.00003 0.00000 0.00425 0.00425 2.03080 D59 2.16180 0.00001 0.00000 0.00422 0.00422 2.16602 D60 -2.03147 -0.00003 0.00000 0.00291 0.00291 -2.02855 D61 -0.00306 0.00003 0.00000 0.00432 0.00432 0.00126 D62 -1.19594 -0.00003 0.00000 -0.00048 -0.00048 -1.19642 D63 1.77684 -0.00001 0.00000 0.00310 0.00310 1.77993 D64 0.60241 -0.00014 0.00000 -0.00655 -0.00655 0.59586 D65 -2.70800 -0.00011 0.00000 -0.00297 -0.00298 -2.71097 D66 -2.95526 0.00004 0.00000 0.00729 0.00730 -2.94796 D67 0.01752 0.00006 0.00000 0.01087 0.01087 0.02839 D68 -1.14871 0.00001 0.00000 -0.00453 -0.00453 -1.15323 D69 3.02680 -0.00002 0.00000 -0.00444 -0.00444 3.02236 D70 1.01400 0.00001 0.00000 -0.00445 -0.00445 1.00955 D71 0.57401 -0.00002 0.00000 -0.00192 -0.00192 0.57210 D72 -1.53367 -0.00005 0.00000 -0.00182 -0.00183 -1.53549 D73 2.73672 -0.00002 0.00000 -0.00184 -0.00184 2.73489 D74 -2.95652 0.00009 0.00000 -0.00287 -0.00287 -2.95939 D75 1.21898 0.00006 0.00000 -0.00278 -0.00278 1.21620 D76 -0.79381 0.00009 0.00000 -0.00279 -0.00279 -0.79660 D77 1.19740 0.00001 0.00000 -0.00055 -0.00055 1.19685 D78 -1.77854 0.00007 0.00000 0.00131 0.00131 -1.77723 D79 -0.59680 0.00002 0.00000 -0.00315 -0.00315 -0.59995 D80 2.71045 0.00008 0.00000 -0.00129 -0.00129 2.70916 D81 2.95186 -0.00007 0.00000 -0.00166 -0.00166 2.95020 D82 -0.02408 -0.00001 0.00000 0.00020 0.00020 -0.02388 D83 -0.00408 0.00004 0.00000 0.00718 0.00718 0.00310 D84 2.97209 0.00002 0.00000 0.00600 0.00600 2.97809 D85 -2.97760 0.00003 0.00000 0.00386 0.00386 -2.97374 D86 -0.00144 0.00001 0.00000 0.00268 0.00268 0.00124 Item Value Threshold Converged? Maximum Force 0.001600 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.042077 0.001800 NO RMS Displacement 0.006518 0.001200 NO Predicted change in Energy=-3.898196D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085581 1.264151 -1.145136 2 6 0 0.994346 0.165097 -0.715896 3 6 0 0.995561 0.158554 0.694143 4 6 0 0.084605 1.251321 1.133810 5 8 0 -0.454027 1.888427 -0.002883 6 8 0 -0.272708 1.690622 2.215055 7 8 0 -0.268904 1.715948 -2.222221 8 6 0 -1.480926 -1.214829 0.751585 9 6 0 -0.157318 -1.567297 1.337438 10 6 0 -0.168626 -1.541947 -1.373765 11 6 0 -1.487280 -1.200029 -0.770330 12 1 0 -2.223176 -1.979020 1.116857 13 1 0 -1.829308 -0.222355 1.147896 14 1 0 -2.233073 -1.956000 -1.145183 15 1 0 -1.837680 -0.199447 -1.143809 16 6 0 0.680348 -2.459082 0.668498 17 6 0 0.672870 -2.447132 -0.728048 18 1 0 -0.078860 -1.370248 -2.458879 19 1 0 -0.055493 -1.411809 2.423873 20 1 0 1.423048 -3.019951 -1.291847 21 1 0 1.436039 -3.039597 1.216936 22 1 0 1.818332 -0.153454 -1.358917 23 1 0 1.819622 -0.166287 1.333636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489303 0.000000 3 C 2.330955 1.410054 0.000000 4 C 2.278982 2.330005 1.489056 0.000000 5 O 1.409127 2.361364 2.362120 1.409999 0.000000 6 O 3.406043 3.538803 2.503780 1.220553 2.234111 7 O 1.220611 2.503988 3.539706 3.406433 2.233715 8 C 3.492397 3.191343 2.832397 2.945994 3.354689 9 C 3.773496 2.922961 2.172906 2.836300 3.718403 10 C 2.826850 2.167786 2.919466 3.762234 3.705163 11 C 2.947297 2.832844 3.186680 3.479323 3.345915 12 H 4.578769 4.278863 3.886924 3.970043 4.397823 13 H 3.336839 3.405417 2.886325 2.415571 2.769673 14 H 3.968064 3.885817 4.275340 4.566437 4.387422 15 H 2.416827 2.887278 3.396098 3.314733 2.752349 16 C 4.183955 2.983531 2.636672 3.786623 4.542950 17 C 3.780542 2.631964 2.986027 4.182239 4.537933 18 H 2.948393 2.558720 3.665128 4.450478 4.097759 19 H 4.463013 3.667007 2.561781 2.962457 4.115766 20 H 4.490420 3.264971 3.772240 5.091071 5.410824 21 H 5.091696 3.768421 3.270398 4.499473 5.417170 22 H 2.248940 1.092659 2.233686 3.345577 3.342413 23 H 3.346246 2.234161 1.092498 2.249406 3.343294 6 7 8 9 10 6 O 0.000000 7 O 4.437349 0.000000 8 C 3.470329 4.347640 0.000000 9 C 3.376028 4.843895 1.489764 0.000000 10 C 4.831145 3.368057 2.519177 2.711346 0.000000 11 C 4.329385 3.477837 1.522000 2.519201 1.489929 12 H 4.298446 5.349898 1.126209 2.118004 3.258129 13 H 2.687251 4.189220 1.124027 2.154146 3.295142 14 H 5.332174 4.301299 2.170895 3.259334 2.117931 15 H 4.159743 2.700513 2.179631 3.294118 2.154280 16 C 4.529923 5.166063 2.495230 1.394434 2.394313 17 C 5.164977 4.522248 2.889070 2.393649 1.394427 18 H 5.590363 3.101085 3.506711 3.802237 1.102275 19 H 3.117029 5.604872 2.206175 1.102218 3.801551 20 H 6.112565 5.114394 3.983359 3.394246 2.173622 21 H 5.127478 6.111451 3.472034 2.172781 3.395533 22 H 4.532807 2.931980 4.057812 3.629391 2.424074 23 H 2.933063 4.533086 3.511673 2.423043 3.629820 11 12 13 14 15 11 C 0.000000 12 H 2.170217 0.000000 13 H 2.180005 1.800546 0.000000 14 H 1.126150 2.262179 2.902888 0.000000 15 H 1.124024 2.902774 2.291834 1.800504 0.000000 16 C 2.890338 2.976900 3.395753 3.468508 3.838081 17 C 2.494655 3.465528 3.837928 2.976528 3.395262 18 H 2.205407 4.213618 4.170198 2.590277 2.488700 19 H 3.506822 2.594006 2.487838 4.216178 4.168257 20 H 3.471902 4.492253 4.935251 3.810606 4.313873 21 H 3.984851 3.811128 4.313248 4.496240 4.935262 22 H 3.516934 5.078970 4.426526 4.439452 3.662623 23 H 4.053505 4.435900 3.654085 5.076609 4.417544 16 17 18 19 20 16 C 0.000000 17 C 1.396617 0.000000 18 H 3.397417 2.172683 0.000000 19 H 2.172460 3.396618 4.882985 0.000000 20 H 2.170053 1.099435 2.517779 4.310311 0.000000 21 H 1.099478 2.171729 4.311991 2.516159 2.508894 22 H 3.274346 2.640272 2.507956 4.405017 2.894400 23 H 2.645235 3.281439 4.408734 2.501200 3.897927 21 22 23 21 H 0.000000 22 H 3.887286 0.000000 23 H 2.901149 2.692584 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 -1.430439 -1.136422 -0.236773 2 6 0 -0.292984 -0.706528 -1.096662 3 6 0 -0.289176 0.703517 -1.100196 4 6 0 -1.422161 1.142543 -0.239448 5 8 0 -2.080301 0.005496 0.272484 6 8 0 -1.879021 2.223512 0.096015 7 8 0 -1.895396 -2.213806 0.099306 8 6 0 0.972827 0.768143 1.434689 9 6 0 1.382535 1.352385 0.126944 10 6 0 1.362058 -1.358840 0.142136 11 6 0 0.960763 -0.753786 1.443197 12 1 0 1.702600 1.136291 2.209443 13 1 0 -0.034911 1.163028 1.737949 14 1 0 1.683628 -1.125771 2.222497 15 1 0 -0.053645 -1.128701 1.749539 16 6 0 2.311936 0.683803 -0.669081 17 6 0 2.302422 -0.712749 -0.659556 18 1 0 1.196654 -2.444461 0.046848 19 1 0 1.229576 2.438318 0.016308 20 1 0 2.909082 -1.276692 -1.382528 21 1 0 2.924335 1.232100 -1.399280 22 1 0 0.063091 -1.350344 -1.904508 23 1 0 0.070655 1.342223 -1.910213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203701 0.8799310 0.6748326 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4925728132 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.002813 0.000163 0.004559 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504132659070E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9989 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 0.000369824 -0.000463864 -0.000227716 2 6 -0.000287035 0.000657222 -0.000202109 3 6 -0.000619068 0.000550608 -0.000026951 4 6 0.000364411 -0.000317129 0.000081881 5 8 0.000248604 -0.000446241 0.000399741 6 8 0.000019384 -0.000026056 -0.000116644 7 8 0.000060043 -0.000110386 0.000119779 8 6 0.000025060 -0.000204575 0.000075395 9 6 0.000257846 0.000392326 -0.000194074 10 6 -0.000024934 0.000091684 0.000037388 11 6 0.000126934 0.000028294 -0.000031481 12 1 -0.000006483 0.000019807 -0.000011634 13 1 -0.000033292 -0.000015061 -0.000017900 14 1 -0.000021559 0.000004188 0.000091270 15 1 -0.000026312 0.000002735 -0.000004957 16 6 -0.000570229 0.000045599 0.000281720 17 6 0.000092746 -0.000291849 0.000002447 18 1 0.000094950 -0.000046397 -0.000006125 19 1 -0.000037733 -0.000086553 -0.000005709 20 1 0.000046830 0.000103109 -0.000162555 21 1 0.000059681 0.000056572 -0.000084967 22 1 -0.000078665 0.000000782 -0.000073252 23 1 -0.000061001 0.000055184 0.000076452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657222 RMS 0.000218558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000846544 RMS 0.000118475 Search for a saddle point. Step number 36 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 10 11 13 16 18 19 20 21 22 23 25 27 28 29 30 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07000 0.00191 0.00396 0.00688 0.00906 Eigenvalues --- 0.01010 0.01144 0.01332 0.01709 0.01991 Eigenvalues --- 0.02336 0.02356 0.02578 0.02649 0.03081 Eigenvalues --- 0.03265 0.03301 0.03649 0.04041 0.04274 Eigenvalues --- 0.04480 0.04622 0.04637 0.05417 0.05613 Eigenvalues --- 0.07217 0.07422 0.08088 0.08305 0.09227 Eigenvalues --- 0.09374 0.09888 0.11000 0.11204 0.12517 Eigenvalues --- 0.13767 0.15345 0.16812 0.17237 0.26372 Eigenvalues --- 0.26826 0.27503 0.29269 0.31327 0.32058 Eigenvalues --- 0.32387 0.33973 0.35973 0.36722 0.36945 Eigenvalues --- 0.37251 0.38734 0.39013 0.40075 0.40443 Eigenvalues --- 0.41014 0.42886 0.44935 0.47985 0.60187 Eigenvalues --- 0.78713 1.06716 1.08391 Eigenvectors required to have negative eigenvalues: R5 R8 R16 D80 D71 1 0.51970 0.50605 -0.17539 0.16197 -0.14956 D65 R23 D79 D11 D15 1 -0.14921 0.14710 0.14268 -0.13818 0.13774 RFO step: Lambda0=8.932161573D-09 Lambda=-1.49299228D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00373542 RMS(Int)= 0.00000625 Iteration 2 RMS(Cart)= 0.00000702 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81437 -0.00085 0.00000 -0.00250 -0.00250 2.81188 R2 2.66286 0.00012 0.00000 0.00142 0.00142 2.66428 R3 2.30662 -0.00016 0.00000 -0.00024 -0.00024 2.30638 R4 2.66462 0.00013 0.00000 0.00014 0.00014 2.66476 R5 4.09652 0.00000 0.00000 0.00428 0.00428 4.10080 R6 2.06483 -0.00002 0.00000 -0.00016 -0.00016 2.06467 R7 2.81391 -0.00081 0.00000 -0.00231 -0.00231 2.81160 R8 4.10620 -0.00008 0.00000 -0.00465 -0.00465 4.10155 R9 2.06452 -0.00002 0.00000 0.00020 0.00020 2.06472 R10 2.66451 -0.00035 0.00000 -0.00104 -0.00104 2.66347 R11 2.30651 -0.00012 0.00000 0.00000 0.00000 2.30651 R12 2.81525 -0.00011 0.00000 -0.00003 -0.00003 2.81521 R13 2.87616 -0.00001 0.00000 0.00012 0.00012 2.87629 R14 2.12823 -0.00001 0.00000 -0.00010 -0.00010 2.12812 R15 2.12410 -0.00001 0.00000 -0.00006 -0.00006 2.12404 R16 2.63510 -0.00020 0.00000 -0.00010 -0.00010 2.63499 R17 2.08289 -0.00002 0.00000 0.00004 0.00004 2.08293 R18 2.81556 0.00001 0.00000 -0.00035 -0.00035 2.81521 R19 2.63509 -0.00005 0.00000 0.00011 0.00011 2.63520 R20 2.08300 0.00001 0.00000 -0.00001 -0.00001 2.08299 R21 2.12811 -0.00002 0.00000 0.00000 0.00000 2.12811 R22 2.12410 0.00001 0.00000 -0.00002 -0.00002 2.12408 R23 2.63922 0.00009 0.00000 0.00033 0.00033 2.63955 R24 2.07771 -0.00003 0.00000 0.00001 0.00001 2.07773 R25 2.07763 0.00006 0.00000 0.00012 0.00012 2.07775 A1 1.90389 -0.00023 0.00000 -0.00084 -0.00085 1.90305 A2 2.35278 0.00005 0.00000 0.00109 0.00109 2.35386 A3 2.02651 0.00017 0.00000 -0.00024 -0.00024 2.02627 A4 1.86728 0.00002 0.00000 -0.00017 -0.00017 1.86711 A5 1.73787 -0.00005 0.00000 0.00036 0.00036 1.73823 A6 2.10097 -0.00002 0.00000 0.00022 0.00022 2.10119 A7 1.87578 -0.00002 0.00000 -0.00066 -0.00067 1.87512 A8 2.19751 0.00004 0.00000 0.00169 0.00169 2.19920 A9 1.56719 0.00000 0.00000 -0.00284 -0.00283 1.56436 A10 1.86641 0.00019 0.00000 0.00125 0.00125 1.86767 A11 1.87473 -0.00001 0.00000 0.00041 0.00041 1.87514 A12 2.19861 -0.00002 0.00000 -0.00003 -0.00003 2.19857 A13 1.74252 -0.00012 0.00000 -0.00479 -0.00478 1.73773 A14 2.10229 -0.00014 0.00000 -0.00084 -0.00084 2.10145 A15 1.56154 0.00005 0.00000 0.00287 0.00287 1.56441 A16 1.90420 -0.00022 0.00000 -0.00114 -0.00115 1.90306 A17 2.35293 0.00014 0.00000 0.00091 0.00091 2.35384 A18 2.02605 0.00008 0.00000 0.00024 0.00024 2.02629 A19 1.88286 0.00025 0.00000 0.00086 0.00085 1.88371 A20 1.98148 -0.00004 0.00000 -0.00034 -0.00034 1.98114 A21 1.87284 0.00004 0.00000 0.00008 0.00009 1.87293 A22 1.92370 0.00002 0.00000 0.00032 0.00032 1.92402 A23 1.90516 0.00000 0.00000 -0.00009 -0.00009 1.90507 A24 1.92057 0.00000 0.00000 -0.00028 -0.00028 1.92029 A25 1.85512 -0.00002 0.00000 0.00035 0.00035 1.85547 A26 1.73864 0.00004 0.00000 0.00387 0.00387 1.74251 A27 1.61802 0.00005 0.00000 0.00067 0.00067 1.61869 A28 1.70193 -0.00001 0.00000 0.00005 0.00005 1.70198 A29 2.09022 -0.00005 0.00000 -0.00159 -0.00159 2.08863 A30 2.02231 0.00003 0.00000 -0.00001 -0.00002 2.02229 A31 2.10316 -0.00001 0.00000 -0.00018 -0.00018 2.10298 A32 1.74283 -0.00004 0.00000 -0.00096 -0.00097 1.74186 A33 1.61771 0.00006 0.00000 0.00104 0.00104 1.61875 A34 1.70359 -0.00001 0.00000 -0.00052 -0.00052 1.70307 A35 2.08923 -0.00003 0.00000 0.00006 0.00006 2.08929 A36 2.02087 0.00006 0.00000 0.00131 0.00131 2.02218 A37 2.10346 -0.00004 0.00000 -0.00125 -0.00125 2.10222 A38 1.98129 0.00005 0.00000 -0.00006 -0.00006 1.98122 A39 1.90613 -0.00007 0.00000 -0.00111 -0.00111 1.90502 A40 1.92006 -0.00003 0.00000 0.00021 0.00021 1.92027 A41 1.87262 0.00002 0.00000 0.00047 0.00047 1.87309 A42 1.92369 0.00001 0.00000 0.00045 0.00045 1.92414 A43 1.85513 0.00001 0.00000 0.00002 0.00002 1.85515 A44 2.06123 0.00014 0.00000 0.00041 0.00041 2.06164 A45 2.10745 -0.00001 0.00000 0.00052 0.00051 2.10796 A46 2.10248 -0.00015 0.00000 -0.00143 -0.00144 2.10105 A47 2.06216 -0.00014 0.00000 -0.00101 -0.00101 2.06115 A48 2.10890 -0.00010 0.00000 -0.00150 -0.00150 2.10741 A49 2.09980 0.00023 0.00000 0.00227 0.00227 2.10207 D1 -0.01116 0.00001 0.00000 -0.00075 -0.00075 -0.01191 D2 1.93858 -0.00002 0.00000 -0.00138 -0.00139 1.93719 D3 -2.67905 -0.00006 0.00000 -0.00447 -0.00447 -2.68352 D4 3.12700 0.00004 0.00000 -0.00208 -0.00208 3.12493 D5 -1.20645 0.00001 0.00000 -0.00271 -0.00271 -1.20916 D6 0.45911 -0.00003 0.00000 -0.00580 -0.00579 0.45331 D7 0.01536 0.00001 0.00000 0.00261 0.00261 0.01797 D8 -3.12352 -0.00001 0.00000 0.00366 0.00366 -3.11986 D9 0.00260 -0.00002 0.00000 -0.00129 -0.00129 0.00131 D10 1.86003 -0.00009 0.00000 -0.00599 -0.00599 1.85405 D11 -2.63499 -0.00004 0.00000 -0.00187 -0.00187 -2.63686 D12 -1.85039 0.00004 0.00000 -0.00135 -0.00135 -1.85174 D13 0.00704 -0.00003 0.00000 -0.00605 -0.00605 0.00099 D14 1.79520 0.00002 0.00000 -0.00193 -0.00193 1.79327 D15 2.63681 0.00003 0.00000 0.00213 0.00213 2.63895 D16 -1.78894 -0.00003 0.00000 -0.00257 -0.00256 -1.79150 D17 -0.00078 0.00002 0.00000 0.00155 0.00156 0.00078 D18 -0.87715 -0.00002 0.00000 0.00527 0.00527 -0.87187 D19 -2.98505 0.00001 0.00000 0.00512 0.00512 -2.97993 D20 1.18145 0.00004 0.00000 0.00626 0.00626 1.18771 D21 1.06590 -0.00002 0.00000 0.00503 0.00503 1.07093 D22 -1.04201 0.00000 0.00000 0.00488 0.00487 -1.03713 D23 3.12450 0.00003 0.00000 0.00602 0.00602 3.13052 D24 -2.98571 0.00001 0.00000 0.00557 0.00557 -2.98015 D25 1.18956 0.00003 0.00000 0.00541 0.00541 1.19498 D26 -0.92712 0.00007 0.00000 0.00656 0.00656 -0.92056 D27 0.00675 0.00003 0.00000 0.00295 0.00295 0.00970 D28 -3.13128 -0.00001 0.00000 0.00182 0.00181 -3.12947 D29 -1.94341 0.00003 0.00000 0.00401 0.00402 -1.93940 D30 1.20173 -0.00001 0.00000 0.00288 0.00289 1.20462 D31 2.67778 0.00008 0.00000 0.00372 0.00372 2.68150 D32 -0.46026 0.00003 0.00000 0.00259 0.00259 -0.45767 D33 -1.07795 -0.00001 0.00000 0.00578 0.00578 -1.07217 D34 1.03039 -0.00004 0.00000 0.00491 0.00491 1.03530 D35 -3.13659 -0.00005 0.00000 0.00485 0.00485 -3.13173 D36 0.86571 0.00014 0.00000 0.00534 0.00534 0.87105 D37 2.97404 0.00011 0.00000 0.00447 0.00447 2.97851 D38 -1.19293 0.00010 0.00000 0.00441 0.00441 -1.18852 D39 2.97495 -0.00001 0.00000 0.00460 0.00460 2.97956 D40 -1.19990 -0.00004 0.00000 0.00373 0.00373 -1.19617 D41 0.91631 -0.00004 0.00000 0.00368 0.00367 0.91999 D42 -0.01374 -0.00002 0.00000 -0.00342 -0.00342 -0.01715 D43 3.12505 0.00001 0.00000 -0.00252 -0.00252 3.12253 D44 1.15123 0.00001 0.00000 -0.00130 -0.00130 1.14993 D45 -0.57219 -0.00006 0.00000 -0.00402 -0.00402 -0.57621 D46 2.95364 0.00003 0.00000 0.00084 0.00084 2.95448 D47 -3.02530 0.00001 0.00000 -0.00157 -0.00157 -3.02687 D48 1.53446 -0.00006 0.00000 -0.00429 -0.00428 1.53018 D49 -1.22289 0.00003 0.00000 0.00057 0.00057 -1.22231 D50 -1.01237 0.00003 0.00000 -0.00093 -0.00093 -1.01331 D51 -2.73580 -0.00004 0.00000 -0.00365 -0.00365 -2.73945 D52 0.79004 0.00005 0.00000 0.00121 0.00121 0.79125 D53 0.00072 0.00003 0.00000 0.00184 0.00184 0.00255 D54 2.08933 0.00004 0.00000 0.00162 0.00162 2.09095 D55 -2.16404 0.00000 0.00000 0.00113 0.00113 -2.16291 D56 -2.08763 0.00001 0.00000 0.00201 0.00201 -2.08562 D57 0.00098 0.00002 0.00000 0.00180 0.00180 0.00278 D58 2.03080 -0.00002 0.00000 0.00130 0.00130 2.03210 D59 2.16602 0.00003 0.00000 0.00180 0.00180 2.16782 D60 -2.02855 0.00004 0.00000 0.00158 0.00158 -2.02697 D61 0.00126 0.00000 0.00000 0.00109 0.00109 0.00235 D62 -1.19642 0.00002 0.00000 -0.00011 -0.00011 -1.19653 D63 1.77993 -0.00006 0.00000 -0.00369 -0.00369 1.77625 D64 0.59586 0.00009 0.00000 0.00452 0.00452 0.60038 D65 -2.71097 0.00001 0.00000 0.00094 0.00094 -2.71004 D66 -2.94796 0.00001 0.00000 -0.00055 -0.00055 -2.94851 D67 0.02839 -0.00008 0.00000 -0.00413 -0.00413 0.02426 D68 -1.15323 -0.00002 0.00000 -0.00018 -0.00018 -1.15342 D69 3.02236 0.00002 0.00000 0.00092 0.00092 3.02328 D70 1.00955 -0.00001 0.00000 0.00039 0.00039 1.00995 D71 0.57210 0.00003 0.00000 0.00048 0.00048 0.57258 D72 -1.53549 0.00007 0.00000 0.00159 0.00159 -1.53391 D73 2.73489 0.00004 0.00000 0.00106 0.00106 2.73595 D74 -2.95939 0.00000 0.00000 0.00055 0.00055 -2.95885 D75 1.21620 0.00004 0.00000 0.00165 0.00165 1.21785 D76 -0.79660 0.00001 0.00000 0.00112 0.00112 -0.79548 D77 1.19685 -0.00001 0.00000 -0.00063 -0.00063 1.19622 D78 -1.77723 0.00002 0.00000 0.00072 0.00072 -1.77651 D79 -0.59995 0.00000 0.00000 -0.00014 -0.00014 -0.60009 D80 2.70916 0.00002 0.00000 0.00121 0.00121 2.71036 D81 2.95020 0.00001 0.00000 -0.00080 -0.00080 2.94940 D82 -0.02388 0.00003 0.00000 0.00055 0.00055 -0.02333 D83 0.00310 -0.00003 0.00000 -0.00246 -0.00246 0.00064 D84 2.97809 -0.00009 0.00000 -0.00417 -0.00418 2.97391 D85 -2.97374 0.00004 0.00000 0.00092 0.00092 -2.97283 D86 0.00124 -0.00002 0.00000 -0.00080 -0.00080 0.00044 Item Value Threshold Converged? Maximum Force 0.000847 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.013501 0.001800 NO RMS Displacement 0.003736 0.001200 NO Predicted change in Energy=-7.469718D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082822 1.263498 -1.142306 2 6 0 0.994185 0.166795 -0.717163 3 6 0 0.998394 0.158265 0.692934 4 6 0 0.088439 1.248221 1.137490 5 8 0 -0.456082 1.883739 0.003400 6 8 0 -0.265564 1.686377 2.220285 7 8 0 -0.274411 1.718157 -2.217134 8 6 0 -1.481919 -1.212892 0.749040 9 6 0 -0.158106 -1.561994 1.336402 10 6 0 -0.167701 -1.544143 -1.374302 11 6 0 -1.486781 -1.200981 -0.772972 12 1 0 -2.223058 -1.977797 1.114902 13 1 0 -1.832406 -0.220192 1.142820 14 1 0 -2.232402 -1.958050 -1.145945 15 1 0 -1.837393 -0.201406 -1.148908 16 6 0 0.677972 -2.457408 0.670446 17 6 0 0.672877 -2.448644 -0.726309 18 1 0 -0.075252 -1.374503 -2.459510 19 1 0 -0.057558 -1.405137 2.422778 20 1 0 1.423844 -3.020953 -1.289694 21 1 0 1.433697 -3.036708 1.220134 22 1 0 1.815343 -0.151397 -1.363825 23 1 0 1.824032 -0.167212 1.330251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487981 0.000000 3 C 2.329790 1.410129 0.000000 4 C 2.279854 2.330149 1.487835 0.000000 5 O 1.409879 2.360166 2.359708 1.409450 0.000000 6 O 3.406937 3.539025 2.503102 1.220551 2.233793 7 O 1.220485 2.503192 3.538615 3.406758 2.234097 8 C 3.486848 3.191298 2.834638 2.945165 3.346259 9 C 3.766357 2.921236 2.170446 2.828013 3.706583 10 C 2.828326 2.170050 2.920862 3.764572 3.705617 11 C 2.945118 2.833570 3.189440 3.482782 3.343739 12 H 4.573627 4.278597 3.888260 3.968717 4.389658 13 H 3.330351 3.405718 2.891204 2.417832 2.760267 14 H 3.967196 3.887118 4.277653 4.569524 4.385846 15 H 2.415204 2.887873 3.400505 3.322327 2.753844 16 C 4.181557 2.985279 2.635322 3.781186 4.536143 17 C 3.781695 2.635118 2.985998 4.181163 4.536140 18 H 2.952806 2.560287 3.666060 4.454648 4.102085 19 H 4.455462 3.665565 2.559614 2.951879 4.102307 20 H 4.491835 3.267130 3.770842 5.089241 5.409456 21 H 5.088985 3.769447 3.267305 4.491900 5.409484 22 H 2.247805 1.092574 2.234626 3.346297 3.342223 23 H 3.345487 2.234303 1.092605 2.247863 3.341535 6 7 8 9 10 6 O 0.000000 7 O 4.437542 0.000000 8 C 3.471289 4.341349 0.000000 9 C 3.368191 4.837410 1.489747 0.000000 10 C 4.833931 3.371105 2.519023 2.710780 0.000000 11 C 4.334489 3.475171 1.522066 2.518961 1.489742 12 H 4.298816 5.344134 1.126153 2.118013 3.257098 13 H 2.692755 4.180172 1.123992 2.154341 3.295451 14 H 5.336835 4.300660 2.170127 3.259082 2.118126 15 H 4.169632 2.696060 2.179833 3.293625 2.154441 16 C 4.523629 5.165316 2.494018 1.394378 2.393786 17 C 5.163476 4.525720 2.889097 2.394046 1.394485 18 H 5.595149 3.108530 3.507082 3.801443 1.102270 19 H 3.105113 5.597390 2.206165 1.102237 3.801220 20 H 6.110074 5.118923 3.983588 3.395218 2.172819 21 H 5.118137 6.110744 3.471175 2.173049 3.394603 22 H 4.533589 2.930945 4.057451 3.629809 2.423286 23 H 2.931615 4.532330 3.515760 2.423702 3.630089 11 12 13 14 15 11 C 0.000000 12 H 2.170164 0.000000 13 H 2.179831 1.800712 0.000000 14 H 1.126150 2.260953 2.901482 0.000000 15 H 1.124014 2.903298 2.291810 1.800511 0.000000 16 C 2.889329 2.973809 3.395626 3.466830 3.837532 17 C 2.494587 3.463841 3.838761 2.976142 3.395603 18 H 2.206114 4.213485 4.170948 2.592157 2.489774 19 H 3.506733 2.593813 2.488468 4.215620 4.168180 20 H 3.471461 4.491119 4.936046 3.810323 4.313390 21 H 3.983913 3.808442 4.313488 4.494677 4.934707 22 H 3.514934 5.078239 4.426520 4.437985 3.659395 23 H 4.056317 4.438866 3.661623 5.078711 4.421926 16 17 18 19 20 16 C 0.000000 17 C 1.396791 0.000000 18 H 3.396565 2.171972 0.000000 19 H 2.172314 3.396938 4.882417 0.000000 20 H 2.171648 1.099496 2.515264 4.311364 0.000000 21 H 1.099485 2.171015 4.310410 2.516390 2.509897 22 H 3.278652 2.643672 2.504170 4.406585 2.897088 23 H 2.644579 3.280172 4.407621 2.503290 3.894625 21 22 23 21 H 0.000000 22 H 3.891982 0.000000 23 H 2.898016 2.694136 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 -1.426617 -1.138807 -0.237407 2 6 0 -0.293026 -0.706400 -1.098850 3 6 0 -0.291759 0.703728 -1.100588 4 6 0 -1.423136 1.141044 -0.238966 5 8 0 -2.076070 0.002729 0.275296 6 8 0 -1.882194 2.220935 0.096959 7 8 0 -1.890918 -2.216598 0.097818 8 6 0 0.968302 0.762721 1.437903 9 6 0 1.372374 1.354161 0.131660 10 6 0 1.368420 -1.356613 0.136439 11 6 0 0.964219 -0.759338 1.439979 12 1 0 1.697817 1.131290 2.212619 13 1 0 -0.040961 1.150727 1.744821 14 1 0 1.689607 -1.129642 2.217732 15 1 0 -0.047856 -1.141073 1.745576 16 6 0 2.307310 0.694308 -0.665072 17 6 0 2.305699 -0.702479 -0.662439 18 1 0 1.208754 -2.442529 0.034985 19 1 0 1.214376 2.439876 0.025897 20 1 0 2.913553 -1.261590 -1.388250 21 1 0 2.916484 1.248300 -1.393679 22 1 0 0.064497 -1.349988 -1.906122 23 1 0 0.066465 1.344144 -1.910112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200655 0.8808760 0.6754337 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5648377158 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001255 -0.000096 -0.001248 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504189557240E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 0.9989 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 -0.000051479 0.000198246 0.000162813 2 6 0.000020804 -0.000100249 -0.000062094 3 6 0.000190418 -0.000336264 0.000084722 4 6 -0.000136510 0.000079821 0.000025619 5 8 -0.000064075 0.000136886 -0.000240937 6 8 0.000011942 0.000003624 0.000036839 7 8 -0.000083848 -0.000028358 -0.000041851 8 6 0.000030008 0.000050986 0.000001467 9 6 0.000037831 0.000037174 -0.000005494 10 6 0.000051856 -0.000029335 -0.000058167 11 6 0.000001042 -0.000007215 -0.000002884 12 1 -0.000012059 0.000018386 0.000020758 13 1 -0.000018276 0.000007251 0.000004817 14 1 -0.000005936 0.000001136 -0.000014032 15 1 -0.000014546 -0.000006682 -0.000009552 16 6 0.000113799 -0.000101375 -0.000113735 17 6 -0.000100787 0.000077894 0.000083713 18 1 -0.000016275 0.000039366 0.000006049 19 1 -0.000013926 -0.000025058 0.000007463 20 1 0.000012628 0.000000089 0.000068078 21 1 0.000004572 0.000013073 0.000019871 22 1 0.000043150 -0.000004495 0.000035549 23 1 -0.000000333 -0.000024900 -0.000009013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336264 RMS 0.000080178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255078 RMS 0.000039933 Search for a saddle point. Step number 37 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 10 11 13 16 18 19 20 21 22 23 25 27 28 29 30 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07047 0.00186 0.00299 0.00742 0.00801 Eigenvalues --- 0.01006 0.01202 0.01323 0.01649 0.01994 Eigenvalues --- 0.02302 0.02343 0.02592 0.02657 0.03081 Eigenvalues --- 0.03265 0.03310 0.03651 0.04036 0.04267 Eigenvalues --- 0.04482 0.04618 0.04637 0.05438 0.05610 Eigenvalues --- 0.07226 0.07434 0.08089 0.08308 0.09250 Eigenvalues --- 0.09460 0.09861 0.11008 0.11206 0.12519 Eigenvalues --- 0.13733 0.15451 0.16953 0.17287 0.26371 Eigenvalues --- 0.26889 0.27525 0.29291 0.31331 0.32058 Eigenvalues --- 0.32381 0.33984 0.35983 0.36723 0.37126 Eigenvalues --- 0.37349 0.38757 0.39013 0.40203 0.40521 Eigenvalues --- 0.41075 0.43177 0.44909 0.48007 0.60184 Eigenvalues --- 0.78689 1.06716 1.08410 Eigenvectors required to have negative eigenvalues: R5 R8 R16 D80 D71 1 -0.52071 -0.50884 0.17466 -0.16113 0.15006 D65 R23 D79 D11 D64 1 0.14897 -0.14691 -0.14303 0.13707 0.13590 RFO step: Lambda0=3.217752548D-08 Lambda=-2.06710449D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00170606 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81188 0.00021 0.00000 0.00049 0.00049 2.81237 R2 2.66428 -0.00010 0.00000 -0.00054 -0.00054 2.66375 R3 2.30638 0.00005 0.00000 0.00012 0.00012 2.30651 R4 2.66476 0.00001 0.00000 -0.00006 -0.00006 2.66470 R5 4.10080 -0.00004 0.00000 0.00137 0.00137 4.10217 R6 2.06467 0.00001 0.00000 -0.00002 -0.00002 2.06464 R7 2.81160 0.00026 0.00000 0.00109 0.00109 2.81269 R8 4.10155 -0.00007 0.00000 -0.00114 -0.00114 4.10041 R9 2.06472 0.00000 0.00000 -0.00008 -0.00008 2.06465 R10 2.66347 0.00018 0.00000 0.00049 0.00049 2.66396 R11 2.30651 0.00003 0.00000 -0.00004 -0.00004 2.30646 R12 2.81521 0.00003 0.00000 0.00014 0.00014 2.81536 R13 2.87629 0.00002 0.00000 0.00020 0.00020 2.87648 R14 2.12812 0.00000 0.00000 0.00004 0.00004 2.12816 R15 2.12404 0.00001 0.00000 0.00003 0.00003 2.12407 R16 2.63499 0.00005 0.00000 0.00004 0.00004 2.63503 R17 2.08293 0.00000 0.00000 0.00005 0.00005 2.08298 R18 2.81521 0.00000 0.00000 0.00014 0.00014 2.81534 R19 2.63520 0.00002 0.00000 -0.00021 -0.00021 2.63498 R20 2.08299 0.00000 0.00000 -0.00004 -0.00004 2.08295 R21 2.12811 0.00001 0.00000 0.00002 0.00002 2.12813 R22 2.12408 0.00000 0.00000 -0.00002 -0.00002 2.12406 R23 2.63955 -0.00008 0.00000 -0.00016 -0.00016 2.63940 R24 2.07773 0.00001 0.00000 -0.00001 -0.00001 2.07771 R25 2.07775 -0.00003 0.00000 -0.00004 -0.00004 2.07771 A1 1.90305 0.00008 0.00000 0.00043 0.00043 1.90348 A2 2.35386 -0.00003 0.00000 -0.00048 -0.00048 2.35338 A3 2.02627 -0.00005 0.00000 0.00005 0.00005 2.02632 A4 1.86711 0.00001 0.00000 0.00016 0.00016 1.86727 A5 1.73823 0.00000 0.00000 0.00059 0.00059 1.73881 A6 2.10119 0.00002 0.00000 0.00067 0.00067 2.10186 A7 1.87512 -0.00002 0.00000 -0.00029 -0.00029 1.87483 A8 2.19920 -0.00003 0.00000 -0.00064 -0.00064 2.19856 A9 1.56436 0.00001 0.00000 -0.00053 -0.00053 1.56383 A10 1.86767 -0.00008 0.00000 -0.00053 -0.00053 1.86714 A11 1.87514 0.00003 0.00000 0.00027 0.00027 1.87541 A12 2.19857 0.00002 0.00000 0.00026 0.00026 2.19883 A13 1.73773 0.00003 0.00000 -0.00038 -0.00038 1.73735 A14 2.10145 0.00005 0.00000 0.00013 0.00013 2.10158 A15 1.56441 -0.00002 0.00000 0.00037 0.00037 1.56478 A16 1.90306 0.00005 0.00000 0.00031 0.00031 1.90336 A17 2.35384 -0.00005 0.00000 -0.00033 -0.00033 2.35351 A18 2.02629 0.00000 0.00000 0.00002 0.00002 2.02631 A19 1.88371 -0.00007 0.00000 -0.00035 -0.00035 1.88336 A20 1.98114 0.00000 0.00000 0.00011 0.00011 1.98125 A21 1.87293 -0.00001 0.00000 -0.00009 -0.00009 1.87284 A22 1.92402 0.00001 0.00000 0.00045 0.00045 1.92447 A23 1.90507 0.00001 0.00000 -0.00013 -0.00013 1.90494 A24 1.92029 0.00000 0.00000 0.00012 0.00012 1.92041 A25 1.85547 -0.00001 0.00000 -0.00051 -0.00051 1.85496 A26 1.74251 -0.00001 0.00000 0.00016 0.00016 1.74267 A27 1.61869 0.00000 0.00000 -0.00019 -0.00019 1.61851 A28 1.70198 0.00002 0.00000 0.00110 0.00110 1.70308 A29 2.08863 0.00002 0.00000 0.00037 0.00037 2.08900 A30 2.02229 -0.00002 0.00000 -0.00047 -0.00047 2.02182 A31 2.10298 0.00000 0.00000 -0.00032 -0.00032 2.10266 A32 1.74186 0.00001 0.00000 -0.00023 -0.00023 1.74163 A33 1.61875 -0.00001 0.00000 -0.00007 -0.00007 1.61868 A34 1.70307 -0.00001 0.00000 -0.00039 -0.00039 1.70268 A35 2.08929 -0.00001 0.00000 -0.00008 -0.00008 2.08921 A36 2.02218 -0.00001 0.00000 -0.00009 -0.00009 2.02210 A37 2.10222 0.00003 0.00000 0.00044 0.00044 2.10266 A38 1.98122 -0.00002 0.00000 -0.00025 -0.00025 1.98097 A39 1.90502 0.00001 0.00000 0.00022 0.00022 1.90524 A40 1.92027 0.00001 0.00000 0.00011 0.00011 1.92038 A41 1.87309 0.00001 0.00000 -0.00002 -0.00002 1.87306 A42 1.92414 0.00000 0.00000 0.00005 0.00005 1.92419 A43 1.85515 -0.00001 0.00000 -0.00010 -0.00010 1.85506 A44 2.06164 -0.00005 0.00000 -0.00046 -0.00046 2.06118 A45 2.10796 0.00000 0.00000 -0.00021 -0.00021 2.10776 A46 2.10105 0.00005 0.00000 0.00059 0.00059 2.10163 A47 2.06115 0.00007 0.00000 0.00054 0.00054 2.06169 A48 2.10741 0.00003 0.00000 0.00060 0.00060 2.10801 A49 2.10207 -0.00010 0.00000 -0.00115 -0.00115 2.10092 D1 -0.01191 0.00001 0.00000 0.00172 0.00172 -0.01019 D2 1.93719 0.00000 0.00000 0.00169 0.00168 1.93887 D3 -2.68352 0.00002 0.00000 0.00156 0.00156 -2.68196 D4 3.12493 0.00004 0.00000 0.00363 0.00363 3.12856 D5 -1.20916 0.00002 0.00000 0.00360 0.00360 -1.20556 D6 0.45331 0.00004 0.00000 0.00347 0.00347 0.45679 D7 0.01797 -0.00001 0.00000 -0.00131 -0.00131 0.01667 D8 -3.11986 -0.00003 0.00000 -0.00282 -0.00282 -3.12268 D9 0.00131 -0.00001 0.00000 -0.00140 -0.00140 -0.00009 D10 1.85405 -0.00001 0.00000 -0.00195 -0.00195 1.85210 D11 -2.63686 -0.00001 0.00000 -0.00111 -0.00111 -2.63797 D12 -1.85174 -0.00001 0.00000 -0.00201 -0.00201 -1.85376 D13 0.00099 -0.00001 0.00000 -0.00256 -0.00256 -0.00156 D14 1.79327 -0.00001 0.00000 -0.00172 -0.00172 1.79155 D15 2.63895 0.00000 0.00000 -0.00076 -0.00076 2.63818 D16 -1.79150 0.00001 0.00000 -0.00131 -0.00131 -1.79281 D17 0.00078 0.00001 0.00000 -0.00047 -0.00047 0.00031 D18 -0.87187 0.00001 0.00000 0.00191 0.00191 -0.86997 D19 -2.97993 0.00003 0.00000 0.00204 0.00204 -2.97789 D20 1.18771 0.00000 0.00000 0.00166 0.00166 1.18937 D21 1.07093 0.00002 0.00000 0.00223 0.00223 1.07316 D22 -1.03713 0.00004 0.00000 0.00237 0.00237 -1.03477 D23 3.13052 0.00001 0.00000 0.00198 0.00198 3.13250 D24 -2.98015 -0.00001 0.00000 0.00127 0.00127 -2.97888 D25 1.19498 0.00001 0.00000 0.00141 0.00141 1.19639 D26 -0.92056 -0.00002 0.00000 0.00102 0.00102 -0.91954 D27 0.00970 0.00001 0.00000 0.00065 0.00065 0.01035 D28 -3.12947 0.00002 0.00000 0.00114 0.00114 -3.12833 D29 -1.93940 -0.00001 0.00000 0.00067 0.00067 -1.93872 D30 1.20462 0.00000 0.00000 0.00116 0.00116 1.20578 D31 2.68150 -0.00001 0.00000 0.00044 0.00044 2.68193 D32 -0.45767 0.00000 0.00000 0.00092 0.00092 -0.45675 D33 -1.07217 0.00001 0.00000 0.00203 0.00203 -1.07014 D34 1.03530 0.00002 0.00000 0.00239 0.00239 1.03769 D35 -3.13173 0.00002 0.00000 0.00219 0.00219 -3.12955 D36 0.87105 -0.00006 0.00000 0.00138 0.00138 0.87243 D37 2.97851 -0.00005 0.00000 0.00174 0.00174 2.98025 D38 -1.18852 -0.00005 0.00000 0.00153 0.00153 -1.18698 D39 2.97956 -0.00001 0.00000 0.00154 0.00154 2.98110 D40 -1.19617 0.00000 0.00000 0.00190 0.00190 -1.19426 D41 0.91999 0.00001 0.00000 0.00170 0.00170 0.92169 D42 -0.01715 0.00000 0.00000 0.00043 0.00043 -0.01673 D43 3.12253 0.00000 0.00000 0.00005 0.00005 3.12257 D44 1.14993 0.00000 0.00000 0.00140 0.00139 1.15133 D45 -0.57621 0.00001 0.00000 0.00142 0.00142 -0.57479 D46 2.95448 0.00001 0.00000 0.00261 0.00261 2.95709 D47 -3.02687 0.00001 0.00000 0.00124 0.00124 -3.02563 D48 1.53018 0.00002 0.00000 0.00126 0.00126 1.53144 D49 -1.22231 0.00001 0.00000 0.00245 0.00245 -1.21986 D50 -1.01331 -0.00001 0.00000 0.00082 0.00082 -1.01249 D51 -2.73945 0.00000 0.00000 0.00084 0.00084 -2.73860 D52 0.79125 0.00000 0.00000 0.00203 0.00203 0.79327 D53 0.00255 -0.00002 0.00000 -0.00202 -0.00202 0.00054 D54 2.09095 -0.00001 0.00000 -0.00206 -0.00206 2.08889 D55 -2.16291 -0.00001 0.00000 -0.00198 -0.00198 -2.16490 D56 -2.08562 -0.00001 0.00000 -0.00188 -0.00188 -2.08750 D57 0.00278 -0.00001 0.00000 -0.00192 -0.00192 0.00085 D58 2.03210 -0.00001 0.00000 -0.00185 -0.00185 2.03025 D59 2.16782 0.00000 0.00000 -0.00126 -0.00126 2.16656 D60 -2.02697 0.00001 0.00000 -0.00130 -0.00130 -2.02827 D61 0.00235 0.00000 0.00000 -0.00123 -0.00123 0.00113 D62 -1.19653 0.00001 0.00000 0.00005 0.00006 -1.19647 D63 1.77625 0.00001 0.00000 -0.00045 -0.00045 1.77579 D64 0.60038 -0.00001 0.00000 0.00020 0.00020 