Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2864. 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 26-Jan-2016 ****************************************** %chk=H:\Transition structures experiment\TDAC(iii)-exo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=2,75=-5,140=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=1,75=-5,135=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 -1.9256 -1.1024 -1.18906 O -2.66084 0.04041 -0.8588 C -1.9261 1.1837 -1.18886 O -2.46517 2.24914 -0.93931 O -2.46394 -2.1682 -0.93932 C -0.60224 -0.73371 -1.81825 H -0.57082 -1.14025 -2.86236 C -0.60248 0.81569 -1.81794 H -0.57156 1.22245 -2.86211 C 1.12279 1.28955 -0.03281 H 1.15047 2.40729 -0.04651 C 1.12323 -1.28923 -0.03332 H 1.15111 -2.40698 -0.04787 C 1.02774 0.76233 1.40597 H 0.09146 1.15321 1.88226 H 1.89545 1.15144 1.99585 C 1.02808 -0.76274 1.40561 H 0.09205 -1.15414 1.88214 H 1.89598 -1.15178 1.99535 C 2.34309 -0.67149 -0.66062 C 2.34285 0.67256 -0.66017 H 3.13345 1.31678 -1.05383 H 3.13384 -1.31535 -1.05438 Add virtual bond connecting atoms C10 and C8 Dist= 4.78D+00. Add virtual bond connecting atoms C12 and C6 Dist= 4.81D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3985 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.2199 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.511 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3985 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.2198 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.511 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.1209 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.5494 calculate D2E/DX2 analytically ! ! R9 R(6,12) 2.544 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.121 calculate D2E/DX2 analytically ! ! R11 R(8,10) 2.5274 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.1182 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.5353 calculate D2E/DX2 analytically ! ! R14 R(10,21) 1.5043 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1182 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.5352 calculate D2E/DX2 analytically ! ! R17 R(12,20) 1.5044 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.1208 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.1191 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.5251 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.1209 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.1191 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.344 calculate D2E/DX2 analytically ! ! R24 R(20,23) 1.0931 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.0932 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 115.6974 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 111.0641 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 133.2301 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 109.6397 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 115.6941 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 111.0613 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 133.236 calculate D2E/DX2 analytically ! ! A8 A(1,6,7) 108.9008 calculate D2E/DX2 analytically ! ! A9 A(1,6,8) 104.1096 calculate D2E/DX2 analytically ! ! A10 A(1,6,12) 104.3936 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 111.2774 calculate D2E/DX2 analytically ! ! A12 A(7,6,12) 123.7352 calculate D2E/DX2 analytically ! ! A13 A(8,6,12) 102.6108 calculate D2E/DX2 analytically ! ! A14 A(3,8,6) 104.1094 calculate D2E/DX2 analytically ! ! A15 A(3,8,9) 108.8789 calculate D2E/DX2 analytically ! ! A16 A(3,8,10) 104.9661 calculate D2E/DX2 analytically ! ! A17 A(6,8,9) 111.2634 calculate D2E/DX2 analytically ! ! A18 A(6,8,10) 100.8086 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 124.822 calculate D2E/DX2 analytically ! ! A20 A(8,10,11) 101.2834 calculate D2E/DX2 analytically ! ! A21 A(8,10,14) 123.7292 calculate D2E/DX2 analytically ! ! A22 A(8,10,21) 100.4971 calculate D2E/DX2 analytically ! ! A23 A(11,10,14) 110.8724 calculate D2E/DX2 analytically ! ! A24 A(11,10,21) 112.6324 calculate D2E/DX2 analytically ! ! A25 A(14,10,21) 107.4697 calculate D2E/DX2 analytically ! ! A26 A(6,12,13) 103.0655 calculate D2E/DX2 analytically ! ! A27 A(6,12,17) 122.7325 calculate D2E/DX2 analytically ! ! A28 A(6,12,20) 99.6564 calculate D2E/DX2 analytically ! ! A29 A(13,12,17) 110.889 calculate D2E/DX2 analytically ! ! A30 A(13,12,20) 112.6325 calculate D2E/DX2 analytically ! ! A31 A(17,12,20) 107.474 calculate D2E/DX2 analytically ! ! A32 A(10,14,15) 109.28 calculate D2E/DX2 analytically ! ! A33 A(10,14,16) 109.0611 calculate D2E/DX2 analytically ! ! A34 A(10,14,17) 110.0698 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 107.6054 calculate D2E/DX2 analytically ! ! A36 A(15,14,17) 110.4284 calculate D2E/DX2 analytically ! ! A37 A(16,14,17) 110.3451 calculate D2E/DX2 analytically ! ! A38 A(12,17,14) 110.0714 calculate D2E/DX2 analytically ! ! A39 A(12,17,18) 109.2984 calculate D2E/DX2 analytically ! ! A40 A(12,17,19) 109.0657 calculate D2E/DX2 analytically ! ! A41 A(14,17,18) 110.4195 calculate D2E/DX2 analytically ! ! A42 A(14,17,19) 110.3455 calculate D2E/DX2 analytically ! ! A43 A(18,17,19) 107.5892 calculate D2E/DX2 analytically ! ! A44 A(12,20,21) 114.2269 calculate D2E/DX2 analytically ! ! A45 A(12,20,23) 119.6644 calculate D2E/DX2 analytically ! ! A46 A(21,20,23) 126.1045 calculate D2E/DX2 analytically ! ! A47 A(10,21,20) 114.2325 calculate D2E/DX2 analytically ! ! A48 A(10,21,22) 119.6726 calculate D2E/DX2 analytically ! ! A49 A(20,21,22) 126.0909 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 179.6242 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,3) -1.2876 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,7) -118.0147 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,8) 0.7727 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,12) 108.0457 calculate D2E/DX2 analytically ! ! D6 D(5,1,6,7) 60.8577 calculate D2E/DX2 analytically ! ! D7 D(5,1,6,8) 179.6451 calculate D2E/DX2 analytically ! ! D8 D(5,1,6,12) -73.082 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -179.6478 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) 1.2791 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,6) -0.752 calculate D2E/DX2 analytically ! ! D12 D(2,3,8,9) 118.0087 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,10) -106.2582 calculate D2E/DX2 analytically ! ! D14 D(4,3,8,6) -179.6055 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,9) -60.8448 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,10) 74.8883 calculate D2E/DX2 analytically ! ! D17 D(1,6,8,3) -0.0119 calculate D2E/DX2 analytically ! ! D18 D(1,6,8,9) -117.1297 calculate D2E/DX2 analytically ! ! D19 D(1,6,8,10) 108.5953 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,3) 117.1385 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,9) 0.0207 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,10) -134.2543 calculate D2E/DX2 analytically ! ! D23 D(12,6,8,3) -108.6075 calculate D2E/DX2 analytically ! ! D24 D(12,6,8,9) 134.2747 calculate D2E/DX2 analytically ! ! D25 D(12,6,8,10) -0.0003 calculate D2E/DX2 analytically ! ! D26 D(1,6,12,13) 73.1921 calculate D2E/DX2 analytically ! ! D27 D(1,6,12,17) -52.5618 calculate D2E/DX2 analytically ! ! D28 D(1,6,12,20) -170.6906 calculate D2E/DX2 analytically ! ! D29 D(7,6,12,13) -51.8045 calculate D2E/DX2 analytically ! ! D30 D(7,6,12,17) -177.5584 calculate D2E/DX2 analytically ! ! D31 D(7,6,12,20) 64.3128 calculate D2E/DX2 analytically ! ! D32 D(8,6,12,13) -178.428 calculate D2E/DX2 analytically ! ! D33 D(8,6,12,17) 55.8181 calculate D2E/DX2 analytically ! ! D34 D(8,6,12,20) -62.3107 calculate D2E/DX2 analytically ! ! D35 D(3,8,10,11) -73.6182 calculate D2E/DX2 analytically ! ! D36 D(3,8,10,14) 51.1358 calculate D2E/DX2 analytically ! ! D37 D(3,8,10,21) 170.5298 calculate D2E/DX2 analytically ! ! D38 D(6,8,10,11) 178.4475 calculate D2E/DX2 analytically ! ! D39 D(6,8,10,14) -56.7985 calculate D2E/DX2 analytically ! ! D40 D(6,8,10,21) 62.5955 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,11) 52.8182 calculate D2E/DX2 analytically ! ! D42 D(9,8,10,14) 177.5722 calculate D2E/DX2 analytically ! ! D43 D(9,8,10,21) -63.0338 calculate D2E/DX2 analytically ! ! D44 D(8,10,14,15) -60.3762 calculate D2E/DX2 analytically ! ! D45 D(8,10,14,16) -177.7557 calculate D2E/DX2 analytically ! ! D46 D(8,10,14,17) 61.0555 calculate D2E/DX2 analytically ! ! D47 D(11,10,14,15) 60.0463 calculate D2E/DX2 analytically ! ! D48 D(11,10,14,16) -57.3333 calculate D2E/DX2 analytically ! ! D49 D(11,10,14,17) -178.5221 calculate D2E/DX2 analytically ! ! D50 D(21,10,14,15) -176.4656 calculate D2E/DX2 analytically ! ! D51 D(21,10,14,16) 66.1548 calculate D2E/DX2 analytically ! ! D52 D(21,10,14,17) -55.034 calculate D2E/DX2 analytically ! ! D53 D(8,10,21,20) -72.9843 calculate D2E/DX2 analytically ! ! D54 D(8,10,21,22) 107.6928 calculate D2E/DX2 analytically ! ! D55 D(11,10,21,20) 179.9873 calculate D2E/DX2 analytically ! ! D56 D(11,10,21,22) 0.6644 calculate D2E/DX2 analytically ! ! D57 D(14,10,21,20) 57.5828 calculate D2E/DX2 analytically ! ! D58 D(14,10,21,22) -121.7401 calculate D2E/DX2 analytically ! ! D59 D(6,12,17,14) -59.2553 calculate D2E/DX2 analytically ! ! D60 D(6,12,17,18) 62.1782 calculate D2E/DX2 analytically ! ! D61 D(6,12,17,19) 179.5514 calculate D2E/DX2 analytically ! ! D62 D(13,12,17,14) 178.539 calculate D2E/DX2 analytically ! ! D63 D(13,12,17,18) -60.0275 calculate D2E/DX2 analytically ! ! D64 D(13,12,17,19) 57.3457 calculate D2E/DX2 analytically ! ! D65 D(20,12,17,14) 55.0375 calculate D2E/DX2 analytically ! ! D66 D(20,12,17,18) 176.471 calculate D2E/DX2 analytically ! ! D67 D(20,12,17,19) -66.1558 calculate D2E/DX2 analytically ! ! D68 D(6,12,20,21) 71.3774 calculate D2E/DX2 analytically ! ! D69 D(6,12,20,23) -109.3273 calculate D2E/DX2 analytically ! ! D70 D(13,12,20,21) -179.9968 calculate D2E/DX2 analytically ! ! D71 D(13,12,20,23) -0.7015 calculate D2E/DX2 analytically ! ! D72 D(17,12,20,21) -57.5685 calculate D2E/DX2 analytically ! ! D73 D(17,12,20,23) 121.7268 calculate D2E/DX2 analytically ! ! D74 D(10,14,17,12) -0.005 calculate D2E/DX2 analytically ! ! D75 D(10,14,17,18) -120.7672 calculate D2E/DX2 analytically ! ! D76 D(10,14,17,19) 120.4196 calculate D2E/DX2 analytically ! ! D77 D(15,14,17,12) 120.7389 calculate D2E/DX2 analytically ! ! D78 D(15,14,17,18) -0.0233 calculate D2E/DX2 analytically ! ! D79 D(15,14,17,19) -118.8365 calculate D2E/DX2 analytically ! ! D80 D(16,14,17,12) -120.4226 calculate D2E/DX2 analytically ! ! D81 D(16,14,17,18) 118.8152 calculate D2E/DX2 analytically ! ! D82 D(16,14,17,19) 0.002 calculate D2E/DX2 analytically ! ! D83 D(12,20,21,10) -0.013 calculate D2E/DX2 analytically ! ! D84 D(12,20,21,22) 179.259 calculate D2E/DX2 analytically ! ! D85 D(23,20,21,10) -179.255 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,22) 0.0169 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 -1.925603 -1.102396 -1.189056 2 8 0 -2.660843 0.040414 -0.858798 3 6 0 -1.926103 1.183701 -1.188858 4 8 0 -2.465172 2.249141 -0.939311 5 8 0 -2.463936 -2.168198 -0.939319 6 6 0 -0.602236 -0.733714 -1.818254 7 1 0 -0.570825 -1.140253 -2.862358 8 6 0 -0.602477 0.815688 -1.817938 9 1 0 -0.571563 1.222453 -2.862106 10 6 0 1.122787 1.289550 -0.032813 11 1 0 1.150467 2.407287 -0.046514 12 6 0 1.123228 -1.289232 -0.033317 13 1 0 1.151115 -2.406983 -0.047868 14 6 0 1.027738 0.762326 1.405974 15 1 0 0.091459 1.153212 1.882260 16 1 0 1.895446 1.151445 1.995852 17 6 0 1.028079 -0.762743 1.405607 18 1 0 0.092054 -1.154139 1.882142 19 1 0 1.895976 -1.151784 1.995353 20 6 0 2.343087 -0.671486 -0.660621 21 6 0 2.342854 0.672556 -0.660175 22 1 0 3.133448 1.316775 -1.053826 23 1 0 3.133844 -1.315346 -1.054378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398450 0.000000 3 C 2.286097 1.398531 0.000000 4 O 3.403867 2.218839 1.219850 0.000000 5 O 1.219879 2.218833 3.403933 4.417339 0.000000 6 C 1.510998 2.399519 2.413554 3.624983 2.509222 7 H 2.153322 3.126724 3.168303 4.332974 2.887667 8 C 2.413545 2.399556 1.511013 2.509265 3.624993 9 H 3.168192 3.126588 2.153146 2.887384 4.332977 10 C 4.043635 4.069207 3.262418 3.823088 5.063828 11 H 4.804735 4.559383 3.502484 3.727593 5.898819 12 C 3.265885 4.094944 4.092565 5.120305 3.802784 13 H 3.531352 4.601997 4.864580 5.962524 3.730991 14 C 4.351275 4.388164 3.954224 4.462220 5.126418 15 H 4.311530 4.040654 3.674677 3.962157 5.052041 16 H 5.461122 5.490281 4.974702 5.369834 6.216065 17 C 3.946121 4.402355 4.387149 5.174253 4.434878 18 H 3.675034 4.064253 4.355398 5.107085 3.939803 19 H 4.974673 5.507460 5.495633 6.260844 5.352965 20 C 4.322805 5.058201 4.684734 5.632681 5.042350 21 C 4.652944 5.047379 4.331832 5.067609 5.590441 22 H 5.609337 5.936408 5.063101 5.676880 6.594607 23 H 5.065717 5.954388 5.645031 6.638358 5.663544 6 7 8 9 10 6 C 0.000000 7 H 1.120899 0.000000 8 C 1.549403 2.217549 0.000000 9 H 2.217467 2.362706 1.121027 0.000000 10 C 3.202671 4.096168 2.527400 3.298518 0.000000 11 H 4.009603 4.845293 2.957016 3.506676 1.118163 12 C 2.543978 3.300831 3.254783 4.145229 2.578782 13 H 3.001389 3.534266 4.073554 4.905136 3.696672 14 C 3.910320 4.939016 3.613040 4.581047 1.535288 15 H 4.211355 5.311309 3.779806 4.790971 2.179388 16 H 4.933523 5.910718 4.571362 5.448939 2.175215 17 C 3.612762 4.573241 3.942258 4.971240 2.507973 18 H 3.788367 4.790604 4.248904 5.347567 3.271251 19 H 4.578149 5.448174 4.965320 5.943119 3.266710 20 C 3.165267 3.682156 3.496772 4.114453 2.393520 21 C 3.462990 4.077427 3.167945 3.693875 1.504270 22 H 4.329456 4.798897 3.846048 4.123818 2.255208 23 H 3.857473 4.126017 4.368572 4.841316 3.445784 11 12 13 14 15 11 H 0.000000 12 C 3.696643 0.000000 13 H 4.814270 1.118194 0.000000 14 C 2.197881 2.507901 3.489040 0.000000 15 H 2.532661 3.271012 4.186079 1.120830 0.000000 16 H 2.510656 3.266612 4.170519 1.119056 1.807561 17 C 3.488943 1.535170 2.198011 1.525070 2.185255 18 H 4.186132 2.179577 2.533016 2.185195 2.307351 19 H 4.170370 2.175209 2.510995 2.182893 2.929518 20 C 3.358320 1.504386 2.192764 2.838446 3.855593 21 C 2.192637 2.393543 3.358381 2.450829 3.429838 22 H 2.477116 3.445823 4.336816 3.285124 4.230963 23 H 4.336769 2.255177 2.477085 3.847823 4.896298 16 17 18 19 20 16 H 0.000000 17 C 2.182850 0.000000 18 H 2.929312 1.120901 0.000000 19 H 2.303228 1.119107 1.807473 0.000000 20 C 3.252739 2.450892 3.430124 2.735835 0.000000 21 C 2.735688 2.838340 3.855683 3.252652 1.344042 22 H 3.295530 3.847829 4.896468 4.113710 2.175422 23 H 4.113708 3.284988 4.231031 3.295441 1.093113 21 22 23 21 C 0.000000 22 H 1.093168 0.000000 23 H 2.175504 2.632121 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 1.757458 1.155933 -0.069112 2 8 0 2.358381 0.026486 0.495606 3 6 0 1.799439 -1.129752 -0.058095 4 8 0 2.241663 -2.185368 0.363980 5 8 0 2.160163 2.231169 0.342954 6 6 0 0.731721 0.763687 -1.106956 7 1 0 1.047808 1.171405 -2.102078 8 6 0 0.760020 -0.785439 -1.099352 9 1 0 1.091389 -1.190871 -2.090573 10 6 0 -1.458301 -1.294611 -0.000468 11 1 0 -1.459385 -2.412644 -0.017508 12 6 0 -1.505446 1.283709 -0.013117 13 1 0 -1.547095 2.400767 -0.041452 14 6 0 -1.864945 -0.768238 1.383252 15 1 0 -1.137911 -1.142392 2.149860 16 1 0 -2.873769 -1.174546 1.646831 17 6 0 -1.892878 0.756558 1.375679 18 1 0 -1.180395 1.164541 2.138788 19 1 0 -2.915988 1.128267 1.635442 20 6 0 -2.429902 0.644374 -1.013022 21 6 0 -2.405389 -0.699427 -1.006256 22 1 0 -3.004459 -1.357618 -1.641013 23 1 0 -3.052516 1.274033 -1.653942 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1861857 0.6388341 0.5349912 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 446.5792202870 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) = 0.134348762589 A.U. after 18 cycles NFock= 17 Conv=0.39D-08 -V/T= 1.0029 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=1.29D-02 Max=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.76D-03 Max=4.57D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.96D-04 Max=1.41D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.72D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=4.55D-05 Max=1.01D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.18D-05 Max=2.06D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.86D-06 Max=3.58D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=6.35D-07 Max=1.16D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 66 RMS=1.52D-07 Max=2.83D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 30 RMS=3.54D-08 Max=4.00D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=6.05D-09 Max=6.66D-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 -- -1.52077 -1.43733 -1.43320 -1.35791 -1.19523 Alpha occ. eigenvalues -- -1.18071 -1.12889 -0.96283 -0.86974 -0.85569 Alpha occ. eigenvalues -- -0.82246 -0.77743 -0.66293 -0.65793 -0.65431 Alpha occ. eigenvalues -- -0.62980 -0.62297 -0.60005 -0.56957 -0.55021 Alpha occ. eigenvalues -- -0.54382 -0.53680 -0.51911 -0.51352 -0.50658 Alpha occ. eigenvalues -- -0.47550 -0.46812 -0.44551 -0.44508 -0.42740 Alpha occ. eigenvalues -- -0.41779 -0.41421 -0.35750 -0.32098 Alpha virt. eigenvalues -- -0.06143 -0.06055 0.02958 0.04011 0.06009 Alpha virt. eigenvalues -- 0.07629 0.11027 0.11233 0.11546 0.11724 Alpha virt. eigenvalues -- 0.12063 0.12373 0.12602 0.12914 0.13787 Alpha virt. eigenvalues -- 0.14069 0.14509 0.15005 0.15286 0.15365 Alpha virt. eigenvalues -- 0.15554 0.15783 0.15949 0.17168 0.18577 Alpha virt. eigenvalues -- 0.20760 0.23700 0.24151 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.698951 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.266099 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.698672 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.268158 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.268636 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.202752 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 O 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.844685 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.201611 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.843527 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.036187 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.879429 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.036188 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 O 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.878585 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.152218 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.894187 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.892988 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.152897 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.894085 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 0.893199 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.145316 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.145623 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.852947 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.853059 Mulliken charges: 1 1 C 0.301049 2 O -0.266099 3 C 0.301328 4 O -0.268158 5 O -0.268636 6 C -0.202752 7 H 0.155315 8 C -0.201611 9 H 0.156473 10 C -0.036187 11 H 0.120571 12 C -0.036188 13 H 0.121415 14 C -0.152218 15 H 0.105813 16 H 0.107012 17 C -0.152897 18 H 0.105915 19 H 0.106801 20 C -0.145316 21 C -0.145623 22 H 0.147053 23 H 0.146941 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.301049 2 O -0.266099 3 C 0.301328 4 O -0.268158 5 O -0.268636 6 C -0.047437 8 C -0.045138 10 C 0.084384 12 C 0.085227 14 C 0.060607 17 C 0.059819 20 C 0.001626 21 C 0.001429 APT charges: 1 1 C 0.301049 2 O -0.266099 3 C 0.301328 4 O -0.268158 5 O -0.268636 6 C -0.202752 7 H 0.155315 8 C -0.201611 9 H 0.156473 10 C -0.036187 11 H 0.120571 12 C -0.036188 13 H 0.121415 14 C -0.152218 15 H 0.105813 16 H 0.107012 17 C -0.152897 18 H 0.105915 19 H 0.106801 20 C -0.145316 21 C -0.145623 22 H 0.147053 23 H 0.146941 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.301049 2 O -0.266099 3 C 0.301328 4 O -0.268158 5 O -0.268636 6 C -0.047437 8 C -0.045138 10 C 0.084384 12 C 0.085227 14 C 0.060607 17 C 0.059819 20 C 0.001626 21 C 0.001429 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.7459 Y= -0.0870 Z= -2.3032 Tot= 7.1288 N-N= 4.465792202870D+02 E-N=-7.967971471751D+02 KE=-4.632886618934D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 126.592 -1.365 123.052 -7.632 0.123 63.804 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 0.030644409 0.001616901 0.003383647 2 8 -0.002220436 0.000182079 0.002144153 3 6 0.030440150 -0.001800613 0.003771026 4 8 -0.002477735 0.003455180 0.000421148 5 8 -0.002562584 -0.003476625 0.000492599 6 6 -0.021266808 0.086218430 0.013876719 7 1 0.025675910 -0.008796078 0.020197952 8 6 -0.019672171 -0.088940810 0.015296662 9 1 0.025964063 0.008820414 0.020346530 10 6 0.074362218 0.007145368 -0.004649765 11 1 -0.015851175 -0.010154481 -0.010017160 12 6 0.075008459 -0.004308586 -0.003973067 13 1 -0.016398238 0.010291278 -0.010388308 14 6 -0.030576753 -0.006366024 -0.032978468 15 1 0.000365202 -0.000419771 0.000491968 16 1 0.001352068 0.002667598 -0.003334398 17 6 -0.030352573 0.006209873 -0.032835408 18 1 0.000385450 0.000410176 0.000427159 19 1 0.001338725 -0.002633815 -0.003288510 20 6 -0.059569139 -0.046304854 0.016822966 21 6 -0.059362359 0.046176866 0.016620632 22 1 -0.002631599 0.000831401 -0.006376769 23 1 -0.002595086 -0.000823908 -0.006451310 ------------------------------------------------------------------- Cartesian Forces: Max 0.088940810 RMS 0.026706101 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067616944 RMS 0.013613275 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 --- -0.11933 -0.01917 0.00043 0.00195 0.00638 Eigenvalues --- 0.00673 0.01035 0.01075 0.01320 0.01559 Eigenvalues --- 0.01603 0.01926 0.01948 0.02011 0.02190 Eigenvalues --- 0.02779 0.02998 0.03346 0.03435 0.03597 Eigenvalues --- 0.03608 0.03670 0.03805 0.03815 0.04008 Eigenvalues --- 0.04431 0.05765 0.06597 0.06982 0.07123 Eigenvalues --- 0.08229 0.09457 0.09873 0.10161 0.10807 Eigenvalues --- 0.12526 0.14591 0.14653 0.15973 0.18131 Eigenvalues --- 0.24969 0.27257 0.28570 0.28802 0.29021 Eigenvalues --- 0.31816 0.32136 0.32231 0.32415 0.32591 Eigenvalues --- 0.32663 0.33539 0.36067 0.36620 0.36945 Eigenvalues --- 0.37985 0.38093 0.40690 0.42133 0.56379 Eigenvalues --- 0.69041 1.18704 1.19395 Eigenvectors required to have negative eigenvalues: R9 R11 R8 R17 R14 1 -0.63487 -0.63250 0.20938 0.15782 0.15742 R23 A28 A22 D20 D18 1 -0.09666 0.06944 0.06848 -0.06221 0.06146 RFO step: Lambda0=4.960755640D-04 Lambda=-1.25059619D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.335 Iteration 1 RMS(Cart)= 0.05069830 RMS(Int)= 0.00102154 Iteration 2 RMS(Cart)= 0.00122168 RMS(Int)= 0.00049327 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00049327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64269 -0.00446 0.00000 0.00716 0.00722 2.64991 R2 2.30524 0.00427 0.00000 0.00024 0.00024 2.30548 R3 2.85537 -0.01953 0.00000 -0.01451 -0.01440 2.84097 R4 2.64284 -0.00460 0.00000 -0.00060 -0.00068 2.64216 R5 2.30518 0.00420 0.00000 0.00030 0.00030 2.30548 R6 2.85540 -0.01930 0.00000 -0.00483 -0.00493 2.85047 R7 2.11819 -0.01490 0.00000 -0.01054 -0.01054 2.10765 R8 2.92795 -0.06762 0.00000 -0.08948 -0.08977 2.83818 R9 4.80742 -0.04913 0.00000 0.08889 0.08865 4.89608 R10 2.11843 -0.01504 0.00000 -0.00986 -0.00986 2.10857 R11 4.77609 -0.04994 0.00000 -0.20163 -0.20153 4.57457 R12 2.11302 -0.01042 0.00000 -0.00552 -0.00552 2.10750 R13 2.90127 -0.02996 0.00000 -0.01614 -0.01650 2.88477 R14 2.84266 -0.05999 0.00000 -0.05986 -0.06017 2.78249 R15 2.11308 -0.01056 0.00000 -0.00687 -0.00687 2.10621 R16 2.90105 -0.02972 0.00000 -0.02859 -0.02806 2.87299 R17 2.84288 -0.05983 0.00000 -0.07401 -0.07364 2.76924 R18 2.11806 -0.00024 0.00000 -0.00001 -0.00001 2.11805 R19 2.11471 0.00022 0.00000 0.00105 0.00105 2.11576 R20 2.88196 0.00146 0.00000 0.00147 0.00170 2.88366 R21 2.11819 -0.00028 0.00000 0.00025 0.00025 2.11845 R22 2.11481 0.00022 0.00000 0.00188 0.00188 2.11669 R23 2.53987 0.03423 0.00000 0.03261 0.03269 2.57256 R24 2.06568 0.00093 0.00000 0.00206 0.00206 2.06774 R25 2.06579 0.00088 0.00000 0.00174 0.00174 2.06753 A1 2.01930 0.00012 0.00000 -0.00012 -0.00018 2.01912 A2 1.93843 -0.00141 0.00000 -0.00906 -0.00895 1.92949 A3 2.32530 0.00129 0.00000 0.00925 0.00919 2.33449 A4 1.91357 -0.01458 0.00000 -0.01214 -0.01225 1.90133 A5 2.01924 0.00009 0.00000 0.00574 0.00585 2.02509 A6 1.93838 -0.00116 0.00000 -0.00820 -0.00841 1.92998 A7 2.32541 0.00107 0.00000 0.00243 0.00253 2.32794 A8 1.90068 0.01041 0.00000 0.02212 0.02136 1.92204 A9 1.81706 0.00881 0.00000 0.01690 0.01667 1.83372 A10 1.82201 -0.01272 0.00000 -0.01707 -0.01677 1.80524 A11 1.94216 0.00163 0.00000 0.01960 0.01919 1.96135 A12 2.15959 -0.01344 0.00000 -0.01719 -0.01665 2.14294 A13 1.79090 0.00810 0.00000 -0.02146 -0.02197 1.76892 A14 1.81705 0.00833 0.00000 0.01237 0.01275 1.82981 A15 1.90030 0.01076 0.00000 0.02789 0.02624 1.92653 A16 1.83200 -0.01234 0.00000 -0.03305 -0.03378 1.79822 A17 1.94191 0.00124 0.00000 0.00970 0.01018 1.95209 A18 1.75944 0.00883 0.00000 0.04743 0.04786 1.80730 A19 2.17855 -0.01380 0.00000 -0.05521 -0.05556 2.12300 A20 1.76773 0.00077 0.00000 -0.01526 -0.01562 1.75211 A21 2.15948 -0.02161 0.00000 -0.01789 -0.01763 2.14185 A22 1.75400 -0.01040 0.00000 -0.00713 -0.00636 1.74764 A23 1.93509 0.00896 0.00000 0.00640 0.00627 1.94136 A24 1.96581 0.00183 0.00000 0.00550 0.00541 1.97122 A25 1.87570 0.01857 0.00000 0.02685 0.02579 1.90149 A26 1.79883 0.00026 0.00000 0.01199 0.01275 1.81159 A27 2.14209 -0.02117 0.00000 -0.06095 -0.06057 2.08151 A28 1.73933 -0.01025 0.00000 -0.04445 -0.04409 1.69524 A29 1.93538 0.00928 0.00000 0.02419 0.02295 1.95833 A30 1.96581 0.00190 0.00000 0.01848 0.01715 1.98295 A31 1.87577 0.01818 0.00000 0.04683 0.04489 1.92067 A32 1.90730 0.00090 0.00000 -0.00158 -0.00139 1.90591 A33 1.90348 -0.00428 0.00000 -0.00567 -0.00553 1.89795 A34 1.92108 0.00187 0.00000 0.01042 0.00981 1.93089 A35 1.87807 0.00063 0.00000 0.00083 0.00074 1.87880 A36 1.92734 0.00157 0.00000 0.00300 0.00324 1.93057 A37 1.92589 -0.00078 0.00000 -0.00733 -0.00722 1.91866 A38 1.92111 0.00206 0.00000 -0.00021 0.00011 1.92122 A39 1.90762 0.00060 0.00000 0.00706 0.00690 1.91452 A40 1.90356 -0.00410 0.00000 -0.00746 -0.00750 1.89606 A41 1.92718 0.00162 0.00000 0.00143 0.00130 1.92848 A42 1.92589 -0.00095 0.00000 -0.00060 -0.00069 1.92520 A43 1.87779 0.00067 0.00000 -0.00026 -0.00019 1.87759 A44 1.99364 0.00146 0.00000 0.00699 0.00733 2.00097 A45 2.08854 -0.00099 0.00000 0.00551 0.00532 2.09386 A46 2.20094 -0.00044 0.00000 -0.01239 -0.01258 2.18836 A47 1.99373 0.00110 0.00000 0.00699 0.00669 2.00043 A48 2.08868 -0.00086 0.00000 0.00635 0.00648 2.09516 A49 2.20070 -0.00022 0.00000 -0.01325 -0.01312 2.18759 D1 3.13503 -0.00063 0.00000 -0.01124 -0.01147 3.12357 D2 -0.02247 -0.00034 0.00000 -0.00745 -0.00767 -0.03015 D3 -2.05974 -0.01102 0.00000 -0.03278 -0.03299 -2.09274 D4 0.01349 0.00046 0.00000 0.00938 0.00968 0.02317 D5 1.88575 0.00797 0.00000 -0.01396 -0.01439 1.87137 D6 1.06217 -0.01069 0.00000 -0.02827 -0.02843 1.03373 D7 3.13540 0.00080 0.00000 0.01389 0.01424 -3.13354 D8 -1.27552 0.00830 0.00000 -0.00945 -0.00983 -1.28535 D9 -3.13544 0.00039 0.00000 0.00091 0.00137 -3.13407 D10 0.02233 0.00025 0.00000 0.00233 0.00261 0.02493 D11 -0.01312 -0.00022 0.00000 0.00324 0.00315 -0.00997 D12 2.05964 0.01072 0.00000 0.03424 0.03535 2.09499 D13 -1.85455 -0.00858 0.00000 -0.04159 -0.04153 -1.89608 D14 -3.13471 -0.00038 0.00000 0.00498 0.00467 -3.13004 D15 -1.06194 0.01056 0.00000 0.03599 0.03686 -1.02508 D16 1.30705 -0.00874 0.00000 -0.03984 -0.04002 1.26703 D17 -0.00021 -0.00014 0.00000 -0.00728 -0.00745 -0.00766 D18 -2.04430 -0.01811 0.00000 -0.05175 -0.05130 -2.09560 D19 1.89535 -0.00806 0.00000 -0.02347 -0.02354 1.87180 D20 2.04445 0.01787 0.00000 0.03778 0.03783 2.08229 D21 0.00036 -0.00009 0.00000 -0.00670 -0.00602 -0.00566 D22 -2.34318 0.00996 0.00000 0.02158 0.02174 -2.32144 D23 -1.89556 0.00800 0.00000 0.01305 0.01303 -1.88253 D24 2.34354 -0.00996 0.00000 -0.03143 -0.03082 2.31272 D25 -0.00001 0.00009 0.00000 -0.00315 -0.00306 -0.00306 D26 1.27744 -0.00640 0.00000 -0.00548 -0.00532 1.27213 D27 -0.91738 -0.00384 0.00000 -0.00533 -0.00449 -0.92187 D28 -2.97911 -0.00779 0.00000 0.00274 0.00161 -2.97750 D29 -0.90416 0.00182 0.00000 -0.00679 -0.00658 -0.91074 D30 -3.09898 0.00438 0.00000 -0.00664 -0.00576 -3.10474 D31 1.12247 0.00044 0.00000 0.00143 0.00034 1.12281 D32 -3.11416 0.00183 0.00000 -0.00009 0.00015 -3.11401 D33 0.97421 0.00439 0.00000 0.00007 0.00097 0.97518 D34 -1.08753 0.00044 0.00000 0.00814 0.00707 -1.08045 D35 -1.28488 0.00660 0.00000 0.02161 0.02074 -1.26414 D36 0.89249 0.00457 0.00000 0.00340 0.00300 0.89549 D37 2.97631 0.00766 0.00000 0.02261 0.02153 2.99783 D38 3.11450 -0.00184 0.00000 0.00156 0.00148 3.11597 D39 -0.99132 -0.00386 0.00000 -0.01665 -0.01627 -1.00759 D40 1.09250 -0.00077 0.00000 0.00255 0.00226 1.09476 D41 0.92185 -0.00223 0.00000 -0.01882 -0.01780 0.90405 D42 3.09922 -0.00425 0.00000 -0.03704 -0.03555 3.06367 D43 -1.10015 -0.00117 0.00000 -0.01783 -0.01702 -1.11716 D44 -1.05376 -0.00089 0.00000 0.02231 0.02235 -1.03141 D45 -3.10242 0.00029 0.00000 0.02545 0.02540 -3.07702 D46 1.06562 0.00281 0.00000 0.03160 0.03174 1.09736 D47 1.04801 -0.00884 0.00000 -0.00855 -0.00850 1.03951 D48 -1.00065 -0.00767 0.00000 -0.00541 -0.00545 -1.00610 D49 -3.11580 -0.00514 0.00000 0.00074 0.00090 -3.11490 D50 -3.07991 0.01143 0.00000 0.02017 0.02027 -3.05963 D51 1.15462 0.01261 0.00000 0.02332 0.02332 1.17794 D52 -0.96052 0.01513 0.00000 0.02947 0.02966 -0.93086 D53 -1.27382 0.00482 0.00000 -0.02079 -0.02101 -1.29483 D54 1.87959 0.00273 0.00000 -0.02783 -0.02789 1.85170 D55 3.14137 0.00849 0.00000 -0.00180 -0.00193 3.13944 D56 0.01160 0.00640 0.00000 -0.00884 -0.00882 0.00278 D57 1.00501 -0.01683 0.00000 -0.03197 -0.03207 0.97294 D58 -2.12477 -0.01892 0.00000 -0.03901 -0.03895 -2.16372 D59 -1.03420 -0.00317 0.00000 0.01548 0.01585 -1.01835 D60 1.08521 0.00052 0.00000 0.02166 0.02200 1.10721 D61 3.13376 -0.00068 0.00000 0.02110 0.02137 -3.12805 D62 3.11609 0.00528 0.00000 0.02589 0.02647 -3.14062 D63 -1.04768 0.00898 0.00000 0.03207 0.03262 -1.01506 D64 1.00087 0.00778 0.00000 0.03151 0.03199 1.03286 D65 0.96059 -0.01504 0.00000 -0.04349 -0.04426 0.91632 D66 3.08000 -0.01134 0.00000 -0.03732 -0.03811 3.04189 D67 -1.15464 -0.01255 0.00000 -0.03788 -0.03874 -1.19338 D68 1.24577 -0.00448 0.00000 -0.02774 -0.02818 1.21760 D69 -1.90812 -0.00232 0.00000 -0.01854 -0.01886 -1.92698 D70 -3.14154 -0.00867 0.00000 -0.03039 -0.03071 3.11094 D71 -0.01224 -0.00652 0.00000 -0.02118 -0.02139 -0.03363 D72 -1.00476 0.01683 0.00000 0.04431 0.04503 -0.95973 D73 2.12453 0.01898 0.00000 0.05351 0.05434 2.17888 D74 -0.00009 -0.00022 0.00000 0.01208 0.01187 0.01179 D75 -2.10779 -0.00336 0.00000 0.00248 0.00233 -2.10545 D76 2.10172 -0.00460 0.00000 0.00228 0.00219 2.10391 D77 2.10729 0.00313 0.00000 0.01883 0.01872 2.12602 D78 -0.00041 -0.00001 0.00000 0.00922 0.00918 0.00877 D79 -2.07409 -0.00126 0.00000 0.00902 0.00904 -2.06505 D80 -2.10177 0.00441 0.00000 0.01713 0.01711 -2.08466 D81 2.07372 0.00127 0.00000 0.00752 0.00757 2.08129 D82 0.00004 0.00002 0.00000 0.00732 0.00743 0.00746 D83 -0.00023 0.00011 0.00000 -0.01317 -0.01289 -0.01312 D84 3.12866 0.00235 0.00000 -0.00543 -0.00542 3.12324 D85 -3.12859 -0.00220 0.00000 -0.02323 -0.02295 3.13164 D86 0.00030 0.00004 0.00000 -0.01549 -0.01548 -0.01519 Item Value Threshold Converged? Maximum Force 0.067617 0.000450 NO RMS Force 0.013613 0.000300 NO Maximum Displacement 0.210409 0.001800 NO RMS Displacement 0.051179 0.001200 NO Predicted change in Energy=-3.971512D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.895497 -1.091295 -1.175345 2 8 0 -2.611138 0.055884 -0.803595 3 6 0 -1.852270 1.186639 -1.120454 4 8 0 -2.353829 2.263313 -0.841823 5 8 0 -2.440503 -2.155835 -0.934221 6 6 0 -0.590308 -0.713679 -1.818800 7 1 0 -0.546544 -1.111249 -2.859935 8 6 0 -0.554783 0.787242 -1.777939 9 1 0 -0.485078 1.228909 -2.800240 10 6 0 1.092960 1.269352 -0.071312 11 1 0 1.096828 2.384087 -0.104706 12 6 0 1.167298 -1.314755 -0.012629 13 1 0 1.195547 -2.428827 -0.029605 14 6 0 0.969458 0.759652 1.362329 15 1 0 0.015548 1.142888 1.808909 16 1 0 1.816981 1.173552 1.965593 17 6 0 1.003489 -0.765576 1.395539 18 1 0 0.062257 -1.169323 1.851373 19 1 0 1.861936 -1.121712 2.020734 20 6 0 2.320213 -0.688294 -0.665149 21 6 0 2.288565 0.672458 -0.689616 22 1 0 3.063672 1.315926 -1.116450 23 1 0 3.118022 -1.311083 -1.080976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.402270 0.000000 3 C 2.279006 1.398173 0.000000 4 O 3.402161 2.222704 1.220009 0.000000 5 O 1.220007 2.222134 3.398945 4.420963 0.000000 6 C 1.503378 2.388854 2.385675 3.595410 2.507093 7 H 2.158220 3.138994 3.164017 4.327438 2.895965 8 C 2.385275 2.390151 1.508402 2.508318 3.595761 9 H 3.164319 3.143678 2.166260 2.897864 4.331536 10 C 3.965150 3.965991 3.127606 3.669059 4.996186 11 H 4.709412 4.433733 3.341079 3.530575 5.814783 12 C 3.283679 4.096444 4.074560 5.088071 3.817457 13 H 3.557563 4.611257 4.852909 5.939186 3.756823 14 C 4.251324 4.243487 3.782681 4.261868 5.040044 15 H 4.189205 3.860859 3.474453 3.727690 4.943533 16 H 5.364468 5.340957 4.794503 5.144397 6.133508 17 C 3.888400 4.310048 4.277467 5.044951 4.384254 18 H 3.605539 3.961948 4.248262 4.987361 3.872538 19 H 4.932965 5.419590 5.384317 6.117622 5.320917 20 C 4.265550 4.989107 4.596987 5.530810 4.989038 21 C 4.566523 4.939660 4.194820 4.909766 5.515719 22 H 5.512852 5.821430 4.917643 5.506567 6.510167 23 H 5.019221 5.896508 5.562731 6.540233 5.624264 6 7 8 9 10 6 C 0.000000 7 H 1.115320 0.000000 8 C 1.501898 2.185189 0.000000 9 H 2.178978 2.341726 1.115808 0.000000 10 C 3.133611 4.016423 2.420757 3.152600 0.000000 11 H 3.921824 4.744401 2.842085 3.332082 1.115242 12 C 2.590892 3.329537 3.240413 4.119629 2.585842 13 H 3.054869 3.575144 4.057515 4.886711 3.699836 14 C 3.837077 4.860663 3.490753 4.434282 1.526556 15 H 4.119973 5.214900 3.649279 4.637055 2.170724 16 H 4.866037 5.838860 4.448431 5.292986 2.163878 17 C 3.588155 4.542152 3.861401 4.878356 2.510097 18 H 3.755479 4.750835 4.169028 5.261996 3.272034 19 H 4.574058 5.442592 4.890251 5.854544 3.268817 20 C 3.130924 3.635144 3.417764 4.012971 2.385617 21 C 3.388855 3.991208 3.046679 3.529514 1.472432 22 H 4.238415 4.686638 3.716220 3.928912 2.231186 23 H 3.827922 4.078440 4.286983 4.731782 3.432047 11 12 13 14 15 11 H 0.000000 12 C 3.700659 0.000000 13 H 4.814512 1.114559 0.000000 14 C 2.192534 2.496561 3.486401 0.000000 15 H 2.524216 3.268721 4.186846 1.120825 0.000000 16 H 2.504027 3.244553 4.164628 1.119614 1.808495 17 C 3.489960 1.520319 2.198710 1.525969 2.188410 18 H 4.186085 2.171813 2.531556 2.187036 2.313073 19 H 4.170553 2.157395 2.521213 2.183929 2.929579 20 C 3.354146 1.465418 2.167544 2.834035 3.845214 21 C 2.166110 2.380035 3.353844 2.440927 3.410358 22 H 2.456231 3.425658 4.323690 3.292342 4.228325 23 H 4.323496 2.224119 2.459806 3.856685 4.898853 16 17 18 19 20 16 H 0.000000 17 C 2.178749 0.000000 18 H 2.929363 1.121033 0.000000 19 H 2.296366 1.120104 1.808257 0.000000 20 C 3.261980 2.446665 3.415061 2.758956 0.000000 21 C 2.742922 2.840287 3.847757 3.278270 1.361340 22 H 3.327686 3.858379 4.898258 4.150683 2.184788 23 H 4.140979 3.301811 4.237508 3.351749 1.094202 21 22 23 21 C 0.000000 22 H 1.094088 0.000000 23 H 2.185314 2.627811 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 1.737954 1.151170 -0.080558 2 8 0 2.318085 0.010663 0.493073 3 6 0 1.728110 -1.127757 -0.064434 4 8 0 2.134659 -2.199969 0.352102 5 8 0 2.151834 2.220928 0.335059 6 6 0 0.721669 0.761513 -1.117611 7 1 0 1.010618 1.174870 -2.112389 8 6 0 0.706997 -0.740259 -1.104843 9 1 0 0.983303 -1.166655 -2.098256 10 6 0 -1.395731 -1.277850 -0.032652 11 1 0 -1.364598 -2.391810 -0.076098 12 6 0 -1.540556 1.303329 0.023221 13 1 0 -1.585642 2.416879 0.008579 14 6 0 -1.756518 -0.789093 1.367820 15 1 0 -0.991897 -1.162968 2.097080 16 1 0 -2.745150 -1.227094 1.658164 17 6 0 -1.832227 0.734598 1.402656 18 1 0 -1.099491 1.147124 2.144030 19 1 0 -2.854847 1.065883 1.717509 20 6 0 -2.404605 0.667657 -0.975173 21 6 0 -2.337524 -0.691784 -1.000954 22 1 0 -2.917514 -1.341572 -1.663083 23 1 0 -3.036811 1.283211 -1.622234 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1883830 0.6661876 0.5542146 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 449.6919571460 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.005569 -0.004078 0.001200 Ang= -0.80 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) = 0.950185263528E-01 A.U. after 17 cycles NFock= 16 Conv=0.26D-08 -V/T= 1.0020 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 0.025124984 -0.002696193 0.006126353 2 8 -0.001726417 0.000173778 0.001949181 3 6 0.024458212 0.001295434 0.006145584 4 8 -0.001908767 0.002381645 0.000052274 5 8 -0.002217160 -0.002208723 -0.000123192 6 6 -0.021679050 0.073060704 0.007607481 7 1 0.025067758 -0.011824488 0.017368619 8 6 -0.019637584 -0.072729713 0.009500090 9 1 0.025383884 0.010767549 0.018406784 10 6 0.064408668 0.012278665 -0.004550634 11 1 -0.014916366 -0.007734135 -0.008320436 12 6 0.069356869 -0.008099366 0.001144548 13 1 -0.016459447 0.007388905 -0.009170955 14 6 -0.028888187 -0.007688906 -0.026645419 15 1 0.000258575 -0.000800501 0.000915626 16 1 0.001055953 0.002621427 -0.002647559 17 6 -0.028916945 0.007000590 -0.027666836 18 1 0.000283017 0.000494412 0.000623704 19 1 0.001165922 -0.002285485 -0.002327399 20 6 -0.046704636 -0.035114221 0.014344406 21 6 -0.048034768 0.034070068 0.012626989 22 1 -0.002693655 -0.000361195 -0.007630527 23 1 -0.002780859 0.000009749 -0.007728683 ------------------------------------------------------------------- Cartesian Forces: Max 0.073060704 RMS 0.022766137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051585668 RMS 0.011196682 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 --- -0.11911 -0.01842 0.00043 0.00196 0.00638 Eigenvalues --- 0.00674 0.01035 0.01075 0.01325 0.01564 Eigenvalues --- 0.01603 0.01921 0.01941 0.02011 0.02231 Eigenvalues --- 0.02777 0.02994 0.03349 0.03434 0.03595 Eigenvalues --- 0.03608 0.03673 0.03804 0.03819 0.04004 Eigenvalues --- 0.04428 0.05717 0.06596 0.06982 0.07123 Eigenvalues --- 0.08210 0.09472 0.09878 0.10160 0.10803 Eigenvalues --- 0.12521 0.14612 0.14996 0.15967 0.18327 Eigenvalues --- 0.25142 0.27256 0.28629 0.28797 0.29021 Eigenvalues --- 0.31849 0.32136 0.32231 0.32457 0.32595 Eigenvalues --- 0.32662 0.33539 0.36095 0.36620 0.36942 Eigenvalues --- 0.37985 0.38151 0.40689 0.42183 0.56436 Eigenvalues --- 0.69167 1.18704 1.19395 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R14 R17 1 -0.64086 -0.62939 0.20828 0.15558 0.15429 R23 A22 A28 D20 D54 1 -0.09800 0.06725 0.06655 -0.06158 0.06041 RFO step: Lambda0=3.893464175D-04 Lambda=-1.01725462D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.347 Iteration 1 RMS(Cart)= 0.05177774 RMS(Int)= 0.00118500 Iteration 2 RMS(Cart)= 0.00157101 RMS(Int)= 0.00055131 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00055131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64991 -0.00206 0.00000 0.00011 0.00001 2.64991 R2 2.30548 0.00289 0.00000 -0.00020 -0.00020 2.30528 R3 2.84097 -0.01397 0.00000 -0.00253 -0.00263 2.83835 R4 2.64216 -0.00228 0.00000 0.00758 0.00762 2.64978 R5 2.30548 0.00290 0.00000 -0.00023 -0.00023 2.30525 R6 2.85047 -0.01369 0.00000 -0.01185 -0.01173 2.83874 R7 2.10765 -0.01101 0.00000 -0.00839 -0.00839 2.09926 R8 2.83818 -0.05159 0.00000 -0.08212 -0.08243 2.75575 R9 4.89608 -0.03892 0.00000 -0.20579 -0.20583 4.69025 R10 2.10857 -0.01102 0.00000 -0.00912 -0.00912 2.09945 R11 4.57457 -0.04311 0.00000 0.08630 0.08618 4.66074 R12 2.10750 -0.00753 0.00000 -0.00574 -0.00574 2.10177 R13 2.88477 -0.02219 0.00000 -0.02572 -0.02511 2.85967 R14 2.78249 -0.04563 0.00000 -0.06768 -0.06726 2.71524 R15 2.10621 -0.00766 0.00000 -0.00462 -0.00462 2.10159 R16 2.87299 -0.02157 0.00000 -0.01250 -0.01295 2.86004 R17 2.76924 -0.04500 0.00000 -0.05308 -0.05341 2.71583 R18 2.11805 -0.00013 0.00000 0.00028 0.00028 2.11834 R19 2.11576 0.00034 0.00000 0.00195 0.00195 2.11772 R20 2.88366 0.00151 0.00000 0.00085 0.00108 2.88474 R21 2.11845 -0.00016 0.00000 -0.00001 -0.00001 2.11843 R22 2.11669 0.00032 0.00000 0.00106 0.00106 2.11775 R23 2.57256 0.02784 0.00000 0.02959 0.02971 2.60227 R24 2.06774 0.00090 0.00000 0.00182 0.00182 2.06956 R25 2.06753 0.00086 0.00000 0.00202 0.00202 2.06955 A1 2.01912 0.00032 0.00000 0.00582 0.00592 2.02505 A2 1.92949 -0.00197 0.00000 -0.00906 -0.00925 1.92023 A3 2.33449 0.00165 0.00000 0.00323 0.00332 2.33781 A4 1.90133 -0.01043 0.00000 -0.00967 -0.00980 1.89153 A5 2.02509 0.00047 0.00000 0.00011 0.00004 2.02513 A6 1.92998 -0.00187 0.00000 -0.00952 -0.00938 1.92059 A7 2.32794 0.00141 0.00000 0.00949 0.00942 2.33736 A8 1.92204 0.00930 0.00000 0.02798 0.02591 1.94795 A9 1.83372 0.00725 0.00000 0.01214 0.01254 1.84626 A10 1.80524 -0.01098 0.00000 -0.03553 -0.03620 1.76904 A11 1.96135 0.00288 0.00000 0.01564 0.01616 1.97751 A12 2.14294 -0.01283 0.00000 -0.06120 -0.06156 2.08138 A13 1.76892 0.00607 0.00000 0.04738 0.04774 1.81666 A14 1.82981 0.00698 0.00000 0.01598 0.01568 1.84549 A15 1.92653 0.00933 0.00000 0.02323 0.02227 1.94880 A16 1.79822 -0.01143 0.00000 -0.01889 -0.01866 1.77956 A17 1.95209 0.00274 0.00000 0.02425 0.02368 1.97577 A18 1.80730 0.00823 0.00000 -0.01933 -0.01974 1.78757 A19 2.12300 -0.01404 0.00000 -0.02390 -0.02326 2.09973 A20 1.75211 -0.00003 0.00000 0.01236 0.01318 1.76528 A21 2.14185 -0.01892 0.00000 -0.06339 -0.06298 2.07888 A22 1.74764 -0.00909 0.00000 -0.04557 -0.04521 1.70243 A23 1.94136 0.00741 0.00000 0.02277 0.02139 1.96274 A24 1.97122 0.00224 0.00000 0.02069 0.01929 1.99051 A25 1.90149 0.01613 0.00000 0.04749 0.04525 1.94674 A26 1.81159 0.00049 0.00000 -0.01775 -0.01811 1.79348 A27 2.08151 -0.01913 0.00000 -0.01793 -0.01767 2.06385 A28 1.69524 -0.00971 0.00000 -0.00695 -0.00621 1.68903 A29 1.95833 0.00751 0.00000 0.00551 0.00530 1.96363 A30 1.98295 0.00195 0.00000 0.00760 0.00750 1.99045 A31 1.92067 0.01564 0.00000 0.02627 0.02514 1.94581 A32 1.90591 0.00101 0.00000 0.00785 0.00760 1.91351 A33 1.89795 -0.00367 0.00000 -0.00728 -0.00731 1.89064 A34 1.93089 0.00175 0.00000 -0.00082 -0.00037 1.93052 A35 1.87880 0.00044 0.00000 -0.00062 -0.00053 1.87827 A36 1.93057 0.00128 0.00000 0.00080 0.00066 1.93124 A37 1.91866 -0.00093 0.00000 -0.00002 -0.00018 1.91848 A38 1.92122 0.00219 0.00000 0.01055 0.00989 1.93111 A39 1.91452 0.00066 0.00000 -0.00172 -0.00146 1.91306 A40 1.89606 -0.00358 0.00000 -0.00517 -0.00505 1.89100 A41 1.92848 0.00120 0.00000 0.00257 0.00282 1.93130 A42 1.92520 -0.00112 0.00000 -0.00726 -0.00713 1.91807 A43 1.87759 0.00053 0.00000 0.00062 0.00051 1.87810 A44 2.00097 0.00157 0.00000 0.00724 0.00693 2.00789 A45 2.09386 0.00017 0.00000 0.00829 0.00842 2.10228 A46 2.18836 -0.00174 0.00000 -0.01550 -0.01537 2.17299 A47 2.00043 0.00114 0.00000 0.00644 0.00684 2.00727 A48 2.09516 0.00030 0.00000 0.00778 0.00753 2.10269 A49 2.18759 -0.00144 0.00000 -0.01415 -0.01439 2.17319 D1 3.12357 -0.00149 0.00000 -0.00334 -0.00383 3.11974 D2 -0.03015 -0.00105 0.00000 -0.00411 -0.00440 -0.03454 D3 -2.09274 -0.01170 0.00000 -0.04282 -0.04402 -2.13676 D4 0.02317 0.00102 0.00000 -0.00195 -0.00183 0.02135 D5 1.87137 0.00615 0.00000 0.04106 0.04098 1.91235 D6 1.03373 -0.01117 0.00000 -0.04379 -0.04474 0.98899 D7 -3.13354 0.00155 0.00000 -0.00292 -0.00254 -3.13609 D8 -1.28535 0.00668 0.00000 0.04009 0.04027 -1.24508 D9 -3.13407 0.00126 0.00000 0.01295 0.01318 -3.12089 D10 0.02493 0.00090 0.00000 0.00905 0.00928 0.03421 D11 -0.00997 -0.00046 0.00000 -0.01019 -0.01048 -0.02045 D12 2.09499 0.01183 0.00000 0.04033 0.04054 2.13553 D13 -1.89608 -0.00766 0.00000 0.01222 0.01258 -1.88350 D14 -3.13004 -0.00088 0.00000 -0.01482 -0.01515 3.13800 D15 -1.02508 0.01142 0.00000 0.03569 0.03587 -0.98921 D16 1.26703 -0.00807 0.00000 0.00758 0.00791 1.27494 D17 -0.00766 -0.00034 0.00000 0.00699 0.00713 -0.00052 D18 -2.09560 -0.01728 0.00000 -0.04363 -0.04378 -2.13938 D19 1.87180 -0.00749 0.00000 -0.01503 -0.01508 1.85672 D20 2.08229 0.01704 0.00000 0.05703 0.05657 2.13885 D21 -0.00566 0.00010 0.00000 0.00641 0.00566 0.00000 D22 -2.32144 0.00989 0.00000 0.03501 0.03435 -2.28709 D23 -1.88253 0.00725 0.00000 0.02531 0.02539 -1.85714 D24 2.31272 -0.00970 0.00000 -0.02531 -0.02552 2.28719 D25 -0.00306 0.00009 0.00000 0.00329 0.00317 0.00011 D26 1.27213 -0.00533 0.00000 -0.02130 -0.02030 1.25182 D27 -0.92187 -0.00237 0.00000 -0.00069 -0.00025 -0.92212 D28 -2.97750 -0.00641 0.00000 -0.02022 -0.01898 -2.99649 D29 -0.91074 0.00165 0.00000 0.01888 0.01769 -0.89306 D30 -3.10474 0.00462 0.00000 0.03949 0.03775 -3.06699 D31 1.12281 0.00058 0.00000 0.01996 0.01901 1.14182 D32 -3.11401 0.00115 0.00000 -0.00356 -0.00343 -3.11744 D33 0.97518 0.00412 0.00000 0.01705 0.01663 0.99181 D34 -1.08045 0.00008 0.00000 -0.00248 -0.00211 -1.08256 D35 -1.26414 0.00542 0.00000 0.00680 0.00663 -1.25751 D36 0.89549 0.00314 0.00000 0.00753 0.00653 0.90202 D37 2.99783 0.00570 0.00000 -0.00539 -0.00416 2.99368 D38 3.11597 -0.00100 0.00000 0.00222 0.00200 3.11797 D39 -1.00759 -0.00328 0.00000 0.00295 0.00190 -1.00569 D40 1.09476 -0.00071 0.00000 -0.00997 -0.00879 1.08597 D41 0.90405 -0.00197 0.00000 0.00480 0.00459 0.90864 D42 3.06367 -0.00425 0.00000 0.00553 0.00449 3.06817 D43 -1.11716 -0.00168 0.00000 -0.00739 -0.00620 -1.12336 D44 -1.03141 -0.00029 0.00000 -0.02423 -0.02455 -1.05596 D45 -3.07702 0.00069 0.00000 -0.02377 -0.02400 -3.10102 D46 1.09736 0.00311 0.00000 -0.01858 -0.01890 1.07847 D47 1.03951 -0.00835 0.00000 -0.03538 -0.03593 1.00358 D48 -1.00610 -0.00737 0.00000 -0.03492 -0.03538 -1.04148 D49 -3.11490 -0.00496 0.00000 -0.02972 -0.03028 3.13801 D50 -3.05963 0.01119 0.00000 0.04087 0.04168 -3.01796 D51 1.17794 0.01217 0.00000 0.04134 0.04223 1.22016 D52 -0.93086 0.01459 0.00000 0.04653 0.04733 -0.88354 D53 -1.29483 0.00323 0.00000 0.03016 0.03056 -1.26426 D54 1.85170 0.00112 0.00000 0.01706 0.01731 1.86901 D55 3.13944 0.00704 0.00000 0.03225 0.03264 -3.11111 D56 0.00278 0.00493 0.00000 0.01916 0.01939 0.02217 D57 0.97294 -0.01610 0.00000 -0.04705 -0.04785 0.92508 D58 -2.16372 -0.01821 0.00000 -0.06014 -0.06111 -2.22483 D59 -1.01835 -0.00246 0.00000 -0.03165 -0.03178 -1.05013 D60 1.10721 0.00088 0.00000 -0.02274 -0.02276 1.08446 D61 -3.12805 -0.00018 0.00000 -0.02595 -0.02587 3.12927 D62 -3.14062 0.00579 0.00000 0.00317 0.00299 -3.13764 D63 -1.01506 0.00913 0.00000 0.01208 0.01201 -1.00305 D64 1.03286 0.00807 0.00000 0.00887 0.00890 1.04177 D65 0.91632 -0.01504 0.00000 -0.03209 -0.03229 0.88403 D66 3.04189 -0.01170 0.00000 -0.02318 -0.02327 3.01862 D67 -1.19338 -0.01276 0.00000 -0.02639 -0.02637 -1.21975 D68 1.21760 -0.00397 0.00000 0.02152 0.02171 1.23931 D69 -1.92698 -0.00169 0.00000 0.03215 0.03219 -1.89478 D70 3.11094 -0.00776 0.00000 0.00014 0.00022 3.11116 D71 -0.03363 -0.00548 0.00000 0.01077 0.01070 -0.02293 D72 -0.95973 0.01664 0.00000 0.03498 0.03506 -0.92467 D73 2.17888 0.01892 0.00000 0.04561 0.04554 2.22442 D74 0.01179 -0.00011 0.00000 -0.01284 -0.01254 -0.00075 D75 -2.10545 -0.00317 0.00000 -0.01933 -0.01918 -2.12464 D76 2.10391 -0.00387 0.00000 -0.01713 -0.01709 2.08682 D77 2.12602 0.00317 0.00000 -0.00297 -0.00275 2.12326 D78 0.00877 0.00012 0.00000 -0.00946 -0.00940 -0.00062 D79 -2.06505 -0.00058 0.00000 -0.00726 -0.00730 -2.07235 D80 -2.08466 0.00394 0.00000 -0.00325 -0.00311 -2.08777 D81 2.08129 0.00088 0.00000 -0.00974 -0.00975 2.07153 D82 0.00746 0.00018 0.00000 -0.00754 -0.00766 -0.00019 D83 -0.01312 0.00000 0.00000 0.01340 0.01304 -0.00008 D84 3.12324 0.00224 0.00000 0.02737 0.02697 -3.13297 D85 3.13164 -0.00243 0.00000 0.00205 0.00202 3.13366 D86 -0.01519 -0.00019 0.00000 0.01602 0.01596 0.00077 Item Value Threshold Converged? Maximum Force 0.051586 0.000450 NO RMS Force 0.011197 0.000300 NO Maximum Displacement 0.213645 0.001800 NO RMS Displacement 0.052735 0.001200 NO Predicted change in Energy=-3.358147D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.820305 -1.098821 -1.104899 2 8 0 -2.558999 0.038128 -0.747059 3 6 0 -1.821020 1.175456 -1.104905 4 8 0 -2.329292 2.250691 -0.833522 5 8 0 -2.327448 -2.174304 -0.832321 6 6 0 -0.541694 -0.690219 -1.778816 7 1 0 -0.456660 -1.129486 -2.795609 8 6 0 -0.541635 0.768059 -1.778544 9 1 0 -0.456492 1.205971 -2.796025 10 6 0 1.136932 1.298122 -0.051011 11 1 0 1.138233 2.409763 -0.086489 12 6 0 1.135730 -1.294713 -0.052251 13 1 0 1.136564 -2.406213 -0.089153 14 6 0 0.943294 0.764773 1.351854 15 1 0 -0.016127 1.159973 1.776017 16 1 0 1.779927 1.146262 1.992450 17 6 0 0.943220 -0.761768 1.351134 18 1 0 -0.015997 -1.157359 1.775531 19 1 0 1.780077 -1.143515 1.991314 20 6 0 2.267881 -0.686616 -0.695573 21 6 0 2.268592 0.690443 -0.694892 22 1 0 3.049467 1.310799 -1.147398 23 1 0 3.048578 -1.307151 -1.148157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.402273 0.000000 3 C 2.274277 1.402205 0.000000 4 O 3.398815 2.226135 1.219885 0.000000 5 O 1.219900 2.226150 3.398774 4.424996 0.000000 6 C 1.501988 2.380028 2.360419 3.569040 2.507444 7 H 2.172319 3.159068 3.167446 4.333836 2.906198 8 C 2.360939 2.380444 1.502194 2.507386 3.569588 9 H 3.167326 3.159533 2.173190 2.906930 4.333920 10 C 3.949844 3.966355 3.142487 3.678916 4.966903 11 H 4.701092 4.441906 3.364204 3.550647 5.794901 12 C 3.143976 3.988765 3.994019 5.018631 3.657293 13 H 3.388818 4.479378 4.754725 5.852607 3.550416 14 C 4.140785 4.147228 3.720989 4.206381 4.909842 15 H 4.081284 3.753751 3.399646 3.653778 4.823177 16 H 5.253155 5.249680 4.749871 5.107990 5.989659 17 C 3.712516 4.160262 4.174445 4.955499 4.178517 18 H 3.399387 3.776176 4.122747 4.875787 3.630135 19 H 4.748819 5.265220 5.285083 6.032185 5.089912 20 C 4.129252 4.881257 4.511538 5.457180 4.832076 21 C 4.482037 4.871742 4.138633 4.857380 5.417494 22 H 5.433484 5.764967 4.872552 5.469274 6.415327 23 H 4.873531 5.780621 5.466096 6.455907 5.454664 6 7 8 9 10 6 C 0.000000 7 H 1.110880 0.000000 8 C 1.458278 2.154604 0.000000 9 H 2.153488 2.335456 1.110983 0.000000 10 C 3.123555 3.995702 2.466359 3.175310 0.000000 11 H 3.911012 4.733846 2.894857 3.366578 1.112207 12 C 2.481973 3.176322 3.169963 4.039416 2.592836 13 H 2.935327 3.390178 3.968173 4.786737 3.704532 14 C 3.758096 4.769648 3.464739 4.399881 1.513271 15 H 4.041815 5.131808 3.614507 4.593430 2.164870 16 H 4.794271 5.753856 4.444444 5.285321 2.147612 17 C 3.465065 4.392079 3.786826 4.798970 2.499337 18 H 3.623253 4.592416 4.076147 5.165122 3.270304 19 H 4.450840 5.283732 4.822478 5.782814 3.247510 20 C 3.011169 3.468344 3.343993 3.926320 2.373540 21 C 3.313431 3.892577 3.012923 3.479456 1.436841 22 H 4.159230 4.578703 3.686316 3.875655 2.204543 23 H 3.697078 3.877159 4.194463 4.617009 3.412561 11 12 13 14 15 11 H 0.000000 12 C 3.704634 0.000000 13 H 4.815977 1.112113 0.000000 14 C 2.193815 2.500005 3.488411 0.000000 15 H 2.522589 3.270293 4.186315 1.120975 0.000000 16 H 2.515987 3.248715 4.167381 1.120648 1.809099 17 C 3.487606 1.513466 2.194540 1.526541 2.189511 18 H 4.186135 2.164747 2.522911 2.189596 2.317331 19 H 4.165935 2.148069 2.517312 2.179605 2.928951 20 C 3.351813 1.437153 2.145842 2.837784 3.838664 21 C 2.145676 2.374280 3.352266 2.439490 3.397910 22 H 2.446642 3.413272 4.312223 3.313664 4.238746 23 H 4.311845 2.204576 2.446473 3.869774 4.902031 16 17 18 19 20 16 H 0.000000 17 C 2.179895 0.000000 18 H 2.929004 1.121027 0.000000 19 H 2.289778 1.120665 1.809043 0.000000 20 C 3.289834 2.439136 3.397654 2.768767 0.000000 21 C 2.769182 2.837561 3.838842 3.289035 1.377059 22 H 3.390788 3.869686 4.902284 4.181689 2.191961 23 H 4.182359 3.313070 4.238162 3.390008 1.095164 21 22 23 21 C 0.000000 22 H 1.095157 0.000000 23 H 2.191850 2.617951 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 1.664334 1.151308 -0.089945 2 8 0 2.277053 0.028517 0.484760 3 6 0 1.708053 -1.122521 -0.078739 4 8 0 2.127387 -2.187991 0.342038 5 8 0 2.041524 2.236123 0.321223 6 6 0 0.665652 0.718723 -1.125065 7 1 0 0.891768 1.157543 -2.120234 8 6 0 0.693108 -0.739278 -1.117777 9 1 0 0.935932 -1.177470 -2.109395 10 6 0 -1.428014 -1.304154 0.006805 11 1 0 -1.397214 -2.415563 -0.021957 12 6 0 -1.475553 1.288211 -0.006531 13 1 0 -1.485937 2.399530 -0.047244 14 6 0 -1.689005 -0.768919 1.397990 15 1 0 -0.901077 -1.145885 2.100593 16 1 0 -2.675648 -1.167457 1.749492 17 6 0 -1.717599 0.757333 1.389951 18 1 0 -0.944902 1.171002 2.088893 19 1 0 -2.718769 1.121883 1.737301 20 6 0 -2.340730 0.658985 -0.966194 21 6 0 -2.315558 -0.717826 -0.959113 22 1 0 -2.905766 -1.352707 -1.628403 23 1 0 -2.954227 1.264762 -1.641500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1889952 0.6961223 0.5746202 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 452.8222727031 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.005782 -0.005266 -0.001723 Ang= 0.92 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) = 0.622036187815E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-08 -V/T= 1.0013 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 0.019755420 -0.004603600 0.008548881 2 8 -0.001122761 0.000129523 0.001621847 3 6 0.019632512 0.004618977 0.008737314 4 8 -0.001678696 0.001281113 -0.000561599 5 8 -0.001757530 -0.001295225 -0.000546208 6 6 -0.021718395 0.051504904 0.001806498 7 1 0.024492539 -0.013076602 0.015897879 8 6 -0.020536990 -0.053845175 0.002892757 9 1 0.024640935 0.013237690 0.016057004 10 6 0.057468320 0.016596144 0.002331187 11 1 -0.014922496 -0.005402178 -0.007398408 12 6 0.058136615 -0.014145768 0.002724825 13 1 -0.015360419 0.005512989 -0.007643791 14 6 -0.027257454 -0.008328677 -0.021918795 15 1 0.000162941 -0.000813508 0.000983227 16 1 0.000856614 0.002256351 -0.001805493 17 6 -0.027204195 0.008076323 -0.021814851 18 1 0.000171848 0.000827728 0.000968632 19 1 0.000857945 -0.002282453 -0.001813733 20 6 -0.034457062 -0.025340800 0.008918743 21 6 -0.034107783 0.025085734 0.008875869 22 1 -0.003019657 -0.000913291 -0.008388149 23 1 -0.003032253 0.000919802 -0.008473636 ------------------------------------------------------------------- Cartesian Forces: Max 0.058136615 RMS 0.018588915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033065620 RMS 0.008854909 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 --- -0.11833 -0.01702 0.00043 0.00195 0.00637 Eigenvalues --- 0.00662 0.01035 0.01078 0.01306 0.01562 Eigenvalues --- 0.01601 0.01751 0.01930 0.02010 0.02095 Eigenvalues --- 0.02773 0.02929 0.03262 0.03427 0.03591 Eigenvalues --- 0.03606 0.03630 0.03773 0.03806 0.04010 Eigenvalues --- 0.04421 0.05373 0.06595 0.06981 0.07123 Eigenvalues --- 0.08137 0.09483 0.09899 0.10156 0.10794 Eigenvalues --- 0.12512 0.14606 0.15717 0.15954 0.18977 Eigenvalues --- 0.25640 0.27252 0.28780 0.28842 0.29020 Eigenvalues --- 0.31934 0.32136 0.32231 0.32554 0.32660 Eigenvalues --- 0.32700 0.33538 0.36179 0.36619 0.36934 Eigenvalues --- 0.37985 0.38318 0.40687 0.42337 0.56617 Eigenvalues --- 0.69633 1.18704 1.19394 Eigenvectors required to have negative eigenvalues: R9 R11 R8 R17 R14 1 0.64785 0.63503 -0.19981 -0.14850 -0.14756 R23 A28 A22 D54 D69 1 0.09839 -0.06468 -0.06223 -0.06146 0.05690 RFO step: Lambda0=7.420566958D-04 Lambda=-8.20079981D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.369 Iteration 1 RMS(Cart)= 0.05535116 RMS(Int)= 0.00127799 Iteration 2 RMS(Cart)= 0.00142211 RMS(Int)= 0.00068074 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00068074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64991 0.00004 0.00000 0.00853 0.00848 2.65839 R2 2.30528 0.00175 0.00000 -0.00041 -0.00041 2.30487 R3 2.83835 -0.00911 0.00000 -0.01180 -0.01164 2.82670 R4 2.64978 -0.00008 0.00000 0.00009 -0.00011 2.64967 R5 2.30525 0.00170 0.00000 -0.00033 -0.00033 2.30492 R6 2.83874 -0.00901 0.00000 -0.00204 -0.00212 2.83662 R7 2.09926 -0.00751 0.00000 -0.00924 -0.00924 2.09002 R8 2.75575 -0.03173 0.00000 -0.04735 -0.04765 2.70810 R9 4.69025 -0.03269 0.00000 0.10634 0.10632 4.79657 R10 2.09945 -0.00760 0.00000 -0.00839 -0.00839 2.09106 R11 4.66074 -0.03307 0.00000 -0.19942 -0.19962 4.46113 R12 2.10177 -0.00518 0.00000 -0.00394 -0.00394 2.09782 R13 2.85967 -0.01464 0.00000 -0.01073 -0.01123 2.84844 R14 2.71524 -0.02959 0.00000 -0.03728 -0.03755 2.67768 R15 2.10159 -0.00527 0.00000 -0.00541 -0.00541 2.09618 R16 2.86004 -0.01459 0.00000 -0.02152 -0.02077 2.83927 R17 2.71583 -0.02968 0.00000 -0.05046 -0.05010 2.66573 R18 2.11834 -0.00005 0.00000 0.00011 0.00011 2.11844 R19 2.11772 0.00038 0.00000 0.00160 0.00160 2.11932 R20 2.88474 0.00201 0.00000 -0.00004 0.00031 2.88505 R21 2.11843 -0.00007 0.00000 0.00040 0.00040 2.11883 R22 2.11775 0.00038 0.00000 0.00243 0.00243 2.12018 R23 2.60227 0.02420 0.00000 0.02961 0.02971 2.63198 R24 2.06956 0.00082 0.00000 0.00176 0.00176 2.07132 R25 2.06955 0.00080 0.00000 0.00148 0.00148 2.07102 A1 2.02505 0.00053 0.00000 -0.00158 -0.00170 2.02334 A2 1.92023 -0.00226 0.00000 -0.00808 -0.00784 1.91239 A3 2.33781 0.00173 0.00000 0.00974 0.00961 2.34742 A4 1.89153 -0.00579 0.00000 -0.00363 -0.00383 1.88770 A5 2.02513 0.00054 0.00000 0.00504 0.00510 2.03023 A6 1.92059 -0.00213 0.00000 -0.00790 -0.00802 1.91258 A7 2.33736 0.00160 0.00000 0.00287 0.00293 2.34028 A8 1.94795 0.00789 0.00000 0.02900 0.02767 1.97562 A9 1.84626 0.00517 0.00000 0.01128 0.01086 1.85711 A10 1.76904 -0.00956 0.00000 -0.01787 -0.01779 1.75126 A11 1.97751 0.00444 0.00000 0.03462 0.03361 2.01111 A12 2.08138 -0.01291 0.00000 -0.03343 -0.03241 2.04897 A13 1.81666 0.00532 0.00000 -0.02638 -0.02686 1.78980 A14 1.84549 0.00494 0.00000 0.00792 0.00831 1.85380 A15 1.94880 0.00816 0.00000 0.03267 0.02974 1.97854 A16 1.77956 -0.00944 0.00000 -0.03726 -0.03771 1.74185 A17 1.97577 0.00416 0.00000 0.02677 0.02744 2.00322 A18 1.78757 0.00596 0.00000 0.04891 0.04908 1.83664 A19 2.09973 -0.01320 0.00000 -0.07608 -0.07639 2.02335 A20 1.76528 0.00000 0.00000 -0.02142 -0.02181 1.74347 A21 2.07888 -0.01680 0.00000 -0.02456 -0.02426 2.05462 A22 1.70243 -0.00830 0.00000 -0.00785 -0.00690 1.69553 A23 1.96274 0.00592 0.00000 0.00648 0.00603 1.96877 A24 1.99051 0.00225 0.00000 0.01322 0.01300 2.00351 A25 1.94674 0.01329 0.00000 0.02793 0.02651 1.97325 A26 1.79348 -0.00046 0.00000 0.00972 0.01032 1.80379 A27 2.06385 -0.01644 0.00000 -0.06960 -0.06890 1.99495 A28 1.68903 -0.00814 0.00000 -0.04807 -0.04723 1.64181 A29 1.96363 0.00610 0.00000 0.02281 0.02091 1.98454 A30 1.99045 0.00227 0.00000 0.02448 0.02281 2.01326 A31 1.94581 0.01309 0.00000 0.04673 0.04373 1.98954 A32 1.91351 0.00082 0.00000 -0.00057 -0.00022 1.91329 A33 1.89064 -0.00330 0.00000 -0.00741 -0.00725 1.88338 A34 1.93052 0.00234 0.00000 0.01359 0.01269 1.94321 A35 1.87827 0.00041 0.00000 0.00008 -0.00006 1.87821 A36 1.93124 0.00073 0.00000 0.00188 0.00222 1.93346 A37 1.91848 -0.00114 0.00000 -0.00819 -0.00804 1.91045 A38 1.93111 0.00245 0.00000 0.00490 0.00532 1.93643 A39 1.91306 0.00064 0.00000 0.00707 0.00677 1.91983 A40 1.89100 -0.00320 0.00000 -0.00946 -0.00943 1.88157 A41 1.93130 0.00076 0.00000 -0.00020 -0.00028 1.93102 A42 1.91807 -0.00122 0.00000 -0.00192 -0.00214 1.91593 A43 1.87810 0.00042 0.00000 -0.00072 -0.00064 1.87746 A44 2.00789 0.00123 0.00000 0.00974 0.00994 2.01783 A45 2.10228 0.00104 0.00000 0.00772 0.00755 2.10983 A46 2.17299 -0.00229 0.00000 -0.01757 -0.01772 2.15527 A47 2.00727 0.00097 0.00000 0.00878 0.00838 2.01564 A48 2.10269 0.00115 0.00000 0.00894 0.00911 2.11180 A49 2.17319 -0.00214 0.00000 -0.01783 -0.01767 2.15552 D1 3.11974 -0.00229 0.00000 -0.01821 -0.01848 3.10126 D2 -0.03454 -0.00169 0.00000 -0.01287 -0.01317 -0.04771 D3 -2.13676 -0.01246 0.00000 -0.05445 -0.05466 -2.19143 D4 0.02135 0.00121 0.00000 0.01322 0.01350 0.03484 D5 1.91235 0.00507 0.00000 -0.01842 -0.01882 1.89353 D6 0.98899 -0.01174 0.00000 -0.04795 -0.04812 0.94087 D7 -3.13609 0.00193 0.00000 0.01972 0.02004 -3.11605 D8 -1.24508 0.00579 0.00000 -0.01192 -0.01228 -1.25736 D9 -3.12089 0.00212 0.00000 0.00818 0.00875 -3.11214 D10 0.03421 0.00163 0.00000 0.00756 0.00789 0.04209 D11 -0.02045 -0.00104 0.00000 0.00058 0.00040 -0.02005 D12 2.13553 0.01227 0.00000 0.05848 0.05999 2.19552 D13 -1.88350 -0.00563 0.00000 -0.04147 -0.04142 -1.92492 D14 3.13800 -0.00163 0.00000 -0.00019 -0.00068 3.13731 D15 -0.98921 0.01168 0.00000 0.05771 0.05891 -0.93030 D16 1.27494 -0.00621 0.00000 -0.04224 -0.04250 1.23245 D17 -0.00052 -0.00010 0.00000 -0.00807 -0.00818 -0.00871 D18 -2.13938 -0.01620 0.00000 -0.07051 -0.07001 -2.20939 D19 1.85672 -0.00666 0.00000 -0.02848 -0.02860 1.82812 D20 2.13885 0.01604 0.00000 0.05708 0.05749 2.19634 D21 0.00000 -0.00006 0.00000 -0.00537 -0.00434 -0.00434 D22 -2.28709 0.00948 0.00000 0.03667 0.03707 -2.25001 D23 -1.85714 0.00662 0.00000 0.01732 0.01750 -1.83963 D24 2.28719 -0.00948 0.00000 -0.04512 -0.04432 2.24287 D25 0.00011 0.00006 0.00000 -0.00308 -0.00291 -0.00280 D26 1.25182 -0.00387 0.00000 -0.00390 -0.00382 1.24800 D27 -0.92212 -0.00086 0.00000 0.00335 0.00428 -0.91783 D28 -2.99649 -0.00414 0.00000 0.00927 0.00790 -2.98859 D29 -0.89306 0.00129 0.00000 -0.00709 -0.00673 -0.89978 D30 -3.06699 0.00430 0.00000 0.00016 0.00138 -3.06561 D31 1.14182 0.00103 0.00000 0.00609 0.00500 1.14682 D32 -3.11744 0.00007 0.00000 -0.00582 -0.00565 -3.12309 D33 0.99181 0.00308 0.00000 0.00144 0.00246 0.99427 D34 -1.08256 -0.00020 0.00000 0.00736 0.00607 -1.07649 D35 -1.25751 0.00408 0.00000 0.01888 0.01768 -1.23983 D36 0.90202 0.00154 0.00000 -0.00482 -0.00529 0.89673 D37 2.99368 0.00410 0.00000 0.01253 0.01115 3.00482 D38 3.11797 -0.00008 0.00000 0.00713 0.00690 3.12487 D39 -1.00569 -0.00263 0.00000 -0.01657 -0.01606 -1.02175 D40 1.08597 -0.00007 0.00000 0.00078 0.00037 1.08634 D41 0.90864 -0.00169 0.00000 -0.01894 -0.01737 0.89127 D42 3.06817 -0.00424 0.00000 -0.04264 -0.04033 3.02783 D43 -1.12336 -0.00168 0.00000 -0.02529 -0.02390 -1.14726 D44 -1.05596 -0.00064 0.00000 0.02635 0.02634 -1.02961 D45 -3.10102 0.00030 0.00000 0.03080 0.03065 -3.07036 D46 1.07847 0.00237 0.00000 0.03730 0.03749 1.11596 D47 1.00358 -0.00844 0.00000 -0.01638 -0.01628 0.98731 D48 -1.04148 -0.00750 0.00000 -0.01194 -0.01197 -1.05345 D49 3.13801 -0.00543 0.00000 -0.00543 -0.00513 3.13287 D50 -3.01796 0.01118 0.00000 0.03146 0.03161 -2.98635 D51 1.22016 0.01212 0.00000 0.03591 0.03592 1.25608 D52 -0.88354 0.01418 0.00000 0.04241 0.04275 -0.84079 D53 -1.26426 0.00256 0.00000 -0.02529 -0.02543 -1.28969 D54 1.86901 0.00051 0.00000 -0.03868 -0.03866 1.83035 D55 -3.11111 0.00612 0.00000 -0.00072 -0.00068 -3.11179 D56 0.02217 0.00407 0.00000 -0.01411 -0.01391 0.00826 D57 0.92508 -0.01589 0.00000 -0.04601 -0.04610 0.87898 D58 -2.22483 -0.01794 0.00000 -0.05939 -0.05933 -2.28416 D59 -1.05013 -0.00273 0.00000 0.01383 0.01402 -1.03611 D60 1.08446 0.00027 0.00000 0.02155 0.02184 1.10629 D61 3.12927 -0.00069 0.00000 0.01920 0.01941 -3.13451 D62 -3.13764 0.00555 0.00000 0.03538 0.03581 -3.10183 D63 -1.00305 0.00855 0.00000 0.04310 0.04362 -0.95943 D64 1.04177 0.00759 0.00000 0.04076 0.04119 1.08296 D65 0.88403 -0.01407 0.00000 -0.05815 -0.05910 0.82493 D66 3.01862 -0.01107 0.00000 -0.05043 -0.05129 2.96733 D67 -1.21975 -0.01203 0.00000 -0.05277 -0.05372 -1.27347 D68 1.23931 -0.00217 0.00000 -0.02641 -0.02671 1.21260 D69 -1.89478 -0.00013 0.00000 -0.01052 -0.01063 -1.90541 D70 3.11116 -0.00619 0.00000 -0.03326 -0.03370 3.07746 D71 -0.02293 -0.00415 0.00000 -0.01737 -0.01762 -0.04055 D72 -0.92467 0.01589 0.00000 0.06119 0.06210 -0.86258 D73 2.22442 0.01793 0.00000 0.07707 0.07818 2.30260 D74 -0.00075 -0.00014 0.00000 0.01194 0.01156 0.01080 D75 -2.12464 -0.00312 0.00000 -0.00017 -0.00047 -2.12510 D76 2.08682 -0.00335 0.00000 0.00206 0.00183 2.08865 D77 2.12326 0.00296 0.00000 0.02167 0.02151 2.14477 D78 -0.00062 -0.00002 0.00000 0.00956 0.00948 0.00886 D79 -2.07235 -0.00024 0.00000 0.01179 0.01178 -2.06057 D80 -2.08777 0.00320 0.00000 0.01779 0.01776 -2.07000 D81 2.07153 0.00022 0.00000 0.00568 0.00574 2.07727 D82 -0.00019 -0.00001 0.00000 0.00791 0.00804 0.00784 D83 -0.00008 0.00003 0.00000 -0.01366 -0.01315 -0.01323 D84 -3.13297 0.00215 0.00000 0.00019 0.00030 -3.13267 D85 3.13366 -0.00209 0.00000 -0.03015 -0.02957 3.10409 D86 0.00077 0.00003 0.00000 -0.01629 -0.01612 -0.01535 Item Value Threshold Converged? Maximum Force 0.033066 0.000450 NO RMS Force 0.008855 0.000300 NO Maximum Displacement 0.215944 0.001800 NO RMS Displacement 0.055744 0.001200 NO Predicted change in Energy=-2.981305D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.792051 -1.090205 -1.089120 2 8 0 -2.504929 0.054913 -0.689763 3 6 0 -1.745526 1.183281 -1.030503 4 8 0 -2.215020 2.265237 -0.719626 5 8 0 -2.308807 -2.161396 -0.818671 6 6 0 -0.531891 -0.679466 -1.782512 7 1 0 -0.423647 -1.124591 -2.789173 8 6 0 -0.495199 0.752518 -1.740679 9 1 0 -0.358180 1.241793 -2.723671 10 6 0 1.107439 1.283941 -0.090779 11 1 0 1.076928 2.392305 -0.145221 12 6 0 1.184912 -1.326573 -0.028523 13 1 0 1.181665 -2.435259 -0.063744 14 6 0 0.877599 0.761034 1.304136 15 1 0 -0.101413 1.144192 1.693284 16 1 0 1.687940 1.169158 1.963325 17 6 0 0.914246 -0.764844 1.338457 18 1 0 -0.050291 -1.174474 1.737260 19 1 0 1.736140 -1.109566 2.019944 20 6 0 2.256288 -0.703993 -0.702659 21 6 0 2.222831 0.688118 -0.730072 22 1 0 2.984265 1.301899 -1.224615 23 1 0 3.039526 -1.299749 -1.185398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406761 0.000000 3 C 2.274717 1.402145 0.000000 4 O 3.402120 2.229456 1.219712 0.000000 5 O 1.219685 2.228700 3.398385 4.428734 0.000000 6 C 1.495828 2.371981 2.346967 3.554424 2.506499 7 H 2.182635 3.182843 3.188504 4.356946 2.917478 8 C 2.345630 2.372781 1.501074 2.507719 3.553895 9 H 3.188410 3.186534 2.189743 2.917446 4.360696 10 C 3.878181 3.862447 3.005432 3.520955 4.906211 11 H 4.609757 4.311569 3.195576 3.344100 5.714274 12 C 3.169076 3.995081 3.986327 4.993822 3.677953 13 H 3.421045 4.492642 4.753620 5.836292 3.581663 14 C 4.035069 3.989453 3.536893 3.990305 4.816647 15 H 3.948741 3.555606 3.181769 3.397972 4.702065 16 H 5.150968 5.085329 4.555425 4.861349 5.899667 17 C 3.650072 4.059118 4.059747 4.817613 4.122090 18 H 3.321031 3.664298 4.011651 4.749100 3.550731 19 H 4.702636 5.165772 5.165692 5.874198 5.052295 20 C 4.085041 4.821338 4.436643 5.367422 4.793493 21 C 4.405749 4.770146 4.010399 4.709770 5.353814 22 H 5.343567 5.654405 4.735258 5.311835 6.338440 23 H 4.837077 5.729027 5.393158 6.366814 5.429696 6 7 8 9 10 6 C 0.000000 7 H 1.105993 0.000000 8 C 1.433065 2.151278 0.000000 9 H 2.146437 2.368195 1.106544 0.000000 10 C 3.066648 3.927669 2.360726 3.013626 0.000000 11 H 3.834684 4.648738 2.775963 3.167273 1.110120 12 C 2.538235 3.201476 3.174409 4.030070 2.612405 13 H 2.995537 3.423864 3.973148 4.792394 3.720038 14 C 3.686339 4.690842 3.339991 4.240461 1.507330 15 H 3.948696 5.034246 3.478588 4.425489 2.159567 16 H 4.730365 5.683865 4.319644 5.114667 2.137638 17 C 3.440792 4.353930 3.710795 4.706012 2.505505 18 H 3.586888 4.542079 4.000912 5.082622 3.275037 19 H 4.448328 5.271861 4.752737 5.693589 3.252582 20 C 2.990089 3.422353 3.281706 3.834843 2.376160 21 C 3.250602 3.811779 2.900545 3.307962 1.416969 22 H 4.074360 4.466493 3.560170 3.663703 2.192803 23 H 3.673733 3.820516 4.124853 4.513327 3.406847 11 12 13 14 15 11 H 0.000000 12 C 3.722276 0.000000 13 H 4.829387 1.109250 0.000000 14 C 2.191213 2.495701 3.489962 0.000000 15 H 2.515228 3.274741 4.188783 1.121031 0.000000 16 H 2.513044 3.232517 4.166190 1.121494 1.809787 17 C 3.492185 1.502476 2.197264 1.526703 2.191320 18 H 4.187633 2.160289 2.520101 2.189695 2.319646 19 H 4.169605 2.132407 2.531138 2.179132 2.926215 20 C 3.359865 1.410643 2.135488 2.841534 3.836025 21 C 2.135275 2.372431 3.359092 2.439870 3.388623 22 H 2.447858 3.402525 4.308519 3.335439 4.249754 23 H 4.308715 2.186018 2.449314 3.888256 4.911737 16 17 18 19 20 16 H 0.000000 17 C 2.174724 0.000000 18 H 2.926630 1.121236 0.000000 19 H 2.279937 1.121949 1.809823 0.000000 20 C 3.307444 2.443550 3.390408 2.801358 0.000000 21 C 2.787811 2.846455 3.837194 3.321313 1.392783 22 H 3.443985 3.889183 4.910566 4.230856 2.196814 23 H 4.223357 3.342572 4.254949 3.465429 1.096095 21 22 23 21 C 0.000000 22 H 1.095939 0.000000 23 H 2.196800 2.602531 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 1.644549 1.151250 -0.110165 2 8 0 2.237445 0.013711 0.467290 3 6 0 1.635978 -1.123367 -0.090655 4 8 0 2.020204 -2.201015 0.332126 5 8 0 2.035581 2.227635 0.309502 6 6 0 0.649544 0.727695 -1.143639 7 1 0 0.827546 1.187161 -2.133803 8 6 0 0.635652 -0.705226 -1.128793 9 1 0 0.801018 -1.180803 -2.114146 10 6 0 -1.363753 -1.294643 -0.020645 11 1 0 -1.292965 -2.401163 -0.075132 12 6 0 -1.516716 1.312505 0.042932 13 1 0 -1.529212 2.421476 0.021424 14 6 0 -1.560552 -0.790433 1.386156 15 1 0 -0.727817 -1.160945 2.038831 16 1 0 -2.517500 -1.224953 1.777551 17 6 0 -1.641097 0.733678 1.423846 18 1 0 -0.843472 1.155260 2.089604 19 1 0 -2.633096 1.051171 1.840864 20 6 0 -2.331755 0.680510 -0.919464 21 6 0 -2.259379 -0.710054 -0.950112 22 1 0 -2.830169 -1.330217 -1.650596 23 1 0 -2.954994 1.268877 -1.602708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1869084 0.7261657 0.5946431 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 455.7077392416 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.005609 -0.007006 0.000993 Ang= -1.03 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) = 0.336340653955E-01 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 1.0007 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 0.015849486 -0.005131257 0.009353773 2 8 -0.000733501 -0.000007217 0.001789985 3 6 0.015429515 0.003643512 0.009259755 4 8 -0.001481052 0.000996186 -0.000706655 5 8 -0.001689528 -0.000738752 -0.000928021 6 6 -0.021682874 0.038908464 -0.002650855 7 1 0.022783420 -0.013527888 0.014027635 8 6 -0.020551120 -0.038100816 -0.002547878 9 1 0.022898650 0.012232548 0.014888989 10 6 0.048012702 0.019239019 0.004453798 11 1 -0.013239006 -0.003965144 -0.006149556 12 6 0.049526532 -0.015633049 0.007139934 13 1 -0.014111522 0.003606125 -0.006473796 14 6 -0.023957991 -0.008656189 -0.017091969 15 1 -0.000034962 -0.001057331 0.001043296 16 1 0.000481133 0.002245334 -0.001231407 17 6 -0.024517426 0.007850081 -0.017922018 18 1 0.000068298 0.000797729 0.000874726 19 1 0.000521412 -0.001928643 -0.001008413 20 6 -0.023056144 -0.014445403 0.005127049 21 6 -0.023844356 0.014036692 0.005248727 22 1 -0.003271959 -0.001465064 -0.008179590 23 1 -0.003399707 0.001101061 -0.008317509 ------------------------------------------------------------------- Cartesian Forces: Max 0.049526532 RMS 0.015212487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025509759 RMS 0.006940986 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 --- -0.11764 -0.01228 0.00044 0.00196 0.00637 Eigenvalues --- 0.00666 0.01034 0.01076 0.01339 0.01561 Eigenvalues --- 0.01585 0.01834 0.01925 0.02007 0.02161 Eigenvalues --- 0.02763 0.02920 0.03267 0.03418 0.03581 Eigenvalues --- 0.03605 0.03627 0.03770 0.03803 0.04001 Eigenvalues --- 0.04405 0.05307 0.06593 0.06979 0.07121 Eigenvalues --- 0.08136 0.09488 0.09918 0.10145 0.10773 Eigenvalues --- 0.12491 0.14592 0.15815 0.15926 0.19104 Eigenvalues --- 0.25914 0.27245 0.28752 0.28867 0.29019 Eigenvalues --- 0.31967 0.32136 0.32230 0.32570 0.32661 Eigenvalues --- 0.32733 0.33537 0.36209 0.36618 0.36923 Eigenvalues --- 0.37985 0.38506 0.40683 0.42575 0.56645 Eigenvalues --- 0.69697 1.18704 1.19393 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R14 R17 1 -0.65097 -0.63936 0.19839 0.14419 0.14261 R23 A22 A28 D54 D69 1 -0.09852 0.06057 0.05999 0.05983 -0.05713 RFO step: Lambda0=7.225912196D-04 Lambda=-6.47839669D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.372 Iteration 1 RMS(Cart)= 0.05666469 RMS(Int)= 0.00137392 Iteration 2 RMS(Cart)= 0.00149677 RMS(Int)= 0.00075519 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00075519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65839 0.00064 0.00000 -0.00057 -0.00086 2.65753 R2 2.30487 0.00116 0.00000 -0.00038 -0.00038 2.30449 R3 2.82670 -0.00576 0.00000 -0.00088 -0.00092 2.82578 R4 2.64967 0.00063 0.00000 0.00764 0.00752 2.65719 R5 2.30492 0.00127 0.00000 -0.00038 -0.00038 2.30454 R6 2.83662 -0.00558 0.00000 -0.01038 -0.01019 2.82643 R7 2.09002 -0.00509 0.00000 -0.00807 -0.00807 2.08195 R8 2.70810 -0.01990 0.00000 -0.03015 -0.03044 2.67766 R9 4.79657 -0.02460 0.00000 -0.19597 -0.19639 4.60018 R10 2.09106 -0.00498 0.00000 -0.00881 -0.00881 2.08225 R11 4.46113 -0.02551 0.00000 0.11352 0.11367 4.57480 R12 2.09782 -0.00329 0.00000 -0.00497 -0.00497 2.09285 R13 2.84844 -0.00950 0.00000 -0.01852 -0.01767 2.83077 R14 2.67768 -0.01805 0.00000 -0.03725 -0.03681 2.64087 R15 2.09618 -0.00336 0.00000 -0.00370 -0.00370 2.09248 R16 2.83927 -0.00877 0.00000 -0.00705 -0.00764 2.83163 R17 2.66573 -0.01687 0.00000 -0.02329 -0.02356 2.64217 R18 2.11844 0.00003 0.00000 0.00060 0.00060 2.11904 R19 2.11932 0.00044 0.00000 0.00252 0.00252 2.12184 R20 2.88505 0.00160 0.00000 -0.00099 -0.00063 2.88442 R21 2.11883 -0.00004 0.00000 0.00022 0.00022 2.11905 R22 2.12018 0.00036 0.00000 0.00157 0.00157 2.12174 R23 2.63198 0.01721 0.00000 0.02433 0.02452 2.65650 R24 2.07132 0.00064 0.00000 0.00111 0.00111 2.07243 R25 2.07102 0.00060 0.00000 0.00132 0.00132 2.07234 A1 2.02334 0.00027 0.00000 0.00418 0.00421 2.02755 A2 1.91239 -0.00175 0.00000 -0.00621 -0.00624 1.90615 A3 2.34742 0.00149 0.00000 0.00203 0.00205 2.34947 A4 1.88770 -0.00353 0.00000 -0.00173 -0.00198 1.88572 A5 2.03023 0.00038 0.00000 -0.00218 -0.00234 2.02789 A6 1.91258 -0.00166 0.00000 -0.00602 -0.00571 1.90687 A7 2.34028 0.00129 0.00000 0.00828 0.00812 2.34840 A8 1.97562 0.00649 0.00000 0.03401 0.03038 2.00600 A9 1.85711 0.00355 0.00000 0.00535 0.00569 1.86281 A10 1.75126 -0.00759 0.00000 -0.03864 -0.03885 1.71241 A11 2.01111 0.00463 0.00000 0.03484 0.03536 2.04648 A12 2.04897 -0.01154 0.00000 -0.08503 -0.08512 1.96385 A13 1.78980 0.00374 0.00000 0.04627 0.04620 1.83601 A14 1.85380 0.00330 0.00000 0.00807 0.00757 1.86136 A15 1.97854 0.00637 0.00000 0.03107 0.02924 2.00779 A16 1.74185 -0.00774 0.00000 -0.02011 -0.02020 1.72165 A17 2.00322 0.00480 0.00000 0.04211 0.04073 2.04395 A18 1.83664 0.00489 0.00000 -0.02409 -0.02440 1.81224 A19 2.02335 -0.01227 0.00000 -0.04454 -0.04328 1.98006 A20 1.74347 -0.00050 0.00000 0.00797 0.00855 1.75203 A21 2.05462 -0.01401 0.00000 -0.07191 -0.07121 1.98341 A22 1.69553 -0.00657 0.00000 -0.04780 -0.04697 1.64856 A23 1.96877 0.00438 0.00000 0.02115 0.01903 1.98780 A24 2.00351 0.00227 0.00000 0.02768 0.02593 2.02944 A25 1.97325 0.01054 0.00000 0.04435 0.04096 2.01422 A26 1.80379 -0.00052 0.00000 -0.02766 -0.02804 1.77575 A27 1.99495 -0.01370 0.00000 -0.02361 -0.02338 1.97157 A28 1.64181 -0.00657 0.00000 -0.00522 -0.00434 1.63747 A29 1.98454 0.00433 0.00000 0.00480 0.00418 1.98872 A30 2.01326 0.00211 0.00000 0.01668 0.01648 2.02974 A31 1.98954 0.00970 0.00000 0.02432 0.02284 2.01238 A32 1.91329 0.00089 0.00000 0.00756 0.00714 1.92043 A33 1.88338 -0.00275 0.00000 -0.00917 -0.00915 1.87423 A34 1.94321 0.00200 0.00000 0.00490 0.00554 1.94875 A35 1.87821 0.00024 0.00000 -0.00147 -0.00136 1.87686 A36 1.93346 0.00041 0.00000 -0.00157 -0.00165 1.93181 A37 1.91045 -0.00094 0.00000 -0.00069 -0.00103 1.90942 A38 1.93643 0.00245 0.00000 0.01447 0.01358 1.95001 A39 1.91983 0.00037 0.00000 -0.00141 -0.00101 1.91881 A40 1.88157 -0.00248 0.00000 -0.00638 -0.00628 1.87529 A41 1.93102 0.00054 0.00000 0.00121 0.00156 1.93259 A42 1.91593 -0.00134 0.00000 -0.00801 -0.00787 1.90806 A43 1.87746 0.00029 0.00000 -0.00062 -0.00077 1.87669 A44 2.01783 0.00103 0.00000 0.00861 0.00823 2.02606 A45 2.10983 0.00136 0.00000 0.00856 0.00867 2.11850 A46 2.15527 -0.00244 0.00000 -0.01760 -0.01751 2.13776 A47 2.01564 0.00090 0.00000 0.00921 0.00950 2.02514 A48 2.11180 0.00128 0.00000 0.00730 0.00700 2.11880 A49 2.15552 -0.00222 0.00000 -0.01697 -0.01722 2.13831 D1 3.10126 -0.00247 0.00000 -0.01015 -0.01074 3.09052 D2 -0.04771 -0.00187 0.00000 -0.00919 -0.00952 -0.05723 D3 -2.19143 -0.01188 0.00000 -0.07228 -0.07387 -2.26530 D4 0.03484 0.00138 0.00000 0.00074 0.00097 0.03581 D5 1.89353 0.00366 0.00000 0.03818 0.03809 1.93162 D6 0.94087 -0.01114 0.00000 -0.07107 -0.07233 0.86854 D7 -3.11605 0.00212 0.00000 0.00195 0.00251 -3.11354 D8 -1.25736 0.00440 0.00000 0.03939 0.03963 -1.21773 D9 -3.11214 0.00242 0.00000 0.01971 0.01998 -3.09216 D10 0.04209 0.00178 0.00000 0.01416 0.01446 0.05656 D11 -0.02005 -0.00104 0.00000 -0.01368 -0.01390 -0.03395 D12 2.19552 0.01204 0.00000 0.06811 0.06834 2.26386 D13 -1.92492 -0.00441 0.00000 0.01743 0.01770 -1.90722 D14 3.13731 -0.00183 0.00000 -0.02046 -0.02070 3.11661 D15 -0.93030 0.01125 0.00000 0.06133 0.06154 -0.86876 D16 1.23245 -0.00520 0.00000 0.01065 0.01090 1.24334 D17 -0.00871 -0.00021 0.00000 0.00756 0.00761 -0.00110 D18 -2.20939 -0.01444 0.00000 -0.06856 -0.06921 -2.27860 D19 1.82812 -0.00571 0.00000 -0.02074 -0.02103 1.80710 D20 2.19634 0.01446 0.00000 0.08137 0.08102 2.27736 D21 -0.00434 0.00024 0.00000 0.00525 0.00420 -0.00015 D22 -2.25001 0.00896 0.00000 0.05307 0.05238 -2.19763 D23 -1.83963 0.00558 0.00000 0.03108 0.03117 -1.80846 D24 2.24287 -0.00864 0.00000 -0.04504 -0.04565 2.19722 D25 -0.00280 0.00008 0.00000 0.00277 0.00254 -0.00027 D26 1.24800 -0.00290 0.00000 -0.01692 -0.01561 1.23239 D27 -0.91783 0.00019 0.00000 0.01060 0.01101 -0.90682 D28 -2.98859 -0.00279 0.00000 -0.00662 -0.00511 -2.99370 D29 -0.89978 0.00095 0.00000 0.01606 0.01437 -0.88541 D30 -3.06561 0.00404 0.00000 0.04358 0.04099 -3.02462 D31 1.14682 0.00106 0.00000 0.02635 0.02487 1.17169 D32 -3.12309 -0.00040 0.00000 -0.01026 -0.00995 -3.13303 D33 0.99427 0.00269 0.00000 0.01726 0.01668 1.01094 D34 -1.07649 -0.00029 0.00000 0.00003 0.00055 -1.07593 D35 -1.23983 0.00267 0.00000 0.00409 0.00401 -1.23581 D36 0.89673 0.00022 0.00000 -0.00243 -0.00350 0.89323 D37 3.00482 0.00212 0.00000 -0.01416 -0.01273 2.99209 D38 3.12487 0.00048 0.00000 0.00931 0.00917 3.13404 D39 -1.02175 -0.00198 0.00000 0.00279 0.00165 -1.02010 D40 1.08634 -0.00007 0.00000 -0.00894 -0.00757 1.07877 D41 0.89127 -0.00106 0.00000 0.00569 0.00532 0.89659 D42 3.02783 -0.00352 0.00000 -0.00083 -0.00220 3.02563 D43 -1.14726 -0.00161 0.00000 -0.01257 -0.01143 -1.15869 D44 -1.02961 -0.00014 0.00000 -0.02361 -0.02379 -1.05340 D45 -3.07036 0.00063 0.00000 -0.02079 -0.02085 -3.09122 D46 1.11596 0.00235 0.00000 -0.01702 -0.01704 1.09892 D47 0.98731 -0.00743 0.00000 -0.04796 -0.04844 0.93887 D48 -1.05345 -0.00665 0.00000 -0.04513 -0.04550 -1.09895 D49 3.13287 -0.00494 0.00000 -0.04136 -0.04169 3.09118 D50 -2.98635 0.01013 0.00000 0.05481 0.05558 -2.93077 D51 1.25608 0.01091 0.00000 0.05763 0.05852 1.31460 D52 -0.84079 0.01263 0.00000 0.06140 0.06233 -0.77845 D53 -1.28969 0.00170 0.00000 0.02946 0.02963 -1.26006 D54 1.83035 -0.00029 0.00000 0.00593 0.00586 1.83621 D55 -3.11179 0.00504 0.00000 0.03793 0.03846 -3.07332 D56 0.00826 0.00306 0.00000 0.01439 0.01469 0.02295 D57 0.87898 -0.01403 0.00000 -0.06402 -0.06498 0.81401 D58 -2.28416 -0.01602 0.00000 -0.08755 -0.08875 -2.37291 D59 -1.03611 -0.00234 0.00000 -0.03911 -0.03932 -1.07543 D60 1.10629 0.00027 0.00000 -0.02873 -0.02870 1.07759 D61 -3.13451 -0.00060 0.00000 -0.03389 -0.03373 3.11494 D62 -3.10183 0.00528 0.00000 0.01147 0.01109 -3.09074 D63 -0.95943 0.00789 0.00000 0.02185 0.02171 -0.93772 D64 1.08296 0.00703 0.00000 0.01669 0.01668 1.09964 D65 0.82493 -0.01291 0.00000 -0.04509 -0.04543 0.77950 D66 2.96733 -0.01030 0.00000 -0.03471 -0.03481 2.93252 D67 -1.27347 -0.01117 0.00000 -0.03987 -0.03984 -1.31331 D68 1.21260 -0.00160 0.00000 0.02774 0.02784 1.24043 D69 -1.90541 0.00041 0.00000 0.04770 0.04768 -1.85773 D70 3.07746 -0.00513 0.00000 -0.00252 -0.00267 3.07478 D71 -0.04055 -0.00311 0.00000 0.01745 0.01716 -0.02339 D72 -0.86258 0.01448 0.00000 0.04962 0.04965 -0.81292 D73 2.30260 0.01650 0.00000 0.06958 0.06949 2.37209 D74 0.01080 -0.00027 0.00000 -0.01279 -0.01231 -0.00150 D75 -2.12510 -0.00280 0.00000 -0.02180 -0.02160 -2.14671 D76 2.08865 -0.00266 0.00000 -0.01677 -0.01671 2.07194 D77 2.14477 0.00255 0.00000 -0.00082 -0.00042 2.14434 D78 0.00886 0.00001 0.00000 -0.00983 -0.00972 -0.00086 D79 -2.06057 0.00015 0.00000 -0.00480 -0.00483 -2.06540 D80 -2.07000 0.00251 0.00000 -0.00402 -0.00373 -2.07373 D81 2.07727 -0.00002 0.00000 -0.01302 -0.01302 2.06425 D82 0.00784 0.00012 0.00000 -0.00800 -0.00813 -0.00029 D83 -0.01323 0.00011 0.00000 0.01343 0.01284 -0.00040 D84 -3.13267 0.00210 0.00000 0.03728 0.03656 -3.09611 D85 3.10409 -0.00191 0.00000 -0.00670 -0.00684 3.09725 D86 -0.01535 0.00009 0.00000 0.01714 0.01688 0.00153 Item Value Threshold Converged? Maximum Force 0.025510 0.000450 NO RMS Force 0.006941 0.000300 NO Maximum Displacement 0.221809 0.001800 NO RMS Displacement 0.057056 0.001200 NO Predicted change in Energy=-2.566354D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718172 -1.102462 -1.014015 2 8 0 -2.450132 0.035818 -0.631593 3 6 0 -1.717529 1.173476 -1.013976 4 8 0 -2.195897 2.251278 -0.702993 5 8 0 -2.196647 -2.179681 -0.701295 6 6 0 -0.487917 -0.672921 -1.747502 7 1 0 -0.322932 -1.177225 -2.713031 8 6 0 -0.486506 0.744036 -1.746938 9 1 0 -0.320139 1.246376 -2.713436 10 6 0 1.157488 1.320565 -0.066000 11 1 0 1.117882 2.426079 -0.118953 12 6 0 1.154294 -1.313292 -0.068532 13 1 0 1.113199 -2.418474 -0.123119 14 6 0 0.848650 0.766700 1.291130 15 1 0 -0.136096 1.162877 1.652714 16 1 0 1.641551 1.138735 1.993724 17 6 0 0.848018 -0.759668 1.289777 18 1 0 -0.136461 -1.156481 1.651400 19 1 0 1.641156 -1.132155 1.991786 20 6 0 2.216785 -0.699130 -0.738464 21 6 0 2.218609 0.706625 -0.736872 22 1 0 2.977936 1.295718 -1.265084 23 1 0 2.975684 -1.288518 -1.267049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.406305 0.000000 3 C 2.275938 1.406125 0.000000 4 O 3.401841 2.231142 1.219509 0.000000 5 O 1.219481 2.231043 3.401615 4.430959 0.000000 6 C 1.495338 2.365979 2.336491 3.543887 2.506918 7 H 2.199759 3.213851 3.218304 4.393504 2.926228 8 C 2.337463 2.366727 1.495684 2.506714 3.544866 9 H 3.218628 3.215025 2.201404 2.927486 4.394071 10 C 3.878042 3.871097 3.030844 3.537962 4.889329 11 H 4.614644 4.325144 3.226397 3.369389 5.704231 12 C 3.031410 3.889604 3.914747 4.932795 3.518497 13 H 3.246883 4.356539 4.659265 5.752647 3.368440 14 C 3.923778 3.887547 3.473364 3.930618 4.682387 15 H 3.840074 3.441378 3.100367 3.313118 4.578200 16 H 5.035593 4.985037 4.508979 4.820378 5.745153 17 C 3.465587 3.899007 3.953018 4.722535 3.905225 18 H 3.099866 3.462183 3.877203 4.625717 3.290361 19 H 4.507861 4.998492 5.062737 5.782078 4.804032 20 C 3.965160 4.725642 4.365935 5.308288 4.655297 21 C 4.341411 4.717861 3.973402 4.677068 5.275085 22 H 5.278989 5.608260 4.703763 5.291274 6.258799 23 H 4.704352 5.621135 5.305819 6.292341 5.278944 6 7 8 9 10 6 C 0.000000 7 H 1.101720 0.000000 8 C 1.416958 2.156696 0.000000 9 H 2.155198 2.423602 1.101881 0.000000 10 C 3.083633 3.929042 2.420878 3.032788 0.000000 11 H 3.851567 4.667867 2.837898 3.192326 1.107491 12 C 2.434311 3.032174 3.121196 3.965018 2.633860 13 H 2.872133 3.211046 3.898373 4.711191 3.739737 14 C 3.618315 4.602689 3.318585 4.199131 1.497981 15 H 3.880129 4.956885 3.443232 4.370825 2.156896 16 H 4.670494 5.601465 4.321686 5.100703 2.123639 17 C 3.319234 4.191414 3.641938 4.627582 2.502253 18 H 3.451071 4.368462 3.909373 4.985906 3.280171 19 H 4.327369 5.098527 4.693090 5.625229 3.237939 20 C 2.886912 3.252331 3.226071 3.757858 2.377706 21 C 3.201532 3.730084 2.887781 3.262419 1.397487 22 H 4.015022 4.371238 3.541029 3.602424 2.180011 23 H 3.550539 3.603348 4.043306 4.402292 3.399363 11 12 13 14 15 11 H 0.000000 12 C 3.739888 0.000000 13 H 4.844557 1.107292 0.000000 14 C 2.194165 2.503690 3.495056 0.000000 15 H 2.511363 3.280122 4.188125 1.121349 0.000000 16 H 2.528812 3.240796 4.172998 1.122827 1.810221 17 C 3.493756 1.498435 2.195047 1.526368 2.190064 18 H 4.188349 2.156109 2.510616 2.190631 2.319358 19 H 4.170140 2.124796 2.531042 2.173622 2.922458 20 C 3.370211 1.398174 2.133704 2.853016 3.836776 21 C 2.133061 2.378973 3.371182 2.448099 3.385694 22 H 2.459905 3.400638 4.310051 3.368671 4.269470 23 H 4.309036 2.180486 2.460533 3.910559 4.921130 16 17 18 19 20 16 H 0.000000 17 C 2.174666 0.000000 18 H 2.923445 1.121352 0.000000 19 H 2.270891 1.122779 1.810077 0.000000 20 C 3.342678 2.447641 3.385024 2.823672 0.000000 21 C 2.824159 2.852340 3.836844 3.340680 1.405758 22 H 3.525677 3.910048 4.921242 4.276534 2.199113 23 H 4.278331 3.368086 4.268516 3.524971 1.096680 21 22 23 21 C 0.000000 22 H 1.096637 0.000000 23 H 2.198829 2.584238 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 1.573498 1.152553 -0.126157 2 8 0 2.198861 0.028629 0.442537 3 6 0 1.616024 -1.122962 -0.115429 4 8 0 2.014821 -2.191345 0.316685 5 8 0 1.931073 2.238781 0.297378 6 6 0 0.590957 0.699370 -1.158278 7 1 0 0.679129 1.200779 -2.135315 8 6 0 0.616314 -0.717345 -1.151347 9 1 0 0.722501 -1.222412 -2.124883 10 6 0 -1.404238 -1.326643 0.034728 11 1 0 -1.331022 -2.431149 -0.000514 12 6 0 -1.450429 1.306774 0.020567 13 1 0 -1.417263 2.412571 -0.026401 14 6 0 -1.477962 -0.767447 1.422464 15 1 0 -0.617493 -1.144458 2.034738 16 1 0 -2.421944 -1.155222 1.890727 17 6 0 -1.505935 0.758642 1.414045 18 1 0 -0.660770 1.174464 2.022501 19 1 0 -2.464108 1.115243 1.878127 20 6 0 -2.284678 0.672256 -0.904801 21 6 0 -2.260204 -0.733267 -0.897044 22 1 0 -2.840420 -1.336857 -1.605311 23 1 0 -2.886728 1.246931 -1.618939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1833602 0.7573197 0.6145861 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 458.4217733097 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.005798 -0.008780 -0.001155 Ang= 1.21 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) = 0.908381040017E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0002 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 0.012492650 -0.003509687 0.009288535 2 8 -0.000400234 0.000110106 0.002066697 3 6 0.012469131 0.003730378 0.009361265 4 8 -0.001454514 0.000612659 -0.001040849 5 8 -0.001522868 -0.000691692 -0.001051331 6 6 -0.020634196 0.029424568 -0.006292262 7 1 0.020812895 -0.011453393 0.013066901 8 6 -0.020070030 -0.031246941 -0.005672451 9 1 0.020852673 0.011613266 0.013288264 10 6 0.041161166 0.018019665 0.007189504 11 1 -0.011700626 -0.002690080 -0.005394676 12 6 0.041991881 -0.015786150 0.007242296 13 1 -0.012024302 0.002783034 -0.005592414 14 6 -0.020745671 -0.007937744 -0.014025754 15 1 -0.000126946 -0.000893486 0.000734843 16 1 0.000129716 0.001801659 -0.000517960 17 6 -0.020725841 0.007594688 -0.013977232 18 1 -0.000170405 0.000975886 0.000791883 19 1 0.000177410 -0.001934282 -0.000579125 20 6 -0.017007994 -0.006905436 0.003043812 21 6 -0.016457670 0.006383959 0.002838531 22 1 -0.003484274 -0.001358642 -0.007345472 23 1 -0.003561952 0.001357665 -0.007423005 ------------------------------------------------------------------- Cartesian Forces: Max 0.041991881 RMS 0.012868764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018990899 RMS 0.005569873 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 --- -0.11731 -0.00353 0.00049 0.00200 0.00636 Eigenvalues --- 0.00670 0.01034 0.01074 0.01359 0.01554 Eigenvalues --- 0.01574 0.01910 0.01934 0.02003 0.02298 Eigenvalues --- 0.02753 0.02926 0.03266 0.03402 0.03567 Eigenvalues --- 0.03604 0.03631 0.03763 0.03793 0.03978 Eigenvalues --- 0.04382 0.05282 0.06592 0.06977 0.07118 Eigenvalues --- 0.08125 0.09474 0.09923 0.10123 0.10745 Eigenvalues --- 0.12465 0.14573 0.15782 0.15887 0.19082 Eigenvalues --- 0.25908 0.27233 0.28719 0.28864 0.29016 Eigenvalues --- 0.31971 0.32135 0.32230 0.32565 0.32661 Eigenvalues --- 0.32725 0.33537 0.36204 0.36615 0.36917 Eigenvalues --- 0.37988 0.38591 0.40678 0.42712 0.56631 Eigenvalues --- 0.69663 1.18704 1.19391 Eigenvectors required to have negative eigenvalues: R9 R11 R8 R17 R14 1 -0.64899 -0.64304 0.20060 0.14196 0.14136 R23 D54 A28 A22 D69 1 -0.09924 0.06011 0.05906 0.05726 -0.05647 RFO step: Lambda0=4.399328804D-04 Lambda=-5.07941763D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.05611709 RMS(Int)= 0.00131031 Iteration 2 RMS(Cart)= 0.00143663 RMS(Int)= 0.00067326 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00067326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65753 0.00074 0.00000 0.00724 0.00711 2.66464 R2 2.30449 0.00094 0.00000 -0.00015 -0.00015 2.30433 R3 2.82578 -0.00319 0.00000 -0.00968 -0.00950 2.81628 R4 2.65719 0.00062 0.00000 -0.00197 -0.00226 2.65493 R5 2.30454 0.00085 0.00000 0.00003 0.00003 2.30457 R6 2.82643 -0.00319 0.00000 0.00140 0.00137 2.82781 R7 2.08195 -0.00309 0.00000 -0.00777 -0.00777 2.07418 R8 2.67766 -0.01450 0.00000 -0.02070 -0.02086 2.65680 R9 4.60018 -0.01893 0.00000 0.13409 0.13424 4.73442 R10 2.08225 -0.00321 0.00000 -0.00628 -0.00628 2.07598 R11 4.57480 -0.01899 0.00000 -0.19778 -0.19814 4.37666 R12 2.09285 -0.00201 0.00000 -0.00226 -0.00226 2.09060 R13 2.83077 -0.00528 0.00000 -0.00610 -0.00673 2.82404 R14 2.64087 -0.01037 0.00000 -0.01258 -0.01271 2.62815 R15 2.09248 -0.00206 0.00000 -0.00431 -0.00431 2.08817 R16 2.83163 -0.00539 0.00000 -0.01208 -0.01123 2.82040 R17 2.64217 -0.01095 0.00000 -0.02217 -0.02193 2.62024 R18 2.11904 0.00003 0.00000 0.00044 0.00044 2.11949 R19 2.12184 0.00036 0.00000 0.00169 0.00169 2.12352 R20 2.88442 0.00102 0.00000 -0.00139 -0.00111 2.88330 R21 2.11905 0.00006 0.00000 0.00064 0.00064 2.11969 R22 2.12174 0.00040 0.00000 0.00235 0.00235 2.12410 R23 2.65650 0.01120 0.00000 0.01691 0.01703 2.67352 R24 2.07243 0.00038 0.00000 0.00099 0.00099 2.07342 R25 2.07234 0.00040 0.00000 0.00090 0.00090 2.07325 A1 2.02755 0.00017 0.00000 -0.00345 -0.00361 2.02394 A2 1.90615 -0.00121 0.00000 -0.00398 -0.00367 1.90248 A3 2.34947 0.00104 0.00000 0.00747 0.00731 2.35677 A4 1.88572 -0.00264 0.00000 -0.00181 -0.00202 1.88370 A5 2.02789 0.00017 0.00000 0.00396 0.00396 2.03185 A6 1.90687 -0.00119 0.00000 -0.00387 -0.00386 1.90301 A7 2.34840 0.00102 0.00000 -0.00007 -0.00008 2.34832 A8 2.00600 0.00484 0.00000 0.02744 0.02592 2.03192 A9 1.86281 0.00245 0.00000 0.00644 0.00597 1.86877 A10 1.71241 -0.00621 0.00000 -0.01523 -0.01545 1.69696 A11 2.04648 0.00441 0.00000 0.03805 0.03645 2.08293 A12 1.96385 -0.01033 0.00000 -0.03739 -0.03611 1.92774 A13 1.83601 0.00317 0.00000 -0.03234 -0.03260 1.80341 A14 1.86136 0.00247 0.00000 0.00261 0.00288 1.86424 A15 2.00779 0.00494 0.00000 0.02556 0.02219 2.02997 A16 1.72165 -0.00628 0.00000 -0.03198 -0.03199 1.68966 A17 2.04395 0.00427 0.00000 0.03462 0.03531 2.07926 A18 1.81224 0.00365 0.00000 0.04962 0.04945 1.86168 A19 1.98006 -0.01057 0.00000 -0.08741 -0.08763 1.89244 A20 1.75203 -0.00043 0.00000 -0.02752 -0.02796 1.72406 A21 1.98341 -0.01146 0.00000 -0.02714 -0.02712 1.95629 A22 1.64856 -0.00521 0.00000 0.00667 0.00745 1.65601 A23 1.98780 0.00293 0.00000 0.00163 0.00104 1.98884 A24 2.02944 0.00195 0.00000 0.01436 0.01434 2.04378 A25 2.01422 0.00748 0.00000 0.02006 0.01899 2.03320 A26 1.77575 -0.00084 0.00000 0.01109 0.01139 1.78714 A27 1.97157 -0.01120 0.00000 -0.07155 -0.07090 1.90067 A28 1.63747 -0.00504 0.00000 -0.04121 -0.04059 1.59688 A29 1.98872 0.00298 0.00000 0.01631 0.01446 2.00319 A30 2.02974 0.00188 0.00000 0.02526 0.02400 2.05374 A31 2.01238 0.00752 0.00000 0.03319 0.03018 2.04256 A32 1.92043 0.00052 0.00000 0.00065 0.00107 1.92150 A33 1.87423 -0.00188 0.00000 -0.00640 -0.00630 1.86794 A34 1.94875 0.00171 0.00000 0.01161 0.01070 1.95945 A35 1.87686 0.00012 0.00000 -0.00114 -0.00128 1.87558 A36 1.93181 0.00041 0.00000 0.00028 0.00058 1.93239 A37 1.90942 -0.00102 0.00000 -0.00575 -0.00556 1.90386 A38 1.95001 0.00178 0.00000 0.00811 0.00879 1.95880 A39 1.91881 0.00049 0.00000 0.00372 0.00329 1.92211 A40 1.87529 -0.00192 0.00000 -0.00688 -0.00688 1.86841 A41 1.93259 0.00035 0.00000 -0.00084 -0.00095 1.93163 A42 1.90806 -0.00098 0.00000 -0.00278 -0.00309 1.90497 A43 1.87669 0.00013 0.00000 -0.00195 -0.00184 1.87485 A44 2.02606 0.00104 0.00000 0.00937 0.00946 2.03553 A45 2.11850 0.00101 0.00000 0.00427 0.00410 2.12260 A46 2.13776 -0.00213 0.00000 -0.01445 -0.01456 2.12320 A47 2.02514 0.00082 0.00000 0.00838 0.00811 2.03325 A48 2.11880 0.00115 0.00000 0.00477 0.00485 2.12365 A49 2.13831 -0.00205 0.00000 -0.01394 -0.01390 2.12441 D1 3.09052 -0.00233 0.00000 -0.01715 -0.01732 3.07320 D2 -0.05723 -0.00169 0.00000 -0.01137 -0.01161 -0.06884 D3 -2.26530 -0.01107 0.00000 -0.06860 -0.06861 -2.33391 D4 0.03581 0.00116 0.00000 0.01194 0.01212 0.04793 D5 1.93162 0.00291 0.00000 -0.02674 -0.02698 1.90464 D6 0.86854 -0.01028 0.00000 -0.06139 -0.06142 0.80712 D7 -3.11354 0.00195 0.00000 0.01915 0.01931 -3.09423 D8 -1.21773 0.00370 0.00000 -0.01953 -0.01979 -1.23752 D9 -3.09216 0.00223 0.00000 0.00980 0.01026 -3.08190 D10 0.05656 0.00167 0.00000 0.00659 0.00683 0.06338 D11 -0.03395 -0.00108 0.00000 0.00075 0.00058 -0.03337 D12 2.26386 0.01102 0.00000 0.07144 0.07269 2.33654 D13 -1.90722 -0.00336 0.00000 -0.04166 -0.04155 -1.94877 D14 3.11661 -0.00178 0.00000 -0.00332 -0.00376 3.11286 D15 -0.86876 0.01032 0.00000 0.06737 0.06835 -0.80042 D16 1.24334 -0.00406 0.00000 -0.04573 -0.04589 1.19745 D17 -0.00110 -0.00005 0.00000 -0.00753 -0.00757 -0.00867 D18 -2.27860 -0.01279 0.00000 -0.07441 -0.07412 -2.35273 D19 1.80710 -0.00478 0.00000 -0.02343 -0.02339 1.78371 D20 2.27736 0.01272 0.00000 0.06877 0.06948 2.34684 D21 -0.00015 -0.00002 0.00000 0.00190 0.00293 0.00278 D22 -2.19763 0.00799 0.00000 0.05288 0.05367 -2.14397 D23 -1.80846 0.00475 0.00000 0.01910 0.01943 -1.78903 D24 2.19722 -0.00800 0.00000 -0.04778 -0.04712 2.15010 D25 -0.00027 0.00002 0.00000 0.00320 0.00362 0.00335 D26 1.23239 -0.00182 0.00000 -0.00871 -0.00878 1.22361 D27 -0.90682 0.00093 0.00000 0.00164 0.00251 -0.90431 D28 -2.99370 -0.00139 0.00000 0.00842 0.00713 -2.98656 D29 -0.88541 0.00046 0.00000 -0.01618 -0.01566 -0.90107 D30 -3.02462 0.00320 0.00000 -0.00583 -0.00437 -3.02899 D31 1.17169 0.00088 0.00000 0.00096 0.00025 1.17194 D32 -3.13303 -0.00053 0.00000 -0.01511 -0.01501 3.13514 D33 1.01094 0.00222 0.00000 -0.00476 -0.00372 1.00722 D34 -1.07593 -0.00010 0.00000 0.00202 0.00090 -1.07503 D35 -1.23581 0.00202 0.00000 0.00792 0.00666 -1.22915 D36 0.89323 -0.00036 0.00000 -0.02077 -0.02103 0.87220 D37 2.99209 0.00138 0.00000 -0.00350 -0.00476 2.98733 D38 3.13404 0.00047 0.00000 0.00288 0.00245 3.13650 D39 -1.02010 -0.00190 0.00000 -0.02580 -0.02525 -1.04534 D40 1.07877 -0.00017 0.00000 -0.00854 -0.00897 1.06980 D41 0.89659 -0.00076 0.00000 -0.02092 -0.01943 0.87716 D42 3.02563 -0.00313 0.00000 -0.04960 -0.04712 2.97851 D43 -1.15869 -0.00140 0.00000 -0.03234 -0.03085 -1.18954 D44 -1.05340 -0.00018 0.00000 0.04008 0.04003 -1.01337 D45 -3.09122 0.00047 0.00000 0.04471 0.04453 -3.04668 D46 1.09892 0.00191 0.00000 0.04900 0.04911 1.14802 D47 0.93887 -0.00656 0.00000 -0.01273 -0.01259 0.92628 D48 -1.09895 -0.00592 0.00000 -0.00810 -0.00808 -1.10703 D49 3.09118 -0.00447 0.00000 -0.00382 -0.00350 3.08768 D50 -2.93077 0.00914 0.00000 0.03671 0.03676 -2.89401 D51 1.31460 0.00979 0.00000 0.04134 0.04127 1.35587 D52 -0.77845 0.01123 0.00000 0.04562 0.04585 -0.73261 D53 -1.26006 0.00152 0.00000 -0.02402 -0.02409 -1.28415 D54 1.83621 -0.00047 0.00000 -0.04353 -0.04350 1.79271 D55 -3.07332 0.00436 0.00000 0.00074 0.00082 -3.07250 D56 0.02295 0.00237 0.00000 -0.01877 -0.01858 0.00437 D57 0.81401 -0.01222 0.00000 -0.04461 -0.04458 0.76943 D58 -2.37291 -0.01421 0.00000 -0.06412 -0.06398 -2.43689 D59 -1.07543 -0.00224 0.00000 0.01797 0.01801 -1.05742 D60 1.07759 -0.00019 0.00000 0.02521 0.02538 1.10297 D61 3.11494 -0.00086 0.00000 0.02099 0.02105 3.13600 D62 -3.09074 0.00459 0.00000 0.04221 0.04236 -3.04838 D63 -0.93772 0.00664 0.00000 0.04945 0.04973 -0.88799 D64 1.09964 0.00597 0.00000 0.04523 0.04540 1.14504 D65 0.77950 -0.01108 0.00000 -0.05835 -0.05902 0.72048 D66 2.93252 -0.00903 0.00000 -0.05111 -0.05165 2.88087 D67 -1.31331 -0.00969 0.00000 -0.05533 -0.05597 -1.36929 D68 1.24043 -0.00116 0.00000 -0.02926 -0.02934 1.21110 D69 -1.85773 0.00080 0.00000 -0.00853 -0.00842 -1.86615 D70 3.07478 -0.00441 0.00000 -0.03341 -0.03386 3.04093 D71 -0.02339 -0.00245 0.00000 -0.01268 -0.01294 -0.03632 D72 -0.81292 0.01218 0.00000 0.06591 0.06658 -0.74634 D73 2.37209 0.01414 0.00000 0.08663 0.08750 2.45960 D74 -0.00150 -0.00006 0.00000 0.00707 0.00665 0.00514 D75 -2.14671 -0.00221 0.00000 -0.00286 -0.00321 -2.14992 D76 2.07194 -0.00197 0.00000 0.00175 0.00151 2.07345 D77 2.14434 0.00212 0.00000 0.01632 0.01611 2.16046 D78 -0.00086 -0.00003 0.00000 0.00638 0.00625 0.00539 D79 -2.06540 0.00020 0.00000 0.01100 0.01098 -2.05442 D80 -2.07373 0.00188 0.00000 0.01154 0.01147 -2.06226 D81 2.06425 -0.00027 0.00000 0.00160 0.00161 2.06586 D82 -0.00029 -0.00004 0.00000 0.00621 0.00634 0.00605 D83 -0.00040 -0.00002 0.00000 -0.01562 -0.01513 -0.01553 D84 -3.09611 0.00190 0.00000 0.00358 0.00375 -3.09236 D85 3.09725 -0.00192 0.00000 -0.03608 -0.03555 3.06170 D86 0.00153 0.00000 0.00000 -0.01688 -0.01667 -0.01514 Item Value Threshold Converged? Maximum Force 0.018991 0.000450 NO RMS Force 0.005570 0.000300 NO Maximum Displacement 0.243684 0.001800 NO RMS Displacement 0.056503 0.001200 NO Predicted change in Energy=-1.907151D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.699827 -1.094721 -1.006295 2 8 0 -2.402605 0.048866 -0.574328 3 6 0 -1.650704 1.179932 -0.933721 4 8 0 -2.089121 2.259589 -0.574041 5 8 0 -2.189617 -2.169054 -0.701578 6 6 0 -0.486808 -0.663961 -1.757331 7 1 0 -0.295210 -1.174567 -2.709861 8 6 0 -0.448308 0.740587 -1.708617 9 1 0 -0.229341 1.301786 -2.627281 10 6 0 1.129988 1.306807 -0.111005 11 1 0 1.057243 2.408249 -0.184662 12 6 0 1.205761 -1.347969 -0.041491 13 1 0 1.157947 -2.450977 -0.087685 14 6 0 0.783627 0.764767 1.237889 15 1 0 -0.222105 1.143570 1.558767 16 1 0 1.542884 1.170244 1.960290 17 6 0 0.823421 -0.760017 1.275956 18 1 0 -0.163780 -1.173689 1.611365 19 1 0 1.597344 -1.090122 2.021278 20 6 0 2.223414 -0.717700 -0.741290 21 6 0 2.190981 0.696380 -0.771222 22 1 0 2.928324 1.278396 -1.338006 23 1 0 2.979317 -1.288118 -1.295453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410066 0.000000 3 C 2.276341 1.404930 0.000000 4 O 3.404378 2.232838 1.219524 0.000000 5 O 1.219401 2.231754 3.400004 4.431619 0.000000 6 C 1.490310 2.361758 2.330864 3.537616 2.505889 7 H 2.209403 3.240124 3.245875 4.424169 2.934448 8 C 2.329788 2.363127 1.496411 2.507369 3.537273 9 H 3.245485 3.241528 2.214332 2.931206 4.426934 10 C 3.817949 3.778399 2.902621 3.388933 4.842537 11 H 4.532915 4.205839 3.066403 3.173850 5.635691 12 C 3.072039 3.905812 3.917364 4.914705 3.555065 13 H 3.293956 4.377622 4.667740 5.741901 3.415045 14 C 3.829047 3.734799 3.288498 3.710831 4.605325 15 H 3.711220 3.240842 2.873102 3.046329 4.466961 16 H 4.944276 4.821687 4.309802 4.560808 5.671686 17 C 3.418695 3.805929 3.842833 4.585130 3.869681 18 H 3.036087 3.359202 3.771994 4.502259 3.231791 19 H 4.476333 4.902454 4.943175 5.616606 4.787391 20 C 3.950214 4.692074 4.318197 5.243108 4.645735 21 C 4.289719 4.643175 3.875406 4.560897 5.234998 22 H 5.211669 5.523925 4.597894 5.169249 6.203489 23 H 4.692057 5.592194 5.259203 6.228622 5.276990 6 7 8 9 10 6 C 0.000000 7 H 1.097608 0.000000 8 C 1.405920 2.166505 0.000000 9 H 2.165009 2.478605 1.098560 0.000000 10 C 3.034525 3.865548 2.316028 2.859973 0.000000 11 H 3.780986 4.587192 2.714815 2.974214 1.106297 12 C 2.505346 3.066461 3.142820 3.970772 2.656766 13 H 2.947263 3.258327 3.923462 4.738918 3.757960 14 C 3.553394 4.528757 3.193767 4.031629 1.494419 15 H 3.785992 4.858013 3.299904 4.189043 2.154749 16 H 4.615697 5.539589 4.196466 4.919746 2.116459 17 C 3.305564 4.160520 3.574463 4.538128 2.507869 18 H 3.422321 4.323224 3.842876 4.909012 3.285309 19 H 4.336264 5.096329 4.631231 5.537789 3.241962 20 C 2.894914 3.229159 3.193810 3.694766 2.385679 21 C 3.161248 3.666048 2.801162 3.109571 1.390759 22 H 3.951165 4.276703 3.439219 3.410810 2.177234 23 H 3.552031 3.568749 4.004367 4.333226 3.399495 11 12 13 14 15 11 H 0.000000 12 C 3.761878 0.000000 13 H 4.861237 1.105010 0.000000 14 C 2.190787 2.505726 3.498325 0.000000 15 H 2.505132 3.287459 4.187615 1.121584 0.000000 16 H 2.523752 3.234528 4.177993 1.123720 1.810281 17 C 3.496568 1.492493 2.197901 1.525779 2.190149 18 H 4.188901 2.153589 2.503038 2.189675 2.318590 19 H 4.170909 2.115381 2.548082 2.171739 2.917823 20 C 3.382506 1.386570 2.136977 2.861441 3.838639 21 C 2.135395 2.383805 3.382342 2.453945 3.384052 22 H 2.471379 3.397936 4.313439 3.390984 4.281901 23 H 4.311769 2.172903 2.475547 3.931058 4.930394 16 17 18 19 20 16 H 0.000000 17 C 2.170679 0.000000 18 H 2.920355 1.121691 0.000000 19 H 2.261844 1.124024 1.810129 0.000000 20 C 3.365411 2.455820 3.382545 2.856999 0.000000 21 C 2.847057 2.860463 3.836506 3.367796 1.414768 22 H 3.579092 3.926645 4.926725 4.320437 2.199401 23 H 4.325130 3.396899 4.282726 3.598577 1.097207 21 22 23 21 C 0.000000 22 H 1.097115 0.000000 23 H 2.198755 2.567373 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 1.563278 1.152031 -0.152990 2 8 0 2.167661 0.011939 0.415513 3 6 0 1.548464 -1.124164 -0.131930 4 8 0 1.912046 -2.203427 0.304234 5 8 0 1.942316 2.228010 0.277753 6 6 0 0.574464 0.716270 -1.179335 7 1 0 0.604608 1.243668 -2.141460 8 6 0 0.556456 -0.689456 -1.164498 9 1 0 0.575599 -1.234657 -2.118030 10 6 0 -1.344740 -1.317147 -0.000263 11 1 0 -1.232221 -2.415326 -0.072608 12 6 0 -1.493492 1.333810 0.093049 13 1 0 -1.460389 2.438220 0.077893 14 6 0 -1.342501 -0.798057 1.401104 15 1 0 -0.434358 -1.165990 1.946863 16 1 0 -2.243137 -1.232069 1.914167 17 6 0 -1.423877 0.724639 1.453784 18 1 0 -0.554684 1.148245 2.022337 19 1 0 -2.360458 1.025183 1.997768 20 6 0 -2.300469 0.700936 -0.840138 21 6 0 -2.230625 -0.711399 -0.884847 22 1 0 -2.798290 -1.293980 -1.621066 23 1 0 -2.914601 1.269757 -1.549466 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1827353 0.7845073 0.6315552 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 460.8592521431 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.007585 -0.009985 0.001744 Ang= -1.45 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) = -0.946197510984E-02 A.U. after 14 cycles NFock= 13 Conv=0.85D-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 0.009908622 -0.003603134 0.008793677 2 8 -0.000038615 -0.000057950 0.002334423 3 6 0.009562472 0.002310462 0.008688201 4 8 -0.001326292 0.000675297 -0.001051087 5 8 -0.001458673 -0.000493416 -0.001269459 6 6 -0.018949367 0.023489367 -0.007172001 7 1 0.018684868 -0.010798175 0.011422173 8 6 -0.019985174 -0.022544538 -0.009246767 9 1 0.018441344 0.009012413 0.011870399 10 6 0.036170666 0.017771009 0.007866235 11 1 -0.009566440 -0.001969102 -0.004728534 12 6 0.035929834 -0.012083767 0.007852296 13 1 -0.010029757 0.001765269 -0.004882846 14 6 -0.016642148 -0.007865569 -0.010457188 15 1 -0.000442298 -0.000888805 0.000331458 16 1 -0.000253750 0.001638730 -0.000080809 17 6 -0.017412489 0.005975341 -0.011561373 18 1 -0.000293049 0.000930914 0.000501164 19 1 -0.000143124 -0.001693474 -0.000132591 20 6 -0.013232560 -0.001890373 0.001599913 21 6 -0.012142642 0.000686170 0.001822577 22 1 -0.003315633 -0.001453516 -0.006223455 23 1 -0.003465796 0.001086847 -0.006276406 ------------------------------------------------------------------- Cartesian Forces: Max 0.036170666 RMS 0.010956363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014368205 RMS 0.004430927 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 --- -0.11722 0.00025 0.00154 0.00259 0.00635 Eigenvalues --- 0.00675 0.01034 0.01070 0.01357 0.01532 Eigenvalues --- 0.01556 0.01899 0.01946 0.01997 0.02461 Eigenvalues --- 0.02741 0.02921 0.03260 0.03379 0.03546 Eigenvalues --- 0.03603 0.03631 0.03751 0.03783 0.03953 Eigenvalues --- 0.04352 0.05188 0.06587 0.06975 0.07114 Eigenvalues --- 0.08084 0.09453 0.09919 0.10091 0.10706 Eigenvalues --- 0.12409 0.14545 0.15745 0.15844 0.19051 Eigenvalues --- 0.25892 0.27215 0.28658 0.28852 0.29013 Eigenvalues --- 0.31969 0.32135 0.32229 0.32551 0.32660 Eigenvalues --- 0.32723 0.33531 0.36195 0.36614 0.36909 Eigenvalues --- 0.37987 0.38605 0.40670 0.42746 0.56632 Eigenvalues --- 0.69622 1.18704 1.19393 Eigenvectors required to have negative eigenvalues: R9 R11 R8 R14 R17 1 0.64841 0.64188 -0.20213 -0.14135 -0.14095 R23 D54 A28 D69 A22 1 0.10048 -0.06226 -0.05756 0.05609 -0.05565 RFO step: Lambda0=1.315750645D-04 Lambda=-4.01116066D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.784 Iteration 1 RMS(Cart)= 0.07924013 RMS(Int)= 0.00235181 Iteration 2 RMS(Cart)= 0.00293450 RMS(Int)= 0.00136933 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00136933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00136933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66464 0.00086 0.00000 0.00323 0.00243 2.66707 R2 2.30433 0.00070 0.00000 -0.00024 -0.00024 2.30410 R3 2.81628 -0.00148 0.00000 -0.00261 -0.00235 2.81393 R4 2.65493 0.00085 0.00000 0.00484 0.00410 2.65903 R5 2.30457 0.00076 0.00000 -0.00019 -0.00019 2.30438 R6 2.82781 -0.00136 0.00000 -0.00401 -0.00371 2.82410 R7 2.07418 -0.00163 0.00000 -0.00895 -0.00895 2.06523 R8 2.65680 -0.01000 0.00000 -0.03288 -0.03257 2.62423 R9 4.73442 -0.01437 0.00000 -0.10784 -0.10827 4.62615 R10 2.07598 -0.00165 0.00000 -0.00914 -0.00914 2.06683 R11 4.37666 -0.01236 0.00000 -0.02470 -0.02463 4.35203 R12 2.09060 -0.00102 0.00000 -0.00487 -0.00487 2.08573 R13 2.82404 -0.00265 0.00000 -0.01068 -0.01014 2.81390 R14 2.62815 -0.00687 0.00000 -0.02428 -0.02400 2.60415 R15 2.08817 -0.00112 0.00000 -0.00465 -0.00465 2.08352 R16 2.82040 -0.00291 0.00000 -0.00979 -0.01000 2.81041 R17 2.62024 -0.00716 0.00000 -0.02479 -0.02485 2.59539 R18 2.11949 0.00019 0.00000 0.00173 0.00173 2.12121 R19 2.12352 0.00037 0.00000 0.00310 0.00310 2.12662 R20 2.88330 0.00041 0.00000 -0.00309 -0.00266 2.88064 R21 2.11969 0.00006 0.00000 0.00126 0.00126 2.12095 R22 2.12410 0.00031 0.00000 0.00299 0.00299 2.12708 R23 2.67352 0.00627 0.00000 0.02107 0.02130 2.69483 R24 2.07342 0.00022 0.00000 0.00162 0.00162 2.07504 R25 2.07325 0.00022 0.00000 0.00136 0.00136 2.07460 A1 2.02394 0.00014 0.00000 0.00135 0.00101 2.02494 A2 1.90248 -0.00091 0.00000 -0.00590 -0.00525 1.89722 A3 2.35677 0.00077 0.00000 0.00456 0.00422 2.36099 A4 1.88370 -0.00179 0.00000 -0.00302 -0.00359 1.88011 A5 2.03185 0.00016 0.00000 0.00010 -0.00028 2.03156 A6 1.90301 -0.00090 0.00000 -0.00572 -0.00501 1.89800 A7 2.34832 0.00074 0.00000 0.00566 0.00528 2.35361 A8 2.03192 0.00370 0.00000 0.04569 0.03772 2.06964 A9 1.86877 0.00179 0.00000 0.00680 0.00641 1.87518 A10 1.69696 -0.00492 0.00000 -0.04473 -0.04458 1.65238 A11 2.08293 0.00360 0.00000 0.06149 0.05911 2.14204 A12 1.92774 -0.00884 0.00000 -0.12109 -0.11908 1.80866 A13 1.80341 0.00248 0.00000 0.02377 0.02336 1.82678 A14 1.86424 0.00170 0.00000 0.00677 0.00621 1.87045 A15 2.02997 0.00355 0.00000 0.04313 0.03601 2.06598 A16 1.68966 -0.00476 0.00000 -0.03893 -0.03896 1.65071 A17 2.07926 0.00384 0.00000 0.06526 0.06218 2.14144 A18 1.86168 0.00249 0.00000 0.00945 0.00924 1.87092 A19 1.89244 -0.00891 0.00000 -0.11308 -0.11069 1.78175 A20 1.72406 -0.00052 0.00000 -0.00932 -0.00934 1.71472 A21 1.95629 -0.00946 0.00000 -0.10148 -0.10067 1.85562 A22 1.65601 -0.00393 0.00000 -0.03012 -0.02831 1.62770 A23 1.98884 0.00208 0.00000 0.01807 0.01372 2.00256 A24 2.04378 0.00183 0.00000 0.03557 0.03329 2.07707 A25 2.03320 0.00552 0.00000 0.04357 0.03834 2.07155 A26 1.78714 -0.00107 0.00000 -0.02618 -0.02660 1.76054 A27 1.90067 -0.00874 0.00000 -0.08413 -0.08374 1.81693 A28 1.59688 -0.00365 0.00000 -0.01941 -0.01731 1.57956 A29 2.00319 0.00177 0.00000 0.01236 0.00817 2.01136 A30 2.05374 0.00155 0.00000 0.03203 0.03018 2.08392 A31 2.04256 0.00519 0.00000 0.03898 0.03476 2.07731 A32 1.92150 0.00043 0.00000 0.00122 0.00122 1.92272 A33 1.86794 -0.00127 0.00000 -0.00861 -0.00835 1.85959 A34 1.95945 0.00108 0.00000 0.01512 0.01465 1.97410 A35 1.87558 0.00002 0.00000 -0.00231 -0.00239 1.87319 A36 1.93239 0.00042 0.00000 -0.00132 -0.00104 1.93135 A37 1.90386 -0.00082 0.00000 -0.00519 -0.00523 1.89862 A38 1.95880 0.00143 0.00000 0.01822 0.01693 1.97573 A39 1.92211 0.00018 0.00000 -0.00056 -0.00015 1.92195 A40 1.86841 -0.00119 0.00000 -0.00762 -0.00731 1.86110 A41 1.93163 0.00045 0.00000 -0.00035 0.00012 1.93175 A42 1.90497 -0.00103 0.00000 -0.00818 -0.00797 1.89700 A43 1.87485 0.00003 0.00000 -0.00276 -0.00297 1.87188 A44 2.03553 0.00129 0.00000 0.01737 0.01637 2.05190 A45 2.12260 0.00059 0.00000 0.00403 0.00435 2.12695 A46 2.12320 -0.00197 0.00000 -0.02312 -0.02282 2.10039 A47 2.03325 0.00079 0.00000 0.01548 0.01479 2.04805 A48 2.12365 0.00079 0.00000 0.00416 0.00422 2.12787 A49 2.12441 -0.00168 0.00000 -0.02159 -0.02146 2.10295 D1 3.07320 -0.00194 0.00000 -0.02054 -0.02124 3.05196 D2 -0.06884 -0.00142 0.00000 -0.01340 -0.01387 -0.08271 D3 -2.33391 -0.00980 0.00000 -0.13495 -0.13661 -2.47052 D4 0.04793 0.00098 0.00000 0.00734 0.00772 0.05564 D5 1.90464 0.00228 0.00000 0.01830 0.01808 1.92272 D6 0.80712 -0.00913 0.00000 -0.12586 -0.12720 0.67992 D7 -3.09423 0.00165 0.00000 0.01643 0.01713 -3.07711 D8 -1.23752 0.00294 0.00000 0.02739 0.02749 -1.21003 D9 -3.08190 0.00203 0.00000 0.02392 0.02441 -3.05749 D10 0.06338 0.00141 0.00000 0.01449 0.01493 0.07831 D11 -0.03337 -0.00090 0.00000 -0.01012 -0.01040 -0.04377 D12 2.33654 0.00978 0.00000 0.13265 0.13364 2.47018 D13 -1.94877 -0.00223 0.00000 -0.00767 -0.00757 -1.95634 D14 3.11286 -0.00168 0.00000 -0.02194 -0.02235 3.09050 D15 -0.80042 0.00900 0.00000 0.12083 0.12168 -0.67874 D16 1.19745 -0.00302 0.00000 -0.01949 -0.01953 1.17793 D17 -0.00867 -0.00006 0.00000 0.00159 0.00155 -0.00712 D18 -2.35273 -0.01091 0.00000 -0.13334 -0.13489 -2.48761 D19 1.78371 -0.00377 0.00000 -0.03551 -0.03592 1.74779 D20 2.34684 0.01112 0.00000 0.13969 0.14082 2.48766 D21 0.00278 0.00027 0.00000 0.00476 0.00439 0.00717 D22 -2.14397 0.00741 0.00000 0.10259 0.10335 -2.04062 D23 -1.78903 0.00385 0.00000 0.03961 0.03976 -1.74927 D24 2.15010 -0.00700 0.00000 -0.09533 -0.09667 2.05342 D25 0.00335 0.00015 0.00000 0.00250 0.00229 0.00564 D26 1.22361 -0.00134 0.00000 -0.01397 -0.01203 1.21158 D27 -0.90431 0.00132 0.00000 0.02559 0.02612 -0.87819 D28 -2.98656 -0.00087 0.00000 0.01009 0.01117 -2.97539 D29 -0.90107 0.00037 0.00000 0.00338 0.00232 -0.89875 D30 -3.02899 0.00302 0.00000 0.04294 0.04047 -2.98851 D31 1.17194 0.00084 0.00000 0.02743 0.02552 1.19747 D32 3.13514 -0.00037 0.00000 -0.01488 -0.01410 3.12104 D33 1.00722 0.00228 0.00000 