0.60057 D65 -2.71004 -0.00001 0.00000 -0.00031 -0.00031 -2.71035 D66 -2.94851 -0.00001 0.00000 -0.00107 -0.00107 -2.94958 D67 0.02426 -0.00001 0.00000 -0.00158 -0.00158 0.02268 D68 -1.15342 0.00000 0.00000 0.00128 0.00128 -1.15214 D69 3.02328 0.00000 0.00000 0.00117 0.00117 3.02445 D70 1.00995 0.00000 0.00000 0.00127 0.00127 1.01122 D71 0.57258 -0.00001 0.00000 0.00103 0.00103 0.57361 D72 -1.53391 -0.00002 0.00000 0.00092 0.00092 -1.53299 D73 2.73595 -0.00001 0.00000 0.00102 0.00102 2.73697 D74 -2.95885 0.00001 0.00000 0.00187 0.00187 -2.95697 D75 1.21785 0.00000 0.00000 0.00177 0.00177 1.21962 D76 -0.79548 0.00001 0.00000 0.00187 0.00187 -0.79361 D77 1.19622 0.00000 0.00000 0.00021 0.00021 1.19643 D78 -1.77651 0.00001 0.00000 0.00043 0.00043 -1.77609 D79 -0.60009 0.00000 0.00000 0.00054 0.00054 -0.59955 D80 2.71036 0.00001 0.00000 0.00076 0.00076 2.71112 D81 2.94940 -0.00001 0.00000 -0.00022 -0.00022 2.94918 D82 -0.02333 0.00000 0.00000 0.00000 0.00000 -0.02333 D83 0.00064 0.00000 0.00000 -0.00117 -0.00117 -0.00052 D84 2.97391 0.00000 0.00000 -0.00121 -0.00121 2.97270 D85 -2.97283 0.00000 0.00000 -0.00058 -0.00058 -2.97341 D86 0.00044 0.00001 0.00000 -0.00062 -0.00062 -0.00018 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.009325 0.001800 NO RMS Displacement 0.001706 0.001200 NO Predicted change in Energy=-1.017459D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081170 1.264177 -1.140735 2 6 0 0.993709 0.167421 -0.717340 3 6 0 0.999280 0.157382 0.692710 4 6 0 0.090139 1.248205 1.138731 5 8 0 -0.455572 1.884739 0.005461 6 8 0 -0.261834 1.686286 2.222193 7 8 0 -0.279345 1.717253 -2.215208 8 6 0 -1.481926 -1.211604 0.747824 9 6 0 -0.158501 -1.561377 1.335851 10 6 0 -0.167239 -1.544940 -1.374831 11 6 0 -1.486814 -1.201953 -0.774306 12 1 0 -2.223895 -1.975244 1.114712 13 1 0 -1.831987 -0.218204 1.140264 14 1 0 -2.231717 -1.960183 -1.146388 15 1 0 -1.838229 -0.203270 -1.151830 16 6 0 0.677673 -2.457431 0.670835 17 6 0 0.673287 -2.448601 -0.725838 18 1 0 -0.074177 -1.375142 -2.459939 19 1 0 -0.059168 -1.405228 2.422470 20 1 0 1.425437 -3.020749 -1.287769 21 1 0 1.432897 -3.036507 1.221434 22 1 0 1.814600 -0.150268 -1.364569 23 1 0 1.825183 -0.169127 1.329084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488242 0.000000 3 C 2.330116 1.410097 0.000000 4 C 2.279540 2.330136 1.488411 0.000000 5 O 1.409593 2.360517 2.360650 1.409709 0.000000 6 O 3.406628 3.538954 2.503453 1.220529 2.234015 7 O 1.220550 2.503249 3.538936 3.406675 2.233938 8 C 3.484166 3.190170 2.834351 2.945310 3.345422 9 C 3.764927 2.920946 2.169844 2.827442 3.705929 10 C 2.829779 2.170777 2.921197 3.766417 3.708240 11 C 2.945274 2.833977 3.190705 3.485652 3.346516 12 H 4.571019 4.277897 3.887806 3.968117 4.388266 13 H 3.325744 3.403521 2.890924 2.417628 2.757656 14 H 3.968120 3.887692 4.278517 4.572367 4.389177 15 H 2.416116 2.888956 3.403507 3.327470 2.758776 16 C 4.181862 2.986094 2.634608 3.780987 4.536674 17 C 3.782520 2.635585 2.984912 4.181274 4.537285 18 H 2.954731 2.560572 3.666079 4.456386 4.104934 19 H 4.454418 3.666085 2.560104 2.951437 4.101580 20 H 4.493246 3.267446 3.768876 5.088702 5.410587 21 H 5.089488 3.770528 3.266267 4.490946 5.409581 22 H 2.248452 1.092563 2.234232 3.346043 3.342442 23 H 3.346034 2.234382 1.092563 2.248431 3.342482 6 7 8 9 10 6 O 0.000000 7 O 4.437544 0.000000 8 C 3.472773 4.336354 0.000000 9 C 3.368025 4.834671 1.489823 0.000000 10 C 4.836151 3.370565 2.518964 2.710746 0.000000 11 C 4.338377 3.472167 1.522169 2.519200 1.489815 12 H 4.299186 5.338930 1.126175 2.118028 3.257732 13 H 2.695002 4.173234 1.124007 2.154744 3.295044 14 H 5.340835 4.298566 2.170391 3.258647 2.118179 15 H 4.176060 2.692452 2.179995 3.294617 2.154534 16 C 4.523249 5.164603 2.494370 1.394398 2.394006 17 C 5.163587 4.525491 2.889081 2.393658 1.394373 18 H 5.597314 3.108841 3.506886 3.801292 1.102249 19 H 3.104617 5.595214 2.205940 1.102265 3.801406 20 H 6.109247 5.120067 3.983643 3.394409 2.173064 21 H 5.116484 6.110689 3.471423 2.172935 3.394966 22 H 4.533142 2.931864 4.056566 3.629963 2.423407 23 H 2.931867 4.533153 3.515905 2.423511 3.629567 11 12 13 14 15 11 C 0.000000 12 H 2.170174 0.000000 13 H 2.180019 1.800398 0.000000 14 H 1.126161 2.261164 2.902249 0.000000 15 H 1.124004 2.902731 2.292151 1.800446 0.000000 16 C 2.889578 2.974664 3.396011 3.466137 3.838374 17 C 2.494497 3.464874 3.838411 2.975644 3.395688 18 H 2.206105 4.214207 4.170115 2.592811 2.489240 19 H 3.506975 2.592526 2.489169 4.214818 4.169579 20 H 3.471724 4.492507 4.935626 3.810454 4.313721 21 H 3.984129 3.809173 4.313802 4.493824 4.935574 22 H 3.514796 5.078072 4.424522 4.438026 3.659403 23 H 4.057130 4.438811 3.662369 5.078807 4.424555 16 17 18 19 20 16 C 0.000000 17 C 1.396708 0.000000 18 H 3.396819 2.172124 0.000000 19 H 2.172162 3.396610 4.882525 0.000000 20 H 2.170855 1.099477 2.516117 4.310433 0.000000 21 H 1.099478 2.171292 4.310906 2.515912 2.509264 22 H 3.280012 2.644411 2.503524 4.407675 2.897759 23 H 2.643181 3.278043 4.406669 2.504838 3.890946 21 22 23 21 H 0.000000 22 H 3.894032 0.000000 23 H 2.896091 2.693739 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 -1.425292 -1.139647 -0.238606 2 6 0 -0.292258 -0.704973 -1.100091 3 6 0 -0.291930 0.705124 -1.099855 4 6 0 -1.425019 1.139893 -0.238197 5 8 0 -2.077059 0.000037 0.274494 6 8 0 -1.885872 2.218860 0.098155 7 8 0 -1.886281 -2.218684 0.097417 8 6 0 0.965540 0.759461 1.439705 9 6 0 1.369354 1.355312 0.135302 10 6 0 1.371669 -1.355432 0.133003 11 6 0 0.966420 -0.762707 1.438377 12 1 0 1.693005 1.128542 2.216135 13 1 0 -0.045115 1.143616 1.746941 14 1 0 1.693564 -1.132621 2.214691 15 1 0 -0.044143 -1.148533 1.743807 16 6 0 2.306187 0.699917 -0.662912 17 6 0 2.307024 -0.696791 -0.664229 18 1 0 1.213812 -2.441291 0.028395 19 1 0 1.210091 2.441230 0.033284 20 1 0 2.915832 -1.251678 -1.392448 21 1 0 2.914204 1.257584 -1.389669 22 1 0 0.065988 -1.346623 -1.908570 23 1 0 0.066295 1.347116 -1.908072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200418 0.8808071 0.6754188 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5539522250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000870 0.000048 -0.000769 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504195293577E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9989 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 0.000021229 -0.000061208 -0.000065539 2 6 -0.000043746 -0.000028735 -0.000001767 3 6 -0.000176827 0.000142811 0.000075142 4 6 0.000042114 -0.000058148 -0.000046292 5 8 0.000091323 -0.000070521 0.000074682 6 8 0.000001246 -0.000012947 -0.000015900 7 8 0.000001278 -0.000001882 0.000013900 8 6 -0.000003607 -0.000022514 -0.000067268 9 6 -0.000086892 0.000008477 0.000085577 10 6 -0.000017780 0.000040887 -0.000011216 11 6 0.000085100 -0.000008667 0.000056785 12 1 -0.000001131 0.000002113 0.000010172 13 1 0.000044445 0.000009350 -0.000009396 14 1 0.000004360 0.000002771 0.000009518 15 1 0.000000824 -0.000000067 0.000001052 16 6 -0.000007240 0.000045091 -0.000019108 17 6 0.000032017 -0.000050493 -0.000017419 18 1 -0.000001352 0.000010661 0.000003387 19 1 0.000018035 0.000027696 -0.000002128 20 1 -0.000007308 0.000002382 -0.000040099 21 1 0.000005277 -0.000006162 -0.000017247 22 1 -0.000006927 0.000020911 -0.000024316 23 1 0.000005562 0.000008196 0.000007479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176827 RMS 0.000045235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154968 RMS 0.000024007 Search for a saddle point. Step number 38 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 10 11 13 16 18 19 20 21 22 23 25 27 28 29 30 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07019 -0.00202 0.00407 0.00792 0.00842 Eigenvalues --- 0.01022 0.01205 0.01318 0.01689 0.01992 Eigenvalues --- 0.02289 0.02333 0.02608 0.02680 0.03090 Eigenvalues --- 0.03264 0.03353 0.03677 0.04026 0.04262 Eigenvalues --- 0.04482 0.04615 0.04635 0.05455 0.05613 Eigenvalues --- 0.07243 0.07439 0.08093 0.08312 0.09256 Eigenvalues --- 0.09563 0.09863 0.11017 0.11226 0.12532 Eigenvalues --- 0.13657 0.15472 0.17076 0.17487 0.26381 Eigenvalues --- 0.26947 0.27538 0.29326 0.31369 0.32060 Eigenvalues --- 0.32391 0.34014 0.35997 0.36727 0.37154 Eigenvalues --- 0.37522 0.38864 0.39016 0.40257 0.40614 Eigenvalues --- 0.41194 0.43309 0.45002 0.48069 0.60195 Eigenvalues --- 0.78664 1.06722 1.08427 Eigenvectors required to have negative eigenvalues: R5 R8 R16 D80 D71 1 -0.51897 -0.51083 0.17334 -0.16016 0.15372 D65 R23 D79 D64 D11 1 0.14888 -0.14607 -0.14265 0.13701 0.13485 RFO step: Lambda0=2.219878979D-08 Lambda=-2.01802744D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08185637 RMS(Int)= 0.00267755 Iteration 2 RMS(Cart)= 0.00343609 RMS(Int)= 0.00068053 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00068052 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81237 -0.00009 0.00000 -0.00603 -0.00610 2.80627 R2 2.66375 0.00000 0.00000 0.00213 0.00224 2.66598 R3 2.30651 -0.00001 0.00000 -0.00109 -0.00109 2.30542 R4 2.66470 0.00005 0.00000 0.00279 0.00223 2.66693 R5 4.10217 -0.00005 0.00000 -0.02638 -0.02636 4.07581 R6 2.06464 0.00000 0.00000 0.00194 0.00194 2.06658 R7 2.81269 -0.00015 0.00000 -0.02629 -0.02630 2.78639 R8 4.10041 -0.00004 0.00000 0.04842 0.04817 4.14858 R9 2.06465 0.00001 0.00000 -0.00017 -0.00017 2.06447 R10 2.66396 -0.00008 0.00000 -0.00180 -0.00165 2.66231 R11 2.30646 -0.00002 0.00000 -0.00045 -0.00045 2.30601 R12 2.81536 -0.00005 0.00000 -0.00124 -0.00141 2.81394 R13 2.87648 -0.00004 0.00000 -0.00304 -0.00334 2.87315 R14 2.12816 0.00000 0.00000 -0.00160 -0.00160 2.12656 R15 2.12407 -0.00001 0.00000 0.00144 0.00144 2.12550 R16 2.63503 0.00005 0.00000 -0.00585 -0.00562 2.62941 R17 2.08298 0.00000 0.00000 0.00021 0.00021 2.08319 R18 2.81534 -0.00005 0.00000 -0.00451 -0.00457 2.81078 R19 2.63498 -0.00001 0.00000 -0.00108 -0.00065 2.63433 R20 2.08295 0.00000 0.00000 -0.00037 -0.00037 2.08258 R21 2.12813 -0.00001 0.00000 0.00027 0.00027 2.12841 R22 2.12406 0.00000 0.00000 0.00093 0.00093 2.12499 R23 2.63940 0.00004 0.00000 0.00644 0.00713 2.64652 R24 2.07771 0.00000 0.00000 0.00048 0.00048 2.07819 R25 2.07771 0.00001 0.00000 0.00070 0.00070 2.07841 A1 1.90348 -0.00005 0.00000 -0.00747 -0.00775 1.89573 A2 2.35338 0.00003 0.00000 0.00899 0.00913 2.36252 A3 2.02632 0.00002 0.00000 -0.00153 -0.00139 2.02493 A4 1.86727 -0.00001 0.00000 -0.00339 -0.00346 1.86381 A5 1.73881 -0.00001 0.00000 0.03121 0.03229 1.77110 A6 2.10186 -0.00002 0.00000 -0.02023 -0.02032 2.08154 A7 1.87483 0.00001 0.00000 0.01729 0.01462 1.88945 A8 2.19856 0.00002 0.00000 0.00883 0.00872 2.20728 A9 1.56383 0.00000 0.00000 -0.01709 -0.01584 1.54798 A10 1.86714 0.00002 0.00000 0.00998 0.00990 1.87704 A11 1.87541 -0.00001 0.00000 -0.01568 -0.01844 1.85696 A12 2.19883 -0.00001 0.00000 -0.00956 -0.00973 2.18910 A13 1.73735 -0.00001 0.00000 -0.03176 -0.03026 1.70709 A14 2.10158 -0.00001 0.00000 0.01615 0.01594 2.11752 A15 1.56478 0.00001 0.00000 0.01223 0.01334 1.57812 A16 1.90336 -0.00002 0.00000 -0.00589 -0.00613 1.89724 A17 2.35351 0.00001 0.00000 0.00435 0.00444 2.35795 A18 2.02631 0.00001 0.00000 0.00152 0.00163 2.02793 A19 1.88336 0.00006 0.00000 0.00690 0.00678 1.89014 A20 1.98125 0.00001 0.00000 0.00029 -0.00157 1.97969 A21 1.87284 0.00000 0.00000 0.00534 0.00576 1.87860 A22 1.92447 -0.00002 0.00000 -0.01959 -0.01909 1.90538 A23 1.90494 0.00000 0.00000 0.01457 0.01554 1.92048 A24 1.92041 0.00000 0.00000 -0.00688 -0.00703 1.91338 A25 1.85496 0.00001 0.00000 0.00764 0.00744 1.86240 A26 1.74267 -0.00003 0.00000 -0.01942 -0.01986 1.72280 A27 1.61851 0.00001 0.00000 -0.03655 -0.03670 1.58181 A28 1.70308 -0.00001 0.00000 -0.00293 -0.00195 1.70113 A29 2.08900 -0.00003 0.00000 0.01878 0.01742 2.10642 A30 2.02182 0.00002 0.00000 -0.00661 -0.00704 2.01478 A31 2.10266 0.00002 0.00000 0.01156 0.01132 2.11399 A32 1.74163 -0.00004 0.00000 -0.01378 -0.01440 1.72723 A33 1.61868 0.00003 0.00000 0.02523 0.02467 1.64335 A34 1.70268 0.00000 0.00000 0.00952 0.01036 1.71305 A35 2.08921 0.00000 0.00000 -0.00814 -0.00828 2.08094 A36 2.02210 0.00001 0.00000 -0.00118 -0.00108 2.02101 A37 2.10266 -0.00001 0.00000 0.00083 0.00073 2.10339 A38 1.98097 0.00004 0.00000 0.00809 0.00622 1.98719 A39 1.90524 -0.00002 0.00000 -0.00393 -0.00297 1.90227 A40 1.92038 -0.00001 0.00000 -0.00276 -0.00260 1.91777 A41 1.87306 -0.00001 0.00000 -0.00340 -0.00282 1.87024 A42 1.92419 -0.00001 0.00000 0.00056 0.00114 1.92533 A43 1.85506 0.00001 0.00000 0.00092 0.00063 1.85569 A44 2.06118 0.00002 0.00000 0.01463 0.01389 2.07507 A45 2.10776 0.00001 0.00000 0.00848 0.00882 2.11657 A46 2.10163 -0.00003 0.00000 -0.02086 -0.02060 2.08104 A47 2.06169 -0.00003 0.00000 -0.00901 -0.00954 2.05215 A48 2.10801 -0.00002 0.00000 -0.01196 -0.01178 2.09622 A49 2.10092 0.00005 0.00000 0.02352 0.02372 2.12464 D1 -0.01019 0.00001 0.00000 0.03602 0.03615 0.02596 D2 1.93887 0.00001 0.00000 0.06618 0.06414 2.00301 D3 -2.68196 0.00000 0.00000 0.06035 0.05978 -2.62219 D4 3.12856 0.00000 0.00000 0.03452 0.03518 -3.11944 D5 -1.20556 0.00001 0.00000 0.06468 0.06317 -1.14240 D6 0.45679 -0.00001 0.00000 0.05885 0.05881 0.51559 D7 0.01667 -0.00001 0.00000 -0.01904 -0.01975 -0.00309 D8 -3.12268 0.00000 0.00000 -0.01787 -0.01902 3.14149 D9 -0.00009 0.00000 0.00000 -0.03716 -0.03729 -0.03738 D10 1.85210 -0.00001 0.00000 -0.07516 -0.07469 1.77741 D11 -2.63797 0.00000 0.00000 -0.07635 -0.07655 -2.71452 D12 -1.85376 0.00001 0.00000 -0.07795 -0.07843 -1.93219 D13 -0.00156 0.00000 0.00000 -0.11594 -0.11584 -0.11740 D14 1.79155 0.00001 0.00000 -0.11714 -0.11770 1.67386 D15 2.63818 -0.00001 0.00000 -0.07362 -0.07361 2.56457 D16 -1.79281 -0.00001 0.00000 -0.11161 -0.11101 -1.90382 D17 0.00031 -0.00001 0.00000 -0.11281 -0.11287 -0.11256 D18 -0.86997 -0.00002 0.00000 0.08011 0.07986 -0.79011 D19 -2.97789 -0.00001 0.00000 0.08488 0.08517 -2.89273 D20 1.18937 -0.00001 0.00000 0.07808 0.07792 1.26729 D21 1.07316 -0.00003 0.00000 0.09426 0.09445 1.16760 D22 -1.03477 -0.00002 0.00000 0.09903 0.09975 -0.93501 D23 3.13250 -0.00002 0.00000 0.09223 0.09250 -3.05819 D24 -2.97888 0.00000 0.00000 0.10111 0.10094 -2.87793 D25 1.19639 0.00001 0.00000 0.10587 0.10625 1.30263 D26 -0.91954 0.00001 0.00000 0.09908 0.09900 -0.82054 D27 0.01035 0.00000 0.00000 0.02684 0.02637 0.03672 D28 -3.12833 0.00000 0.00000 0.03764 0.03686 -3.09147 D29 -1.93872 0.00000 0.00000 0.05344 0.05541 -1.88331 D30 1.20578 0.00000 0.00000 0.06425 0.06590 1.27168 D31 2.68193 0.00000 0.00000 0.05462 0.05489 2.73682 D32 -0.45675 0.00000 0.00000 0.06542 0.06538 -0.39137 D33 -1.07014 0.00000 0.00000 0.08922 0.08872 -0.98141 D34 1.03769 -0.00003 0.00000 0.09699 0.09626 1.13395 D35 -3.12955 -0.00001 0.00000 0.10161 0.10120 -3.02835 D36 0.87243 0.00002 0.00000 0.08256 0.08261 0.95503 D37 2.98025 -0.00001 0.00000 0.09034 0.09014 3.07039 D38 -1.18698 0.00001 0.00000 0.09495 0.09508 -1.09190 D39 2.98110 0.00001 0.00000 0.09839 0.09836 3.07945 D40 -1.19426 -0.00002 0.00000 0.10617 0.10589 -1.08837 D41 0.92169 0.00000 0.00000 0.11079 0.11083 1.03252 D42 -0.01673 0.00001 0.00000 -0.00424 -0.00347 -0.02020 D43 3.12257 0.00001 0.00000 -0.01276 -0.01172 3.11085 D44 1.15133 0.00001 0.00000 0.06368 0.06208 1.21340 D45 -0.57479 0.00001 0.00000 0.11362 0.11334 -0.46145 D46 2.95709 -0.00001 0.00000 0.04789 0.04735 3.00444 D47 -3.02563 0.00001 0.00000 0.08583 0.08471 -2.94092 D48 1.53144 0.00002 0.00000 0.13577 0.13597 1.66742 D49 -1.21986 -0.00001 0.00000 0.07004 0.06998 -1.14988 D50 -1.01249 0.00001 0.00000 0.08768 0.08675 -0.92574 D51 -2.73860 0.00002 0.00000 0.13762 0.13801 -2.60059 D52 0.79327 -0.00001 0.00000 0.07188 0.07202 0.86530 D53 0.00054 0.00001 0.00000 -0.11127 -0.11130 -0.11076 D54 2.08889 0.00001 0.00000 -0.11308 -0.11294 1.97595 D55 -2.16490 0.00001 0.00000 -0.11581 -0.11536 -2.28025 D56 -2.08750 0.00000 0.00000 -0.12840 -0.12863 -2.21613 D57 0.00085 0.00001 0.00000 -0.13022 -0.13027 -0.12942 D58 2.03025 0.00000 0.00000 -0.13294 -0.13269 1.89756 D59 2.16656 -0.00002 0.00000 -0.14213 -0.14261 2.02395 D60 -2.02827 -0.00001 0.00000 -0.14395 -0.14425 -2.17252 D61 0.00113 -0.00002 0.00000 -0.14667 -0.14667 -0.14554 D62 -1.19647 0.00001 0.00000 -0.01585 -0.01490 -1.21137 D63 1.77579 0.00001 0.00000 -0.00291 -0.00204 1.77375 D64 0.60057 -0.00002 0.00000 -0.05688 -0.05749 0.54308 D65 -2.71035 -0.00002 0.00000 -0.04394 -0.04463 -2.75498 D66 -2.94958 0.00001 0.00000 0.00796 0.00827 -2.94131 D67 0.02268 0.00001 0.00000 0.02090 0.02113 0.04381 D68 -1.15214 -0.00001 0.00000 0.05060 0.05190 -1.10024 D69 3.02445 -0.00001 0.00000 0.05286 0.05373 3.07818 D70 1.01122 -0.00001 0.00000 0.05336 0.05396 1.06518 D71 0.57361 0.00000 0.00000 0.06992 0.07015 0.64376 D72 -1.53299 0.00000 0.00000 0.07218 0.07199 -1.46100 D73 2.73697 0.00000 0.00000 0.07268 0.07222 2.80918 D74 -2.95697 0.00001 0.00000 0.04743 0.04806 -2.90891 D75 1.21962 0.00001 0.00000 0.04969 0.04989 1.26951 D76 -0.79361 0.00001 0.00000 0.05019 0.05012 -0.74349 D77 1.19643 -0.00002 0.00000 -0.01274 -0.01374 1.18269 D78 -1.77609 -0.00002 0.00000 -0.03206 -0.03270 -1.80879 D79 -0.59955 0.00001 0.00000 -0.01026 -0.01003 -0.60958 D80 2.71112 0.00001 0.00000 -0.02958 -0.02900 2.68213 D81 2.94918 0.00000 0.00000 0.01385 0.01367 2.96285 D82 -0.02333 0.00000 0.00000 -0.00546 -0.00530 -0.02863 D83 -0.00052 0.00001 0.00000 0.00699 0.00687 0.00635 D84 2.97270 0.00000 0.00000 0.02266 0.02252 2.99522 D85 -2.97341 0.00000 0.00000 -0.00885 -0.00861 -2.98202 D86 -0.00018 0.00000 0.00000 0.00683 0.00704 0.00686 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.356766 0.001800 NO RMS Displacement 0.081717 0.001200 NO Predicted change in Energy=-5.847399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010673 1.261464 -1.073434 2 6 0 0.947081 0.181455 -0.724800 3 6 0 1.026016 0.145672 0.683813 4 6 0 0.167668 1.225502 1.204714 5 8 0 -0.457028 1.869735 0.118651 6 8 0 -0.093215 1.663638 2.313355 7 8 0 -0.468138 1.714961 -2.109487 8 6 0 -1.490183 -1.156455 0.690002 9 6 0 -0.205629 -1.552638 1.330553 10 6 0 -0.122550 -1.570722 -1.386364 11 6 0 -1.462797 -1.248873 -0.827343 12 1 0 -2.296907 -1.823897 1.102408 13 1 0 -1.749151 -0.106718 0.999987 14 1 0 -2.165259 -2.064989 -1.157593 15 1 0 -1.853887 -0.294654 -1.275684 16 6 0 0.659151 -2.440445 0.698091 17 6 0 0.705231 -2.459016 -0.701508 18 1 0 -0.007855 -1.422995 -2.472432 19 1 0 -0.141861 -1.370748 2.415950 20 1 0 1.462814 -3.039884 -1.247698 21 1 0 1.403174 -3.016147 1.267660 22 1 0 1.746077 -0.071789 -1.427231 23 1 0 1.870890 -0.236821 1.261204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485012 0.000000 3 C 2.325432 1.411276 0.000000 4 C 2.285401 2.328206 1.474493 0.000000 5 O 1.410778 2.352280 2.343336 1.408834 0.000000 6 O 3.411582 3.536872 2.492450 1.220290 2.234179 7 O 1.219975 2.504365 3.535207 3.409949 2.233535 8 C 3.338411 3.119603 2.833166 2.947391 3.248335 9 C 3.706256 2.925799 2.195332 2.805931 3.639306 10 C 2.851618 2.156827 2.924183 3.823190 3.770106 11 C 2.910501 2.804259 3.228396 3.593077 3.410600 12 H 4.413684 4.228899 3.885389 3.922172 4.242152 13 H 3.032045 3.213658 2.804500 2.343271 2.520456 14 H 3.964166 3.862704 4.296747 4.674438 4.475366 15 H 2.420712 2.894059 3.511034 3.542589 2.929158 16 C 4.158257 2.996979 2.612049 3.733281 4.489907 17 C 3.806944 2.651627 2.967561 4.183101 4.556490 18 H 3.027131 2.557417 3.673076 4.535057 4.213970 19 H 4.372820 3.668711 2.581427 2.881564 3.984676 20 H 4.550069 3.304002 3.750905 5.087754 5.445830 21 H 5.077169 3.795073 3.237318 4.418373 5.352795 22 H 2.233587 1.093589 2.241045 3.331887 3.318575 23 H 3.351966 2.229931 1.092471 2.245561 3.340989 6 7 8 9 10 6 O 0.000000 7 O 4.439001 0.000000 8 C 3.541146 4.138447 0.000000 9 C 3.364962 4.751841 1.489075 0.000000 10 C 4.914251 3.382019 2.520582 2.718248 0.000000 11 C 4.496939 3.378987 1.520404 2.515802 1.487399 12 H 4.299482 5.117048 1.125327 2.121102 3.314501 13 H 2.757031 3.824701 1.124768 2.140658 3.237871 14 H 5.499409 4.251393 2.166741 3.208352 2.114071 15 H 4.451525 2.579551 2.176903 3.330428 2.153632 16 C 4.474219 5.140104 2.503663 1.391422 2.390068 17 C 5.169448 4.558649 2.907372 2.404259 1.394028 18 H 5.695467 3.192233 3.502760 3.810331 1.102053 19 H 3.036509 5.487043 2.200634 1.102378 3.807618 20 H 6.101265 5.203826 4.002771 3.412181 2.165882 21 H 5.023251 6.106579 3.487644 2.175790 3.385400 22 H 4.515162 2.925867 4.016535 3.688828 2.395879 23 H 2.928562 4.543354 3.531120 2.459292 3.572494 11 12 13 14 15 11 C 0.000000 12 H 2.179526 0.000000 13 H 2.173856 1.805334 0.000000 14 H 1.126305 2.276634 2.943318 0.000000 15 H 1.124498 2.861848 2.285819 1.801384 0.000000 16 C 2.872186 3.046618 3.367097 3.400267 3.849099 17 C 2.486087 3.559540 3.801629 2.933084 3.400475 18 H 2.203064 4.263797 4.101510 2.606790 2.472487 19 H 3.504094 2.564168 2.487188 4.164891 4.209178 20 H 3.455954 4.597513 4.896148 3.757853 4.305529 21 H 3.965613 3.890935 4.298090 4.418175 4.948088 22 H 3.470197 5.080815 4.255493 4.398193 3.610038 23 H 4.061989 4.462573 3.631784 5.048097 4.507007 16 17 18 19 20 16 C 0.000000 17 C 1.400481 0.000000 18 H 3.395926 2.172096 0.000000 19 H 2.176445 3.408877 4.890498 0.000000 20 H 2.188903 1.099846 2.505429 4.333972 0.000000 21 H 1.099733 2.162208 4.303188 2.532399 2.516176 22 H 3.362876 2.703496 2.448362 4.474556 2.986981 23 H 2.577086 3.185774 4.344736 2.582711 3.783950 21 22 23 21 H 0.000000 22 H 4.006153 0.000000 23 H 2.818413 2.696387 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 -1.339797 -1.189151 -0.258510 2 6 0 -0.250650 -0.663547 -1.120345 3 6 0 -0.332354 0.744365 -1.067342 4 6 0 -1.491401 1.090960 -0.224364 5 8 0 -2.068145 -0.098822 0.262051 6 8 0 -2.034696 2.130150 0.113308 7 8 0 -1.723286 -2.297762 0.076538 8 6 0 0.846863 0.614155 1.505462 9 6 0 1.245462 1.405303 0.308572 10 6 0 1.500603 -1.280563 -0.022937 11 6 0 1.070403 -0.880998 1.343676 12 1 0 1.438463 0.999849 2.381596 13 1 0 -0.236449 0.811598 1.734710 14 1 0 1.878556 -1.209967 2.055877 15 1 0 0.141173 -1.440811 1.639711 16 6 0 2.223278 0.933072 -0.561444 17 6 0 2.364075 -0.449465 -0.734982 18 1 0 1.452138 -2.358953 -0.244852 19 1 0 0.974176 2.473449 0.335160 20 1 0 3.024055 -0.871322 -1.507073 21 1 0 2.781679 1.616382 -1.217714 22 1 0 0.098597 -1.263004 -1.965694 23 1 0 0.037743 1.429458 -1.833612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2228236 0.8855967 0.6770512 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1157845075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998911 -0.033177 0.001778 -0.032740 Ang= -5.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.493483315298E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9990 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 -0.001574624 0.002781279 0.002379091 2 6 0.004434229 -0.000677440 0.000562179 3 6 0.007684747 -0.006553708 -0.005597274 4 6 -0.002522914 0.004933581 0.001151054 5 8 -0.003554579 0.003959073 -0.001317962 6 8 -0.000911019 0.000473856 0.001266553 7 8 0.000073621 0.000489293 -0.000819060 8 6 0.002065112 0.000281282 0.000909186 9 6 0.002571904 -0.000320125 -0.001327329 10 6 -0.000623159 -0.002051190 -0.000309279 11 6 -0.003899753 0.000148827 -0.000180442 12 1 -0.000087114 0.000048999 -0.001093243 13 1 -0.002763427 -0.000690761 0.000376090 14 1 -0.000240936 -0.000123569 -0.000313145 15 1 -0.000149905 -0.000305065 0.000044357 16 6 0.000312173 -0.003816733 -0.001714133 17 6 -0.002450075 0.002495386 0.000547683 18 1 0.000233415 0.000203209 -0.000115234 19 1 0.000688092 -0.001088727 0.000004764 20 1 0.000784495 0.000299901 0.002431339 21 1 -0.000301488 0.000570760 0.001402789 22 1 0.000433698 -0.001502284 0.001093011 23 1 -0.000202491 0.000444156 0.000619005 ------------------------------------------------------------------- Cartesian Forces: Max 0.007684747 RMS 0.002166327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009252255 RMS 0.001280355 Search for a saddle point. Step number 39 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 15 16 20 21 24 25 32 33 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06877 0.00172 0.00380 0.00747 0.00833 Eigenvalues --- 0.01091 0.01227 0.01346 0.01737 0.02030 Eigenvalues --- 0.02325 0.02341 0.02606 0.02740 0.03085 Eigenvalues --- 0.03264 0.03374 0.03730 0.04002 0.04263 Eigenvalues --- 0.04479 0.04611 0.04655 0.05483 0.05576 Eigenvalues --- 0.07347 0.07475 0.08091 0.08307 0.09255 Eigenvalues --- 0.09929 0.09941 0.11087 0.11308 0.12610 Eigenvalues --- 0.13712 0.15548 0.17178 0.17629 0.26442 Eigenvalues --- 0.26969 0.27526 0.29340 0.31366 0.32062 Eigenvalues --- 0.32396 0.34016 0.35993 0.36707 0.37233 Eigenvalues --- 0.37659 0.38869 0.39018 0.40274 0.40668 Eigenvalues --- 0.41421 0.43457 0.45026 0.48114 0.60260 Eigenvalues --- 0.78687 1.06732 1.08447 Eigenvectors required to have negative eigenvalues: R5 R8 R16 D80 D65 1 -0.52636 -0.50441 0.16814 -0.16131 0.15083 D71 D79 R23 D15 D64 1 0.14743 -0.14486 -0.14410 -0.13705 0.13621 RFO step: Lambda0=9.179999046D-05 Lambda=-1.76197262D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04201041 RMS(Int)= 0.00079454 Iteration 2 RMS(Cart)= 0.00098281 RMS(Int)= 0.00018760 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00018760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80627 0.00552 0.00000 0.00890 0.00886 2.81513 R2 2.66598 0.00076 0.00000 -0.00251 -0.00250 2.66349 R3 2.30542 0.00085 0.00000 0.00108 0.00108 2.30649 R4 2.66693 -0.00217 0.00000 -0.00198 -0.00214 2.66478 R5 4.07581 0.00296 0.00000 0.00930 0.00935 4.08516 R6 2.06658 -0.00004 0.00000 -0.00090 -0.00090 2.06569 R7 2.78639 0.00925 0.00000 0.02588 0.02589 2.81228 R8 4.14858 0.00286 0.00000 -0.02943 -0.02956 4.11902 R9 2.06447 0.00002 0.00000 -0.00064 -0.00064 2.06383 R10 2.66231 0.00234 0.00000 0.00074 0.00079 2.66310 R11 2.30601 0.00152 0.00000 0.00063 0.00063 2.30665 R12 2.81394 0.00208 0.00000 0.00082 0.00078 2.81473 R13 2.87315 0.00003 0.00000 0.00249 0.00243 2.87558 R14 2.12656 -0.00037 0.00000 0.00123 0.00123 2.12779 R15 2.12550 0.00010 0.00000 -0.00099 -0.00099 2.12451 R16 2.62941 -0.00170 0.00000 0.00488 0.00495 2.63435 R17 2.08319 -0.00014 0.00000 -0.00017 -0.00017 2.08303 R18 2.81078 0.00205 0.00000 0.00526 0.00525 2.81603 R19 2.63433 0.00020 0.00000 0.00167 0.00178 2.63611 R20 2.08258 0.00017 0.00000 0.00014 0.00014 2.08272 R21 2.12841 0.00033 0.00000 -0.00002 -0.00002 2.12838 R22 2.12499 -0.00022 0.00000 -0.00158 -0.00158 2.12342 R23 2.64652 -0.00259 0.00000 -0.00826 -0.00808 2.63845 R24 2.07819 0.00022 0.00000 -0.00021 -0.00021 2.07799 R25 2.07841 -0.00083 0.00000 -0.00089 -0.00089 2.07752 A1 1.89573 0.00272 0.00000 0.00884 0.00873 1.90446 A2 2.36252 -0.00153 0.00000 -0.00994 -0.00989 2.35263 A3 2.02493 -0.00119 0.00000 0.00110 0.00116 2.02609 A4 1.86381 -0.00024 0.00000 0.00075 0.00079 1.86460 A5 1.77110 0.00086 0.00000 -0.01225 -0.01202 1.75909 A6 2.08154 0.00068 0.00000 0.01513 0.01514 2.09669 A7 1.88945 -0.00030 0.00000 -0.00791 -0.00852 1.88093 A8 2.20728 -0.00062 0.00000 -0.00905 -0.00915 2.19813 A9 1.54798 -0.00006 0.00000 0.00726 0.00754 1.55552 A10 1.87704 -0.00113 0.00000 -0.00793 -0.00797 1.86907 A11 1.85696 -0.00001 0.00000 0.01225 0.01153 1.86849 A12 2.18910 0.00080 0.00000 0.01048 0.01040 2.19950 A13 1.70709 0.00138 0.00000 0.01711 0.01757 1.72466 A14 2.11752 0.00020 0.00000 -0.01109 -0.01112 2.10640 A15 1.57812 -0.00089 0.00000 -0.00991 -0.00965 1.56847 A16 1.89724 0.00120 0.00000 0.00579 0.00572 1.90296 A17 2.35795 -0.00019 0.00000 -0.00447 -0.00445 2.35350 A18 2.02793 -0.00101 0.00000 -0.00123 -0.00122 2.02672 A19 1.89014 -0.00255 0.00000 -0.00675 -0.00680 1.88333 A20 1.97969 0.00048 0.00000 0.00466 0.00420 1.98389 A21 1.87860 0.00009 0.00000 -0.00254 -0.00245 1.87616 A22 1.90538 0.00115 0.00000 0.01795 0.01797 1.92335 A23 1.92048 -0.00060 0.00000 -0.01603 -0.01578 1.90470 A24 1.91338 -0.00061 0.00000 0.00505 0.00481 1.91819 A25 1.86240 -0.00054 0.00000 -0.00999 -0.01003 1.85237 A26 1.72280 0.00150 0.00000 0.01541 0.01533 1.73813 A27 1.58181 -0.00052 0.00000 0.02204 0.02209 1.60389 A28 1.70113 0.00006 0.00000 0.00480 0.00505 1.70618 A29 2.10642 0.00035 0.00000 -0.01052 -0.01108 2.09534 A30 2.01478 0.00003 0.00000 0.00691 0.00659 2.02138 A31 2.11399 -0.00072 0.00000 -0.01068 -0.01088 2.10310 A32 1.72723 0.00249 0.00000 0.01724 0.01706 1.74429 A33 1.64335 -0.00171 0.00000 -0.01235 -0.01247 1.63088 A34 1.71305 -0.00049 0.00000 -0.00739 -0.00725 1.70580 A35 2.08094 -0.00028 0.00000 -0.00017 -0.00014 2.08080 A36 2.02101 -0.00015 0.00000 0.00289 0.00292 2.02393 A37 2.10339 0.00035 0.00000 -0.00150 -0.00153 2.10186 A38 1.98719 -0.00187 0.00000 -0.00799 -0.00836 1.97883 A39 1.90227 0.00085 0.00000 0.00312 0.00336 1.90562 A40 1.91777 0.00036 0.00000 0.00298 0.00296 1.92073 A41 1.87024 0.00026 0.00000 0.00019 0.00031 1.87056 A42 1.92533 0.00090 0.00000 0.00199 0.00210 1.92743 A43 1.85569 -0.00040 0.00000 0.00018 0.00012 1.85581 A44 2.07507 -0.00111 0.00000 -0.01278 -0.01299 2.06208 A45 2.11657 -0.00106 0.00000 -0.01037 -0.01028 2.10629 A46 2.08104 0.00211 0.00000 0.02119 0.02120 2.10224 A47 2.05215 0.00173 0.00000 0.01032 0.01015 2.06231 A48 2.09622 0.00144 0.00000 0.01276 0.01276 2.10898 A49 2.12464 -0.00318 0.00000 -0.02527 -0.02521 2.09943 D1 0.02596 -0.00018 0.00000 -0.02059 -0.02063 0.00533 D2 2.00301 -0.00024 0.00000 -0.03413 -0.03466 1.96835 D3 -2.62219 0.00037 0.00000 -0.02890 -0.02910 -2.65129 D4 -3.11944 -0.00031 0.00000 -0.01962 -0.01949 -3.13893 D5 -1.14240 -0.00037 0.00000 -0.03316 -0.03352 -1.17592 D6 0.51559 0.00024 0.00000 -0.02793 -0.02796 0.48763 D7 -0.00309 0.00019 0.00000 0.01409 0.01390 0.01081 D8 3.14149 0.00029 0.00000 0.01336 0.01303 -3.12867 D9 -0.03738 0.00024 0.00000 0.01907 0.01901 -0.01837 D10 1.77741 0.00134 0.00000 0.04003 0.04016 1.81757 D11 -2.71452 0.00054 0.00000 0.04161 0.04160 -2.67291 D12 -1.93219 -0.00050 0.00000 0.03606 0.03590 -1.89629 D13 -0.11740 0.00060 0.00000 0.05702 0.05705 -0.06035 D14 1.67386 -0.00020 0.00000 0.05860 0.05849 1.73235 D15 2.56457 0.00014 0.00000 0.03741 0.03735 2.60192 D16 -1.90382 0.00124 0.00000 0.05837 0.05849 -1.84533 D17 -0.11256 0.00044 0.00000 0.05995 0.05994 -0.05263 D18 -0.79011 0.00009 0.00000 -0.04002 -0.04002 -0.83013 D19 -2.89273 0.00031 0.00000 -0.04011 -0.03997 -2.93269 D20 1.26729 0.00041 0.00000 -0.03465 -0.03467 1.23262 D21 1.16760 0.00009 0.00000 -0.04735 -0.04724 1.12037 D22 -0.93501 0.00032 0.00000 -0.04744 -0.04719 -0.98220 D23 -3.05819 0.00042 0.00000 -0.04199 -0.04189 -3.10008 D24 -2.87793 -0.00067 0.00000 -0.05602 -0.05605 -2.93398 D25 1.30263 -0.00044 0.00000 -0.05611 -0.05599 1.24664 D26 -0.82054 -0.00035 0.00000 -0.05066 -0.05069 -0.87124 D27 0.03672 -0.00006 0.00000 -0.01083 -0.01099 0.02574 D28 -3.09147 -0.00016 0.00000 -0.01978 -0.02000 -3.11147 D29 -1.88331 -0.00028 0.00000 -0.02861 -0.02810 -1.91142 D30 1.27168 -0.00038 0.00000 -0.03756 -0.03712 1.23456 D31 2.73682 -0.00013 0.00000 -0.02537 -0.02528 2.71154 D32 -0.39137 -0.00023 0.00000 -0.03432 -0.03429 -0.42566 D33 -0.98141 0.00024 0.00000 -0.04001 -0.04023 -1.02165 D34 1.13395 0.00066 0.00000 -0.04499 -0.04521 1.08874 D35 -3.02835 -0.00014 0.00000 -0.05182 -0.05196 -3.08031 D36 0.95503 -0.00047 0.00000 -0.03906 -0.03906 0.91597 D37 3.07039 -0.00004 0.00000 -0.04404 -0.04404 3.02635 D38 -1.09190 -0.00085 0.00000 -0.05087 -0.05079 -1.14269 D39 3.07945 -0.00028 0.00000 -0.05034 -0.05039 3.02906 D40 -1.08837 0.00014 0.00000 -0.05532 -0.05537 -1.14374 D41 1.03252 -0.00066 0.00000 -0.06215 -0.06212 0.97040 D42 -0.02020 -0.00004 0.00000 -0.00233 -0.00210 -0.02230 D43 3.11085 0.00004 0.00000 0.00467 0.00498 3.11583 D44 1.21340 -0.00045 0.00000 -0.03070 -0.03114 1.18226 D45 -0.46145 -0.00083 0.00000 -0.06394 -0.06402 -0.52547 D46 3.00444 0.00041 0.00000 -0.01538 -0.01543 2.98901 D47 -2.94092 -0.00084 0.00000 -0.04980 -0.05013 -2.99104 D48 1.66742 -0.00122 0.00000 -0.08303 -0.08300 1.58441 D49 -1.14988 0.00001 0.00000 -0.03447 -0.03441 -1.18429 D50 -0.92574 -0.00084 0.00000 -0.05364 -0.05398 -0.97972 D51 -2.60059 -0.00122 0.00000 -0.08688 -0.08686 -2.68745 D52 0.86530 0.00001 0.00000 -0.03832 -0.03827 0.82703 D53 -0.11076 -0.00019 0.00000 0.05006 0.05003 -0.06074 D54 1.97595 -0.00047 0.00000 0.04734 0.04738 2.02333 D55 -2.28025 -0.00027 0.00000 0.05101 0.05113 -2.22913 D56 -2.21613 -0.00019 0.00000 0.06168 0.06160 -2.15453 D57 -0.12942 -0.00047 0.00000 0.05896 0.05895 -0.07047 D58 1.89756 -0.00027 0.00000 0.06263 0.06270 1.96026 D59 2.02395 0.00118 0.00000 0.08024 0.08010 2.10404 D60 -2.17252 0.00090 0.00000 0.07752 0.07745 -2.09507 D61 -0.14554 0.00111 0.00000 0.08120 0.08120 -0.06435 D62 -1.21137 -0.00037 0.00000 0.01251 0.01265 -1.19872 D63 1.77375 -0.00065 0.00000 -0.00012 0.00015 1.77391 D64 0.54308 0.00112 0.00000 0.04260 0.04230 0.58538 D65 -2.75498 0.00083 0.00000 0.02997 0.02980 -2.72518 D66 -2.94131 -0.00004 0.00000 -0.00548 -0.00536 -2.94667 D67 0.04381 -0.00033 0.00000 -0.01811 -0.01786 0.02595 D68 -1.10024 0.00070 0.00000 -0.02025 -0.01988 -1.12013 D69 3.07818 0.00061 0.00000 -0.01936 -0.01915 3.05903 D70 1.06518 0.00048 0.00000 -0.02071 -0.02055 1.04462 D71 0.64376 0.00010 0.00000 -0.02453 -0.02441 0.61935 D72 -1.46100 0.00001 0.00000 -0.02364 -0.02368 -1.48468 D73 2.80918 -0.00012 0.00000 -0.02499 -0.02508 2.78410 D74 -2.90891 -0.00003 0.00000 -0.02183 -0.02161 -2.93053 D75 1.26951 -0.00012 0.00000 -0.02093 -0.02088 1.24863 D76 -0.74349 -0.00025 0.00000 -0.02228 -0.02228 -0.76578 D77 1.18269 0.00118 0.00000 0.01111 0.01093 1.19362 D78 -1.80879 0.00155 0.00000 0.02941 0.02939 -1.77940 D79 -0.60958 -0.00065 0.00000 -0.00163 -0.00153 -0.61111 D80 2.68213 -0.00028 0.00000 0.01668 0.01693 2.69906 D81 2.96285 -0.00039 0.00000 -0.00553 -0.00554 2.95731 D82 -0.02863 -0.00002 0.00000 0.01278 0.01292 -0.01571 D83 0.00635 -0.00048 0.00000 -0.01013 -0.01020 -0.00386 D84 2.99522 -0.00043 0.00000 -0.02521 -0.02511 2.97012 D85 -2.98202 0.00008 0.00000 0.00504 0.00513 -2.97689 D86 0.00686 0.00013 0.00000 -0.01004 -0.00978 -0.00292 Item Value Threshold Converged? Maximum Force 0.009252 0.000450 NO RMS Force 0.001280 0.000300 NO Maximum Displacement 0.195676 0.001800 NO RMS Displacement 0.042049 0.001200 NO Predicted change in Energy=-9.694179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039904 1.272873 -1.105964 2 6 0 0.972095 0.175435 -0.724048 3 6 0 1.016632 0.149339 0.685149 4 6 0 0.134179 1.244780 1.170952 5 8 0 -0.451712 1.888594 0.062698 6 8 0 -0.169730 1.682318 2.269189 7 8 0 -0.364590 1.728609 -2.163517 8 6 0 -1.486410 -1.186609 0.718730 9 6 0 -0.179449 -1.554511 1.331169 10 6 0 -0.147387 -1.553329 -1.380865 11 6 0 -1.482179 -1.230455 -0.802323 12 1 0 -2.257490 -1.909670 1.106600 13 1 0 -1.807505 -0.168551 1.071400 14 1 0 -2.197588 -2.027152 -1.151610 15 1 0 -1.864708 -0.258601 -1.216799 16 6 0 0.666789 -2.453180 0.683388 17 6 0 0.685313 -2.451157 -0.712695 18 1 0 -0.040998 -1.395279 -2.466401 19 1 0 -0.095809 -1.391431 2.418115 20 1 0 1.448555 -3.024581 -1.257923 21 1 0 1.412534 -3.029596 1.249761 22 1 0 1.783023 -0.114841 -1.397126 23 1 0 1.849505 -0.207371 1.294933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489701 0.000000 3 C 2.329037 1.410142 0.000000 4 C 2.279040 2.331657 1.488193 0.000000 5 O 1.409457 2.362437 2.359764 1.409252 0.000000 6 O 3.406354 3.540329 2.503330 1.220625 2.233980 7 O 1.220544 2.504226 3.537904 3.406104 2.233656 8 C 3.421724 3.159275 2.837447 2.956766 3.310264 9 C 3.739228 2.922786 2.179692 2.821358 3.679417 10 C 2.845710 2.161775 2.919321 3.797428 3.744772 11 C 2.945435 2.829508 3.218768 3.554324 3.396850 12 H 4.505778 4.257834 3.890631 3.959138 4.333287 13 H 3.198677 3.326880 2.868099 2.403653 2.662235 14 H 3.987307 3.883437 4.294416 4.640794 4.455973 15 H 2.446476 2.911811 3.476485 3.457898 2.871257 16 C 4.180698 2.997283 2.625928 3.767797 4.526290 17 C 3.799949 2.642226 2.970913 4.184713 4.552746 18 H 2.996059 2.555249 3.665610 4.497882 4.165195 19 H 4.419962 3.669969 2.571899 2.925391 4.053790 20 H 4.524986 3.279046 3.746446 5.084728 5.430869 21 H 5.093603 3.789741 3.252869 4.462140 5.391950 22 H 2.246996 1.093115 2.234506 3.341000 3.337496 23 H 3.351132 2.234429 1.092134 2.250879 3.347696 6 7 8 9 10 6 O 0.000000 7 O 4.437228 0.000000 8 C 3.516861 4.250214 0.000000 9 C 3.370020 4.798539 1.489490 0.000000 10 C 4.877787 3.380952 2.517095 2.712223 0.000000 11 C 4.431812 3.443532 1.521691 2.520696 1.490177 12 H 4.314248 5.245361 1.125977 2.120100 3.281310 13 H 2.746401 4.018196 1.124242 2.153817 3.269129 14 H 5.438220 4.299951 2.170359 3.234264 2.116693 15 H 4.335001 2.663763 2.179583 3.318376 2.156950 16 C 4.507424 5.162942 2.498343 1.394039 2.394526 17 C 5.168012 4.547266 2.892134 2.393567 1.394968 18 H 5.649247 3.155175 3.503972 3.803427 1.102128 19 H 3.078242 5.549616 2.205365 1.102290 3.802778 20 H 6.100350 5.167244 3.987395 3.393361 2.174104 21 H 5.073946 6.119571 3.475985 2.171846 3.396014 22 H 4.526024 2.932218 4.039149 3.656164 2.407487 23 H 2.932134 4.539946 3.524095 2.435725 3.599871 11 12 13 14 15 11 C 0.000000 12 H 2.169430 0.000000 13 H 2.178145 1.798672 0.000000 14 H 1.126293 2.262057 2.923754 0.000000 15 H 1.123664 2.877237 2.290684 1.800787 0.000000 16 C 2.884521 3.004317 3.390017 3.428319 3.851671 17 C 2.489210 3.501875 3.821965 2.946785 3.400593 18 H 2.207560 4.236009 4.140222 2.603616 2.485852 19 H 3.509866 2.580990 2.497795 4.191009 4.198203 20 H 3.466362 4.535280 4.917782 3.781604 4.316255 21 H 3.978357 3.839766 4.311153 4.450220 4.950016 22 H 3.501419 5.080925 4.357567 4.422948 3.655014 23 H 4.067592 4.449798 3.664041 5.067162 4.484061 16 17 18 19 20 16 C 0.000000 17 C 1.396207 0.000000 18 H 3.397247 2.172071 0.000000 19 H 2.172129 3.396342 4.884825 0.000000 20 H 2.169412 1.099377 2.516706 4.308770 0.000000 21 H 1.099622 2.171330 4.312030 2.514704 2.507948 22 H 3.323003 2.670541 2.471826 4.440243 2.932206 23 H 2.610835 3.228078 4.374101 2.539248 3.822893 21 22 23 21 H 0.000000 22 H 3.954627 0.000000 23 H 2.856211 2.694469 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 -1.393157 -1.159582 -0.246902 2 6 0 -0.275348 -0.685053 -1.109766 3 6 0 -0.309450 0.724438 -1.083837 4 6 0 -1.461364 1.118358 -0.227894 5 8 0 -2.079854 -0.044291 0.273813 6 8 0 -1.959213 2.180402 0.109944 7 8 0 -1.818518 -2.254523 0.084612 8 6 0 0.917241 0.686271 1.474459 9 6 0 1.312487 1.379392 0.216706 10 6 0 1.432022 -1.325152 0.051455 11 6 0 1.028131 -0.829420 1.397468 12 1 0 1.589451 1.064254 2.294878 13 1 0 -0.127959 0.979200 1.767154 14 1 0 1.808626 -1.181069 2.129387 15 1 0 0.060229 -1.303164 1.715826 16 6 0 2.273601 0.813766 -0.619760 17 6 0 2.333807 -0.578418 -0.706903 18 1 0 1.326520 -2.409516 -0.115008 19 1 0 1.105389 2.461410 0.179424 20 1 0 2.962274 -1.059557 -1.469899 21 1 0 2.855393 1.441041 -1.310566 22 1 0 0.078130 -1.303184 -1.939144 23 1 0 0.054798 1.390276 -1.869164 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207447 0.8792235 0.6743934 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4540800937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 0.016299 -0.002229 0.017695 Ang= 2.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.502763342884E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9989 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 0.000092146 -0.000292453 -0.000310797 2 6 0.000111726 0.000383932 -0.000005618 3 6 -0.000699446 0.000401992 0.000119229 4 6 0.000406350 -0.000701043 0.000294808 5 8 0.000026228 0.000022902 -0.000361805 6 8 -0.000048116 -0.000213235 -0.000172652 7 8 0.000097958 0.000035978 0.000102092 8 6 -0.000486415 -0.000082125 0.000333927 9 6 0.000515369 0.000457857 -0.000271016 10 6 -0.000746222 -0.000620684 0.000196344 11 6 0.000303889 0.000141338 -0.000158748 12 1 0.000108406 -0.000250997 0.000040598 13 1 -0.000024874 0.000001888 0.000194116 14 1 -0.000093090 0.000076503 -0.000010156 15 1 0.000355170 0.000193371 -0.000018743 16 6 -0.000669693 -0.000078080 0.000619906 17 6 0.000662531 0.000052877 -0.000620524 18 1 -0.000008458 0.000211055 0.000040653 19 1 0.000076589 0.000047832 -0.000042532 20 1 0.000048172 0.000047277 -0.000190902 21 1 -0.000043767 -0.000068322 -0.000087081 22 1 -0.000095586 -0.000193433 0.000150390 23 1 0.000111135 0.000425570 0.000158510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746222 RMS 0.000303836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000821735 RMS 0.000141165 Search for a saddle point. Step number 40 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 10 13 15 16 18 19 20 21 23 24 25 28 29 30 31 32 33 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06923 0.00066 0.00411 0.00780 0.00932 Eigenvalues --- 0.01099 0.01234 0.01344 0.01791 0.02036 Eigenvalues --- 0.02338 0.02442 0.02613 0.02728 0.03098 Eigenvalues --- 0.03257 0.03378 0.03742 0.03993 0.04257 Eigenvalues --- 0.04484 0.04632 0.04661 0.05556 0.05611 Eigenvalues --- 0.07376 0.07524 0.08103 0.08320 0.09267 Eigenvalues --- 0.09874 0.09929 0.11094 0.11266 0.12581 Eigenvalues --- 0.13709 0.15606 0.17248 0.17547 0.26496 Eigenvalues --- 0.27031 0.27547 0.29394 0.31410 0.32062 Eigenvalues --- 0.32422 0.34035 0.36006 0.36722 0.37258 Eigenvalues --- 0.37755 0.38906 0.39022 0.40270 0.40651 Eigenvalues --- 0.41499 0.43555 0.45241 0.48296 0.60249 Eigenvalues --- 0.78733 1.06731 1.08465 Eigenvectors required to have negative eigenvalues: R5 R8 R16 D80 D79 1 -0.53591 -0.49543 0.16805 -0.16671 -0.15225 D71 D65 R23 D15 D11 1 0.14959 0.14384 -0.14366 -0.13840 0.12941 RFO step: Lambda0=1.207931293D-07 Lambda=-5.18498443D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07458357 RMS(Int)= 0.00208534 Iteration 2 RMS(Cart)= 0.00270031 RMS(Int)= 0.00055815 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00055814 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81513 -0.00039 0.00000 -0.00469 -0.00468 2.81045 R2 2.66349 -0.00009 0.00000 -0.00012 -0.00006 2.66343 R3 2.30649 -0.00011 0.00000 -0.00025 -0.00025 2.30625 R4 2.66478 0.00002 0.00000 0.00060 0.00011 2.66489 R5 4.08516 0.00000 0.00000 0.00802 0.00789 4.09306 R6 2.06569 -0.00011 0.00000 -0.00146 -0.00146 2.06423 R7 2.81228 -0.00082 0.00000 -0.00827 -0.00832 2.80396 R8 4.11902 -0.00013 0.00000 -0.01691 -0.01704 4.10198 R9 2.06383 0.00003 0.00000 0.00154 0.00154 2.06537 R10 2.66310 0.00036 0.00000 0.00662 0.00665 2.66975 R11 2.30665 -0.00022 0.00000 -0.00106 -0.00106 2.30559 R12 2.81473 -0.00002 0.00000 0.00155 0.00152 2.81625 R13 2.87558 0.00028 0.00000 0.00308 0.00302 2.87860 R14 2.12779 0.00010 0.00000 0.00027 0.00027 2.12806 R15 2.12451 0.00007 0.00000 -0.00019 -0.00019 2.12432 R16 2.63435 -0.00006 0.00000 -0.00130 -0.00106 2.63329 R17 2.08303 -0.00003 0.00000 -0.00035 -0.00035 2.08268 R18 2.81603 -0.00020 0.00000 -0.00185 -0.00187 2.81416 R19 2.63611 -0.00005 0.00000 -0.00129 -0.00108 2.63503 R20 2.08272 -0.00001 0.00000 0.00087 0.00087 2.08359 R21 2.12838 0.00001 0.00000 -0.00103 -0.00103 2.12736 R22 2.12342 0.00005 0.00000 0.00195 0.00195 2.12537 R23 2.63845 0.00054 0.00000 0.00440 0.00489 2.64334 R24 2.07799 -0.00004 0.00000 -0.00053 -0.00053 2.07746 R25 2.07752 0.00010 0.00000 0.00048 0.00048 2.07800 A1 1.90446 -0.00017 0.00000 -0.00355 -0.00367 1.90080 A2 2.35263 0.00011 0.00000 0.00313 0.00319 2.35582 A3 2.02609 0.00006 0.00000 0.00042 0.00048 2.02657 A4 1.86460 0.00011 0.00000 0.00467 0.00449 1.86910 A5 1.75909 -0.00021 0.00000 -0.03912 -0.03803 1.72105 A6 2.09669 -0.00004 0.00000 0.00526 0.00520 2.10189 A7 1.88093 0.00004 0.00000 -0.00677 -0.00921 1.87172 A8 2.19813 -0.00005 0.00000 -0.00073 -0.00052 2.19761 A9 1.55552 0.00008 0.00000 0.02352 0.02449 1.58001 A10 1.86907 0.00012 0.00000 -0.00083 -0.00083 1.86824 A11 1.86849 0.00000 0.00000 0.01058 0.00825 1.87674 A12 2.19950 -0.00003 0.00000 0.00106 0.00126 2.20076 A13 1.72466 -0.00021 0.00000 0.02423 0.02511 1.74977 A14 2.10640 -0.00007 0.00000 -0.00576 -0.00587 2.10053 A15 1.56847 0.00013 0.00000 -0.02028 -0.01927 1.54920 A16 1.90296 -0.00011 0.00000 -0.00021 -0.00040 1.90256 A17 2.35350 0.00001 0.00000 0.00232 0.00240 2.35590 A18 2.02672 0.00010 0.00000 -0.00214 -0.00205 2.02467 A19 1.88333 0.00005 0.00000 0.00057 0.00047 1.88380 A20 1.98389 -0.00017 0.00000 -0.00701 -0.00880 1.97509 A21 1.87616 0.00005 0.00000 -0.00425 -0.00381 1.87235 A22 1.92335 -0.00013 0.00000 -0.00572 -0.00506 1.91829 A23 1.90470 0.00009 0.00000 0.00462 0.00532 1.91001 A24 1.91819 0.00017 0.00000 0.00417 0.00443 1.92262 A25 1.85237 0.00001 0.00000 0.00929 0.00899 1.86136 A26 1.73813 -0.00010 0.00000 0.00142 0.00091 1.73904 A27 1.60389 0.00015 0.00000 0.02550 0.02522 1.62911 A28 1.70618 -0.00001 0.00000 -0.00760 -0.00693 1.69924 A29 2.09534 0.00004 0.00000 -0.00794 -0.00847 2.08687 A30 2.02138 -0.00008 0.00000 -0.00196 -0.00174 2.01964 A31 2.10310 0.00002 0.00000 0.00242 0.00257 2.10567 A32 1.74429 -0.00022 0.00000 -0.00447 -0.00497 1.73932 A33 1.63088 0.00010 0.00000 -0.01656 -0.01684 1.61403 A34 1.70580 -0.00005 0.00000 -0.00738 -0.00671 1.69908 A35 2.08080 0.00017 0.00000 0.01773 0.01730 2.09809 A36 2.02393 0.00000 0.00000 -0.00487 -0.00479 2.01914 A37 2.10186 -0.00010 0.00000 -0.00094 -0.00098 2.10088 A38 1.97883 0.00015 0.00000 0.00658 0.00484 1.98368 A39 1.90562 -0.00007 0.00000 -0.00013 0.00045 1.90608 A40 1.92073 0.00003 0.00000 -0.00313 -0.00274 1.91799 A41 1.87056 -0.00004 0.00000 0.00658 0.00715 1.87771 A42 1.92743 -0.00016 0.00000 -0.01122 -0.01075 1.91668 A43 1.85581 0.00009 0.00000 0.00142 0.00118 1.85699 A44 2.06208 0.00010 0.00000 0.00148 0.00097 2.06305 A45 2.10629 0.00003 0.00000 0.00477 0.00502 2.11132 A46 2.10224 -0.00014 0.00000 -0.00684 -0.00665 2.09559 A47 2.06231 -0.00026 0.00000 -0.00568 -0.00622 2.05609 A48 2.10898 -0.00003 0.00000 -0.00364 -0.00337 2.10561 A49 2.09943 0.00029 0.00000 0.00954 0.00975 2.10918 D1 0.00533 -0.00006 0.00000 -0.02818 -0.02783 -0.02249 D2 1.96835 -0.00006 0.00000 -0.04994 -0.05158 1.91676 D3 -2.65129 -0.00010 0.00000 -0.04435 -0.04443 -2.69572 D4 -3.13893 -0.00004 0.00000 -0.02589 -0.02528 3.11897 D5 -1.17592 -0.00004 0.00000 -0.04766 -0.04904 -1.22495 D6 0.48763 -0.00009 0.00000 -0.04206 -0.04189 0.44575 D7 0.01081 0.00000 0.00000 0.01113 0.01058 0.02139 D8 -3.12867 -0.00001 0.00000 0.00932 0.00857 -3.12010 D9 -0.01837 0.00008 0.00000 0.03263 0.03267 0.01431 D10 1.81757 -0.00011 0.00000 0.06370 0.06394 1.88151 D11 -2.67291 0.00005 0.00000 0.04594 0.04569 -2.62722 D12 -1.89629 0.00025 0.00000 0.07768 0.07740 -1.81889 D13 -0.06035 0.00006 0.00000 0.10875 0.10866 0.04831 D14 1.73235 0.00022 0.00000 0.09099 0.09041 1.82276 D15 2.60192 0.00014 0.00000 0.05230 0.05263 2.65455 D16 -1.84533 -0.00005 0.00000 0.08338 0.08390 -1.76143 D17 -0.05263 0.00011 0.00000 0.06562 0.06565 0.01302 D18 -0.83013 -0.00007 0.00000 -0.07199 -0.07243 -0.90256 D19 -2.93269 -0.00023 0.00000 -0.08552 -0.08549 -3.01818 D20 1.23262 -0.00014 0.00000 -0.08019 -0.08041 1.15221 D21 1.12037 -0.00002 0.00000 -0.08557 -0.08577 1.03460 D22 -0.98220 -0.00018 0.00000 -0.09911 -0.09883 -1.08103 D23 -3.10008 -0.00009 0.00000 -0.09378 -0.09375 3.08936 D24 -2.93398 -0.00003 0.00000 -0.07865 -0.07882 -3.01280 D25 1.24664 -0.00019 0.00000 -0.09218 -0.09188 1.15476 D26 -0.87124 -0.00010 0.00000 -0.08685 -0.08680 -0.95804 D27 0.02574 -0.00009 0.00000 -0.02714 -0.02738 -0.00165 D28 -3.11147 -0.00010 0.00000 -0.01828 -0.01887 -3.13034 D29 -1.91142 -0.00004 0.00000 -0.04780 -0.04606 -1.95748 D30 1.23456 -0.00005 0.00000 -0.03894 -0.03754 1.19702 D31 2.71154 -0.00005 0.00000 -0.03741 -0.03722 2.67432 D32 -0.42566 -0.00006 0.00000 -0.02855 -0.02870 -0.45437 D33 -1.02165 -0.00018 0.00000 -0.09308 -0.09282 -1.11447 D34 1.08874 -0.00012 0.00000 -0.09549 -0.09571 0.99302 D35 -3.08031 -0.00008 0.00000 -0.08938 -0.08941 3.11346 D36 0.91597 -0.00014 0.00000 -0.08157 -0.08119 0.83478 D37 3.02635 -0.00007 0.00000 -0.08397 -0.08408 2.94227 D38 -1.14269 -0.00003 0.00000 -0.07787 -0.07778 -1.22047 D39 3.02906 -0.00021 0.00000 -0.08887 -0.08863 2.94044 D40 -1.14374 -0.00014 0.00000 -0.09127 -0.09152 -1.23526 D41 0.97040 -0.00010 0.00000 -0.08517 -0.08522 0.88518 D42 -0.02230 0.00005 0.00000 0.00928 0.00981 -0.01248 D43 3.11583 0.00006 0.00000 0.00230 0.00312 3.11895 D44 1.18226 0.00001 0.00000 -0.05545 -0.05629 1.12597 D45 -0.52547 -0.00013 0.00000 -0.08448 -0.08444 -0.60990 D46 2.98901 -0.00007 0.00000 -0.06398 -0.06426 2.92476 D47 -2.99104 0.00005 0.00000 -0.05702 -0.05773 -3.04877 D48 1.58441 -0.00008 0.00000 -0.08605 -0.08588 1.49853 D49 -1.18429 -0.00003 0.00000 -0.06555 -0.06570 -1.24999 D50 -0.97972 0.00002 0.00000 -0.05135 -0.05182 -1.03154 D51 -2.68745 -0.00012 0.00000 -0.08037 -0.07997 -2.76742 D52 0.82703 -0.00007 0.00000 -0.05988 -0.05979 0.76724 D53 -0.06074 0.00016 0.00000 0.10753 0.10735 0.04661 D54 2.02333 0.00016 0.00000 0.12000 0.11989 2.14322 D55 -2.22913 0.00024 0.00000 0.11986 0.12002 -2.10911 D56 -2.15453 0.00015 0.00000 0.11426 0.11419 -2.04034 D57 -0.07047 0.00014 0.00000 0.12673 0.12674 0.05627 D58 1.96026 0.00023 0.00000 0.12659 0.12687 2.08713 D59 2.10404 -0.00001 0.00000 0.09809 0.09770 2.20175 D60 -2.09507 -0.00001 0.00000 0.11056 0.11025 -1.98483 D61 -0.06435 0.00007 0.00000 0.11042 0.11038 0.04603 D62 -1.19872 0.00013 0.00000 0.00883 0.00986 -1.18886 D63 1.77391 0.00005 0.00000 0.00415 0.00485 1.77876 D64 0.58538 0.00012 0.00000 0.02450 0.02450 0.60988 D65 -2.72518 0.00004 0.00000 0.01982 0.01949 -2.70569 D66 -2.94667 0.00005 0.00000 0.00196 0.00223 -2.94444 D67 0.02595 -0.00004 0.00000 -0.00271 -0.00278 0.02318 D68 -1.12013 -0.00013 0.00000 -0.06311 -0.06229 -1.18241 D69 3.05903 -0.00011 0.00000 -0.07150 -0.07083 2.98820 D70 1.04462 -0.00011 0.00000 -0.07104 -0.07060 0.97402 D71 0.61935 -0.00010 0.00000 -0.08044 -0.08059 0.53876 D72 -1.48468 -0.00008 0.00000 -0.08883 -0.08914 -1.57381 D73 2.78410 -0.00007 0.00000 -0.08837 -0.08891 2.69519 D74 -2.93053 0.00005 0.00000 -0.05072 -0.05049 -2.98102 D75 1.24863 0.00007 0.00000 -0.05911 -0.05904 1.18959 D76 -0.76578 0.00007 0.00000 -0.05865 -0.05881 -0.82459 D77 1.19362 -0.00002 0.00000 0.00940 0.00829 1.20191 D78 -1.77940 -0.00006 0.00000 0.00700 0.00628 -1.77312 D79 -0.61111 0.00015 0.00000 0.02089 0.02096 -0.59016 D80 2.69906 0.00011 0.00000 0.01849 0.01894 2.71800 D81 2.95731 -0.00003 0.00000 -0.00953 -0.00994 2.94737 D82 -0.01571 -0.00008 0.00000 -0.01192 -0.01195 -0.02766 D83 -0.00386 -0.00012 0.00000 0.00726 0.00732 0.00347 D84 2.97012 -0.00011 0.00000 0.00834 0.00802 2.97814 D85 -2.97689 -0.00005 0.00000 0.01076 0.01112 -2.96577 D86 -0.00292 -0.00004 0.00000 0.01184 0.01182 0.00890 Item Value Threshold Converged? Maximum Force 0.000822 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.303229 0.001800 NO RMS Displacement 0.074511 0.001200 NO Predicted change in Energy=-3.676256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.107994 1.250263 -1.171640 2 6 0 1.006605 0.158023 -0.711916 3 6 0 0.980977 0.166056 0.698028 4 6 0 0.052841 1.247965 1.109942 5 8 0 -0.464053 1.875513 -0.045449 6 8 0 -0.330192 1.695397 2.178423 7 8 0 -0.221445 1.696220 -2.258840 8 6 0 -1.479422 -1.232872 0.772875 9 6 0 -0.144912 -1.574715 1.341384 10 6 0 -0.177937 -1.533276 -1.365916 11 6 0 -1.485499 -1.175799 -0.749332 12 1 0 -2.203425 -2.021963 1.121162 13 1 0 -1.838124 -0.256249 1.198592 14 1 0 -2.255749 -1.895747 -1.143922 15 1 0 -1.801939 -0.152606 -1.092669 16 6 0 0.684883 -2.463995 0.661380 17 6 0 0.668098 -2.446120 -0.737198 18 1 0 -0.095522 -1.352283 -2.450421 19 1 0 -0.034057 -1.421193 2.427101 20 1 0 1.409065 -3.015027 -1.317279 21 1 0 1.450171 -3.044886 1.195660 22 1 0 1.840422 -0.171852 -1.335729 23 1 0 1.794195 -0.145219 1.358576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487224 0.000000 3 C 2.330936 1.410201 0.000000 4 C 2.282250 2.327404 1.483791 0.000000 5 O 1.409427 2.357284 2.358626 1.412772 0.000000 6 O 3.407796 3.536185 2.499923 1.220066 2.235166 7 O 1.220415 2.503423 3.539815 3.409525 2.233854 8 C 3.530862 3.212402 2.831284 2.935302 3.370859 9 C 3.789426 2.923083 2.170672 2.839048 3.732189 10 C 2.804921 2.165952 2.913876 3.730741 3.666788 11 C 2.933145 2.826847 3.158945 3.420237 3.293829 12 H 4.615957 4.291481 3.886758 3.972819 4.424558 13 H 3.416863 3.451687 2.894173 2.417905 2.824910 14 H 3.935153 3.879118 4.256784 4.504710 4.317316 15 H 2.371101 2.851207 3.324570 3.202078 2.645728 16 C 4.181922 2.977319 2.646920 3.792009 4.544337 17 C 3.763734 2.626173 2.996870 4.175731 4.520707 18 H 2.906878 2.553058 3.657450 4.411291 4.042076 19 H 4.484171 3.664741 2.557214 2.977728 4.143268 20 H 4.461691 3.255255 3.789989 5.089582 5.389203 21 H 5.084668 3.754228 3.282976 4.515357 5.423554 22 H 2.247363 1.092341 2.233606 3.345539 3.341726 23 H 3.345539 2.235887 1.092949 2.243902 3.339810 6 7 8 9 10 6 O 0.000000 7 O 4.438595 0.000000 8 C 3.445440 4.399248 0.000000 9 C 3.380620 4.864821 1.490294 0.000000 10 C 4.796857 3.350947 2.521613 2.707819 0.000000 11 C 4.260311 3.482088 1.523289 2.515433 1.489188 12 H 4.294831 5.401624 1.126121 2.118019 3.244529 13 H 2.653836 4.287146 1.124141 2.150745 3.311150 14 H 5.257571 4.275939 2.171681 3.276498 2.120842 15 H 4.034996 2.697419 2.179736 3.269977 2.149022 16 C 4.542283 5.162994 2.492451 1.393480 2.391783 17 C 5.162324 4.501739 2.892081 2.396004 1.394398 18 H 5.547037 3.057111 3.509855 3.798645 1.102590 19 H 3.140488 5.631289 2.204769 1.102106 3.797399 20 H 6.118255 5.073553 3.985998 3.399682 2.171757 21 H 5.158081 6.099668 3.470541 2.174150 3.390778 22 H 4.532929 2.931402 4.073492 3.616146 2.434781 23 H 2.927975 4.532041 3.498943 2.409126 3.638524 11 12 13 14 15 11 C 0.000000 12 H 2.174893 0.000000 13 H 2.182733 1.804768 0.000000 14 H 1.125749 2.269201 2.889591 0.000000 15 H 1.124695 2.925190 2.293889 1.801974 0.000000 16 C 2.891387 2.957891 3.395335 3.497048 3.821452 17 C 2.500368 3.446601 3.850190 3.002868 3.389343 18 H 2.203835 4.200945 4.189660 2.582417 2.488891 19 H 3.500947 2.602415 2.474062 4.232413 4.138055 20 H 3.476179 4.470152 4.948201 3.835845 4.307488 21 H 3.986808 3.794824 4.311541 4.530785 4.917109 22 H 3.523283 5.080544 4.467841 4.448283 3.650513 23 H 4.032587 4.422612 3.637534 5.072365 4.352107 16 17 18 19 20 16 C 0.000000 17 C 1.398794 0.000000 18 H 3.395327 2.171342 0.000000 19 H 2.173035 3.399454 4.878396 0.000000 20 H 2.177882 1.099628 2.512471 4.317788 0.000000 21 H 1.099343 2.169355 4.306737 2.521063 2.513453 22 H 3.252328 2.627713 2.526625 4.385591 2.875770 23 H 2.663339 3.309759 4.420010 2.472318 3.942629 21 22 23 21 H 0.000000 22 H 3.848968 0.000000 23 H 2.924545 2.694833 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 -1.447647 -1.123248 -0.231776 2 6 0 -0.302963 -0.718448 -1.090653 3 6 0 -0.277410 0.691391 -1.109780 4 6 0 -1.391671 1.158255 -0.248330 5 8 0 -2.071372 0.035152 0.273753 6 8 0 -1.830282 2.248717 0.078891 7 8 0 -1.935434 -2.188525 0.109780 8 6 0 1.004545 0.813970 1.411675 9 6 0 1.423287 1.330632 0.077999 10 6 0 1.313534 -1.372470 0.194080 11 6 0 0.909703 -0.705502 1.462842 12 1 0 1.766725 1.167307 2.161597 13 1 0 0.022795 1.273636 1.709280 14 1 0 1.582311 -1.091341 2.278953 15 1 0 -0.135521 -1.014575 1.740187 16 6 0 2.333911 0.603554 -0.686139 17 6 0 2.280753 -0.792947 -0.626276 18 1 0 1.109952 -2.454606 0.137163 19 1 0 1.302039 2.415422 -0.074211 20 1 0 2.869712 -1.409873 -1.320330 21 1 0 2.963489 1.099028 -1.438928 22 1 0 0.050634 -1.376565 -1.887560 23 1 0 0.088330 1.317710 -1.927397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207741 0.8835733 0.6766446 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8302462367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999159 0.030425 0.001603 0.027424 Ang= 4.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.502461935262E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9989 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 -0.000367616 0.000749551 0.001133730 2 6 0.000895012 -0.000138187 -0.000223476 3 6 0.001797793 -0.002885521 -0.000370142 4 6 -0.001234125 0.003280794 -0.001667163 5 8 0.000205584 -0.000254905 0.001494415 6 8 -0.000630881 0.000284564 0.000720843 7 8 0.000085705 0.000034070 -0.000403026 8 6 0.001492679 0.000272475 -0.000901877 9 6 -0.001115161 -0.000213668 0.000415059 10 6 0.000900657 0.000005401 -0.001058833 11 6 -0.000784693 0.000159194 0.001007846 12 1 -0.000077186 0.000410742 -0.000335780 13 1 -0.000709311 -0.000351616 -0.000400730 14 1 0.000122871 -0.000071331 0.000069531 15 1 -0.001044087 -0.000565764 0.000060843 16 6 0.001748263 -0.000566508 -0.002432241 17 6 -0.001658104 0.000403261 0.002205072 18 1 -0.000119912 -0.000201888 -0.000128005 19 1 0.000209033 -0.000332207 0.000129661 20 1 -0.000004158 -0.000002785 0.000727831 21 1 -0.000097655 0.000000569 0.000415964 22 1 0.000140628 -0.000140507 -0.000114540 23 1 0.000244663 0.000124264 -0.000344981 ------------------------------------------------------------------- Cartesian Forces: Max 0.003280794 RMS 0.000948477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003191777 RMS 0.000490360 Search for a saddle point. Step number 41 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 10 11 13 16 18 19 21 22 23 25 26 27 29 30 33 34 35 36 37 38 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07139 0.00191 0.00409 0.00755 0.00894 Eigenvalues --- 0.01080 0.01233 0.01374 0.01841 0.01964 Eigenvalues --- 0.02261 0.02422 0.02612 0.02761 0.03082 Eigenvalues --- 0.03253 0.03387 0.03772 0.03949 0.04182 Eigenvalues --- 0.04470 0.04572 0.04653 0.05473 0.05641 Eigenvalues --- 0.07380 0.07537 0.08160 0.08307 0.09262 Eigenvalues --- 0.09868 0.09990 0.11170 0.11303 0.12588 Eigenvalues --- 0.13654 0.15788 0.17304 0.17544 0.26851 Eigenvalues --- 0.27010 0.27623 0.29625 0.31411 0.32063 Eigenvalues --- 0.32496 0.34071 0.36033 0.36742 0.37340 Eigenvalues --- 0.37829 0.38953 0.39080 0.40279 0.40679 Eigenvalues --- 0.41562 0.43622 0.45150 0.48434 0.60192 Eigenvalues --- 0.78782 1.06733 1.08470 Eigenvectors required to have negative eigenvalues: R5 R8 R16 D80 D71 1 -0.53508 -0.49849 0.17069 -0.16517 0.14798 R23 D79 D65 D64 D15 1 -0.14788 -0.14722 0.14362 0.14107 -0.13328 RFO step: Lambda0=4.305828805D-09 Lambda=-3.38463042D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02926037 RMS(Int)= 0.00033353 Iteration 2 RMS(Cart)= 0.00042158 RMS(Int)= 0.00008367 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81045 0.00092 0.00000 0.00137 0.00138 2.81183 R2 2.66343 0.00027 0.00000 0.00069 0.00069 2.66412 R3 2.30625 0.00035 0.00000 0.00017 0.00017 2.30642 R4 2.66489 -0.00009 0.00000 -0.00018 -0.00025 2.66464 R5 4.09306 0.00094 0.00000 0.01015 0.01013 4.10318 R6 2.06423 0.00022 0.00000 0.00037 0.00037 2.06460 R7 2.80396 0.00319 0.00000 0.00891 0.00891 2.81287 R8 4.10198 0.00064 0.00000 -0.00133 -0.00136 4.10062 R9 2.06537 -0.00006 0.00000 -0.00067 -0.00067 2.06470 R10 2.66975 -0.00163 0.00000 -0.00665 -0.00665 2.66310 R11 2.30559 0.00093 0.00000 0.00099 0.00099 2.30658 R12 2.81625 0.00025 0.00000 -0.00087 -0.00086 2.81539 R13 2.87860 -0.00113 0.00000 -0.00216 -0.00214 2.87646 R14 2.12806 -0.00034 0.00000 -0.00001 -0.00001 2.12806 R15 2.12432 -0.00023 0.00000 -0.00032 -0.00032 2.12400 R16 2.63329 0.00033 0.00000 0.00197 0.00200 2.63529 R17 2.08268 0.00010 0.00000 0.00025 0.00025 2.08293 R18 2.81416 0.00079 0.00000 0.00122 0.00122 2.81538 R19 2.63503 0.00011 0.00000 -0.00005 -0.00002 2.63501 R20 2.08359 0.00008 0.00000 -0.00060 -0.00060 2.08299 R21 2.12736 -0.00006 0.00000 0.00073 0.00073 2.12808 R22 2.12537 -0.00024 0.00000 -0.00135 -0.00135 2.12401 R23 2.64334 -0.00207 0.00000 -0.00419 -0.00414 2.63920 R24 2.07746 0.00013 0.00000 0.00026 0.00026 2.07771 R25 2.07800 -0.00039 0.00000 -0.00029 -0.00029 2.07771 A1 1.90080 0.00070 0.00000 0.00243 0.00242 1.90322 A2 2.35582 -0.00059 0.00000 -0.00214 -0.00214 2.35368 A3 2.02657 -0.00011 0.00000 -0.00029 -0.00029 2.02628 A4 1.86910 -0.00042 0.00000 -0.00155 -0.00158 1.86751 A5 1.72105 0.00062 0.00000 0.01602 0.01619 1.73724 A6 2.10189 0.00021 0.00000 -0.00033 -0.00031 2.10158 A7 1.87172 -0.00015 0.00000 0.00386 0.00348 1.87520 A8 2.19761 0.00012 0.00000 0.00078 0.00082 2.19843 A9 1.58001 -0.00018 0.00000 -0.01505 -0.01491 1.56510 A10 1.86824 -0.00044 0.00000 -0.00133 -0.00131 1.86693 A11 1.87674 -0.00012 0.00000 -0.00144 -0.00180 1.87494 A12 2.20076 0.00012 0.00000 -0.00229 -0.00229 2.19847 A13 1.74977 0.00072 0.00000 -0.00958 -0.00947 1.74030 A14 2.10053 0.00014 0.00000 0.00113 0.00112 2.10165 A15 1.54920 -0.00014 0.00000 0.01425 0.01442 1.56362 A16 1.90256 0.00022 0.00000 0.00088 0.00085 1.90341 A17 2.35590 0.00012 0.00000 -0.00235 -0.00235 2.35354 A18 2.02467 -0.00034 0.00000 0.00157 0.00156 2.02623 A19 1.88380 -0.00006 0.00000 -0.00022 -0.00024 1.88357 A20 1.97509 0.00057 0.00000 0.00614 0.00590 1.98099 A21 1.87235 -0.00020 0.00000 0.00036 0.00041 1.87276 A22 1.91829 0.00059 0.00000 0.00574 0.00583 1.92413 A23 1.91001 -0.00030 0.00000 -0.00494 -0.00485 1.90517 A24 1.92262 -0.00059 0.00000 -0.00258 -0.00259 1.92003 A25 1.86136 -0.00009 0.00000 -0.00542 -0.00547 1.85589 A26 1.73904 0.00068 0.00000 0.00417 0.00408 1.74312 A27 1.62911 -0.00041 0.00000 -0.00878 -0.00881 1.62030 A28 1.69924 -0.00007 0.00000 0.00217 0.00225 1.70150 A29 2.08687 -0.00023 0.00000 0.00114 0.00108 2.08794 A30 2.01964 0.00028 0.00000 0.00270 0.00273 2.02237 A31 2.10567 -0.00013 0.00000 -0.00281 -0.00279 2.10288 A32 1.73932 0.00094 0.00000 0.00266 0.00257 1.74189 A33 1.61403 -0.00066 0.00000 0.00324 0.00320 1.61724 A34 1.69908 0.00008 0.00000 0.00405 0.00413 1.70322 A35 2.09809 -0.00048 0.00000 -0.00839 -0.00844 2.08966 A36 2.01914 -0.00002 0.00000 0.00234 0.00237 2.02151 A37 2.10088 0.00037 0.00000 0.00222 0.00221 2.10308 A38 1.98368 -0.00054 0.00000 -0.00220 -0.00246 1.98122 A39 1.90608 0.00023 0.00000 -0.00098 -0.00093 1.90515 A40 1.91799 -0.00013 0.00000 0.00198 0.00205 1.92004 A41 1.87771 0.00004 0.00000 -0.00460 -0.00450 1.87321 A42 1.91668 0.00073 0.00000 0.00783 0.00788 1.92456 A43 1.85699 -0.00032 0.00000 -0.00227 -0.00229 1.85470 A44 2.06305 -0.00042 0.00000 -0.00171 -0.00179 2.06126 A45 2.11132 -0.00019 0.00000 -0.00314 -0.00310 2.10822 A46 2.09559 0.00064 0.00000 0.00548 0.00551 2.10110 A47 2.05609 0.00094 0.00000 0.00561 0.00554 2.06162 A48 2.10561 0.00016 0.00000 0.00194 0.00197 2.10758 A49 2.10918 -0.00109 0.00000 -0.00776 -0.00773 2.10144 D1 -0.02249 0.00002 0.00000 0.01060 0.01066 -0.01183 D2 1.91676 -0.00002 0.00000 0.02056 0.02032 1.93708 D3 -2.69572 0.00019 0.00000 0.01246 0.01246 -2.68326 D4 3.11897 -0.00006 0.00000 0.00804 0.00814 3.12711 D5 -1.22495 -0.00010 0.00000 0.01800 0.01780 -1.20716 D6 0.44575 0.00011 0.00000 0.00990 0.00993 0.45568 D7 0.02139 0.00004 0.00000 -0.00509 -0.00517 0.01622 D8 -3.12010 0.00010 0.00000 -0.00308 -0.00318 -3.12328 D9 0.01431 -0.00007 0.00000 -0.01148 -0.01146 0.00284 D10 1.88151 0.00050 0.00000 -0.02345 -0.02343 1.85808 D11 -2.62722 0.00027 0.00000 -0.00681 -0.00686 -2.63408 D12 -1.81889 -0.00054 0.00000 -0.03037 -0.03041 -1.84930 D13 0.04831 0.00004 0.00000 -0.04234 -0.04237 0.00594 D14 1.82276 -0.00019 0.00000 -0.02571 -0.02581 1.79696 D15 2.65455 -0.00024 0.00000 -0.01390 -0.01384 2.64071 D16 -1.76143 0.00034 0.00000 -0.02587 -0.02580 -1.78724 D17 0.01302 0.00011 0.00000 -0.00924 -0.00924 0.00378 D18 -0.90256 0.00006 0.00000 0.02655 0.02645 -0.87611 D19 -3.01818 0.00056 0.00000 0.03402 0.03398 -2.98420 D20 1.15221 0.00028 0.00000 0.03067 0.03061 1.18282 D21 1.03460 -0.00020 0.00000 0.03222 0.03216 1.06675 D22 -1.08103 0.00030 0.00000 0.03968 0.03969 -1.04134 D23 3.08936 0.00003 0.00000 0.03634 0.03633 3.12569 D24 -3.01280 -0.00018 0.00000 0.02800 0.02797 -2.98483 D25 1.15476 0.00032 0.00000 0.03546 0.03551 1.19027 D26 -0.95804 0.00004 0.00000 0.03212 0.03214 -0.92590 D27 -0.00165 0.00009 0.00000 0.00871 0.00868 0.00703 D28 -3.13034 -0.00004 0.00000 -0.00182 -0.00190 -3.13224 D29 -1.95748 0.00007 0.00000 0.01458 0.01484 -1.94264 D30 1.19702 -0.00006 0.00000 0.00404 0.00426 1.20127 D31 2.67432 -0.00023 0.00000 0.00325 0.00327 2.67759 D32 -0.45437 -0.00036 0.00000 -0.00728 -0.00731 -0.46168 D33 -1.11447 0.00045 0.00000 0.03814 0.03822 -1.07625 D34 0.99302 0.00023 0.00000 0.03798 0.03795 1.03098 D35 3.11346 0.00001 0.00000 0.03379 0.03380 -3.13592 D36 0.83478 0.00022 0.00000 0.03228 0.03236 0.86714 D37 2.94227 0.00001 0.00000 0.03212 0.03210 2.97437 D38 -1.22047 -0.00021 0.00000 0.02793 0.02794 -1.19253 D39 2.94044 0.00039 0.00000 0.03546 0.03550 2.97593 D40 -1.23526 0.00018 0.00000 0.03530 0.03523 -1.20002 D41 0.88518 -0.00004 0.00000 0.03111 0.03108 0.91626 D42 -0.01248 -0.00007 0.00000 -0.00203 -0.00196 -0.01444 D43 3.11895 0.00003 0.00000 0.00623 0.00636 3.12532 D44 1.12597 -0.00015 0.00000 0.02223 0.02213 1.14810 D45 -0.60990 -0.00001 0.00000 0.02977 0.02978 -0.58012 D46 2.92476 0.00021 0.00000 0.02772 0.02770 2.95245 D47 -3.04877 -0.00031 0.00000 0.02009 0.01999 -3.02878 D48 1.49853 -0.00018 0.00000 0.02763 0.02765 1.52618 D49 -1.24999 0.00005 0.00000 0.02558 0.02556 -1.22443 D50 -1.03154 -0.00023 0.00000 0.01685 0.01677 -1.01477 D51 -2.76742 -0.00010 0.00000 0.02439 0.02443 -2.74299 D52 0.76724 0.00013 0.00000 0.02234 0.02234 0.78958 D53 0.04661 -0.00022 0.00000 -0.03966 -0.03971 0.00690 D54 2.14322 -0.00036 0.00000 -0.04766 -0.04770 2.09553 D55 -2.10911 -0.00069 0.00000 -0.04983 -0.04983 -2.15894 D56 -2.04034 -0.00012 0.00000 -0.04068 -0.04069 -2.08103 D57 0.05627 -0.00027 0.00000 -0.04868 -0.04868 0.00760 D58 2.08713 -0.00059 0.00000 -0.05085 -0.05081 2.03632 D59 2.20175 0.00051 0.00000 -0.02968 -0.02975 2.17200 D60 -1.98483 0.00037 0.00000 -0.03768 -0.03773 -2.02256 D61 0.04603 0.00005 0.00000 -0.03985 -0.03987 0.00616 D62 -1.18886 -0.00054 0.00000 -0.00751 -0.00735 -1.19621 D63 1.77876 -0.00027 0.00000 -0.00278 -0.00268 1.77608 D64 0.60988 -0.00004 0.00000 -0.00766 -0.00764 0.60224 D65 -2.70569 0.00024 0.00000 -0.00293 -0.00297 -2.70866 D66 -2.94444 -0.00018 0.00000 -0.00419 -0.00415 -2.94859 D67 0.02318 