0.02468 0.02406 1.03128 D34 -1.07503 0.00010 0.00000 0.00918 0.00911 -1.06593 D35 -1.22915 0.00098 0.00000 0.00702 0.00565 -1.22350 D36 0.87220 -0.00085 0.00000 -0.01964 -0.02078 0.85141 D37 2.98733 0.00007 0.00000 -0.02118 -0.02093 2.96640 D38 3.13650 0.00030 0.00000 0.01162 0.01103 -3.13566 D39 -1.04534 -0.00153 0.00000 -0.01503 -0.01541 -1.06075 D40 1.06980 -0.00061 0.00000 -0.01657 -0.01556 1.05424 D41 0.87716 -0.00027 0.00000 -0.00116 -0.00086 0.87630 D42 2.97851 -0.00210 0.00000 -0.02782 -0.02730 2.95121 D43 -1.18954 -0.00119 0.00000 -0.02936 -0.02745 -1.21699 D44 -1.01337 0.00005 0.00000 0.00916 0.00880 -1.00458 D45 -3.04668 0.00050 0.00000 0.01609 0.01566 -3.03103 D46 1.14802 0.00169 0.00000 0.01917 0.01899 1.16702 D47 0.92628 -0.00534 0.00000 -0.05579 -0.05594 0.87034 D48 -1.10703 -0.00488 0.00000 -0.04886 -0.04908 -1.15611 D49 3.08768 -0.00369 0.00000 -0.04578 -0.04575 3.04193 D50 -2.89401 0.00795 0.00000 0.08794 0.08883 -2.80518 D51 1.35587 0.00841 0.00000 0.09487 0.09569 1.45155 D52 -0.73261 0.00959 0.00000 0.09795 0.09902 -0.63359 D53 -1.28415 0.00137 0.00000 0.02049 0.02078 -1.26338 D54 1.79271 -0.00046 0.00000 -0.01391 -0.01391 1.77881 D55 -3.07250 0.00373 0.00000 0.04034 0.04120 -3.03130 D56 0.00437 0.00189 0.00000 0.00594 0.00651 0.01088 D57 0.76943 -0.01014 0.00000 -0.10129 -0.10229 0.66714 D58 -2.43689 -0.01198 0.00000 -0.13569 -0.13698 -2.57386 D59 -1.05742 -0.00229 0.00000 -0.03823 -0.03795 -1.09537 D60 1.10297 -0.00055 0.00000 -0.02608 -0.02561 1.07736 D61 3.13600 -0.00110 0.00000 -0.03394 -0.03328 3.10271 D62 -3.04838 0.00377 0.00000 0.04259 0.04226 -3.00612 D63 -0.88799 0.00550 0.00000 0.05473 0.05460 -0.83339 D64 1.14504 0.00496 0.00000 0.04688 0.04693 1.19197 D65 0.72048 -0.00953 0.00000 -0.09386 -0.09477 0.62571 D66 2.88087 -0.00779 0.00000 -0.08171 -0.08243 2.79844 D67 -1.36929 -0.00833 0.00000 -0.08957 -0.09010 -1.45939 D68 1.21110 -0.00064 0.00000 0.00213 0.00181 1.21291 D69 -1.86615 0.00107 0.00000 0.03273 0.03254 -1.83361 D70 3.04093 -0.00361 0.00000 -0.03310 -0.03393 3.00699 D71 -0.03632 -0.00191 0.00000 -0.00250 -0.00320 -0.03953 D72 -0.74634 0.01021 0.00000 0.10034 0.10099 -0.64535 D73 2.45960 0.01192 0.00000 0.13094 0.13172 2.59132 D74 0.00514 -0.00021 0.00000 -0.00380 -0.00357 0.00157 D75 -2.14992 -0.00181 0.00000 -0.01597 -0.01590 -2.16582 D76 2.07345 -0.00148 0.00000 -0.00738 -0.00751 2.06594 D77 2.16046 0.00145 0.00000 0.00777 0.00800 2.16846 D78 0.00539 -0.00015 0.00000 -0.00440 -0.00434 0.00106 D79 -2.05442 0.00018 0.00000 0.00419 0.00405 -2.05037 D80 -2.06226 0.00123 0.00000 0.00099 0.00129 -2.06097 D81 2.06586 -0.00037 0.00000 -0.01118 -0.01105 2.05481 D82 0.00605 -0.00004 0.00000 -0.00259 -0.00266 0.00339 D83 -0.01553 0.00001 0.00000 0.00113 0.00083 -0.01469 D84 -3.09236 0.00175 0.00000 0.03452 0.03399 -3.05837 D85 3.06170 -0.00159 0.00000 -0.02840 -0.02836 3.03334 D86 -0.01514 0.00015 0.00000 0.00499 0.00480 -0.01034 Item Value Threshold Converged? Maximum Force 0.014368 0.000450 NO RMS Force 0.004431 0.000300 NO Maximum Displacement 0.271716 0.001800 NO RMS Displacement 0.080453 0.001200 NO Predicted change in Energy=-2.623318D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.617534 -1.100377 -0.913045 2 8 0 -2.314888 0.040715 -0.461908 3 6 0 -1.580630 1.174745 -0.855314 4 8 0 -1.997178 2.252462 -0.465428 5 8 0 -2.073586 -2.177155 -0.567796 6 6 0 -0.448802 -0.656823 -1.722144 7 1 0 -0.182849 -1.229499 -2.614152 8 6 0 -0.419117 0.731032 -1.684401 9 1 0 -0.133874 1.339553 -2.547283 10 6 0 1.162595 1.336028 -0.123649 11 1 0 1.059050 2.431502 -0.209765 12 6 0 1.215551 -1.357571 -0.069313 13 1 0 1.124690 -2.454417 -0.134851 14 6 0 0.707721 0.767307 1.175168 15 1 0 -0.317705 1.148500 1.426560 16 1 0 1.412472 1.158253 1.960609 17 6 0 0.737045 -0.756505 1.204078 18 1 0 -0.273130 -1.167439 1.469351 19 1 0 1.453558 -1.088333 2.006253 20 6 0 2.204676 -0.719505 -0.776978 21 6 0 2.184890 0.706215 -0.799882 22 1 0 2.904855 1.263507 -1.413326 23 1 0 2.935017 -1.273919 -1.381104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411353 0.000000 3 C 2.276153 1.407098 0.000000 4 O 3.403824 2.234452 1.219425 0.000000 5 O 1.219275 2.233470 3.400133 4.431459 0.000000 6 C 1.489065 2.357336 2.321006 3.527143 2.506761 7 H 2.229072 3.284995 3.290546 4.475809 2.942875 8 C 2.320614 2.359020 1.494450 2.508171 3.527269 9 H 3.290173 3.285208 2.232270 2.939290 4.477509 10 C 3.779991 3.726278 2.843701 3.307693 4.797144 11 H 4.486967 4.142813 2.994008 3.072124 5.584023 12 C 2.967221 3.817504 3.853447 4.848801 3.426168 13 H 3.155757 4.261848 4.583518 5.657742 3.239334 14 C 3.640836 3.513420 3.086327 3.494813 4.409473 15 H 3.495819 2.963484 2.608182 2.760250 4.256824 16 H 4.747655 4.583742 4.109544 4.325351 5.447052 17 C 3.185043 3.567263 3.652730 4.395123 3.613506 18 H 2.736371 3.059113 3.549570 4.290855 2.900196 19 H 4.237222 4.644110 4.745143 5.401638 4.500223 20 C 3.843548 4.593873 4.233540 5.156086 4.524602 21 C 4.211295 4.561263 3.794962 4.471289 5.148039 22 H 5.127400 5.444827 4.520933 5.089840 6.110479 23 H 4.579838 5.489507 5.163669 6.131914 5.153970 6 7 8 9 10 6 C 0.000000 7 H 1.092872 0.000000 8 C 1.388685 2.182646 0.000000 9 H 2.183014 2.570389 1.093721 0.000000 10 C 3.020470 3.820309 2.302994 2.748609 0.000000 11 H 3.754818 4.552617 2.692792 2.842431 1.103721 12 C 2.448054 2.906567 3.105304 3.903301 2.694667 13 H 2.868226 3.058924 3.864134 4.668835 3.790651 14 C 3.429301 4.374849 3.073795 3.859066 1.489053 15 H 3.631902 4.690461 3.140484 3.982678 2.151651 16 H 4.507938 5.401375 4.101626 4.769187 2.106697 17 C 3.158946 3.955858 3.448592 4.384594 2.514487 18 H 3.236854 4.084973 3.683973 4.736850 3.296407 19 H 4.207863 4.903662 4.520832 5.399005 3.240164 20 C 2.817483 3.055418 3.132373 3.583645 2.395409 21 C 3.105603 3.555946 2.750244 2.971732 1.378057 22 H 3.876861 4.146200 3.377247 3.244305 2.168870 23 H 3.456493 3.353128 3.919442 4.196224 3.396247 11 12 13 14 15 11 H 0.000000 12 C 3.794904 0.000000 13 H 4.886934 1.102552 0.000000 14 C 2.193403 2.514306 3.502787 0.000000 15 H 2.493813 3.296802 4.183242 1.122499 0.000000 16 H 2.540982 3.238631 4.186305 1.125358 1.810750 17 C 3.502289 1.487203 2.196793 1.524369 2.188844 18 H 4.188855 2.149374 2.486699 2.189031 2.316763 19 H 4.177990 2.106445 2.560989 2.165727 2.911501 20 C 3.400446 1.373421 2.142106 2.874432 3.835026 21 C 2.142981 2.394277 3.399395 2.467100 3.378703 22 H 2.493947 3.395610 4.315837 3.431314 4.296868 23 H 4.315256 2.164337 2.494796 3.957522 4.932676 16 17 18 19 20 16 H 0.000000 17 C 2.166758 0.000000 18 H 2.914006 1.122359 0.000000 19 H 2.247425 1.125604 1.809965 0.000000 20 C 3.412908 2.465744 3.374339 2.906301 0.000000 21 C 2.901943 2.872571 3.834300 3.410225 1.426041 22 H 3.690762 3.953562 4.931421 4.396695 2.197163 23 H 4.404617 3.432487 4.292859 3.701804 1.098063 21 22 23 21 C 0.000000 22 H 1.097833 0.000000 23 H 2.195778 2.537810 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 1.484334 1.152207 -0.199837 2 8 0 2.113050 0.016510 0.354083 3 6 0 1.483472 -1.123841 -0.178041 4 8 0 1.845549 -2.200137 0.266352 5 8 0 1.849927 2.231206 0.234601 6 6 0 0.487417 0.701113 -1.209780 7 1 0 0.373015 1.283123 -2.127683 8 6 0 0.479384 -0.687473 -1.195278 9 1 0 0.364556 -1.287131 -2.102720 10 6 0 -1.342373 -1.344833 0.050861 11 1 0 -1.203162 -2.436816 -0.029101 12 6 0 -1.458272 1.346220 0.128540 13 1 0 -1.379257 2.445394 0.093958 14 6 0 -1.137444 -0.788908 1.416962 15 1 0 -0.165682 -1.155991 1.842324 16 1 0 -1.962734 -1.204580 2.059257 17 6 0 -1.202060 0.733504 1.459220 18 1 0 -0.263691 1.157838 1.905419 19 1 0 -2.056425 1.039931 2.124914 20 6 0 -2.292631 0.702210 -0.752018 21 6 0 -2.240438 -0.722400 -0.788841 22 1 0 -2.828382 -1.282431 -1.527708 23 1 0 -2.914781 1.253243 -1.469675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1856219 0.8376909 0.6621479 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 465.4956979289 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999739 0.002038 -0.022762 -0.000415 Ang= 2.62 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) = -0.355139430552E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 0.9992 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 0.005961884 -0.002261882 0.007278757 2 8 0.000749518 -0.000135339 0.002534012 3 6 0.005779018 0.001588831 0.006767694 4 8 -0.001391115 0.000663539 -0.001377715 5 8 -0.001311042 -0.000498424 -0.001433197 6 6 -0.016518289 0.010721602 -0.009229904 7 1 0.014651394 -0.007690245 0.009161278 8 6 -0.019001801 -0.010635527 -0.011719560 9 1 0.014149179 0.006332767 0.009002504 10 6 0.028113118 0.012647915 0.009323399 11 1 -0.006158144 -0.000878104 -0.003505655 12 6 0.024244300 -0.009216452 0.007604658 13 1 -0.006351665 0.000634155 -0.003589617 14 6 -0.010114452 -0.005366273 -0.006415655 15 1 -0.000543544 -0.000808516 0.000089803 16 1 -0.000844287 0.001250888 0.000406023 17 6 -0.010938145 0.004313400 -0.006442498 18 1 -0.000721672 0.000951793 -0.000031212 19 1 -0.000698695 -0.001482067 0.000295643 20 6 -0.006391529 0.004371974 -0.000863099 21 6 -0.007136614 -0.004315054 0.000731253 22 1 -0.002726917 -0.001057798 -0.004250694 23 1 -0.002800499 0.000868814 -0.004336219 ------------------------------------------------------------------- Cartesian Forces: Max 0.028113118 RMS 0.007959244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008033949 RMS 0.002770368 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 --- -0.11711 0.00018 0.00136 0.00246 0.00632 Eigenvalues --- 0.00684 0.01032 0.01082 0.01343 0.01450 Eigenvalues --- 0.01527 0.01881 0.01944 0.01982 0.02619 Eigenvalues --- 0.02708 0.02930 0.03200 0.03313 0.03497 Eigenvalues --- 0.03597 0.03641 0.03730 0.03760 0.03893 Eigenvalues --- 0.04275 0.04996 0.06572 0.06968 0.07103 Eigenvalues --- 0.07962 0.09412 0.09891 0.10009 0.10618 Eigenvalues --- 0.12275 0.14489 0.15689 0.15745 0.19006 Eigenvalues --- 0.25827 0.27164 0.28529 0.28833 0.29007 Eigenvalues --- 0.31962 0.32135 0.32227 0.32516 0.32657 Eigenvalues --- 0.32720 0.33519 0.36175 0.36606 0.36875 Eigenvalues --- 0.37985 0.38577 0.40655 0.42695 0.56604 Eigenvalues --- 0.69517 1.18703 1.19387 Eigenvectors required to have negative eigenvalues: R9 R11 R8 R14 R17 1 0.64335 0.64026 -0.20485 -0.14064 -0.14033 R23 D54 D20 D18 D69 1 0.10260 -0.06387 0.05982 -0.05953 0.05874 RFO step: Lambda0=1.729955150D-05 Lambda=-2.39351000D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.793 Iteration 1 RMS(Cart)= 0.07175652 RMS(Int)= 0.00205221 Iteration 2 RMS(Cart)= 0.00237189 RMS(Int)= 0.00104970 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00104970 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66707 0.00105 0.00000 -0.00124 -0.00187 2.66520 R2 2.30410 0.00052 0.00000 0.00052 0.00052 2.30462 R3 2.81393 0.00039 0.00000 0.00092 0.00117 2.81509 R4 2.65903 0.00113 0.00000 0.00402 0.00341 2.66244 R5 2.30438 0.00062 0.00000 0.00049 0.00049 2.30487 R6 2.82410 0.00035 0.00000 -0.00369 -0.00348 2.82063 R7 2.06523 0.00012 0.00000 -0.00505 -0.00505 2.06017 R8 2.62423 -0.00229 0.00000 0.00600 0.00642 2.63065 R9 4.62615 -0.00684 0.00000 -0.16946 -0.16988 4.45627 R10 2.06683 0.00011 0.00000 -0.00533 -0.00533 2.06150 R11 4.35203 -0.00270 0.00000 0.02270 0.02291 4.37494 R12 2.08573 -0.00002 0.00000 -0.00283 -0.00283 2.08291 R13 2.81390 0.00028 0.00000 -0.00326 -0.00253 2.81138 R14 2.60415 -0.00282 0.00000 -0.00953 -0.00937 2.59478 R15 2.08352 0.00011 0.00000 -0.00209 -0.00209 2.08144 R16 2.81041 0.00019 0.00000 -0.00228 -0.00288 2.80752 R17 2.59539 -0.00140 0.00000 0.00103 0.00107 2.59646 R18 2.12121 0.00024 0.00000 0.00254 0.00254 2.12376 R19 2.12662 0.00019 0.00000 0.00176 0.00176 2.12838 R20 2.88064 0.00003 0.00000 -0.00257 -0.00241 2.87823 R21 2.12095 0.00029 0.00000 0.00269 0.00269 2.12364 R22 2.12708 0.00020 0.00000 0.00151 0.00151 2.12859 R23 2.69483 0.00047 0.00000 0.00052 0.00073 2.69556 R24 2.07504 0.00008 0.00000 0.00110 0.00110 2.07614 R25 2.07460 0.00005 0.00000 0.00149 0.00149 2.07610 A1 2.02494 0.00024 0.00000 0.00133 0.00102 2.02596 A2 1.89722 -0.00057 0.00000 -0.00012 0.00048 1.89770 A3 2.36099 0.00033 0.00000 -0.00125 -0.00155 2.35944 A4 1.88011 -0.00023 0.00000 0.00052 0.00014 1.88025 A5 2.03156 0.00015 0.00000 -0.00306 -0.00336 2.02820 A6 1.89800 -0.00057 0.00000 0.00053 0.00108 1.89908 A7 2.35361 0.00041 0.00000 0.00248 0.00219 2.35580 A8 2.06964 0.00189 0.00000 0.03233 0.02596 2.09560 A9 1.87518 0.00065 0.00000 -0.00036 -0.00080 1.87438 A10 1.65238 -0.00250 0.00000 -0.02187 -0.02133 1.63105 A11 2.14204 0.00263 0.00000 0.05117 0.04924 2.19128 A12 1.80866 -0.00655 0.00000 -0.13334 -0.13183 1.67683 A13 1.82678 0.00139 0.00000 0.03502 0.03455 1.86133 A14 1.87045 0.00064 0.00000 -0.00043 -0.00078 1.86967 A15 2.06598 0.00175 0.00000 0.03155 0.02754 2.09352 A16 1.65071 -0.00202 0.00000 -0.00339 -0.00357 1.64713 A17 2.14144 0.00277 0.00000 0.05259 0.04832 2.18977 A18 1.87092 0.00056 0.00000 -0.01236 -0.01239 1.85853 A19 1.78175 -0.00606 0.00000 -0.10358 -0.10135 1.68039 A20 1.71472 -0.00063 0.00000 -0.00363 -0.00374 1.71098 A21 1.85562 -0.00573 0.00000 -0.09913 -0.09846 1.75715 A22 1.62770 -0.00229 0.00000 -0.01975 -0.01892 1.60878 A23 2.00256 0.00078 0.00000 0.01240 0.00894 2.01151 A24 2.07707 0.00125 0.00000 0.02533 0.02383 2.10090 A25 2.07155 0.00263 0.00000 0.02860 0.02478 2.09632 A26 1.76054 -0.00152 0.00000 -0.03614 -0.03648 1.72406 A27 1.81693 -0.00489 0.00000 -0.07044 -0.07074 1.74619 A28 1.57956 -0.00189 0.00000 0.00458 0.00583 1.58540 A29 2.01136 0.00062 0.00000 0.00701 0.00390 2.01525 A30 2.08392 0.00124 0.00000 0.02140 0.02053 2.10445 A31 2.07731 0.00228 0.00000 0.02252 0.02033 2.09764 A32 1.92272 0.00023 0.00000 -0.00031 -0.00049 1.92223 A33 1.85959 -0.00040 0.00000 -0.00108 -0.00103 1.85856 A34 1.97410 0.00061 0.00000 0.01184 0.01204 1.98614 A35 1.87319 -0.00016 0.00000 -0.00518 -0.00516 1.86803 A36 1.93135 0.00024 0.00000 -0.00520 -0.00520 1.92615 A37 1.89862 -0.00060 0.00000 -0.00079 -0.00095 1.89767 A38 1.97573 0.00062 0.00000 0.01318 0.01193 1.98766 A39 1.92195 0.00004 0.00000 -0.00389 -0.00337 1.91859 A40 1.86110 -0.00034 0.00000 -0.00106 -0.00083 1.86027 A41 1.93175 0.00043 0.00000 -0.00295 -0.00257 1.92918 A42 1.89700 -0.00074 0.00000 -0.00322 -0.00289 1.89411 A43 1.87188 -0.00009 0.00000 -0.00281 -0.00301 1.86887 A44 2.05190 0.00091 0.00000 0.01231 0.01166 2.06356 A45 2.12695 0.00025 0.00000 -0.00253 -0.00231 2.12465 A46 2.10039 -0.00126 0.00000 -0.01187 -0.01171 2.08868 A47 2.04805 0.00120 0.00000 0.01519 0.01464 2.06269 A48 2.12787 0.00007 0.00000 -0.00327 -0.00320 2.12466 A49 2.10295 -0.00138 0.00000 -0.01427 -0.01411 2.08884 D1 3.05196 -0.00124 0.00000 -0.00281 -0.00317 3.04879 D2 -0.08271 -0.00090 0.00000 0.00149 0.00131 -0.08140 D3 -2.47052 -0.00734 0.00000 -0.13206 -0.13289 -2.60340 D4 0.05564 0.00061 0.00000 -0.00105 -0.00089 0.05475 D5 1.92272 0.00132 0.00000 0.02841 0.02817 1.95089 D6 0.67992 -0.00691 0.00000 -0.12658 -0.12720 0.55272 D7 -3.07711 0.00105 0.00000 0.00443 0.00480 -3.07231 D8 -1.21003 0.00176 0.00000 0.03389 0.03386 -1.17617 D9 -3.05749 0.00138 0.00000 0.00637 0.00642 -3.05107 D10 0.07831 0.00087 0.00000 -0.00127 -0.00113 0.07717 D11 -0.04377 -0.00051 0.00000 0.00069 0.00065 -0.04311 D12 2.47018 0.00729 0.00000 0.12985 0.12960 2.59978 D13 -1.95634 -0.00051 0.00000 0.01514 0.01525 -1.94110 D14 3.09050 -0.00116 0.00000 -0.00899 -0.00896 3.08155 D15 -0.67874 0.00664 0.00000 0.12017 0.11999 -0.55875 D16 1.17793 -0.00116 0.00000 0.00546 0.00564 1.18356 D17 -0.00712 -0.00006 0.00000 0.00026 0.00019 -0.00693 D18 -2.48761 -0.00778 0.00000 -0.12521 -0.12711 -2.61472 D19 1.74779 -0.00186 0.00000 -0.00826 -0.00862 1.73917 D20 2.48766 0.00794 0.00000 0.12866 0.12982 2.61748 D21 0.00717 0.00022 0.00000 0.00318 0.00252 0.00969 D22 -2.04062 0.00614 0.00000 0.12013 0.12101 -1.91961 D23 -1.74927 0.00197 0.00000 0.01159 0.01133 -1.73794 D24 2.05342 -0.00575 0.00000 -0.11388 -0.11597 1.93746 D25 0.00564 0.00017 0.00000 0.00307 0.00252 0.00816 D26 1.21158 -0.00030 0.00000 -0.00539 -0.00370 1.20788 D27 -0.87819 0.00141 0.00000 0.02705 0.02686 -0.85133 D28 -2.97539 0.00036 0.00000 0.01320 0.01426 -2.96113 D29 -0.89875 0.00011 0.00000 -0.00024 -0.00075 -0.89950 D30 -2.98851 0.00182 0.00000 0.03220 0.02980 -2.95871 D31 1.19747 0.00077 0.00000 0.01835 0.01721 1.21467 D32 3.12104 -0.00014 0.00000 -0.00620 -0.00540 3.11564 D33 1.03128 0.00158 0.00000 0.02624 0.02515 1.05643 D34 -1.06593 0.00052 0.00000 0.01240 0.01256 -1.05337 D35 -1.22350 0.00011 0.00000 0.00039 -0.00006 -1.22355 D36 0.85141 -0.00117 0.00000 -0.01999 -0.02053 0.83089 D37 2.96640 -0.00061 0.00000 -0.02099 -0.02016 2.94624 D38 -3.13566 0.00005 0.00000 0.00447 0.00437 -3.13129 D39 -1.06075 -0.00123 0.00000 -0.01592 -0.01610 -1.07685 D40 1.05424 -0.00068 0.00000 -0.01691 -0.01573 1.03850 D41 0.87630 0.00003 0.00000 0.00981 0.00862 0.88492 D42 2.95121 -0.00125 0.00000 -0.01057 -0.01185 2.93936 D43 -1.21699 -0.00070 0.00000 -0.01157 -0.01149 -1.22847 D44 -1.00458 0.00032 0.00000 0.00939 0.00904 -0.99554 D45 -3.03103 0.00061 0.00000 0.01626 0.01594 -3.01508 D46 1.16702 0.00126 0.00000 0.01106 0.01073 1.17775 D47 0.87034 -0.00338 0.00000 -0.04632 -0.04639 0.82395 D48 -1.15611 -0.00309 0.00000 -0.03945 -0.03948 -1.19559 D49 3.04193 -0.00244 0.00000 -0.04465 -0.04469 2.99724 D50 -2.80518 0.00559 0.00000 0.08369 0.08422 -2.72096 D51 1.45155 0.00588 0.00000 0.09056 0.09113 1.54268 D52 -0.63359 0.00653 0.00000 0.08535 0.08591 -0.54767 D53 -1.26338 0.00068 0.00000 0.02970 0.02976 -1.23362 D54 1.77881 -0.00064 0.00000 0.00203 0.00191 1.78072 D55 -3.03130 0.00252 0.00000 0.04101 0.04149 -2.98982 D56 0.01088 0.00120 0.00000 0.01335 0.01364 0.02452 D57 0.66714 -0.00672 0.00000 -0.09070 -0.09132 0.57581 D58 -2.57386 -0.00803 0.00000 -0.11836 -0.11917 -2.69304 D59 -1.09537 -0.00216 0.00000 -0.05072 -0.05040 -1.14578 D60 1.07736 -0.00111 0.00000 -0.04786 -0.04757 1.02979 D61 3.10271 -0.00139 0.00000 -0.05376 -0.05329 3.04942 D62 -3.00612 0.00225 0.00000 0.03065 0.03054 -2.97558 D63 -0.83339 0.00330 0.00000 0.03350 0.03337 -0.80002 D64 1.19197 0.00303 0.00000 0.02760 0.02765 1.21961 D65 0.62571 -0.00657 0.00000 -0.07984 -0.08016 0.54555 D66 2.79844 -0.00552 0.00000 -0.07699 -0.07733 2.72111 D67 -1.45939 -0.00580 0.00000 -0.08289 -0.08305 -1.54244 D68 1.21291 0.00033 0.00000 0.00623 0.00593 1.21884 D69 -1.83361 0.00152 0.00000 0.03202 0.03168 -1.80193 D70 3.00699 -0.00235 0.00000 -0.02996 -0.03030 2.97670 D71 -0.03953 -0.00116 0.00000 -0.00418 -0.00455 -0.04408 D72 -0.64535 0.00669 0.00000 0.08114 0.08143 -0.56392 D73 2.59132 0.00787 0.00000 0.10693 0.10717 2.69849 D74 0.00157 -0.00013 0.00000 -0.00324 -0.00296 -0.00139 D75 -2.16582 -0.00098 0.00000 -0.00567 -0.00544 -2.17127 D76 2.06594 -0.00067 0.00000 0.00139 0.00141 2.06735 D77 2.16846 0.00081 0.00000 0.00116 0.00134 2.16979 D78 0.00106 -0.00004 0.00000 -0.00127 -0.00115 -0.00009 D79 -2.05037 0.00027 0.00000 0.00579 0.00571 -2.04465 D80 -2.06097 0.00039 0.00000 -0.00864 -0.00849 -2.06946 D81 2.05481 -0.00045 0.00000 -0.01107 -0.01097 2.04384 D82 0.00339 -0.00015 0.00000 -0.00401 -0.00411 -0.00072 D83 -0.01469 0.00006 0.00000 0.00663 0.00620 -0.00849 D84 -3.05837 0.00127 0.00000 0.03325 0.03285 -3.02552 D85 3.03334 -0.00102 0.00000 -0.01824 -0.01850 3.01485 D86 -0.01034 0.00019 0.00000 0.00839 0.00815 -0.00219 Item Value Threshold Converged? Maximum Force 0.008034 0.000450 NO RMS Force 0.002770 0.000300 NO Maximum Displacement 0.277866 0.001800 NO RMS Displacement 0.072672 0.001200 NO Predicted change in Energy=-1.535043D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551188 -1.108948 -0.817050 2 8 0 -2.253250 0.027843 -0.365453 3 6 0 -1.549650 1.167926 -0.801528 4 8 0 -1.971398 2.243459 -0.410397 5 8 0 -1.975536 -2.187219 -0.436823 6 6 0 -0.413299 -0.661607 -1.668077 7 1 0 -0.064306 -1.289869 -2.487846 8 6 0 -0.406355 0.730400 -1.655540 9 1 0 -0.058354 1.368958 -2.468681 10 6 0 1.210434 1.365574 -0.125079 11 1 0 1.090383 2.457265 -0.218361 12 6 0 1.212760 -1.359315 -0.109216 13 1 0 1.079131 -2.448599 -0.202989 14 6 0 0.658521 0.770665 1.121828 15 1 0 -0.378450 1.160685 1.310512 16 1 0 1.307703 1.137903 1.965765 17 6 0 0.661414 -0.752405 1.129702 18 1 0 -0.372823 -1.147557 1.322310 19 1 0 1.313420 -1.104660 1.977988 20 6 0 2.197329 -0.712487 -0.816376 21 6 0 2.199136 0.713934 -0.820228 22 1 0 2.905858 1.255322 -1.463980 23 1 0 2.901344 -1.258992 -1.458803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410363 0.000000 3 C 2.276928 1.408901 0.000000 4 O 3.403025 2.233923 1.219682 0.000000 5 O 1.219553 2.233544 3.401674 4.430758 0.000000 6 C 1.489682 2.357454 2.321507 3.528291 2.506802 7 H 2.243904 3.321504 3.330266 4.520752 2.943590 8 C 2.323125 2.359857 1.492611 2.507805 3.529886 9 H 3.331134 3.322608 2.245835 2.942961 4.522214 10 C 3.772087 3.720808 2.848634 3.313026 4.782251 11 H 4.478192 4.135651 2.995372 3.075239 5.569453 12 C 2.864109 3.742070 3.807513 4.817629 3.310283 13 H 3.015015 4.154988 4.510875 5.600371 3.074734 14 C 3.489271 3.352939 2.955188 3.381318 4.256375 15 H 3.324616 2.758091 2.415052 2.582908 4.100283 16 H 4.578827 4.398545 3.977848 4.197725 5.254381 17 C 2.968598 3.367424 3.508009 4.275372 3.386177 18 H 2.442723 2.786775 3.355156 4.129976 2.596948 19 H 4.002279 4.415361 4.592116 5.263489 4.221431 20 C 3.769425 4.534211 4.192377 5.126472 4.442037 21 C 4.169874 4.527834 3.776223 4.461027 5.098193 22 H 5.086606 5.415705 4.505334 5.086657 6.060870 23 H 4.501044 5.424130 5.112073 6.091792 5.068530 6 7 8 9 10 6 C 0.000000 7 H 1.090197 0.000000 8 C 1.392081 2.211610 0.000000 9 H 2.211368 2.658903 1.090899 0.000000 10 C 3.021062 3.776110 2.315117 2.665015 0.000000 11 H 3.753678 4.530439 2.699587 2.750990 1.102226 12 C 2.358158 2.700667 3.062607 3.824432 2.724937 13 H 2.750849 2.805472 3.797711 4.582682 3.817228 14 C 3.314177 4.218771 2.974787 3.709935 1.487717 15 H 3.491984 4.531161 2.997230 3.798439 2.151151 16 H 4.405098 5.254630 4.027145 4.645838 2.105451 17 C 2.998469 3.728563 3.331128 4.238703 2.522247 18 H 3.029884 3.825274 3.520715 4.561069 3.304159 19 H 4.058527 4.677190 4.419004 5.270049 3.245852 20 C 2.746518 2.870919 3.092780 3.485775 2.402122 21 C 3.071772 3.452441 2.736166 2.871013 1.373098 22 H 3.838369 4.043288 3.359017 3.131915 2.163163 23 H 3.374540 3.139261 3.864875 4.084824 3.395047 11 12 13 14 15 11 H 0.000000 12 C 3.820101 0.000000 13 H 4.905901 1.101449 0.000000 14 C 2.197096 2.521798 3.506525 0.000000 15 H 2.485165 3.301208 4.176381 1.123844 0.000000 16 H 2.560927 3.248178 4.197468 1.126290 1.809139 17 C 3.507601 1.485678 2.197186 1.523093 2.184930 18 H 4.184421 2.146667 2.475363 2.187107 2.308278 19 H 4.190585 2.105089 2.572494 2.163041 2.905122 20 C 3.410319 1.373987 2.154227 2.885187 3.829760 21 C 2.151924 2.403506 3.411307 2.479576 3.373957 22 H 2.508422 3.396807 4.318109 3.460032 4.300400 23 H 4.316114 2.163970 2.512507 3.976106 4.927574 16 17 18 19 20 16 H 0.000000 17 C 2.165630 0.000000 18 H 2.908870 1.123784 0.000000 19 H 2.242604 1.126404 1.809743 0.000000 20 C 3.457699 2.479485 3.371787 2.956952 0.000000 21 C 2.955699 2.883915 3.830221 3.452795 1.426428 22 H 3.785636 3.974378 4.928184 4.466824 2.189447 23 H 4.473529 3.460386 4.297346 3.789044 1.098643 21 22 23 21 C 0.000000 22 H 1.098623 0.000000 23 H 2.189363 2.514323 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 1.411005 1.155760 -0.239046 2 8 0 2.078477 0.031704 0.290202 3 6 0 1.452988 -1.120739 -0.225202 4 8 0 1.847880 -2.188893 0.211528 5 8 0 1.766882 2.241065 0.188474 6 6 0 0.388547 0.688578 -1.216529 7 1 0 0.124484 1.312232 -2.070845 8 6 0 0.407899 -0.703327 -1.205734 9 1 0 0.169262 -1.346241 -2.054129 10 6 0 -1.362413 -1.374679 0.126575 11 1 0 -1.210659 -2.463517 0.047171 12 6 0 -1.420786 1.349578 0.143731 13 1 0 -1.298893 2.441551 0.066749 14 6 0 -0.970684 -0.772654 1.429424 15 1 0 0.044985 -1.142723 1.736817 16 1 0 -1.705865 -1.155065 2.192182 17 6 0 -1.004778 0.750035 1.437842 18 1 0 -0.007904 1.164915 1.749298 19 1 0 -1.757586 1.086906 2.205034 20 6 0 -2.303692 0.685549 -0.673203 21 6 0 -2.276655 -0.740614 -0.678112 22 1 0 -2.893089 -1.293937 -1.399789 23 1 0 -2.939240 1.219953 -1.392583 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1955990 0.8767868 0.6805102 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 469.0498608150 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999709 0.004469 -0.023580 -0.002492 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) = -0.497323402901E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 0.002866504 -0.000621166 0.003105257 2 8 0.000921934 -0.000017143 0.002139754 3 6 0.003601919 0.001084091 0.003099635 4 8 -0.001527931 0.000692534 -0.001841971 5 8 -0.001495874 -0.000920469 -0.001657555 6 6 -0.014265238 0.015693003 -0.009293369 7 1 0.009775555 -0.003767654 0.006382930 8 6 -0.016475171 -0.016655092 -0.010380929 9 1 0.009597498 0.003456079 0.006534853 10 6 0.019736718 0.005967058 0.007976264 11 1 -0.003183375 -0.000413888 -0.002271472 12 6 0.020033147 -0.003393461 0.004197334 13 1 -0.002970926 0.000217081 -0.002269572 14 6 -0.004546332 -0.002515003 -0.003674901 15 1 0.000329954 -0.000590683 0.001077794 16 1 -0.000927362 0.000806138 0.000398921 17 6 -0.004631476 0.002624372 -0.002820603 18 1 0.000007598 0.000885815 0.001067967 19 1 -0.000947184 -0.001146329 0.000388837 20 6 -0.006704830 0.001502648 0.002026839 21 6 -0.005470999 -0.002860939 0.000795641 22 1 -0.001778354 -0.000541681 -0.002472159 23 1 -0.001945773 0.000514690 -0.002509494 ------------------------------------------------------------------- Cartesian Forces: Max 0.020033147 RMS 0.006246762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008623960 RMS 0.001841050 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 --- -0.11510 0.00029 0.00163 0.00271 0.00571 Eigenvalues --- 0.00634 0.00885 0.01031 0.01359 0.01488 Eigenvalues --- 0.01605 0.01868 0.01952 0.01965 0.02603 Eigenvalues --- 0.02678 0.03124 0.03192 0.03228 0.03435 Eigenvalues --- 0.03595 0.03632 0.03723 0.03805 0.04176 Eigenvalues --- 0.04293 0.05251 0.06554 0.06964 0.07092 Eigenvalues --- 0.07830 0.09408 0.09857 0.09906 0.10531 Eigenvalues --- 0.12126 0.14436 0.15622 0.15649 0.18976 Eigenvalues --- 0.25859 0.27104 0.28414 0.28842 0.29005 Eigenvalues --- 0.31955 0.32134 0.32225 0.32474 0.32655 Eigenvalues --- 0.32713 0.33505 0.36159 0.36599 0.36850 Eigenvalues --- 0.37983 0.38540 0.40647 0.42594 0.56572 Eigenvalues --- 0.69513 1.18703 1.19382 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R14 R17 1 0.64820 0.59667 -0.20081 -0.13967 -0.13666 R23 D20 D18 D58 D73 1 0.10350 0.09040 -0.08967 -0.08439 0.08138 RFO step: Lambda0=1.452676960D-03 Lambda=-1.15363174D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.642 Iteration 1 RMS(Cart)= 0.06780065 RMS(Int)= 0.00256878 Iteration 2 RMS(Cart)= 0.00326568 RMS(Int)= 0.00072363 Iteration 3 RMS(Cart)= 0.00000518 RMS(Int)= 0.00072361 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66520 -0.00021 0.00000 -0.00248 -0.00315 2.66205 R2 2.30462 0.00082 0.00000 0.00069 0.00069 2.30531 R3 2.81509 0.00061 0.00000 0.00491 0.00521 2.82030 R4 2.66244 -0.00019 0.00000 0.00074 0.00003 2.66246 R5 2.30487 0.00055 0.00000 0.00041 0.00041 2.30528 R6 2.82063 0.00003 0.00000 -0.00022 -0.00001 2.82062 R7 2.06017 0.00050 0.00000 0.00050 0.00050 2.06067 R8 2.63065 -0.00862 0.00000 -0.00242 -0.00111 2.62954 R9 4.45627 0.00269 0.00000 -0.16573 -0.16574 4.29053 R10 2.06150 0.00021 0.00000 -0.00077 -0.00077 2.06073 R11 4.37494 0.00451 0.00000 -0.06155 -0.06127 4.31367 R12 2.08291 0.00013 0.00000 -0.00138 -0.00138 2.08153 R13 2.81138 0.00087 0.00000 0.00012 0.00013 2.81151 R14 2.59478 -0.00399 0.00000 0.01210 0.01211 2.60689 R15 2.08144 0.00034 0.00000 0.00011 0.00011 2.08155 R16 2.80752 0.00188 0.00000 0.00373 0.00362 2.81115 R17 2.59646 -0.00605 0.00000 0.00538 0.00504 2.60150 R18 2.12376 -0.00033 0.00000 -0.00026 -0.00026 2.12350 R19 2.12838 0.00003 0.00000 0.00077 0.00077 2.12915 R20 2.87823 -0.00016 0.00000 -0.00401 -0.00411 2.87412 R21 2.12364 -0.00014 0.00000 0.00019 0.00019 2.12383 R22 2.12859 0.00010 0.00000 0.00050 0.00050 2.12909 R23 2.69556 -0.00242 0.00000 -0.01228 -0.01262 2.68294 R24 2.07614 -0.00004 0.00000 0.00077 0.00077 2.07691 R25 2.07610 0.00004 0.00000 0.00056 0.00056 2.07666 A1 2.02596 0.00027 0.00000 0.00240 0.00204 2.02801 A2 1.89770 -0.00018 0.00000 0.00247 0.00310 1.90080 A3 2.35944 -0.00009 0.00000 -0.00470 -0.00506 2.35438 A4 1.88025 -0.00167 0.00000 -0.00107 -0.00146 1.87879 A5 2.02820 0.00022 0.00000 -0.00014 -0.00044 2.02776 A6 1.89908 -0.00021 0.00000 0.00198 0.00248 1.90155 A7 2.35580 -0.00001 0.00000 -0.00162 -0.00193 2.35387 A8 2.09560 -0.00007 0.00000 0.00550 0.00714 2.10274 A9 1.87438 0.00080 0.00000 -0.00178 -0.00254 1.87184 A10 1.63105 0.00055 0.00000 0.08038 0.07937 1.71042 A11 2.19128 0.00137 0.00000 0.02664 0.02388 2.21516 A12 1.67683 -0.00472 0.00000 -0.13565 -0.13504 1.54178 A13 1.86133 0.00058 0.00000 0.01743 0.01732 1.87865 A14 1.86967 0.00125 0.00000 0.00103 0.00061 1.87028 A15 2.09352 -0.00021 0.00000 0.00341 0.00469 2.09821 A16 1.64713 0.00026 0.00000 0.07675 0.07594 1.72308 A17 2.18977 0.00120 0.00000 0.02972 0.02655 2.21632 A18 1.85853 0.00041 0.00000 0.00654 0.00659 1.86512 A19 1.68039 -0.00445 0.00000 -0.12791 -0.12732 1.55307 A20 1.71098 -0.00060 0.00000 0.00468 0.00451 1.71549 A21 1.75715 -0.00037 0.00000 0.00634 0.00588 1.76303 A22 1.60878 -0.00310 0.00000 -0.06141 -0.06127 1.54751 A23 2.01151 0.00021 0.00000 0.02077 0.02050 2.03201 A24 2.10090 0.00039 0.00000 0.00116 0.00030 2.10120 A25 2.09632 0.00109 0.00000 -0.00107 -0.00145 2.09487 A26 1.72406 -0.00103 0.00000 -0.01736 -0.01743 1.70663 A27 1.74619 -0.00030 0.00000 0.02012 0.02014 1.76633 A28 1.58540 -0.00250 0.00000 -0.04045 -0.04062 1.54477 A29 2.01525 0.00019 0.00000 0.01444 0.01441 2.02966 A30 2.10445 0.00010 0.00000 0.00042 -0.00046 2.10400 A31 2.09764 0.00121 0.00000 -0.00029 -0.00021 2.09743 A32 1.92223 0.00104 0.00000 0.00783 0.00783 1.93006 A33 1.85856 0.00009 0.00000 -0.00050 -0.00046 1.85810 A34 1.98614 -0.00070 0.00000 0.00724 0.00716 1.99330 A35 1.86803 -0.00065 0.00000 -0.01065 -0.01067 1.85736 A36 1.92615 -0.00003 0.00000 -0.00884 -0.00891 1.91724 A37 1.89767 0.00024 0.00000 0.00406 0.00410 1.90178 A38 1.98766 -0.00061 0.00000 0.00644 0.00623 1.99389 A39 1.91859 0.00114 0.00000 0.00785 0.00798 1.92657 A40 1.86027 -0.00006 0.00000 -0.00192 -0.00194 1.85833 A41 1.92918 -0.00023 0.00000 -0.00894 -0.00899 1.92019 A42 1.89411 0.00036 0.00000 0.00549 0.00561 1.89973 A43 1.86887 -0.00062 0.00000 -0.00972 -0.00974 1.85913 A44 2.06356 0.00115 0.00000 0.00749 0.00720 2.07076 A45 2.12465 -0.00037 0.00000 -0.00659 -0.00647 2.11817 A46 2.08868 -0.00087 0.00000 -0.00212 -0.00201 2.08667 A47 2.06269 0.00093 0.00000 0.00858 0.00866 2.07134 A48 2.12466 -0.00018 0.00000 -0.00741 -0.00749 2.11718 A49 2.08884 -0.00085 0.00000 -0.00249 -0.00254 2.08630 D1 3.04879 0.00006 0.00000 0.04055 0.04114 3.08994 D2 -0.08140 -0.00007 0.00000 0.02905 0.02943 -0.05197 D3 -2.60340 -0.00418 0.00000 -0.08319 -0.08256 -2.68596 D4 0.05475 0.00007 0.00000 -0.02023 -0.02045 0.03430 D5 1.95089 0.00101 0.00000 0.02618 0.02680 1.97769 D6 0.55272 -0.00435 0.00000 -0.09793 -0.09748 0.45524 D7 -3.07231 -0.00011 0.00000 -0.03497 -0.03538 -3.10769 D8 -1.17617 0.00083 0.00000 0.01144 0.01187 -1.16430 D9 -3.05107 -0.00011 0.00000 -0.04041 -0.04108 -3.09215 D10 0.07717 0.00013 0.00000 -0.02681 -0.02724 0.04994 D11 -0.04311 -0.00020 0.00000 0.01416 0.01446 -0.02866 D12 2.59978 0.00413 0.00000 0.08291 0.08204 2.68182 D13 -1.94110 -0.00096 0.00000 -0.01994 -0.02078 -1.96188 D14 3.08155 0.00010 0.00000 0.03143 0.03202 3.11357 D15 -0.55875 0.00443 0.00000 0.10018 0.09960 -0.45914 D16 1.18356 -0.00066 0.00000 -0.00267 -0.00322 1.18034 D17 -0.00693 0.00008 0.00000 0.00366 0.00360 -0.00333 D18 -2.61472 -0.00403 0.00000 -0.05960 -0.06113 -2.67585 D19 1.73917 0.00095 0.00000 0.09122 0.09079 1.82995 D20 2.61748 0.00410 0.00000 0.06286 0.06421 2.68169 D21 0.00969 -0.00001 0.00000 -0.00040 -0.00051 0.00917 D22 -1.91961 0.00498 0.00000 0.15042 0.15141 -1.76820 D23 -1.73794 -0.00102 0.00000 -0.09099 -0.09056 -1.82850 D24 1.93746 -0.00513 0.00000 -0.15425 -0.15529 1.78217 D25 0.00816 -0.00014 0.00000 -0.00342 -0.00337 0.00479 D26 1.20788 -0.00063 0.00000 -0.02497 -0.02709 1.18079 D27 -0.85133 -0.00045 0.00000 -0.04064 -0.04253 -0.89386 D28 -2.96113 -0.00111 0.00000 -0.03412 -0.03570 -2.99683 D29 -0.89950 -0.00001 0.00000 -0.02528 -0.02375 -0.92325 D30 -2.95871 0.00017 0.00000 -0.04096 -0.03919 -2.99790 D31 1.21467 -0.00049 0.00000 -0.03443 -0.03236 1.18231 D32 3.11564 0.00050 0.00000 0.00325 0.00302 3.11866 D33 1.05643 0.00067 0.00000 -0.01242 -0.01242 1.04401 D34 -1.05337 0.00002 0.00000 -0.00589 -0.00559 -1.05896 D35 -1.22355 0.00083 0.00000 0.02721 0.02892 -1.19463 D36 0.83089 0.00078 0.00000 0.05199 0.05340 0.88428 D37 2.94624 0.00110 0.00000 0.03695 0.03869 2.98493 D38 -3.13129 -0.00065 0.00000 -0.00121 -0.00070 -3.13199 D39 -1.07685 -0.00070 0.00000 0.02358 0.02378 -1.05308 D40 1.03850 -0.00039 0.00000 0.00853 0.00907 1.04757 D41 0.88492 -0.00003 0.00000 0.02423 0.02243 0.90735 D42 2.93936 -0.00007 0.00000 0.04902 0.04691 2.98626 D43 -1.22847 0.00024 0.00000 0.03397 0.03220 -1.19627 D44 -0.99554 -0.00063 0.00000 -0.03929 -0.03925 -1.03478 D45 -3.01508 -0.00044 0.00000 -0.03041 -0.03036 -3.04544 D46 1.17775 -0.00038 0.00000 -0.03941 -0.03945 1.13830 D47 0.82395 -0.00146 0.00000 -0.02399 -0.02412 0.79983 D48 -1.19559 -0.00126 0.00000 -0.01511 -0.01524 -1.21083 D49 2.99724 -0.00120 0.00000 -0.02411 -0.02433 2.97291 D50 -2.72096 0.00298 0.00000 0.03017 0.03019 -2.69077 D51 1.54268 0.00317 0.00000 0.03904 0.03907 1.58175 D52 -0.54767 0.00323 0.00000 0.03004 0.02998 -0.51769 D53 -1.23362 -0.00063 0.00000 -0.00196 -0.00207 -1.23569 D54 1.78072 -0.00158 0.00000 -0.01404 -0.01408 1.76665 D55 -2.98982 0.00188 0.00000 0.02945 0.02918 -2.96064 D56 0.02452 0.00093 0.00000 0.01737 0.01717 0.04169 D57 0.57581 -0.00275 0.00000 -0.03195 -0.03193 0.54388 D58 -2.69304 -0.00370 0.00000 -0.04403 -0.04393 -2.73697 D59 -1.14578 -0.00012 0.00000 0.00858 0.00883 -1.13694 D60 1.02979 0.00002 0.00000 0.00775 0.00794 1.03773 D61 3.04942 -0.00017 0.00000 -0.00078 -0.00058 3.04884 D62 -2.97558 0.00116 0.00000 0.01322 0.01328 -2.96231 D63 -0.80002 0.00131 0.00000 0.01239 0.01238 -0.78764 D64 1.21961 0.00112 0.00000 0.00386 0.00387 1.22348 D65 0.54555 -0.00297 0.00000 -0.02713 -0.02712 0.51843 D66 2.72111 -0.00282 0.00000 -0.02797 -0.02801 2.69310 D67 -1.54244 -0.00301 0.00000 -0.03649 -0.03653 -1.57897 D68 1.21884 0.00101 0.00000 0.02582 0.02587 1.24471 D69 -1.80193 0.00196 0.00000 0.03764 0.03764 -1.76429 D70 2.97670 -0.00169 0.00000 -0.01884 -0.01877 2.95792 D71 -0.04408 -0.00074 0.00000 -0.00702 -0.00700 -0.05108 D72 -0.56392 0.00269 0.00000 0.02661 0.02658 -0.53734 D73 2.69849 0.00364 0.00000 0.03843 0.03835 2.73684 D74 -0.00139 0.00001 0.00000 0.00010 0.00020 -0.00119 D75 -2.17127 -0.00087 0.00000 -0.00813 -0.00798 -2.17925 D76 2.06735 -0.00019 0.00000 0.00545 0.00557 2.07292 D77 2.16979 0.00084 0.00000 0.00896 0.00892 2.17871 D78 -0.00009 -0.00004 0.00000 0.00073 0.00074 0.00065 D79 -2.04465 0.00063 0.00000 0.01431 0.01429 -2.03037 D80 -2.06946 0.00017 0.00000 -0.00658 -0.00660 -2.07606 D81 2.04384 -0.00071 0.00000 -0.01481 -0.01478 2.02906 D82 -0.00072 -0.00003 0.00000 -0.00123 -0.00123 -0.00195 D83 -0.00849 0.00008 0.00000 0.00336 0.00331 -0.00518 D84 -3.02552 0.00096 0.00000 0.01557 0.01549 -3.01003 D85 3.01485 -0.00081 0.00000 -0.00855 -0.00857 3.00627 D86 -0.00219 0.00007 0.00000 0.00367 0.00360 0.00142 Item Value Threshold Converged? Maximum Force 0.008624 0.000450 NO RMS Force 0.001841 0.000300 NO Maximum Displacement 0.291182 0.001800 NO RMS Displacement 0.068016 0.001200 NO Predicted change in Energy=-5.744732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.582499 -1.114083 -0.847446 2 8 0 -2.313190 0.021676 -0.446739 3 6 0 -1.587581 1.160290 -0.849345 4 8 0 -2.058531 2.239360 -0.530012 5 8 0 -2.047034 -2.194851 -0.524422 6 6 0 -0.372386 -0.670006 -1.599637 7 1 0 0.089780 -1.324105 -2.339677 8 6 0 -0.373521 0.721484 -1.598601 9 1 0 0.080387 1.378463 -2.341242 10 6 0 1.216223 1.383854 -0.100377 11 1 0 1.088641 2.472971 -0.204512 12 6 0 1.196170 -1.357814 -0.109168 13 1 0 1.043240 -2.442834 -0.221708 14 6 0 0.697336 0.773287 1.153208 15 1 0 -0.331562 1.161015 1.385061 16 1 0 1.367781 1.132323 1.984503 17 6 0 0.687154 -0.747588 1.148394 18 1 0 -0.346082 -1.126141 1.376941 19 1 0 1.354780 -1.118638 1.976630 20 6 0 2.145691 -0.703292 -0.860956 21 6 0 2.158954 0.716381 -0.854549 22 1 0 2.825771 1.255023 -1.542185 23 1 0 2.803303 -1.248500 -1.552483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408696 0.000000 3 C 2.274379 1.408915 0.000000 4 O 3.401903 2.233810 1.219901 0.000000 5 O 1.219917 2.233801 3.402006 4.434229 0.000000 6 C 