0.00009 0.00000 0.00054 0.00052 0.02370 D68 -1.18241 0.00047 0.00000 0.02726 0.02735 -1.15506 D69 2.98820 0.00049 0.00000 0.03313 0.03320 3.02140 D70 0.97402 0.00046 0.00000 0.03425 0.03431 1.00833 D71 0.53876 0.00014 0.00000 0.03056 0.03050 0.56926 D72 -1.57381 0.00016 0.00000 0.03642 0.03635 -1.53746 D73 2.69519 0.00014 0.00000 0.03755 0.03746 2.73265 D74 -2.98102 -0.00012 0.00000 0.02054 0.02055 -2.96047 D75 1.18959 -0.00010 0.00000 0.02640 0.02640 1.21599 D76 -0.82459 -0.00012 0.00000 0.02752 0.02750 -0.79709 D77 1.20191 0.00027 0.00000 -0.00517 -0.00534 1.19657 D78 -1.77312 0.00035 0.00000 -0.00300 -0.00310 -1.77622 D79 -0.59016 -0.00035 0.00000 -0.00877 -0.00878 -0.59893 D80 2.71800 -0.00027 0.00000 -0.00660 -0.00654 2.71146 D81 2.94737 0.00002 0.00000 0.00184 0.00177 2.94914 D82 -0.02766 0.00010 0.00000 0.00401 0.00401 -0.02365 D83 0.00347 0.00013 0.00000 -0.00334 -0.00331 0.00016 D84 2.97814 0.00018 0.00000 -0.00454 -0.00458 2.97356 D85 -2.96577 -0.00006 0.00000 -0.00714 -0.00708 -2.97285 D86 0.00890 -0.00001 0.00000 -0.00834 -0.00835 0.00056 Item Value Threshold Converged? Maximum Force 0.003192 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.110005 0.001800 NO RMS Displacement 0.029256 0.001200 NO Predicted change in Energy=-1.793494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087193 1.263765 -1.144539 2 6 0 0.995802 0.166236 -0.715742 3 6 0 0.996938 0.159139 0.694306 4 6 0 0.085421 1.250307 1.134923 5 8 0 -0.453536 1.886541 -0.001175 6 8 0 -0.273081 1.688410 2.216301 7 8 0 -0.268055 1.716199 -2.220985 8 6 0 -1.481745 -1.215610 0.751069 9 6 0 -0.156507 -1.563052 1.336430 10 6 0 -0.169516 -1.543458 -1.374206 11 6 0 -1.487636 -1.199508 -0.770992 12 1 0 -2.220489 -1.983510 1.115391 13 1 0 -1.834321 -0.224745 1.147543 14 1 0 -2.235038 -1.953959 -1.145651 15 1 0 -1.837055 -0.198342 -1.143688 16 6 0 0.678738 -2.458301 0.668878 17 6 0 0.671834 -2.448135 -0.727673 18 1 0 -0.078715 -1.372267 -2.459311 19 1 0 -0.054756 -1.407132 2.422833 20 1 0 1.422385 -3.020016 -1.292004 21 1 0 1.435265 -3.037980 1.217048 22 1 0 1.818219 -0.154251 -1.359603 23 1 0 1.821626 -0.164697 1.333664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487954 0.000000 3 C 2.330062 1.410067 0.000000 4 C 2.279503 2.330014 1.488507 0.000000 5 O 1.409794 2.360219 2.360400 1.409251 0.000000 6 O 3.406665 3.538919 2.503614 1.220588 2.233611 7 O 1.220504 2.503093 3.538864 3.406482 2.234048 8 C 3.493165 3.193629 2.834966 2.946879 3.353569 9 C 3.769017 2.920558 2.169954 2.830922 3.711752 10 C 2.828277 2.171312 2.922019 3.763754 3.705506 11 C 2.947429 2.834743 3.188437 3.479743 3.344500 12 H 4.580117 4.280067 3.888457 3.971797 4.398424 13 H 3.340886 3.410907 2.892891 2.421021 2.771939 14 H 3.968187 3.888235 4.277418 4.566494 4.385546 15 H 2.416711 2.888102 3.396695 3.314599 2.750673 16 C 4.182366 2.984274 2.636834 3.784573 4.539677 17 C 3.780712 2.634394 2.987574 4.182298 4.536923 18 H 2.950393 2.561564 3.667089 4.452343 4.099117 19 H 4.458698 3.664670 2.558725 2.956407 4.108908 20 H 4.489462 3.265923 3.772726 5.090492 5.409217 21 H 5.089146 3.767732 3.269092 4.496468 5.413182 22 H 2.247994 1.092538 2.234113 3.346346 3.342309 23 H 3.345184 2.234181 1.092592 2.248587 3.341517 6 7 8 9 10 6 O 0.000000 7 O 4.437375 0.000000 8 C 3.470030 4.347602 0.000000 9 C 3.370425 4.839537 1.489839 0.000000 10 C 4.831918 3.369289 2.519171 2.710737 0.000000 11 C 4.328872 3.477240 1.522158 2.518987 1.489835 12 H 4.299697 5.350817 1.126118 2.117939 3.255492 13 H 2.690702 4.191352 1.123973 2.154485 3.296938 14 H 5.330933 4.300631 2.170289 3.260955 2.118285 15 H 4.158771 2.699592 2.179721 3.292060 2.154800 16 C 4.527216 5.164704 2.493736 1.394536 2.393880 17 C 5.164383 4.522725 2.888546 2.393751 1.394386 18 H 5.591679 3.103429 3.507075 3.801329 1.102273 19 H 3.110097 5.600512 2.206303 1.102241 3.801217 20 H 6.111635 5.113934 3.982964 3.394747 2.172816 21 H 5.124033 6.109302 3.470896 2.173339 3.394630 22 H 4.533875 2.931399 4.058471 3.626686 2.425119 23 H 2.932721 4.532114 3.515124 2.422481 3.632931 11 12 13 14 15 11 C 0.000000 12 H 2.170294 0.000000 13 H 2.179709 1.800948 0.000000 14 H 1.126134 2.261282 2.899913 0.000000 15 H 1.123979 2.904700 2.291385 1.800162 0.000000 16 C 2.889803 2.971585 3.396080 3.469433 3.836929 17 C 2.494846 3.460968 3.839364 2.978057 3.395462 18 H 2.205748 4.211806 4.172332 2.591100 2.490125 19 H 3.506675 2.594612 2.488223 4.217431 4.166273 20 H 3.471876 4.487809 4.936706 3.812433 4.313675 21 H 3.984424 3.806150 4.313852 4.497619 4.934034 22 H 3.516774 5.077691 4.430779 4.440002 3.661911 23 H 4.056060 4.437839 3.661174 5.079861 4.418637 16 17 18 19 20 16 C 0.000000 17 C 1.396605 0.000000 18 H 3.396876 2.172414 0.000000 19 H 2.172401 3.396661 4.882327 0.000000 20 H 2.171081 1.099474 2.516145 4.310841 0.000000 21 H 1.099478 2.170872 4.310725 2.516693 2.509149 22 H 3.274415 2.641105 2.508243 4.402791 2.893763 23 H 2.647405 3.284086 4.410916 2.500149 3.899535 21 22 23 21 H 0.000000 22 H 3.886087 0.000000 23 H 2.901487 2.693289 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 -1.428845 -1.137960 -0.237333 2 6 0 -0.294020 -0.707050 -1.097854 3 6 0 -0.291457 0.703010 -1.101259 4 6 0 -1.422876 1.141534 -0.239144 5 8 0 -2.078385 0.004238 0.273549 6 8 0 -1.879749 2.222053 0.097876 7 8 0 -1.892888 -2.215302 0.099755 8 6 0 0.973364 0.768517 1.435071 9 6 0 1.376539 1.352795 0.125228 10 6 0 1.365193 -1.357865 0.142325 11 6 0 0.961959 -0.753577 1.443035 12 1 0 1.707028 1.136633 2.206025 13 1 0 -0.033257 1.162290 1.743247 14 1 0 1.684208 -1.124467 2.223403 15 1 0 -0.052317 -1.129008 1.749015 16 6 0 2.309628 0.686814 -0.668841 17 6 0 2.303702 -0.709749 -0.659835 18 1 0 1.201661 -2.443685 0.046109 19 1 0 1.221694 2.438501 0.014768 20 1 0 2.909695 -1.273440 -1.383622 21 1 0 2.920061 1.235632 -1.400293 22 1 0 0.064222 -1.351228 -1.904289 23 1 0 0.066065 1.342049 -1.912162 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200902 0.8803432 0.6751682 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5204773038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999874 -0.011455 -0.001421 -0.010934 Ang= -1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504173911232E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9989 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 -0.000144667 0.000008561 0.000014445 2 6 0.000093304 -0.000001438 -0.000077150 3 6 -0.000177491 -0.000074741 0.000079624 4 6 0.000108694 -0.000187042 0.000228599 5 8 -0.000080962 0.000055243 -0.000245726 6 8 0.000070979 -0.000034685 -0.000034296 7 8 -0.000018441 0.000021208 -0.000021973 8 6 0.000139530 0.000129032 -0.000069281 9 6 -0.000015741 -0.000083786 0.000023172 10 6 -0.000044462 0.000118531 0.000003486 11 6 0.000048950 -0.000064160 0.000066986 12 1 -0.000028815 0.000028525 0.000025603 13 1 0.000004704 0.000004169 0.000025976 14 1 0.000007628 -0.000030547 0.000001020 15 1 0.000048628 0.000032661 -0.000043760 16 6 0.000061866 0.000122629 0.000136463 17 6 -0.000090302 -0.000012067 -0.000149713 18 1 0.000058621 0.000007463 0.000021470 19 1 -0.000024690 -0.000022864 -0.000003496 20 1 0.000018260 -0.000008318 -0.000002624 21 1 -0.000005358 0.000023822 0.000033292 22 1 0.000004040 -0.000018313 -0.000037908 23 1 -0.000034276 -0.000013884 0.000025791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245726 RMS 0.000078147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252224 RMS 0.000045087 Search for a saddle point. Step number 42 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 10 11 13 16 18 19 21 22 23 25 27 28 29 30 33 34 35 36 37 38 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07062 0.00187 0.00344 0.00813 0.00875 Eigenvalues --- 0.01154 0.01198 0.01364 0.01903 0.01973 Eigenvalues --- 0.02304 0.02387 0.02623 0.02786 0.03136 Eigenvalues --- 0.03253 0.03394 0.03792 0.03994 0.04206 Eigenvalues --- 0.04474 0.04575 0.04657 0.05467 0.05650 Eigenvalues --- 0.07391 0.07529 0.08154 0.08321 0.09264 Eigenvalues --- 0.09881 0.10032 0.11201 0.11321 0.12615 Eigenvalues --- 0.13690 0.15821 0.17320 0.17619 0.26881 Eigenvalues --- 0.27038 0.27654 0.29658 0.31404 0.32064 Eigenvalues --- 0.32487 0.34090 0.36036 0.36744 0.37354 Eigenvalues --- 0.37908 0.38958 0.39083 0.40299 0.40752 Eigenvalues --- 0.41656 0.43789 0.45224 0.48507 0.60207 Eigenvalues --- 0.78758 1.06734 1.08482 Eigenvectors required to have negative eigenvalues: R5 R8 R16 D80 R23 1 -0.53300 -0.50118 0.17014 -0.16387 -0.14861 D71 D79 D65 D64 D11 1 0.14824 -0.14632 0.14478 0.14269 0.13221 RFO step: Lambda0=9.985222926D-09 Lambda=-5.62709344D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00516894 RMS(Int)= 0.00000973 Iteration 2 RMS(Cart)= 0.00001277 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81183 0.00010 0.00000 0.00059 0.00059 2.81242 R2 2.66412 -0.00005 0.00000 -0.00032 -0.00032 2.66381 R3 2.30642 0.00003 0.00000 0.00007 0.00007 2.30649 R4 2.66464 0.00009 0.00000 0.00018 0.00018 2.66482 R5 4.10318 -0.00016 0.00000 -0.00248 -0.00248 4.10070 R6 2.06460 0.00003 0.00000 0.00007 0.00007 2.06467 R7 2.81287 -0.00015 0.00000 -0.00083 -0.00083 2.81204 R8 4.10062 -0.00015 0.00000 0.00042 0.00042 4.10104 R9 2.06470 -0.00001 0.00000 -0.00001 -0.00001 2.06469 R10 2.66310 0.00025 0.00000 0.00122 0.00122 2.66432 R11 2.30658 -0.00006 0.00000 -0.00017 -0.00017 2.30641 R12 2.81539 -0.00006 0.00000 -0.00009 -0.00009 2.81530 R13 2.87646 0.00000 0.00000 -0.00014 -0.00014 2.87632 R14 2.12806 0.00001 0.00000 0.00011 0.00011 2.12817 R15 2.12400 0.00001 0.00000 0.00008 0.00008 2.12408 R16 2.63529 -0.00007 0.00000 -0.00035 -0.00035 2.63494 R17 2.08293 -0.00001 0.00000 0.00003 0.00003 2.08296 R18 2.81538 -0.00009 0.00000 -0.00003 -0.00003 2.81535 R19 2.63501 -0.00001 0.00000 0.00009 0.00009 2.63510 R20 2.08299 -0.00002 0.00000 -0.00005 -0.00005 2.08294 R21 2.12808 0.00002 0.00000 0.00002 0.00002 2.12810 R22 2.12401 0.00003 0.00000 0.00009 0.00009 2.12410 R23 2.63920 0.00017 0.00000 0.00046 0.00046 2.63966 R24 2.07771 0.00000 0.00000 0.00001 0.00001 2.07772 R25 2.07771 0.00002 0.00000 0.00002 0.00002 2.07773 A1 1.90322 -0.00003 0.00000 0.00018 0.00017 1.90339 A2 2.35368 0.00003 0.00000 -0.00013 -0.00013 2.35355 A3 2.02628 0.00000 0.00000 -0.00005 -0.00004 2.02623 A4 1.86751 0.00002 0.00000 -0.00037 -0.00037 1.86714 A5 1.73724 -0.00006 0.00000 0.00211 0.00212 1.73936 A6 2.10158 0.00001 0.00000 -0.00006 -0.00006 2.10152 A7 1.87520 -0.00003 0.00000 -0.00030 -0.00031 1.87489 A8 2.19843 0.00000 0.00000 0.00016 0.00016 2.19859 A9 1.56510 0.00002 0.00000 -0.00100 -0.00100 1.56410 A10 1.86693 0.00002 0.00000 0.00052 0.00052 1.86745 A11 1.87494 0.00005 0.00000 0.00046 0.00045 1.87539 A12 2.19847 0.00000 0.00000 0.00026 0.00026 2.19873 A13 1.74030 -0.00006 0.00000 -0.00308 -0.00307 1.73723 A14 2.10165 -0.00002 0.00000 -0.00019 -0.00019 2.10146 A15 1.56362 0.00000 0.00000 0.00108 0.00109 1.56470 A16 1.90341 0.00000 0.00000 -0.00018 -0.00018 1.90323 A17 2.35354 -0.00005 0.00000 0.00019 0.00019 2.35373 A18 2.02623 0.00006 0.00000 -0.00001 -0.00001 2.02622 A19 1.88357 0.00000 0.00000 -0.00015 -0.00015 1.88342 A20 1.98099 0.00000 0.00000 0.00018 0.00017 1.98116 A21 1.87276 0.00000 0.00000 0.00020 0.00020 1.87296 A22 1.92413 -0.00001 0.00000 0.00010 0.00010 1.92423 A23 1.90517 -0.00001 0.00000 -0.00010 -0.00010 1.90507 A24 1.92003 0.00004 0.00000 0.00047 0.00047 1.92050 A25 1.85589 -0.00001 0.00000 -0.00093 -0.00093 1.85495 A26 1.74312 -0.00010 0.00000 -0.00090 -0.00090 1.74222 A27 1.62030 0.00002 0.00000 -0.00225 -0.00225 1.61805 A28 1.70150 0.00004 0.00000 0.00124 0.00124 1.70274 A29 2.08794 0.00003 0.00000 0.00138 0.00138 2.08932 A30 2.02237 0.00000 0.00000 -0.00040 -0.00040 2.02197 A31 2.10288 -0.00001 0.00000 -0.00020 -0.00020 2.10268 A32 1.74189 -0.00008 0.00000 -0.00016 -0.00016 1.74173 A33 1.61724 0.00005 0.00000 0.00190 0.00190 1.61914 A34 1.70322 -0.00001 0.00000 -0.00065 -0.00065 1.70257 A35 2.08966 -0.00001 0.00000 -0.00056 -0.00056 2.08909 A36 2.02151 0.00003 0.00000 0.00075 0.00075 2.02226 A37 2.10308 -0.00001 0.00000 -0.00065 -0.00065 2.10243 A38 1.98122 0.00005 0.00000 -0.00006 -0.00007 1.98115 A39 1.90515 -0.00002 0.00000 0.00009 0.00009 1.90524 A40 1.92004 0.00003 0.00000 0.00024 0.00024 1.92028 A41 1.87321 0.00000 0.00000 -0.00014 -0.00013 1.87307 A42 1.92456 -0.00008 0.00000 -0.00077 -0.00076 1.92380 A43 1.85470 0.00002 0.00000 0.00069 0.00069 1.85539 A44 2.06126 0.00000 0.00000 0.00011 0.00010 2.06137 A45 2.10822 -0.00004 0.00000 -0.00032 -0.00032 2.10790 A46 2.10110 0.00004 0.00000 0.00029 0.00029 2.10139 A47 2.06162 -0.00002 0.00000 -0.00023 -0.00023 2.06139 A48 2.10758 0.00001 0.00000 0.00015 0.00015 2.10773 A49 2.10144 0.00000 0.00000 0.00007 0.00007 2.10151 D1 -0.01183 0.00003 0.00000 0.00175 0.00176 -0.01008 D2 1.93708 -0.00002 0.00000 0.00215 0.00214 1.93923 D3 -2.68326 -0.00002 0.00000 0.00224 0.00223 -2.68103 D4 3.12711 0.00003 0.00000 0.00077 0.00077 3.12788 D5 -1.20716 -0.00002 0.00000 0.00117 0.00116 -1.20600 D6 0.45568 -0.00002 0.00000 0.00125 0.00125 0.45693 D7 0.01622 -0.00001 0.00000 -0.00006 -0.00006 0.01616 D8 -3.12328 -0.00001 0.00000 0.00072 0.00072 -3.12256 D9 0.00284 -0.00004 0.00000 -0.00264 -0.00264 0.00021 D10 1.85808 -0.00008 0.00000 -0.00570 -0.00570 1.85239 D11 -2.63408 -0.00004 0.00000 -0.00377 -0.00377 -2.63785 D12 -1.84930 0.00003 0.00000 -0.00474 -0.00474 -1.85404 D13 0.00594 -0.00001 0.00000 -0.00780 -0.00780 -0.00186 D14 1.79696 0.00003 0.00000 -0.00586 -0.00587 1.79109 D15 2.64071 0.00002 0.00000 -0.00324 -0.00324 2.63747 D16 -1.78724 -0.00002 0.00000 -0.00630 -0.00630 -1.79353 D17 0.00378 0.00002 0.00000 -0.00437 -0.00437 -0.00059 D18 -0.87611 0.00002 0.00000 0.00623 0.00623 -0.86988 D19 -2.98420 0.00003 0.00000 0.00640 0.00640 -2.97780 D20 1.18282 0.00003 0.00000 0.00680 0.00680 1.18962 D21 1.06675 0.00001 0.00000 0.00659 0.00658 1.07334 D22 -1.04134 0.00002 0.00000 0.00675 0.00675 -1.03459 D23 3.12569 0.00002 0.00000 0.00716 0.00715 3.13284 D24 -2.98483 0.00001 0.00000 0.00629 0.00629 -2.97854 D25 1.19027 0.00002 0.00000 0.00645 0.00645 1.19672 D26 -0.92590 0.00002 0.00000 0.00686 0.00686 -0.91904 D27 0.00703 0.00003 0.00000 0.00270 0.00270 0.00973 D28 -3.13224 0.00003 0.00000 0.00317 0.00317 -3.12907 D29 -1.94264 0.00000 0.00000 0.00326 0.00327 -1.93937 D30 1.20127 -0.00001 0.00000 0.00374 0.00374 1.20502 D31 2.67759 0.00004 0.00000 0.00389 0.00389 2.68148 D32 -0.46168 0.00003 0.00000 0.00437 0.00437 -0.45732 D33 -1.07625 -0.00001 0.00000 0.00624 0.00624 -1.07001 D34 1.03098 0.00001 0.00000 0.00699 0.00699 1.03797 D35 -3.13592 0.00001 0.00000 0.00654 0.00655 -3.12937 D36 0.86714 0.00000 0.00000 0.00570 0.00570 0.87284 D37 2.97437 0.00002 0.00000 0.00646 0.00646 2.98082 D38 -1.19253 0.00002 0.00000 0.00601 0.00601 -1.18652 D39 2.97593 -0.00002 0.00000 0.00543 0.00543 2.98136 D40 -1.20002 0.00000 0.00000 0.00619 0.00619 -1.19384 D41 0.91626 0.00000 0.00000 0.00574 0.00574 0.92200 D42 -0.01444 -0.00001 0.00000 -0.00159 -0.00159 -0.01603 D43 3.12532 -0.00001 0.00000 -0.00197 -0.00196 3.12335 D44 1.14810 0.00003 0.00000 0.00351 0.00350 1.15160 D45 -0.58012 0.00006 0.00000 0.00634 0.00634 -0.57378 D46 2.95245 0.00002 0.00000 0.00433 0.00433 2.95678 D47 -3.02878 0.00002 0.00000 0.00363 0.00362 -3.02516 D48 1.52618 0.00005 0.00000 0.00646 0.00646 1.53264 D49 -1.22443 0.00000 0.00000 0.00445 0.00445 -1.21998 D50 -1.01477 -0.00001 0.00000 0.00268 0.00268 -1.01209 D51 -2.74299 0.00003 0.00000 0.00552 0.00552 -2.73747 D52 0.78958 -0.00002 0.00000 0.00351 0.00351 0.79309 D53 0.00690 -0.00003 0.00000 -0.00720 -0.00720 -0.00031 D54 2.09553 -0.00002 0.00000 -0.00735 -0.00735 2.08817 D55 -2.15894 0.00001 0.00000 -0.00633 -0.00633 -2.16527 D56 -2.08103 -0.00003 0.00000 -0.00750 -0.00750 -2.08853 D57 0.00760 -0.00002 0.00000 -0.00765 -0.00765 -0.00005 D58 2.03632 0.00001 0.00000 -0.00663 -0.00663 2.02969 D59 2.17200 -0.00002 0.00000 -0.00658 -0.00658 2.16541 D60 -2.02256 -0.00001 0.00000 -0.00673 -0.00673 -2.02929 D61 0.00616 0.00002 0.00000 -0.00571 -0.00571 0.00045 D62 -1.19621 0.00003 0.00000 -0.00051 -0.00050 -1.19671 D63 1.77608 0.00005 0.00000 0.00003 0.00003 1.77611 D64 0.60224 -0.00007 0.00000 -0.00264 -0.00265 0.59959 D65 -2.70866 -0.00005 0.00000 -0.00211 -0.00211 -2.71077 D66 -2.94859 -0.00002 0.00000 -0.00056 -0.00056 -2.94915 D67 0.02370 0.00000 0.00000 -0.00003 -0.00003 0.02367 D68 -1.15506 -0.00002 0.00000 0.00308 0.00308 -1.15198 D69 3.02140 -0.00002 0.00000 0.00310 0.00310 3.02450 D70 1.00833 -0.00001 0.00000 0.00275 0.00275 1.01108 D71 0.56926 -0.00001 0.00000 0.00508 0.00508 0.57435 D72 -1.53746 -0.00001 0.00000 0.00510 0.00510 -1.53236 D73 2.73265 0.00000 0.00000 0.00476 0.00476 2.73741 D74 -2.96047 0.00002 0.00000 0.00369 0.00369 -2.95678 D75 1.21599 0.00002 0.00000 0.00371 0.00371 1.21970 D76 -0.79709 0.00003 0.00000 0.00337 0.00336 -0.79372 D77 1.19657 -0.00003 0.00000 -0.00040 -0.00040 1.19617 D78 -1.77622 -0.00002 0.00000 -0.00033 -0.00033 -1.77655 D79 -0.59893 0.00003 0.00000 -0.00125 -0.00125 -0.60018 D80 2.71146 0.00004 0.00000 -0.00118 -0.00118 2.71028 D81 2.94914 -0.00001 0.00000 -0.00011 -0.00011 2.94903 D82 -0.02365 0.00000 0.00000 -0.00004 -0.00004 -0.02369 D83 0.00016 0.00003 0.00000 0.00016 0.00016 0.00031 D84 2.97356 0.00002 0.00000 0.00010 0.00010 2.97366 D85 -2.97285 0.00001 0.00000 -0.00032 -0.00032 -2.97316 D86 0.00056 0.00000 0.00000 -0.00038 -0.00038 0.00018 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.021254 0.001800 NO RMS Displacement 0.005169 0.001200 NO Predicted change in Energy=-2.814052D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080960 1.264361 -1.140646 2 6 0 0.993261 0.167269 -0.717523 3 6 0 0.998997 0.157258 0.692592 4 6 0 0.090215 1.247739 1.139041 5 8 0 -0.455186 1.885029 0.005812 6 8 0 -0.262048 1.685350 2.222567 7 8 0 -0.279302 1.718149 -2.214893 8 6 0 -1.482079 -1.211463 0.747684 9 6 0 -0.158932 -1.561734 1.335963 10 6 0 -0.166857 -1.544773 -1.374735 11 6 0 -1.486607 -1.202162 -0.774366 12 1 0 -2.224604 -1.974496 1.114714 13 1 0 -1.831447 -0.217729 1.139916 14 1 0 -2.231223 -1.960647 -1.146443 15 1 0 -1.837852 -0.203478 -1.152108 16 6 0 0.677705 -2.457321 0.671003 17 6 0 0.673498 -2.448739 -0.725814 18 1 0 -0.073549 -1.375023 -2.459828 19 1 0 -0.059433 -1.405174 2.422496 20 1 0 1.425229 -3.021093 -1.288115 21 1 0 1.432947 -3.036417 1.221569 22 1 0 1.814294 -0.149849 -1.364874 23 1 0 1.824986 -0.169426 1.328801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488266 0.000000 3 C 2.330070 1.410162 0.000000 4 C 2.279766 2.330179 1.488069 0.000000 5 O 1.409627 2.360490 2.360404 1.409896 0.000000 6 O 3.406770 3.538997 2.503222 1.220500 2.234094 7 O 1.220541 2.503350 3.538912 3.406861 2.233901 8 C 3.484047 3.189834 2.834108 2.944986 3.345616 9 C 3.765362 2.921268 2.170175 2.827365 3.706379 10 C 2.829743 2.169998 2.920611 3.766069 3.708448 11 C 2.945362 2.833429 3.190331 3.485614 3.347127 12 H 4.570828 4.277722 3.887694 3.967590 4.388216 13 H 3.324884 3.402540 2.890005 2.416688 2.757150 14 H 3.968236 3.887068 4.278071 4.572335 4.389901 15 H 2.415889 2.888169 3.403051 3.327587 2.759422 16 C 4.181997 2.985976 2.634335 3.780433 4.536731 17 C 3.782895 2.635492 2.984802 4.181131 4.537703 18 H 2.954736 2.559761 3.665514 4.456182 4.105237 19 H 4.454448 3.666124 2.560085 2.950864 4.101515 20 H 4.493765 3.267694 3.769189 5.088838 5.411122 21 H 5.089658 3.770545 3.266143 4.490404 5.409597 22 H 2.248270 1.092576 2.234321 3.345936 3.342163 23 H 3.345974 2.234407 1.092585 2.248065 3.342195 6 7 8 9 10 6 O 0.000000 7 O 4.437615 0.000000 8 C 3.472072 4.336608 0.000000 9 C 3.367529 4.835360 1.489791 0.000000 10 C 4.835632 3.371227 2.519040 2.710763 0.000000 11 C 4.338073 3.472884 1.522085 2.519028 1.489820 12 H 4.298073 5.339112 1.126176 2.118094 3.258273 13 H 2.693856 4.172711 1.124016 2.154551 3.294749 14 H 5.340522 4.299433 2.170302 3.258199 2.118177 15 H 4.176034 2.692813 2.179867 3.294561 2.154265 16 C 4.522412 5.165154 2.494536 1.394350 2.393966 17 C 5.163225 4.526383 2.889387 2.393876 1.394435 18 H 5.596984 3.109669 3.506970 3.801339 1.102247 19 H 3.103605 5.595433 2.206001 1.102254 3.801315 20 H 6.109206 5.121011 3.983927 3.394861 2.172962 21 H 5.115671 6.111216 3.471656 2.172983 3.394874 22 H 4.533088 2.931740 4.056599 3.630642 2.422988 23 H 2.931676 4.533071 3.515710 2.423737 3.628791 11 12 13 14 15 11 C 0.000000 12 H 2.170199 0.000000 13 H 2.180022 1.800399 0.000000 14 H 1.126142 2.261210 2.902588 0.000000 15 H 1.124025 2.902510 2.292077 1.800671 0.000000 16 C 2.889423 2.975466 3.395806 3.465785 3.838173 17 C 2.494467 3.465753 3.838372 2.975327 3.395557 18 H 2.206217 4.214707 4.169854 2.592970 2.489059 19 H 3.506846 2.592756 2.488991 4.214564 4.169490 20 H 3.471489 4.493354 4.935597 3.809759 4.313369 21 H 3.983973 3.810088 4.313692 4.493429 4.935383 22 H 3.514543 5.078424 4.423800 4.437670 3.658732 23 H 4.056661 4.438838 3.661627 5.078202 4.424076 16 17 18 19 20 16 C 0.000000 17 C 1.396850 0.000000 18 H 3.396742 2.172038 0.000000 19 H 2.172122 3.396774 4.882437 0.000000 20 H 2.171352 1.099486 2.515709 4.310922 0.000000 21 H 1.099483 2.171273 4.310735 2.516024 2.509742 22 H 3.280404 2.644751 2.502784 4.408045 2.898500 23 H 2.642615 3.277596 4.405861 2.504850 3.891023 21 22 23 21 H 0.000000 22 H 3.894532 0.000000 23 H 2.895657 2.693767 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 -1.425783 -1.139350 -0.238246 2 6 0 -0.292294 -0.705384 -1.099531 3 6 0 -0.291641 0.704778 -1.099725 4 6 0 -1.424292 1.140416 -0.238521 5 8 0 -2.077366 0.000854 0.274024 6 8 0 -1.884434 2.219625 0.097928 7 8 0 -1.887746 -2.217988 0.097682 8 6 0 0.965517 0.759259 1.439715 9 6 0 1.369994 1.355022 0.135513 10 6 0 1.371158 -1.355739 0.132887 11 6 0 0.966389 -0.762825 1.438329 12 1 0 1.692419 1.128445 2.216625 13 1 0 -0.045355 1.143512 1.746147 14 1 0 1.693689 -1.132764 2.214457 15 1 0 -0.044267 -1.148564 1.743635 16 6 0 2.306241 0.699303 -0.663038 17 6 0 2.306993 -0.697546 -0.664261 18 1 0 1.213098 -2.441563 0.028234 19 1 0 1.210596 2.440872 0.033103 20 1 0 2.915875 -1.253089 -1.391933 21 1 0 2.914435 1.256652 -1.389898 22 1 0 0.065255 -1.347398 -1.908048 23 1 0 0.066942 1.346368 -1.908132 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200753 0.8808218 0.6753911 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5564812739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001986 0.000196 -0.001301 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504195897624E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9989 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 0.000034348 0.000027089 0.000035880 2 6 -0.000058273 -0.000036600 -0.000016151 3 6 -0.000026784 -0.000046932 0.000066894 4 6 -0.000081510 0.000120695 -0.000199699 5 8 0.000091437 -0.000131256 0.000128825 6 8 -0.000013843 0.000020318 0.000035670 7 8 -0.000010604 -0.000029990 -0.000004616 8 6 0.000012709 -0.000055418 -0.000011181 9 6 -0.000004361 0.000108129 0.000057909 10 6 0.000007223 0.000034522 -0.000002602 11 6 0.000076255 0.000041455 -0.000009768 12 1 0.000002414 0.000001438 0.000003335 13 1 0.000016906 0.000005623 -0.000014978 14 1 -0.000005382 0.000011928 -0.000000756 15 1 -0.000038547 -0.000018391 0.000001286 16 6 0.000001725 -0.000088576 -0.000233503 17 6 0.000001472 -0.000007874 0.000160451 18 1 -0.000028701 0.000009675 -0.000006679 19 1 -0.000001017 0.000004354 0.000010100 20 1 0.000006789 0.000009520 0.000021156 21 1 0.000000496 0.000006845 -0.000005393 22 1 0.000007944 0.000011300 -0.000009712 23 1 0.000009305 0.000002148 -0.000006469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233503 RMS 0.000059220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178967 RMS 0.000024544 Search for a saddle point. Step number 43 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 10 11 13 16 18 19 20 21 22 23 24 25 27 28 29 30 33 34 35 36 37 38 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06989 0.00171 0.00440 0.00799 0.00863 Eigenvalues --- 0.01106 0.01239 0.01354 0.01851 0.01990 Eigenvalues --- 0.02318 0.02369 0.02617 0.02809 0.03119 Eigenvalues --- 0.03248 0.03402 0.03794 0.04013 0.04212 Eigenvalues --- 0.04474 0.04582 0.04658 0.05477 0.05653 Eigenvalues --- 0.07400 0.07540 0.08158 0.08322 0.09248 Eigenvalues --- 0.09879 0.10072 0.11199 0.11322 0.12658 Eigenvalues --- 0.13632 0.15854 0.17362 0.17715 0.26943 Eigenvalues --- 0.27065 0.27678 0.29851 0.31431 0.32065 Eigenvalues --- 0.32520 0.34098 0.36054 0.36745 0.37371 Eigenvalues --- 0.37992 0.38985 0.39120 0.40316 0.40828 Eigenvalues --- 0.41774 0.43920 0.45293 0.48610 0.60216 Eigenvalues --- 0.78735 1.06738 1.08489 Eigenvectors required to have negative eigenvalues: R5 R8 R16 D80 R23 1 0.52775 0.50937 -0.16925 0.16058 0.14938 D71 D64 D65 D79 D45 1 -0.14891 -0.14782 -0.14656 0.14325 0.13161 RFO step: Lambda0=1.272561987D-07 Lambda=-6.40067113D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076455 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81242 -0.00006 0.00000 -0.00012 -0.00012 2.81230 R2 2.66381 -0.00003 0.00000 0.00001 0.00001 2.66382 R3 2.30649 0.00000 0.00000 -0.00001 -0.00001 2.30647 R4 2.66482 0.00000 0.00000 -0.00009 -0.00009 2.66473 R5 4.10070 -0.00004 0.00000 0.00048 0.00048 4.10118 R6 2.06467 0.00001 0.00000 0.00001 0.00001 2.06468 R7 2.81204 0.00004 0.00000 0.00019 0.00019 2.81223 R8 4.10104 -0.00004 0.00000 0.00082 0.00082 4.10186 R9 2.06469 0.00000 0.00000 -0.00003 -0.00003 2.06466 R10 2.66432 -0.00018 0.00000 -0.00056 -0.00056 2.66376 R11 2.30641 0.00004 0.00000 0.00008 0.00008 2.30649 R12 2.81530 -0.00003 0.00000 0.00001 0.00001 2.81531 R13 2.87632 -0.00002 0.00000 0.00005 0.00005 2.87638 R14 2.12817 0.00000 0.00000 -0.00004 -0.00004 2.12813 R15 2.12408 -0.00001 0.00000 0.00000 0.00000 2.12408 R16 2.63494 0.00009 0.00000 0.00004 0.00004 2.63498 R17 2.08296 0.00001 0.00000 0.00000 0.00000 2.08295 R18 2.81535 -0.00004 0.00000 -0.00014 -0.00014 2.81521 R19 2.63510 0.00003 0.00000 -0.00007 -0.00007 2.63503 R20 2.08294 0.00001 0.00000 0.00002 0.00002 2.08296 R21 2.12810 0.00000 0.00000 0.00006 0.00006 2.12816 R22 2.12410 0.00000 0.00000 -0.00002 -0.00002 2.12408 R23 2.63966 -0.00015 0.00000 -0.00020 -0.00020 2.63946 R24 2.07772 -0.00001 0.00000 0.00000 0.00000 2.07772 R25 2.07773 -0.00001 0.00000 -0.00001 -0.00001 2.07771 A1 1.90339 -0.00001 0.00000 -0.00010 -0.00010 1.90329 A2 2.35355 -0.00001 0.00000 0.00004 0.00004 2.35359 A3 2.02623 0.00002 0.00000 0.00007 0.00007 2.02630 A4 1.86714 -0.00001 0.00000 0.00007 0.00007 1.86721 A5 1.73936 -0.00001 0.00000 -0.00102 -0.00102 1.73834 A6 2.10152 0.00000 0.00000 -0.00008 -0.00008 2.10144 A7 1.87489 0.00001 0.00000 0.00040 0.00040 1.87529 A8 2.19859 0.00001 0.00000 0.00014 0.00014 2.19873 A9 1.56410 0.00000 0.00000 0.00024 0.00024 1.56434 A10 1.86745 -0.00002 0.00000 -0.00014 -0.00014 1.86731 A11 1.87539 -0.00001 0.00000 -0.00040 -0.00040 1.87499 A12 2.19873 0.00000 0.00000 0.00001 0.00001 2.19874 A13 1.73723 0.00002 0.00000 0.00079 0.00079 1.73802 A14 2.10146 0.00002 0.00000 0.00023 0.00023 2.10170 A15 1.56470 0.00001 0.00000 -0.00047 -0.00047 1.56423 A16 1.90323 0.00000 0.00000 0.00005 0.00005 1.90328 A17 2.35373 0.00001 0.00000 -0.00014 -0.00014 2.35360 A18 2.02622 0.00000 0.00000 0.00009 0.00009 2.02631 A19 1.88342 0.00005 0.00000 0.00012 0.00012 1.88354 A20 1.98116 0.00002 0.00000 0.00007 0.00007 1.98123 A21 1.87296 -0.00001 0.00000 0.00006 0.00006 1.87302 A22 1.92423 -0.00001 0.00000 -0.00014 -0.00014 1.92410 A23 1.90507 0.00000 0.00000 0.00011 0.00011 1.90517 A24 1.92050 -0.00002 0.00000 -0.00023 -0.00023 1.92027 A25 1.85495 0.00001 0.00000 0.00015 0.00015 1.85510 A26 1.74222 0.00000 0.00000 -0.00031 -0.00031 1.74191 A27 1.61805 0.00001 0.00000 0.00037 0.00037 1.61842 A28 1.70274 0.00000 0.00000 -0.00011 -0.00011 1.70263 A29 2.08932 -0.00004 0.00000 -0.00021 -0.00021 2.08912 A30 2.02197 0.00001 0.00000 0.00003 0.00003 2.02200 A31 2.10268 0.00003 0.00000 0.00019 0.00019 2.10288 A32 1.74173 0.00000 0.00000 0.00012 0.00012 1.74185 A33 1.61914 0.00000 0.00000 -0.00053 -0.00053 1.61861 A34 1.70257 0.00001 0.00000 0.00021 0.00021 1.70278 A35 2.08909 -0.00001 0.00000 0.00004 0.00004 2.08913 A36 2.02226 -0.00001 0.00000 -0.00024 -0.00024 2.02202 A37 2.10243 0.00002 0.00000 0.00029 0.00029 2.10272 A38 1.98115 -0.00001 0.00000 0.00005 0.00005 1.98120 A39 1.90524 0.00000 0.00000 -0.00013 -0.00013 1.90511 A40 1.92028 0.00000 0.00000 0.00009 0.00009 1.92037 A41 1.87307 0.00000 0.00000 -0.00011 -0.00011 1.87297 A42 1.92380 0.00003 0.00000 0.00048 0.00048 1.92427 A43 1.85539 -0.00002 0.00000 -0.00043 -0.00043 1.85496 A44 2.06137 0.00001 0.00000 0.00013 0.00013 2.06150 A45 2.10790 0.00000 0.00000 -0.00009 -0.00009 2.10781 A46 2.10139 0.00000 0.00000 -0.00008 -0.00008 2.10131 A47 2.06139 0.00002 0.00000 0.00010 0.00010 2.06149 A48 2.10773 0.00001 0.00000 0.00009 0.00009 2.10782 A49 2.10151 -0.00003 0.00000 -0.00020 -0.00020 2.10131 D1 -0.01008 0.00000 0.00000 0.00014 0.00014 -0.00994 D2 1.93923 0.00001 0.00000 0.00019 0.00019 1.93942 D3 -2.68103 0.00000 0.00000 -0.00016 -0.00016 -2.68119 D4 3.12788 0.00001 0.00000 0.00079 0.00079 3.12867 D5 -1.20600 0.00002 0.00000 0.00085 0.00085 -1.20516 D6 0.45693 0.00001 0.00000 0.00049 0.00049 0.45742 D7 0.01616 0.00001 0.00000 -0.00001 -0.00001 0.01615 D8 -3.12256 0.00000 0.00000 -0.00053 -0.00053 -3.12309 D9 0.00021 0.00000 0.00000 -0.00019 -0.00019 0.00001 D10 1.85239 0.00001 0.00000 0.00047 0.00047 1.85286 D11 -2.63785 0.00000 0.00000 -0.00047 -0.00047 -2.63832 D12 -1.85404 0.00000 0.00000 0.00076 0.00076 -1.85328 D13 -0.00186 0.00001 0.00000 0.00143 0.00143 -0.00043 D14 1.79109 0.00000 0.00000 0.00049 0.00049 1.79158 D15 2.63747 -0.00001 0.00000 0.00005 0.00005 2.63752 D16 -1.79353 0.00000 0.00000 0.00071 0.00071 -1.79282 D17 -0.00059 0.00000 0.00000 -0.00023 -0.00023 -0.00081 D18 -0.86988 0.00001 0.00000 -0.00107 -0.00107 -0.87095 D19 -2.97780 0.00001 0.00000 -0.00101 -0.00101 -2.97881 D20 1.18962 -0.00001 0.00000 -0.00124 -0.00124 1.18838 D21 1.07334 0.00000 0.00000 -0.00128 -0.00128 1.07205 D22 -1.03459 0.00000 0.00000 -0.00122 -0.00122 -1.03581 D23 3.13284 -0.00002 0.00000 -0.00145 -0.00145 3.13139 D24 -2.97854 0.00001 0.00000 -0.00095 -0.00095 -2.97949 D25 1.19672 0.00001 0.00000 -0.00088 -0.00088 1.19584 D26 -0.91904 -0.00001 0.00000 -0.00111 -0.00111 -0.92015 D27 0.00973 0.00001 0.00000 0.00020 0.00020 0.00992 D28 -3.12907 0.00000 0.00000 0.00018 0.00018 -3.12889 D29 -1.93937 0.00002 0.00000 0.00036 0.00036 -1.93902 D30 1.20502 0.00001 0.00000 0.00034 0.00034 1.20535 D31 2.68148 0.00000 0.00000 0.00038 0.00038 2.68186 D32 -0.45732 -0.00001 0.00000 0.00036 0.00036 -0.45696 D33 -1.07001 0.00000 0.00000 -0.00123 -0.00123 -1.07124 D34 1.03797 -0.00003 0.00000 -0.00141 -0.00141 1.03657 D35 -3.12937 0.00000 0.00000 -0.00116 -0.00116 -3.13053 D36 0.87284 -0.00001 0.00000 -0.00118 -0.00118 0.87166 D37 2.98082 -0.00005 0.00000 -0.00136 -0.00136 2.97946 D38 -1.18652 -0.00002 0.00000 -0.00111 -0.00111 -1.18763 D39 2.98136 0.00001 0.00000 -0.00096 -0.00096 2.98040 D40 -1.19384 -0.00003 0.00000 -0.00114 -0.00114 -1.19498 D41 0.92200 0.00000 0.00000 -0.00089 -0.00089 0.92111 D42 -0.01603 -0.00001 0.00000 -0.00011 -0.00011 -0.01614 D43 3.12335 0.00000 0.00000 -0.00010 -0.00010 3.12326 D44 1.15160 0.00000 0.00000 0.00021 0.00021 1.15181 D45 -0.57378 -0.00001 0.00000 0.00001 0.00001 -0.57377 D46 2.95678 -0.00001 0.00000 -0.00008 -0.00008 2.95670 D47 -3.02516 0.00000 0.00000 0.00043 0.00043 -3.02473 D48 1.53264 0.00000 0.00000 0.00023 0.00023 1.53287 D49 -1.21998 0.00000 0.00000 0.00014 0.00014 -1.21984 D50 -1.01209 0.00001 0.00000 0.00056 0.00056 -1.01153 D51 -2.73747 0.00001 0.00000 0.00036 0.00036 -2.73711 D52 0.79309 0.00000 0.00000 0.00027 0.00027 0.79336 D53 -0.00031 0.00001 0.00000 0.00017 0.00017 -0.00014 D54 2.08817 0.00001 0.00000 -0.00003 -0.00003 2.08815 D55 -2.16527 -0.00001 0.00000 -0.00057 -0.00057 -2.16584 D56 -2.08853 0.00001 0.00000 -0.00003 -0.00003 -2.08856 D57 -0.00005 0.00000 0.00000 -0.00022 -0.00022 -0.00027 D58 2.02969 -0.00002 0.00000 -0.00076 -0.00076 2.02893 D59 2.16541 0.00000 0.00000 -0.00013 -0.00013 2.16528 D60 -2.02929 0.00000 0.00000 -0.00033 -0.00033 -2.02962 D61 0.00045 -0.00002 0.00000 -0.00087 -0.00087 -0.00042 D62 -1.19671 0.00001 0.00000 0.00029 0.00029 -1.19642 D63 1.77611 0.00000 0.00000 0.00004 0.00004 1.77615 D64 0.59959 0.00001 0.00000 0.00012 0.00012 0.59971 D65 -2.71077 0.00000 0.00000 -0.00013 -0.00013 -2.71090 D66 -2.94915 0.00000 0.00000 0.00017 0.00017 -2.94898 D67 0.02367 -0.00001 0.00000 -0.00008 -0.00008 0.02359 D68 -1.15198 0.00000 0.00000 0.00016 0.00016 -1.15182 D69 3.02450 0.00000 0.00000 0.00036 0.00036 3.02486 D70 1.01108 0.00001 0.00000 0.00068 0.00068 1.01176 D71 0.57435 -0.00001 0.00000 -0.00039 -0.00039 0.57396 D72 -1.53236 0.00000 0.00000 -0.00018 -0.00018 -1.53254 D73 2.73741 0.00000 0.00000 0.00014 0.00014 2.73754 D74 -2.95678 0.00000 0.00000 -0.00008 -0.00008 -2.95686 D75 1.21970 0.00000 0.00000 0.00013 0.00013 1.21983 D76 -0.79372 0.00000 0.00000 0.00045 0.00045 -0.79328 D77 1.19617 0.00000 0.00000 0.00032 0.00032 1.19649 D78 -1.77655 0.00000 0.00000 0.00041 0.00041 -1.77614 D79 -0.60018 0.00000 0.00000 0.00049 0.00049 -0.59969 D80 2.71028 0.00000 0.00000 0.00058 0.00058 2.71086 D81 2.94903 0.00000 0.00000 0.00029 0.00029 2.94932 D82 -0.02369 0.00001 0.00000 0.00038 0.00038 -0.02331 D83 0.00031 -0.00001 0.00000 -0.00039 -0.00039 -0.00008 D84 2.97366 -0.00001 0.00000 -0.00045 -0.00045 2.97321 D85 -2.97316 0.00000 0.00000 -0.00014 -0.00014 -2.97330 D86 0.00018 0.00000 0.00000 -0.00020 -0.00020 -0.00002 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003145 0.001800 NO RMS Displacement 0.000765 0.001200 YES Predicted change in Energy=-2.564104D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081609 1.263723 -1.141041 2 6 0 0.993849 0.167081 -0.716845 3 6 0 0.998819 0.157704 0.693230 4 6 0 0.089680 1.248496 1.138526 5 8 0 -0.455131 1.884887 0.004879 6 8 0 -0.263074 1.686706 2.221696 7 8 0 -0.278660 1.716485 -2.215710 8 6 0 -1.481874 -1.211778 0.748050 9 6 0 -0.158671 -1.562339 1.336043 10 6 0 -0.167186 -1.544369 -1.374816 11 6 0 -1.486666 -1.201795 -0.774023 12 1 0 -2.224463 -1.974769 1.114978 13 1 0 -1.830876 -0.218018 1.140546 14 1 0 -2.231404 -1.960170 -1.146182 15 1 0 -1.838499 -0.203169 -1.151348 16 6 0 0.677695 -2.457697 0.670384 17 6 0 0.673352 -2.448414 -0.726322 18 1 0 -0.074364 -1.374122 -2.459881 19 1 0 -0.058997 -1.406186 2.422616 20 1 0 1.425266 -3.020352 -1.288786 21 1 0 1.433062 -3.037043 1.220514 22 1 0 1.815142 -0.150325 -1.363731 23 1 0 1.824362 -0.168901 1.330035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488203 0.000000 3 C 2.330044 1.410115 0.000000 4 C 2.279633 2.330103 1.488170 0.000000 5 O 1.409634 2.360357 2.360288 1.409599 0.000000 6 O 3.406717 3.538945 2.503283 1.220540 2.233928 7 O 1.220533 2.503304 3.538882 3.406698 2.233947 8 C 3.484429 3.190042 2.834136 2.945369 3.346018 9 C 3.765675 2.921223 2.170609 2.828689 3.707189 10 C 2.828769 2.170251 2.921205 3.766028 3.707596 11 C 2.944990 2.833733 3.190408 3.485202 3.346394 12 H 4.571151 4.277923 3.887783 3.968028 4.388598 13 H 3.325476 3.402539 2.889365 2.416444 2.757648 14 H 3.967813 3.887388 4.278221 4.571965 4.389140 15 H 2.416339 2.889303 3.403391 3.326970 2.758722 16 C 4.181572 2.985601 2.635141 3.781637 4.536984 17 C 3.781814 2.635075 2.985450 4.181564 4.537139 18 H 2.953285 2.560187 3.666105 4.455734 4.103799 19 H 4.455091 3.666043 2.560372 2.952681 4.102869 20 H 4.492276 3.266950 3.769653 5.089076 5.410252 21 H 5.089200 3.769970 3.266957 4.491908 5.410031 22 H 2.248168 1.092580 2.234357 3.345924 3.342053 23 H 3.346015 2.234357 1.092571 2.248291 3.342180 6 7 8 9 10 6 O 0.000000 7 O 4.437533 0.000000 8 C 3.472508 4.336626 0.000000 9 C 3.369209 4.835291 1.489797 0.000000 10 C 4.835694 3.369377 2.519044 2.710932 0.000000 11 C 4.337619 3.471901 1.522113 2.519115 1.489744 12 H 4.298635 5.339007 1.126157 2.118127 3.258329 13 H 2.693485 4.173264 1.124016 2.154457 3.294559 14 H 5.340097 4.298243 2.170255 3.258211 2.118056 15 H 4.175047 2.692775 2.179951 3.294887 2.154540 16 C 4.524122 5.164102 2.494410 1.394372 2.393916 17 C 5.164002 4.524488 2.889297 2.393897 1.394398 18 H 5.596556 3.106961 3.506888 3.801523 1.102255 19 H 3.106122 5.595838 2.206024 1.102252 3.801486 20 H 6.109858 5.118611 3.983856 3.394759 2.172977 21 H 5.117914 6.110128 3.471551 2.172950 3.394791 22 H 4.533094 2.931699 4.056675 3.630220 2.423449 23 H 2.931847 4.533177 3.515322 2.423659 3.629655 11 12 13 14 15 11 C 0.000000 12 H 2.170290 0.000000 13 H 2.179878 1.800482 0.000000 14 H 1.126176 2.261219 2.902523 0.000000 15 H 1.124017 2.902373 2.291955 1.800404 0.000000 16 C 2.889301 2.975466 3.395605 3.465588 3.838337 17 C 2.494396 3.465841 3.838101 2.975277 3.395758 18 H 2.205995 4.214656 4.169530 2.592697 2.489089 19 H 3.506924 2.592768 2.488976 4.214567 4.169784 20 H 3.471524 4.493534 4.935300 3.809929 4.313649 21 H 3.983858 3.810125 4.313535 4.493242 4.935553 22 H 3.515008 5.078484 4.423735 4.438175 3.660190 23 H 4.056702 4.438512 3.660475 5.078340 4.424363 16 17 18 19 20 16 C 0.000000 17 C 1.396744 0.000000 18 H 3.396806 2.172191 0.000000 19 H 2.172258 3.396820 4.882627 0.000000 20 H 2.171127 1.099479 2.516034 4.310809 0.000000 21 H 1.099484 2.171132 4.310795 2.516145 2.509368 22 H 3.279539 2.644085 2.503888 4.407494 2.897356 23 H 2.643590 3.278659 4.406947 2.504326 3.892078 21 22 23 21 H 0.000000 22 H 3.893256 0.000000 23 H 2.896782 2.693845 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 -1.424924 -1.139898 -0.238458 2 6 0 -0.291978 -0.704956 -1.099856 3 6 0 -0.292261 0.705158 -1.099818 4 6 0 -1.425310 1.139734 -0.238429 5 8 0 -2.077240 -0.000177 0.273975 6 8 0 -1.886274 2.218614 0.098096 7 8 0 -1.885654 -2.218919 0.097910 8 6 0 0.965670 0.760523 1.439250 9 6 0 1.370327 1.355611 0.134790 10 6 0 1.370973 -1.355321 0.133680 11 6 0 0.966139 -0.761590 1.438643 12 1 0 1.692461 1.130022 2.216088 13 1 0 -0.045284 1.144959 1.745179 14 1 0 1.693396 -1.131196 2.215018 15 1 0 -0.044414 -1.146995 1.744680 16 6 0 2.306461 0.699082 -0.663269 17 6 0 2.306772 -0.697662 -0.663886 18 1 0 1.212599 -2.441189 0.029879 19 1 0 1.211137 2.441437 0.031835 20 1 0 2.915350 -1.253516 -1.391562 21 1 0 2.914806 1.255852 -1.390446 22 1 0 0.065987 -1.346725 -1.908389 23 1 0 0.066097 1.347120 -1.908012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200725 0.8808345 0.6754103 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5580771658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000119 -0.000006 -0.000192 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198238132E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 0.9989 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 -0.000001585 0.000002687 -0.000002748 2 6 0.000008402 0.000019426 -0.000002239 3 6 -0.000010060 -0.000034518 0.000001788 4 6 -0.000001752 -0.000019620 0.000022180 5 8 -0.000015802 0.000021106 -0.000023139 6 8 0.000006641 -0.000001584 -0.000002036 7 8 -0.000000747 -0.000002052 -0.000001230 8 6 0.000035492 0.000013731 -0.000019448 9 6 -0.000021226 0.000010389 0.000002595 10 6 0.000020144 -0.000002042 -0.000021866 11 6 -0.000015805 -0.000020497 0.000035053 12 1 0.000000730 0.000000639 -0.000000920 13 1 -0.000003167 -0.000000850 0.000001703 14 1 0.000000813 0.000000484 0.000002019 15 1 0.000011663 0.000001355 0.000004887 16 6 -0.000006744 0.000004346 0.000014860 17 6 -0.000024754 0.000003020 -0.000010378 18 1 0.000005599 0.000007409 0.000001265 19 1 0.000006948 -0.000002760 -0.000003437 20 1 0.000004424 0.000002420 -0.000003605 21 1 0.000004917 0.000003537 0.000001499 22 1 -0.000001543 -0.000012560 -0.000002465 23 1 -0.000002589 0.000005936 0.000005663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035492 RMS 0.000012501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030621 RMS 0.000005652 Search for a saddle point. Step number 44 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 10 11 13 16 18 19 20 21 22 23 25 27 28 29 30 33 34 35 36 37 38 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06881 0.00109 0.00244 0.00803 0.00875 Eigenvalues --- 0.01099 0.01241 0.01336 0.01861 0.01994 Eigenvalues --- 0.02311 0.02365 0.02617 0.02964 0.03092 Eigenvalues --- 0.03242 0.03401 0.03812 0.04013 0.04225 Eigenvalues --- 0.04475 0.04593 0.04655 0.05456 0.05655 Eigenvalues --- 0.07409 0.07536 0.08158 0.08324 0.09237 Eigenvalues --- 0.09868 0.10093 0.11184 0.11303 0.12698 Eigenvalues --- 0.13529 0.15846 0.17376 0.17785 0.26962 Eigenvalues --- 0.27111 0.27690 0.29890 0.31435 0.32067 Eigenvalues --- 0.32545 0.34113 0.36058 0.36746 0.37392 Eigenvalues --- 0.38052 0.39002 0.39162 0.40322 0.40872 Eigenvalues --- 0.41827 0.44031 0.45342 0.48712 0.60207 Eigenvalues --- 0.78679 1.06740 1.08495 Eigenvectors required to have negative eigenvalues: R5 R8 R16 D80 R23 1 -0.52634 -0.50865 0.16800 -0.16143 -0.15087 D64 D65 D71 D79 D45 1 0.14840 0.14777 0.14763 -0.14244 -0.13231 RFO step: Lambda0=2.139927124D-12 Lambda=-9.75078210D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093561 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81230 0.00001 0.00000 0.00000 0.00000 2.81230 R2 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R3 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R4 2.66473 0.00001 0.00000 -0.00002 -0.00002 2.66471 R5 4.10118 -0.00001 0.00000 -0.00011 -0.00011 4.10107 R6 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R7 2.81223 0.00000 0.00000 0.00002 0.00002 2.81225 R8 4.10186 -0.00002 0.00000 -0.00019 -0.00019 4.10167 R9 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R10 2.66376 0.00003 0.00000 0.00021 0.00021 2.66397 R11 2.30649 0.00000 0.00000 -0.00002 -0.00002 2.30647 R12 2.81531 -0.00003 0.00000 -0.00013 -0.00013 2.81517 R13 2.87638 -0.00002 0.00000 -0.00010 -0.00010 2.87628 R14 2.12813 0.00000 0.00000 0.00003 0.00003 2.12816 R15 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R16 2.63498 -0.00001 0.00000 -0.00002 -0.00002 2.63497 R17 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08294 R18 2.81521 0.00001 0.00000 0.00019 0.00019 2.81540 R19 2.63503 -0.00001 0.00000 -0.00004 -0.00004 2.63499 R20 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R21 2.12816 0.00000 0.00000 -0.00005 -0.00005 2.12812 R22 2.12408 0.00000 0.00000 -0.00002 -0.00002 2.12407 R23 2.63946 0.00002 0.00000 0.00011 0.00011 2.63958 R24 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R25 2.07771 0.00000 0.00000 0.00002 0.00002 2.07774 A1 1.90329 0.00000 0.00000 0.00002 0.00002 1.90331 A2 2.35359 0.00000 0.00000 -0.00005 -0.00005 2.35354 A3 2.02630 0.00000 0.00000 0.00003 0.00003 2.02633 A4 1.86721 0.00000 0.00000 0.00007 0.00007 1.86728 A5 1.73834 0.00000 0.00000 -0.00065 -0.00065 1.73769 A6 2.10144 0.00000 0.00000 0.00028 0.00028 2.10172 A7 1.87529 -0.00001 0.00000 -0.00014 -0.00014 1.87515 A8 2.19873 0.00000 0.00000 -0.00013 -0.00013 2.19860 A9 1.56434 0.00000 0.00000 0.00028 0.00028 1.56462 A10 1.86731 0.00000 0.00000 -0.00005 -0.00005 1.86726 A11 1.87499 0.00001 0.00000 0.00017 0.00017 1.87516 A12 2.19874 0.00000 0.00000 0.00012 0.00012 2.19886 A13 1.73802 -0.00001 0.00000 0.00051 0.00051 1.73853 A14 2.10170 0.00000 0.00000 -0.00027 -0.00027 2.10142 A15 1.56423 0.00000 0.00000 -0.00024 -0.00024 1.56400 A16 1.90328 0.00000 0.00000 0.00003 0.00003 1.90331 A17 2.35360 -0.00001 0.00000 -0.00001 -0.00001 2.35359 A18 2.02631 0.00000 0.00000 -0.00002 -0.00002 2.02629 A19 1.88354 -0.00001 0.00000 -0.00008 -0.00008 1.88346 A20 1.98123 0.00001 0.00000 -0.00006 -0.00006 1.98118 A21 1.87302 0.00000 0.00000 0.00002 0.00002 1.87304 A22 1.92410 0.00000 0.00000 0.00013 0.00013 1.92422 A23 1.90517 0.00000 0.00000 -0.00008 -0.00008 1.90509 A24 1.92027 0.00000 0.00000 0.00009 0.00009 1.92036 A25 1.85510 0.00000 0.00000 -0.00010 -0.00010 1.85500 A26 1.74191 -0.00001 0.00000 -0.00035 -0.00035 1.74156 A27 1.61842 0.00000 0.00000 0.00028 0.00028 1.61869 A28 1.70263 0.00000 0.00000 0.00011 0.00011 1.70274 A29 2.08912 0.00000 0.00000 0.00007 0.00007 2.08919 A30 2.02200 0.00000 0.00000 0.00017 0.00017 2.02217 A31 2.10288 0.00000 0.00000 -0.00026 -0.00026 2.10261 A32 1.74185 -0.00001 0.00000 0.00039 0.00039 1.74224 A33 1.61861 0.00001 0.00000 -0.00023 -0.00023 1.61838 A34 1.70278 0.00000 0.00000 -0.00012 -0.00012 1.70265 A35 2.08913 -0.00001 0.00000 -0.00015 -0.00015 2.08898 A36 2.02202 0.00001 0.00000 0.00001 0.00001 2.02203 A37 2.10272 0.00000 0.00000 0.00013 0.00013 2.10285 A38 1.98120 0.00001 0.00000 0.00010 0.00010 1.98130 A39 1.90511 0.00000 0.00000 0.00007 0.00007 1.90518 A40 1.92037 0.00000 0.00000 -0.00012 -0.00012 1.92025 A41 1.87297 0.00000 0.00000 -0.00008 -0.00008 1.87288 A42 1.92427 -0.00001 0.00000 -0.00025 -0.00025 1.92403 A43 1.85496 0.00000 0.00000 0.00031 0.00031 1.85527 A44 2.06150 0.00000 0.00000 0.00003 0.00003 2.06152 A45 2.10781 0.00000 0.00000 0.00001 0.00001 2.10782 A46 2.10131 0.00000 0.00000 -0.00001 -0.00001 2.10130 A47 2.06149 0.00000 0.00000 -0.00005 -0.00005 2.06144 A48 2.10782 0.00000 0.00000 -0.00002 -0.00002 2.10780 A49 2.10131 0.00000 0.00000 0.00005 0.00005 2.10136 D1 -0.00994 0.00000 0.00000 -0.00014 -0.00014 -0.01008 D2 1.93942 0.00000 0.00000 -0.00052 -0.00052 1.93889 D3 -2.68119 0.00000 0.00000 -0.00052 -0.00052 -2.68171 D4 3.12867 0.00000 0.00000 0.00014 0.00014 3.12881 D5 -1.20516 0.00000 0.00000 -0.00024 -0.00024 -1.20539 D6 0.45742 0.00000 0.00000 -0.00023 -0.00023 0.45719 D7 0.01615 0.00000 0.00000 -0.00004 -0.00004 0.01611 D8 -3.12309 0.00000 0.00000 -0.00026 -0.00026 -3.12335 D9 0.00001 0.00000 0.00000 0.00025 0.00025 0.00026 D10 1.85286 -0.00001 0.00000 0.00087 0.00087 1.85373 D11 -2.63832 0.00000 0.00000 0.00075 0.00075 -2.63757 D12 -1.85328 0.00000 0.00000 0.00100 0.00100 -1.85227 D13 -0.00043 0.00000 0.00000 0.00163 0.00163 0.00120 D14 1.79158 0.00000 0.00000 0.00151 0.00151 1.79308 D15 2.63752 0.00001 0.00000 0.00080 0.00080 2.63832 D16 -1.79282 0.00000 0.00000 0.00143 0.00143 -1.79139 D17 -0.00081 0.00001 0.00000 0.00131 0.00131 0.00049 D18 -0.87095 -0.00001 0.00000 -0.00137 -0.00137 -0.87233 D19 -2.97881 0.00000 0.00000 -0.00122 -0.00122 -2.98004 D20 1.18838 0.00000 0.00000 -0.00130 -0.00130 1.18709 D21 1.07205 -0.00001 0.00000 -0.00160 -0.00160 1.07046 D22 -1.03581 0.00000 0.00000 -0.00145 -0.00145 -1.03725 D23 3.13139 0.00000 0.00000 -0.00152 -0.00152 3.12987 D24 -2.97949 -0.00001 0.00000 -0.00165 -0.00165 -2.98114 D25 1.19584 0.00000 0.00000 -0.00151 -0.00151 1.19433 D26 -0.92015 0.00000 0.00000 -0.00158 -0.00158 -0.92173 D27 0.00992 0.00000 0.00000 -0.00028 -0.00028 0.00964 D28 -3.12889 0.00000 0.00000 -0.00003 -0.00003 -3.12892 D29 -1.93902 -0.00001 0.00000 -0.00066 -0.00066 -1.93967 D30 1.20535 0.00000 0.00000 -0.00041 -0.00040 1.20495 D31 2.68186 0.00000 0.00000 -0.00062 -0.00062 2.68124 D32 -0.45696 0.00000 0.00000 -0.00037 -0.00037 -0.45733 D33 -1.07124 0.00000 0.00000 -0.00152 -0.00152 -1.07276 D34 1.03657 0.00000 0.00000 -0.00144 -0.00144 1.03512 D35 -3.13053 0.00000 0.00000 -0.00164 -0.00164 -3.13218 D36 0.87166 0.00000 0.00000 -0.00132 -0.00132 0.87034 D37 2.97946 0.00000 0.00000 -0.00124 -0.00124 2.97823 D38 -1.18763 0.00000 0.00000 -0.00144 -0.00144 -1.18907 D39 2.98040 0.00000 0.00000 -0.00159 -0.00159 2.97881 D40 -1.19498 0.00000 0.00000 -0.00151 -0.00151 -1.19649 D41 0.92111 0.00000 0.00000 -0.00172 -0.00172 0.91940 D42 -0.01614 0.00000 0.00000 0.00019 0.00019 -0.01595 D43 3.12326 0.00000 0.00000 0.00000 0.00000 3.12325 D44 1.15181 0.00000 0.00000 0.00019 0.00019 1.15200 D45 -0.57377 0.00000 0.00000 0.00005 0.00005 -0.57372 D46 2.95670 0.00000 0.00000 0.00017 0.00017 2.95687 D47 -3.02473 0.00000 0.00000 0.00006 0.00006 -3.02467 D48 1.53287 0.00000 0.00000 -0.00007 -0.00007 1.53280 D49 -1.21984 0.00000 0.00000 0.00005 0.00005 -1.21980 D50 -1.01153 0.00000 0.00000 0.00002 0.00002 -1.01151 D51 -2.73711 0.00000 0.00000 -0.00012 -0.00012 -2.73723 D52 0.79336 0.00000 0.00000 0.00000 0.00000 0.79337 D53 -0.00014 0.00000 0.00000 -0.00010 -0.00010 -0.00024 D54 2.08815 0.00000 0.00000 -0.00009 -0.00009 2.08805 D55 -2.16584 0.00000 0.00000 0.00025 0.00025 -2.16559 D56 -2.08856 0.00000 0.00000 -0.00003 -0.00003 -2.08859 D57 -0.00027 0.00000 0.00000 -0.00002 -0.00002 -0.00030 D58 2.02893 0.00000 0.00000 0.00032 0.00032 2.02924 D59 2.16528 0.00000 0.00000 0.00009 0.00009 2.16537 D60 -2.02962 0.00000 0.00000 0.00010 0.00010 -2.02952 D61 -0.00042 0.00001 0.00000 0.00044 0.00044 0.00002 D62 -1.19642 0.00000 0.00000 0.00014 0.00014 -1.19628 D63 1.77615 0.00000 0.00000 0.00029 0.00029 1.77644 D64 0.59971 0.00000 0.00000 -0.00009 -0.00009 0.59962 D65 -2.71090 -0.00001 0.00000 0.00006 0.00006 -2.71084 D66 -2.94898 0.00000 0.00000 -0.00012 -0.00012 -2.94910 D67 0.02359 0.00000 0.00000 0.00004 0.00004 0.02363 D68 -1.15182 0.00000 0.00000 0.00026 0.00026 -1.15156 D69 3.02486 0.00000 0.00000 0.00017 0.00017 3.02503 D70 1.01176 0.00000 0.00000 -0.00002 -0.00002 1.01174 D71 0.57396 0.00000 0.00000 0.00018 0.00018 0.57414 D72 -1.53254 0.00000 0.00000 0.00009 0.00009 -1.53245 D73 2.73754 0.00000 0.00000 -0.00010 -0.00010 2.73744 D74 -2.95686 0.00001 0.00000 0.00019 0.00019 -2.95667 D75 1.21983 0.00000 0.00000 0.00010 0.00010 1.21992 D76 -0.79328 0.00000 0.00000 -0.00009 -0.00009 -0.79337 D77 1.19649 0.00000 0.00000 0.00008 0.00008 1.19657 D78 -1.77614 0.00000 0.00000 0.00022 0.00022 -1.77593 D79 -0.59969 0.00000 0.00000 -0.00020 -0.00020 -0.59990 D80 2.71086 0.00001 0.00000 -0.00007 -0.00007 2.71079 D81 2.94932 0.00000 0.00000 -0.00018 -0.00018 2.94914 D82 -0.02331 0.00000 0.00000 -0.00005 -0.00005 -0.02336 D83 -0.00008 0.00000 0.00000 0.00024 0.00024 0.00016 D84 2.97321 0.00000 0.00000 0.00010 0.00010 2.97331 D85 -2.97330 0.00001 0.00000 0.00009 0.00009 -2.97322 D86 -0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00007 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004020 0.001800 NO RMS Displacement 0.000936 0.001200 YES Predicted change in Energy=-4.876120D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082649 1.263488 -1.141839 2 6 0 0.994430 0.166889 -0.716543 3 6 0 0.998253 0.157840 0.693528 4 6 0 0.088552 1.248608 1.137766 5 8 0 -0.455182 1.884926 0.003420 6 8 0 -0.265201 1.687023 2.220514 7 8 0 -0.276720 1.715852 -2.216978 8 6 0 -1.481632 -1.212003 0.748749 9 6 0 -0.158292 -1.562799 1.336113 10 6 0 -0.167530 -1.543771 -1.374751 11 6 0 -1.486887 -1.201491 -0.773267 12 1 0 -2.224111 -1.975182 1.115553 13 1 0 -1.830665 -0.218467 1.141786 14 1 0 -2.231655 -1.959748 -1.145532 15 1 0 -1.838571 -0.202601 -1.150004 16 6 0 0.677896 -2.457878 0.669872 17 6 0 0.673084 -2.448170 -0.726889 18 1 0 -0.075075 -1.372945 -2.459752 19 1 0 -0.058102 -1.407265 2.422721 20 1 0 1.424779 -3.019945 -1.289835 21 1 0 1.433407 -3.037460 1.219565 22 1 0 1.816117 -0.151222 -1.362572 23 1 0 1.823429 -0.168044 1.331190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488204 0.000000 3 C 2.330099 1.410105 0.000000 4 C 2.279661 2.330063 1.488179 0.000000 5 O 1.409633 2.360376 2.360413 1.409712 0.000000 6 O 3.406729 3.538895 2.503278 1.220529 2.234002 7 O 1.220534 2.503281 3.538927 3.406765 2.233966 8 C 3.485592 3.190502 2.833611 2.944728 3.346652 9 C 3.766456 2.921298 2.170510 2.829185 3.708237 10 C 2.827992 2.170195 2.921012 3.765064 3.706490 11 C 2.945405 2.834187 3.189857 3.483826 3.345688 12 H 4.572301 4.278323 3.887354 3.967585 4.389349 13 H 3.327447 3.403388 2.888827 2.415724 2.759002 14 H 3.968030 3.887704 4.277690 4.570598 4.388333 15 H 2.416727 2.889689 3.402366 3.324711 2.757158 16 C 4.181528 2.985254 2.635369 3.782101 4.537397 17 C 3.781163 2.634749 2.985734 4.181481 4.536745 18 H 2.951703 2.560021 3.665858 4.454375 4.101880 19 H 4.456323 3.666164 2.560380 2.954027 4.104779 20 H 4.491215 3.266462 3.770142 5.089135 5.409669 21 H 5.089099 3.769491 3.267417 4.492851 5.410699 22 H 2.248341 1.092574 2.234271 3.345997 3.342250 23 H 3.345963 2.234419 1.092578 2.248135 3.342114 6 7 8 9 10 6 O 0.000000 7 O 4.437601 0.000000 8 C 3.471332 4.338166 0.000000 9 C 3.369709 4.836117 1.489726 0.000000 10 C 4.834615 3.368443 2.519164 2.710946 0.000000 11 C 4.335753 3.472707 1.522061 2.518966 1.489846 12 H 4.297675 5.340583 1.126172 2.118092 3.258413 13 H 2.691695 4.175839 1.124017 2.154489 3.294755 14 H 5.338178 4.298814 2.170244 3.258061 2.118063 15 H 4.172117 2.694118 2.179807 3.294579 2.154443 16 C 4.524834 5.163837 2.494391 1.394364 2.393913 17 C 5.164047 4.523446 2.889363 2.393960 1.394379 18 H 5.595037 3.104877 3.506962 3.801521 1.102251 19 H 3.107795 5.597183 2.206071 1.102246 3.801500 20 H 6.110166 5.116880 3.983931 3.394847 2.172958 21 H 5.119366 6.109692 3.471515 2.172951 3.394788 22 H 4.533160 2.931884 4.056856 3.629565 2.423674 23 H 2.931645 4.533121 3.514615 2.423342 3.630242 11 12 13 14 15 11 C 0.000000 12 H 2.170193 0.000000 13 H 2.179896 1.800426 0.000000 14 H 1.126150 2.261151 2.902530 0.000000 15 H 1.124008 2.902315 2.291858 1.800583 0.000000 16 C 2.889194 2.975445 3.395665 3.465445 3.838075 17 C 2.494360 3.465841 3.838265 2.975118 3.395587 18 H 2.206092 4.214718 4.169651 2.592749 2.488988 19 H 3.506865 2.592839 2.489180 4.214499 4.169609 20 H 3.471515 4.493531 4.935482 3.809770 4.313517 21 H 3.983752 3.810078 4.313576 4.493087 4.935293 22 H 3.515704 5.078521 4.424404 4.438730 3.661224 23 H 4.056469 4.437886 3.659347 5.078195 4.423546 16 17 18 19 20 16 C 0.000000 17 C 1.396803 0.000000 18 H 3.396850 2.172249 0.000000 19 H 2.172086 3.396786 4.882623 0.000000 20 H 2.171222 1.099491 2.516124 4.310771 0.000000 21 H 1.099489 2.171184 4.310859 2.515893 2.509476 22 H 3.278267 2.643214 2.504599 4.406674 2.896205 23 H 2.644415 3.279933 4.407646 2.503451 3.893846 21 22 23 21 H 0.000000 22 H 3.891563 0.000000 23 H 2.897952 2.693824 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 -1.425484 -1.139591 -0.238305 2 6 0 -0.292262 -0.705329 -1.099684 3 6 0 -0.291886 0.704776 -1.100063 4 6 0 -1.424639 1.140070 -0.238629 5 8 0 -2.077297 0.000506 0.273932 6 8 0 -1.885066 2.219232 0.097686 7 8 0 -1.886577 -2.218368 0.098350 8 6 0 0.966398 0.762409 1.438194 9 6 0 1.371779 1.355139 0.132965 10 6 0 1.369343 -1.355805 0.135507 11 6 0 0.965200 -0.759651 1.439696 12 1 0 1.693629 1.132103 2.214547 13 1 0 -0.044065 1.148466 1.743710 14 1 0 1.692042 -1.129046 2.216525 15 1 0 -0.045907 -1.143391 1.745964 16 6 0 2.307172 0.696462 -0.664177 17 6 0 2.306010 -0.700340 -0.662812 18 1 0 1.209579 -2.441611 0.033236 19 1 0 1.214030 2.441008 0.028325 20 1 0 2.914035 -1.257923 -1.389647 21 1 0 2.916194 1.251552 -1.392081 22 1 0 0.065973 -1.347386 -1.907860 23 1 0 0.066226 1.346438 -1.908613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200617 0.8808865 0.6754338 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5610353765 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000414 0.000012 0.000280 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504197736726E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9989 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 -0.000014446 -0.000009772 0.000013778 2 6 -0.000017632 0.000009643 -0.000003207 3 6 -0.000008301 -0.000008982 0.000027656 4 6 -0.000004575 0.000035810 -0.000042985 5 8 0.000033042 -0.000043813 0.000033444 6 8 -0.000004613 0.000004336 0.000001521 7 8 0.000004487 0.000004349 -0.000003150 8 6 -0.000014779 -0.000019167 -0.000008590 9 6 0.000026825 0.000012713 0.000024271 10 6 -0.000041460 0.000002014 0.000010622 11 6 0.000064304 0.000012962 -0.000032677 12 1 0.000001224 -0.000000079 0.000004495 13 1 -0.000001324 -0.000002566 0.000000677 14 1 -0.000010428 0.000008209 -0.000002782 15 1 -0.000011080 -0.000000405 -0.000006489 16 6 -0.000004352 -0.000023204 -0.000065753 17 6 0.000007643 -0.000007383 0.000060592 18 1 0.000001995 0.000001418 0.000001388 19 1 -0.000008265 0.000012031 0.000004259 20 1 0.000000333 0.000003974 0.000008206 21 1 0.000002344 0.000007852 -0.000003695 22 1 -0.000003768 0.000007599 -0.000015312 23 1 0.000002827 -0.000007540 -0.000006269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065753 RMS 0.000020284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051216 RMS 0.000008578 Search for a saddle point. Step number 45 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 10 11 13 16 18 19 20 21 22 23 25 27 28 29 30 33 34 35 36 37 38 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06799 0.00189 0.00381 0.00796 0.00853 Eigenvalues --- 0.01107 0.01213 0.01322 0.01852 0.01988 Eigenvalues --- 0.02298 0.02368 0.02610 0.03009 0.03101 Eigenvalues --- 0.03232 0.03411 0.03817 0.04009 0.04236 Eigenvalues --- 0.04472 0.04595 0.04656 0.05397 0.05660 Eigenvalues --- 0.07416 0.07528 0.08164 0.08327 0.09225 Eigenvalues --- 0.09867 0.10105 0.11171 0.11293 0.12705 Eigenvalues --- 0.13462 0.15837 0.17378 0.17822 0.26973 Eigenvalues --- 0.27169 0.27697 0.29945 0.31445 0.32070 Eigenvalues --- 0.32559 0.34125 0.36065 0.36748 0.37405 Eigenvalues --- 0.38091 0.39006 0.39195 0.40326 0.40901 Eigenvalues --- 0.41864 0.44156 0.45394 0.48797 0.60218 Eigenvalues --- 0.78634 1.06740 1.08499 Eigenvectors required to have negative eigenvalues: R5 R8 R16 D80 D71 1 -0.52852 -0.50973 0.16655 -0.16183 0.15122 R23 D65 D64 D79 D11 1 -0.14968 0.14652 0.14542 -0.14340 0.13438 RFO step: Lambda0=4.961692154D-09 Lambda=-1.51223183D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069331 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81230 -0.00002 0.00000 -0.00002 -0.00002 2.81228 R2 2.66382 -0.00001 0.00000 0.00000 0.00000 2.66382 R3 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R4 2.66471 0.00001 0.00000 0.00000 0.00000 2.66472 R5 4.10107 -0.00001 0.00000 0.00026 0.00026 4.10134 R6 2.06467 0.00000 0.00000 0.00001 0.00001 2.06467 R7 2.81225 0.00000 0.00000 0.00001 0.00001 2.81227 R8 4.10167 -0.00001 0.00000 -0.00012 -0.00012 4.10155 R9 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R10 2.66397 -0.00005 0.00000 -0.00014 -0.00014 2.66383 R11 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R12 2.81517 0.00001 0.00000 0.00007 0.00007 2.81525 R13 2.87628 0.00001 0.00000 0.00005 0.00005 2.87633 R14 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12814 R15 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R16 2.63497 0.00002 0.00000 0.00003 0.00003 2.63500 R17 2.08294 0.00001 0.00000 0.00001 0.00001 2.08295 R18 2.81540 -0.00004 0.00000 -0.00013 -0.00013 2.81527 R19 2.63499 0.00002 0.00000 0.00001 0.00001 2.63500 R20 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R21 2.12812 0.00000 0.00000 0.00003 0.00003 2.12814 R22 2.12407 0.00001 0.00000 0.00001 0.00001 2.12408 R23 2.63958 -0.00005 0.00000 -0.00008 -0.00008 2.63950 R24 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07773 R25 2.07774 -0.00001 0.00000 -0.00001 -0.00001 2.07773 A1 1.90331 -0.00001 0.00000 -0.00001 -0.00001 1.90330 A2 2.35354 0.00000 0.00000 0.00003 0.00003 2.35357 A3 2.02633 0.00001 0.00000 -0.00002 -0.00002 2.02631 A4 1.86728 0.00000 0.00000 -0.00003 -0.00003 1.86725 A5 1.73769 0.00000 0.00000 0.00048 0.00048 1.73817 A6 2.10172 0.00000 0.00000 -0.00017 -0.00017 2.10155 A7 1.87515 0.00000 0.00000 0.00003 0.00003 1.87518 A8 2.19860 0.00000 0.00000 0.00013 0.00013 2.19873 A9 1.56462 0.00000 0.00000 -0.00032 -0.00032 1.56431 A10 1.86726 -0.00001 0.00000 0.00001 0.00001 1.86728 A11 1.87516 -0.00001 0.00000 -0.00004 -0.00004 1.87513 A12 2.19886 0.00000 0.00000 -0.00007 -0.00007 2.19879 A13 1.73853 0.00001 0.00000 -0.00042 -0.00042 1.73811 A14 2.10142 0.00000 0.00000 0.00015 0.00015 2.10158 A15 1.56400 0.00000 0.00000 0.00022 0.00022 1.56422 A16 1.90331 0.00000 0.00000 -0.00002 -0.00002 1.90329 A17 2.35359 0.00001 0.00000 -0.00001 -0.00001 2.35358 A18 2.02629 0.00000 0.00000 0.00003 0.00003 2.02631 A19 1.88346 0.00002 0.00000 0.00004 0.00004 1.88351 A20 1.98118 0.00000 0.00000 0.00005 0.00005 1.98123 A21 1.87304 0.00000 0.00000 -0.00003 -0.00003 1.87301 A22 1.92422 0.00000 0.00000 -0.00007 -0.00007 1.92415 A23 1.90509 0.00000 0.00000 0.00005 0.00005 1.90514 A24 1.92036 0.00000 0.00000 -0.00005 -0.00005 1.92031 A25 1.85500 0.00000 0.00000 0.00005 0.00005 1.85505 A26 1.74156 0.00000 0.00000 0.00030 0.00030 1.74186 A27 1.61869 0.00000 0.00000 -0.00018 -0.00018 1.61851 A28 1.70274 0.00000 0.00000 -0.00010 -0.00010 1.70264 A29 2.08919 -0.00001 0.00000 -0.00009 -0.00009 2.08910 A30 2.02217 0.00000 0.00000 -0.00009 -0.00009 2.02207 A31 2.10261 0.00001 0.00000 0.00018 0.00018 2.10279 A32 1.74224 0.00000 0.00000 -0.00034 -0.00034 1.74190 A33 1.61838 0.00000 0.00000 0.00017 0.00017 1.61855 A34 1.70265 0.00000 0.00000 0.00002 0.00002 1.70267 A35 2.08898 0.00000 0.00000 0.00009 0.00009 2.08907 A36 2.02203 -0.00001 0.00000 0.00002 0.00002 2.02206 A37 2.10285 0.00000 0.00000 -0.00006 -0.00006 2.10280 A38 1.98130 0.00000 0.00000 -0.00006 -0.00006 1.98124 A39 1.90518 0.00000 0.00000 -0.00003 -0.00003 1.90515 A40 1.92025 0.00000 0.00000 0.00006 0.00006 1.92031 A41 1.87288 0.00000 0.00000 0.00009 0.00009 1.87297 A42 1.92403 0.00000 0.00000 0.00012 0.00012 1.92415 A43 1.85527 -0.00001 0.00000 -0.00019 -0.00019 1.85507 A44 2.06152 0.00000 0.00000 -0.00002 -0.00002 2.06150 A45 2.10782 0.00000 0.00000 -0.00001 -0.00001 2.10781 A46 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A47 2.06144 0.00001 0.00000 0.00006 0.00006 2.06150 A48 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10780 A49 2.10136 -0.00001 0.00000 -0.00005 -0.00005 2.10132 D1 -0.01008 0.00000 0.00000 0.00012 0.00012 -0.00996 D2 1.93889 0.00001 0.00000 0.00034 0.00034 1.93923 D3 -2.68171 0.00000 0.00000 0.00022 0.00022 -2.68149 D4 3.12881 0.00000 0.00000 -0.00008 -0.00008 3.12873 D5 -1.20539 0.00000 0.00000 0.00013 0.00013 -1.20526 D6 0.45719 0.00000 0.00000 0.00001 0.00001 0.45720 D7 0.01611 0.00000 0.00000 0.00003 0.00003 0.01614 D8 -3.12335 0.00000 0.00000 0.00019 0.00019 -3.12316 D9 0.00026 0.00000 0.00000 -0.00021 -0.00021 0.00005 D10 1.85373 0.00000 0.00000 -0.00069 -0.00069 1.85304 D11 -2.63757 0.00000 0.00000 -0.00046 -0.00046 -2.63803 D12 -1.85227 -0.00001 0.00000 -0.00076 -0.00076 -1.85303 D13 0.00120 0.00000 0.00000 -0.00124 -0.00124 -0.00004 D14 1.79308 0.00000 0.00000 -0.00100 -0.00100 1.79208 D15 2.63832 -0.00001 0.00000 -0.00042 -0.00042 2.63790 D16 -1.79139 0.00000 0.00000 -0.00090 -0.00090 -1.79229 D17 0.00049 0.00000 0.00000 -0.00067 -0.00067 -0.00018 D18 -0.87233 0.00001 0.00000 0.00102 0.00102 -0.87131 D19 -2.98004 0.00001 0.00000 0.00094 0.00094 -2.97909 D20 1.18709 0.00000 0.00000 0.00097 0.00097 1.18806 D21 1.07046 0.00001 0.00000 0.00119 0.00119 1.07165 D22 -1.03725 0.00001 0.00000 0.00111 0.00111 -1.03614 D23 3.12987 0.00000 0.00000 0.00114 0.00114 3.13101 D24 -2.98114 0.00001 0.00000 0.00121 0.00121 -2.97993 D25 1.19433 0.00001 0.00000 0.00113 0.00113 1.19546 D26 -0.92173 0.00001 0.00000 0.00116 0.00116 -0.92057 D27 0.00964 0.00000 0.00000 0.00024 0.00024 0.00988 D28 -3.12892 0.00000 0.00000 0.00013 0.00013 -3.12879 D29 -1.93967 0.00001 0.00000 0.00044 0.00044 -1.93923 D30 1.20495 0.00000 0.00000 0.00033 0.00033 1.20528 D31 2.68124 0.00000 0.00000 0.00039 0.00039 2.68163 D32 -0.45733 0.00000 0.00000 0.00029 0.00029 -0.45704 D33 -1.07276 0.00001 0.00000 0.00116 0.00116 -1.07160 D34 1.03512 0.00000 0.00000 0.00108 0.00108 1.03621 D35 -3.13218 0.00001 0.00000 0.00122 0.00122 -3.13096 D36 0.87034 0.00000 0.00000 0.00100 0.00100 0.87134 D37 2.97823 -0.00001 0.00000 0.00092 0.00092 2.97914 D38 -1.18907 0.00000 0.00000 0.00105 0.00105 -1.18802 D39 2.97881 0.00001 0.00000 0.00116 0.00116 2.97997 D40 -1.19649 0.00000 0.00000 0.00108 0.00108 -1.19541 D41 0.91940 0.00001 0.00000 0.00122 0.00121 0.92061 D42 -0.01595 0.00000 0.00000 -0.00016 -0.00016 -0.01611 D43 3.12325 0.00000 0.00000 -0.00008 -0.00008 3.12318 D44 1.15200 0.00000 0.00000 -0.00016 -0.00016 1.15183 D45 -0.57372 0.00000 0.00000 -0.00011 -0.00011 -0.57382 D46 2.95687 -0.00001 0.00000 -0.00014 -0.00015 2.95673 D47 -3.02467 0.00000 0.00000 -0.00009 -0.00009 -3.02476 D48 1.53280 0.00000 0.00000 -0.00003 -0.00003 1.53276 D49 -1.21980 0.00000 0.00000 -0.00007 -0.00007 -1.21987 D50 -1.01151 0.00000 0.00000 -0.00008 -0.00008 -1.01160 D51 -2.73723 0.00000 0.00000 -0.00003 -0.00003 -2.73725 D52 0.79337 0.00000 0.00000 -0.00006 -0.00006 0.79330 D53 -0.00024 0.00001 0.00000 0.00015 0.00015 -0.00009 D54 2.08805 0.00001 0.00000 0.00020 0.00020 2.08825 D55 -2.16559 0.00000 0.00000 -0.00002 -0.00002 -2.16561 D56 -2.08859 0.00000 0.00000 0.00012 0.00012 -2.08847 D57 -0.00030 0.00000 0.00000 0.00017 0.00017 -0.00013 D58 2.02924 0.00000 0.00000 -0.00005 -0.00005 2.02920 D59 2.16537 0.00000 0.00000 0.00005 0.00005 2.16542 D60 -2.02952 0.00000 0.00000 0.00010 0.00010 -2.02942 D61 0.00002 0.00000 0.00000 -0.00011 -0.00011 -0.00010 D62 -1.19628 0.00000 0.00000 -0.00013 -0.00013 -1.19641 D63 1.77644 0.00000 0.00000 -0.00032 -0.00032 1.77612 D64 0.59962 0.00000 0.00000 0.00010 0.00010 0.59971 D65 -2.71084 0.00000 0.00000 -0.00010 -0.00010 -2.71094 D66 -2.94910 0.00000 0.00000 0.00007 0.00007 -2.94902 D67 0.02363 0.00000 0.00000 -0.00012 -0.00012 0.02350 D68 -1.15156 0.00000 0.00000 -0.00020 -0.00020 -1.15176 D69 3.02503 0.00000 0.00000 -0.00018 -0.00018 3.02485 D70 1.01174 0.00000 0.00000 -0.00006 -0.00006 1.01167 D71 0.57414 -0.00001 0.00000 -0.00018 -0.00018 0.57396 D72 -1.53245 0.00000 0.00000 -0.00016 -0.00016 -1.53261 D73 2.73744 0.00000 0.00000 -0.00004 -0.00004 2.73739 D74 -2.95667 0.00000 0.00000 -0.00004 -0.00004 -2.95671 D75 1.21992 0.00000 0.00000 -0.00003 -0.00003 1.21990 D76 -0.79337 0.00000 0.00000 0.00009 0.00009 -0.79328 D77 1.19657 0.00000 0.00000 -0.00012 -0.00012 1.19645 D78 -1.77593 0.00000 0.00000 -0.00015 -0.00015 -1.77607 D79 -0.59990 0.00000 0.00000 0.00016 0.00016 -0.59974 D80 2.71079 0.00000 0.00000 0.00013 0.00013 2.71092 D81 2.94914 0.00000 0.00000 -0.00001 -0.00001 2.94913 