1.492437 2.361000 2.321556 3.528681 2.507127 7 H 2.251085 3.341948 3.347664 4.537446 2.935869 8 C 2.322750 2.361956 1.492607 2.507007 3.529804 9 H 3.348044 3.340542 2.248438 2.932007 4.538208 10 C 3.825002 3.798980 2.910713 3.411816 4.861665 11 H 4.518329 4.199997 3.049771 3.172572 5.632349 12 C 2.885387 3.785837 3.825962 4.869276 3.375121 13 H 3.008592 4.170140 4.505291 5.624852 3.114952 14 C 3.572454 3.491135 3.062816 3.546463 4.376741 15 H 3.424178 2.929238 2.563232 2.795130 4.225021 16 H 4.665878 4.549068 4.094587 4.391802 5.387555 17 C 3.044506 3.484004 3.578461 4.390636 3.516912 18 H 2.544950 2.917672 3.424243 4.230313 2.765965 19 H 4.074682 4.541700 4.673023 5.404636 4.357274 20 C 3.750778 4.536384 4.172577 5.142393 4.462841 21 C 4.165227 4.544117 3.772745 4.495772 5.125875 22 H 5.052541 5.397228 4.468409 5.084271 6.056542 23 H 4.444142 5.386513 5.057325 6.070258 5.047600 6 7 8 9 10 6 C 0.000000 7 H 1.090460 0.000000 8 C 1.391492 2.224473 0.000000 9 H 2.225131 2.702585 1.090490 0.000000 10 C 2.998299 3.690038 2.282694 2.512295 0.000000 11 H 3.736211 4.469277 2.673781 2.603869 1.101497 12 C 2.270450 2.490061 3.000970 3.703287 2.741755 13 H 2.654355 2.578067 3.730409 4.474574 3.832516 14 C 3.287181 4.119276 2.953282 3.599729 1.487788 15 H 3.501818 4.497447 3.016155 3.755306 2.156809 16 H 4.372943 5.134770 4.004941 4.519960 2.105460 17 C 2.946238 3.585508 3.290773 4.131079 2.526339 18 H 3.011440 3.747322 3.502617 4.503310 3.305048 19 H 3.996756 4.502549 4.376683 5.148166 3.255092 20 C 2.624399 2.607450 2.986727 3.284879 2.408021 21 C 2.980756 3.263536 2.639520 2.639895 1.379506 22 H 3.733262 3.843637 3.243966 2.861968 2.164729 23 H 3.228293 2.826410 3.738338 3.864886 3.399518 11 12 13 14 15 11 H 0.000000 12 C 3.833479 0.000000 13 H 4.916044 1.101508 0.000000 14 C 2.210305 2.526663 3.514752 0.000000 15 H 2.502988 3.303209 4.178458 1.123708 0.000000 16 H 2.582062 3.257866 4.213601 1.126700 1.802198 17 C 3.516183 1.487594 2.208582 1.520917 2.176363 18 H 4.184857 2.154237 2.493907 2.178671 2.287217 19 H 4.210447 2.105449 2.585196 2.165557 2.896640 20 C 3.411292 1.376654 2.156396 2.887019 3.828448 21 C 2.157249 2.405167 3.409684 2.484080 3.378790 22 H 2.508064 3.396477 4.312218 3.468061 4.306549 23 H 4.313517 2.162865 2.509027 3.980388 4.925678 16 17 18 19 20 16 H 0.000000 17 C 2.167117 0.000000 18 H 2.899503 1.123883 0.000000 19 H 2.251013 1.126667 1.803501 0.000000 20 C 3.474372 2.483301 3.375784 2.974886 0.000000 21 C 2.976437 2.884646 3.827485 3.468367 1.419749 22 H 3.818156 3.977857 4.924621 4.492231 2.182104 23 H 4.498812 3.467526 4.302920 3.817031 1.099052 21 22 23 21 C 0.000000 22 H 1.098919 0.000000 23 H 2.182442 2.503645 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 1.443607 1.143665 -0.218831 2 8 0 2.121870 0.014087 0.279606 3 6 0 1.468208 -1.130581 -0.217890 4 8 0 1.899914 -2.205669 0.164177 5 8 0 1.850119 2.228281 0.163993 6 6 0 0.352239 0.689458 -1.129863 7 1 0 -0.009308 1.339767 -1.927036 8 6 0 0.365032 -0.701973 -1.127382 9 1 0 0.023151 -1.362622 -1.924770 10 6 0 -1.409952 -1.378252 0.138624 11 1 0 -1.260022 -2.466215 0.054039 12 6 0 -1.412154 1.363489 0.130114 13 1 0 -1.254417 2.449802 0.038660 14 6 0 -1.073579 -0.763583 1.451082 15 1 0 -0.083084 -1.142569 1.822577 16 1 0 -1.848895 -1.128530 2.182623 17 6 0 -1.075742 0.757325 1.446294 18 1 0 -0.087001 1.144629 1.814395 19 1 0 -1.854043 1.122462 2.174511 20 6 0 -2.243685 0.701068 -0.744488 21 6 0 -2.245651 -0.718668 -0.738640 22 1 0 -2.806980 -1.262816 -1.510934 23 1 0 -2.804560 1.240810 -1.520382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1994643 0.8620629 0.6691504 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 468.2045489634 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.000320 0.005643 0.004712 Ang= -0.84 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) = -0.526584327706E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-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 0.002666844 -0.001349402 0.001784961 2 8 0.001402413 -0.000017067 0.001667293 3 6 0.003172043 0.001662673 0.002246058 4 8 -0.000206404 -0.000061579 -0.000869671 5 8 -0.000200822 -0.000053688 -0.000902378 6 6 -0.014574573 0.009903897 -0.009492173 7 1 0.003641981 -0.001550380 0.002837150 8 6 -0.014687134 -0.009874194 -0.008940000 9 1 0.004452622 0.001480318 0.003468298 10 6 0.018423629 -0.001446994 0.003627707 11 1 -0.002262551 -0.000475449 -0.000274649 12 6 0.016169589 -0.000878080 0.005589004 13 1 -0.001845002 0.000202791 -0.000107563 14 6 -0.003360229 0.000886015 -0.002469901 15 1 -0.000354450 0.000291874 -0.001240043 16 1 -0.000337738 0.000250401 0.000390263 17 6 -0.002913447 -0.000740361 -0.002044872 18 1 -0.000266877 0.000039259 -0.000908131 19 1 -0.000451886 -0.000431319 0.000442007 20 6 -0.001398815 0.000257838 0.003884233 21 6 -0.004414348 0.001791719 0.004673106 22 1 -0.001302249 -0.000236591 -0.001619481 23 1 -0.001352596 0.000348320 -0.001741219 ------------------------------------------------------------------- Cartesian Forces: Max 0.018423629 RMS 0.004891408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008752174 RMS 0.001617626 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 --- -0.10716 0.00036 0.00191 0.00347 0.00626 Eigenvalues --- 0.00721 0.01029 0.01155 0.01372 0.01479 Eigenvalues --- 0.01621 0.01867 0.01952 0.02528 0.02657 Eigenvalues --- 0.02828 0.03154 0.03166 0.03400 0.03570 Eigenvalues --- 0.03591 0.03707 0.03744 0.04016 0.04148 Eigenvalues --- 0.04736 0.05204 0.06547 0.06970 0.07089 Eigenvalues --- 0.07875 0.09495 0.09853 0.09887 0.10525 Eigenvalues --- 0.12076 0.14421 0.15619 0.15639 0.18943 Eigenvalues --- 0.25868 0.27083 0.28433 0.28842 0.29013 Eigenvalues --- 0.31957 0.32134 0.32224 0.32464 0.32658 Eigenvalues --- 0.32718 0.33506 0.36159 0.36597 0.36887 Eigenvalues --- 0.37988 0.38616 0.40660 0.42641 0.56558 Eigenvalues --- 0.69423 1.18705 1.19385 Eigenvectors required to have negative eigenvalues: R11 R9 R8 R17 R14 1 0.64483 0.55006 -0.20115 -0.13491 -0.13053 D20 D6 D18 R23 D15 1 0.10693 -0.10626 -0.10483 0.10433 0.10151 RFO step: Lambda0=1.999342308D-03 Lambda=-4.81730216D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.06909349 RMS(Int)= 0.00187953 Iteration 2 RMS(Cart)= 0.00279072 RMS(Int)= 0.00069152 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00069152 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66205 0.00051 0.00000 0.00443 0.00434 2.66639 R2 2.30531 -0.00011 0.00000 0.00030 0.00030 2.30561 R3 2.82030 -0.00158 0.00000 -0.00823 -0.00856 2.81174 R4 2.66246 0.00060 0.00000 -0.00209 -0.00182 2.66064 R5 2.30528 -0.00020 0.00000 0.00048 0.00048 2.30576 R6 2.82062 -0.00161 0.00000 -0.00120 -0.00094 2.81968 R7 2.06067 0.00055 0.00000 0.00140 0.00140 2.06207 R8 2.62954 -0.00635 0.00000 0.01828 0.01866 2.64820 R9 4.29053 0.00875 0.00000 0.06218 0.06222 4.35275 R10 2.06073 0.00038 0.00000 0.00150 0.00150 2.06223 R11 4.31367 0.00738 0.00000 -0.20385 -0.20359 4.11008 R12 2.08153 -0.00018 0.00000 0.00117 0.00117 2.08270 R13 2.81151 -0.00178 0.00000 -0.00168 -0.00235 2.80916 R14 2.60689 -0.00626 0.00000 0.00549 0.00591 2.61280 R15 2.08155 0.00007 0.00000 0.00014 0.00014 2.08169 R16 2.81115 -0.00148 0.00000 -0.00021 0.00034 2.81148 R17 2.60150 -0.00315 0.00000 0.00861 0.00786 2.60935 R18 2.12350 0.00017 0.00000 0.00089 0.00089 2.12439 R19 2.12915 0.00017 0.00000 -0.00021 -0.00021 2.12894 R20 2.87412 0.00007 0.00000 -0.00040 -0.00054 2.87358 R21 2.12383 0.00005 0.00000 0.00074 0.00074 2.12457 R22 2.12909 0.00020 0.00000 0.00025 0.00025 2.12934 R23 2.68294 -0.00031 0.00000 -0.01683 -0.01718 2.66575 R24 2.07691 0.00011 0.00000 0.00036 0.00036 2.07727 R25 2.07666 0.00011 0.00000 0.00072 0.00072 2.07738 A1 2.02801 0.00092 0.00000 -0.00304 -0.00267 2.02534 A2 1.90080 -0.00120 0.00000 0.00101 0.00026 1.90106 A3 2.35438 0.00028 0.00000 0.00203 0.00240 2.35679 A4 1.87879 -0.00043 0.00000 0.00369 0.00341 1.88220 A5 2.02776 0.00081 0.00000 0.00197 0.00190 2.02967 A6 1.90155 -0.00116 0.00000 0.00083 0.00096 1.90251 A7 2.35387 0.00034 0.00000 -0.00279 -0.00286 2.35101 A8 2.10274 0.00015 0.00000 0.02166 0.02187 2.12461 A9 1.87184 0.00144 0.00000 -0.00047 0.00041 1.87224 A10 1.71042 -0.00165 0.00000 0.04741 0.04708 1.75750 A11 2.21516 -0.00044 0.00000 -0.01074 -0.01216 2.20300 A12 1.54178 -0.00044 0.00000 -0.02036 -0.02066 1.52112 A13 1.87865 -0.00056 0.00000 -0.04133 -0.04190 1.83675 A14 1.87028 0.00135 0.00000 -0.00242 -0.00355 1.86673 A15 2.09821 0.00032 0.00000 0.01279 0.01272 2.11094 A16 1.72308 -0.00179 0.00000 0.01751 0.01831 1.74138 A17 2.21632 -0.00038 0.00000 0.00168 0.00256 2.21887 A18 1.86512 0.00018 0.00000 0.03963 0.03892 1.90403 A19 1.55307 -0.00122 0.00000 -0.07371 -0.07383 1.47925 A20 1.71549 -0.00074 0.00000 -0.02550 -0.02695 1.68854 A21 1.76303 -0.00340 0.00000 -0.07035 -0.07297 1.69006 A22 1.54751 0.00210 0.00000 0.09211 0.09322 1.64073 A23 2.03201 -0.00070 0.00000 -0.02329 -0.02499 2.00701 A24 2.10120 0.00028 0.00000 0.00809 0.00792 2.10912 A25 2.09487 0.00116 0.00000 0.01691 0.01877 2.11365 A26 1.70663 -0.00050 0.00000 0.00656 0.00536 1.71199 A27 1.76633 -0.00324 0.00000 -0.10251 -0.10286 1.66347 A28 1.54477 0.00181 0.00000 0.06168 0.06149 1.60627 A29 2.02966 -0.00056 0.00000 -0.01441 -0.01615 2.01352 A30 2.10400 0.00067 0.00000 0.01020 0.00963 2.11363 A31 2.09743 0.00057 0.00000 0.01616 0.01779 2.11523 A32 1.93006 -0.00092 0.00000 -0.00653 -0.00617 1.92389 A33 1.85810 0.00043 0.00000 0.01010 0.01068 1.86878 A34 1.99330 -0.00010 0.00000 -0.00676 -0.00829 1.98501 A35 1.85736 0.00010 0.00000 -0.00126 -0.00148 1.85589 A36 1.91724 0.00117 0.00000 0.00412 0.00432 1.92156 A37 1.90178 -0.00071 0.00000 0.00095 0.00162 1.90340 A38 1.99389 -0.00063 0.00000 -0.00454 -0.00475 1.98914 A39 1.92657 -0.00059 0.00000 -0.00259 -0.00239 1.92418 A40 1.85833 0.00068 0.00000 0.00813 0.00805 1.86638 A41 1.92019 0.00115 0.00000 -0.00131 -0.00168 1.91851 A42 1.89973 -0.00053 0.00000 0.00402 0.00451 1.90424 A43 1.85913 -0.00008 0.00000 -0.00323 -0.00325 1.85587 A44 2.07076 0.00011 0.00000 -0.00339 -0.00487 2.06589 A45 2.11817 0.00010 0.00000 -0.00383 -0.00313 2.11504 A46 2.08667 -0.00034 0.00000 0.00661 0.00736 2.09403 A47 2.07134 0.00063 0.00000 -0.00541 -0.00571 2.06564 A48 2.11718 -0.00022 0.00000 -0.00185 -0.00167 2.11551 A49 2.08630 -0.00049 0.00000 0.00751 0.00762 2.09392 D1 3.08994 -0.00037 0.00000 0.04417 0.04410 3.13404 D2 -0.05197 0.00008 0.00000 0.04397 0.04393 -0.00804 D3 -2.68596 -0.00241 0.00000 -0.04539 -0.04517 -2.73113 D4 0.03430 -0.00008 0.00000 -0.02701 -0.02695 0.00735 D5 1.97769 -0.00094 0.00000 -0.05344 -0.05386 1.92383 D6 0.45524 -0.00184 0.00000 -0.04564 -0.04539 0.40984 D7 -3.10769 0.00049 0.00000 -0.02726 -0.02717 -3.13487 D8 -1.16430 -0.00037 0.00000 -0.05370 -0.05409 -1.21839 D9 -3.09215 0.00022 0.00000 -0.04554 -0.04535 -3.13750 D10 0.04994 -0.00002 0.00000 -0.04431 -0.04417 0.00577 D11 -0.02866 -0.00007 0.00000 0.02768 0.02748 -0.00117 D12 2.68182 0.00249 0.00000 0.05221 0.05248 2.73430 D13 -1.96188 0.00006 0.00000 -0.02139 -0.02109 -1.98297 D14 3.11357 -0.00037 0.00000 0.02924 0.02897 -3.14065 D15 -0.45914 0.00219 0.00000 0.05377 0.05397 -0.40518 D16 1.18034 -0.00025 0.00000 -0.01983 -0.01960 1.16074 D17 -0.00333 0.00008 0.00000 -0.00045 -0.00033 -0.00366 D18 -2.67585 -0.00297 0.00000 -0.03061 -0.03047 -2.70632 D19 1.82995 -0.00131 0.00000 0.03409 0.03490 1.86486 D20 2.68169 0.00284 0.00000 0.02992 0.02985 2.71155 D21 0.00917 -0.00021 0.00000 -0.00024 -0.00029 0.00889 D22 -1.76820 0.00145 0.00000 0.06446 0.06508 -1.70312 D23 -1.82850 0.00158 0.00000 -0.03688 -0.03618 -1.86468 D24 1.78217 -0.00148 0.00000 -0.06704 -0.06632 1.71585 D25 0.00479 0.00018 0.00000 -0.00234 -0.00095 0.00384 D26 1.18079 -0.00042 0.00000 -0.00274 -0.00220 1.17859 D27 -0.89386 0.00118 0.00000 0.03765 0.03738 -0.85648 D28 -2.99683 0.00049 0.00000 0.01674 0.01826 -2.97857 D29 -0.92325 -0.00043 0.00000 -0.02400 -0.02344 -0.94669 D30 -2.99790 0.00118 0.00000 0.01639 0.01614 -2.98177 D31 1.18231 0.00048 0.00000 -0.00452 -0.00298 1.17933 D32 3.11866 0.00033 0.00000 0.00418 0.00395 3.12262 D33 1.04401 0.00194 0.00000 0.04457 0.04353 1.08754 D34 -1.05896 0.00124 0.00000 0.02367 0.02441 -1.03455 D35 -1.19463 0.00056 0.00000 0.01644 0.01603 -1.17861 D36 0.88428 -0.00134 0.00000 -0.03525 -0.03351 0.85077 D37 2.98493 0.00000 0.00000 -0.00456 -0.00483 2.98010 D38 -3.13199 -0.00026 0.00000 0.00122 0.00058 -3.13141 D39 -1.05308 -0.00216 0.00000 -0.05048 -0.04895 -1.10203 D40 1.04757 -0.00083 0.00000 -0.01979 -0.02027 1.02730 D41 0.90735 0.00056 0.00000 0.01828 0.01795 0.92530 D42 2.98626 -0.00134 0.00000 -0.03341 -0.03159 2.95468 D43 -1.19627 -0.00001 0.00000 -0.00273 -0.00291 -1.19918 D44 -1.03478 0.00171 0.00000 0.08098 0.08030 -0.95449 D45 -3.04544 0.00181 0.00000 0.08016 0.07927 -2.96617 D46 1.13830 0.00246 0.00000 0.07606 0.07489 1.21320 D47 0.79983 -0.00132 0.00000 0.00350 0.00398 0.80381 D48 -1.21083 -0.00122 0.00000 0.00268 0.00295 -1.20787 D49 2.97291 -0.00057 0.00000 -0.00142 -0.00142 2.97149 D50 -2.69077 0.00096 0.00000 0.01007 0.01038 -2.68039 D51 1.58175 0.00106 0.00000 0.00925 0.00936 1.59111 D52 -0.51769 0.00171 0.00000 0.00515 0.00498 -0.51271 D53 -1.23569 0.00081 0.00000 0.02108 0.02150 -1.21419 D54 1.76665 0.00006 0.00000 0.02371 0.02412 1.79077 D55 -2.96064 0.00041 0.00000 -0.00418 -0.00431 -2.96495 D56 0.04169 -0.00035 0.00000 -0.00156 -0.00168 0.04001 D57 0.54388 -0.00178 0.00000 -0.00484 -0.00471 0.53917 D58 -2.73697 -0.00253 0.00000 -0.00221 -0.00208 -2.73905 D59 -1.13694 -0.00220 0.00000 -0.03212 -0.03016 -1.16710 D60 1.03773 -0.00162 0.00000 -0.03940 -0.03788 0.99985 D61 3.04884 -0.00163 0.00000 -0.04004 -0.03850 3.01034 D62 -2.96231 0.00040 0.00000 0.02266 0.02257 -2.93974 D63 -0.78764 0.00097 0.00000 0.01537 0.01485 -0.77279 D64 1.22348 0.00097 0.00000 0.01473 0.01422 1.23770 D65 0.51843 -0.00186 0.00000 -0.01667 -0.01666 0.50177 D66 2.69310 -0.00129 0.00000 -0.02396 -0.02439 2.66871 D67 -1.57897 -0.00130 0.00000 -0.02460 -0.02501 -1.60398 D68 1.24471 -0.00109 0.00000 -0.06311 -0.06312 1.18159 D69 -1.76429 -0.00004 0.00000 -0.05833 -0.05816 -1.82246 D70 2.95792 -0.00057 0.00000 -0.01834 -0.01859 2.93933 D71 -0.05108 0.00048 0.00000 -0.01356 -0.01364 -0.06472 D72 -0.53734 0.00155 0.00000 0.01797 0.01803 -0.51932 D73 2.73684 0.00260 0.00000 0.02275 0.02298 2.75982 D74 -0.00119 -0.00012 0.00000 0.00443 0.00469 0.00350 D75 -2.17925 0.00023 0.00000 0.01236 0.01276 -2.16649 D76 2.07292 -0.00002 0.00000 0.01467 0.01503 2.08795 D77 2.17871 -0.00047 0.00000 -0.00607 -0.00628 2.17243 D78 0.00065 -0.00013 0.00000 0.00186 0.00179 0.00244 D79 -2.03037 -0.00038 0.00000 0.00417 0.00406 -2.02630 D80 -2.07606 -0.00010 0.00000 -0.00473 -0.00469 -2.08075 D81 2.02906 0.00024 0.00000 0.00320 0.00338 2.03245 D82 -0.00195 -0.00001 0.00000 0.00551 0.00565 0.00370 D83 -0.00518 0.00020 0.00000 -0.00622 -0.00588 -0.01106 D84 -3.01003 0.00092 0.00000 -0.00806 -0.00773 -3.01777 D85 3.00627 -0.00080 0.00000 -0.01170 -0.01158 2.99469 D86 0.00142 -0.00008 0.00000 -0.01354 -0.01343 -0.01201 Item Value Threshold Converged? Maximum Force 0.008752 0.000450 NO RMS Force 0.001618 0.000300 NO Maximum Displacement 0.310621 0.001800 NO RMS Displacement 0.070048 0.001200 NO Predicted change in Energy=-1.704354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.612464 -1.106613 -0.800476 2 8 0 -2.288506 0.038848 -0.329534 3 6 0 -1.560137 1.170366 -0.743625 4 8 0 -2.010929 2.254509 -0.411668 5 8 0 -2.116174 -2.180781 -0.515821 6 6 0 -0.405351 -0.677455 -1.557161 7 1 0 0.055270 -1.315780 -2.312867 8 6 0 -0.368106 0.722966 -1.521625 9 1 0 0.115072 1.387544 -2.239804 10 6 0 1.213965 1.358542 -0.171237 11 1 0 1.056130 2.443008 -0.288207 12 6 0 1.263251 -1.363958 -0.125374 13 1 0 1.116848 -2.451064 -0.226613 14 6 0 0.637533 0.769792 1.066066 15 1 0 -0.412258 1.141025 1.220688 16 1 0 1.242825 1.161399 1.931785 17 6 0 0.662986 -0.750441 1.089842 18 1 0 -0.375564 -1.148455 1.254133 19 1 0 1.277314 -1.095295 1.969248 20 6 0 2.230289 -0.703295 -0.856810 21 6 0 2.209612 0.707085 -0.875485 22 1 0 2.891224 1.257595 -1.539419 23 1 0 2.919991 -1.251269 -1.514358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410992 0.000000 3 C 2.278290 1.407951 0.000000 4 O 3.406918 2.234491 1.220154 0.000000 5 O 1.220077 2.234089 3.404594 4.437761 0.000000 6 C 1.487908 2.359327 2.325900 3.533616 2.504254 7 H 2.261065 3.355877 3.354547 4.542103 2.948350 8 C 2.327196 2.361574 1.492108 2.505293 3.535411 9 H 3.358105 3.353401 2.256556 2.934892 4.547914 10 C 3.802845 3.746192 2.838781 3.355668 4.871896 11 H 4.470305 4.119257 2.944805 3.075325 5.612018 12 C 2.965084 3.824202 3.844028 4.888304 3.498593 13 H 3.096129 4.219798 4.533024 5.653287 3.257165 14 C 3.473811 3.323204 2.874925 3.376749 4.334876 15 H 3.252303 2.671758 2.275305 2.541689 4.117425 16 H 4.556512 4.340966 3.874854 4.156149 5.333274 17 C 2.979569 3.368814 3.463145 4.293492 3.513937 18 H 2.398560 2.752642 3.281947 4.126678 2.688523 19 H 4.002788 4.391554 4.532552 5.263315 4.343916 20 C 3.864271 4.609588 4.229745 5.189864 4.603366 21 C 4.231240 4.580138 3.800397 4.519138 5.213592 22 H 5.139915 5.456992 4.522777 5.128037 6.159887 23 H 4.590610 5.495148 5.150718 6.149827 5.217664 6 7 8 9 10 6 C 0.000000 7 H 1.091203 0.000000 8 C 1.401367 2.227509 0.000000 9 H 2.236305 2.704972 1.091286 0.000000 10 C 2.947584 3.616787 2.174961 2.342515 0.000000 11 H 3.671983 4.385140 2.551139 2.410046 1.102117 12 C 2.303374 2.499333 2.994344 3.655118 2.723332 13 H 2.689450 2.601591 3.735855 4.448753 3.811246 14 C 3.172295 4.013207 2.776625 3.403434 1.486546 15 H 3.320144 4.329028 2.774347 3.509110 2.151597 16 H 4.274414 5.056063 3.835800 4.327254 2.112439 17 C 2.855397 3.502478 3.170778 3.994712 2.518274 18 H 2.850632 3.596819 3.347701 4.345067 3.292919 19 H 3.929569 4.458533 4.266107 5.023088 3.256839 20 C 2.727226 2.688112 3.037739 3.280004 2.398770 21 C 3.036390 3.286219 2.657513 2.590653 1.382632 22 H 3.822583 3.906804 3.302935 2.866086 2.166866 23 H 3.374759 2.974627 3.835263 3.918823 3.394939 11 12 13 14 15 11 H 0.000000 12 C 3.816072 0.000000 13 H 4.894837 1.101582 0.000000 14 C 2.192928 2.522686 3.503524 0.000000 15 H 2.475498 3.300628 4.163646 1.124181 0.000000 16 H 2.570164 3.257261 4.210041 1.126589 1.801492 17 C 3.500242 1.487773 2.197991 1.520632 2.179658 18 H 4.162592 2.152950 2.473195 2.177477 2.290018 19 H 4.202929 2.111828 2.585665 2.168780 2.901055 20 C 3.406051 1.380810 2.166009 2.899019 3.834132 21 C 2.165374 2.397392 3.404273 2.498997 3.384737 22 H 2.517599 3.394460 4.315787 3.479314 4.306364 23 H 4.315682 2.164894 2.519746 3.994107 4.930256 16 17 18 19 20 16 H 0.000000 17 C 2.167998 0.000000 18 H 2.900659 1.124274 0.000000 19 H 2.257268 1.126800 1.801727 0.000000 20 C 3.496917 2.499623 3.383004 3.008060 0.000000 21 C 3.003639 2.894640 3.829025 3.494318 1.410656 22 H 3.843921 3.988767 4.925942 4.522337 2.178963 23 H 4.528770 3.482349 4.305321 3.854636 1.099242 21 22 23 21 C 0.000000 22 H 1.099302 0.000000 23 H 2.178979 2.509154 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 1.465000 1.137486 -0.252008 2 8 0 2.106817 -0.012948 0.253434 3 6 0 1.420070 -1.140306 -0.236227 4 8 0 1.848258 -2.228014 0.113518 5 8 0 1.938551 2.208764 0.089609 6 6 0 0.325042 0.716175 -1.110415 7 1 0 -0.076478 1.365067 -1.890443 8 6 0 0.292317 -0.684775 -1.100549 9 1 0 -0.127953 -1.339304 -1.865971 10 6 0 -1.390126 -1.348617 0.107404 11 1 0 -1.217755 -2.430392 -0.013895 12 6 0 -1.457066 1.372547 0.192964 13 1 0 -1.308621 2.461732 0.121379 14 6 0 -0.918353 -0.778092 1.396493 15 1 0 0.117472 -1.147753 1.629301 16 1 0 -1.589410 -1.186239 2.204144 17 6 0 -0.953523 0.741434 1.442608 18 1 0 0.066329 1.140707 1.696530 19 1 0 -1.638509 1.069382 2.275027 20 6 0 -2.358568 0.720278 -0.624640 21 6 0 -2.329138 -0.689513 -0.664289 22 1 0 -2.952159 -1.231652 -1.389820 23 1 0 -2.995863 1.276329 -1.326776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2258152 0.8672847 0.6651207 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 469.7187300743 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 -0.005366 -0.020216 0.004976 Ang= -2.46 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) = -0.508081584637E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-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 0.002565942 -0.001135114 0.000715450 2 8 0.000161714 0.000013095 -0.000002608 3 6 -0.000295416 0.000678673 -0.000784170 4 8 -0.000687608 0.000360923 -0.000924637 5 8 -0.000109867 0.000285367 -0.000612280 6 6 -0.005308301 0.015105989 -0.007306802 7 1 0.001755692 -0.001585123 0.003527352 8 6 -0.012247768 -0.015227344 -0.011612120 9 1 -0.000789719 0.000219255 -0.001697563 10 6 0.013769277 0.004204766 0.007352715 11 1 0.000703388 0.000870120 -0.000435459 12 6 0.008216466 -0.000003400 0.001758443 13 1 0.000052398 0.000171089 -0.001040104 14 6 0.001596669 -0.001436969 0.001886949 15 1 0.001090426 -0.000031228 0.002630619 16 1 -0.000204571 0.000030802 0.000221834 17 6 0.000225445 -0.000603525 -0.000649455 18 1 0.000295518 -0.000222329 0.000364176 19 1 -0.000218916 -0.000032014 0.000066930 20 6 -0.005945570 -0.005327400 0.004441849 21 6 -0.002538731 0.003645959 0.004487904 22 1 -0.001134189 -0.000213872 -0.001261150 23 1 -0.000952279 0.000232281 -0.001127873 ------------------------------------------------------------------- Cartesian Forces: Max 0.015227344 RMS 0.004407004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018168736 RMS 0.002183145 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 --- -0.09047 0.00037 0.00189 0.00506 0.00623 Eigenvalues --- 0.00967 0.01064 0.01254 0.01368 0.01600 Eigenvalues --- 0.01666 0.01931 0.02190 0.02610 0.02701 Eigenvalues --- 0.02883 0.03128 0.03216 0.03368 0.03565 Eigenvalues --- 0.03592 0.03699 0.03734 0.04061 0.04130 Eigenvalues --- 0.04870 0.06515 0.06916 0.07063 0.07567 Eigenvalues --- 0.07872 0.09723 0.09831 0.10099 0.10497 Eigenvalues --- 0.12011 0.14413 0.15590 0.15647 0.18924 Eigenvalues --- 0.26212 0.27121 0.28490 0.28867 0.29016 Eigenvalues --- 0.31956 0.32135 0.32226 0.32434 0.32672 Eigenvalues --- 0.32744 0.33544 0.36150 0.36604 0.36890 Eigenvalues --- 0.38007 0.38603 0.40669 0.42567 0.56587 Eigenvalues --- 0.69488 1.18707 1.19385 Eigenvectors required to have negative eigenvalues: R9 R11 R8 D15 D18 1 -0.61467 -0.52469 0.18313 -0.14165 0.13275 D6 D20 D12 D24 R17 1 0.13126 -0.13089 -0.13040 0.12460 0.12416 RFO step: Lambda0=3.141698983D-03 Lambda=-5.97077875D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.945 Iteration 1 RMS(Cart)= 0.04778239 RMS(Int)= 0.00181273 Iteration 2 RMS(Cart)= 0.00285496 RMS(Int)= 0.00034064 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00034063 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66639 -0.00060 0.00000 -0.00264 -0.00273 2.66366 R2 2.30561 -0.00035 0.00000 0.00021 0.00021 2.30583 R3 2.81174 -0.00115 0.00000 0.00546 0.00517 2.81691 R4 2.66064 -0.00103 0.00000 0.00515 0.00537 2.66601 R5 2.30576 0.00032 0.00000 -0.00014 -0.00014 2.30562 R6 2.81968 0.00009 0.00000 -0.00503 -0.00479 2.81488 R7 2.06207 -0.00077 0.00000 0.00119 0.00119 2.06326 R8 2.64820 -0.00833 0.00000 -0.00101 -0.00077 2.64743 R9 4.35275 0.00674 0.00000 -0.21915 -0.21904 4.13371 R10 2.06223 0.00090 0.00000 0.00225 0.00225 2.06448 R11 4.11008 0.01817 0.00000 0.13231 0.13239 4.24247 R12 2.08270 0.00080 0.00000 -0.00009 -0.00009 2.08261 R13 2.80916 0.00373 0.00000 0.00581 0.00536 2.81453 R14 2.61280 -0.00571 0.00000 0.00105 0.00114 2.61393 R15 2.08169 -0.00008 0.00000 0.00053 0.00053 2.08221 R16 2.81148 -0.00001 0.00000 -0.00151 -0.00121 2.81028 R17 2.60935 -0.00805 0.00000 0.00922 0.00900 2.61836 R18 2.12439 -0.00067 0.00000 -0.00194 -0.00194 2.12246 R19 2.12894 0.00007 0.00000 0.00049 0.00049 2.12944 R20 2.87358 0.00102 0.00000 0.00234 0.00215 2.87573 R21 2.12457 -0.00014 0.00000 -0.00113 -0.00113 2.12344 R22 2.12934 -0.00006 0.00000 -0.00018 -0.00018 2.12916 R23 2.66575 0.00124 0.00000 -0.00459 -0.00472 2.66103 R24 2.07727 -0.00004 0.00000 -0.00025 -0.00025 2.07701 R25 2.07738 -0.00005 0.00000 -0.00032 -0.00032 2.07706 A1 2.02534 -0.00010 0.00000 0.00277 0.00301 2.02835 A2 1.90106 0.00039 0.00000 0.00019 -0.00031 1.90075 A3 2.35679 -0.00029 0.00000 -0.00295 -0.00271 2.35408 A4 1.88220 -0.00159 0.00000 0.00083 0.00080 1.88300 A5 2.02967 0.00038 0.00000 -0.00244 -0.00258 2.02708 A6 1.90251 -0.00059 0.00000 -0.00276 -0.00249 1.90002 A7 2.35101 0.00021 0.00000 0.00521 0.00506 2.35607 A8 2.12461 -0.00100 0.00000 -0.02687 -0.02684 2.09777 A9 1.87224 0.00045 0.00000 -0.00370 -0.00285 1.86939 A10 1.75750 -0.00075 0.00000 -0.04312 -0.04338 1.71412 A11 2.20300 0.00091 0.00000 0.01667 0.01511 2.21811 A12 1.52112 -0.00264 0.00000 0.00883 0.00754 1.52866 A13 1.83675 0.00270 0.00000 0.06183 0.06183 1.89857 A14 1.86673 0.00134 0.00000 0.00526 0.00435 1.87108 A15 2.11094 -0.00116 0.00000 -0.00772 -0.00871 2.10223 A16 1.74138 0.00100 0.00000 -0.00599 -0.00594 1.73544 A17 2.21887 -0.00030 0.00000 -0.01453 -0.01351 2.20536 A18 1.90403 -0.00269 0.00000 -0.05603 -0.05583 1.84820 A19 1.47925 0.00167 0.00000 0.09141 0.09130 1.57054 A20 1.68854 0.00056 0.00000 0.02741 0.02733 1.71587 A21 1.69006 0.00374 0.00000 0.01455 0.01398 1.70404 A22 1.64073 -0.00376 0.00000 -0.03144 -0.03121 1.60952 A23 2.00701 0.00097 0.00000 0.01053 0.01027 2.01728 A24 2.10912 0.00004 0.00000 -0.00403 -0.00388 2.10523 A25 2.11365 -0.00113 0.00000 -0.00955 -0.00950 2.10414 A26 1.71199 -0.00098 0.00000 -0.01300 -0.01298 1.69901 A27 1.66347 0.00429 0.00000 0.04602 0.04634 1.70981 A28 1.60627 -0.00296 0.00000 0.01205 0.01192 1.61818 A29 2.01352 0.00034 0.00000 0.00240 0.00190 2.01542 A30 2.11363 -0.00030 0.00000 -0.00617 -0.00631 2.10733 A31 2.11523 -0.00010 0.00000 -0.00998 -0.01055 2.10468 A32 1.92389 0.00160 0.00000 0.00560 0.00574 1.92963 A33 1.86878 0.00036 0.00000 -0.00515 -0.00501 1.86377 A34 1.98501 -0.00132 0.00000 0.00176 0.00129 1.98630 A35 1.85589 -0.00095 0.00000 -0.00089 -0.00095 1.85493 A36 1.92156 -0.00064 0.00000 -0.00083 -0.00074 1.92082 A37 1.90340 0.00098 0.00000 -0.00087 -0.00070 1.90270 A38 1.98914 0.00002 0.00000 -0.00451 -0.00417 1.98497 A39 1.92418 0.00042 0.00000 0.00102 0.00092 1.92510 A40 1.86638 -0.00036 0.00000 -0.00077 -0.00089 1.86549 A41 1.91851 -0.00020 0.00000 0.00554 0.00537 1.92388 A42 1.90424 0.00030 0.00000 -0.00306 -0.00310 1.90113 A43 1.85587 -0.00019 0.00000 0.00194 0.00199 1.85787 A44 2.06589 0.00134 0.00000 -0.00054 -0.00080 2.06509 A45 2.11504 -0.00058 0.00000 -0.00100 -0.00089 2.11416 A46 2.09403 -0.00079 0.00000 0.00146 0.00159 2.09562 A47 2.06564 0.00061 0.00000 -0.00081 -0.00076 2.06487 A48 2.11551 -0.00034 0.00000 -0.00148 -0.00148 2.11403 A49 2.09392 -0.00037 0.00000 0.00211 0.00207 2.09599 D1 3.13404 0.00063 0.00000 -0.02694 -0.02698 3.10706 D2 -0.00804 -0.00013 0.00000 -0.02316 -0.02315 -0.03120 D3 -2.73113 -0.00083 0.00000 0.04141 0.04135 -2.68978 D4 0.00735 0.00025 0.00000 0.01482 0.01478 0.02213 D5 1.92383 0.00304 0.00000 0.06406 0.06404 1.98787 D6 0.40984 -0.00180 0.00000 0.04622 0.04619 0.45604 D7 -3.13487 -0.00072 0.00000 0.01964 0.01963 -3.11524 D8 -1.21839 0.00207 0.00000 0.06887 0.06889 -1.14950 D9 -3.13750 0.00008 0.00000 0.02844 0.02844 -3.10906 D10 0.00577 -0.00003 0.00000 0.02262 0.02265 0.02842 D11 -0.00117 0.00018 0.00000 -0.01337 -0.01342 -0.01459 D12 2.73430 -0.00009 0.00000 -0.05415 -0.05394 2.68036 D13 -1.98297 0.00228 0.00000 0.04866 0.04846 -1.93450 D14 -3.14065 0.00004 0.00000 -0.02070 -0.02074 3.12180 D15 -0.40518 -0.00023 0.00000 -0.06149 -0.06126 -0.46644 D16 1.16074 0.00215 0.00000 0.04133 0.04114 1.20188 D17 -0.00366 -0.00025 0.00000 -0.00088 -0.00079 -0.00445 D18 -2.70632 0.00026 0.00000 0.04066 0.04095 -2.66537 D19 1.86486 0.00036 0.00000 -0.02914 -0.02868 1.83618 D20 2.71155 0.00032 0.00000 -0.04228 -0.04271 2.66884 D21 0.00889 0.00083 0.00000 -0.00075 -0.00097 0.00792 D22 -1.70312 0.00092 0.00000 -0.07054 -0.07060 -1.77372 D23 -1.86468 -0.00067 0.00000 0.02342 0.02380 -1.84088 D24 1.71585 -0.00016 0.00000 0.06496 0.06554 1.78139 D25 0.00384 -0.00007 0.00000 -0.00484 -0.00408 -0.00025 D26 1.17859 -0.00058 0.00000 0.00806 0.00858 1.18717 D27 -0.85648 -0.00164 0.00000 -0.00158 -0.00057 -0.85705 D28 -2.97857 -0.00158 0.00000 0.00237 0.00264 -2.97593 D29 -0.94669 0.00099 0.00000 0.03628 0.03657 -0.91011 D30 -2.98177 -0.00007 0.00000 0.02664 0.02743 -2.95434 D31 1.17933 -0.00001 0.00000 0.03059 0.03064 1.20997 D32 3.12262 0.00046 0.00000 0.00739 0.00685 3.12946 D33 1.08754 -0.00060 0.00000 -0.00225 -0.00229 1.08524 D34 -1.03455 -0.00054 0.00000 0.00170 0.00092 -1.03364 D35 -1.17861 0.00050 0.00000 -0.01186 -0.01216 -1.19077 D36 0.85077 0.00231 0.00000 0.00698 0.00711 0.85788 D37 2.98010 0.00106 0.00000 -0.00629 -0.00628 2.97382 D38 -3.13141 -0.00056 0.00000 0.00317 0.00257 -3.12884 D39 -1.10203 0.00125 0.00000 0.02201 0.02183 -1.08019 D40 1.02730 0.00000 0.00000 0.00874 0.00845 1.03575 D41 0.92530 -0.00044 0.00000 -0.00634 -0.00581 0.91949 D42 2.95468 0.00137 0.00000 0.01251 0.01346 2.96813 D43 -1.19918 0.00011 0.00000 -0.00076 0.00007 -1.19911 D44 -0.95449 -0.00224 0.00000 -0.05554 -0.05558 -1.01007 D45 -2.96617 -0.00215 0.00000 -0.05452 -0.05462 -3.02079 D46 1.21320 -0.00282 0.00000 -0.05095 -0.05108 1.16212 D47 0.80381 0.00044 0.00000 -0.01530 -0.01523 0.78858 D48 -1.20787 0.00054 0.00000 -0.01428 -0.01426 -1.22214 D49 2.97149 -0.00013 0.00000 -0.01071 -0.01072 2.96077 D50 -2.68039 0.00011 0.00000 -0.02531 -0.02530 -2.70569 D51 1.59111 0.00021 0.00000 -0.02428 -0.02433 1.56678 D52 -0.51271 -0.00046 0.00000 -0.02071 -0.02079 -0.53350 D53 -1.21419 -0.00105 0.00000 0.01713 0.01734 -1.19685 D54 1.79077 -0.00189 0.00000 0.01586 0.01604 1.80681 D55 -2.96495 0.00061 0.00000 0.00504 0.00507 -2.95988 D56 0.04001 -0.00022 0.00000 0.00377 0.00377 0.04378 D57 0.53917 0.00080 0.00000 0.01290 0.01298 0.55216 D58 -2.73905 -0.00003 0.00000 0.01163 0.01169 -2.72736 D59 -1.16710 0.00097 0.00000 -0.01371 -0.01332 -1.18042 D60 0.99985 0.00105 0.00000 -0.00893 -0.00860 0.99125 D61 3.01034 0.00084 0.00000 -0.00655 -0.00627 3.00407 D62 -2.93974 -0.00015 0.00000 -0.02272 -0.02272 -2.96246 D63 -0.77279 -0.00007 0.00000 -0.01794 -0.01800 -0.79079 D64 1.23770 -0.00028 0.00000 -0.01555 -0.01567 1.22203 D65 0.50177 0.00012 0.00000 0.02739 0.02733 0.52910 D66 2.66871 0.00019 0.00000 0.03217 0.03205 2.70076 D67 -1.60398 -0.00001 0.00000 0.03455 0.03439 -1.56959 D68 1.18159 0.00246 0.00000 0.02237 0.02228 1.20387 D69 -1.82246 0.00283 0.00000 0.02290 0.02294 -1.79952 D70 2.93933 -0.00058 0.00000 0.01362 0.01341 2.95274 D71 -0.06472 -0.00020 0.00000 0.01415 0.01407 -0.05065 D72 -0.51932 -0.00075 0.00000 -0.03796 -0.03794 -0.55726 D73 2.75982 -0.00038 0.00000 -0.03742 -0.03728 2.72254 D74 0.00350 0.00042 0.00000 0.00029 0.00027 0.00377 D75 -2.16649 0.00001 0.00000 -0.00207 -0.00206 -2.16855 D76 2.08795 0.00018 0.00000 -0.00577 -0.00570 2.08224 D77 2.17243 0.00106 0.00000 0.00834 0.00825 2.18069 D78 0.00244 0.00065 0.00000 0.00598 0.00592 0.00836 D79 -2.02630 0.00081 0.00000 0.00228 0.00228 -2.02403 D80 -2.08075 0.00012 0.00000 0.00629 0.00628 -2.07446 D81 2.03245 -0.00029 0.00000 0.00393 0.00395 2.03640 D82 0.00370 -0.00012 0.00000 0.00023 0.00031 0.00401 D83 -0.01106 -0.00021 0.00000 0.01507 0.01523 0.00416 D84 -3.01777 0.00061 0.00000 0.01661 0.01680 -3.00097 D85 2.99469 -0.00057 0.00000 0.01435 0.01437 3.00907 D86 -0.01201 0.00026 0.00000 0.01589 0.01594 0.00393 Item Value Threshold Converged? Maximum Force 0.018169 0.000450 NO RMS Force 0.002183 0.000300 NO Maximum Displacement 0.215433 0.001800 NO RMS Displacement 0.049025 0.001200 NO Predicted change in Energy=-1.739201D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.549717 -1.114358 -0.762338 2 8 0 -2.271485 0.023079 -0.347476 3 6 0 -1.575294 1.165339 -0.795695 4 8 0 -2.054861 2.243412 -0.485257 5 8 0 -2.002171 -2.194469 -0.419540 6 6 0 -0.361403 -0.672799 -1.546531 7 1 0 0.081219 -1.335585 -2.292786 8 6 0 -0.375906 0.727985 -1.563169 9 1 0 0.051572 1.370961 -2.336051 10 6 0 1.230952 1.376481 -0.135733 11 1 0 1.101777 2.466450 -0.234922 12 6 0 1.193564 -1.344579 -0.162411 13 1 0 1.032718 -2.427747 -0.284771 14 6 0 0.656485 0.770370 1.097507 15 1 0 -0.375843 1.169242 1.289025 16 1 0 1.294413 1.118392 1.958739 17 6 0 0.633262 -0.751132 1.080751 18 1 0 -0.411719 -1.125728 1.254944 19 1 0 1.256826 -1.135602 1.936797 20 6 0 2.193701 -0.693134 -0.866091 21 6 0 2.210708 0.714866 -0.853840 22 1 0 2.905816 1.263282 -1.505112 23 1 0 2.878211 -1.246454 -1.524362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409547 0.000000 3 C 2.280084 1.410793 0.000000 4 O 3.406841 2.235126 1.220082 0.000000 5 O 1.220190 2.235004 3.407642 4.438680 0.000000 6 C 1.490646 2.360168 2.327238 3.535307 2.505536 7 H 2.247480 3.341469 3.352602 4.543041 2.930401 8 C 2.326669 2.359665 1.489572 2.505455 3.534595 9 H 3.349255 3.341827 2.249816 2.936609 4.539071 10 C 3.785371 3.760797 2.890527 3.416183 4.825486 11 H 4.486733 4.166728 3.028872 3.174394 5.602923 12 C 2.817535 3.729785 3.790423 4.850791 3.316798 13 H 2.936330 4.114394 4.469121 5.602952 3.046824 14 C 3.446527 3.349541 2.953142 3.467909 4.261473 15 H 3.286472 2.754139 2.405152 2.668524 4.108368 16 H 4.525319 4.385654 3.977981 4.296094 5.243923 17 C 2.879984 3.328181 3.474425 4.318065 3.358512 18 H 2.316160 2.710394 3.287554 4.132714 2.544729 19 H 3.893901 4.359980 4.558700 5.315201 4.158676 20 C 3.768471 4.551901 4.202880 5.178670 4.478700 21 C 4.182730 4.563445 3.813151 4.546140 5.138210 22 H 5.104573 5.448180 4.537975 5.158399 6.101053 23 H 4.494961 5.432875 5.116777 6.131403 5.092886 6 7 8 9 10 6 C 0.000000 7 H 1.091831 0.000000 8 C 1.400958 2.235984 0.000000 9 H 2.229539 2.707054 1.092476 0.000000 10 C 2.953894 3.651036 2.245020 2.496471 0.000000 11 H 3.703525 4.442050 2.640085 2.591867 1.102069 12 C 2.187463 2.403307 2.953113 3.661012 2.721448 13 H 2.572053 2.475943 3.684722 4.427255 3.812304 14 C 3.179586 4.032377 2.854264 3.537789 1.489383 15 H 3.381376 4.394591 2.886125 3.655756 2.157469 16 H 4.270482 5.056610 3.917426 4.478133 2.111268 17 C 2.810357 3.468009 3.193200 4.064011 2.522659 18 H 2.838299 3.587955 3.373321 4.398107 3.300515 19 H 3.868647 4.394476 4.288186 5.098307 3.256780 20 C 2.644232 2.628836 3.018009 3.318130 2.396584 21 C 3.003530 3.287801 2.682144 2.699867 1.383234 22 H 3.798005 3.918276 3.325600 2.974687 2.166376 23 H 3.290086 2.901996 3.806467 3.936951 3.394339 11 12 13 14 15 11 H 0.000000 12 C 3.812823 0.000000 13 H 4.894938 1.101861 0.000000 14 C 2.202348 2.519694 3.504311 0.000000 15 H 2.487674 3.299849 4.171236 1.123156 0.000000 16 H 2.581960 3.252027 4.204394 1.126851 1.800238 17 C 3.507611 1.487135 2.198921 1.521772 2.179337 18 H 4.173022 2.152609 2.480399 2.181979 2.295503 19 H 4.208941 2.110533 2.579773 2.167383 2.897849 20 C 3.402006 1.385575 2.166724 2.891469 3.836082 21 C 2.163524 2.398744 3.404045 2.495285 3.389480 22 H 2.513077 3.396409 4.315255 3.475065 4.311071 23 H 4.313238 2.168541 2.517515 3.984700 4.933517 16 17 18 19 20 16 H 0.000000 17 C 2.168664 0.000000 18 H 2.905561 1.123677 0.000000 19 H 2.254415 1.126705 1.802516 0.000000 20 C 3.474192 2.495701 3.387350 2.988259 0.000000 21 C 2.985471 2.894846 3.835607 3.481635 1.408157 22 H 3.823072 3.988616 4.932679 4.507833 2.177848 23 H 4.498100 3.474442 4.308451 3.823715 1.099107 21 22 23 21 C 0.000000 22 H 1.099132 0.000000 23 H 2.177598 2.509962 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 1.391580 1.154542 -0.247289 2 8 0 2.095634 0.036223 0.243111 3 6 0 1.460174 -1.124509 -0.245998 4 8 0 1.930724 -2.189357 0.119078 5 8 0 1.794237 2.247224 0.117099 6 6 0 0.281890 0.680822 -1.122619 7 1 0 -0.107628 1.325669 -1.912899 8 6 0 0.322504 -0.719540 -1.118084 9 1 0 -0.026596 -1.380171 -1.915077 10 6 0 -1.387688 -1.380033 0.177719 11 1 0 -1.231338 -2.468547 0.105271 12 6 0 -1.396272 1.340693 0.115661 13 1 0 -1.244817 2.425061 -0.008054 14 6 0 -0.930461 -0.747668 1.446309 15 1 0 0.088841 -1.124596 1.729907 16 1 0 -1.632740 -1.096703 2.255489 17 6 0 -0.932797 0.773668 1.409973 18 1 0 0.086907 1.170028 1.666395 19 1 0 -1.633273 1.157142 2.204797 20 6 0 -2.321594 0.661700 -0.660590 21 6 0 -2.314691 -0.746104 -0.629830 22 1 0 -2.942382 -1.315695 -1.329586 23 1 0 -2.957606 1.193672 -1.382068 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200992 0.8813930 0.6749180 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 470.5119927885 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.010225 0.000901 -0.010551 Ang= 1.69 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) = -0.505702803853E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-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 -0.000819805 0.000945154 -0.000827762 2 8 0.000661872 0.000002116 0.000925386 3 6 0.001860938 -0.000543045 0.000729673 4 8 -0.000461697 -0.000150022 -0.000782448 5 8 -0.000909353 -0.000452467 -0.000999786 6 6 -0.008840945 0.006209182 -0.007292723 7 1 0.001019459 0.000280610 -0.000191527 8 6 -0.005844803 -0.006876771 -0.006049975 9 1 0.002677377 0.000571419 0.003191366 10 6 0.005721494 0.001625467 0.003326429 11 1 -0.000916432 -0.000283388 -0.000870230 12 6 0.009060909 -0.001808282 0.003325123 13 1 0.000162373 -0.000555752 -0.000267063 14 6 0.000751498 -0.000081286 -0.000827739 15 1 -0.000230832 0.000270011 -0.000073914 16 1 -0.000267349 0.000036632 0.000166196 17 6 0.001456823 0.001285776 0.001283720 18 1 0.000566131 0.000104921 0.001833182 19 1 -0.000462842 -0.000143879 0.000369764 20 6 -0.001277335 -0.000891596 0.003191382 21 6 -0.002071907 0.000529196 0.002326910 22 1 -0.000862859 -0.000201103 -0.001234158 23 1 -0.000972716 0.000127108 -0.001251806 ------------------------------------------------------------------- Cartesian Forces: Max 0.009060909 RMS 0.002694246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011194796 RMS 0.001355913 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 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06615 -0.00032 0.00166 0.00500 0.00615 Eigenvalues --- 0.00960 0.01097 0.01317 0.01388 0.01690 Eigenvalues --- 0.01712 0.01944 0.02494 0.02618 0.02802 Eigenvalues --- 0.03125 0.03163 0.03387 0.03549 0.03578 Eigenvalues --- 0.03626 0.03733 0.03749 0.04064 0.04722 Eigenvalues --- 0.05899 0.06624 0.06931 0.07139 0.07811 Eigenvalues --- 0.07995 0.09778 0.09859 0.10353 0.10519 Eigenvalues --- 0.12074 0.14438 0.15664 0.15726 0.18950 Eigenvalues --- 0.26433 0.27279 0.28534 0.28881 0.29020 Eigenvalues --- 0.31961 0.32139 0.32227 0.32449 0.32708 Eigenvalues --- 0.32757 0.33563 0.36164 0.36627 0.36896 Eigenvalues --- 0.38011 0.38613 0.40674 0.42632 0.56626 Eigenvalues --- 0.69603 1.18712 1.19386 Eigenvectors required to have negative eigenvalues: R11 R9 R8 D6 D20 1 -0.59699 -0.48718 0.18022 0.15256 -0.14799 D18 D3 D15 D12 D22 1 0.14619 0.13933 -0.13472 -0.13428 -0.11931 RFO step: Lambda0=1.359471178D-03 Lambda=-2.55916491D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09968613 RMS(Int)= 0.00409075 Iteration 2 RMS(Cart)= 0.00591014 RMS(Int)= 0.00135806 Iteration 3 RMS(Cart)= 0.00001625 RMS(Int)= 0.00135803 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00135803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66366 -0.00108 0.00000 0.00153 0.00220 2.66585 R2 2.30583 0.00046 0.00000 0.00037 0.00037 2.30619 R3 2.81691 0.00034 0.00000 -0.00779 -0.00752 2.80939 R4 2.66601 -0.00074 0.00000 -0.00177 -0.00164 2.66438 R5 2.30562 -0.00015 0.00000 0.00023 0.00023 2.30585 R6 2.81488 -0.00082 0.00000 0.00790 0.00734 2.82223 R7 2.06326 0.00037 0.00000 -0.00218 -0.00218 2.06108 R8 2.64743 -0.00373 0.00000 0.01059 0.00982 2.65725 R9 4.13371 0.01119 0.00000 0.09047 0.08979 4.22350 R10 2.06448 -0.00087 0.00000 0.00003 0.00003 2.06451 R11 4.24247 0.00486 0.00000 -0.10105 -0.10055 4.14192 R12 2.08261 -0.00009 0.00000 0.00037 0.00037 2.08297 R13 2.81453 -0.00054 0.00000 -0.00822 -0.00786 2.80667 R14 2.61393 -0.00297 0.00000 0.00963 0.01033 2.62427 R15 2.08221 0.00055 0.00000 -0.00102 -0.00102 2.08119 R16 2.81028 0.00288 0.00000 0.00693 0.00616 2.81644 R17 2.61836 -0.00346 0.00000 0.00248 0.00253 2.62089 R18 2.12246 0.00030 0.00000 0.00121 0.00121 2.12366 R19 2.12944 -0.00001 0.00000 -0.00038 -0.00038 2.12906 R20 2.87573 0.00039 0.00000 -0.00107 -0.00156 2.87417 R21 2.12344 -0.00028 0.00000 -0.00051 -0.00051 2.12293 R22 2.12916 0.00007 0.00000 0.00135 0.00135 2.13051 R23 2.66103 -0.00070 0.00000 0.00073 0.00152 2.66255 R24 2.07701 0.00008 0.00000 0.00001 0.00001 2.07702 R25 2.07706 0.00009 0.00000 -0.00012 -0.00012 2.07694 A1 2.02835 -0.00005 0.00000 -0.00169 -0.00160 2.02675 A2 1.90075 0.00006 0.00000 -0.00226 -0.00261 1.89814 A3 2.35408 -0.00001 0.00000 0.00389 0.00402 2.35810 A4 1.88300 -0.00104 0.00000 0.00057 -0.00036 1.88264 A5 2.02708 -0.00040 0.00000 -0.00147 -0.00075 2.02633 A6 1.90002 0.00071 0.00000 0.00333 0.00179 1.90182 A7 2.35607 -0.00031 0.00000 -0.00191 -0.00116 2.35491 A8 2.09777 -0.00026 0.00000 -0.00169 0.00011 2.09788 A9 1.86939 0.00034 0.00000 0.00799 0.00711 1.87651 A10 1.71412 0.00184 0.00000 -0.08194 -0.07945 1.63467 A11 2.21811 -0.00010 0.00000 -0.00995 -0.01061 2.20750 A12 1.52866 0.00042 0.00000 0.09015 0.09232 1.62098 A13 1.89857 -0.00211 0.00000 -0.01573 -0.02144 1.87713 A14 1.87108 -0.00005 0.00000 -0.01157 -0.01121 1.85987 A15 2.10223 -0.00010 0.00000 -0.00660 -0.00691 2.09531 A16 1.73544 0.00015 0.00000 0.01083 0.01297 1.74841 A17 2.20536 0.00056 0.00000 0.00233 0.00195 2.20731 A18 1.84820 0.00162 0.00000 0.02277 0.01820 1.86640 A19 1.57054 -0.00240 0.00000 0.00007 0.00201 1.57255 A20 1.71587 -0.00098 0.00000 0.00267 0.00442 1.72030 A21 1.70404 0.00279 0.00000 0.02857 0.02780 1.73184 A22 1.60952 -0.00205 0.00000 -0.00455 -0.00616 1.60336 A23 2.01728 0.00013 0.00000 0.00938 0.00835 2.02563 A24 2.10523 0.00015 0.00000 -0.00960 -0.00943 2.09580 A25 2.10414 -0.00017 0.00000 -0.00933 -0.00866 2.09548 A26 1.69901 -0.00015 0.00000 0.03000 0.03030 1.72931 A27 1.70981 0.00243 0.00000 0.07980 0.07616 1.78597 A28 1.61818 -0.00201 0.00000 -0.10330 -0.10374 1.51444 A29 2.01542 0.00055 0.00000 0.02636 0.02351 2.03892 A30 2.10733 0.00000 0.00000 -0.00541 -0.00472 2.10261 A31 2.10468 -0.00062 0.00000 -0.02201 -0.01963 2.08505 A32 1.92963 0.00007 0.00000 -0.00080 -0.00091 1.92873 A33 1.86377 -0.00015 0.00000 -0.00120 -0.00106 1.86271 A34 1.98630 0.00008 0.00000 -0.00241 -0.00242 1.98388 A35 1.85493 -0.00006 0.00000 0.00276 0.00275 1.85768 A36 1.92082 -0.00010 0.00000 0.00128 0.00038 1.92120 A37 1.90270 0.00015 0.00000 0.00068 0.00162 1.90433 A38 1.98497 -0.00090 0.00000 0.01700 0.01563 2.00060 A39 1.92510 0.00104 0.00000 -0.00290 -0.00232 1.92278 A40 1.86549 0.00048 0.00000 -0.01117 -0.01092 1.85457 A41 1.92388 -0.00042 0.00000 0.00066 -0.00010 1.92378 A42 1.90113 0.00057 0.00000 -0.00870 -0.00707 1.89406 A43 1.85787 -0.00074 0.00000 0.00382 0.00359 1.86145 A44 2.06509 0.00053 0.00000 0.00405 0.00264 2.06773 A45 2.11416 -0.00032 0.00000 0.00003 0.00078 2.11493 A46 2.09562 -0.00029 0.00000 -0.00395 -0.00338 2.09224 A47 2.06487 0.00076 0.00000 0.00872 0.00792 2.07279 A48 2.11403 -0.00026 0.00000 -0.00431 -0.00395 2.11007 A49 2.09599 -0.00056 0.00000 -0.00550 -0.00521 2.09078 D1 3.10706 0.00018 0.00000 -0.06250 -0.06389 3.04317 D2 -0.03120 0.00035 0.00000 -0.04821 -0.04920 -0.08039 D3 -2.68978 -0.00038 0.00000 0.01158 0.01180 -2.67798 D4 0.02213 -0.00044 0.00000 0.00166 0.00216 0.02429 D5 1.98787 -0.00191 0.00000 -0.04537 -0.04899 1.93888 D6 0.45604 -0.00016 0.00000 0.02969 0.03051 0.48654 D7 -3.11524 -0.00022 0.00000 0.01977 0.02087 -3.09437 D8 -1.14950 -0.00169 0.00000 -0.02726 -0.03028 -1.17978 D9 -3.10906 -0.00071 0.00000 0.08482 0.08660 -3.02247 D10 0.02842 -0.00011 0.00000 0.07493 0.07612 0.10454 D11 -0.01459 -0.00018 0.00000 -0.07420 -0.07462 -0.08921 D12 2.68036 0.00078 0.00000 -0.10498 -0.10469 2.57567 D13 -1.93450 -0.00199 0.00000 -0.09981 -0.09610 -2.03060 D14 3.12180 0.00059 0.00000 -0.08676 -0.08791 3.03389 D15 -0.46644 0.00155 0.00000 -0.11754 -0.11798 -0.58442 D16 1.20188 -0.00122 0.00000 -0.11236 -0.10939 1.09249 D17 -0.00445 0.00037 0.00000 0.04294 0.04281 0.03836 D18 -2.66537 -0.00044 0.00000 0.07937 0.07870 -2.58667 D19 1.83618 0.00116 0.00000 0.05970 0.06017 1.89635 D20 2.66884 0.00027 0.00000 0.03530 0.03630 2.70514 D21 0.00792 -0.00054 0.00000 0.07173 0.07218 0.08010 D22 -1.77372 0.00106 0.00000 0.05206 0.05365 -1.72006 D23 -1.84088 -0.00100 0.00000 0.13881 0.13759 -1.70329 D24 1.78139 -0.00181 0.00000 0.17524 0.17347 1.95486 D25 -0.00025 -0.00020 0.00000 0.15557 0.15495 0.15470 D26 1.18717 -0.00022 0.00000 -0.10704 -0.10720 1.07997 D27 -0.85705 -0.00128 0.00000 -0.15824 -0.16045 -1.01750 D28 -2.97593 -0.00061 0.00000 -0.12712 -0.12672 -3.10265 D29 -0.91011 -0.00008 0.00000 -0.11530 -0.11344 -1.02356 D30 -2.95434 -0.00114 0.00000 -0.16650 -0.16670 -3.12104 D31 1.20997 -0.00047 0.00000 -0.13538 -0.13296 1.07701 D32 3.12946 0.00032 0.00000 -0.13732 -0.13545 2.99401 D33 1.08524 -0.00075 0.00000 -0.18852 -0.18871 0.89653 D34 -1.03364 -0.00007 0.00000 -0.15740 -0.15498 -1.18861 D35 -1.19077 0.00032 0.00000 -0.13899 -0.13948 -1.33025 D36 0.85788 0.00088 0.00000 -0.12199 -0.12286 0.73502 D37 2.97382 0.00069 0.00000 -0.12868 -0.12925 2.84457 D38 -3.12884 -0.00015 0.00000 -0.13705 -0.13770 3.01664 D39 -1.08019 0.00042 0.00000 -0.12005 -0.12108 -1.20128 D40 1.03575 0.00023 0.00000 -0.12674 -0.12747 0.90827 D41 0.91949 -0.00023 0.00000 -0.14462 -0.14479 0.77470 D42 2.96813 0.00033 0.00000 -0.12761 -0.12817 2.83997 D43 -1.19911 0.00014 0.00000 -0.13431 -0.13456 -1.33366 D44 -1.01007 -0.00056 0.00000 0.02707 0.02530 -0.98477 D45 -3.02079 -0.00044 0.00000 0.02488 0.02310 -2.99769 D46 1.16212 -0.00057 0.00000 0.02631 0.02326 1.18538 D47 0.78858 -0.00018 0.00000 0.04737 0.04746 0.83604 D48 -1.22214 -0.00006 0.00000 0.04517 0.04526 -1.17687 D49 2.96077 -0.00019 0.00000 0.04661 0.04542 3.00619 D50 -2.70569 0.00019 0.00000 0.01690 0.01760 -2.68809 D51 1.56678 0.00031 0.00000 0.01471 0.01540 1.58217 D52 -0.53350 0.00018 0.00000 0.01615 0.01556 -0.51794 D53 -1.19685 -0.00159 0.00000 -0.01631 -0.01432 -1.21117 D54 1.80681 -0.00213 0.00000 -0.02576 -0.02464 1.78217 D55 -2.95988 0.00078 0.00000 -0.01518 -0.01435 -2.97424 D56 0.04378 0.00025 0.00000 -0.02464 -0.02467 0.01910 D57 0.55216 0.00040 0.00000 0.01301 0.01314 0.56530 D58 -2.72736 -0.00013 0.00000 0.00356 0.00282 -2.72455 D59 -1.18042 0.00140 0.00000 0.09700 0.10097 -1.07945 D60 0.99125 0.00098 0.00000 0.10834 0.11085 1.10209 D61 3.00407 0.00089 0.00000 0.10520 0.10793 3.11200 D62 -2.96246 0.00018 0.00000 0.01522 0.01635 -2.94611 D63 -0.79079 -0.00024 0.00000 0.02656 0.02623 -0.76456 D64 1.22203 -0.00032 0.00000 0.02342 0.02331 1.24535 D65 0.52910 0.00038 0.00000 0.01905 0.01953 0.54863 D66 2.70076 -0.00004 0.00000 0.03040 0.02941 2.73018 D67 -1.56959 -0.00012 0.00000 0.02726 0.02649 -1.54310 D68 1.20387 0.00106 0.00000 0.03652 0.03431 1.23818 D69 -1.79952 0.00173 0.00000 0.03575 0.03424 -1.76527 D70 2.95274 -0.00035 0.00000 0.00760 0.00705 2.95979 D71 -0.05065 0.00031 0.00000 0.00682 0.00698 -0.04367 D72 -0.55726 -0.00046 0.00000 0.00963 0.00922 -0.54803 D73 2.72254 0.00021 0.00000 0.00885 0.00916 2.73170 D74 0.00377 -0.00033 0.00000 -0.02910 -0.02880 -0.02503 D75 -2.16855 -0.00070 0.00000 -0.03851 -0.03750 -2.20605 D76 2.08224 0.00010 0.00000 -0.03843 -0.03766 2.04459 D77 2.18069 -0.00025 0.00000 -0.03095 -0.03151 2.14918 D78 0.00836 -0.00062 0.00000 -0.04036 -0.04021 -0.03184 D79 -2.02403 0.00019 0.00000 -0.04028 -0.04037 -2.06439 D80 -2.07446 -0.00029 0.00000 -0.02651 -0.02704 -2.10151 D81 2.03640 -0.00066 0.00000 -0.03592 -0.03574 2.00066 D82 0.00401 0.00014 0.00000 -0.03584 -0.03590 -0.03189 D83 0.00416 0.00013 0.00000 -0.01977 -0.02007 -0.01590 D84 -3.00097 0.00064 0.00000 -0.01049 -0.00995 -3.01092 D85 3.00907 -0.00053 0.00000 -0.01868 -0.01967 2.98940 D86 0.00393 -0.00002 0.00000 -0.00941 -0.00955 -0.00562 Item Value Threshold Converged? Maximum Force 0.011195 0.000450 NO RMS Force 0.001356 0.000300 NO Maximum Displacement 0.461006 0.001800 NO RMS Displacement 0.099620 0.001200 NO Predicted change in Energy=-1.025500D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502523 -1.170929 -0.918623 2 8 0 -2.268440 -0.090833 -0.431934 3 6 0 -1.566226 1.098944 -0.713399 4 8 0 -2.033448 2.122529 -0.241303 5 8 0 -1.921992 -2.287181 -0.659067 6 6 0 -0.315886 -0.631613 -1.633610 7 1 0 0.157305 -1.211848 -2.426701 8 6 0 -0.366426 0.770501 -1.539850 9 1 0 -0.000808 1.484518 -2.281495 10 6 0 1.228914 1.376382 -0.164410 11 1 0 1.154303 2.468077 -0.297143 12 6 0 1.124931 -1.358995 -0.087619 13 1 0 0.938890 -2.441195 -0.172090 14 6 0 0.671656 0.833309 1.100671 15 1 0 -0.353860 1.251744 1.290781 16 1 0 1.329631 1.211335 1.933442 17 6 0 0.632467 -0.686398 1.147845 18 1 0 -0.404681 -1.040674 1.394527 19 1 0 1.301115 -1.036067 1.985528 20 6 0 2.119097 -0.755216 -0.843010 21 6 0 2.177860 0.652178 -0.874004 22 1 0 2.874824 1.154685 -1.559332 23 1 0 2.766123 -1.344979 -1.507525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410709 0.000000 3 C 2.280022 1.409928 0.000000 4 O 3.404043 2.233950 1.220203 0.000000 5 O 1.220386 2.235074 3.405197 4.430856 0.000000 6 C 1.486667 2.355618 2.324859 3.531832 2.504040 7 H 2.242989 3.334666 3.353464 4.549003 2.933316 8 C 2.333622 2.363690 1.493458 2.508618 3.541890 9 H 3.341252 3.323365 2.249028 2.949757 4.533092 10 C 3.810299 3.802075 2.862022 3.347485 4.857426 11 H 4.548333 4.275671 3.073935 3.206912 5.675126 12 C 2.762146 3.638921 3.698025 4.703188 3.236019 13 H 2.851558 3.984806 4.370493 5.446757 2.906116 14 C 3.580723 3.441959 2.893014 3.283378 4.422799 15 H 3.474225 2.904458 2.347320 2.434454 4.334159 16 H 4.672318 4.498529 3.924842 4.107323 5.434498 17 C 3.010522 3.356435 3.389089 4.114232 3.514640 18 H 2.563764 2.777004 3.220326 3.915951 2.841348 19 H 4.038894 4.413537 4.479300 5.104392 4.352882 20 C 3.646185 4.456553 4.127508 5.087937 4.325639 21 C 4.107424 4.529578 3.774067 4.505260 5.049239 22 H 4.998016 5.410685 4.521243 5.173496 5.972132 23 H 4.312590 5.298735 5.037127 6.054982 4.856546 6 7 8 9 10 6 C 0.000000 7 H 1.090676 0.000000 8 C 1.406154 2.233944 0.000000 9 H 2.235405 2.704897 1.092489 0.000000 10 C 2.928651 3.600727 2.191811 2.450705 0.000000 11 H 3.681804 4.367021 2.595902 2.497864 1.102263 12 C 2.234978 2.535598 2.977898 3.763767 2.738429 13 H 2.642932 2.684295 3.726876 4.554540 3.828585 14 C 3.255385 4.109693 2.837942 3.509320 1.485226 15 H 3.478583 4.488902 2.871275 3.597218 2.153669 16 H 4.339130 5.124159 3.890335 4.428362 2.106744 17 C 2.939195 3.644071 3.216216 4.107832 2.516510 18 H 3.056931 3.866123 3.448534 4.478039 3.307730 19 H 3.984525 4.561465 4.297985 5.124045 3.232237 20 C 2.563097 2.562268 2.998537 3.402888 2.407620 21 C 2.905837 3.157230 2.632631 2.724044 1.388703 22 H 3.657459 3.706443 3.263998 2.983215 2.168866 23 H 3.166001 2.769213 3.780101 4.032491 3.401878 11 12 13 14 15 11 H 0.000000 12 C 3.832916 0.000000 13 H 4.915587 1.101319 0.000000 14 C 2.204382 2.534500 3.523310 0.000000 15 H 2.505099 3.301933 4.177199 1.123794 0.000000 16 H 2.566252 3.276154 4.234019 1.126651 1.802440 17 C 3.508706 1.490395 2.217079 1.520944 2.179373 18 H 4.195654 2.153554 2.494179 2.180978 2.295327 19 H 4.184634 2.105531 2.600174 2.161888 2.907868 20 C 3.408580 1.386914 2.164612 2.897653 3.833597 21 C 2.162852 2.402473 3.405390 2.490141 3.384580 22 H 2.505656 3.398037 4.313077 3.468840 4.307780 23 H 4.313048 2.170217 2.514728 3.991794 4.930292 16 17 18 19 20 16 H 0.000000 17 C 2.169007 0.000000 18 H 2.893063 1.123405 0.000000 19 H 2.248186 1.127418 1.805283 0.000000 20 C 3.492744 2.485620 3.384895 2.957802 0.000000 21 C 2.985616 2.875396 3.831644 3.434498 1.408961 22 H 3.819726 3.968194 4.929507 4.454435 2.175308 23 H 4.520897 3.469468 4.309119 3.800407 1.099110 21 22 23 21 C 0.000000 22 H 1.099067 0.000000 23 H 2.176244 2.502563 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 1.449519 1.120783 -0.229020 2 8 0 2.100834 -0.048297 0.217233 3 6 0 1.374088 -1.157765 -0.261116 4 8 0 1.733425 -2.250659 0.145522 5 8 0 1.894279 2.177050 0.190301 6 6 0 0.323035 0.730899 -1.117390 7 1 0 -0.029459 1.416128 -1.889259 8 6 0 0.291192 -0.673958 -1.168686 9 1 0 -0.026355 -1.285785 -2.016250 10 6 0 -1.475069 -1.314244 -0.039795 11 1 0 -1.442160 -2.389627 -0.279484 12 6 0 -1.240529 1.387806 0.338242 13 1 0 -0.991237 2.459320 0.389374 14 6 0 -1.033811 -0.936625 1.327169 15 1 0 -0.058275 -1.435085 1.577727 16 1 0 -1.798129 -1.354583 2.041640 17 6 0 -0.922447 0.565272 1.539716 18 1 0 0.097884 0.827714 1.929701 19 1 0 -1.660710 0.870088 2.335408 20 6 0 -2.174807 0.925977 -0.576837 21 6 0 -2.301644 -0.464797 -0.763472 22 1 0 -2.943482 -0.851607 -1.567444 23 1 0 -2.713549 1.618594 -1.238715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2043965 0.8975866 0.6885772 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 471.0548652988 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998559 -0.044075 0.007538 0.029687 Ang= -6.15 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) = -0.485159059714E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-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 0.000639892 0.001748516 0.001966851 2 8 0.001905136 0.000030200 0.003254769 3 6 0.000471854 -0.001067104 -0.003388918 4 8 -0.001756934 0.000989045 -0.001718553 5 8 -0.000850707 -0.000144566 -0.001367822 6 6 -0.010728833 0.007353506 -0.004354600 7 1 0.002984387 -0.000643844 0.001682147 8 6 -0.009114456 -0.009709827 -0.003739431 9 1 0.002960281 0.000096427 0.002476365 10 6 0.011440620 -0.000847362 -0.000944506 11 1 -0.001463163 -0.000226811 -0.000325957 12 6 0.010112989 0.004534388 -0.000079933 13 1 -0.002041621 0.000356764 0.000148213 14 6 -0.000474704 -0.001194230 0.000254962 15 1 0.000636341 0.000291937 0.001462344 16 1 -0.000494902 -0.000135784 0.000672465 17 6 -0.000851528 -0.003263501 -0.000712835 18 1 -0.000578423 0.000346224 -0.000870827 19 1 -0.000888016 -0.000692432 0.000417538 20 6 0.000559856 0.002174538 0.004064906 21 6 -0.000902863 0.000030616 0.003117960 22 1 -0.000722413 -0.000021730 -0.000972204 23 1 -0.000842794 -0.000004971 -0.001042934 ------------------------------------------------------------------- Cartesian Forces: Max 0.011440620 RMS 0.003335142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008106184 RMS 0.001354118 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 --- -0.06087 -0.00047 0.00228 0.00578 0.00671 Eigenvalues --- 0.00995 0.01213 0.01367 0.01490 0.01708 Eigenvalues --- 0.01800 0.01956 0.02525 0.02648 0.02825 Eigenvalues --- 0.03145 0.03182 0.03421 0.03555 0.03596 Eigenvalues --- 0.03634 0.03743 0.03776 0.04141 0.04845 Eigenvalues --- 0.05894 0.06620 0.06930 0.07136 0.07825 Eigenvalues --- 0.07968 0.09774 0.09857 0.10343 0.10517 Eigenvalues --- 0.12122 0.14443 0.15668 0.15740 0.18966 Eigenvalues --- 0.26459 0.27346 0.28545 0.28867 0.29004 Eigenvalues --- 0.31963 0.32139 0.32227 0.32464 0.32707 Eigenvalues --- 0.32749 0.33561 0.36172 0.36635 0.36891 Eigenvalues --- 0.38010 0.38617 0.40647 0.42673 0.56637 Eigenvalues --- 0.69612 1.18710 1.19383 Eigenvectors required to have negative eigenvalues: R11 R9 R8 D20 D6 1 -0.57938 -0.50590 0.17684 -0.16334 0.15196 D3 D18 D22 D73 D58 1 0.14343 0.13342 -0.12479 -0.12383 0.11982 RFO step: Lambda0=1.712256485D-03 Lambda=-4.15959093D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11449418 RMS(Int)= 0.00490243 Iteration 2 RMS(Cart)= 0.00662473 RMS(Int)= 0.00185622 Iteration 3 RMS(Cart)= 0.00001806 RMS(Int)= 0.00185620 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00185620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66585 -0.00092 0.00000 -0.00143 -0.00089 2.66496 R2 2.30619 0.00013 0.00000 0.00006 0.00006 2.30626 R3 2.80939 0.00025 0.00000 0.00638 0.00661 2.81600 R4 2.66438 -0.00122 0.00000 -0.00163 -0.00153 2.66285 R5 2.30585 0.00084 0.00000 0.00061 0.00061 2.30646 R6 2.82223 -0.00127 0.00000 -0.00768 -0.00814 2.81408 R7 2.06108 0.00041 0.00000 0.00312 0.00312 2.06420 R8 2.65725 -0.00710 0.00000 0.00744 0.00631 2.66355 R9 4.22350 0.00498 0.00000 -0.03335 -0.03354 4.18995 R10 2.06451 -0.00063 0.00000 -0.00181 -0.00181 2.06269 R11 4.14192 0.00811 0.00000 -0.02472 -0.02494 4.11699 R12 2.08297 -0.00009 0.00000 -0.00060 -0.00060 2.08238 R13 2.80667 0.00267 0.00000 0.00633 0.00732 2.81399 R14 2.62427 -0.00386 0.00000 0.00099 0.00026 2.62453 R15 2.08119 -0.00002 0.00000 0.00102 0.00102 2.08222 R16 2.81644 -0.00232 0.00000 -0.00309 -0.00276 2.81368 R17 2.62089 -0.00216 0.00000 0.00725 0.00711 2.62799 R18 2.12366 -0.00022 0.00000 -0.00043 -0.00043 2.12323 R19 2.12906 0.00016 0.00000 0.00017 0.00017 2.12923 R20 2.87417 -0.00046 0.00000 -0.00042 0.00120 2.87537 R21 2.12293 0.00023 0.00000 -0.00062 -0.00062 2.12231 R22 2.13051 0.00000 0.00000 -0.00075 -0.00075 2.12977 R23 2.66255 -0.00304 0.00000 -0.00731 -0.00822 2.65433 R24 2.07702 0.00014 0.00000 -0.00009 -0.00009 2.07692 R25 2.07694 0.00014 0.00000 0.00025 0.00025 2.07718 A1 2.02675 0.00002 0.00000 -0.00186 -0.00182 2.02493 A2 1.89814 0.00007 0.00000 0.00566 0.00549 1.90363 A3 2.35810 -0.00008 0.00000 -0.00358 -0.00352 2.35458 A4 1.88264 -0.00156 0.00000 0.00120 0.00048 1.88312 A5 2.02633 -0.00034 0.00000 0.00006 0.00064 2.02696 A6 1.90182 0.00043 0.00000 0.00172 0.00050 1.90232 A7 2.35491 -0.00009 0.00000 -0.00170 -0.00108 2.35384 A8 2.09788 0.00060 0.00000 0.00047 0.00027 2.09815 A9 1.87651 0.00026 0.00000 -0.01102 -0.01183 1.86468 A10 1.63467 0.00092 0.00000 0.10443 0.10857 1.74324 A11 2.20750 -0.00036 0.00000 -0.00473 -0.00384 2.20366 A12 1.62098 -0.00181 0.00000 -0.04629 -0.04378 1.57720 A13 1.87713 0.00020 0.00000 -0.01025 -0.01876 1.85837 A14 1.85987 0.00096 0.00000 0.00931 0.00959 1.86946 A15 2.09531 -0.00067 0.00000 -0.00453 -0.00548 2.08983 A16 1.74841 0.00175 0.00000 -0.05418 -0.05102 1.69740 A17 2.20731 -0.00023 0.00000 0.00194 0.00306 2.21037 A18 1.86640 -0.00073 0.00000 0.03343 0.02573 1.89212 A19 1.57255 -0.00099 0.00000 0.00195 0.00498 1.57753 A20 1.72030 -0.00047 0.00000 -0.00912 -0.00600 1.71430 A21 1.73184 -0.00111 0.00000 0.03225 0.02925 1.76109 A22 1.60336 0.00120 0.00000 -0.02552 -0.02667 1.57669 A23 2.02563 0.00008 0.00000 0.00245 0.00264 2.02827 A24 2.09580 -0.00029 0.00000 0.00395 0.00322 2.09903 A25 2.09548 0.00034 0.00000 -0.00528 -0.00438 2.09110 A26 1.72931 -0.00132 0.00000 -0.01847 -0.01574 1.71357 A27 1.78597 -0.00029 0.00000 -0.03246 -0.03608 1.74989 A28 1.51444 0.00154 0.00000 0.07174 0.07105 1.58549 A29 2.03892 -0.00147 0.00000 -0.00695 -0.00698 2.03194 A30 2.10261 0.00044 0.00000 -0.00122 -0.00207 2.10054 A31 2.08505 0.00113 0.00000 0.00094 0.00192 2.08697 A32 1.92873 0.00059 0.00000 -0.00301 -0.00274 1.92598 A33 1.86271 0.00093 0.00000 -0.00053 -0.00045 1.86226 A34 1.98388 -0.00103 0.00000 0.00636 0.00583 1.98972 A35 1.85768 -0.00074 0.00000 -0.00042 -0.00051 1.85717 A36 1.92120 0.00023 0.00000 0.00127 0.00037 1.92158 A37 1.90433 0.00004 0.00000 -0.00422 -0.00297 1.90136 A38 2.00060 -0.00091 0.00000 -0.01273 -0.01409 1.98651 A39 1.92278 0.00013 0.00000 0.00785 0.00827 1.93105 A40 1.85457 0.00029 0.00000 0.00722 0.00766 1.86223 A41 1.92378 0.00041 0.00000 0.00025 -0.00020 1.92358 A42 1.89406 0.00030 0.00000 0.00423 0.00559 1.89965 A43 1.86145 -0.00018 0.00000 -0.00635 -0.00659 1.85486 A44 2.06773 0.00036 0.00000 0.00039 0.00043 2.06816 A45 2.11493 -0.00029 0.00000 -0.00499 -0.00495 2.10998 A46 2.09224 -0.00020 0.00000 0.00421 0.00392 2.09616 A47 2.07279 -0.00010 0.00000 -0.00556 -0.00621 2.06659 A48 2.11007 0.00000 0.00000 0.00048 0.00081 2.11088 A49 2.09078 -0.00001 0.00000 0.00464 0.00472 2.09550 D1 3.04317 0.00133 0.00000 0.03806 0.03537 3.07854 D2 -0.08039 0.00074 0.00000 0.02799 0.02604 -0.05435 D3 -2.67798 -0.00057 0.00000 0.04807 0.04789 -2.63010 D4 0.02429 0.00033 0.00000 0.01567 0.01673 0.04102 D5 1.93888 0.00092 0.00000 0.04017 0.03425 1.97312 D6 0.48654 -0.00132 0.00000 0.03520 0.03599 0.52254 D7 -3.09437 -0.00042 0.00000 0.00280 0.00483 -3.08954 D8 -1.17978 0.00017 0.00000 0.02730 0.02235 -1.15743 D9 -3.02247 -0.00113 0.00000 -0.06458 -0.06172 -3.08418 D10 0.10454 -0.00146 0.00000 -0.05944 -0.05754 0.04701 D11 -0.08921 0.00152 0.00000 0.06880 0.06790 -0.02131 D12 2.57567 0.00162 0.00000 0.08199 0.08249 2.65816 D13 -2.03060 0.00134 0.00000 0.05063 0.05700 -1.97361 D14 3.03389 0.00109 0.00000 0.07536 0.07322 3.10710 D15 -0.58442 0.00120 0.00000 0.08855 0.08781 -0.49660 D16 1.09249 0.00092 0.00000 0.05719 0.06232 1.15481 D17 0.03836 -0.00112 0.00000 -0.04997 -0.05001 -0.01165 D18 -2.58667 -0.00111 0.00000 -0.06218 -0.06308 -2.64975 D19 1.89635 0.00093 0.00000 -0.09347 -0.09306 1.80328 D20 2.70514 0.00018 0.00000 -0.08347 -0.08249 2.62265 D21 0.08010 0.00019 0.00000 -0.09568 -0.09556 -0.01545 D22 -1.72006 0.00223 0.00000 -0.12697 -0.12554 -1.84561 D23 -1.70329 -0.00232 0.00000 -0.15830 -0.15927 -1.86256 D24 1.95486 -0.00231 0.00000 -0.17051 -0.17234 1.78253 D25 0.15470 -0.00027 0.00000 -0.20180 -0.20232 -0.04763 D26 1.07997 -0.00041 0.00000 0.15491 0.15463 1.23460 D27 -1.01750 0.00171 0.00000 0.17886 0.17737 -0.84014 D28 -3.10265 0.00023 0.00000 0.16408 0.16315 -2.93949 D29 -1.02356 -0.00091 0.00000 0.14922 0.14991 -0.87364 D30 -3.12104 0.00121 0.00000 0.17317 0.17265 -2.94838 D31 1.07701 -0.00027 0.00000 0.15839 0.15844 1.23545 D32 2.99401 0.00023 0.00000 0.17879 0.17766 -3.11152 D33 0.89653 0.00236 0.00000 0.20274 0.20040 1.09693 D34 -1.18861 0.00088 0.00000 0.18795 0.18618 -1.00243 D35 -1.33025 0.00117 0.00000 0.17379 0.17325 -1.15700 D36 0.73502 0.00085 0.00000 0.18227 0.18207 0.91709 D37 2.84457 0.00129 0.00000 0.17590 0.17552 3.02009 D38 3.01664 -0.00034 0.00000 0.17471 0.17585 -3.09069 D39 -1.20128 -0.00066 0.00000 0.18319 0.18467 -1.01661 D40 0.90827 -0.00022 0.00000 0.17682 0.17812 1.08639 D41 0.77470 0.00047 0.00000 0.16371 0.16375 0.93846 D42 2.83997 0.00015 0.00000 0.17219 0.17257 3.01254 D43 -1.33366 0.00059 0.00000 0.16582 0.16602 -1.16765 D44 -0.98477 0.00044 0.00000 -0.02802 -0.03019 -1.01496 D45 -2.99769 0.00050 0.00000 -0.02569 -0.02795 -3.02563 D46 1.18538 0.00044 0.00000 -0.02391 -0.02746 1.15792 D47 0.83604 -0.00068 0.00000 -0.02018 -0.02012 0.81592 D48 -1.17687 -0.00062 0.00000 -0.01786 -0.01788 -1.19475 D49 3.00619 -0.00069 0.00000 -0.01608 -0.01739 2.98880 D50 -2.68809 -0.00039 0.00000 -0.01616 -0.01523 -2.70332 D51 1.58217 -0.00033 0.00000 -0.01383 -0.01298 1.56919 D52 -0.51794 -0.00039 0.00000 -0.01205 -0.01250 -0.53044 D53 -1.21117 0.00063 0.00000 -0.01053 -0.00606 -1.21723 D54 1.78217 -0.00022 0.00000 -0.01357 -0.01085 1.77133 D55 -2.97424 0.00050 0.00000 0.01473 0.01637 -2.95786 D56 0.01910 -0.00035 0.00000 0.01169 0.01158 0.03069 D57 0.56530 0.00011 0.00000 0.01099 0.01150 0.57680 D58 -2.72455 -0.00074 0.00000 0.00795 0.00671 -2.71783 D59 -1.07945 -0.00192 0.00000 -0.04683 -0.04358 -1.12303 D60 1.10209 -0.00196 0.00000 -0.04988 -0.04797 1.05412 D61 3.11200 -0.00195 0.00000 -0.04953 -0.04738 3.06462 D62 -2.94611 0.00037 0.00000 -0.00299 -0.00187 -2.94798 D63 -0.76456 0.00033 0.00000 -0.00603 -0.00626 -0.77082 D64 1.24535 0.00034 0.00000 -0.00569 -0.00567 1.23967 D65 0.54863 0.00000 0.00000 0.01897 0.01933 0.56796 D66 2.73018 -0.00004 0.00000 0.01593 0.01494 2.74512 D67 -1.54310 -0.00002 0.00000 0.01628 0.01553 -1.52757 D68 1.23818 -0.00032 0.00000 -0.01854 -0.02317 1.21501 D69 -1.76527 0.00082 0.00000 -0.01566 -0.01861 -1.78388 D70 2.95979 -0.00093 0.00000 0.00206 0.00042 2.96020 D71 -0.04367 0.00021 0.00000 0.00494 0.00498 -0.03869 D72 -0.54803 -0.00093 0.00000 -0.02187 -0.02259 -0.57062 D73 2.73170 0.00021 0.00000 -0.01898 -0.01802 2.71367 D74 -0.02503 0.00031 0.00000 -0.00326 -0.00332 -0.02835 D75 -2.20605 0.00051 0.00000 -0.00421 -0.00344 -2.20949 D76 2.04459 0.00032 0.00000 0.00084 0.00137 2.04595 D77 2.14918 0.00050 0.00000 -0.00150 -0.00229 2.14688 D78 -0.03184 0.00069 0.00000 -0.00244 -0.00242 -0.03426 D79 -2.06439 0.00050 0.00000 0.00260 0.00239 -2.06200 D80 -2.10151 -0.00023 0.00000 -0.00373 -0.00441 -2.10592 D81 2.00066 -0.00004 0.00000 -0.00467 -0.00454 1.99612 D82 -0.03189 -0.00023 0.00000 0.00037 0.00027 -0.03162 D83 -0.01590 0.00016 0.00000 0.00198 0.00179 -0.01411 D84 -3.01092 0.00099 0.00000 0.00533 0.00687 -3.00405 D85 2.98940 -0.00098 0.00000 -0.00161 -0.00345 2.98595 D86 -0.00562 -0.00014 0.00000 0.00174 0.00162 -0.00400 Item Value Threshold Converged? Maximum Force 0.008106 0.000450 NO RMS Force 0.001354 0.000300 NO Maximum Displacement 0.525472 0.001800 NO RMS Displacement 0.114627 0.001200 NO Predicted change in Energy=-2.365383D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584360 -1.090409 -0.799574 2 8 0 -2.281698 0.073447 -0.414960 3 6 0 -1.527744 1.188023 -0.833156 4 8 0 -1.967047 2.282662 -0.519371 5 8 0 -2.076343 -2.150284 -0.447379 6 6 0 -0.365412 -0.698138 -1.561729 7 1 0 0.040690 -1.361671 -2.328530 8 6 0 -0.326594 0.710776 -1.572776 9 1 0 0.124646 1.344091 -2.338760 10 6 0 1.165509 1.369340 -0.128378 11 1 0 1.017851 2.456256 -0.233717 12 6 0 1.201755 -1.359280 -0.139417 13 1 0 1.075212 -2.447053 -0.261214 14 6 0 0.639954 0.752197 1.120756 15 1 0 -0.404910 1.111568 1.324490 16 1 0 1.279050 1.136397 1.965439 17 6 0 0.679636 -0.768863 1.123804 18 1 0 -0.336229 -1.183056 1.364144 19 1 0 1.364722 -1.113440 1.949701 20 6 0 2.174937 -0.679554 -0.863892 21 6 0 2.161300 0.724930 -0.850887 22 1 0 2.833290 1.288292 -1.513674 23 1 0 2.854611 -1.217956 -1.539244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410237 0.000000 3 C 2.279383 1.409119 0.000000 4 O 3.406255 2.233952 1.220526 0.000000 5 O 1.220419 2.233428 3.405008 4.434878 0.000000 6 C 1.490165 2.362747 2.332260 3.540750 2.505551 7 H 2.247683 3.333886 3.346202 4.537094 2.939808 8 C 2.328966 2.359906 1.489148 2.504311 3.537485 9 H 3.349118 3.332572 2.240891 2.926819 4.542283 10 C 3.750020 3.693874 2.789839 3.286326 4.795740 11 H 4.435147 4.074021 2.906509 3.003556 5.553368 12 C 2.875854 3.776649 3.797393 4.842460 3.386215 13 H 3.033750 4.200644 4.507358 5.629582 3.170967 14 C 3.468492 3.369744 2.950700 3.439301 4.273372 15 H 3.278941 2.761470 2.433524 2.685434 4.070981 16 H 4.561039 4.413059 3.963949 4.245627 5.280400 17 C 2.988052 3.441915 3.540003 4.360821 3.460110 18 H 2.499618 2.920422 3.445265 4.268302 2.691680 19 H 4.031889 4.505186 4.626811 5.360085 4.319949 20 C 3.782229 4.542042 4.147123 5.103866 4.517733 21 C 4.162698 4.511618 3.718038 4.424893 5.136856 22 H 5.067918 5.370859 4.414949 5.002064 6.088127 23 H 4.501983 5.414186 5.048993 6.045068 5.135729 6 7 8 9 10 6 C 0.000000 7 H 1.092327 0.000000 8 C 1.409492 2.236313 0.000000 9 H 2.239338 2.707083 1.091530 0.000000 10 C 2.944942 3.682976 2.178616 2.443322 0.000000 11 H 3.691508 4.463143 2.578238 2.542819 1.101946 12 C 2.217227 2.477962 2.945421 3.647669 2.728884 13 H 2.612555 2.553838 3.695557 4.426347 3.819772 14 C 3.210913 4.089637 2.862001 3.547412 1.489097 15 H 3.406884 4.433963 2.925905 3.708625 2.154876 16 H 4.302405 5.119770 3.908735 4.461156 2.109792 17 C 2.882571 3.560658 3.236259 4.094134 2.525063 18 H 2.965928 3.716156 3.494595 4.506704 3.316257 19 H 3.936493 4.485302 4.312326 5.095895 3.243809 20 C 2.634520 2.676838 2.948422 3.236366 2.399561 21 C 2.985748 3.321794 2.590548 2.597129 1.388842 22 H 3.765622 3.935087 3.212769 2.832072 2.169587 23 H 3.261789 2.926052 3.720376 3.828318 3.396721 11 12 13 14 15 11 H 0.000000 12 C 3.821129 0.000000 13 H 4.903721 1.101861 0.000000 14 C 2.209348 2.522299 3.512050 0.000000 15 H 2.502088 3.290819 4.167614 1.123564 0.000000 16 H 2.578088 3.265700 4.223819 1.126740 1.801986 17 C 3.515486 1.488935 2.211578 1.521580 2.180031 18 H 4.198962 2.158042 2.496326 2.181141 2.295994 19 H 4.198852 2.109836 2.598169 2.166343 2.910868 20 C 3.401363 1.390674 2.167180 2.888756 3.827891 21 C 2.164685 2.402259 3.404230 2.490505 3.386324 22 H 2.509631 3.400019 4.314197 3.469631 4.309565 23 H 4.310211 2.170581 2.512031 3.982689 4.924646 16 17 18 19 20 16 H 0.000000 17 C 2.167409 0.000000 18 H 2.889730 1.123076 0.000000 19 H 2.251523 1.127023 1.800265 0.000000 20 C 3.479282 2.488943 3.394644 2.959900 0.000000 21 C 2.979826 2.885507 3.845052 3.443463 1.404610 22 H 3.813523 3.978241 4.943202 4.463180 2.174411 23 H 4.506459 3.467568 4.314202 3.795185 1.099061 21 22 23 21 C 0.000000 22 H 1.099197 0.000000 23 H 2.174701 2.506470 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 1.429226 1.142364 -0.245762 2 8 0 2.104418 0.003245 0.239307 3 6 0 1.424290 -1.136977 -0.232853 4 8 0 1.849369 -2.214385 0.152092 5 8 0 1.857392 2.220447 0.133495 6 6 0 0.309580 0.706177 -1.127081 7 1 0 -0.023862 1.344129 -1.948672 8 6 0 0.301679 -0.703188 -1.109856 9 1 0 -0.049589 -1.362491 -1.905700 10 6 0 -1.325577 -1.366453 0.177966 11 1 0 -1.144570 -2.451572 0.114412 12 6 0 -1.417451 1.359775 0.100220 13 1 0 -1.301103 2.447462 -0.032061 14 6 0 -0.953049 -0.711630 1.462426 15 1 0 0.070493 -1.042281 1.787124 16 1 0 -1.672658 -1.093139 2.240987 17 6 0 -1.024627 0.807832 1.426107 18 1 0 -0.050091 1.250449 1.766210 19 1 0 -1.803122 1.153289 2.164204 20 6 0 -2.290980 0.642774 -0.710231 21 6 0 -2.249481 -0.760444 -0.663485 22 1 0 -2.832889 -1.352847 -1.382461 23 1 0 -2.903689 1.151165 -1.467900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2102752 0.8838494 0.6791390 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 470.2729142742 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998540 0.047696 0.000537 -0.025358 Ang= 6.19 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) = -0.498498004845E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-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 0.002019845 0.000194601 0.000081895 2 8 0.001405028 -0.000136613 0.001833301 3 6 -0.000106483 -0.000912707 0.000581772 4 8 -0.000565774 0.000189582 -0.000962977 5 8 -0.000433787 -0.000017936 -0.000897133 6 6 -0.005104571 0.007860174 -0.001232600 7 1 0.002239064 -0.000162104 0.002404631 8 6 -0.007791085 -0.006316102 -0.003324499 9 1 0.001788866 -0.000258754 0.000053636 10 6 0.005644167 -0.000860166 0.001467715 11 1 -0.001193443 0.000105532 0.000219518 12 6 0.005784859 0.002638553 -0.001351237 13 1 -0.001243063 0.000497072 -0.000010980 14 6 -0.000381579 0.000701551 -0.000101730 15 1 -0.000281852 0.000035172 -0.000191559 16 1 -0.000474369 0.000054066 0.000408034 17 6 -0.000097742 -0.000591263 -0.000904989 18 1 -0.000650104 0.000026361 -0.001073458 19 1 -0.000333749 -0.000282236 0.000267401 20 6 -0.000831713 -0.000009558 0.003154494 21 6 0.001744650 -0.002814308 0.001365079 22 1 -0.000505339 -0.000027294 -0.000864830 23 1 -0.000631826 0.000086375 -0.000921486 ------------------------------------------------------------------- Cartesian Forces: Max 0.007860174 RMS 0.002213986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006590894 RMS 0.000981079 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04582 -0.00280 0.00240 0.00597 0.00659 Eigenvalues --- 0.00998 0.01227 0.01369 0.01504 0.01720 Eigenvalues --- 0.01783 0.01960 0.02506 0.02599 0.02859 Eigenvalues --- 0.03150 0.03171 0.03421 0.03570 0.03597 Eigenvalues --- 0.03650 0.03747 0.03781 0.04207 0.05179 Eigenvalues --- 0.06080 0.06651 0.06932 0.07159 0.07868 Eigenvalues --- 0.08096 0.09770 0.09879 0.10483 0.10541 Eigenvalues --- 0.12136 0.14452 0.15692 0.15866 0.19090 Eigenvalues --- 0.26518 0.27377 0.28593 0.28983 0.29022 Eigenvalues --- 0.31964 0.32139 0.32228 0.32473 0.32730 Eigenvalues --- 0.32798 0.33602 0.36193 0.36643 0.36906 Eigenvalues --- 0.38029 0.38625 0.40671 0.42681 0.56727 Eigenvalues --- 0.69881 1.18713 1.19387 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D18 D6 1 0.54442 0.54439 0.15965 -0.14575 -0.13919 D15 D65 R8 D3 D72 1 0.13273 -0.13188 -0.13171 -0.13157 0.13072 RFO step: Lambda0=5.783874173D-04 Lambda=-3.54285500D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06547674 RMS(Int)= 0.00280074 Iteration 2 RMS(Cart)= 0.00338589 RMS(Int)= 0.00090974 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00090973 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66496 -0.00062 0.00000 -0.00274 -0.00262 2.66234 R2 2.30626 -0.00007 0.00000 0.00003 0.00003 2.30628 R3 2.81600 -0.00150 0.00000 -0.00128 -0.00066 2.81534 R4 2.66285 -0.00072 0.00000 0.00158 0.00102 2.66387 R5 2.30646 0.00013 0.00000 -0.00035 -0.00035 2.30611 R6 2.81408 0.00005 0.00000 -0.00183 -0.00229 2.81179 R7 2.06420 -0.00076 0.00000 0.00207 0.00207 2.06627 R8 2.66355 -0.00659 0.00000 -0.02052 -0.01952 2.64403 R9 4.18995 0.00114 0.00000 -0.14852 -0.14764 4.04231 R10 2.06269 0.00055 0.00000 0.00561 0.00561 2.06830 R11 4.11699 0.00457 0.00000 0.03709 0.03666 4.15364 R12 2.08238 0.00024 0.00000 0.00174 0.00174 2.08412 R13 2.81399 -0.00037 0.00000 -0.00573 -0.00597 2.80802 R14 2.62453 0.00060 0.00000 0.00554 0.00520 2.62974 R15 2.08222 -0.00035 0.00000 -0.00099 -0.00099 2.08123 R16 2.81368 -0.00137 0.00000 0.00807 0.00752 2.82119 R17 2.62799 -0.00299 0.00000 0.00568 0.00620 2.63420 R18 2.12323 0.00024 0.00000 0.00277 0.00277 2.12599 R19 2.12923 0.00006 0.00000 -0.00217 -0.00217 2.12706 R20 2.87537 -0.00061 0.00000 -0.00071 -0.00162 2.87375 R21 2.12231 0.00035 0.00000 -0.00173 -0.00173 2.12057 R22 2.12977 0.00008 0.00000 0.00107 0.00107 2.13083 R23 2.65433 -0.00230 0.00000 -0.01483 -0.01457 2.63976 R24 2.07692 0.00013 0.00000 0.00056 0.00056 2.07749 R25 2.07718 0.00020 0.00000 0.00063 0.00063 2.07781 A1 2.02493 0.00003 0.00000 0.00290 0.00245 2.02737 A2 1.90363 0.00011 0.00000 -0.00053 0.00035 1.90398 A3 2.35458 -0.00014 0.00000 -0.00230 -0.00275 2.35183 A4 1.88312 -0.00115 0.00000 -0.00173 -0.00203 1.88109 A5 2.02696 0.00032 0.00000 -0.00011 0.00024 2.02721 A6 1.90232 -0.00046 0.00000 -0.00206 -0.00281 1.89951 A7 2.35384 0.00015 0.00000 0.00205 0.00239 2.35623 A8 2.09815 0.00004 0.00000 -0.00395 -0.00232 2.09582 A9 1.86468 0.00084 0.00000 0.00317 0.00080 1.86547 A10 1.74324 -0.00082 0.00000 0.06804 0.06665 1.80989 A11 2.20366 -0.00039 0.00000 -0.00268 -0.00212 2.20155 A12 1.57720 -0.00137 0.00000 -0.09547 -0.09505 1.48216 A13 1.85837 0.00126 0.00000 0.04796 0.04736 1.90572 A14 1.86946 0.00070 0.00000 0.00353 0.00516 1.87463 A15 2.08983 0.00053 0.00000 0.02954 0.02886 2.11870 A16 1.69740 0.00003 0.00000 0.06957 0.06937 1.76677 A17 2.21037 -0.00090 0.00000 -0.03577 -0.03677 2.17360 A18 1.89212 -0.00103 0.00000 -0.05174 -0.05252 1.83961 A19 1.57753 0.00039 0.00000 -0.00078 -0.00307 1.57446 A20 1.71430 -0.00021 0.00000 -0.01514 -0.01659 1.69771 A21 1.76109 -0.00180 0.00000 -0.07571 -0.07749 1.68361 A22 1.57669 0.00152 0.00000 0.06927 0.06984 1.64653 A23 2.02827 -0.00056 0.00000 -0.02725 -0.02888 1.99940 A24 2.09903 0.00040 0.00000 0.00654 0.00686 2.10589 A25 2.09110 0.00036 0.00000 0.02928 0.03039 2.12149 A26 1.71357 -0.00047 0.00000 -0.03807 -0.03858 1.67499 A27 1.74989 -0.00194 0.00000 -0.01159 -0.01195 1.73794 A28 1.58549 0.00181 0.00000 0.07212 0.07281 1.65830 A29 2.03194 -0.00054 0.00000 -0.00540 -0.00528 2.02666 A30 2.10054 -0.00028 0.00000 0.00659 0.00732 2.10785 A31 2.08697 0.00105 0.00000 -0.00994 -0.01120 2.07577 A32 1.92598 -0.00013 0.00000 -0.00542 -0.00480 1.92118 A33 1.86226 0.00090 0.00000 0.02328 0.02474 1.88700 A34 1.98972 -0.00101 0.00000 -0.01673 -0.02025 1.96946 A35 1.85717 -0.00025 0.00000 -0.00896 -0.00946 1.84772 A36 1.92158 0.00059 0.00000 -0.00074 0.00006 1.92164 A37 1.90136 -0.00005 0.00000 0.00999 0.01117 1.91253 A38 1.98651 0.00000 0.00000 -0.01012 -0.01422 1.97229 A39 1.93105 -0.00051 0.00000 0.00467 0.00641 1.93745 A40 1.86223 0.00018 0.00000 0.00622 0.00693 1.86916 A41 1.92358 0.00025 0.00000 0.01045 0.01134 1.93492 A42 1.89965 -0.00006 0.00000 -0.00786 -0.00627 1.89338 A43 1.85486 0.00016 0.00000 -0.00350 -0.00411 1.85075 A44 2.06816 0.00016 0.00000 -0.01113 -0.01205 2.05611 A45 2.10998 -0.00004 0.00000 -0.00157 -0.00156 2.10843 A46 2.09616 -0.00023 0.00000 0.00773 0.00798 2.10413 A47 2.06659 -0.00036 0.00000 -0.01242 -0.01449 2.05209 A48 2.11088 0.00019 0.00000 -0.00709 -0.00683 2.10405 A49 2.09550 0.00006 0.00000 0.01102 0.01106 2.10656 D1 3.07854 0.00074 0.00000 0.04785 0.04808 3.12662 D2 -0.05435 0.00061 0.00000 0.04146 0.04157 -0.01278 D3 -2.63010 -0.00115 0.00000 -0.02649 -0.02647 -2.65656 D4 0.04102 -0.00035 0.00000 -0.03348 -0.03367 0.00735 D5 1.97312 0.00095 0.00000 0.04610 0.04680 2.01992 D6 0.52254 -0.00131 0.00000 -0.03465 -0.03474 0.48780 D7 -3.08954 -0.00051 0.00000 -0.04163 -0.04194 -3.13148 D8 -1.15743 0.00079 0.00000 0.03795 0.03853 -1.11890 D9 -3.08418 -0.00041 0.00000 -0.02382 -0.02402 -3.10820 D10 0.04701 -0.00061 0.00000 -0.03361 -0.03376 0.01325 D11 -0.02131 0.00034 0.00000 0.01251 0.01260 -0.00871 D12 2.65816 0.00069 0.00000 -0.00407 -0.00444 2.65372 D13 -1.97361 0.00126 0.00000 0.04075 0.04078 -1.93282 D14 3.10710 0.00008 0.00000 0.00009 0.00021 3.10731 D15 -0.49660 0.00043 0.00000 -0.01650 -0.01684 -0.51344 D16 1.15481 0.00100 0.00000 0.02832 0.02839 1.18320 D17 -0.01165 0.00001 0.00000 0.01242 0.01247 0.00082 D18 -2.64975 -0.00092 0.00000 0.00681 0.00707 -2.64268 D19 1.80328 -0.00008 0.00000 0.07163 0.07097 1.87426 D20 2.62265 0.00106 0.00000 0.00461 0.00471 2.62735 D21 -0.01545 0.00013 0.00000 -0.00101 -0.00069 -0.01614 D22 -1.84561 0.00097 0.00000 0.06381 0.06321 -1.78239 D23 -1.86256 0.00009 0.00000 -0.08400 -0.08394 -1.94650 D24 1.78253 -0.00083 0.00000 -0.08961 -0.08933 1.69319 D25 -0.04763 0.00001 0.00000 -0.02479 -0.02543 -0.07306 D26 1.23460 -0.00078 0.00000 -0.02494 -0.02608 1.20852 D27 -0.84014 0.00043 0.00000 -0.00532 -0.00751 -0.84765 D28 -2.93949 -0.00080 0.00000 -0.00946 -0.01101 -2.95050 D29 -0.87364 -0.00045 0.00000 -0.00875 -0.00794 -0.88158 D30 -2.94838 0.00076 0.00000 0.01087 0.01062 -2.93776 D31 1.23545 -0.00047 0.00000 0.00673 0.00713 1.24257 D32 -3.11152 0.00019 0.00000 0.01898 0.02065 -3.09086 D33 1.09693 0.00140 0.00000 0.03860 0.03922 1.13615 D34 -1.00243 0.00017 0.00000 0.03446 0.03572 -0.96671 D35 -1.15700 0.00020 0.00000 0.04072 0.03964 -1.11736 D36 0.91709 -0.00094 0.00000 -0.01304 -0.01239 0.90470 D37 3.02009 -0.00045 0.00000 0.02361 0.02198 3.04207 D38 -3.09069 -0.00030 0.00000 0.02234 0.02238 -3.06831 D39 -1.01661 -0.00144 0.00000 -0.03143 -0.02964 -1.04625 D40 1.08639 -0.00095 0.00000 0.00522 0.00472 1.09111 D41 0.93846 0.00080 0.00000 0.07615 0.07570 1.01415 D42 3.01254 -0.00034 0.00000 0.02238 0.02367 3.03621 D43 -1.16765 0.00015 0.00000 0.05903 0.05803 -1.10961 D44 -1.01496 0.00109 0.00000 0.14237 0.14128 -0.87368 D45 -3.02563 0.00095 0.00000 0.14287 0.14127 -2.88436 D46 1.15792 0.00100 0.00000 0.12444 0.12276 1.28068 D47 0.81592 -0.00035 0.00000 0.07333 0.07421 0.89013 D48 -1.19475 -0.00048 0.00000 0.07382 0.07420 -1.12055 D49 2.98880 -0.00043 0.00000 0.05539 0.05569 3.04449 D50 -2.70332 0.00028 0.00000 0.09825 0.09924 -2.60408 D51 1.56919 0.00015 0.00000 0.09874 0.09924 1.66843 D52 -0.53044 0.00020 0.00000 0.08031 0.08072 -0.44972 D53 -1.21723 0.00112 0.00000 0.06493 0.06461 -1.15262 D54 1.77133 0.00028 0.00000 0.00283 0.00306 1.77438 D55 -2.95786 0.00041 0.00000 0.04075 0.04069 -2.91717 D56 0.03069 -0.00043 0.00000 -0.02135 -0.02086 0.00983 D57 0.57680 -0.00003 0.00000 0.02185 0.02142 0.59822 D58 -2.71783 -0.00088 0.00000 -0.04025 -0.04013 -2.75796 D59 -1.12303 -0.00127 0.00000 0.06157 0.06208 -1.06095 D60 1.05412 -0.00135 0.00000 0.07151 0.07136 1.12549 D61 3.06462 -0.00132 0.00000 0.07322 0.07370 3.13831 D62 -2.94798 0.00053 0.00000 0.11396 0.11466 -2.83331 D63 -0.77082 0.00045 0.00000 0.12390 0.12395 -0.64687 D64 1.23967 0.00048 0.00000 0.12561 0.12628 1.36596 D65 0.56796 -0.00003 0.00000 0.13707 0.13766 0.70562 D66 2.74512 -0.00011 0.00000 0.14701 0.14695 2.89206 D67 -1.52757 -0.00008 0.00000 0.14872 0.14928 -1.37829 D68 1.21501 -0.00103 0.00000 -0.00960 -0.00912 1.20589 D69 -1.78388 -0.00016 0.00000 0.02947 0.02941 -1.75447 D70 2.96020 -0.00052 0.00000 -0.01010 -0.00888 2.95132 D71 -0.03869 0.00034 0.00000 0.02896 0.02965 -0.00904 D72 -0.57062 0.00002 0.00000 -0.03692 -0.03595 -0.60657 D73 2.71367 0.00088 0.00000 0.00215 0.00258 2.71625 D74 -0.02835 0.00025 0.00000 -0.15090 -0.15020 -0.17855 D75 -2.20949 0.00073 0.00000 -0.15777 -0.15687 -2.36636 D76 2.04595 0.00043 0.00000 -0.15488 -0.15461 1.89135 D77 2.14688 -0.00022 0.00000 -0.17126 -0.17133 1.97555 D78 -0.03426 0.00026 0.00000 -0.17813 -0.17800 -0.21226 D79 -2.06200 -0.00003 0.00000 -0.17525 -0.17574 -2.23774 D80 -2.10592 -0.00022 0.00000 -0.17670 -0.17624 -2.28216 D81 1.99612 0.00026 0.00000 -0.18358 -0.18291 1.81322 D82 -0.03162 -0.00004 0.00000 -0.18069 -0.18065 -0.21227 D83 -0.01411 -0.00003 0.00000 -0.03713 -0.03695 -0.05106 D84 -3.00405 0.00079 0.00000 0.02602 0.02631 -2.97774 D85 2.98595 -0.00087 0.00000 -0.07665 -0.07618 2.90976 D86 -0.00400 -0.00005 0.00000 -0.01350 -0.01292 -0.01691 Item Value Threshold Converged? Maximum Force 0.006591 0.000450 NO RMS Force 0.000981 0.000300 NO Maximum Displacement 0.312078 0.001800 NO RMS Displacement 0.065484 0.001200 NO Predicted change in Energy=-2.256781D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.611889 -1.060466 -0.748328 2 8 0 -2.317754 0.105453 -0.391619 3 6 0 -1.574395 1.214199 -0.844652 4 8 0 -2.034070 2.313642 -0.581685 5 8 0 -2.116815 -2.119322 -0.411679 6 6 0 -0.370802 -0.674997 -1.476790 7 1 0 0.068744 -1.357048 -2.209716 8 6 0 -0.351212 0.722824 -1.534817 9 1 0 0.127953 1.304278 -2.328692 10 6 0 1.215223 1.343784 -0.123452 11 1 0 1.062082 2.432129 -0.214922 12 6 0 1.200884 -1.347443 -0.190961 13 1 0 1.023635 -2.423258 -0.346360 14 6 0 0.602980 0.733416 1.085111 15 1 0 -0.476746 1.038639 1.167085 16 1 0 1.113905 1.163163 1.991328 17 6 0 0.720492 -0.782631 1.104801 18 1 0 -0.249314 -1.254651 1.414501 19 1 0 1.473624 -1.072595 1.892309 20 6 0 2.214716 -0.684735 -0.880944 21 6 0 2.240739 0.710553 -0.819064 22 1 0 2.919151 1.288417 -1.463108 23 1 0 2.861691 -1.225074 -1.586667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408848 0.000000 3 C 2.277012 1.409659 0.000000 4 O 3.404499 2.234436 1.220340 0.000000 5 O 1.220433 2.233920 3.405003 4.436994 0.000000 6 C 1.489813 2.361636 2.327508 3.535483 2.503817 7 H 2.246808 3.337628 3.342846 4.532800 2.930984 8 C 2.321206 2.356976 1.487936 2.504231 3.529388 9 H 3.334160 3.342293 2.260194 2.957227 4.520504 10 C 3.763437 3.753306 2.884249 3.421770 4.814421 11 H 4.430900 4.107060 2.971687 3.120050 5.555160 12 C 2.881789 3.812084 3.832948 4.901136 3.413450 13 H 2.994122 4.190621 4.497682 5.642974 3.155799 14 C 3.388976 3.332530 2.948915 3.497050 4.216133 15 H 3.060000 2.586447 2.298422 2.666288 3.892948 16 H 4.458722 4.309696 3.907985 4.225370 5.194873 17 C 2.991869 3.501272 3.613060 4.474233 3.483786 18 H 2.563620 3.064376 3.599282 4.461259 2.751391 19 H 4.061219 4.580248 4.691567 5.467282 4.392636 20 C 3.847294 4.626783 4.238470 5.208839 4.586983 21 C 4.240785 4.618302 3.848319 4.571677 5.211759 22 H 5.153493 5.474730 4.536513 5.134432 6.170830 23 H 4.554429 5.479516 5.116590 6.123804 5.192860 6 7 8 9 10 6 C 0.000000 7 H 1.093423 0.000000 8 C 1.399162 2.226594 0.000000 9 H 2.211792 2.664642 1.094498 0.000000 10 C 2.902150 3.600195 2.198013 2.459024 0.000000 11 H 3.646876 4.395883 2.580940 2.571511 1.102867 12 C 2.139098 2.314564 2.915640 3.571092 2.692111 13 H 2.505742 2.349620 3.633244 4.315833 3.778491 14 C 3.081431 3.938444 2.788300 3.493650 1.485940 15 H 3.152436 4.176082 2.723192 3.557624 2.149735 16 H 4.196550 5.009252 3.843718 4.433350 2.124897 17 C 2.804839 3.426478 3.222193 4.061424 2.504996 18 H 2.951326 3.639587 3.552361 4.549939 3.355895 19 H 3.861453 4.345251 4.277704 5.027644 3.157364 20 C 2.653306 2.612056 2.998793 3.225946 2.384883 21 C 3.028613 3.305518 2.688989 2.663710 1.391596 22 H 3.831314 3.959890 3.319686 2.922374 2.168205 23 H 3.280802 2.864639 3.757624 3.797571 3.383916 11 12 13 14 15 11 H 0.000000 12 C 3.782196 0.000000 13 H 4.857318 1.101337 0.000000 14 C 2.187804 2.513131 3.491511 0.000000 15 H 2.493943 3.217471 4.065266 1.125028 0.000000 16 H 2.545683 3.327626 4.281980 1.125592 1.795843 17 C 3.491853 1.492912 2.211203 1.520722 2.180432 18 H 4.238765 2.165454 2.467118 2.187993 2.317783 19 H 4.110095 2.118948 2.653001 2.161312 2.964322 20 C 3.389246 1.393956 2.174148 2.911052 3.795841 21 C 2.172106 2.389803 3.394932 2.511705 3.381886 22 H 2.512917 3.393900 4.314700 3.487993 4.302606 23 H 4.300629 2.172843 2.520408 4.009472 4.883924 16 17 18 19 20 16 H 0.000000 17 C 2.174125 0.000000 18 H 2.834946 1.122159 0.000000 19 H 2.266676 1.127588 1.797209 0.000000 20 C 3.588379 2.487061 3.415453 2.896651 0.000000 21 C 3.061522 2.870889 3.879588 3.334610 1.396901 22 H 3.899709 3.964530 4.978654 4.350029 2.174505 23 H 4.643327 3.467634 4.322758 3.748767 1.099358 21 22 23 21 C 0.000000 22 H 1.099529 0.000000 23 H 2.172890 2.517182 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 1.402264 1.165952 -0.243799 2 8 0 2.134476 0.059813 0.230726 3 6 0 1.501017 -1.108911 -0.238267 4 8 0 1.993861 -2.167289 0.116936 5 8 0 1.812722 2.265921 0.089441 6 6 0 0.260303 0.677641 -1.066613 7 1 0 -0.144135 1.301848 -1.868092 8 6 0 0.324307 -0.720047 -1.061730 9 1 0 -0.043239 -1.360883 -1.869298 10 6 0 -1.333398 -1.375845 0.224040 11 1 0 -1.111767 -2.455888 0.197554 12 6 0 -1.462642 1.306453 0.034202 13 1 0 -1.331516 2.383751 -0.153354 14 6 0 -0.875040 -0.681374 1.455151 15 1 0 0.207143 -0.917847 1.651740 16 1 0 -1.445900 -1.103790 2.328444 17 6 0 -1.078205 0.824470 1.393867 18 1 0 -0.170449 1.365869 1.770837 19 1 0 -1.918479 1.100565 2.093271 20 6 0 -2.366998 0.556792 -0.716307 21 6 0 -2.321046 -0.833887 -0.592889 22 1 0 -2.901198 -1.476986 -1.270246 23 1 0 -2.972298 1.028348 -1.503603 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2350554 0.8630309 0.6630170 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 469.8259815785 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999825 0.009272 -0.005672 -0.015240 Ang= 2.15 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) = -0.481738342953E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-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 0.000281164 -0.002347980 0.003171366 2 8 0.000051237 -0.000291248 0.000141348 3 6 0.001436040 0.001632144 0.000610521 4 8 -0.000555832 -0.000190347 -0.001292140 5 8 -0.000057274 0.000361561 -0.000548592 6 6 -0.001752602 -0.009661629 -0.004101842 7 1 -0.002380420 -0.000010942 -0.002979344 8 6 0.003750303 0.008252921 -0.005081279 9 1 -0.000503566 0.001973480 0.002712810 10 6 -0.001454762 0.007286861 0.000422319 11 1 0.001058964 0.000414863 -0.001245729 12 6 -0.000602460 -0.001256121 0.006434766 13 1 0.001198504 -0.000997448 0.001036177 14 6 -0.000321658 -0.002189484 0.001586392 15 1 0.000845923 0.000011741 0.001892961 16 1 0.000719282 -0.000626597 -0.000112080 17 6 0.003040065 -0.001504070 0.001321028 18 1 -0.001077519 0.000792382 -0.002041592 19 1 -0.000206418 -0.000789211 -0.000271054 20 6 -0.000025674 -0.001672329 -0.000624999 21 6 -0.005095580 0.001094322 -0.002427619 22 1 0.000930193 -0.000329370 0.000800678 23 1 0.000722088 0.000046501 0.000595903 ------------------------------------------------------------------- Cartesian Forces: Max 0.009661629 RMS 0.002545252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010061973 RMS 0.001385741 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 --- -0.04552 0.00020 0.00258 0.00637 0.00753 Eigenvalues --- 0.01009 0.01231 0.01374 0.01650 0.01720 Eigenvalues --- 0.01861 0.01958 0.02546 0.02689 0.02863 Eigenvalues --- 0.03151 0.03185 0.03431 0.03585 0.03619 Eigenvalues --- 0.03669 0.03744 0.03781 0.04213 0.05221 Eigenvalues --- 0.06146 0.06675 0.06936 0.07169 0.07863 Eigenvalues --- 0.08127 0.09654 0.09759 0.10523 0.10585 Eigenvalues --- 0.12091 0.14436 0.15681 0.16012 0.19331 Eigenvalues --- 0.26517 0.27370 0.28578 0.29019 0.29071 Eigenvalues --- 0.31960 0.32139 0.32229 0.32443 0.32736 Eigenvalues --- 0.32886 0.33601 0.36204 0.36623 0.36910 Eigenvalues --- 0.38017 0.38613 0.40680 0.42623 0.56827 Eigenvalues --- 0.70027 1.18714 1.19390 Eigenvectors required to have negative eigenvalues: R11 R9 D20 D18 D6 1 0.54829 0.53858 0.16229 -0.14296 -0.14154 R8 D3 D15 D72 D12 1 -0.13610 -0.13431 0.13211 0.12895 0.12721 RFO step: Lambda0=4.704166191D-05 Lambda=-3.49860618D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03193814 RMS(Int)= 0.00069114 Iteration 2 RMS(Cart)= 0.00088207 RMS(Int)= 0.00031879 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00031879 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66234 0.00122 0.00000 0.00211 0.00219 2.66453 R2 2.30628 -0.00044 0.00000 0.00024 0.00024 2.30652 R3 2.81534 0.00059 0.00000 -0.00501 -0.00475 2.81059 R4 2.66387 0.00205 0.00000 0.00017 -0.00004 2.66383 R5 2.30611 -0.00024 0.00000 0.00079 0.00079 2.30690 R6 2.81179 -0.00072 0.00000 -0.00041 -0.00063 2.81116 R7 2.06627 0.00105 0.00000 -0.00069 -0.00069 2.06558 R8 2.64403 0.01006 0.00000 0.02834 0.02869 2.67272 R9 4.04231 0.00450 0.00000 0.04803 0.04838 4.09069 R10 2.06830 -0.00114 0.00000 -0.00438 -0.00438 2.06393 R11 4.15364 0.00008 0.00000 -0.05732 -0.05751 4.09614 R12 2.08412 0.00037 0.00000 -0.00080 -0.00080 2.08332 R13 2.80802 0.00433 0.00000 0.01072 0.01066 2.81868 R14 2.62974 -0.00050 0.00000 0.00908 0.00894 2.63867 R15 2.08123 0.00064 0.00000 0.00123 0.00123 2.08245 R16 2.82119 -0.00148 0.00000 -0.00596 -0.00613 2.81506 R17 2.63420 0.00075 0.00000 0.00169 0.00183 2.63602 R18 2.12599 -0.00067 0.00000 -0.00139 -0.00139 2.12460 R19 2.12706 0.00000 0.00000 -0.00016 -0.00016 2.12690 R20 2.87375 0.00181 0.00000 0.00290 0.00262 2.87637 R21 2.12057 0.00003 0.00000 0.00137 0.00137 2.12194 R22 2.13083 -0.00012 0.00000 -0.00120 -0.00120 2.12964 R23 2.63976 0.00323 0.00000 -0.00027 -0.00026 2.63950 R24 2.07749 0.00002 0.00000 -0.00017 -0.00017 2.07732 R25 2.07781 -0.00007 0.00000 0.00022 0.00022 2.07803 A1 2.02737 0.00055 0.00000 -0.00158 -0.00172 2.02565 A2 1.90398 -0.00108 0.00000 -0.00155 -0.00127 1.90271 A3 2.35183 0.00054 0.00000 0.00313 0.00299 2.35482 A4 1.88109 0.00236 0.00000 0.00333 0.00310 1.88419 A5 2.02721 0.00002 0.00000 -0.00087 -0.00069 2.02652 A6 1.89951 0.00008 0.00000 0.00593 0.00547 1.90498 A7 2.35623 -0.00010 0.00000 -0.00475 -0.00457 2.35165 A8 2.09582 -0.00011 0.00000 -0.00459 -0.00335 2.09247 A9 1.86547 -0.00002 0.00000 0.00355 0.00254 1.86801 A10 1.80989 -0.00052 0.00000 -0.06010 -0.06041 1.74948 A11 2.20155 0.00008 0.00000 -0.00468 -0.00507 2.19648 A12 1.48216 0.00217 0.00000 0.07750 0.07758 1.55974 A13 1.90572 -0.00174 0.00000 -0.01614 -0.01641 1.88931 A14 1.87463 -0.00135 0.00000 -0.01087 -0.01062 1.86401 A15 2.11870 -0.00048 0.00000 -0.01443 -0.01424 2.10445 A16 1.76677 -0.00018 0.00000 -0.02460 -0.02470 1.74207 A17 2.17360 0.00182 0.00000 0.01944 0.01898 2.19258 A18 1.83961 0.00070 0.00000 0.02072 0.02049 1.86010 A19 1.57446 -0.00041 0.00000 0.01300 0.01249 1.58695 A20 1.69771 -0.00009 0.00000 0.01130 0.01058 1.70829 A21 1.68361 0.00270 0.00000 0.04923 0.04872 1.73233 A22 1.64653 -0.00233 0.00000 -0.03249 -0.03212 1.61441 A23 1.99940 0.00183 0.00000 0.02357 0.02264 2.02204 A24 2.10589 0.00070 0.00000 -0.00531 -0.00522 2.10067 A25 2.12149 -0.00259 0.00000 -0.02757 -0.02712 2.09437 A26 1.67499 0.00030 0.00000 0.01972 0.01953 1.69452 A27 1.73794 0.00274 0.00000 0.02055 0.02033 1.75828 A28 1.65830 -0.00225 0.00000 -0.03631 -0.03603 1.62227 A29 2.02666 -0.00003 0.00000 0.00167 0.00143 2.02809 A30 2.10785 0.00069 0.00000 -0.00047 -0.00030 2.10756 A31 2.07577 -0.00093 0.00000 -0.00230 -0.00227 2.07350 A32 1.92118 0.00035 0.00000 -0.00039 -0.00026 1.92092 A33 1.88700 0.00008 0.00000 -0.00479 -0.00458 1.88243 A34 1.96946 0.00059 0.00000 0.01243 0.01189 1.98135 A35 1.84772 -0.00015 0.00000 0.00126 0.00116 1.84887 A36 1.92164 -0.00053 0.00000 -0.00511 -0.00503 1.91661 A37 1.91253 -0.00039 0.00000 -0.00413 -0.00390 1.90863 A38 1.97229 0.00122 0.00000 0.00716 0.00644 1.97873 A39 1.93745 -0.00049 0.00000 -0.00745 -0.00718 1.93028 A40 1.86916 -0.00104 0.00000 -0.00663 -0.00650 1.86267 A41 1.93492 -0.00071 0.00000 -0.00875 -0.00860 1.92632 A42 1.89338 0.00029 0.00000 0.00546 0.00577 1.89915 A43 1.85075 0.00072 0.00000 0.01098 0.01087 1.86163 A44 2.05611 0.00032 0.00000 0.00278 0.00268 2.05879 A45 2.10843 0.00012 0.00000 0.00223 0.00222 2.11065 A46 2.10413 -0.00034 0.00000 -0.00254 -0.00251 2.10162 A47 2.05209 0.00146 0.00000 0.01368 0.01307 2.06517 A48 2.10405 -0.00020 0.00000 -0.00016 -0.00023 2.10382 A49 2.10656 -0.00092 0.00000 -0.00558 -0.00569 2.10086 D1 3.12662 -0.00015 0.00000 0.01370 0.01391 3.14053 D2 -0.01278 -0.00057 0.00000 0.01169 0.01171 -0.00107 D3 -2.65656 0.00098 0.00000 0.02972 0.03007 -2.62649 D4 0.00735 0.00093 0.00000 0.01818 0.01817 0.02552 D5 2.01992 -0.00126 0.00000 -0.02559 -0.02500 1.99492 D6 0.48780 0.00046 0.00000 0.02719 0.02729 0.51509 D7 -3.13148 0.00041 0.00000 0.01566 0.01539 -3.11609 D8 -1.11890 -0.00178 0.00000 -0.02812 -0.02778 -1.14669 D9 -3.10820 -0.00003 0.00000 -0.04840 -0.04876 3.12622 D10 0.01325 0.00001 0.00000 -0.03575 -0.03610 -0.02285 D11 -0.00871 0.00061 0.00000 0.04764 0.04756 0.03885 D12 2.65372 0.00110 0.00000 0.04257 0.04264 2.69636 D13 -1.93282 0.00035 0.00000 0.03847 0.03833 -1.89449 D14 3.10731 0.00067 0.00000 0.06381 0.06368 -3.11219 D15 -0.51344 0.00116 0.00000 0.05874 0.05876 -0.45468 D16 1.18320 0.00042 0.00000 0.05464 0.05445 1.23765 D17 0.00082 -0.00091 0.00000 -0.03897 -0.03889 -0.03808 D18 -2.64268 -0.00059 0.00000 -0.02159 -0.02152 -2.66420 D19 1.87426 -0.00135 0.00000 -0.06206 -0.06230 1.81196 D20 2.62735 -0.00103 0.00000 -0.05115 -0.05090 2.57646 D21 -0.01614 -0.00071 0.00000 -0.03377 -0.03353 -0.04967 D22 -1.78239 -0.00147 0.00000 -0.07424 -0.07430 -1.85669 D23 -1.94650 0.00051 0.00000 0.03625 0.03636 -1.91013 D24 1.69319 0.00083 0.00000 0.05362 0.05373 1.74692 D25 -0.07306 0.00007 0.00000 0.01316 0.01296 -0.06010 D26 1.20852 0.00034 0.00000 0.01580 0.01512 1.22365 D27 -0.84765 -0.00027 0.00000 0.00496 0.00389 -0.84376 D28 -2.95050 0.00070 0.00000 0.01220 0.01141 -2.93910 D29 -0.88158 -0.00002 0.00000 0.00492 0.00572 -0.87587 D30 -2.93776 -0.00063 0.00000 -0.00592 -0.00552 -2.94328 D31 1.24257 0.00033 0.00000 0.00132 0.00200 1.24457 D32 -3.09086 -0.00066 0.00000 -0.01617 -0.01573 -3.10659 D33 1.13615 -0.00127 0.00000 -0.02701 -0.02696 1.10918 D34 -0.96671 -0.00030 0.00000 -0.01977 -0.01945 -0.98616 D35 -1.11736 -0.00099 0.00000 -0.03137 -0.03167 -1.14902 D36 0.90470 0.00141 0.00000 0.00460 0.00476 0.90947 D37 3.04207 -0.00122 0.00000 -0.02146 -0.02176 3.02030 D38 -3.06831 0.00032 0.00000 -0.01702 -0.01712 -3.08543 D39 -1.04625 0.00272 0.00000 0.01895 0.01931 -1.02694 D40 1.09111 0.00009 0.00000 -0.00710 -0.00722 1.08389 D41 1.01415 -0.00160 0.00000 -0.04630 -0.04658 0.96757 D42 3.03621 0.00079 0.00000 -0.01033 -0.01015 3.02606 D43 -1.10961 -0.00184 0.00000 -0.03638 -0.03668 -1.14629 D44 -0.87368 -0.00145 0.00000 -0.05193 -0.05252 -0.92620 D45 -2.88436 -0.00151 0.00000 -0.05054 -0.05121 -2.93557 D46 1.28068 -0.00144 0.00000 -0.04998 -0.05070 1.22997 D47 0.89013 0.00014 0.00000 -0.01046 -0.01009 0.88005 D48 -1.12055 0.00008 0.00000 -0.00907 -0.00878 -1.12933 D49 3.04449 0.00014 0.00000 -0.00851 -0.00827 3.03622 D50 -2.60408 0.00016 0.00000 -0.03880 -0.03852 -2.64259 D51 1.66843 0.00010 0.00000 -0.03741 -0.03721 1.63122 D52 -0.44972 0.00016 0.00000 -0.03685 -0.03670 -0.48642 D53 -1.15262 -0.00232 0.00000 -0.03696 -0.03711 -1.18973 D54 1.77438 -0.00070 0.00000 0.00342 0.00336 1.77774 D55 -2.91717 -0.00090 0.00000 -0.02913 -0.02897 -2.94614 D56 0.00983 0.00072 0.00000 0.01124 0.01149 0.02132 D57 0.59822 -0.00109 0.00000 -0.00438 -0.00448 0.59375 D58 -2.75796 0.00053 0.00000 0.03600 0.03599 -2.72197 D59 -1.06095 0.00091 0.00000 -0.00608 -0.00603 -1.06699 D60 1.12549 0.00052 0.00000 -0.01811 -0.01821 1.10728 D61 3.13831 0.00053 0.00000 -0.01270 -0.01268 3.12564 D62 -2.83331 -0.00089 0.00000 -0.04014 -0.03999 -2.87330 D63 -0.64687 -0.00128 0.00000 -0.05217 -0.05216 -0.69903 D64 1.36596 -0.00127 0.00000 -0.04676 -0.04663 1.31933 D65 0.70562 -0.00036 0.00000 -0.03719 -0.03700 0.66862 D66 2.89206 -0.00076 0.00000 -0.04922 -0.04917 2.84289 D67 -1.37829 -0.00075 0.00000 -0.04381 -0.04364 -1.42193 D68 1.20589 0.00109 0.00000 -0.00453 -0.00432 1.20157 D69 -1.75447 0.00051 0.00000 -0.01957 -0.01949 -1.77396 D70 2.95132 0.00018 0.00000 -0.00388 -0.00361 2.94771 D71 -0.00904 -0.00040 0.00000 -0.01891 -0.01878 -0.02781 D72 -0.60657 -0.00057 0.00000 -0.00649 -0.00637 -0.61294 D73 2.71625 -0.00115 0.00000 -0.02153 -0.02153 2.69472 D74 -0.17855 0.00049 0.00000 0.05620 0.05629 -0.12226 D75 -2.36636 0.00076 0.00000 0.06753 0.06769 -2.29867 D76 1.89135 0.00012 0.00000 0.05596 0.05602 1.94736 D77 1.97555 0.00098 0.00000 0.06078 0.06071 2.03626 D78 -0.21226 0.00125 0.00000 0.07210 0.07211 -0.14015 D79 -2.23774 0.00062 0.00000 0.06053 0.06044 -2.17730 D80 -2.28216 0.00027 0.00000 0.05696 0.05699 -2.22517 D81 1.81322 0.00055 0.00000 0.06828 0.06839 1.88161 D82 -0.21227 -0.00009 0.00000 0.05671 0.05672 -0.15554 D83 -0.05106 0.00054 0.00000 0.02114 0.02114 -0.02992 D84 -2.97774 -0.00117 0.00000 -0.02000 -0.01996 -2.99770 D85 2.90976 0.00117 0.00000 0.03665 0.03673 2.94649 D86 -0.01691 -0.00055 0.00000 -0.00449 -0.00437 -0.02128 Item Value Threshold Converged? Maximum Force 0.010062 0.000450 NO RMS Force 0.001386 0.000300 NO Maximum Displacement 0.154103 0.001800 NO RMS Displacement 0.031927 0.001200 NO Predicted change in Energy=-1.973638D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.572779 -1.068987 -0.751737 2 8 0 -2.267305 0.095507 -0.364810 3 6 0 -1.553116 1.209268 -0.851183 4 8 0 -2.037274 2.304120 -0.612138 5 8 0 -2.067019 -2.129022 -0.402708 6 6 0 -0.361519 -0.677767 -1.521057 7 1 0 0.033685 -1.345132 -2.291264 8 6 0 -0.330836 0.735843 -1.554649 9 1 0 0.131456 1.343767 -2.335404 10 6 0 1.179509 1.355651 -0.128780 11 1 0 1.040856 2.445035 -0.225747 12 6 0 1.187986 -1.357562 -0.170931 13 1 0 1.027222 -2.438509 -0.312648 14 6 0 0.614309 0.735218 1.104274 15 1 0 -0.455211 1.053819 1.240842 16 1 0 1.175371 1.149807 1.987504 17 6 0 0.705646 -0.784097 1.116545 18 1 0 -0.283016 -1.232789 1.403058 19 1 0 1.444216 -1.097394 1.907991 20 6 0 2.191804 -0.687923 -0.870748 21 6 0 2.197002 0.708310 -0.832617 22 1 0 2.882926 1.279479 -1.474874 23 1 0 2.858913 -1.228368 -1.557244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410009 0.000000 3 C 2.280509 1.409640 0.000000 4 O 3.407799 2.234291 1.220759 0.000000 5 O 1.220560 2.233849 3.407257 4.438186 0.000000 6 C 1.487299 2.359424 2.330137 3.539201 2.503113 7 H 2.242126 3.328847 3.334176 4.519444 2.931566 8 C 2.333346 2.361283 1.487604 2.501949 3.542421 9 H 3.351686 3.345960 2.249175 2.931777 4.541901 10 C 3.720489 3.677527 2.830289 3.388352 4.770527 11 H 4.410908 4.059993 2.940575 3.105485 5.532829 12 C 2.835919 3.753403 3.816411 4.899477 3.353197 13 H 2.971262 4.156666 4.500494 5.654500 3.110984 14 C 3.388700 3.297141 2.957409 3.526814 4.202902 15 H 3.118595 2.603875 2.367726 2.738560 3.928060 16 H 4.469767 4.300807 3.937806 4.290881 5.193932 17 C 2.960213 3.436066 3.598258 4.477615 3.435786 18 H 2.516637 2.971048 3.557864 4.432624 2.691968 19 H 4.022091 4.512651 4.681637 5.481069 4.328089 20 C 3.785692 4.555589 4.198112 5.186936 4.520332 21 C 4.168522 4.530387 3.783476 4.530377 5.139761 22 H 5.088372 5.399899 4.480222 5.099271 6.104864 23 H 4.507121 5.427030 5.089852 6.111002 5.138962 6 7 8 9 10 6 C 0.000000 7 H 1.093060 0.000000 8 C 1.414342 2.237394 0.000000 9 H 2.234454 2.691038 1.092183 0.000000 10 C 2.906543 3.644651 2.167582 2.442897 0.000000 11 H 3.660106 4.432394 2.562979 2.547636 1.102446 12 C 2.164700 2.414203 2.933230 3.619167 2.713553 13 H 2.547365 2.469314 3.669251 4.381729 3.801664 14 C 3.137058 4.024259 2.821910 3.526310 1.491579 15 H 3.261174 4.297645 2.816265 3.635626 2.153898 16 H 4.244062 5.082915 3.871289 4.451394 2.126275 17 C 2.847296 3.518445 3.243423 4.095540 2.520695 18 H 2.977358 3.709573 3.553285 4.559224 3.344477 19 H 3.898094 4.436746 4.301331 5.068432 3.199364 20 C 2.634856 2.665946 2.976331 3.243149 2.398219 21 C 2.990182 3.320273 2.629079 2.632233 1.396326 22 H 3.789375 3.958945 3.260394 2.883614 2.172418 23 H 3.267362 2.921358 3.746015 3.828894 3.396772 11 12 13 14 15 11 H 0.000000 12 C 3.805837 0.000000 13 H 4.884337 1.101988 0.000000 14 C 2.207798 2.516939 3.500102 0.000000 15 H 2.514872 3.241598 4.099670 1.124291 0.000000 16 H 2.567916 3.308459 4.264817 1.125508 1.795972 17 C 3.513034 1.489668 2.209770 1.522108 2.177378 18 H 4.234623 2.157976 2.472678 2.183464 2.298813 19 H 4.155038 2.110749 2.627492 2.166373 2.946290 20 C 3.399432 1.394923 2.175380 2.900782 3.807777 21 C 2.172828 2.392439 3.397237 2.501437 3.384204 22 H 2.512382 3.395154 4.314840 3.477764 4.309198 23 H 4.309537 2.174983 2.523599 3.997198 4.901130 16 17 18 19 20 16 H 0.000000 17 C 2.172371 0.000000 18 H 2.853985 1.122883 0.000000 19 H 2.264622 1.126955 1.804611 0.000000 20 C 3.546829 2.483395 3.404675 2.906535 0.000000 21 C 3.031787 2.872395 3.862200 3.367222 1.396763 22 H 3.862722 3.964132 4.961569 4.377578 2.171011 23 H 4.588602 3.461659 4.316842 3.745181 1.099268 21 22 23 21 C 0.000000 22 H 1.099646 0.000000 23 H 2.171159 2.509314 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 1.354171 1.186072 -0.253220 2 8 0 2.084056 0.097530 0.266847 3 6 0 1.502715 -1.089398 -0.223389 4 8 0 2.034293 -2.131692 0.124895 5 8 0 1.735156 2.296192 0.081820 6 6 0 0.258753 0.667474 -1.115296 7 1 0 -0.100160 1.264102 -1.957908 8 6 0 0.329683 -0.744385 -1.070694 9 1 0 -0.006382 -1.423420 -1.857354 10 6 0 -1.273117 -1.403248 0.231359 11 1 0 -1.050082 -2.482709 0.211232 12 6 0 -1.465102 1.296237 0.033141 13 1 0 -1.365833 2.377735 -0.153634 14 6 0 -0.882465 -0.681454 1.476837 15 1 0 0.186746 -0.912025 1.736941 16 1 0 -1.501574 -1.092130 2.322306 17 6 0 -1.079591 0.825499 1.392883 18 1 0 -0.159222 1.360567 1.749941 19 1 0 -1.915779 1.121909 2.087834 20 6 0 -2.342571 0.519322 -0.723338 21 6 0 -2.254956 -0.869740 -0.605951 22 1 0 -2.829751 -1.521955 -1.279334 23 1 0 -2.971126 0.973413 -1.502510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213549 0.8784540 0.6739686 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 470.3902471692 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.004120 0.002444 -0.008726 Ang= 1.14 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) = -0.499513647673E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-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 -0.000640194 0.000842844 0.000159787 2 8 -0.000041743 -0.000053049 -0.000112693 3 6 0.000789024 0.000800714 0.001407752 4 8 -0.000137827 -0.000413747 -0.000341060 5 8 -0.000090279 -0.000017685 -0.000090693 6 6 0.001903122 0.000071653 0.000747641 7 1 0.000590181 0.000350723 0.000051023 8 6 0.000324749 -0.002824701 0.000682291 9 1 -0.000051318 0.000337143 0.000061866 10 6 -0.001629504 -0.001761582 -0.000547164 11 1 -0.000076311 -0.000220937 0.000041833 12 6 -0.002783687 0.000378586 -0.001028061 13 1 0.000362672 -0.000028796 0.000312162 14 6 -0.000332083 0.000600411 -0.000651226 15 1 0.000042986 0.000309014 0.000489000 16 1 0.000698310 -0.000307024 -0.000294241 17 6 0.001063287 0.000325622 0.000395271 18 1 -0.000485366 0.000411255 -0.000808020 19 1 -0.000718928 -0.000436635 0.000490251 20 6 0.001069383 0.002761777 -0.000839702 21 6 -0.000023468 -0.001003244 -0.000277956 22 1 0.000024345 -0.000059545 0.000025356 23 1 0.000142649 -0.000062798 0.000126584 ------------------------------------------------------------------- Cartesian Forces: Max 0.002824701 RMS 0.000844920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002145530 RMS 0.000396716 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 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04831 0.00053 0.00261 0.00588 0.00917 Eigenvalues --- 0.00994 0.01222 0.01370 0.01635 0.01723 Eigenvalues --- 0.01899 0.02009 0.02565 0.02786 0.02869 Eigenvalues --- 0.03183 0.03195 0.03498 0.03601 0.03626 Eigenvalues --- 0.03712 0.03752 0.03794 0.04275 0.05231 Eigenvalues --- 0.06144 0.06669 0.06940 0.07170 0.07956 Eigenvalues --- 0.08131 0.09735 0.09861 0.10533 0.10711 Eigenvalues --- 0.12141 0.14460 0.15709 0.16111 0.19485 Eigenvalues --- 0.26566 0.27436 0.28649 0.29017 0.29077 Eigenvalues --- 0.31965 0.32140 0.32231 0.32470 0.32734 Eigenvalues --- 0.32909 0.33612 0.36227 0.36643 0.36914 Eigenvalues --- 0.38031 0.38644 0.40680 0.42672 0.56829 Eigenvalues --- 0.70112 1.18715 1.19391 Eigenvectors required to have negative eigenvalues: R11 R9 D20 D6 D3 1 -0.55538 -0.53173 -0.17183 0.14181 0.13500 R8 D72 D18 D22 R14 1 0.13140 -0.13067 0.13024 -0.12683 0.12627 RFO step: Lambda0=8.959303700D-05 Lambda=-1.32378505D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06902468 RMS(Int)= 0.00281299 Iteration 2 RMS(Cart)= 0.00341337 RMS(Int)= 0.00053270 Iteration 3 RMS(Cart)= 0.00000569 RMS(Int)= 0.00053268 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66453 -0.00031 0.00000 -0.00215 -0.00212 2.66241 R2 2.30652 0.00003 0.00000 0.00020 0.00020 2.30672 R3 2.81059 0.00057 0.00000 0.00770 0.00751 2.81810 R4 2.66383 -0.00033 0.00000 -0.00020 0.00000 2.66383 R5 2.30690 -0.00038 0.00000 -0.00100 -0.00100 2.30590 R6 2.81116 0.00014 0.00000 0.00290 0.00300 2.81416 R7 2.06558 -0.00004 0.00000 0.00014 0.00014 2.06572 R8 2.67272 -0.00179 0.00000 -0.02506 -0.02542 2.64730 R9 4.09069 -0.00215 0.00000 0.00286 0.00268 4.09337 R10 2.06393 0.00012 0.00000 0.00191 0.00191 2.06584 R11 4.09614 -0.00166 0.00000 0.02342 0.02347 4.11961 R12 2.08332 -0.00021 0.00000 -0.00043 -0.00043 2.08289 R13 2.81868 -0.00099 0.00000 -0.00768 -0.00748 2.81119 R14 2.63867 -0.00011 0.00000 -0.00518 -0.00495 2.63372 R15 2.08245 -0.00006 0.00000 0.00083 0.00083 2.08329 R16 2.81506 0.00003 0.00000 0.00311 0.00285 2.81791 R17 2.63602 0.00145 0.00000 -0.00017 -0.00011 2.63591 R18 2.12460 0.00011 0.00000 -0.00146 -0.00146 2.12314 R19 2.12690 0.00000 0.00000 0.00237 0.00237 2.12927 R20 2.87637 -0.00052 0.00000 0.00005 -0.00003 2.87634 R21 2.12194 0.00006 0.00000 0.00163 0.00163 2.12357 R22 2.12964 -0.00001 0.00000 -0.00205 -0.00205 2.12759 R23 2.63950 -0.00191 0.00000 0.00059 0.00090 2.64040 R24 2.07732 0.00004 0.00000 -0.00019 -0.00019 2.07712 R25 2.07803 -0.00003 0.00000 -0.00114 -0.00114 2.07689 A1 2.02565 -0.00013 0.00000 0.00158 0.00186 2.02752 A2 1.90271 0.00022 0.00000 0.00300 0.00243 1.90514 A3 2.35482 -0.00009 0.00000 -0.00458 -0.00430 2.35052 A4 1.88419 -0.00036 0.00000 -0.00383 -0.00412 1.88007 A5 2.02652 -0.00012 0.00000 0.00108 0.00100 2.02752 A6 1.90498 -0.00004 0.00000 -0.00377 -0.00406 1.90092 A7 2.35165 0.00017 0.00000 0.00294 0.00285 2.35451 A8 2.09247 0.00038 0.00000 0.00896 0.00899 2.10146 A9 1.86801 -0.00027 0.00000 -0.00337 -0.00385 1.86416 A10 1.74948 0.00006 0.00000 0.00978 0.01031 1.75979 A11 2.19648 -0.00016 0.00000 -0.00080 -0.00033 2.19615 A12 1.55974 0.00004 0.00000 0.00466 0.00477 1.56451 A13 1.88931 0.00004 0.00000 -0.02198 -0.02285 1.86646 A14 1.86401 0.00046 0.00000 0.00981 0.00953 1.87353 A15 2.10445 -0.00024 0.00000 -0.01594 -0.01652 2.08794 A16 1.74207 -0.00050 0.00000 -0.00990 -0.00977 1.73230 A17 2.19258 -0.00006 0.00000 0.01767 0.01823 2.21081 A18 1.86010 0.00023 0.00000 0.02439 0.02364 1.88374 A19 1.58695 -0.00011 0.00000 -0.03610 -0.03597 1.55097 A20 1.70829 0.00018 0.00000 -0.00027 -0.00017 1.70812 A21 1.73233 -0.00018 0.00000 0.00705 0.00673 1.73906 A22 1.61441 0.00005 0.00000 -0.00195 -0.00176 1.61265 A23 2.02204 -0.00032 0.00000 -0.00335 -0.00278 2.01926 A24 2.10067 -0.00033 0.00000 -0.00237 -0.00210 2.09857 A25 2.09437 0.00064 0.00000 0.00394 0.00308 2.09745 A26 1.69452 0.00007 0.00000 0.00655 0.00669 1.70121 A27 1.75828 -0.00014 0.00000 -0.02348 -0.02424 1.73403 A28 1.62227 0.00011 0.00000 0.00733 0.00780 1.63007 A29 2.02809 -0.00008 0.00000 -0.00710 -0.00642 2.02167 A30 2.10756 0.00006 0.00000 -0.01289 -0.01272 2.09483 A31 2.07350 0.00001 0.00000 0.02362 0.02285 2.09636 A32 1.92092 0.00000 0.00000 0.00715 0.00822 1.92914 A33 1.88243 0.00003 0.00000 -0.01360 -0.01307 1.86936 A34 1.98135 -0.00015 0.00000 -0.00027 -0.00312 1.97823 A35 1.84887 0.00005 0.00000 0.00768 0.00733 1.85620 A36 1.91661 0.00013 0.00000 0.00789 0.00856 1.92517 A37 1.90863 -0.00005 0.00000 -0.00885 -0.00799 1.90063 A38 1.97873 -0.00023 0.00000 0.00326 -0.00006 1.97868 A39 1.93028 -0.00003 0.00000 -0.00412 -0.00331 1.92697 A40 1.86267 0.00023 0.00000 0.01108 0.01213 1.87479 A41 1.92632 -0.00006 0.00000 -0.01047 -0.00939 1.91692 A42 1.89915 0.00015 0.00000 0.01046 0.01121 1.91036 A43 1.86163 -0.00003 0.00000 -0.00993 -0.01037 1.85126 A44 2.05879 -0.00029 0.00000 0.00114 0.00021 2.05900 A45 2.11065 0.00010 0.00000 -0.00440 -0.00396 2.10669 A46 2.10162 0.00018 0.00000 0.00430 0.00477 2.10639 A47 2.06517 0.00003 0.00000 -0.00700 -0.00780 2.05736 A48 2.10382 0.00008 0.00000 0.00641 0.00672 2.11054 A49 2.10086 -0.00010 0.00000 0.00364 0.00398 2.10485 D1 3.14053 -0.00005 0.00000 0.04251 0.04211 -3.10054 D2 -0.00107 0.00005 0.00000 0.04391 0.04364 0.04256 D3 -2.62649 -0.00010 0.00000 -0.06820 -0.06832 -2.69481 D4 0.02552 -0.00025 0.00000 -0.06041 -0.06026 -0.03474 D5 1.99492 -0.00027 0.00000 -0.08158 -0.08236 1.91257 D6 0.51509 0.00002 0.00000 -0.06642 -0.06640 0.44869 D7 -3.11609 -0.00012 0.00000 -0.05864 -0.05834 3.10875 D8 -1.14669 -0.00014 0.00000 -0.07981 -0.08044 -1.22712 D9 3.12622 -0.00017 0.00000 -0.03935 -0.03921 3.08701 D10 -0.02285 0.00018 0.00000 -0.01156 -0.01151 -0.03436 D11 0.03885 -0.00031 0.00000 -0.02600 -0.02619 0.01266 D12 2.69636 -0.00001 0.00000 0.00129 0.00100 2.69736 D13 -1.89449 -0.00050 0.00000 -0.05159 -0.05092 -1.94541 D14 -3.11219 0.00012 0.00000 0.00910 0.00888 -3.10331 D15 -0.45468 0.00043 0.00000 0.03639 0.03607 -0.41861 D16 1.23765 -0.00007 0.00000 -0.01649 -0.01585 1.22180 D17 -0.03808 0.00034 0.00000 0.05118 0.05109 0.01301 D18 -2.66420 0.00007 0.00000 0.03429 0.03411 -2.63009 D19 1.81196 0.00006 0.00000 0.05375 0.05369 1.86565 D20 2.57646 0.00037 0.00000 0.06302 0.06298 2.63944 D21 -0.04967 0.00010 0.00000 0.04612 0.04600 -0.00367 D22 -1.85669 0.00009 0.00000 0.06559 0.06559 -1.79110 D23 -1.91013 0.00038 0.00000 0.05086 0.05062 -1.85951 D24 1.74692 0.00010 0.00000 0.03397 0.03364 1.78056 D25 -0.06010 0.00010 0.00000 0.05343 0.05323 -0.00687 D26 1.22365 0.00019 0.00000 -0.02716 -0.02700 1.19665 D27 -0.84376 0.00029 0.00000 -0.01585 -0.01629 -0.86005 D28 -2.93910 0.00027 0.00000 -0.03807 -0.03758 -2.97667 D29 -0.87587 -0.00022 0.00000 -0.03815 -0.03823 -0.91410 D30 -2.94328 -0.00012 0.00000 -0.02684 -0.02752 -2.97079 D31 1.24457 -0.00013 0.00000 -0.04906 -0.04880 1.19577 D32 -3.10659 -0.00007 0.00000 -0.03388 -0.03441 -3.14100 D33 1.10918 0.00003 0.00000 -0.02256 -0.02370 1.08549 D34 -0.98616 0.00001 0.00000 -0.04479 -0.04498 -1.03114 D35 -1.14902 0.00026 0.00000 -0.02629 -0.02656 -1.17559 D36 0.90947 -0.00008 0.00000 -0.02814 -0.02785 0.88161 