D82 -0.02336 0.00000 0.00000 -0.00003 -0.00003 -0.02339 D83 0.00016 0.00000 0.00000 -0.00017 -0.00017 -0.00001 D84 2.97331 0.00000 0.00000 -0.00014 -0.00014 2.97317 D85 -2.97322 0.00000 0.00000 0.00002 0.00002 -2.97319 D86 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002933 0.001800 NO RMS Displacement 0.000693 0.001200 YES Predicted change in Energy=-7.313199D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081890 1.263678 -1.141240 2 6 0 0.994015 0.167060 -0.716769 3 6 0 0.998642 0.157678 0.693300 4 6 0 0.089328 1.248454 1.138337 5 8 0 -0.455190 1.884865 0.004510 6 8 0 -0.263649 1.686710 2.221408 7 8 0 -0.278119 1.716356 -2.216034 8 6 0 -1.481790 -1.211822 0.748223 9 6 0 -0.158551 -1.562385 1.336052 10 6 0 -0.167296 -1.544274 -1.374830 11 6 0 -1.486721 -1.201722 -0.773826 12 1 0 -2.224308 -1.974905 1.115126 13 1 0 -1.830876 -0.218149 1.140868 14 1 0 -2.231533 -1.959994 -1.146015 15 1 0 -1.838395 -0.202976 -1.150976 16 6 0 0.677739 -2.457724 0.670257 17 6 0 0.673240 -2.448392 -0.726465 18 1 0 -0.074523 -1.373813 -2.459861 19 1 0 -0.058708 -1.406368 2.422627 20 1 0 1.425118 -3.020279 -1.289044 21 1 0 1.433197 -3.037065 1.220272 22 1 0 1.815357 -0.150622 -1.363454 23 1 0 1.824104 -0.168676 1.330347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488193 0.000000 3 C 2.330066 1.410107 0.000000 4 C 2.279640 2.330083 1.488187 0.000000 5 O 1.409635 2.360359 2.360346 1.409640 0.000000 6 O 3.406722 3.538918 2.503284 1.220535 2.233964 7 O 1.220535 2.503286 3.538901 3.406721 2.233957 8 C 3.484719 3.190161 2.833917 2.945090 3.346115 9 C 3.765823 2.921209 2.170448 2.828666 3.707362 10 C 2.828649 2.170335 2.921166 3.765792 3.707352 11 C 2.945120 2.833879 3.190212 3.484775 3.346174 12 H 4.571450 4.278020 3.887577 3.967807 4.388744 13 H 3.326033 3.402823 2.889244 2.416219 2.757986 14 H 3.967872 3.887514 4.278041 4.571520 4.388854 15 H 2.416333 2.889292 3.402969 3.326217 2.758167 16 C 4.181554 2.985526 2.635117 3.781677 4.537051 17 C 3.781693 2.635067 2.985502 4.181520 4.537047 18 H 2.952894 2.560162 3.666002 4.455351 4.103293 19 H 4.455340 3.666021 2.560234 2.952862 4.103255 20 H 4.492037 3.266876 3.769745 5.089066 5.410109 21 H 5.089122 3.769804 3.266944 4.492034 5.410128 22 H 2.248228 1.092577 2.234347 3.345974 3.342142 23 H 3.345996 2.234379 1.092576 2.248237 3.342163 6 7 8 9 10 6 O 0.000000 7 O 4.437565 0.000000 8 C 3.472122 4.337035 0.000000 9 C 3.369202 4.835469 1.489765 0.000000 10 C 4.835439 3.369216 2.519082 2.710957 0.000000 11 C 4.337093 3.472155 1.522090 2.519067 1.489776 12 H 4.298310 5.339446 1.126165 2.118097 3.258316 13 H 2.693001 4.173985 1.124018 2.154470 3.294669 14 H 5.339527 4.298408 2.170256 3.258221 2.118078 15 H 4.174172 2.693073 2.179884 3.294720 2.154475 16 C 4.524226 5.164038 2.494378 1.394380 2.393921 17 C 5.163990 4.524271 2.889285 2.393922 1.394384 18 H 5.596146 3.106452 3.506914 3.801523 1.102251 19 H 3.106383 5.596134 2.206046 1.102250 3.801512 20 H 6.109906 5.118207 3.983854 3.394789 2.172955 21 H 5.118165 6.109977 3.471526 2.172958 3.394784 22 H 4.533132 2.931747 4.056661 3.629975 2.423490 23 H 2.931750 4.533156 3.515104 2.423505 3.629866 11 12 13 14 15 11 C 0.000000 12 H 2.170250 0.000000 13 H 2.179887 1.800457 0.000000 14 H 1.126164 2.261202 2.902479 0.000000 15 H 1.124015 2.902392 2.291906 1.800470 0.000000 16 C 2.889257 2.975383 3.395633 3.465609 3.838191 17 C 2.494366 3.465752 3.838166 2.975275 3.395646 18 H 2.206045 4.214668 4.169602 2.592777 2.489033 19 H 3.506909 2.592801 2.489046 4.214603 4.169661 20 H 3.471514 4.493457 4.935373 3.809955 4.313557 21 H 3.983821 3.810064 4.313556 4.493289 4.935402 22 H 3.515137 5.078411 4.423934 4.438290 3.660299 23 H 4.056635 4.438290 3.660222 5.078324 4.424029 16 17 18 19 20 16 C 0.000000 17 C 1.396761 0.000000 18 H 3.396822 2.172218 0.000000 19 H 2.172213 3.396814 4.882622 0.000000 20 H 2.171152 1.099486 2.516066 4.310795 0.000000 21 H 1.099486 2.171142 4.310801 2.516071 2.509385 22 H 3.279157 2.643848 2.503986 4.407201 2.897025 23 H 2.643788 3.279035 4.407132 2.503984 3.892562 21 22 23 21 H 0.000000 22 H 3.892716 0.000000 23 H 2.896995 2.693875 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 -1.425098 -1.139808 -0.238433 2 6 0 -0.292085 -0.705069 -1.099829 3 6 0 -0.292102 0.705038 -1.099867 4 6 0 -1.425071 1.139831 -0.238451 5 8 0 -2.077237 0.000020 0.273989 6 8 0 -1.885885 2.218802 0.097967 7 8 0 -1.885947 -2.218762 0.097992 8 6 0 0.965828 0.761018 1.438945 9 6 0 1.370626 1.355475 0.134276 10 6 0 1.370593 -1.355482 0.134196 11 6 0 0.965878 -0.761072 1.438924 12 1 0 1.692774 1.130582 2.215617 13 1 0 -0.044975 1.145890 1.744832 14 1 0 1.692944 -1.130620 2.215489 15 1 0 -0.044870 -1.146016 1.744896 16 6 0 2.306624 0.698389 -0.663498 17 6 0 2.306606 -0.698372 -0.663546 18 1 0 1.211793 -2.441318 0.030756 19 1 0 1.211792 2.441304 0.030833 20 1 0 2.915036 -1.254675 -1.391014 21 1 0 2.915088 1.254710 -1.390923 22 1 0 0.066044 -1.346945 -1.908200 23 1 0 0.066136 1.346930 -1.908176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200724 0.8808616 0.6754210 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5600571928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000303 -0.000005 -0.000203 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198488861E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9989 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 -0.000004651 0.000000194 -0.000000334 2 6 -0.000000076 0.000002350 -0.000005204 3 6 -0.000010430 -0.000010927 0.000012777 4 6 0.000002360 0.000002591 -0.000004011 5 8 0.000002787 -0.000003712 0.000001486 6 8 -0.000000167 0.000000020 -0.000000718 7 8 0.000000595 0.000000144 -0.000000108 8 6 0.000007220 0.000000062 -0.000010112 9 6 0.000003375 0.000001681 0.000005943 10 6 -0.000003967 0.000001902 -0.000004210 11 6 0.000012378 -0.000000966 0.000006248 12 1 0.000000188 0.000000616 0.000000347 13 1 -0.000001173 -0.000001181 -0.000000178 14 1 -0.000002275 0.000001955 0.000000596 15 1 -0.000001144 -0.000000338 -0.000000136 16 6 -0.000004972 0.000000092 -0.000007292 17 6 -0.000004881 -0.000000386 0.000006368 18 1 0.000002069 0.000002162 0.000000652 19 1 0.000000435 0.000000811 -0.000000055 20 1 0.000001384 0.000001277 0.000001323 21 1 0.000001711 0.000002335 0.000000331 22 1 -0.000000894 -0.000002215 -0.000004147 23 1 0.000000127 0.000001534 0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012777 RMS 0.000004063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007812 RMS 0.000001804 Search for a saddle point. Step number 46 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 10 11 13 16 18 19 20 21 22 23 25 27 28 29 30 33 34 35 36 37 38 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06734 0.00151 0.00415 0.00794 0.00812 Eigenvalues --- 0.01099 0.01223 0.01316 0.01853 0.01987 Eigenvalues --- 0.02292 0.02369 0.02597 0.03036 0.03106 Eigenvalues --- 0.03218 0.03414 0.03835 0.04022 0.04258 Eigenvalues --- 0.04470 0.04588 0.04652 0.05284 0.05702 Eigenvalues --- 0.07412 0.07525 0.08168 0.08330 0.09212 Eigenvalues --- 0.09870 0.10111 0.11123 0.11264 0.12743 Eigenvalues --- 0.13383 0.15847 0.17377 0.17852 0.26991 Eigenvalues --- 0.27190 0.27714 0.30088 0.31435 0.32073 Eigenvalues --- 0.32573 0.34134 0.36082 0.36751 0.37415 Eigenvalues --- 0.38120 0.39013 0.39223 0.40334 0.40973 Eigenvalues --- 0.41882 0.44210 0.45409 0.48851 0.60212 Eigenvalues --- 0.78569 1.06742 1.08503 Eigenvectors required to have negative eigenvalues: R5 R8 R16 D80 R23 1 -0.52311 -0.51766 0.16705 -0.16070 -0.15024 D71 D65 D64 D79 D11 1 0.14791 0.14610 0.14494 -0.14184 0.13764 RFO step: Lambda0=3.701998846D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004364 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81228 0.00000 0.00000 0.00000 0.00000 2.81227 R2 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R3 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R4 2.66472 0.00001 0.00000 0.00000 0.00000 2.66472 R5 4.10134 -0.00001 0.00000 0.00009 0.00009 4.10142 R6 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R7 2.81227 0.00000 0.00000 0.00000 0.00000 2.81227 R8 4.10155 -0.00001 0.00000 -0.00010 -0.00010 4.10145 R9 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R10 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R11 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R12 2.81525 0.00000 0.00000 0.00001 0.00001 2.81526 R13 2.87633 -0.00001 0.00000 -0.00001 -0.00001 2.87632 R14 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 R15 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R16 2.63500 0.00000 0.00000 -0.00001 -0.00001 2.63499 R17 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R18 2.81527 -0.00001 0.00000 -0.00003 -0.00003 2.81524 R19 2.63500 0.00000 0.00000 0.00000 0.00000 2.63500 R20 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R21 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R23 2.63950 0.00000 0.00000 0.00000 0.00000 2.63949 R24 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R25 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A1 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A2 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A3 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A4 1.86725 0.00000 0.00000 0.00001 0.00001 1.86726 A5 1.73817 0.00000 0.00000 -0.00003 -0.00003 1.73815 A6 2.10155 0.00000 0.00000 0.00000 0.00000 2.10156 A7 1.87518 0.00000 0.00000 -0.00001 -0.00001 1.87517 A8 2.19873 0.00000 0.00000 0.00003 0.00003 2.19876 A9 1.56431 0.00000 0.00000 -0.00005 -0.00005 1.56426 A10 1.86728 0.00000 0.00000 -0.00001 -0.00001 1.86727 A11 1.87513 0.00000 0.00000 0.00002 0.00002 1.87514 A12 2.19879 0.00000 0.00000 -0.00002 -0.00002 2.19877 A13 1.73811 0.00000 0.00000 0.00004 0.00004 1.73815 A14 2.10158 0.00000 0.00000 -0.00001 -0.00001 2.10157 A15 1.56422 0.00000 0.00000 0.00002 0.00002 1.56424 A16 1.90329 0.00000 0.00000 0.00000 0.00000 1.90329 A17 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A18 2.02631 0.00000 0.00000 0.00000 0.00000 2.02632 A19 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A20 1.98123 0.00000 0.00000 0.00001 0.00001 1.98124 A21 1.87301 0.00000 0.00000 -0.00001 -0.00001 1.87299 A22 1.92415 0.00000 0.00000 0.00001 0.00001 1.92415 A23 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A24 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A25 1.85505 0.00000 0.00000 -0.00001 -0.00001 1.85504 A26 1.74186 0.00000 0.00000 0.00000 0.00000 1.74186 A27 1.61851 0.00000 0.00000 0.00002 0.00002 1.61853 A28 1.70264 0.00000 0.00000 0.00000 0.00000 1.70264 A29 2.08910 0.00000 0.00000 -0.00003 -0.00003 2.08907 A30 2.02207 0.00000 0.00000 0.00000 0.00000 2.02207 A31 2.10279 0.00000 0.00000 0.00001 0.00001 2.10281 A32 1.74190 0.00000 0.00000 -0.00004 -0.00004 1.74186 A33 1.61855 0.00000 0.00000 -0.00003 -0.00003 1.61852 A34 1.70267 0.00000 0.00000 -0.00002 -0.00002 1.70265 A35 2.08907 0.00000 0.00000 0.00001 0.00001 2.08908 A36 2.02206 0.00000 0.00000 0.00002 0.00002 2.02207 A37 2.10280 0.00000 0.00000 0.00001 0.00001 2.10280 A38 1.98124 0.00000 0.00000 0.00001 0.00001 1.98124 A39 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A40 1.92031 0.00000 0.00000 0.00001 0.00001 1.92031 A41 1.87297 0.00000 0.00000 0.00002 0.00002 1.87299 A42 1.92415 0.00000 0.00000 0.00001 0.00001 1.92416 A43 1.85507 0.00000 0.00000 -0.00004 -0.00004 1.85504 A44 2.06150 0.00000 0.00000 0.00001 0.00001 2.06151 A45 2.10781 0.00000 0.00000 0.00000 0.00000 2.10780 A46 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A47 2.06150 0.00000 0.00000 0.00001 0.00001 2.06151 A48 2.10780 0.00000 0.00000 0.00000 0.00000 2.10779 A49 2.10132 0.00000 0.00000 -0.00001 -0.00001 2.10130 D1 -0.00996 0.00000 0.00000 0.00001 0.00001 -0.00995 D2 1.93923 0.00000 0.00000 -0.00001 -0.00001 1.93923 D3 -2.68149 0.00000 0.00000 -0.00008 -0.00008 -2.68157 D4 3.12873 0.00000 0.00000 -0.00001 -0.00001 3.12872 D5 -1.20526 0.00000 0.00000 -0.00003 -0.00003 -1.20529 D6 0.45720 0.00000 0.00000 -0.00010 -0.00010 0.45710 D7 0.01614 0.00000 0.00000 0.00000 0.00000 0.01614 D8 -3.12316 0.00000 0.00000 0.00002 0.00002 -3.12314 D9 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D10 1.85304 0.00000 0.00000 0.00002 0.00002 1.85306 D11 -2.63803 0.00000 0.00000 0.00006 0.00006 -2.63797 D12 -1.85303 0.00000 0.00000 0.00001 0.00001 -1.85302 D13 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D14 1.79208 0.00000 0.00000 0.00009 0.00009 1.79217 D15 2.63790 0.00000 0.00000 0.00007 0.00007 2.63797 D16 -1.79229 0.00000 0.00000 0.00011 0.00011 -1.79218 D17 -0.00018 0.00000 0.00000 0.00015 0.00015 -0.00003 D18 -0.87131 0.00000 0.00000 -0.00003 -0.00003 -0.87134 D19 -2.97909 0.00000 0.00000 -0.00003 -0.00003 -2.97912 D20 1.18806 0.00000 0.00000 -0.00003 -0.00003 1.18803 D21 1.07165 0.00000 0.00000 -0.00004 -0.00004 1.07161 D22 -1.03614 0.00000 0.00000 -0.00004 -0.00004 -1.03618 D23 3.13101 0.00000 0.00000 -0.00003 -0.00003 3.13098 D24 -2.97993 0.00000 0.00000 -0.00002 -0.00002 -2.97996 D25 1.19546 0.00000 0.00000 -0.00002 -0.00002 1.19544 D26 -0.92057 0.00000 0.00000 -0.00002 -0.00002 -0.92059 D27 0.00988 0.00000 0.00000 0.00003 0.00003 0.00991 D28 -3.12879 0.00000 0.00000 0.00002 0.00002 -3.12877 D29 -1.93923 0.00000 0.00000 0.00000 0.00000 -1.93924 D30 1.20528 0.00000 0.00000 -0.00001 -0.00001 1.20527 D31 2.68163 0.00000 0.00000 -0.00005 -0.00005 2.68158 D32 -0.45704 0.00000 0.00000 -0.00006 -0.00006 -0.45710 D33 -1.07160 0.00000 0.00000 -0.00003 -0.00003 -1.07163 D34 1.03621 0.00000 0.00000 -0.00005 -0.00005 1.03615 D35 -3.13096 0.00000 0.00000 -0.00003 -0.00003 -3.13099 D36 0.87134 0.00000 0.00000 -0.00002 -0.00002 0.87132 D37 2.97914 0.00000 0.00000 -0.00004 -0.00004 2.97910 D38 -1.18802 0.00000 0.00000 -0.00002 -0.00002 -1.18804 D39 2.97997 0.00000 0.00000 -0.00002 -0.00002 2.97995 D40 -1.19541 0.00000 0.00000 -0.00005 -0.00005 -1.19546 D41 0.92061 0.00000 0.00000 -0.00003 -0.00003 0.92058 D42 -0.01611 0.00000 0.00000 -0.00002 -0.00002 -0.01613 D43 3.12318 0.00000 0.00000 -0.00001 -0.00001 3.12316 D44 1.15183 0.00000 0.00000 -0.00004 -0.00004 1.15179 D45 -0.57382 0.00000 0.00000 -0.00006 -0.00006 -0.57389 D46 2.95673 0.00000 0.00000 -0.00004 -0.00004 2.95669 D47 -3.02476 0.00000 0.00000 -0.00004 -0.00004 -3.02481 D48 1.53276 0.00000 0.00000 -0.00006 -0.00006 1.53270 D49 -1.21987 0.00000 0.00000 -0.00004 -0.00004 -1.21991 D50 -1.01160 0.00000 0.00000 -0.00006 -0.00006 -1.01165 D51 -2.73725 0.00000 0.00000 -0.00008 -0.00008 -2.73733 D52 0.79330 0.00000 0.00000 -0.00005 -0.00005 0.79325 D53 -0.00009 0.00000 0.00000 0.00011 0.00011 0.00002 D54 2.08825 0.00000 0.00000 0.00013 0.00013 2.08838 D55 -2.16561 0.00000 0.00000 0.00008 0.00008 -2.16552 D56 -2.08847 0.00000 0.00000 0.00012 0.00012 -2.08836 D57 -0.00013 0.00000 0.00000 0.00014 0.00014 0.00001 D58 2.02920 0.00000 0.00000 0.00009 0.00009 2.02929 D59 2.16542 0.00000 0.00000 0.00013 0.00013 2.16555 D60 -2.02942 0.00000 0.00000 0.00015 0.00015 -2.02927 D61 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00001 D62 -1.19641 0.00000 0.00000 -0.00002 -0.00002 -1.19642 D63 1.77612 0.00000 0.00000 -0.00005 -0.00005 1.77607 D64 0.59971 0.00000 0.00000 0.00000 0.00000 0.59971 D65 -2.71094 0.00000 0.00000 -0.00004 -0.00004 -2.71098 D66 -2.94902 0.00000 0.00000 -0.00004 -0.00004 -2.94906 D67 0.02350 0.00000 0.00000 -0.00007 -0.00007 0.02343 D68 -1.15176 0.00000 0.00000 -0.00005 -0.00005 -1.15180 D69 3.02485 0.00000 0.00000 -0.00005 -0.00005 3.02480 D70 1.01167 0.00000 0.00000 -0.00003 -0.00003 1.01165 D71 0.57396 0.00000 0.00000 -0.00010 -0.00010 0.57386 D72 -1.53261 0.00000 0.00000 -0.00011 -0.00011 -1.53272 D73 2.73739 0.00000 0.00000 -0.00008 -0.00008 2.73731 D74 -2.95671 0.00000 0.00000 -0.00001 -0.00001 -2.95672 D75 1.21990 0.00000 0.00000 -0.00001 -0.00001 1.21988 D76 -0.79328 0.00000 0.00000 0.00001 0.00001 -0.79327 D77 1.19645 0.00000 0.00000 -0.00003 -0.00003 1.19642 D78 -1.77607 0.00000 0.00000 0.00000 0.00000 -1.77607 D79 -0.59974 0.00000 0.00000 0.00004 0.00004 -0.59970 D80 2.71092 0.00000 0.00000 0.00007 0.00007 2.71099 D81 2.94913 0.00000 0.00000 -0.00006 -0.00006 2.94907 D82 -0.02339 0.00000 0.00000 -0.00004 -0.00004 -0.02343 D83 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D84 2.97317 0.00000 0.00000 -0.00002 -0.00002 2.97315 D85 -2.97319 0.00000 0.00000 0.00004 0.00004 -2.97315 D86 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000215 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-1.668616D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4096 -DE/DX = 0.0 ! ! R3 R(1,7) 1.2205 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4101 -DE/DX = 0.0 ! ! R5 R(2,10) 2.1703 -DE/DX = 0.0 ! ! R6 R(2,22) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4882 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1704 -DE/DX = 0.0 ! ! R9 R(3,23) 1.0926 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4096 -DE/DX = 0.0 ! ! R11 R(4,6) 1.2205 -DE/DX = 0.0 ! ! R12 R(8,9) 1.4898 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5221 -DE/DX = 0.0 ! ! R14 R(8,12) 1.1262 -DE/DX = 0.0 ! ! R15 R(8,13) 1.124 -DE/DX = 0.0 ! ! R16 R(9,16) 1.3944 -DE/DX = 0.0 ! ! R17 R(9,19) 1.1022 -DE/DX = 0.0 ! ! R18 R(10,11) 1.4898 -DE/DX = 0.0 ! ! R19 R(10,17) 1.3944 -DE/DX = 0.0 ! ! R20 R(10,18) 1.1023 -DE/DX = 0.0 ! ! R21 R(11,14) 1.1262 -DE/DX = 0.0 ! ! R22 R(11,15) 1.124 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3968 -DE/DX = 0.0 ! ! R24 R(16,21) 1.0995 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0512 -DE/DX = 0.0 ! ! A2 A(2,1,7) 134.8496 -DE/DX = 0.0 ! ! A3 A(5,1,7) 116.099 -DE/DX = 0.0 ! ! A4 A(1,2,3) 106.9856 -DE/DX = 0.0 ! ! A5 A(1,2,10) 99.5901 -DE/DX = 0.0 ! ! A6 A(1,2,22) 120.4102 -DE/DX = 0.0 ! ! A7 A(3,2,10) 107.4401 -DE/DX = 0.0 ! ! A8 A(3,2,22) 125.9778 -DE/DX = 0.0 ! ! A9 A(10,2,22) 89.6282 -DE/DX = 0.0 ! ! A10 A(2,3,4) 106.9871 -DE/DX = 0.0 ! ! A11 A(2,3,9) 107.4368 -DE/DX = 0.0 ! ! A12 A(2,3,23) 125.9811 -DE/DX = 0.0 ! ! A13 A(4,3,9) 99.5863 -DE/DX = 0.0 ! ! A14 A(4,3,23) 120.4116 -DE/DX = 0.0 ! ! A15 A(9,3,23) 89.6232 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.0505 -DE/DX = 0.0 ! ! A17 A(3,4,6) 134.8501 -DE/DX = 0.0 ! ! A18 A(5,4,6) 116.0993 -DE/DX = 0.0 ! ! A19 A(1,5,4) 107.917 -DE/DX = 0.0 ! ! A20 A(9,8,11) 113.5161 -DE/DX = 0.0 ! ! A21 A(9,8,12) 107.3154 -DE/DX = 0.0 ! ! A22 A(9,8,13) 110.2456 -DE/DX = 0.0 ! ! A23 A(11,8,12) 109.1565 -DE/DX = 0.0 ! ! A24 A(11,8,13) 110.0256 -DE/DX = 0.0 ! ! A25 A(12,8,13) 106.2865 -DE/DX = 0.0 ! ! A26 A(3,9,8) 99.801 -DE/DX = 0.0 ! ! A27 A(3,9,16) 92.7338 -DE/DX = 0.0 ! ! A28 A(3,9,19) 97.554 -DE/DX = 0.0 ! ! A29 A(8,9,16) 119.6967 -DE/DX = 0.0 ! ! A30 A(8,9,19) 115.8563 -DE/DX = 0.0 ! ! A31 A(16,9,19) 120.4811 -DE/DX = 0.0 ! ! A32 A(2,10,11) 99.8037 -DE/DX = 0.0 ! ! A33 A(2,10,17) 92.7361 -DE/DX = 0.0 ! ! A34 A(2,10,18) 97.5558 -DE/DX = 0.0 ! ! A35 A(11,10,17) 119.6948 -DE/DX = 0.0 ! ! A36 A(11,10,18) 115.8553 -DE/DX = 0.0 ! ! A37 A(17,10,18) 120.4813 -DE/DX = 0.0 ! ! A38 A(8,11,10) 113.5165 -DE/DX = 0.0 ! ! A39 A(8,11,14) 109.1571 -DE/DX = 0.0 ! ! A40 A(8,11,15) 110.0255 -DE/DX = 0.0 ! ! A41 A(10,11,14) 107.3133 -DE/DX = 0.0 ! ! A42 A(10,11,15) 110.2455 -DE/DX = 0.0 ! ! A43 A(14,11,15) 106.2879 -DE/DX = 0.0 ! ! A44 A(9,16,17) 118.1154 -DE/DX = 0.0 ! ! A45 A(9,16,21) 120.7685 -DE/DX = 0.0 ! ! A46 A(17,16,21) 120.3956 -DE/DX = 0.0 ! ! A47 A(10,17,16) 118.1151 -DE/DX = 0.0 ! ! A48 A(10,17,20) 120.7679 -DE/DX = 0.0 ! ! A49 A(16,17,20) 120.3966 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.5707 -DE/DX = 0.0 ! ! D2 D(5,1,2,10) 111.1098 -DE/DX = 0.0 ! ! D3 D(5,1,2,22) -153.6381 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 179.2632 -DE/DX = 0.0 ! ! D5 D(7,1,2,10) -69.0563 -DE/DX = 0.0 ! ! D6 D(7,1,2,22) 26.1958 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 0.9247 -DE/DX = 0.0 ! ! D8 D(7,1,5,4) -178.9441 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0027 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 106.1714 -DE/DX = 0.0 ! ! D11 D(1,2,3,23) -151.1478 -DE/DX = 0.0 ! ! D12 D(10,2,3,4) -106.1709 -DE/DX = 0.0 ! ! D13 D(10,2,3,9) -0.0023 -DE/DX = 0.0 ! ! D14 D(10,2,3,23) 102.6786 -DE/DX = 0.0 ! ! D15 D(22,2,3,4) 151.1404 -DE/DX = 0.0 ! ! D16 D(22,2,3,9) -102.6909 -DE/DX = 0.0 ! ! D17 D(22,2,3,23) -0.01 -DE/DX = 0.0 ! ! D18 D(1,2,10,11) -49.9221 -DE/DX = 0.0 ! ! D19 D(1,2,10,17) -170.6894 -DE/DX = 0.0 ! ! D20 D(1,2,10,18) 68.0706 -DE/DX = 0.0 ! ! D21 D(3,2,10,11) 61.4009 -DE/DX = 0.0 ! ! D22 D(3,2,10,17) -59.3664 -DE/DX = 0.0 ! ! D23 D(3,2,10,18) 179.3937 -DE/DX = 0.0 ! ! D24 D(22,2,10,11) -170.7377 -DE/DX = 0.0 ! ! D25 D(22,2,10,17) 68.495 -DE/DX = 0.0 ! ! D26 D(22,2,10,18) -52.7449 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 0.566 -DE/DX = 0.0 ! ! D28 D(2,3,4,6) -179.2666 -DE/DX = 0.0 ! ! D29 D(9,3,4,5) -111.1098 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) 69.0576 -DE/DX = 0.0 ! ! D31 D(23,3,4,5) 153.6461 -DE/DX = 0.0 ! ! D32 D(23,3,4,6) -26.1865 -DE/DX = 0.0 ! ! D33 D(2,3,9,8) -61.3981 -DE/DX = 0.0 ! ! D34 D(2,3,9,16) 59.3702 -DE/DX = 0.0 ! ! D35 D(2,3,9,19) -179.3907 -DE/DX = 0.0 ! ! D36 D(4,3,9,8) 49.924 -DE/DX = 0.0 ! ! D37 D(4,3,9,16) 170.6923 -DE/DX = 0.0 ! ! D38 D(4,3,9,19) -68.0685 -DE/DX = 0.0 ! ! D39 D(23,3,9,8) 170.7397 -DE/DX = 0.0 ! ! D40 D(23,3,9,16) -68.492 -DE/DX = 0.0 ! ! D41 D(23,3,9,19) 52.7471 -DE/DX = 0.0 ! ! D42 D(3,4,5,1) -0.923 -DE/DX = 0.0 ! ! D43 D(6,4,5,1) 178.9449 -DE/DX = 0.0 ! ! D44 D(11,8,9,3) 65.9951 -DE/DX = 0.0 ! ! D45 D(11,8,9,16) -32.8777 -DE/DX = 0.0 ! ! D46 D(11,8,9,19) 169.408 -DE/DX = 0.0 ! ! D47 D(12,8,9,3) -173.3063 -DE/DX = 0.0 ! ! D48 D(12,8,9,16) 87.8209 -DE/DX = 0.0 ! ! D49 D(12,8,9,19) -69.8933 -DE/DX = 0.0 ! ! D50 D(13,8,9,3) -57.9602 -DE/DX = 0.0 ! ! D51 D(13,8,9,16) -156.833 -DE/DX = 0.0 ! ! D52 D(13,8,9,19) 45.4528 -DE/DX = 0.0 ! ! D53 D(9,8,11,10) -0.0054 -DE/DX = 0.0 ! ! D54 D(9,8,11,14) 119.648 -DE/DX = 0.0 ! ! D55 D(9,8,11,15) -124.0803 -DE/DX = 0.0 ! ! D56 D(12,8,11,10) -119.6607 -DE/DX = 0.0 ! ! D57 D(12,8,11,14) -0.0074 -DE/DX = 0.0 ! ! D58 D(12,8,11,15) 116.2644 -DE/DX = 0.0 ! ! D59 D(13,8,11,10) 124.0694 -DE/DX = 0.0 ! ! D60 D(13,8,11,14) -116.2772 -DE/DX = 0.0 ! ! D61 D(13,8,11,15) -0.0055 -DE/DX = 0.0 ! ! D62 D(3,9,16,17) -68.549 -DE/DX = 0.0 ! ! D63 D(3,9,16,21) 101.7644 -DE/DX = 0.0 ! ! D64 D(8,9,16,17) 34.361 -DE/DX = 0.0 ! ! D65 D(8,9,16,21) -155.3256 -DE/DX = 0.0 ! ! D66 D(19,9,16,17) -168.9666 -DE/DX = 0.0 ! ! D67 D(19,9,16,21) 1.3467 -DE/DX = 0.0 ! ! D68 D(2,10,11,8) -65.9908 -DE/DX = 0.0 ! ! D69 D(2,10,11,14) 173.3111 -DE/DX = 0.0 ! ! D70 D(2,10,11,15) 57.9646 -DE/DX = 0.0 ! ! D71 D(17,10,11,8) 32.8858 -DE/DX = 0.0 ! ! D72 D(17,10,11,14) -87.8124 -DE/DX = 0.0 ! ! D73 D(17,10,11,15) 156.8411 -DE/DX = 0.0 ! ! D74 D(18,10,11,8) -169.407 -DE/DX = 0.0 ! ! D75 D(18,10,11,14) 69.8949 -DE/DX = 0.0 ! ! D76 D(18,10,11,15) -45.4516 -DE/DX = 0.0 ! ! D77 D(2,10,17,16) 68.5515 -DE/DX = 0.0 ! ! D78 D(2,10,17,20) -101.7614 -DE/DX = 0.0 ! ! D79 D(11,10,17,16) -34.3626 -DE/DX = 0.0 ! ! D80 D(11,10,17,20) 155.3245 -DE/DX = 0.0 ! ! D81 D(18,10,17,16) 168.9727 -DE/DX = 0.0 ! ! D82 D(18,10,17,20) -1.3402 -DE/DX = 0.0 ! ! D83 D(9,16,17,10) -0.0005 -DE/DX = 0.0 ! ! D84 D(9,16,17,20) 170.3498 -DE/DX = 0.0 ! ! D85 D(21,16,17,10) -170.3514 -DE/DX = 0.0 ! ! D86 D(21,16,17,20) -0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081890 1.263678 -1.141240 2 6 0 0.994015 0.167060 -0.716769 3 6 0 0.998642 0.157678 0.693300 4 6 0 0.089328 1.248454 1.138337 5 8 0 -0.455190 1.884865 0.004510 6 8 0 -0.263649 1.686710 2.221408 7 8 0 -0.278119 1.716356 -2.216034 8 6 0 -1.481790 -1.211822 0.748223 9 6 0 -0.158551 -1.562385 1.336052 10 6 0 -0.167296 -1.544274 -1.374830 11 6 0 -1.486721 -1.201722 -0.773826 12 1 0 -2.224308 -1.974905 1.115126 13 1 0 -1.830876 -0.218149 1.140868 14 1 0 -2.231533 -1.959994 -1.146015 15 1 0 -1.838395 -0.202976 -1.150976 16 6 0 0.677739 -2.457724 0.670257 17 6 0 0.673240 -2.448392 -0.726465 18 1 0 -0.074523 -1.373813 -2.459861 19 1 0 -0.058708 -1.406368 2.422627 20 1 0 1.425118 -3.020279 -1.289044 21 1 0 1.433197 -3.037065 1.220272 22 1 0 1.815357 -0.150622 -1.363454 23 1 0 1.824104 -0.168676 1.330347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488193 0.000000 3 C 2.330066 1.410107 0.000000 4 C 2.279640 2.330083 1.488187 0.000000 5 O 1.409635 2.360359 2.360346 1.409640 0.000000 6 O 3.406722 3.538918 2.503284 1.220535 2.233964 7 O 1.220535 2.503286 3.538901 3.406721 2.233957 8 C 3.484719 3.190161 2.833917 2.945090 3.346115 9 C 3.765823 2.921209 2.170448 2.828666 3.707362 10 C 2.828649 2.170335 2.921166 3.765792 3.707352 11 C 2.945120 2.833879 3.190212 3.484775 3.346174 12 H 4.571450 4.278020 3.887577 3.967807 4.388744 13 H 3.326033 3.402823 2.889244 2.416219 2.757986 14 H 3.967872 3.887514 4.278041 4.571520 4.388854 15 H 2.416333 2.889292 3.402969 3.326217 2.758167 16 C 4.181554 2.985526 2.635117 3.781677 4.537051 17 C 3.781693 2.635067 2.985502 4.181520 4.537047 18 H 2.952894 2.560162 3.666002 4.455351 4.103293 19 H 4.455340 3.666021 2.560234 2.952862 4.103255 20 H 4.492037 3.266876 3.769745 5.089066 5.410109 21 H 5.089122 3.769804 3.266944 4.492034 5.410128 22 H 2.248228 1.092577 2.234347 3.345974 3.342142 23 H 3.345996 2.234379 1.092576 2.248237 3.342163 6 7 8 9 10 6 O 0.000000 7 O 4.437565 0.000000 8 C 3.472122 4.337035 0.000000 9 C 3.369202 4.835469 1.489765 0.000000 10 C 4.835439 3.369216 2.519082 2.710957 0.000000 11 C 4.337093 3.472155 1.522090 2.519067 1.489776 12 H 4.298310 5.339446 1.126165 2.118097 3.258316 13 H 2.693001 4.173985 1.124018 2.154470 3.294669 14 H 5.339527 4.298408 2.170256 3.258221 2.118078 15 H 4.174172 2.693073 2.179884 3.294720 2.154475 16 C 4.524226 5.164038 2.494378 1.394380 2.393921 17 C 5.163990 4.524271 2.889285 2.393922 1.394384 18 H 5.596146 3.106452 3.506914 3.801523 1.102251 19 H 3.106383 5.596134 2.206046 1.102250 3.801512 20 H 6.109906 5.118207 3.983854 3.394789 2.172955 21 H 5.118165 6.109977 3.471526 2.172958 3.394784 22 H 4.533132 2.931747 4.056661 3.629975 2.423490 23 H 2.931750 4.533156 3.515104 2.423505 3.629866 11 12 13 14 15 11 C 0.000000 12 H 2.170250 0.000000 13 H 2.179887 1.800457 0.000000 14 H 1.126164 2.261202 2.902479 0.000000 15 H 1.124015 2.902392 2.291906 1.800470 0.000000 16 C 2.889257 2.975383 3.395633 3.465609 3.838191 17 C 2.494366 3.465752 3.838166 2.975275 3.395646 18 H 2.206045 4.214668 4.169602 2.592777 2.489033 19 H 3.506909 2.592801 2.489046 4.214603 4.169661 20 H 3.471514 4.493457 4.935373 3.809955 4.313557 21 H 3.983821 3.810064 4.313556 4.493289 4.935402 22 H 3.515137 5.078411 4.423934 4.438290 3.660299 23 H 4.056635 4.438290 3.660222 5.078324 4.424029 16 17 18 19 20 16 C 0.000000 17 C 1.396761 0.000000 18 H 3.396822 2.172218 0.000000 19 H 2.172213 3.396814 4.882622 0.000000 20 H 2.171152 1.099486 2.516066 4.310795 0.000000 21 H 1.099486 2.171142 4.310801 2.516071 2.509385 22 H 3.279157 2.643848 2.503986 4.407201 2.897025 23 H 2.643788 3.279035 4.407132 2.503984 3.892562 21 22 23 21 H 0.000000 22 H 3.892716 0.000000 23 H 2.896995 2.693875 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 -1.425098 -1.139808 -0.238433 2 6 0 -0.292085 -0.705069 -1.099829 3 6 0 -0.292102 0.705038 -1.099867 4 6 0 -1.425071 1.139831 -0.238451 5 8 0 -2.077237 0.000020 0.273989 6 8 0 -1.885885 2.218802 0.097967 7 8 0 -1.885947 -2.218762 0.097992 8 6 0 0.965828 0.761018 1.438945 9 6 0 1.370626 1.355475 0.134276 10 6 0 1.370593 -1.355482 0.134196 11 6 0 0.965878 -0.761072 1.438924 12 1 0 1.692774 1.130582 2.215617 13 1 0 -0.044975 1.145890 1.744832 14 1 0 1.692944 -1.130620 2.215489 15 1 0 -0.044870 -1.146016 1.744896 16 6 0 2.306624 0.698389 -0.663498 17 6 0 2.306606 -0.698372 -0.663546 18 1 0 1.211793 -2.441318 0.030756 19 1 0 1.211792 2.441304 0.030833 20 1 0 2.915036 -1.254675 -1.391014 21 1 0 2.915088 1.254710 -1.390923 22 1 0 0.066044 -1.346945 -1.908200 23 1 0 0.066136 1.346930 -1.908176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200724 0.8808616 0.6754210 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677301 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205162 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205214 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677295 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.264538 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263260 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.263258 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.151514 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.080710 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080720 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.151513 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897096 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892501 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897101 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.892501 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.148972 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.148961 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861892 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.861891 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859921 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859920 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829383 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829376 Mulliken charges: 1 1 C 0.322699 2 C -0.205162 3 C -0.205214 4 C 0.322705 5 O -0.264538 6 O -0.263260 7 O -0.263258 8 C -0.151514 9 C -0.080710 10 C -0.080720 11 C -0.151513 12 H 0.102904 13 H 0.107499 14 H 0.102899 15 H 0.107499 16 C -0.148972 17 C -0.148961 18 H 0.138108 19 H 0.138109 20 H 0.140079 21 H 0.140080 22 H 0.170617 23 H 0.170624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322699 2 C -0.034546 3 C -0.034589 4 C 0.322705 5 O -0.264538 6 O -0.263260 7 O -0.263258 8 C 0.058889 9 C 0.057400 10 C 0.057388 11 C 0.058885 16 C -0.008893 17 C -0.008882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2721 Y= -0.0001 Z= -1.7787 Tot= 5.5641 N-N= 4.705600571928D+02 E-N=-8.432716814804D+02 KE=-4.715045913318D+01 1|1| IMPERIAL COLLEGE-CHWS-114|FTS|RAM1|ZDO|C10H10O3|YW10612|24-Feb-20 16|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,0.0818898139,1.2636780672,-1.1412398958|C,0.994015117 9,0.1670599398,-0.7167687572|C,0.99864162,0.1576780276,0.6932998296|C, 0.089328431,1.2484535254,1.1383367239|O,-0.4551903387,1.884865064,0.00 45097743|O,-0.2636488838,1.6867098364,2.2214084533|O,-0.2781192572,1.7 16356198,-2.2160336354|C,-1.4817901313,-1.2118218512,0.7482231249|C,-0 .1585506531,-1.5623853129,1.3360522956|C,-0.1672956703,-1.5442743952,- 1.3748301217|C,-1.4867210951,-1.2017221133,-0.7738255604|H,-2.22430823 77,-1.9749049196,1.1151262554|H,-1.830875835,-0.2181486691,1.140867629 6|H,-2.231532769,-1.9599935888,-1.1460149977|H,-1.8383949261,-0.202976 14,-1.1509760174|C,0.6777393128,-2.4577243873,0.6702568978|C,0.6732403 583,-2.4483920961,-0.7264653804|H,-0.0745226899,-1.373812549,-2.459861 0792|H,-0.0587082383,-1.4063675123,2.4226270545|H,1.4251184487,-3.0202 789486,-1.2890437791|H,1.4331970388,-3.0370651635,1.2202721203|H,1.815 3565489,-0.1506220653,-1.3634536499|H,1.8241035349,-0.1686759663,1.330 346955||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD=8.491e-0 09|RMSF=4.063e-006|Dipole=0.7909488,-2.0411203,-0.0162224|PG=C01 [X(C1 0H10O3)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 1 minutes 57.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 24 14:25:35 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO 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=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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: "C:\G09W\Scratch\exo ts final 7.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0818898139,1.2636780672,-1.1412398958 C,0,0.9940151179,0.1670599398,-0.7167687572 C,0,0.99864162,0.1576780276,0.6932998296 C,0,0.089328431,1.2484535254,1.1383367239 O,0,-0.4551903387,1.884865064,0.0045097743 O,0,-0.2636488838,1.6867098364,2.2214084533 O,0,-0.2781192572,1.716356198,-2.2160336354 C,0,-1.4817901313,-1.2118218512,0.7482231249 C,0,-0.1585506531,-1.5623853129,1.3360522956 C,0,-0.1672956703,-1.5442743952,-1.3748301217 C,0,-1.4867210951,-1.2017221133,-0.7738255604 H,0,-2.2243082377,-1.9749049196,1.1151262554 H,0,-1.830875835,-0.2181486691,1.1408676296 H,0,-2.231532769,-1.9599935888,-1.1460149977 H,0,-1.8383949261,-0.20297614,-1.1509760174 C,0,0.6777393128,-2.4577243873,0.6702568978 C,0,0.6732403583,-2.4483920961,-0.7264653804 H,0,-0.0745226899,-1.373812549,-2.4598610792 H,0,-0.0587082383,-1.4063675123,2.4226270545 H,0,1.4251184487,-3.0202789486,-1.2890437791 H,0,1.4331970388,-3.0370651635,1.2202721203 H,0,1.8153565489,-0.1506220653,-1.3634536499 H,0,1.8241035349,-0.1686759663,1.330346955 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4096 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.2205 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4101 calculate D2E/DX2 analytically ! ! R5 R(2,10) 2.1703 calculate D2E/DX2 analytically ! ! R6 R(2,22) 1.0926 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4882 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1704 calculate D2E/DX2 analytically ! ! R9 R(3,23) 1.0926 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4096 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.2205 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.4898 calculate D2E/DX2 analytically ! ! R13 R(8,11) 1.5221 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.1262 calculate D2E/DX2 analytically ! ! R15 R(8,13) 1.124 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.3944 calculate D2E/DX2 analytically ! ! R17 R(9,19) 1.1022 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.4898 calculate D2E/DX2 analytically ! ! R19 R(10,17) 1.3944 calculate D2E/DX2 analytically ! ! R20 R(10,18) 1.1023 calculate D2E/DX2 analytically ! ! R21 R(11,14) 1.1262 calculate D2E/DX2 analytically ! ! R22 R(11,15) 1.124 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3968 calculate D2E/DX2 analytically ! ! R24 R(16,21) 1.0995 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0995 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 109.0512 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 134.8496 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 116.099 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 106.9856 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 99.5901 calculate D2E/DX2 analytically ! ! A6 A(1,2,22) 120.4102 calculate D2E/DX2 analytically ! ! A7 A(3,2,10) 107.4401 calculate D2E/DX2 analytically ! ! A8 A(3,2,22) 125.9778 calculate D2E/DX2 analytically ! ! A9 A(10,2,22) 89.6282 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 106.9871 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 107.4368 calculate D2E/DX2 analytically ! ! A12 A(2,3,23) 125.9811 calculate D2E/DX2 analytically ! ! A13 A(4,3,9) 99.5863 calculate D2E/DX2 analytically ! ! A14 A(4,3,23) 120.4116 calculate D2E/DX2 analytically ! ! A15 A(9,3,23) 89.6232 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.0505 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 134.8501 calculate D2E/DX2 analytically ! ! A18 A(5,4,6) 116.0993 calculate D2E/DX2 analytically ! ! A19 A(1,5,4) 107.917 calculate D2E/DX2 analytically ! ! A20 A(9,8,11) 113.5161 calculate D2E/DX2 analytically ! ! A21 A(9,8,12) 107.3154 calculate D2E/DX2 analytically ! ! A22 A(9,8,13) 110.2456 calculate D2E/DX2 analytically ! ! A23 A(11,8,12) 109.1565 calculate D2E/DX2 analytically ! ! A24 A(11,8,13) 110.0256 calculate D2E/DX2 analytically ! ! A25 A(12,8,13) 106.2865 calculate D2E/DX2 analytically ! ! A26 A(3,9,8) 99.801 calculate D2E/DX2 analytically ! ! A27 A(3,9,16) 92.7338 calculate D2E/DX2 analytically ! ! A28 A(3,9,19) 97.554 calculate D2E/DX2 analytically ! ! A29 A(8,9,16) 119.6967 calculate D2E/DX2 analytically ! ! A30 A(8,9,19) 115.8563 calculate D2E/DX2 analytically ! ! A31 A(16,9,19) 120.4811 calculate D2E/DX2 analytically ! ! A32 A(2,10,11) 99.8037 calculate D2E/DX2 analytically ! ! A33 A(2,10,17) 92.7361 calculate D2E/DX2 analytically ! ! A34 A(2,10,18) 97.5558 calculate D2E/DX2 analytically ! ! A35 A(11,10,17) 119.6948 calculate D2E/DX2 analytically ! ! A36 A(11,10,18) 115.8553 calculate D2E/DX2 analytically ! ! A37 A(17,10,18) 120.4813 calculate D2E/DX2 analytically ! ! A38 A(8,11,10) 113.5165 calculate D2E/DX2 analytically ! ! A39 A(8,11,14) 109.1571 calculate D2E/DX2 analytically ! ! A40 A(8,11,15) 110.0255 calculate D2E/DX2 analytically ! ! A41 A(10,11,14) 107.3133 calculate D2E/DX2 analytically ! ! A42 A(10,11,15) 110.2455 calculate D2E/DX2 analytically ! ! A43 A(14,11,15) 106.2879 calculate D2E/DX2 analytically ! ! A44 A(9,16,17) 118.1154 calculate D2E/DX2 analytically ! ! A45 A(9,16,21) 120.7685 calculate D2E/DX2 analytically ! ! A46 A(17,16,21) 120.3956 calculate D2E/DX2 analytically ! ! A47 A(10,17,16) 118.1151 calculate D2E/DX2 analytically ! ! A48 A(10,17,20) 120.7679 calculate D2E/DX2 analytically ! ! A49 A(16,17,20) 120.3966 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.5707 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,10) 111.1098 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,22) -153.6381 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 179.2632 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,10) -69.0563 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,22) 26.1958 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) 0.9247 calculate D2E/DX2 analytically ! ! D8 D(7,1,5,4) -178.9441 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0027 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 106.1714 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,23) -151.1478 calculate D2E/DX2 analytically ! ! D12 D(10,2,3,4) -106.1709 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,9) -0.0023 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,23) 102.6786 calculate D2E/DX2 analytically ! ! D15 D(22,2,3,4) 151.1404 calculate D2E/DX2 analytically ! ! D16 D(22,2,3,9) -102.6909 calculate D2E/DX2 analytically ! ! D17 D(22,2,3,23) -0.01 calculate D2E/DX2 analytically ! ! D18 D(1,2,10,11) -49.9221 calculate D2E/DX2 analytically ! ! D19 D(1,2,10,17) -170.6894 calculate D2E/DX2 analytically ! ! D20 D(1,2,10,18) 68.0706 calculate D2E/DX2 analytically ! ! D21 D(3,2,10,11) 61.4009 calculate D2E/DX2 analytically ! ! D22 D(3,2,10,17) -59.3664 calculate D2E/DX2 analytically ! ! D23 D(3,2,10,18) 179.3937 calculate D2E/DX2 analytically ! ! D24 D(22,2,10,11) -170.7377 calculate D2E/DX2 analytically ! ! D25 D(22,2,10,17) 68.495 calculate D2E/DX2 analytically ! ! D26 D(22,2,10,18) -52.7449 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,5) 0.566 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,6) -179.2666 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,5) -111.1098 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) 69.0576 calculate D2E/DX2 analytically ! ! D31 D(23,3,4,5) 153.6461 calculate D2E/DX2 analytically ! ! D32 D(23,3,4,6) -26.1865 calculate D2E/DX2 analytically ! ! D33 D(2,3,9,8) -61.3981 calculate D2E/DX2 analytically ! ! D34 D(2,3,9,16) 59.3702 calculate D2E/DX2 analytically ! ! D35 D(2,3,9,19) -179.3907 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,8) 49.924 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,16) 170.6923 calculate D2E/DX2 analytically ! ! D38 D(4,3,9,19) -68.0685 calculate D2E/DX2 analytically ! ! D39 D(23,3,9,8) 170.7397 calculate D2E/DX2 analytically ! ! D40 D(23,3,9,16) -68.492 calculate D2E/DX2 analytically ! ! D41 D(23,3,9,19) 52.7471 calculate D2E/DX2 analytically ! ! D42 D(3,4,5,1) -0.923 calculate D2E/DX2 analytically ! ! D43 D(6,4,5,1) 178.9449 calculate D2E/DX2 analytically ! ! D44 D(11,8,9,3) 65.9951 calculate D2E/DX2 analytically ! ! D45 D(11,8,9,16) -32.8777 calculate D2E/DX2 analytically ! ! D46 D(11,8,9,19) 169.408 calculate D2E/DX2 analytically ! ! D47 D(12,8,9,3) -173.3063 calculate D2E/DX2 analytically ! ! D48 D(12,8,9,16) 87.8209 calculate D2E/DX2 analytically ! ! D49 D(12,8,9,19) -69.8933 calculate D2E/DX2 analytically ! ! D50 D(13,8,9,3) -57.9602 calculate D2E/DX2 analytically ! ! D51 D(13,8,9,16) -156.833 calculate D2E/DX2 analytically ! ! D52 D(13,8,9,19) 45.4528 calculate D2E/DX2 analytically ! ! D53 D(9,8,11,10) -0.0054 calculate D2E/DX2 analytically ! ! D54 D(9,8,11,14) 119.648 calculate D2E/DX2 analytically ! ! D55 D(9,8,11,15) -124.0803 calculate D2E/DX2 analytically ! ! D56 D(12,8,11,10) -119.6607 calculate D2E/DX2 analytically ! ! D57 D(12,8,11,14) -0.0074 calculate D2E/DX2 analytically ! ! D58 D(12,8,11,15) 116.2644 calculate D2E/DX2 analytically ! ! D59 D(13,8,11,10) 124.0694 calculate D2E/DX2 analytically ! ! D60 D(13,8,11,14) -116.2772 calculate D2E/DX2 analytically ! ! D61 D(13,8,11,15) -0.0055 calculate D2E/DX2 analytically ! ! D62 D(3,9,16,17) -68.549 calculate D2E/DX2 analytically ! ! D63 D(3,9,16,21) 101.7644 calculate D2E/DX2 analytically ! ! D64 D(8,9,16,17) 34.361 calculate D2E/DX2 analytically ! ! D65 D(8,9,16,21) -155.3256 calculate D2E/DX2 analytically ! ! D66 D(19,9,16,17) -168.9666 calculate D2E/DX2 analytically ! ! D67 D(19,9,16,21) 1.3467 calculate D2E/DX2 analytically ! ! D68 D(2,10,11,8) -65.9908 calculate D2E/DX2 analytically ! ! D69 D(2,10,11,14) 173.3111 calculate D2E/DX2 analytically ! ! D70 D(2,10,11,15) 57.9646 calculate D2E/DX2 analytically ! ! D71 D(17,10,11,8) 32.8858 calculate D2E/DX2 analytically ! ! D72 D(17,10,11,14) -87.8124 calculate D2E/DX2 analytically ! ! D73 D(17,10,11,15) 156.8411 calculate D2E/DX2 analytically ! ! D74 D(18,10,11,8) -169.407 calculate D2E/DX2 analytically ! ! D75 D(18,10,11,14) 69.8949 calculate D2E/DX2 analytically ! ! D76 D(18,10,11,15) -45.4516 calculate D2E/DX2 analytically ! ! D77 D(2,10,17,16) 68.5515 calculate D2E/DX2 analytically ! ! D78 D(2,10,17,20) -101.7614 calculate D2E/DX2 analytically ! ! D79 D(11,10,17,16) -34.3626 calculate D2E/DX2 analytically ! ! D80 D(11,10,17,20) 155.3245 calculate D2E/DX2 analytically ! ! D81 D(18,10,17,16) 168.9727 calculate D2E/DX2 analytically ! ! D82 D(18,10,17,20) -1.3402 calculate D2E/DX2 analytically ! ! D83 D(9,16,17,10) -0.0005 calculate D2E/DX2 analytically ! ! D84 D(9,16,17,20) 170.3498 calculate D2E/DX2 analytically ! ! D85 D(21,16,17,10) -170.3514 calculate D2E/DX2 analytically ! ! D86 D(21,16,17,20) -0.0011 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 0.081890 1.263678 -1.141240 2 6 0 0.994015 0.167060 -0.716769 3 6 0 0.998642 0.157678 0.693300 4 6 0 0.089328 1.248454 1.138337 5 8 0 -0.455190 1.884865 0.004510 6 8 0 -0.263649 1.686710 2.221408 7 8 0 -0.278119 1.716356 -2.216034 8 6 0 -1.481790 -1.211822 0.748223 9 6 0 -0.158551 -1.562385 1.336052 10 6 0 -0.167296 -1.544274 -1.374830 11 6 0 -1.486721 -1.201722 -0.773826 12 1 0 -2.224308 -1.974905 1.115126 13 1 0 -1.830876 -0.218149 1.140868 14 1 0 -2.231533 -1.959994 -1.146015 15 1 0 -1.838395 -0.202976 -1.150976 16 6 0 0.677739 -2.457724 0.670257 17 6 0 0.673240 -2.448392 -0.726465 18 1 0 -0.074523 -1.373813 -2.459861 19 1 0 -0.058708 -1.406368 2.422627 20 1 0 1.425118 -3.020279 -1.289044 21 1 0 1.433197 -3.037065 1.220272 22 1 0 1.815357 -0.150622 -1.363454 23 1 0 1.824104 -0.168676 1.330347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488193 0.000000 3 C 2.330066 1.410107 0.000000 4 C 2.279640 2.330083 1.488187 0.000000 5 O 1.409635 2.360359 2.360346 1.409640 0.000000 6 O 3.406722 3.538918 2.503284 1.220535 2.233964 7 O 1.220535 2.503286 3.538901 3.406721 2.233957 8 C 3.484719 3.190161 2.833917 2.945090 3.346115 9 C 3.765823 2.921209 2.170448 2.828666 3.707362 10 C 2.828649 2.170335 2.921166 3.765792 3.707352 11 C 2.945120 2.833879 3.190212 3.484775 3.346174 12 H 4.571450 4.278020 3.887577 3.967807 4.388744 13 H 3.326033 3.402823 2.889244 2.416219 2.757986 14 H 3.967872 3.887514 4.278041 4.571520 4.388854 15 H 2.416333 2.889292 3.402969 3.326217 2.758167 16 C 4.181554 2.985526 2.635117 3.781677 4.537051 17 C 3.781693 2.635067 2.985502 4.181520 4.537047 18 H 2.952894 2.560162 3.666002 4.455351 4.103293 19 H 4.455340 3.666021 2.560234 2.952862 4.103255 20 H 4.492037 3.266876 3.769745 5.089066 5.410109 21 H 5.089122 3.769804 3.266944 4.492034 5.410128 22 H 2.248228 1.092577 2.234347 3.345974 3.342142 23 H 3.345996 2.234379 1.092576 2.248237 3.342163 6 7 8 9 10 6 O 0.000000 7 O 4.437565 0.000000 8 C 3.472122 4.337035 0.000000 9 C 3.369202 4.835469 1.489765 0.000000 10 C 4.835439 3.369216 2.519082 2.710957 0.000000 11 C 4.337093 3.472155 1.522090 2.519067 1.489776 12 H 4.298310 5.339446 1.126165 2.118097 3.258316 13 H 2.693001 4.173985 1.124018 2.154470 3.294669 14 H 5.339527 4.298408 2.170256 3.258221 2.118078 15 H 4.174172 2.693073 2.179884 3.294720 2.154475 16 C 4.524226 5.164038 2.494378 1.394380 2.393921 17 C 5.163990 4.524271 2.889285 2.393922 1.394384 18 H 5.596146 3.106452 3.506914 3.801523 1.102251 19 H 3.106383 5.596134 2.206046 1.102250 3.801512 20 H 6.109906 5.118207 3.983854 3.394789 2.172955 21 H 5.118165 6.109977 3.471526 2.172958 3.394784 22 H 4.533132 2.931747 4.056661 3.629975 2.423490 23 H 2.931750 4.533156 3.515104 2.423505 3.629866 11 12 13 14 15 11 C 0.000000 12 H 2.170250 0.000000 13 H 2.179887 1.800457 0.000000 14 H 1.126164 2.261202 2.902479 0.000000 15 H 1.124015 2.902392 2.291906 1.800470 0.000000 16 C 2.889257 2.975383 3.395633 3.465609 3.838191 17 C 2.494366 3.465752 3.838166 2.975275 3.395646 18 H 2.206045 4.214668 4.169602 2.592777 2.489033 19 H 3.506909 2.592801 2.489046 4.214603 4.169661 20 H 3.471514 4.493457 4.935373 3.809955 4.313557 21 H 3.983821 3.810064 4.313556 4.493289 4.935402 22 H 3.515137 5.078411 4.423934 4.438290 3.660299 23 H 4.056635 4.438290 3.660222 5.078324 4.424029 16 17 18 19 20 16 C 0.000000 17 C 1.396761 0.000000 18 H 3.396822 2.172218 0.000000 19 H 2.172213 3.396814 4.882622 0.000000 20 H 2.171152 1.099486 2.516066 4.310795 0.000000 21 H 1.099486 2.171142 4.310801 2.516071 2.509385 22 H 3.279157 2.643848 2.503986 4.407201 2.897025 23 H 2.643788 3.279035 4.407132 2.503984 3.892562 21 22 23 21 H 0.000000 22 H 3.892716 0.000000 23 H 2.896995 2.693875 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 -1.425098 -1.139808 -0.238433 2 6 0 -0.292085 -0.705069 -1.099829 3 6 0 -0.292102 0.705038 -1.099867 4 6 0 -1.425071 1.139831 -0.238451 5 8 0 -2.077237 0.000020 0.273989 6 8 0 -1.885885 2.218802 0.097967 7 8 0 -1.885947 -2.218762 0.097992 8 6 0 0.965828 0.761018 1.438945 9 6 0 1.370626 1.355475 0.134276 10 6 0 1.370593 -1.355482 0.134196 11 6 0 0.965878 -0.761072 1.438924 12 1 0 1.692774 1.130582 2.215617 13 1 0 -0.044975 1.145890 1.744832 14 1 0 1.692944 -1.130620 2.215489 15 1 0 -0.044870 -1.146016 1.744896 16 6 0 2.306624 0.698389 -0.663498 17 6 0 2.306606 -0.698372 -0.663546 18 1 0 1.211793 -2.441318 0.030756 19 1 0 1.211792 2.441304 0.030833 20 1 0 2.915036 -1.254675 -1.391014 21 1 0 2.915088 1.254710 -1.390923 22 1 0 0.066044 -1.346945 -1.908200 23 1 0 0.066136 1.346930 -1.908176 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200724 0.8808616 0.6754210 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5600571928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "C:\G09W\Scratch\exo ts final 7.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.504198488838E-01 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.71D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45666 -1.44457 -1.36911 -1.23238 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12347 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677301 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205162 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.205214 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.677295 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.264538 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263260 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 6.263258 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.151514 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.080710 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080720 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.151513 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897096 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892501 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897101 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.892501 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.148972 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.148961 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861892 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.861891 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.859921 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859920 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829383 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829376 Mulliken charges: 1 1 C 0.322699 2 C -0.205162 3 C -0.205214 4 C 0.322705 5 O -0.264538 6 O -0.263260 7 O -0.263258 8 C -0.151514 9 C -0.080710 10 C -0.080720 11 C -0.151513 12 H 0.102904 13 H 0.107499 14 H 0.102899 15 H 0.107499 16 C -0.148972 17 C -0.148961 18 H 0.138108 19 H 0.138109 20 H 0.140079 21 H 0.140080 22 H 0.170617 23 H 0.170624 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322699 2 C -0.034546 3 C -0.034589 4 C 0.322705 5 O -0.264538 6 O -0.263260 7 O -0.263258 8 C 0.058889 9 C 0.057400 10 C 0.057388 11 C 0.058885 16 C -0.008893 17 C -0.008882 APT charges: 1 1 C 1.154959 2 C -0.135992 3 C -0.136170 4 C 1.155023 5 O -0.819599 6 O -0.718160 7 O -0.718149 8 C -0.063191 9 C -0.119365 10 C -0.119478 11 C -0.063163 12 H 0.058147 13 H 0.057115 14 H 0.058138 15 H 0.057113 16 C -0.157114 17 C -0.157059 18 H 0.098361 19 H 0.098349 20 H 0.140658 21 H 0.140657 22 H 0.094440 23 H 0.094461 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.154959 2 C -0.041553 3 C -0.041708 4 C 1.155023 5 O -0.819599 6 O -0.718160 7 O -0.718149 8 C 0.052071 9 C -0.021016 10 C -0.021117 11 C 0.052088 16 C -0.016457 17 C -0.016401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2721 Y= -0.0001 Z= -1.7787 Tot= 5.5641 N-N= 4.705600571928D+02 E-N=-8.432716814794D+02 KE=-4.715045913178D+01 Exact polarizability: 112.810 -0.001 122.736 -7.069 0.001 70.265 Approx polarizability: 87.614 -0.001 117.865 -8.107 0.001 51.676 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.2312 -1.1149 -0.9778 -0.0047 0.3328 1.3965 Low frequencies --- 2.3588 60.8747 123.8723 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3324799 16.5283722 8.9832675 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.2312 60.8747 123.8723 Red. masses -- 7.0435 4.4896 7.1640 Frc consts -- 2.7378 0.0098 0.0648 IR Inten -- 96.8754 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 0.07 0.00 2 6 0.25 -0.13 0.23 0.01 0.03 -0.03 0.01 0.18 -0.06 3 6 0.25 0.12 0.23 -0.01 0.03 0.03 -0.01 0.18 0.06 4 6 0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 0.07 0.00 5 8 0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 6 8 -0.01 0.00 0.00 0.01 -0.07 0.19 -0.33 0.01 -0.11 7 8 -0.01 0.00 0.00 -0.01 -0.07 -0.19 0.33 0.01 0.11 8 6 0.00 0.00 0.00 0.10 0.18 -0.05 0.05 -0.04 0.00 9 6 -0.32 -0.07 -0.16 0.09 0.04 -0.12 0.15 -0.06 0.03 10 6 -0.32 0.07 -0.16 -0.09 0.04 0.12 -0.15 -0.06 -0.03 11 6 0.00 0.00 0.00 -0.10 0.18 0.05 -0.04 -0.04 0.00 12 1 0.07 0.03 -0.08 0.19 0.15 -0.12 0.02 -0.09 0.05 13 1 0.02 -0.01 0.08 0.16 0.33 -0.02 0.05 0.02 -0.06 14 1 0.07 -0.03 -0.08 -0.19 0.15 0.12 -0.02 -0.09 -0.05 15 1 0.02 0.01 0.08 -0.16 0.33 0.02 -0.05 0.02 0.06 16 6 0.05 -0.09 -0.05 0.04 -0.10 -0.07 0.08 -0.15 0.02 17 6 0.05 0.09 -0.05 -0.04 -0.10 0.07 -0.08 -0.15 -0.02 18 1 -0.04 0.02 -0.05 -0.16 0.04 0.22 -0.30 -0.04 -0.05 19 1 -0.04 -0.02 -0.05 0.16 0.04 -0.22 0.30 -0.04 0.05 20 1 0.18 -0.05 0.18 -0.07 -0.20 0.13 -0.15 -0.21 -0.04 21 1 0.18 0.05 0.18 0.07 -0.20 -0.13 0.15 -0.21 0.04 22 1 -0.28 0.12 -0.21 0.07 0.07 -0.04 0.00 0.26 -0.13 23 1 -0.28 -0.12 -0.21 -0.07 0.07 0.04 0.00 0.26 0.13 4 5 6 A A A Frequencies -- 139.2156 167.5045 218.9185 Red. masses -- 8.3666 14.3971 4.4338 Frc consts -- 0.0955 0.2380 0.1252 IR Inten -- 4.1514 0.3660 0.2169 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 -0.03 0.11 0.00 0.06 0.04 0.07 -0.03 2 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 3 6 -0.03 0.00 -0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 4 6 0.11 0.00 -0.03 0.11 0.00 0.06 -0.04 0.07 0.03 5 8 0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 6 8 0.29 0.01 0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 7 8 0.29 -0.01 0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 8 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 9 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 10 6 -0.17 0.00 -0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 11 6 -0.24 0.00 -0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 12 1 -0.26 -0.01 -0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 13 1 -0.24 0.01 -0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 14 1 -0.26 0.01 -0.02 -0.10 0.00 0.00 0.24 0.18 0.11 15 1 -0.24 -0.01 -0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 16 6 -0.10 0.00 0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 17 6 -0.10 0.00 0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 18 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 19 1 -0.18 0.00 -0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 20 1 -0.05 0.00 0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 21 1 -0.05 0.00 0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 22 1 -0.04 -0.01 -0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 23 1 -0.04 0.01 -0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 7 8 9 A A A Frequencies -- 234.7634 257.8389 359.4438 Red. masses -- 3.8326 1.9109 3.0030 Frc consts -- 0.1245 0.0749 0.2286 IR Inten -- 3.3478 0.1317 2.8079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.04 0.00 0.01 -0.01 0.04 0.00 0.06 2 6 -0.04 0.00 0.02 -0.01 0.01 -0.01 0.09 0.00 0.13 3 6 -0.04 0.00 0.02 0.01 0.01 0.01 0.09 0.00 0.13 4 6 -0.04 0.00 0.04 0.00 0.01 0.01 0.04 0.00 0.06 5 8 -0.02 0.00 0.06 0.00 0.01 0.00 -0.02 0.00 -0.01 6 8 -0.06 -0.02 0.07 -0.03 0.01 -0.03 0.03 0.02 -0.03 7 8 -0.06 0.02 0.07 0.03 0.01 0.03 0.03 -0.02 -0.03 8 6 -0.13 0.00 -0.16 0.13 -0.04 0.04 -0.14 0.00 -0.05 9 6 0.07 0.00 -0.10 -0.09 -0.03 -0.03 0.10 0.03 0.04 10 6 0.07 0.00 -0.10 0.09 -0.03 0.03 0.10 -0.03 0.04 11 6 -0.13 0.00 -0.16 -0.13 -0.04 -0.04 -0.14 0.00 -0.05 12 1 -0.23 -0.01 -0.05 0.41 -0.20 -0.14 -0.33 -0.01 0.12 13 1 -0.15 0.01 -0.26 0.27 0.11 0.28 -0.20 0.00 -0.24 14 1 -0.23 0.01 -0.05 -0.41 -0.20 0.14 -0.33 0.01 0.12 15 1 -0.15 -0.01 -0.27 -0.27 0.11 -0.28 -0.20 0.00 -0.24 16 6 0.22 0.00 0.08 -0.07 0.02 -0.05 -0.08 0.00 -0.12 17 6 0.22 0.00 0.08 0.07 0.02 0.05 -0.08 0.00 -0.12 18 1 0.09 0.00 -0.13 0.15 -0.03 0.02 0.23 -0.06 0.12 19 1 0.09 0.00 -0.13 -0.15 -0.03 -0.02 0.23 0.06 0.12 20 1 0.39 0.00 0.22 0.16 0.03 0.12 -0.20 0.01 -0.24 21 1 0.39 0.00 0.22 -0.16 0.03 -0.12 -0.20 -0.01 -0.24 22 1 -0.04 0.00 0.02 0.04 0.01 0.01 0.08 0.01 0.12 23 1 -0.04 0.00 0.02 -0.04 0.01 -0.01 0.08 -0.01 0.12 10 11 12 A A A Frequencies -- 390.6285 446.5841 500.8244 Red. masses -- 11.0347 7.0437 2.1241 Frc consts -- 0.9921 0.8277 0.3139 IR Inten -- 19.5842 0.0298 0.0484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.01 0.12 0.14 0.07 0.26 0.01 0.02 0.04 2 6 -0.16 0.02 0.10 0.21 -0.02 0.29 0.00 -0.01 0.04 3 6 -0.16 -0.02 0.10 -0.21 -0.02 -0.29 0.00 -0.01 -0.04 4 6 -0.13 -0.01 0.12 -0.14 0.07 -0.26 -0.01 0.02 -0.04 5 8 -0.24 0.00 0.16 0.00 0.06 0.00 0.00 0.02 0.00 6 8 0.31 0.28 -0.25 -0.02 -0.01 0.15 -0.02 -0.01 0.03 7 8 0.31 -0.28 -0.25 0.02 -0.01 -0.15 0.02 -0.01 -0.03 8 6 0.03 0.00 -0.02 0.05 -0.07 0.00 0.02 0.00 -0.02 9 6 -0.04 -0.01 -0.05 0.10 0.01 0.05 -0.08 -0.03 -0.07 10 6 -0.04 0.01 -0.05 -0.10 0.01 -0.05 0.08 -0.03 0.07 11 6 0.03 0.00 -0.02 -0.05 -0.07 0.00 -0.02 0.00 0.02 12 1 0.10 -0.01 -0.08 0.04 -0.14 0.04 0.17 -0.01 -0.16 13 1 0.06 0.01 0.05 0.05 -0.03 -0.05 0.08 0.04 0.11 14 1 0.10 0.01 -0.08 -0.04 -0.14 -0.04 -0.17 -0.01 0.16 15 1 0.06 -0.01 0.05 -0.05 -0.03 0.05 -0.08 0.04 -0.11 16 6 0.06 0.00 0.06 -0.04 0.00 -0.06 0.13 0.02 0.13 17 6 0.06 0.00 0.06 0.04 0.00 0.06 -0.13 0.02 -0.13 18 1 -0.12 0.03 -0.10 -0.02 -0.01 -0.05 0.10 -0.03 0.08 19 1 -0.12 -0.03 -0.10 0.02 -0.01 0.05 -0.10 -0.03 -0.08 20 1 0.15 0.00 0.13 0.14 -0.04 0.18 -0.42 0.06 -0.40 21 1 0.15 0.00 0.13 -0.14 -0.04 -0.18 0.42 0.06 0.40 22 1 -0.20 -0.02 0.12 0.10 -0.17 0.34 0.02 -0.07 0.09 23 1 -0.20 0.02 0.12 -0.10 -0.17 -0.34 -0.02 -0.07 -0.09 13 14 15 A A A Frequencies -- 554.9186 581.9286 601.5132 Red. masses -- 6.2299 5.5739 5.5636 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4614 0.4698 1.3392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.13 0.06 0.07 -0.01 0.03 0.09 0.00 0.09 2 6 -0.19 -0.14 0.01 0.05 0.01 0.02 0.04 0.01 0.04 3 6 0.19 -0.14 -0.01 -0.05 0.01 -0.02 0.04 -0.01 0.04 4 6 0.23 0.13 -0.06 -0.07 -0.01 -0.03 0.09 0.00 0.09 5 8 0.00 0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.07 6 8 -0.18 -0.10 0.10 0.02 0.02 0.00 -0.02 -0.01 -0.02 7 8 0.18 -0.10 -0.10 -0.02 0.02 0.00 -0.02 0.01 -0.02 8 6 -0.02 0.05 0.05 -0.05 0.21 0.21 0.05 0.03 -0.18 9 6 -0.01 0.00 0.03 -0.10 -0.07 0.12 -0.03 0.31 -0.04 10 6 0.01 0.00 -0.03 0.10 -0.07 -0.12 -0.03 -0.31 -0.04 11 6 0.02 0.05 -0.05 0.05 0.21 -0.21 0.05 -0.03 -0.18 12 1 -0.05 0.05 0.07 0.01 0.14 0.19 0.22 -0.13 -0.24 13 1 -0.03 0.02 0.04 -0.02 0.19 0.32 0.12 -0.02 0.08 14 1 0.05 0.05 -0.07 -0.01 0.14 -0.19 0.22 0.13 -0.24 15 1 0.03 0.02 -0.04 0.02 0.19 -0.32 0.12 0.02 0.08 16 6 -0.05 -0.02 0.00 -0.12 -0.18 0.16 -0.14 0.02 0.16 17 6 0.05 -0.02 0.00 0.12 -0.18 -0.16 -0.14 -0.02 0.16 18 1 0.01 -0.01 0.02 -0.01 -0.07 0.10 -0.03 -0.30 -0.06 19 1 -0.01 -0.01 -0.02 0.01 -0.07 -0.10 -0.03 0.30 -0.06 20 1 0.15 0.00 0.08 0.19 -0.03 -0.21 0.03 0.19 0.13 21 1 -0.15 0.00 -0.08 -0.19 -0.03 0.21 0.03 -0.19 0.13 22 1 -0.35 -0.34 0.10 0.04 0.03 0.00 0.03 0.00 0.04 23 1 0.35 -0.34 -0.10 -0.04 0.03 0.00 0.03 0.00 0.04 16 17 18 A A A Frequencies -- 674.2445 698.0937 734.5279 Red. masses -- 6.7828 12.1762 6.0651 Frc consts -- 1.8167 3.4961 1.9280 IR Inten -- 9.2668 0.8740 4.8178 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.03 0.33 0.05 -0.39 0.04 0.09 -0.06 0.30 2 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 -0.23 0.20 -0.07 3 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 0.23 0.20 0.07 4 6 0.27 -0.03 0.33 0.05 0.39 0.04 -0.09 -0.06 -0.30 5 8 -0.13 0.00 -0.16 0.31 0.00 -0.27 0.00 -0.03 0.00 6 8 -0.05 -0.05 -0.08 -0.13 0.37 0.07 0.09 -0.11 0.02 7 8 -0.05 0.05 -0.08 -0.13 -0.37 0.07 -0.09 -0.11 -0.02 8 6 -0.06 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 9 6 -0.02 -0.13 -0.02 0.01 -0.02 0.00 -0.04 0.00 -0.02 10 6 -0.02 0.13 -0.02 0.01 0.02 0.00 0.04 0.00 0.02 11 6 -0.06 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 12 1 0.05 -0.02 -0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 13 1 0.02 0.09 0.14 0.00 0.00 0.00 0.01 0.01 -0.01 14 1 0.05 0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 15 1 0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 0.01 0.01 16 6 0.05 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 17 6 0.05 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 18 1 -0.23 0.17 -0.13 0.01 0.02 -0.01 -0.12 0.04 -0.10 19 1 -0.23 -0.17 -0.13 0.01 -0.02 -0.01 0.12 0.04 0.10 20 1 -0.07 -0.06 -0.07 0.02 -0.01 0.01 0.03 0.00 0.03 21 1 -0.07 0.06 -0.07 0.02 0.01 0.01 -0.03 0.00 -0.03 22 1 -0.29 -0.08 -0.12 0.01 0.25 -0.13 -0.42 0.22 -0.16 23 1 -0.29 0.08 -0.12 0.01 -0.25 -0.13 0.42 0.22 0.16 19 20 21 A A A Frequencies -- 771.5532 802.3388 819.7712 Red. masses -- 5.8258 1.1455 1.2140 Frc consts -- 2.0433 0.4345 0.4807 IR Inten -- 7.5776 72.0805 0.3759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.05 -0.08 -0.01 0.00 -0.01 0.01 0.00 0.01 2 6 0.02 0.24 0.23 0.02 0.01 0.03 -0.01 -0.01 -0.02 3 6 -0.02 0.24 -0.23 0.02 -0.01 0.03 -0.01 0.01 -0.02 4 6 0.25 -0.05 0.08 -0.01 0.00 -0.01 0.01 0.00 0.01 5 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 6 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 -0.01 0.00 0.01 0.01 -0.02 0.08 0.00 0.02 9 6 -0.02 0.03 0.00 -0.01 -0.01 -0.01 -0.01 0.03 0.00 10 6 0.02 0.03 0.00 -0.01 0.01 -0.01 -0.01 -0.03 0.00 11 6 0.02 -0.01 0.00 0.01 -0.01 -0.02 0.08 0.00 0.02 12 1 0.05 -0.02 -0.06 -0.06 0.03 0.03 -0.32 0.26 0.24 13 1 0.01 -0.03 0.10 -0.03 -0.04 -0.08 -0.15 -0.27 -0.31 14 1 -0.05 -0.02 0.06 -0.06 -0.03 0.03 -0.32 -0.26 0.24 15 1 -0.01 -0.03 -0.10 -0.03 0.04 -0.08 -0.15 0.27 -0.31 16 6 -0.04 -0.03 0.02 0.04 0.01 0.05 -0.01 -0.01 0.01 17 6 0.04 -0.03 -0.02 0.04 -0.01 0.05 -0.01 0.01 0.01 18 1 -0.19 0.06 -0.10 -0.40 0.09 -0.26 -0.03 -0.03 -0.01 19 1 0.19 0.06 0.10 -0.40 -0.09 -0.26 -0.03 0.03 -0.01 20 1 -0.01 -0.01 -0.07 -0.33 0.06 -0.32 0.05 0.03 0.04 21 1 0.01 -0.01 0.07 -0.33 -0.06 -0.32 0.05 -0.03 0.04 22 1 0.24 0.22 0.34 0.14 0.00 0.09 -0.22 0.04 -0.16 23 1 -0.24 0.22 -0.34 0.14 0.00 0.09 -0.22 -0.04 -0.16 22 23 24 A A A Frequencies -- 877.5816 891.9186 971.0733 Red. masses -- 1.5091 1.1532 1.4850 Frc consts -- 0.6848 0.5405 0.8251 IR Inten -- 1.2840 13.6447 1.0169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 2 6 0.00 0.04 0.02 0.00 -0.02 -0.01 0.06 -0.01 0.02 3 6 0.00 0.04 -0.02 0.00 0.02 -0.01 -0.06 -0.01 -0.02 4 6 0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 5 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 6 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 7 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 8 6 0.03 0.02 0.06 -0.02 0.01 0.00 -0.02 -0.02 -0.07 9 6 0.03 -0.08 0.01 0.01 0.02 0.01 0.01 0.05 0.01 10 6 -0.03 -0.08 -0.01 0.01 -0.02 0.01 -0.01 0.05 -0.01 11 6 -0.03 0.02 -0.06 -0.02 -0.01 0.00 0.02 -0.02 0.07 12 1 -0.14 0.03 0.19 0.06 -0.09 -0.02 0.11 0.00 -0.18 13 1 -0.03 0.03 -0.11 0.04 0.08 0.07 0.02 -0.02 0.05 14 1 0.14 0.03 -0.19 0.06 0.09 -0.02 -0.11 0.00 0.18 15 1 0.03 0.03 0.11 0.04 -0.08 0.07 -0.02 -0.02 -0.05 16 6 0.08 0.04 -0.02 0.05 -0.01 0.04 0.00 -0.03 0.09 17 6 -0.08 0.04 0.02 0.05 0.01 0.04 0.00 -0.03 -0.09 18 1 0.51 -0.18 0.28 0.24 -0.06 0.09 0.18 0.01 0.15 19 1 -0.51 -0.18 -0.28 0.24 0.06 0.09 -0.18 0.01 -0.15 20 1 0.05 0.01 0.15 -0.29 0.06 -0.28 0.25 -0.03 0.13 21 1 -0.05 0.01 -0.15 -0.29 -0.06 -0.28 -0.25 -0.03 -0.13 22 1 -0.02 0.07 -0.02 -0.38 0.09 -0.28 -0.41 0.16 -0.32 23 1 0.02 0.07 0.02 -0.38 -0.09 -0.28 0.41 0.16 0.32 25 26 27 A A A Frequencies -- 976.7547 984.8435 996.8576 Red. masses -- 1.3221 1.4604 2.0543 Frc consts -- 0.7432 0.8346 1.2028 IR Inten -- 0.0537 2.7333 0.1074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 0.01 2 6 0.01 0.00 0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 3 6 0.01 0.00 0.03 0.04 0.00 0.01 0.05 0.01 0.04 4 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 5 8 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 8 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.03 0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 9 6 0.07 0.04 0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 10 6 0.07 -0.04 0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 11 6 -0.03 -0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 12 1 0.03 -0.15 0.06 0.03 -0.01 -0.04 -0.08 -0.14 0.13 13 1 0.04 0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 14 1 0.03 0.15 0.06 -0.03 -0.01 0.04 0.08 -0.14 -0.13 15 1 0.04 -0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 16 6 -0.02 0.00 -0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 17 6 -0.02 0.00 -0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 18 1 -0.37 0.05 -0.28 -0.15 0.03 -0.07 0.34 0.05 0.28 19 1 -0.37 -0.05 -0.28 0.15 0.03 0.07 -0.34 0.05 -0.28 20 1 0.20 0.00 0.14 0.41 -0.04 0.39 -0.02 -0.11 -0.11 21 1 0.20 0.00 0.13 -0.41 -0.04 -0.39 0.02 -0.11 0.11 22 1 -0.26 0.17 -0.23 0.24 -0.13 0.22 0.29 -0.11 0.22 23 1 -0.26 -0.17 -0.23 -0.24 -0.13 -0.22 -0.29 -0.11 -0.22 28 29 30 A A A Frequencies -- 1059.1383 1063.8458 1068.9875 Red. masses -- 1.6383 2.0734 2.1181 Frc consts -- 1.0828 1.3826 1.4260 IR Inten -- 0.0557 1.9135 19.0321 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 -0.01 0.01 -0.03 -0.03 0.05 2 6 0.00 0.00 -0.04 0.01 -0.01 -0.04 0.08 -0.03 -0.08 3 6 0.00 0.00 0.04 0.01 0.01 -0.03 -0.08 -0.03 0.08 4 6 0.00 0.00 -0.02 0.00 0.01 0.01 0.03 -0.03 -0.05 5 8 0.00 0.03 0.00 -0.01 0.00 0.01 0.00 0.18 0.00 6 8 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 7 8 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 8 6 -0.13 0.00 0.02 -0.03 0.14 0.12 0.03 0.00 -0.02 9 6 0.06 0.03 0.03 -0.01 0.06 -0.07 -0.01 -0.02 0.00 10 6 -0.06 0.03 -0.03 -0.01 -0.06 -0.07 0.01 -0.02 0.00 11 6 0.13 0.00 -0.02 -0.03 -0.14 0.12 -0.03 0.00 0.02 12 1 0.21 -0.05 -0.24 -0.04 0.18 0.08 -0.03 0.03 0.02 13 1 -0.01 -0.11 0.45 -0.01 0.18 0.08 0.01 0.07 -0.14 14 1 -0.21 -0.04 0.24 -0.04 -0.18 0.08 0.03 0.03 -0.02 15 1 0.01 -0.11 -0.45 -0.01 -0.18 0.08 -0.01 0.07 0.14 16 6 0.02 0.00 -0.05 0.01 -0.02 -0.02 0.00 0.00 0.02 17 6 -0.02 0.00 0.05 0.01 0.02 -0.02 0.00 0.00 -0.02 18 1 0.17 -0.03 0.17 0.30 -0.08 -0.41 -0.06 0.00 -0.06 19 1 -0.17 -0.03 -0.17 0.30 0.08 -0.41 0.06 0.00 0.06 20 1 -0.13 -0.15 0.07 0.06 0.16 -0.09 0.08 0.08 -0.02 21 1 0.13 -0.15 -0.07 0.06 -0.16 -0.09 -0.08 0.08 0.02 22 1 0.22 0.03 0.04 0.12 -0.17 0.15 0.46 0.38 -0.23 23 1 -0.22 0.03 -0.04 0.12 0.17 0.15 -0.46 0.38 0.23 31 32 33 A A A Frequencies -- 1095.9797 1099.5838 1101.8308 Red. masses -- 1.1731 5.1443 1.6996 Frc consts -- 0.8302 3.6647 1.2157 IR Inten -- 3.2136 2.8590 9.3890 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 0.01 0.00 2 6 -0.05 0.03 0.03 0.23 -0.01 -0.20 -0.04 0.02 -0.01 3 6 -0.05 -0.03 0.03 0.23 0.01 -0.20 0.04 0.02 0.01 4 6 0.03 0.00 0.00 -0.01 0.07 0.04 0.00 0.01 0.00 5 8 -0.02 0.00 0.01 -0.23 0.00 0.17 0.00 -0.03 0.00 6 8 0.01 -0.03 -0.01 -0.06 0.13 0.04 0.00 0.01 0.00 7 8 0.01 0.03 -0.01 -0.06 -0.13 0.04 0.00 0.01 0.00 8 6 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.10 9 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 0.06 -0.08 0.08 10 6 -0.01 0.01 -0.02 0.01 -0.02 0.02 -0.06 -0.08 -0.08 11 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.02 0.01 0.10 12 1 0.01 0.11 -0.04 0.00 -0.10 0.04 0.12 0.17 -0.27 13 1 -0.02 -0.03 0.03 0.01 0.00 -0.01 0.07 0.26 -0.12 14 1 0.01 -0.11 -0.04 0.00 0.10 0.04 -0.12 0.17 0.27 15 1 -0.02 0.03 0.03 0.01 0.00 -0.01 -0.07 0.26 0.12 16 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 17 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 18 1 0.13 -0.01 -0.04 -0.15 0.00 0.09 0.15 -0.11 -0.02 19 1 0.13 0.01 -0.04 -0.15 0.00 0.09 -0.15 -0.11 0.02 20 1 -0.01 0.00 -0.01 0.01 -0.03 0.02 0.15 0.36 -0.20 21 1 -0.01 0.00 -0.01 0.01 0.03 0.02 -0.15 0.36 0.20 22 1 0.32 0.56 -0.22 0.36 0.22 -0.33 0.11 -0.09 0.14 23 1 0.32 -0.56 -0.22 0.36 -0.22 -0.33 -0.11 -0.09 -0.14 34 35 36 A A A Frequencies -- 1160.6124 1167.5008 1182.3511 Red. masses -- 1.1602 1.1565 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3469 3.2325 0.6745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 3 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 4 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 -0.05 0.00 0.02 0.08 0.00 0.02 -0.01 -0.02 0.05 9 6 0.03 0.03 0.01 0.01 0.00 0.01 -0.02 0.04 -0.04 10 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 -0.02 -0.04 -0.04 11 6 -0.05 0.00 0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 12 1 0.09 0.39 -0.29 0.01 0.51 -0.17 -0.05 -0.10 0.12 13 1 -0.09 -0.35 0.30 -0.07 -0.41 0.08 0.02 0.08 0.01 14 1 0.09 -0.38 -0.29 -0.02 0.51 0.17 -0.05 0.10 0.12 15 1 -0.09 0.35 0.30 0.07 -0.41 -0.08 0.02 -0.08 0.01 16 6 0.03 0.03 -0.03 0.00 -0.01 0.00 0.04 0.02 -0.03 17 6 0.03 -0.03 -0.03 0.00 -0.01 0.00 0.04 -0.02 -0.03 18 1 -0.12 -0.02 0.08 0.06 0.00 -0.12 -0.20 -0.05 0.38 19 1 -0.12 0.02 0.08 -0.06 0.00 0.12 -0.20 0.05 0.38 20 1 0.03 -0.01 -0.04 -0.01 -0.03 0.01 0.21 0.41 -0.22 21 1 0.03 0.01 -0.04 0.01 -0.03 -0.01 0.21 -0.41 -0.22 22 1 -0.09 -0.03 -0.01 0.02 0.00 0.01 0.08 0.03 0.02 23 1 -0.09 0.03 -0.01 -0.02 0.00 -0.01 0.08 -0.03 0.02 37 38 39 A A A Frequencies -- 1198.6953 1203.0856 1208.2570 Red. masses -- 1.4794 1.5014 2.0237 Frc consts -- 1.2525 1.2804 1.7407 IR Inten -- 92.3356 0.8589 162.4132 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 2 6 -0.01 0.02 0.02 0.02 0.01 0.00 -0.01 0.03 0.02 3 6 0.01 0.02 -0.02 0.02 -0.01 0.00 0.01 0.03 -0.02 4 6 -0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 5 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 6 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 7 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 8 6 -0.01 0.01 -0.01 0.00 -0.04 -0.03 0.01 -0.01 0.01 9 6 -0.01 0.01 0.02 0.03 -0.09 0.02 0.02 -0.01 -0.01 10 6 0.01 0.01 -0.02 0.03 0.09 0.02 -0.02 -0.01 0.01 11 6 0.01 0.01 0.01 0.00 0.04 -0.03 -0.01 -0.01 -0.01 12 1 0.01 0.04 -0.04 0.07 0.10 -0.15 0.01 0.02 -0.01 13 1 0.03 0.18 -0.06 -0.01 -0.06 -0.04 -0.04 -0.19 0.07 14 1 -0.01 0.04 0.04 0.07 -0.10 -0.15 -0.01 0.02 0.01 15 1 -0.03 0.18 0.06 -0.01 0.06 -0.04 0.04 -0.19 -0.07 16 6 0.00 -0.02 0.01 -0.07 -0.05 0.04 0.00 0.01 -0.01 17 6 0.00 -0.02 -0.01 -0.07 0.05 0.04 0.00 0.01 0.01 18 1 0.31 0.01 -0.47 0.11 0.10 -0.22 -0.25 -0.01 0.42 19 1 -0.31 0.01 0.47 0.11 -0.10 -0.22 0.25 -0.01 -0.42 20 1 -0.11 -0.27 0.09 0.21 0.55 -0.10 0.10 0.26 -0.09 21 1 0.11 -0.27 -0.09 0.21 -0.55 -0.10 -0.10 0.26 0.09 22 1 -0.11 -0.12 0.08 -0.07 -0.01 -0.03 -0.21 -0.21 0.11 23 1 0.11 -0.12 -0.08 -0.07 0.01 -0.03 0.21 -0.21 -0.11 40 41 42 A A A Frequencies -- 1242.7493 1303.9941 1335.8859 Red. masses -- 1.1072 2.6346 1.3208 Frc consts -- 1.0075 2.6394 1.3887 IR Inten -- 3.2012 0.0541 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 3 6 0.01 -0.01 0.00 -0.17 0.09 0.16 -0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 7 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 8 6 0.00 0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 9 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 -0.07 10 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.07 11 6 0.00 -0.05 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 12 1 0.07 0.36 -0.22 -0.02 0.03 0.00 -0.02 -0.22 0.12 13 1 0.06 0.40 -0.28 0.01 0.05 -0.02 -0.05 -0.23 0.16 14 1 0.07 -0.36 -0.22 0.02 0.03 0.00 0.02 -0.22 -0.12 15 1 0.06 -0.40 -0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 16 6 -0.02 0.01 0.02 0.00 0.01 0.00 0.03 -0.06 -0.02 17 6 -0.02 -0.01 0.02 0.00 0.01 0.00 -0.03 -0.06 0.02 18 1 -0.12 0.01 0.23 -0.03 0.00 0.00 0.20 0.02 -0.31 19 1 -0.12 -0.01 0.23 0.03 0.00 0.00 -0.20 0.02 0.31 20 1 -0.03 -0.04 0.04 -0.03 -0.07 0.02 0.18 0.39 -0.14 21 1 -0.03 0.04 0.04 0.03 -0.07 -0.02 -0.18 0.39 0.14 22 1 -0.05 0.00 -0.02 -0.21 -0.57 0.21 -0.02 -0.03 0.00 23 1 -0.05 0.00 -0.02 0.21 -0.57 -0.21 0.02 -0.03 0.00 43 44 45 A A A Frequencies -- 1391.5293 1401.5330 1409.3947 Red. masses -- 8.1495 1.1166 3.5016 Frc consts -- 9.2975 1.2923 4.0981 IR Inten -- 220.4108 5.3838 1.5332 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.02 0.01 0.01 -0.06 -0.03 0.03 0.29 -0.12 9 6 -0.01 0.00 0.01 0.00 0.02 -0.02 0.01 -0.09 0.04 10 6 -0.01 0.00 0.01 0.00 0.02 0.02 0.01 0.09 0.04 11 6 0.00 -0.02 0.01 -0.01 -0.06 0.03 0.03 -0.29 -0.12 12 1 0.10 -0.08 -0.05 -0.35 0.25 0.19 -0.07 -0.19 0.19 13 1 -0.06 -0.04 -0.13 0.23 0.24 0.39 -0.05 -0.27 0.27 14 1 0.10 0.08 -0.05 0.35 0.25 -0.19 -0.07 0.19 0.19 15 1 -0.06 0.04 -0.13 -0.23 0.24 -0.39 -0.05 0.27 0.27 16 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 0.01 17 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 0.01 18 1 -0.01 -0.01 0.02 0.00 0.02 0.01 -0.14 0.07 0.35 19 1 -0.01 0.01 0.02 0.00 0.02 -0.01 -0.14 -0.07 0.35 20 1 0.00 0.00 -0.02 0.03 0.06 -0.02 0.04 0.11 0.01 21 1 0.00 0.00 -0.02 -0.03 0.06 0.02 0.04 -0.11 0.01 22 1 -0.23 -0.25 0.20 0.00 0.01 0.00 -0.01 0.01 -0.02 23 1 -0.23 0.25 0.20 0.00 0.01 0.00 -0.01 -0.01 -0.02 46 47 48 A A A Frequencies -- 1415.1883 1442.3778 1470.7353 Red. masses -- 1.1212 2.2875 6.0531 Frc consts -- 1.3230 2.8040 7.7144 IR Inten -- 3.2340 2.8756 95.6616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 4 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 5 8 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 8 6 -0.01 0.04 0.05 -0.05 -0.10 0.17 0.00 0.01 0.06 9 6 0.00 0.01 0.00 0.02 0.08 -0.08 0.02 -0.06 -0.18 10 6 0.00 -0.01 0.00 -0.02 0.07 0.08 0.02 0.06 -0.18 11 6 -0.01 -0.04 0.05 0.05 -0.10 -0.17 0.00 -0.01 0.06 12 1 0.35 -0.25 -0.19 0.15 0.28 -0.23 -0.04 -0.19 0.17 13 1 -0.23 -0.24 -0.40 -0.02 0.33 -0.32 -0.02 -0.11 0.08 14 1 0.35 0.25 -0.19 -0.15 0.28 0.23 -0.04 0.19 0.17 15 1 -0.23 0.24 -0.40 0.02 0.33 0.32 -0.02 0.11 0.08 16 6 0.01 0.01 -0.01 0.03 -0.05 -0.02 -0.07 0.15 0.06 17 6 0.01 -0.01 -0.01 -0.03 -0.05 0.02 -0.07 -0.15 0.06 18 1 0.00 -0.01 0.01 0.05 0.07 -0.02 0.13 0.01 0.11 19 1 0.00 0.01 0.01 -0.05 0.07 0.02 0.13 -0.01 0.11 20 1 0.01 0.00 -0.01 0.11 0.23 -0.07 0.01 -0.06 0.06 21 1 0.01 0.00 -0.01 -0.11 0.23 0.07 0.01 0.06 0.06 22 1 0.02 0.01 -0.01 -0.02 0.00 -0.01 -0.37 0.07 0.07 23 1 0.02 -0.01 -0.01 0.02 0.00 0.01 -0.37 -0.07 0.07 49 50 51 A A A Frequencies -- 1544.1303 1665.6875 1691.7456 Red. masses -- 4.5784 9.5867 8.3908 Frc consts -- 6.4318 15.6714 14.1489 IR Inten -- 1.9050 14.3297 17.1331 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 2 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.00 -0.01 3 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.00 0.01 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 5 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 8 6 0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 -0.01 0.08 9 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 0.26 -0.13 -0.31 10 6 -0.17 -0.01 0.22 0.11 0.12 -0.16 -0.26 -0.13 0.31 11 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 -0.01 -0.08 12 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 13 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 14 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 15 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 16 6 0.09 0.23 -0.08 -0.14 0.44 0.12 -0.25 0.19 0.23 17 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 0.25 0.19 -0.23 18 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 19 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 20 1 0.26 0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 -0.03 21 1 0.26 -0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 22 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 23 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6483 2176.0244 2980.7471 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1407 35.9078 5.6899 IR Inten -- 632.3433 202.3399 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 2 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 3 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 4 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 5 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 6 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 7 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 12 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 0.18 0.38 13 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.40 -0.16 -0.14 14 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 0.18 -0.38 15 1 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.40 -0.16 0.14 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 19 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 23 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4214 3071.9445 3073.1824 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8139 5.8262 5.8520 IR Inten -- 17.1009 11.7123 4.7074 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.06 0.00 0.02 -0.02 0.02 0.03 -0.01 0.03 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.06 0.00 0.02 -0.02 -0.02 0.03 0.01 0.03 -0.03 12 1 -0.34 -0.19 -0.39 -0.30 -0.13 -0.30 -0.30 -0.14 -0.30 13 1 -0.38 0.16 0.14 0.50 -0.18 -0.14 0.49 -0.17 -0.13 14 1 -0.34 0.19 -0.39 -0.30 0.13 -0.29 0.31 -0.14 0.31 15 1 -0.38 -0.16 0.14 0.50 0.18 -0.13 -0.50 -0.18 0.13 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.1972 3166.3650 3186.6685 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6996 4.6715 32.5227 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 -0.01 0.00 10 6 -0.01 -0.06 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.03 -0.03 0.04 17 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.03 -0.03 -0.04 18 1 0.10 0.69 0.07 0.10 0.68 0.07 0.02 0.11 0.01 19 1 -0.10 0.68 -0.07 0.10 -0.68 0.07 -0.02 0.11 -0.01 20 1 0.06 -0.06 -0.07 0.08 -0.08 -0.10 -0.39 0.35 0.46 21 1 -0.06 -0.06 0.07 0.08 0.08 -0.10 0.39 0.35 -0.46 22 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 23 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8679 3224.5142 3230.6107 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2534 46.3213 82.8282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 3 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.14 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 19 1 -0.02 0.14 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 20 1 0.38 -0.35 -0.45 0.00 0.00 0.00 -0.01 0.01 0.01 21 1 0.38 0.35 -0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 22 1 -0.01 0.02 0.02 0.24 -0.41 -0.52 -0.23 0.41 0.52 23 1 -0.01 -0.02 0.02 -0.24 -0.41 0.52 -0.23 -0.41 0.52 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.208302048.836232672.02407 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00000 Z 0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03242 Rotational constants (GHZ): 1.22007 0.88086 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486505.7 (Joules/Mol) 116.27765 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.59 178.22 200.30 241.00 314.97 (Kelvin) 337.77 370.97 517.16 562.03 642.53 720.57 798.40 837.26 865.44 970.09 1004.40 1056.82 1110.09 1154.39 1179.47 1262.64 1283.27 1397.16 1405.33 1416.97 1434.25 1523.86 1530.63 1538.03 1576.87 1582.05 1585.29 1669.86 1679.77 1701.14 1724.65 1730.97 1738.41 1788.04 1876.15 1922.04 2002.10 2016.49 2027.80 2036.14 2075.26 2116.06 2221.66 2396.55 2434.04 3019.48 3130.81 4288.62 4321.25 4419.84 4421.62 4554.01 4555.69 4584.90 4599.57 4639.35 4648.12 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.242 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.395 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165098D-68 -68.782258 -158.377002 Total V=0 0.281675D+17 16.449748 37.876946 Vib (Bot) 0.173537D-82 -82.760608 -190.563343 Vib (Bot) 1 0.339191D+01 0.530445 1.221394 Vib (Bot) 2 0.164824D+01 0.217021 0.499709 Vib (Bot) 3 0.146089D+01 0.164618 0.379046 Vib (Bot) 4 0.120408D+01 0.080656 0.185717 Vib (Bot) 5 0.903959D+00 -0.043851 -0.100972 Vib (Bot) 6 0.837202D+00 -0.077170 -0.177690 Vib (Bot) 7 0.754104D+00 -0.122569 -0.282225 Vib (Bot) 8 0.510117D+00 -0.292330 -0.673115 Vib (Bot) 9 0.459389D+00 -0.337820 -0.777858 Vib (Bot) 10 0.385060D+00 -0.414471 -0.954355 Vib (Bot) 11 0.327925D+00 -0.484225 -1.114970 Vib (Bot) 12 0.281466D+00 -0.550574 -1.267744 Vib (Bot) 13 0.261351D+00 -0.582776 -1.341890 Vib (Bot) 14 0.247854D+00 -0.605804 -1.394916 Vib (V=0) 0.296072D+03 2.471398 5.690604 Vib (V=0) 1 0.392857D+01 0.594234 1.368275 Vib (V=0) 2 0.222241D+01 0.346824 0.798593 Vib (V=0) 3 0.204409D+01 0.310499 0.714951 Vib (V=0) 4 0.180377D+01 0.256181 0.589878 Vib (V=0) 5 0.153303D+01 0.185549 0.427243 Vib (V=0) 6 0.147514D+01 0.168835 0.388756 Vib (V=0) 7 0.140481D+01 0.147616 0.339899 Vib (V=0) 8 0.121430D+01 0.084325 0.194165 Vib (V=0) 9 0.117900D+01 0.071513 0.164665 Vib (V=0) 10 0.113109D+01 0.053496 0.123180 Vib (V=0) 11 0.109794D+01 0.040579 0.093438 Vib (V=0) 12 0.107378D+01 0.030915 0.071185 Vib (V=0) 13 0.106418D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024510 0.056438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101867D+07 6.008035 13.834012 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004653 0.000000193 -0.000000336 2 6 -0.000000069 0.000002357 -0.000005192 3 6 -0.000010425 -0.000010919 0.000012766 4 6 0.000002358 0.000002591 -0.000004011 5 8 0.000002788 -0.000003711 0.000001488 6 8 -0.000000166 0.000000021 -0.000000719 7 8 0.000000595 0.000000143 -0.000000108 8 6 0.000007221 0.000000064 -0.000010112 9 6 0.000003377 0.000001667 0.000005942 10 6 -0.000003968 0.000001888 -0.000004209 11 6 0.000012378 -0.000000965 0.000006248 12 1 0.000000189 0.000000616 0.000000348 13 1 -0.000001173 -0.000001181 -0.000000178 14 1 -0.000002275 0.000001955 0.000000596 15 1 -0.000001144 -0.000000338 -0.000000136 16 6 -0.000004977 0.000000097 -0.000007279 17 6 -0.000004886 -0.000000379 0.000006355 18 1 0.000002069 0.000002161 0.000000653 19 1 0.000000435 0.000000812 -0.000000056 20 1 0.000001385 0.000001278 0.000001323 21 1 0.000001711 0.000002336 0.000000331 22 1 -0.000000895 -0.000002216 -0.000004148 23 1 0.000000126 0.000001532 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012766 RMS 0.000004061 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007804 RMS 0.000001803 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06893 0.00192 0.00419 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06518 0.07151 0.07720 0.07986 0.08413 Eigenvalues --- 0.09240 0.11053 0.11084 0.11591 0.12007 Eigenvalues --- 0.13307 0.14381 0.16820 0.17316 0.25814 Eigenvalues --- 0.30816 0.31428 0.31613 0.32105 0.33624 Eigenvalues --- 0.34301 0.35234 0.35279 0.35700 0.36326 Eigenvalues --- 0.37293 0.38078 0.38878 0.39481 0.40226 Eigenvalues --- 0.40624 0.43480 0.50258 0.53253 0.60943 Eigenvalues --- 0.67505 1.17544 1.18484 Eigenvectors required to have negative eigenvalues: R5 R8 R4 D15 D11 1 -0.56841 -0.56830 0.14907 -0.13627 0.13626 R19 R16 R23 D79 D64 1 0.13100 0.13099 -0.12990 -0.11395 0.11394 Angle between quadratic step and forces= 69.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81228 0.00000 0.00000 -0.00001 -0.00001 2.81227 R2 2.66382 0.00000 0.00000 0.00000 0.00000 2.66382 R3 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R4 2.66472 0.00001 0.00000 0.00001 0.00001 2.66472 R5 4.10134 -0.00001 0.00000 0.00012 0.00012 4.10145 R6 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R7 2.81227 0.00000 0.00000 0.00001 0.00001 2.81227 R8 4.10155 -0.00001 0.00000 -0.00010 -0.00010 4.10145 R9 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R10 2.66383 0.00000 0.00000 -0.00001 -0.00001 2.66382 R11 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R12 2.81525 0.00000 0.00000 0.00000 0.00000 2.81524 R13 2.87633 -0.00001 0.00000 -0.00002 -0.00002 2.87632 R14 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R15 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R16 2.63500 0.00000 0.00000 -0.00001 -0.00001 2.63499 R17 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R18 2.81527 -0.00001 0.00000 -0.00002 -0.00002 2.81524 R19 2.63500 0.00000 0.00000 -0.00001 -0.00001 2.63499 R20 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R21 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R22 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R23 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R24 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R25 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 A1 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90330 A2 2.35357 0.00000 0.00000 0.00000 0.00000 2.35357 A3 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A4 1.86725 0.00000 0.00000 0.00001 0.00001 1.86726 A5 1.73817 0.00000 0.00000 -0.00002 -0.00002 1.73816 A6 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A7 1.87518 0.00000 0.00000 -0.00002 -0.00002 1.87516 A8 2.19873 0.00000 0.00000 0.00005 0.00005 2.19878 A9 1.56431 0.00000 0.00000 -0.00008 -0.00008 1.56423 A10 1.86728 0.00000 0.00000 -0.00002 -0.00002 1.86726 A11 1.87513 0.00000 0.00000 0.00004 0.00004 1.87516 A12 2.19879 0.00000 0.00000 -0.00001 -0.00001 2.19878 A13 1.73811 0.00000 0.00000 0.00005 0.00005 1.73816 A14 2.10158 0.00000 0.00000 -0.00002 -0.00002 2.10155 A15 1.56422 0.00000 0.00000 0.00001 0.00001 1.56423 A16 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A17 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A18 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A19 1.88351 0.00000 0.00000 0.00000 0.00000 1.88351 A20 1.98123 0.00000 0.00000 0.00002 0.00002 1.98125 A21 1.87301 0.00000 0.00000 -0.00001 -0.00001 1.87300 A22 1.92415 0.00000 0.00000 0.00001 0.00001 1.92416 A23 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A24 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A25 1.85505 0.00000 0.00000 -0.00002 -0.00002 1.85503 A26 1.74186 0.00000 0.00000 -0.00002 -0.00002 1.74184 A27 1.61851 0.00000 0.00000 0.00001 0.00001 1.61852 A28 1.70264 0.00000 0.00000 0.00000 0.00000 1.70263 A29 2.08910 0.00000 0.00000 -0.00003 -0.00003 2.08907 A30 2.02207 0.00000 0.00000 0.00002 0.00002 2.02209 A31 2.10279 0.00000 0.00000 0.00002 0.00002 2.10281 A32 1.74190 0.00000 0.00000 -0.00007 -0.00007 1.74184 A33 1.61855 0.00000 0.00000 -0.00003 -0.00003 1.61852 A34 1.70267 0.00000 0.00000 -0.00004 -0.00004 1.70263 A35 2.08907 0.00000 0.00000 0.00000 0.00000 2.08907 A36 2.02206 0.00000 0.00000 0.00003 0.00003 2.02209 A37 2.10280 0.00000 0.00000 0.00002 0.00002 2.10281 A38 1.98124 0.00000 0.00000 0.00002 0.00002 1.98125 A39 1.90515 0.00000 0.00000 -0.00001 -0.00001 1.90514 A40 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A41 1.87297 0.00000 0.00000 0.00003 0.00003 1.87300 A42 1.92415 0.00000 0.00000 0.00001 0.00001 1.92416 A43 1.85507 0.00000 0.00000 -0.00004 -0.00004 1.85503 A44 2.06150 0.00000 0.00000 0.00002 0.00002 2.06152 A45 2.10781 0.00000 0.00000 -0.00001 -0.00001 2.10780 A46 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10129 A47 2.06150 0.00000 0.00000 0.00002 0.00002 2.06152 A48 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A49 2.10132 0.00000 0.00000 -0.00003 -0.00003 2.10129 D1 -0.00996 0.00000 0.00000 0.00004 0.00004 -0.00992 D2 1.93923 0.00000 0.00000 0.00001 0.00001 1.93924 D3 -2.68149 0.00000 0.00000 -0.00009 -0.00009 -2.68159 D4 3.12873 0.00000 0.00000 0.00001 0.00001 3.12875 D5 -1.20526 0.00000 0.00000 -0.00001 -0.00001 -1.20527 D6 0.45720 0.00000 0.00000 -0.00012 -0.00012 0.45709 D7 0.01614 0.00000 0.00000 -0.00001 -0.00001 0.01613 D8 -3.12316 0.00000 0.00000 0.00001 0.00001 -3.12316 D9 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D10 1.85304 0.00000 0.00000 0.00002 0.00002 1.85306 D11 -2.63803 0.00000 0.00000 0.00005 0.00005 -2.63797 D12 -1.85303 0.00000 0.00000 -0.00003 -0.00003 -1.85306 D13 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D14 1.79208 0.00000 0.00000 0.00008 0.00008 1.79216 D15 2.63790 0.00000 0.00000 0.00007 0.00007 2.63797 D16 -1.79229 0.00000 0.00000 0.00014 0.00014 -1.79216 D17 -0.00018 0.00000 0.00000 0.00018 0.00018 0.00000 D18 -0.87131 0.00000 0.00000 -0.00003 -0.00003 -0.87134 D19 -2.97909 0.00000 0.00000 -0.00001 -0.00001 -2.97911 D20 1.18806 0.00000 0.00000 -0.00002 -0.00002 1.18804 D21 1.07165 0.00000 0.00000 -0.00003 -0.00003 1.07162 D22 -1.03614 0.00000 0.00000 -0.00001 -0.00001 -1.03615 D23 3.13101 0.00000 0.00000 -0.00002 -0.00002 3.13099 D24 -2.97993 0.00000 0.00000 -0.00001 -0.00001 -2.97995 D25 1.19546 0.00000 0.00000 0.00000 0.00000 1.19547 D26 -0.92057 0.00000 0.00000 0.00000 0.00000 -0.92058 D27 0.00988 0.00000 0.00000 0.00004 0.00004 0.00992 D28 -3.12879 0.00000 0.00000 0.00004 0.00004 -3.12875 D29 -1.93923 0.00000 0.00000 -0.00001 -0.00001 -1.93924 D30 1.20528 0.00000 0.00000 -0.00001 -0.00001 1.20527 D31 2.68163 0.00000 0.00000 -0.00004 -0.00004 2.68159 D32 -0.45704 0.00000 0.00000 -0.00004 -0.00004 -0.45709 D33 -1.07160 0.00000 0.00000 -0.00002 -0.00002 -1.07162 D34 1.03621 0.00000 0.00000 -0.00005 -0.00005 1.03615 D35 -3.13096 0.00000 0.00000 -0.00003 -0.00003 -3.13099 D36 0.87134 0.00000 0.00000 0.00000 0.00000 0.87134 D37 2.97914 0.00000 0.00000 -0.00004 -0.00004 2.97911 D38 -1.18802 0.00000 0.00000 -0.00001 -0.00001 -1.18804 D39 2.97997 0.00000 0.00000 -0.00002 -0.00002 2.97995 D40 -1.19541 0.00000 0.00000 -0.00006 -0.00006 -1.19547 D41 0.92061 0.00000 0.00000 -0.00003 -0.00003 0.92058 D42 -0.01611 0.00000 0.00000 -0.00002 -0.00002 -0.01613 D43 3.12318 0.00000 0.00000 -0.00002 -0.00002 3.12316 D44 1.15183 0.00000 0.00000 -0.00003 -0.00003 1.15180 D45 -0.57382 0.00000 0.00000 -0.00002 -0.00002 -0.57385 D46 2.95673 0.00000 0.00000 -0.00004 -0.00004 2.95669 D47 -3.02476 0.00000 0.00000 -0.00003 -0.00003 -3.02479 D48 1.53276 0.00000 0.00000 -0.00002 -0.00002 1.53274 D49 -1.21987 0.00000 0.00000 -0.00004 -0.00004 -1.21990 D50 -1.01160 0.00000 0.00000 -0.00005 -0.00005 -1.01165 D51 -2.73725 0.00000 0.00000 -0.00004 -0.00004 -2.73730 D52 0.79330 0.00000 0.00000 -0.00006 -0.00006 0.79324 D53 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D54 2.08825 0.00000 0.00000 0.00013 0.00013 2.08838 D55 -2.16561 0.00000 0.00000 0.00007 0.00007 -2.16554 D56 -2.08847 0.00000 0.00000 0.00009 0.00009 -2.08838 D57 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D58 2.02920 0.00000 0.00000 0.00007 0.00007 2.02927 D59 2.16542 0.00000 0.00000 0.00012 0.00012 2.16554 D60 -2.02942 0.00000 0.00000 0.00015 0.00015 -2.02927 D61 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D62 -1.19641 0.00000 0.00000 -0.00001 -0.00001 -1.19642 D63 1.77612 0.00000 0.00000 -0.00008 -0.00008 1.77605 D64 0.59971 0.00000 0.00000 -0.00003 -0.00003 0.59968 D65 -2.71094 0.00000 0.00000 -0.00010 -0.00010 -2.71104 D66 -2.94902 0.00000 0.00000 -0.00002 -0.00002 -2.94904 D67 0.02350 0.00000 0.00000 -0.00008 -0.00008 0.02342 D68 -1.15176 0.00000 0.00000 -0.00004 -0.00004 -1.15180 D69 3.02485 0.00000 0.00000 -0.00006 -0.00006 3.02479 D70 1.01167 0.00000 0.00000 -0.00003 -0.00003 1.01165 D71 0.57396 0.00000 0.00000 -0.00012 -0.00012 0.57385 D72 -1.53261 0.00000 0.00000 -0.00013 -0.00013 -1.53274 D73 2.73739 0.00000 0.00000 -0.00010 -0.00010 2.73730 D74 -2.95671 0.00000 0.00000 0.00002 0.00002 -2.95669 D75 1.21990 0.00000 0.00000 0.00001 0.00001 1.21990 D76 -0.79328 0.00000 0.00000 0.00004 0.00004 -0.79324 D77 1.19645 0.00000 0.00000 -0.00003 -0.00003 1.19642 D78 -1.77607 0.00000 0.00000 0.00003 0.00003 -1.77605 D79 -0.59974 0.00000 0.00000 0.00006 0.00006 -0.59968 D80 2.71092 0.00000 0.00000 0.00012 0.00012 2.71104 D81 2.94913 0.00000 0.00000 -0.00009 -0.00009 2.94904 D82 -0.02339 0.00000 0.00000 -0.00003 -0.00003 -0.02342 D83 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D84 2.97317 0.00000 0.00000 -0.00005 -0.00005 2.97312 D85 -2.97319 0.00000 0.00000 0.00007 0.00007 -2.97312 D86 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000224 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-2.499534D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4882 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4096 -DE/DX = 0.0 ! ! R3 R(1,7) 1.2205 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4101 -DE/DX = 0.0 ! ! R5 R(2,10) 2.1703 -DE/DX = 0.0 ! ! R6 R(2,22) 1.0926 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4882 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1704 -DE/DX = 0.0 ! ! R9 R(3,23) 1.0926 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4096 -DE/DX = 0.0 ! ! R11 R(4,6) 1.2205 -DE/DX = 0.0 ! ! R12 R(8,9) 1.4898 -DE/DX = 0.0 ! ! R13 R(8,11) 1.5221 -DE/DX = 0.0 ! ! R14 R(8,12) 1.1262 -DE/DX = 0.0 ! ! R15 R(8,13) 1.124 -DE/DX = 0.0 ! ! R16 R(9,16) 1.3944 -DE/DX = 0.0 ! ! R17 R(9,19) 1.1022 -DE/DX = 0.0 ! ! R18 R(10,11) 1.4898 -DE/DX = 0.0 ! ! R19 R(10,17) 1.3944 -DE/DX = 0.0 ! ! R20 R(10,18) 1.1023 -DE/DX = 0.0 ! ! R21 R(11,14) 1.1262 -DE/DX = 0.0 ! ! R22 R(11,15) 1.124 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3968 -DE/DX = 0.0 ! ! R24 R(16,21) 1.0995 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0512 -DE/DX = 0.0 ! ! A2 A(2,1,7) 134.8496 -DE/DX = 0.0 ! ! A3 A(5,1,7) 116.099 -DE/DX = 0.0 ! ! A4 A(1,2,3) 106.9856 -DE/DX = 0.0 ! ! A5 A(1,2,10) 99.5901 -DE/DX = 0.0 ! ! A6 A(1,2,22) 120.4102 -DE/DX = 0.0 ! ! A7 A(3,2,10) 107.4401 -DE/DX = 0.0 ! ! A8 A(3,2,22) 125.9778 -DE/DX = 0.0 ! ! A9 A(10,2,22) 89.6282 -DE/DX = 0.0 ! ! A10 A(2,3,4) 106.9871 -DE/DX = 0.0 ! ! A11 A(2,3,9) 107.4368 -DE/DX = 0.0 ! ! A12 A(2,3,23) 125.9811 -DE/DX = 0.0 ! ! A13 A(4,3,9) 99.5863 -DE/DX = 0.0 ! ! A14 A(4,3,23) 120.4116 -DE/DX = 0.0 ! ! A15 A(9,3,23) 89.6232 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.0505 -DE/DX = 0.0 ! ! A17 A(3,4,6) 134.8501 -DE/DX = 0.0 ! ! A18 A(5,4,6) 116.0993 -DE/DX = 0.0 ! ! A19 A(1,5,4) 107.917 -DE/DX = 0.0 ! ! A20 A(9,8,11) 113.5161 -DE/DX = 0.0 ! ! A21 A(9,8,12) 107.3154 -DE/DX = 0.0 ! ! A22 A(9,8,13) 110.2456 -DE/DX = 0.0 ! ! A23 A(11,8,12) 109.1565 -DE/DX = 0.0 ! ! A24 A(11,8,13) 110.0256 -DE/DX = 0.0 ! ! A25 A(12,8,13) 106.2865 -DE/DX = 0.0 ! ! A26 A(3,9,8) 99.801 -DE/DX = 0.0 ! ! A27 A(3,9,16) 92.7338 -DE/DX = 0.0 ! ! A28 A(3,9,19) 97.554 -DE/DX = 0.0 ! ! A29 A(8,9,16) 119.6967 -DE/DX = 0.0 ! ! A30 A(8,9,19) 115.8563 -DE/DX = 0.0 ! ! A31 A(16,9,19) 120.4811 -DE/DX = 0.0 ! ! A32 A(2,10,11) 99.8037 -DE/DX = 0.0 ! ! A33 A(2,10,17) 92.7361 -DE/DX = 0.0 ! ! A34 A(2,10,18) 97.5558 -DE/DX = 0.0 ! ! A35 A(11,10,17) 119.6948 -DE/DX = 0.0 ! ! A36 A(11,10,18) 115.8553 -DE/DX = 0.0 ! ! A37 A(17,10,18) 120.4813 -DE/DX = 0.0 ! ! A38 A(8,11,10) 113.5165 -DE/DX = 0.0 ! ! A39 A(8,11,14) 109.1571 -DE/DX = 0.0 ! ! A40 A(8,11,15) 110.0255 -DE/DX = 0.0 ! ! A41 A(10,11,14) 107.3133 -DE/DX = 0.0 ! ! A42 A(10,11,15) 110.2455 -DE/DX = 0.0 ! ! A43 A(14,11,15) 106.2879 -DE/DX = 0.0 ! ! A44 A(9,16,17) 118.1154 -DE/DX = 0.0 ! ! A45 A(9,16,21) 120.7685 -DE/DX = 0.0 ! ! A46 A(17,16,21) 120.3956 -DE/DX = 0.0 ! ! A47 A(10,17,16) 118.1151 -DE/DX = 0.0 ! ! A48 A(10,17,20) 120.7679 -DE/DX = 0.0 ! ! A49 A(16,17,20) 120.3966 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.5707 -DE/DX = 0.0 ! ! D2 D(5,1,2,10) 111.1098 -DE/DX = 0.0 ! ! D3 D(5,1,2,22) -153.6381 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 179.2632 -DE/DX = 0.0 ! ! D5 D(7,1,2,10) -69.0563 -DE/DX = 0.0 ! ! D6 D(7,1,2,22) 26.1958 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 0.9247 -DE/DX = 0.0 ! ! D8 D(7,1,5,4) -178.9441 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0027 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 106.1714 -DE/DX = 0.0 ! ! D11 D(1,2,3,23) -151.1478 -DE/DX = 0.0 ! ! D12 D(10,2,3,4) -106.1709 -DE/DX = 0.0 ! ! D13 D(10,2,3,9) -0.0023 -DE/DX = 0.0 ! ! D14 D(10,2,3,23) 102.6786 -DE/DX = 0.0 ! ! D15 D(22,2,3,4) 151.1404 -DE/DX = 0.0 ! ! D16 D(22,2,3,9) -102.6909 -DE/DX = 0.0 ! ! D17 D(22,2,3,23) -0.01 -DE/DX = 0.0 ! ! D18 D(1,2,10,11) -49.9221 -DE/DX = 0.0 ! ! D19 D(1,2,10,17) -170.6894 -DE/DX = 0.0 ! ! D20 D(1,2,10,18) 68.0706 -DE/DX = 0.0 ! ! D21 D(3,2,10,11) 61.4009 -DE/DX = 0.0 ! ! D22 D(3,2,10,17) -59.3664 -DE/DX = 0.0 ! ! D23 D(3,2,10,18) 179.3937 -DE/DX = 0.0 ! ! D24 D(22,2,10,11) -170.7377 -DE/DX = 0.0 ! ! D25 D(22,2,10,17) 68.495 -DE/DX = 0.0 ! ! D26 D(22,2,10,18) -52.7449 -DE/DX = 0.0 ! ! D27 D(2,3,4,5) 0.566 -DE/DX = 0.0 ! ! D28 D(2,3,4,6) -179.2666 -DE/DX = 0.0 ! ! D29 D(9,3,4,5) -111.1098 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) 69.0576 -DE/DX = 0.0 ! ! D31 D(23,3,4,5) 153.6461 -DE/DX = 0.0 ! ! D32 D(23,3,4,6) -26.1865 -DE/DX = 0.0 ! ! D33 D(2,3,9,8) -61.3981 -DE/DX = 0.0 ! ! D34 D(2,3,9,16) 59.3702 -DE/DX = 0.0 ! ! D35 D(2,3,9,19) -179.3907 -DE/DX = 0.0 ! ! D36 D(4,3,9,8) 49.924 -DE/DX = 0.0 ! ! D37 D(4,3,9,16) 170.6923 -DE/DX = 0.0 ! ! D38 D(4,3,9,19) -68.0685 -DE/DX = 0.0 ! ! D39 D(23,3,9,8) 170.7397 -DE/DX = 0.0 ! ! D40 D(23,3,9,16) -68.492 -DE/DX = 0.0 ! ! D41 D(23,3,9,19) 52.7471 -DE/DX = 0.0 ! ! D42 D(3,4,5,1) -0.923 -DE/DX = 0.0 ! ! D43 D(6,4,5,1) 178.9449 -DE/DX = 0.0 ! ! D44 D(11,8,9,3) 65.9951 -DE/DX = 0.0 ! ! D45 D(11,8,9,16) -32.8777 -DE/DX = 0.0 ! ! D46 D(11,8,9,19) 169.408 -DE/DX = 0.0 ! ! D47 D(12,8,9,3) -173.3063 -DE/DX = 0.0 ! ! D48 D(12,8,9,16) 87.8209 -DE/DX = 0.0 ! ! D49 D(12,8,9,19) -69.8933 -DE/DX = 0.0 ! ! D50 D(13,8,9,3) -57.9602 -DE/DX = 0.0 ! ! D51 D(13,8,9,16) -156.833 -DE/DX = 0.0 ! ! D52 D(13,8,9,19) 45.4528 -DE/DX = 0.0 ! ! D53 D(9,8,11,10) -0.0054 -DE/DX = 0.0 ! ! D54 D(9,8,11,14) 119.648 -DE/DX = 0.0 ! ! D55 D(9,8,11,15) -124.0803 -DE/DX = 0.0 ! ! D56 D(12,8,11,10) -119.6607 -DE/DX = 0.0 ! ! D57 D(12,8,11,14) -0.0074 -DE/DX = 0.0 ! ! D58 D(12,8,11,15) 116.2644 -DE/DX = 0.0 ! ! D59 D(13,8,11,10) 124.0694 -DE/DX = 0.0 ! ! D60 D(13,8,11,14) -116.2772 -DE/DX = 0.0 ! ! D61 D(13,8,11,15) -0.0055 -DE/DX = 0.0 ! ! D62 D(3,9,16,17) -68.549 -DE/DX = 0.0 ! ! D63 D(3,9,16,21) 101.7644 -DE/DX = 0.0 ! ! D64 D(8,9,16,17) 34.361 -DE/DX = 0.0 ! ! D65 D(8,9,16,21) -155.3256 -DE/DX = 0.0 ! ! D66 D(19,9,16,17) -168.9666 -DE/DX = 0.0 ! ! D67 D(19,9,16,21) 1.3467 -DE/DX = 0.0 ! ! D68 D(2,10,11,8) -65.9908 -DE/DX = 0.0 ! ! D69 D(2,10,11,14) 173.3111 -DE/DX = 0.0 ! ! D70 D(2,10,11,15) 57.9646 -DE/DX = 0.0 ! ! D71 D(17,10,11,8) 32.8858 -DE/DX = 0.0 ! ! D72 D(17,10,11,14) -87.8124 -DE/DX = 0.0 ! ! D73 D(17,10,11,15) 156.8411 -DE/DX = 0.0 ! ! D74 D(18,10,11,8) -169.407 -DE/DX = 0.0 ! ! D75 D(18,10,11,14) 69.8949 -DE/DX = 0.0 ! ! D76 D(18,10,11,15) -45.4516 -DE/DX = 0.0 ! ! D77 D(2,10,17,16) 68.5515 -DE/DX = 0.0 ! ! D78 D(2,10,17,20) -101.7614 -DE/DX = 0.0 ! ! D79 D(11,10,17,16) -34.3626 -DE/DX = 0.0 ! ! D80 D(11,10,17,20) 155.3245 -DE/DX = 0.0 ! ! D81 D(18,10,17,16) 168.9727 -DE/DX = 0.0 ! ! D82 D(18,10,17,20) -1.3402 -DE/DX = 0.0 ! ! D83 D(9,16,17,10) -0.0005 -DE/DX = 0.0 ! ! D84 D(9,16,17,20) 170.3498 -DE/DX = 0.0 ! ! D85 D(21,16,17,10) -170.3514 -DE/DX = 0.0 ! ! D86 D(21,16,17,20) -0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-114|Freq|RAM1|ZDO|C10H10O3|YW10612|24-Feb-2 016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq|| Title Card Required||0,1|C,0.0818898139,1.2636780672,-1.1412398958|C,0 .9940151179,0.1670599398,-0.7167687572|C,0.99864162,0.1576780276,0.693 2998296|C,0.089328431,1.2484535254,1.1383367239|O,-0.4551903387,1.8848 65064,0.0045097743|O,-0.2636488838,1.6867098364,2.2214084533|O,-0.2781 192572,1.716356198,-2.2160336354|C,-1.4817901313,-1.2118218512,0.74822 31249|C,-0.1585506531,-1.5623853129,1.3360522956|C,-0.1672956703,-1.54 42743952,-1.3748301217|C,-1.4867210951,-1.2017221133,-0.7738255604|H,- 2.2243082377,-1.9749049196,1.1151262554|H,-1.830875835,-0.2181486691,1 .1408676296|H,-2.231532769,-1.9599935888,-1.1460149977|H,-1.8383949261 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THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 24 14:25:40 2016.