D37 3.02030 0.00056 0.00000 -0.02347 -0.02407 2.99623 D38 -3.08543 -0.00012 0.00000 -0.04042 -0.04018 -3.12561 D39 -1.02694 -0.00046 0.00000 -0.04227 -0.04147 -1.06841 D40 1.08389 0.00018 0.00000 -0.03761 -0.03768 1.04621 D41 0.96757 -0.00007 0.00000 -0.05147 -0.05132 0.91625 D42 3.02606 -0.00040 0.00000 -0.05332 -0.05261 2.97345 D43 -1.14629 0.00023 0.00000 -0.04865 -0.04883 -1.19512 D44 -0.92620 -0.00016 0.00000 -0.11266 -0.11266 -1.03886 D45 -2.93557 -0.00024 0.00000 -0.11801 -0.11837 -3.05395 D46 1.22997 -0.00010 0.00000 -0.09705 -0.09735 1.13263 D47 0.88005 -0.00014 0.00000 -0.11013 -0.11004 0.77001 D48 -1.12933 -0.00021 0.00000 -0.11549 -0.11575 -1.24508 D49 3.03622 -0.00008 0.00000 -0.09452 -0.09473 2.94149 D50 -2.64259 -0.00027 0.00000 -0.11562 -0.11547 -2.75806 D51 1.63122 -0.00034 0.00000 -0.12098 -0.12119 1.51003 D52 -0.48642 -0.00021 0.00000 -0.10001 -0.10016 -0.58658 D53 -1.18973 0.00016 0.00000 -0.00709 -0.00713 -1.19686 D54 1.77774 0.00020 0.00000 0.01299 0.01315 1.79090 D55 -2.94614 -0.00003 0.00000 -0.00523 -0.00555 -2.95170 D56 0.02132 0.00000 0.00000 0.01485 0.01473 0.03606 D57 0.59375 0.00009 0.00000 0.00063 0.00021 0.59395 D58 -2.72197 0.00012 0.00000 0.02071 0.02049 -2.70148 D59 -1.06699 -0.00014 0.00000 -0.11226 -0.11193 -1.17892 D60 1.10728 -0.00042 0.00000 -0.12691 -0.12694 0.98034 D61 3.12564 -0.00035 0.00000 -0.13459 -0.13416 2.99148 D62 -2.87330 -0.00012 0.00000 -0.10467 -0.10456 -2.97786 D63 -0.69903 -0.00039 0.00000 -0.11932 -0.11957 -0.81860 D64 1.31933 -0.00032 0.00000 -0.12699 -0.12679 1.19254 D65 0.66862 -0.00010 0.00000 -0.11077 -0.11106 0.55756 D66 2.84289 -0.00038 0.00000 -0.12541 -0.12606 2.71683 D67 -1.42193 -0.00030 0.00000 -0.13309 -0.13328 -1.55522 D68 1.20157 -0.00018 0.00000 -0.00686 -0.00712 1.19445 D69 -1.77396 -0.00011 0.00000 -0.01432 -0.01463 -1.78858 D70 2.94771 -0.00002 0.00000 0.00330 0.00337 2.95108 D71 -0.02781 0.00004 0.00000 -0.00417 -0.00414 -0.03195 D72 -0.61294 -0.00007 0.00000 0.01157 0.01210 -0.60085 D73 2.69472 -0.00001 0.00000 0.00411 0.00459 2.69931 D74 -0.12226 0.00008 0.00000 0.14348 0.14309 0.02083 D75 -2.29867 0.00033 0.00000 0.15469 0.15475 -2.14392 D76 1.94736 0.00032 0.00000 0.16650 0.16610 2.11346 D77 2.03626 0.00006 0.00000 0.15867 0.15820 2.19446 D78 -0.14015 0.00032 0.00000 0.16987 0.16986 0.02971 D79 -2.17730 0.00031 0.00000 0.18168 0.18121 -1.99609 D80 -2.22517 0.00017 0.00000 0.16732 0.16726 -2.05791 D81 1.88161 0.00043 0.00000 0.17853 0.17892 2.06053 D82 -0.15554 0.00041 0.00000 0.19034 0.19027 0.03473 D83 -0.02992 0.00023 0.00000 0.04296 0.04302 0.01309 D84 -2.99770 0.00017 0.00000 0.02262 0.02251 -2.97519 D85 2.94649 0.00015 0.00000 0.04952 0.04966 2.99616 D86 -0.02128 0.00010 0.00000 0.02918 0.02916 0.00788 Item Value Threshold Converged? Maximum Force 0.002146 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.318748 0.001800 NO RMS Displacement 0.068952 0.001200 NO Predicted change in Energy=-1.012158D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.581554 -1.119426 -0.799220 2 8 0 -2.260227 0.024215 -0.333979 3 6 0 -1.554086 1.156565 -0.788108 4 8 0 -2.045590 2.240671 -0.519585 5 8 0 -2.091241 -2.195102 -0.528737 6 6 0 -0.355901 -0.695471 -1.535384 7 1 0 0.076342 -1.338303 -2.306663 8 6 0 -0.348142 0.705396 -1.536329 9 1 0 0.089425 1.355330 -2.298690 10 6 0 1.195071 1.368931 -0.146862 11 1 0 1.046480 2.454827 -0.263663 12 6 0 1.188122 -1.334257 -0.156978 13 1 0 1.047094 -2.420984 -0.277324 14 6 0 0.667727 0.777489 1.112153 15 1 0 -0.357279 1.178879 1.336971 16 1 0 1.336272 1.128267 1.948571 17 6 0 0.648393 -0.744444 1.101756 18 1 0 -0.395884 -1.113750 1.291228 19 1 0 1.275541 -1.133257 1.952106 20 6 0 2.200867 -0.679971 -0.858334 21 6 0 2.199691 0.717266 -0.859945 22 1 0 2.877479 1.276513 -1.520048 23 1 0 2.884225 -1.241109 -1.511257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408887 0.000000 3 C 2.276184 1.409640 0.000000 4 O 3.403494 2.234545 1.220232 0.000000 5 O 1.220664 2.234246 3.404332 4.436017 0.000000 6 C 1.491274 2.363849 2.328971 3.536640 2.504722 7 H 2.251424 3.347760 3.344946 4.528277 2.931475 8 C 2.322630 2.359179 1.489191 2.504429 3.530797 9 H 3.341406 3.339584 2.241092 2.916733 4.526986 10 C 3.785121 3.712460 2.830929 3.376497 4.862922 11 H 4.468632 4.104526 2.953553 3.110025 5.615817 12 C 2.851269 3.710511 3.757955 4.834096 3.410790 13 H 2.979299 4.113464 4.452628 5.599501 3.156483 14 C 3.508689 3.351363 2.948074 3.487916 4.375012 15 H 3.368140 2.783260 2.439018 2.724811 4.227439 16 H 4.595236 4.400429 3.980501 4.332001 5.378633 17 C 2.954148 3.333503 3.469342 4.335574 3.502644 18 H 2.403293 2.722506 3.289285 4.153638 2.712164 19 H 3.966482 4.366645 4.556188 5.340652 4.314780 20 C 3.808324 4.546668 4.180606 5.165007 4.563601 21 C 4.204157 4.543988 3.780077 4.523164 5.196507 22 H 5.113032 5.419505 4.493205 5.115382 6.141905 23 H 4.523825 5.427009 5.096115 6.116313 5.160496 6 7 8 9 10 6 C 0.000000 7 H 1.093132 0.000000 8 C 1.400889 2.224928 0.000000 9 H 2.233101 2.693676 1.093194 0.000000 10 C 2.931769 3.639425 2.180001 2.419298 0.000000 11 H 3.675367 4.416203 2.573938 2.503234 1.102220 12 C 2.166116 2.420169 2.902223 3.609425 2.703216 13 H 2.555094 2.496553 3.647743 4.389032 3.795046 14 C 3.197949 4.063818 2.837542 3.507447 1.487620 15 H 3.429813 4.449753 2.912066 3.667249 2.155846 16 H 4.281053 5.077244 3.893662 4.432315 2.113929 17 C 2.822324 3.506741 3.170901 4.035410 2.514808 18 H 2.857672 3.635690 3.362536 4.383993 3.280693 19 H 3.875029 4.429135 4.264525 5.066479 3.266969 20 C 2.644939 2.654179 2.979323 3.267302 2.390778 21 C 2.997181 3.290436 2.636112 2.632553 1.393706 22 H 3.787309 3.911827 3.275831 2.895815 2.173633 23 H 3.285837 2.919987 3.773289 3.895184 3.395163 11 12 13 14 15 11 H 0.000000 12 C 3.793231 0.000000 13 H 4.875830 1.102428 0.000000 14 C 2.202223 2.518130 3.507820 0.000000 15 H 2.482059 3.306963 4.187747 1.123519 0.000000 16 H 2.595712 3.243348 4.199454 1.126762 1.801314 17 C 3.501168 1.491174 2.207173 1.522091 2.183088 18 H 4.151246 2.157545 2.500281 2.177182 2.293410 19 H 4.223322 2.120443 2.584722 2.173917 2.896630 20 C 3.393110 1.394863 2.167924 2.890939 3.849520 21 C 2.169000 2.392944 3.393603 2.497941 3.402591 22 H 2.513858 3.395292 4.308846 3.472824 4.316915 23 H 4.312046 2.172445 2.507937 3.983703 4.947333 16 17 18 19 20 16 H 0.000000 17 C 2.167330 0.000000 18 H 2.908454 1.123745 0.000000 19 H 2.262342 1.125871 1.797444 0.000000 20 C 3.449052 2.501257 3.398809 2.993371 0.000000 21 C 2.966846 2.896790 3.836297 3.490862 1.397238 22 H 3.798501 3.990858 4.932701 4.519851 2.173361 23 H 4.469957 3.474689 4.316163 3.820260 1.099165 21 22 23 21 C 0.000000 22 H 1.099040 0.000000 23 H 2.174404 2.517647 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 1.458417 1.120021 -0.232142 2 8 0 2.073995 -0.034154 0.291218 3 6 0 1.401947 -1.155458 -0.236145 4 8 0 1.851319 -2.246882 0.073409 5 8 0 1.952305 2.187942 0.092882 6 6 0 0.305824 0.714879 -1.087295 7 1 0 -0.040661 1.366421 -1.893757 8 6 0 0.280933 -0.685758 -1.096609 9 1 0 -0.087654 -1.326834 -1.901741 10 6 0 -1.399289 -1.335318 0.131125 11 1 0 -1.253342 -2.422526 0.023567 12 6 0 -1.358071 1.367578 0.136427 13 1 0 -1.192530 2.452907 0.036404 14 6 0 -0.990842 -0.755963 1.438998 15 1 0 0.002118 -1.171376 1.761111 16 1 0 -1.742542 -1.101665 2.203872 17 6 0 -0.951829 0.765628 1.438818 18 1 0 0.073275 1.120742 1.731833 19 1 0 -1.654588 1.158862 2.225636 20 6 0 -2.305057 0.729255 -0.664450 21 6 0 -2.320946 -0.667864 -0.673530 22 1 0 -2.937497 -1.215616 -1.399974 23 1 0 -2.914050 1.301828 -1.378209 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2229058 0.8753500 0.6724875 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 470.3019064018 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999019 -0.024776 -0.000940 0.036705 Ang= -5.08 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) = -0.501640563143E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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 0.001636925 -0.002308758 0.001662578 2 8 -0.000235262 -0.000074912 -0.000803246 3 6 -0.000528521 -0.000278733 -0.000925802 4 8 0.000428033 0.000252160 0.000836170 5 8 0.000173775 0.000597412 -0.000258415 6 6 -0.001980619 -0.006049799 -0.001700950 7 1 -0.000060919 -0.000538910 0.000457605 8 6 -0.000749959 0.010266765 -0.000699998 9 1 0.000507022 -0.000649276 -0.000147612 10 6 0.001259403 0.002126854 -0.001230748 11 1 -0.000261278 0.000225959 -0.000232841 12 6 0.001193198 -0.001192267 0.001037106 13 1 -0.000282297 -0.000063921 0.000339135 14 6 0.001437288 -0.001291435 0.001008424 15 1 -0.000187148 -0.000219469 -0.000461388 16 1 -0.000319557 0.000300549 0.000147712 17 6 -0.000114102 -0.000240974 -0.001199625 18 1 -0.000107540 -0.000435220 -0.000198714 19 1 0.000366136 0.000386427 -0.000111876 20 6 -0.001221507 -0.000962997 0.001497942 21 6 -0.000430554 -0.000088380 0.001941891 22 1 -0.000258466 -0.000005386 -0.000422572 23 1 -0.000264051 0.000244311 -0.000534776 ------------------------------------------------------------------- Cartesian Forces: Max 0.010266765 RMS 0.001675425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007021827 RMS 0.000746236 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 9 10 11 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05813 0.00136 0.00234 0.00601 0.00952 Eigenvalues --- 0.01011 0.01275 0.01372 0.01622 0.01742 Eigenvalues --- 0.01830 0.02025 0.02575 0.02745 0.02864 Eigenvalues --- 0.03168 0.03181 0.03499 0.03607 0.03631 Eigenvalues --- 0.03717 0.03751 0.03786 0.04334 0.05248 Eigenvalues --- 0.06207 0.06717 0.06941 0.07181 0.07939 Eigenvalues --- 0.08188 0.09762 0.09906 0.10571 0.10672 Eigenvalues --- 0.12134 0.14465 0.15708 0.16140 0.19615 Eigenvalues --- 0.26568 0.27464 0.28653 0.29019 0.29113 Eigenvalues --- 0.31965 0.32140 0.32231 0.32476 0.32740 Eigenvalues --- 0.32928 0.33617 0.36232 0.36655 0.36915 Eigenvalues --- 0.38039 0.38643 0.40670 0.42681 0.56841 Eigenvalues --- 0.70130 1.18714 1.19391 Eigenvectors required to have negative eigenvalues: R11 R9 R8 D20 D72 1 0.55914 0.54710 -0.17056 0.15890 0.13057 D3 D52 D57 R14 D22 1 -0.12231 0.12139 -0.12057 -0.12010 0.12010 RFO step: Lambda0=7.395173656D-07 Lambda=-6.09192201D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01035401 RMS(Int)= 0.00012752 Iteration 2 RMS(Cart)= 0.00013090 RMS(Int)= 0.00007727 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66241 0.00099 0.00000 0.00079 0.00083 2.66324 R2 2.30672 -0.00066 0.00000 -0.00012 -0.00012 2.30660 R3 2.81810 -0.00094 0.00000 -0.00702 -0.00706 2.81104 R4 2.66383 0.00122 0.00000 -0.00024 -0.00018 2.66365 R5 2.30590 0.00024 0.00000 0.00075 0.00075 2.30666 R6 2.81416 -0.00040 0.00000 -0.00356 -0.00355 2.81061 R7 2.06572 -0.00003 0.00000 -0.00173 -0.00173 2.06399 R8 2.64730 0.00702 0.00000 0.03097 0.03088 2.67818 R9 4.09337 0.00086 0.00000 0.01894 0.01890 4.11226 R10 2.06584 -0.00008 0.00000 -0.00148 -0.00148 2.06436 R11 4.11961 0.00044 0.00000 -0.01579 -0.01577 4.10384 R12 2.08289 0.00028 0.00000 -0.00059 -0.00059 2.08231 R13 2.81119 0.00103 0.00000 0.00502 0.00503 2.81622 R14 2.63372 -0.00075 0.00000 -0.00274 -0.00272 2.63101 R15 2.08329 0.00006 0.00000 -0.00020 -0.00020 2.08308 R16 2.81791 -0.00125 0.00000 -0.00373 -0.00373 2.81418 R17 2.63591 -0.00097 0.00000 -0.00452 -0.00453 2.63138 R18 2.12314 0.00000 0.00000 0.00031 0.00031 2.12346 R19 2.12927 0.00001 0.00000 -0.00059 -0.00059 2.12868 R20 2.87634 0.00062 0.00000 -0.00075 -0.00074 2.87560 R21 2.12357 0.00021 0.00000 0.00051 0.00051 2.12408 R22 2.12759 -0.00001 0.00000 0.00045 0.00045 2.12804 R23 2.64040 0.00151 0.00000 0.00171 0.00173 2.64213 R24 2.07712 0.00003 0.00000 0.00065 0.00065 2.07777 R25 2.07689 0.00009 0.00000 0.00054 0.00054 2.07743 A1 2.02752 0.00030 0.00000 -0.00168 -0.00165 2.02587 A2 1.90514 -0.00067 0.00000 -0.00072 -0.00082 1.90433 A3 2.35052 0.00037 0.00000 0.00241 0.00244 2.35296 A4 1.88007 0.00179 0.00000 0.00439 0.00440 1.88448 A5 2.02752 0.00022 0.00000 -0.00233 -0.00237 2.02515 A6 1.90092 -0.00035 0.00000 0.00445 0.00439 1.90530 A7 2.35451 0.00014 0.00000 -0.00174 -0.00178 2.35273 A8 2.10146 -0.00016 0.00000 -0.00343 -0.00343 2.09803 A9 1.86416 0.00014 0.00000 0.00163 0.00162 1.86577 A10 1.75979 -0.00047 0.00000 -0.01484 -0.01482 1.74497 A11 2.19615 0.00032 0.00000 0.00417 0.00419 2.20034 A12 1.56451 0.00003 0.00000 -0.00188 -0.00193 1.56258 A13 1.86646 -0.00019 0.00000 0.01078 0.01073 1.87719 A14 1.87353 -0.00089 0.00000 -0.00920 -0.00914 1.86439 A15 2.08794 0.00087 0.00000 0.02908 0.02873 2.11666 A16 1.73230 0.00063 0.00000 0.01913 0.01902 1.75132 A17 2.21081 0.00005 0.00000 -0.02671 -0.02656 2.18425 A18 1.88374 -0.00084 0.00000 -0.01509 -0.01511 1.86863 A19 1.55097 0.00032 0.00000 0.01412 0.01362 1.56460 A20 1.70812 -0.00059 0.00000 -0.01785 -0.01786 1.69027 A21 1.73906 0.00030 0.00000 0.00762 0.00765 1.74671 A22 1.61265 0.00022 0.00000 0.00770 0.00777 1.62042 A23 2.01926 0.00062 0.00000 -0.00009 -0.00007 2.01919 A24 2.09857 0.00086 0.00000 0.00995 0.00997 2.10853 A25 2.09745 -0.00146 0.00000 -0.00891 -0.00895 2.08851 A26 1.70121 -0.00016 0.00000 0.00625 0.00630 1.70751 A27 1.73403 0.00040 0.00000 0.00006 0.00001 1.73404 A28 1.63007 -0.00022 0.00000 -0.01335 -0.01338 1.61669 A29 2.02167 0.00008 0.00000 -0.00063 -0.00064 2.02102 A30 2.09483 0.00064 0.00000 0.00671 0.00673 2.10156 A31 2.09636 -0.00072 0.00000 -0.00307 -0.00310 2.09325 A32 1.92914 -0.00040 0.00000 -0.00352 -0.00353 1.92560 A33 1.86936 -0.00001 0.00000 -0.00048 -0.00048 1.86887 A34 1.97823 0.00055 0.00000 0.00376 0.00377 1.98200 A35 1.85620 0.00010 0.00000 0.00040 0.00040 1.85660 A36 1.92517 -0.00015 0.00000 -0.00208 -0.00208 1.92309 A37 1.90063 -0.00010 0.00000 0.00189 0.00188 1.90251 A38 1.97868 0.00055 0.00000 0.00187 0.00187 1.98055 A39 1.92697 -0.00047 0.00000 -0.00255 -0.00255 1.92442 A40 1.87479 -0.00010 0.00000 0.00056 0.00056 1.87535 A41 1.91692 0.00027 0.00000 0.00332 0.00331 1.92023 A42 1.91036 -0.00051 0.00000 -0.00519 -0.00518 1.90518 A43 1.85126 0.00023 0.00000 0.00185 0.00186 1.85312 A44 2.05900 0.00072 0.00000 0.00456 0.00456 2.06356 A45 2.10669 -0.00011 0.00000 0.00069 0.00065 2.10733 A46 2.10639 -0.00059 0.00000 -0.00710 -0.00714 2.09925 A47 2.05736 0.00042 0.00000 0.00240 0.00242 2.05979 A48 2.11054 -0.00025 0.00000 -0.00152 -0.00158 2.10896 A49 2.10485 -0.00018 0.00000 -0.00287 -0.00293 2.10192 D1 -3.10054 -0.00022 0.00000 -0.00287 -0.00293 -3.10347 D2 0.04256 -0.00054 0.00000 -0.01212 -0.01213 0.03043 D3 -2.69481 -0.00004 0.00000 0.00809 0.00807 -2.68674 D4 -0.03474 0.00061 0.00000 0.01386 0.01385 -0.02090 D5 1.91257 0.00025 0.00000 0.02025 0.02016 1.93272 D6 0.44869 -0.00045 0.00000 -0.00359 -0.00358 0.44510 D7 3.10875 0.00020 0.00000 0.00218 0.00219 3.11095 D8 -1.22712 -0.00016 0.00000 0.00857 0.00851 -1.21862 D9 3.08701 0.00082 0.00000 0.02214 0.02208 3.10909 D10 -0.03436 0.00032 0.00000 0.00607 0.00604 -0.02832 D11 0.01266 0.00002 0.00000 0.00254 0.00254 0.01520 D12 2.69736 0.00004 0.00000 -0.01947 -0.01982 2.67754 D13 -1.94541 0.00095 0.00000 0.01406 0.01423 -1.93118 D14 -3.10331 -0.00061 0.00000 -0.01784 -0.01780 -3.12111 D15 -0.41861 -0.00060 0.00000 -0.03984 -0.04016 -0.45877 D16 1.22180 0.00032 0.00000 -0.00632 -0.00610 1.21570 D17 0.01301 -0.00036 0.00000 -0.00964 -0.00964 0.00337 D18 -2.63009 -0.00062 0.00000 -0.00510 -0.00520 -2.63530 D19 1.86565 -0.00038 0.00000 0.00176 0.00171 1.86736 D20 2.63944 0.00016 0.00000 -0.00623 -0.00621 2.63324 D21 -0.00367 -0.00010 0.00000 -0.00169 -0.00177 -0.00543 D22 -1.79110 0.00014 0.00000 0.00516 0.00514 -1.78596 D23 -1.85951 0.00019 0.00000 0.00193 0.00195 -1.85757 D24 1.78056 -0.00007 0.00000 0.00646 0.00639 1.78695 D25 -0.00687 0.00017 0.00000 0.01332 0.01330 0.00643 D26 1.19665 -0.00013 0.00000 -0.01372 -0.01364 1.18301 D27 -0.86005 -0.00027 0.00000 -0.01467 -0.01459 -0.87464 D28 -2.97667 0.00046 0.00000 -0.00847 -0.00841 -2.98508 D29 -0.91410 0.00009 0.00000 -0.00821 -0.00823 -0.92232 D30 -2.97079 -0.00005 0.00000 -0.00916 -0.00918 -2.97997 D31 1.19577 0.00067 0.00000 -0.00296 -0.00300 1.19277 D32 -3.14100 -0.00022 0.00000 -0.01440 -0.01445 3.12773 D33 1.08549 -0.00036 0.00000 -0.01535 -0.01541 1.07008 D34 -1.03114 0.00036 0.00000 -0.00915 -0.00922 -1.04036 D35 -1.17559 -0.00075 0.00000 -0.01119 -0.01132 -1.18691 D36 0.88161 -0.00018 0.00000 -0.01414 -0.01430 0.86732 D37 2.99623 -0.00159 0.00000 -0.02040 -0.02049 2.97574 D38 -3.12561 0.00023 0.00000 -0.00444 -0.00438 -3.12999 D39 -1.06841 0.00079 0.00000 -0.00739 -0.00736 -1.07577 D40 1.04621 -0.00061 0.00000 -0.01365 -0.01355 1.03265 D41 0.91625 0.00024 0.00000 0.02218 0.02225 0.93850 D42 2.97345 0.00080 0.00000 0.01923 0.01927 2.99272 D43 -1.19512 -0.00061 0.00000 0.01298 0.01308 -1.18204 D44 -1.03886 0.00034 0.00000 0.01124 0.01124 -1.02762 D45 -3.05395 0.00044 0.00000 0.01286 0.01286 -3.04109 D46 1.13263 0.00024 0.00000 0.00856 0.00855 1.14117 D47 0.77001 0.00001 0.00000 -0.00518 -0.00518 0.76483 D48 -1.24508 0.00010 0.00000 -0.00356 -0.00356 -1.24863 D49 2.94149 -0.00010 0.00000 -0.00786 -0.00787 2.93363 D50 -2.75806 0.00028 0.00000 -0.00026 -0.00025 -2.75831 D51 1.51003 0.00037 0.00000 0.00137 0.00137 1.51141 D52 -0.58658 0.00018 0.00000 -0.00294 -0.00294 -0.58952 D53 -1.19686 -0.00048 0.00000 -0.01016 -0.01013 -1.20699 D54 1.79090 -0.00058 0.00000 -0.02493 -0.02491 1.76599 D55 -2.95170 -0.00005 0.00000 0.00455 0.00454 -2.94715 D56 0.03606 -0.00014 0.00000 -0.01022 -0.01023 0.02583 D57 0.59395 -0.00024 0.00000 0.00187 0.00186 0.59582 D58 -2.70148 -0.00034 0.00000 -0.01290 -0.01291 -2.71439 D59 -1.17892 -0.00015 0.00000 0.00981 0.00985 -1.16907 D60 0.98034 0.00024 0.00000 0.01359 0.01361 0.99396 D61 2.99148 0.00021 0.00000 0.01477 0.01480 3.00628 D62 -2.97786 -0.00021 0.00000 0.00280 0.00280 -2.97506 D63 -0.81860 0.00018 0.00000 0.00657 0.00657 -0.81203 D64 1.19254 0.00015 0.00000 0.00776 0.00776 1.20030 D65 0.55756 -0.00036 0.00000 -0.00680 -0.00679 0.55078 D66 2.71683 0.00003 0.00000 -0.00302 -0.00302 2.71381 D67 -1.55522 0.00000 0.00000 -0.00183 -0.00184 -1.55706 D68 1.19445 0.00043 0.00000 -0.00352 -0.00353 1.19092 D69 -1.78858 0.00039 0.00000 0.01027 0.01029 -1.77829 D70 2.95108 0.00022 0.00000 -0.00309 -0.00313 2.94795 D71 -0.03195 0.00018 0.00000 0.01070 0.01069 -0.02126 D72 -0.60085 0.00023 0.00000 0.00513 0.00511 -0.59573 D73 2.69931 0.00020 0.00000 0.01892 0.01894 2.71824 D74 0.02083 0.00020 0.00000 0.00565 0.00567 0.02649 D75 -2.14392 0.00021 0.00000 0.00510 0.00511 -2.13881 D76 2.11346 0.00008 0.00000 0.00395 0.00397 2.11743 D77 2.19446 -0.00004 0.00000 0.00218 0.00219 2.19665 D78 0.02971 -0.00002 0.00000 0.00163 0.00163 0.03134 D79 -1.99609 -0.00016 0.00000 0.00049 0.00049 -1.99560 D80 -2.05791 -0.00006 0.00000 0.00259 0.00259 -2.05532 D81 2.06053 -0.00005 0.00000 0.00203 0.00203 2.06256 D82 0.03473 -0.00018 0.00000 0.00089 0.00089 0.03562 D83 0.01309 -0.00025 0.00000 -0.00444 -0.00445 0.00864 D84 -2.97519 -0.00015 0.00000 0.01016 0.01014 -2.96504 D85 2.99616 -0.00017 0.00000 -0.01750 -0.01747 2.97868 D86 0.00788 -0.00007 0.00000 -0.00289 -0.00288 0.00500 Item Value Threshold Converged? Maximum Force 0.007022 0.000450 NO RMS Force 0.000746 0.000300 NO Maximum Displacement 0.052967 0.001800 NO RMS Displacement 0.010373 0.001200 NO Predicted change in Energy=-3.089142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.567278 -1.118753 -0.803548 2 8 0 -2.262470 0.019475 -0.348201 3 6 0 -1.566534 1.161340 -0.793877 4 8 0 -2.065464 2.238141 -0.508385 5 8 0 -2.069344 -2.197908 -0.532955 6 6 0 -0.349769 -0.683803 -1.539251 7 1 0 0.085457 -1.324794 -2.309088 8 6 0 -0.350654 0.733425 -1.535912 9 1 0 0.093113 1.364422 -2.309396 10 6 0 1.195746 1.368398 -0.149711 11 1 0 1.040958 2.452942 -0.268083 12 6 0 1.187560 -1.342486 -0.147046 13 1 0 1.040204 -2.428697 -0.263413 14 6 0 0.673102 0.775274 1.113612 15 1 0 -0.351477 1.177773 1.339221 16 1 0 1.343632 1.128365 1.947039 17 6 0 0.649814 -0.746235 1.107158 18 1 0 -0.394484 -1.115932 1.297340 19 1 0 1.278255 -1.129090 1.959570 20 6 0 2.195527 -0.688520 -0.850819 21 6 0 2.197574 0.709617 -0.857355 22 1 0 2.869264 1.262310 -1.529579 23 1 0 2.870093 -1.246990 -1.515642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409325 0.000000 3 C 2.280114 1.409542 0.000000 4 O 3.406472 2.233148 1.220630 0.000000 5 O 1.220601 2.233433 3.406677 4.436119 0.000000 6 C 1.487538 2.360429 2.332520 3.541758 2.502415 7 H 2.245136 3.341392 3.347507 4.534699 2.925772 8 C 2.333901 2.361233 1.487310 2.502110 3.542955 9 H 3.345241 3.347229 2.256650 2.943889 4.530139 10 C 3.774616 3.717290 2.843943 3.394199 4.850384 11 H 4.454955 4.103756 2.956976 3.123097 5.601298 12 C 2.840806 3.714580 3.777905 4.851146 3.389409 13 H 2.967602 4.111982 4.468204 5.611111 3.129729 14 C 3.504588 3.365369 2.967074 3.502941 4.367150 15 H 3.368036 2.800168 2.454942 2.734187 4.225084 16 H 4.592240 4.416077 3.997846 4.345416 5.372417 17 C 2.950434 3.344514 3.487832 4.346172 3.491581 18 H 2.406072 2.736115 3.306487 4.159642 2.706623 19 H 3.966357 4.379697 4.573879 5.348785 4.308303 20 C 3.787617 4.541764 4.192652 5.180603 4.535242 21 C 4.185684 4.541754 3.791648 4.542209 5.173541 22 H 5.087188 5.410636 4.497528 5.132896 6.111973 23 H 4.495974 5.413876 5.099476 6.125392 5.125227 6 7 8 9 10 6 C 0.000000 7 H 1.092218 0.000000 8 C 1.417231 2.241485 0.000000 9 H 2.232598 2.689226 1.092413 0.000000 10 C 2.920782 3.626146 2.171658 2.424882 0.000000 11 H 3.659120 4.398860 2.549650 2.500049 1.101910 12 C 2.176115 2.426802 2.933335 3.633307 2.710898 13 H 2.569912 2.512953 3.681407 4.412571 3.801981 14 C 3.195755 4.058384 2.840740 3.521430 1.490281 15 H 3.427983 4.445662 2.909268 3.680341 2.155726 16 H 4.278525 5.071056 3.893267 4.442607 2.115620 17 C 2.829583 3.510550 3.190007 4.054334 2.519808 18 H 2.869666 3.644213 3.383690 4.404367 3.285527 19 H 3.884648 4.436498 4.282604 5.083920 3.270065 20 C 2.636759 2.642686 2.995716 3.280573 2.392076 21 C 2.982543 3.272216 2.637134 2.639309 1.392269 22 H 3.761598 3.879474 3.263071 2.885403 2.171625 23 H 3.268830 2.896516 3.780961 3.893730 3.392560 11 12 13 14 15 11 H 0.000000 12 C 3.800186 0.000000 13 H 4.881642 1.102320 0.000000 14 C 2.204307 2.517703 3.506621 0.000000 15 H 2.479588 3.305954 4.184716 1.123685 0.000000 16 H 2.598630 3.242631 4.198912 1.126448 1.801465 17 C 3.504142 1.489199 2.204892 1.521700 2.181340 18 H 4.153060 2.154168 2.493519 2.179485 2.294491 19 H 4.224891 2.119339 2.585982 2.169898 2.891795 20 C 3.397263 1.392468 2.169801 2.884347 3.842728 21 C 2.173519 2.394952 3.397247 2.492596 3.397319 22 H 2.520255 3.394773 4.309544 3.470849 4.313970 23 H 4.311802 2.170965 2.512568 3.978605 4.940469 16 17 18 19 20 16 H 0.000000 17 C 2.168158 0.000000 18 H 2.912048 1.124012 0.000000 19 H 2.258437 1.126110 1.799105 0.000000 20 C 3.443081 2.495242 3.391965 2.988942 0.000000 21 C 2.961282 2.893851 3.833289 3.487271 1.398153 22 H 3.798996 3.989059 4.929458 4.519321 2.172641 23 H 4.467948 3.472675 4.311323 3.824258 1.099508 21 22 23 21 C 0.000000 22 H 1.099328 0.000000 23 H 2.171160 2.509339 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 1.428986 1.140532 -0.234629 2 8 0 2.077187 0.001792 0.284314 3 6 0 1.432860 -1.139579 -0.234267 4 8 0 1.902894 -2.216568 0.096034 5 8 0 1.898359 2.219544 0.089852 6 6 0 0.293467 0.706242 -1.091809 7 1 0 -0.062986 1.349618 -1.899243 8 6 0 0.297486 -0.710981 -1.094106 9 1 0 -0.063971 -1.339582 -1.911158 10 6 0 -1.380002 -1.354992 0.125476 11 1 0 -1.211342 -2.438705 0.019053 12 6 0 -1.378782 1.355868 0.139877 13 1 0 -1.223048 2.442862 0.043436 14 6 0 -0.989676 -0.766188 1.437686 15 1 0 0.007713 -1.167560 1.764461 16 1 0 -1.740429 -1.124186 2.197351 17 6 0 -0.969588 0.755378 1.439756 18 1 0 0.049117 1.126385 1.736398 19 1 0 -1.682202 1.133324 2.225544 20 6 0 -2.308543 0.702855 -0.665160 21 6 0 -2.306485 -0.695243 -0.677502 22 1 0 -2.905153 -1.246434 -1.416627 23 1 0 -2.913550 1.262778 -1.392739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201870 0.8754155 0.6721427 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 470.1472511888 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.001616 0.001129 -0.008076 Ang= 0.95 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) = -0.502729259884E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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 0.000336809 0.000079930 0.000008670 2 8 -0.000167172 0.000233679 -0.000361461 3 6 0.000730514 0.000549456 0.000353224 4 8 0.000225109 -0.000072846 0.000133052 5 8 0.000150789 -0.000035372 0.000290791 6 6 -0.000922357 0.006690769 -0.000152442 7 1 0.000404563 0.000323725 -0.000035578 8 6 0.000802177 -0.009476809 -0.000485194 9 1 -0.000657251 0.000883630 0.000583757 10 6 -0.002244519 0.001008406 0.001042011 11 1 0.000588102 0.000349516 -0.000034899 12 6 -0.000968916 -0.000646914 0.000526003 13 1 -0.000188697 0.000008084 -0.000125500 14 6 0.000560757 0.000344273 -0.000028591 15 1 -0.000194189 -0.000209670 -0.000457613 16 1 -0.000233204 0.000177934 0.000145602 17 6 -0.000271073 0.000103900 0.000247205 18 1 -0.000049836 -0.000079037 0.000020057 19 1 0.000151037 0.000003160 -0.000063581 20 6 0.000873356 0.001277376 -0.001105919 21 6 0.000853204 -0.001411027 -0.000424506 22 1 0.000140670 -0.000069881 -0.000026905 23 1 0.000080127 -0.000032282 -0.000048184 ------------------------------------------------------------------- Cartesian Forces: Max 0.009476809 RMS 0.001505972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005939262 RMS 0.000596622 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 9 10 11 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05851 -0.00025 0.00245 0.00467 0.00886 Eigenvalues --- 0.00978 0.01086 0.01366 0.01494 0.01721 Eigenvalues --- 0.01948 0.02241 0.02538 0.02710 0.02923 Eigenvalues --- 0.03163 0.03189 0.03456 0.03575 0.03632 Eigenvalues --- 0.03726 0.03769 0.03827 0.04495 0.05278 Eigenvalues --- 0.06285 0.06739 0.06943 0.07186 0.07881 Eigenvalues --- 0.08208 0.09753 0.09878 0.10619 0.10659 Eigenvalues --- 0.12144 0.14469 0.15712 0.16642 0.21567 Eigenvalues --- 0.26688 0.27502 0.28693 0.29025 0.29734 Eigenvalues --- 0.31967 0.32140 0.32231 0.32539 0.32760 Eigenvalues --- 0.33590 0.33756 0.36309 0.36667 0.36914 Eigenvalues --- 0.38040 0.38745 0.40679 0.42960 0.57342 Eigenvalues --- 0.70367 1.18718 1.19397 Eigenvectors required to have negative eigenvalues: R11 R9 D20 R14 D52 1 0.58196 0.53809 0.14892 -0.13395 0.13155 D57 D72 D22 D3 R23 1 -0.12929 0.12760 0.12022 -0.11893 0.11632 RFO step: Lambda0=1.107146207D-06 Lambda=-6.56917955D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11404459 RMS(Int)= 0.00562780 Iteration 2 RMS(Cart)= 0.00785659 RMS(Int)= 0.00182097 Iteration 3 RMS(Cart)= 0.00003384 RMS(Int)= 0.00182085 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00182085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66324 -0.00039 0.00000 0.00714 0.00712 2.67035 R2 2.30660 0.00003 0.00000 -0.00131 -0.00131 2.30530 R3 2.81104 -0.00003 0.00000 0.00060 0.00047 2.81151 R4 2.66365 -0.00070 0.00000 -0.00152 -0.00142 2.66223 R5 2.30666 -0.00013 0.00000 -0.00094 -0.00094 2.30571 R6 2.81061 -0.00029 0.00000 0.01448 0.01458 2.82519 R7 2.06399 0.00000 0.00000 0.00248 0.00248 2.06647 R8 2.67818 -0.00594 0.00000 -0.09028 -0.09134 2.58684 R9 4.11226 -0.00014 0.00000 0.12750 0.12699 4.23925 R10 2.06436 -0.00017 0.00000 0.00747 0.00747 2.07183 R11 4.10384 -0.00013 0.00000 -0.07349 -0.07382 4.03001 R12 2.08231 0.00027 0.00000 0.00099 0.00099 2.08330 R13 2.81622 -0.00046 0.00000 -0.00217 -0.00178 2.81444 R14 2.63101 0.00125 0.00000 0.02027 0.02015 2.65115 R15 2.08308 0.00003 0.00000 -0.00244 -0.00244 2.08065 R16 2.81418 0.00025 0.00000 0.00484 0.00465 2.81883 R17 2.63138 0.00110 0.00000 0.00258 0.00359 2.63498 R18 2.12346 0.00001 0.00000 -0.00102 -0.00102 2.12243 R19 2.12868 0.00002 0.00000 -0.00028 -0.00028 2.12840 R20 2.87560 0.00001 0.00000 -0.00419 -0.00394 2.87166 R21 2.12408 0.00008 0.00000 -0.00022 -0.00022 2.12386 R22 2.12804 0.00004 0.00000 0.00104 0.00104 2.12908 R23 2.64213 -0.00123 0.00000 0.00868 0.00963 2.65176 R24 2.07777 0.00009 0.00000 -0.00013 -0.00013 2.07764 R25 2.07743 0.00007 0.00000 -0.00091 -0.00091 2.07652 A1 2.02587 0.00003 0.00000 0.00177 0.00247 2.02833 A2 1.90433 -0.00008 0.00000 -0.01643 -0.01788 1.88645 A3 2.35296 0.00005 0.00000 0.01474 0.01545 2.36840 A4 1.88448 -0.00112 0.00000 -0.00638 -0.00860 1.87587 A5 2.02515 0.00011 0.00000 0.00409 0.00390 2.02904 A6 1.90530 -0.00006 0.00000 -0.00356 -0.00552 1.89978 A7 2.35273 -0.00005 0.00000 -0.00023 -0.00024 2.35248 A8 2.09803 0.00006 0.00000 -0.01058 -0.00994 2.08809 A9 1.86577 0.00049 0.00000 0.02877 0.02746 1.89323 A10 1.74497 -0.00080 0.00000 -0.14583 -0.14162 1.60335 A11 2.20034 -0.00040 0.00000 0.00698 0.00681 2.20715 A12 1.56258 0.00009 0.00000 0.06098 0.06265 1.62523 A13 1.87719 0.00033 0.00000 0.01633 0.00809 1.88528 A14 1.86439 0.00077 0.00000 0.00120 0.00142 1.86581 A15 2.11666 -0.00074 0.00000 0.00106 -0.00134 2.11533 A16 1.75132 -0.00131 0.00000 0.07395 0.07673 1.82804 A17 2.18425 0.00015 0.00000 -0.03602 -0.03564 2.14861 A18 1.86863 0.00095 0.00000 0.00407 -0.00452 1.86411 A19 1.56460 -0.00016 0.00000 -0.00597 -0.00288 1.56171 A20 1.69027 0.00065 0.00000 -0.02536 -0.02268 1.66759 A21 1.74671 -0.00057 0.00000 0.00577 0.00567 1.75238 A22 1.62042 -0.00016 0.00000 0.04900 0.04615 1.66657 A23 2.01919 0.00001 0.00000 0.00782 0.00736 2.02656 A24 2.10853 -0.00037 0.00000 -0.00452 -0.00421 2.10432 A25 2.08851 0.00039 0.00000 -0.01533 -0.01542 2.07309 A26 1.70751 0.00025 0.00000 0.02200 0.02563 1.73314 A27 1.73404 -0.00058 0.00000 0.00832 0.00443 1.73847 A28 1.61669 0.00013 0.00000 -0.07771 -0.07720 1.53949 A29 2.02102 -0.00003 0.00000 -0.02177 -0.02211 1.99892 A30 2.10156 -0.00021 0.00000 0.03250 0.03214 2.13370 A31 2.09325 0.00032 0.00000 0.00907 0.00858 2.10183 A32 1.92560 -0.00002 0.00000 0.00683 0.00764 1.93325 A33 1.86887 0.00010 0.00000 -0.00198 -0.00199 1.86688 A34 1.98200 -0.00020 0.00000 -0.00713 -0.00840 1.97360 A35 1.85660 0.00002 0.00000 -0.00160 -0.00179 1.85482 A36 1.92309 -0.00012 0.00000 -0.00117 -0.00176 1.92132 A37 1.90251 0.00024 0.00000 0.00538 0.00675 1.90926 A38 1.98055 -0.00015 0.00000 0.01118 0.00983 1.99038 A39 1.92442 -0.00006 0.00000 -0.01181 -0.01178 1.91264 A40 1.87535 0.00008 0.00000 -0.00240 -0.00164 1.87371 A41 1.92023 -0.00001 0.00000 0.01095 0.01076 1.93099 A42 1.90518 0.00016 0.00000 -0.01496 -0.01387 1.89131 A43 1.85312 0.00001 0.00000 0.00627 0.00608 1.85920 A44 2.06356 -0.00032 0.00000 -0.00630 -0.00635 2.05721 A45 2.10733 0.00019 0.00000 -0.00170 -0.00278 2.10455 A46 2.09925 0.00011 0.00000 -0.00375 -0.00559 2.09366 A47 2.05979 -0.00005 0.00000 0.00244 0.00131 2.06110 A48 2.10896 0.00016 0.00000 -0.00514 -0.00592 2.10305 A49 2.10192 -0.00016 0.00000 -0.00831 -0.00922 2.09270 D1 -3.10347 -0.00017 0.00000 -0.12025 -0.12151 3.05821 D2 0.03043 -0.00007 0.00000 -0.11180 -0.11240 -0.08197 D3 -2.68674 -0.00017 0.00000 0.03753 0.03799 -2.64875 D4 -0.02090 0.00000 0.00000 0.08699 0.08857 0.06767 D5 1.93272 0.00020 0.00000 0.05568 0.04967 1.98239 D6 0.44510 -0.00004 0.00000 0.04809 0.04956 0.49466 D7 3.11095 0.00012 0.00000 0.09755 0.10013 -3.07211 D8 -1.21862 0.00032 0.00000 0.06625 0.06123 -1.15739 D9 3.10909 0.00004 0.00000 0.15347 0.15573 -3.01836 D10 -0.02832 0.00009 0.00000 0.09371 0.09551 0.06719 D11 0.01520 -0.00006 0.00000 -0.03890 -0.04036 -0.02517 D12 2.67754 0.00037 0.00000 -0.11276 -0.11325 2.56429 D13 -1.93118 -0.00083 0.00000 -0.07307 -0.06803 -1.99921 D14 -3.12111 -0.00001 0.00000 -0.11459 -0.11649 3.04559 D15 -0.45877 0.00043 0.00000 -0.18845 -0.18937 -0.64814 D16 1.21570 -0.00077 0.00000 -0.14876 -0.14416 1.07155 D17 0.00337 0.00004 0.00000 -0.02834 -0.02880 -0.02543 D18 -2.63530 -0.00012 0.00000 0.03554 0.03349 -2.60181 D19 1.86736 -0.00073 0.00000 0.05686 0.05653 1.92389 D20 2.63324 0.00040 0.00000 0.01926 0.02090 2.65414 D21 -0.00543 0.00025 0.00000 0.08314 0.08319 0.07776 D22 -1.78596 -0.00037 0.00000 0.10446 0.10623 -1.67972 D23 -1.85757 0.00059 0.00000 0.11713 0.11607 -1.74150 D24 1.78695 0.00044 0.00000 0.18101 0.17836 1.96531 D25 0.00643 -0.00017 0.00000 0.20234 0.20140 0.20782 D26 1.18301 -0.00015 0.00000 -0.18697 -0.18766 0.99535 D27 -0.87464 -0.00004 0.00000 -0.17200 -0.17251 -1.04715 D28 -2.98508 -0.00031 0.00000 -0.16550 -0.16640 3.13171 D29 -0.92232 -0.00015 0.00000 -0.17455 -0.17361 -1.09594 D30 -2.97997 -0.00005 0.00000 -0.15958 -0.15846 -3.13843 D31 1.19277 -0.00031 0.00000 -0.15308 -0.15235 1.04042 D32 3.12773 0.00016 0.00000 -0.20998 -0.21042 2.91731 D33 1.07008 0.00027 0.00000 -0.19502 -0.19527 0.87481 D34 -1.04036 0.00000 0.00000 -0.18852 -0.18916 -1.22952 D35 -1.18691 0.00041 0.00000 -0.14483 -0.14510 -1.33200 D36 0.86732 0.00045 0.00000 -0.14205 -0.14213 0.72518 D37 2.97574 0.00072 0.00000 -0.14529 -0.14530 2.83044 D38 -3.12999 -0.00021 0.00000 -0.17707 -0.17726 2.97593 D39 -1.07577 -0.00017 0.00000 -0.17430 -0.17430 -1.25007 D40 1.03265 0.00010 0.00000 -0.17753 -0.17747 0.85519 D41 0.93850 -0.00053 0.00000 -0.13719 -0.13724 0.80126 D42 2.99272 -0.00048 0.00000 -0.13441 -0.13428 2.85844 D43 -1.18204 -0.00021 0.00000 -0.13765 -0.13745 -1.31949 D44 -1.02762 -0.00014 0.00000 -0.01527 -0.01785 -1.04547 D45 -3.04109 -0.00021 0.00000 -0.01580 -0.01857 -3.05965 D46 1.14117 -0.00047 0.00000 -0.01681 -0.02052 1.12066 D47 0.76483 0.00029 0.00000 -0.03901 -0.03874 0.72610 D48 -1.24863 0.00022 0.00000 -0.03954 -0.03945 -1.28809 D49 2.93363 -0.00003 0.00000 -0.04055 -0.04140 2.89222 D50 -2.75831 0.00028 0.00000 -0.07254 -0.07135 -2.82966 D51 1.51141 0.00021 0.00000 -0.07307 -0.07206 1.43935 D52 -0.58952 -0.00004 0.00000 -0.07407 -0.07401 -0.66353 D53 -1.20699 0.00087 0.00000 -0.00167 0.00155 -1.20543 D54 1.76599 0.00055 0.00000 -0.07602 -0.07459 1.69140 D55 -2.94715 0.00026 0.00000 -0.00127 0.00060 -2.94655 D56 0.02583 -0.00005 0.00000 -0.07561 -0.07554 -0.04972 D57 0.59582 0.00017 0.00000 0.03146 0.03231 0.62812 D58 -2.71439 -0.00014 0.00000 -0.04288 -0.04384 -2.75823 D59 -1.16907 0.00025 0.00000 0.01807 0.02060 -1.14848 D60 0.99396 0.00007 0.00000 0.03160 0.03287 1.02682 D61 3.00628 0.00009 0.00000 0.03154 0.03305 3.03933 D62 -2.97506 0.00028 0.00000 -0.00542 -0.00459 -2.97964 D63 -0.81203 0.00010 0.00000 0.00812 0.00768 -0.80435 D64 1.20030 0.00012 0.00000 0.00806 0.00787 1.20816 D65 0.55078 0.00013 0.00000 -0.06639 -0.06582 0.48496 D66 2.71381 -0.00005 0.00000 -0.05285 -0.05355 2.66026 D67 -1.55706 -0.00003 0.00000 -0.05292 -0.05336 -1.61042 D68 1.19092 -0.00052 0.00000 -0.00896 -0.01343 1.17749 D69 -1.77829 -0.00036 0.00000 0.06837 0.06524 -1.71305 D70 2.94795 -0.00018 0.00000 -0.02519 -0.02736 2.92059 D71 -0.02126 -0.00002 0.00000 0.05214 0.05132 0.03005 D72 -0.59573 0.00003 0.00000 0.02635 0.02626 -0.56947 D73 2.71824 0.00018 0.00000 0.10368 0.10493 2.82318 D74 0.02649 -0.00006 0.00000 0.08972 0.08898 0.11547 D75 -2.13881 0.00014 0.00000 0.08860 0.08882 -2.04999 D76 2.11743 0.00005 0.00000 0.08346 0.08351 2.20094 D77 2.19665 -0.00033 0.00000 0.09252 0.09146 2.28811 D78 0.03134 -0.00013 0.00000 0.09140 0.09130 0.12265 D79 -1.99560 -0.00022 0.00000 0.08627 0.08599 -1.90961 D80 -2.05532 -0.00023 0.00000 0.09305 0.09223 -1.96309 D81 2.06256 -0.00002 0.00000 0.09193 0.09207 2.15463 D82 0.03562 -0.00012 0.00000 0.08680 0.08675 0.12237 D83 0.00864 -0.00008 0.00000 -0.00578 -0.00667 0.00197 D84 -2.96504 0.00019 0.00000 0.06794 0.06868 -2.89637 D85 2.97868 -0.00023 0.00000 -0.08253 -0.08455 2.89413 D86 0.00500 0.00005 0.00000 -0.00881 -0.00920 -0.00420 Item Value Threshold Converged? Maximum Force 0.005939 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.501299 0.001800 NO RMS Displacement 0.115178 0.001200 NO Predicted change in Energy=-6.741758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460859 -1.182545 -0.913177 2 8 0 -2.276109 -0.134039 -0.430658 3 6 0 -1.616238 1.078559 -0.711485 4 8 0 -2.118142 2.087240 -0.243109 5 8 0 -1.841464 -2.316044 -0.671309 6 6 0 -0.299774 -0.577170 -1.619515 7 1 0 0.184673 -1.125496 -2.432201 8 6 0 -0.371927 0.783269 -1.485816 9 1 0 0.004018 1.480271 -2.244022 10 6 0 1.222062 1.361108 -0.192275 11 1 0 1.106727 2.444804 -0.358603 12 6 0 1.134841 -1.350785 -0.078133 13 1 0 0.904919 -2.425492 -0.144523 14 6 0 0.715809 0.839901 1.107794 15 1 0 -0.267224 1.314782 1.371584 16 1 0 1.446800 1.166636 1.899909 17 6 0 0.587480 -0.674072 1.133271 18 1 0 -0.484038 -0.978330 1.282998 19 1 0 1.158554 -1.063795 2.022854 20 6 0 2.167673 -0.764300 -0.808586 21 6 0 2.214144 0.636832 -0.870072 22 1 0 2.858359 1.131630 -1.610087 23 1 0 2.772539 -1.364689 -1.503161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413090 0.000000 3 C 2.275394 1.408789 0.000000 4 O 3.401839 2.234773 1.220131 0.000000 5 O 1.219910 2.237851 3.402304 4.432699 0.000000 6 C 1.487788 2.348542 2.301964 3.507141 2.509898 7 H 2.240193 3.323343 3.325959 4.518490 2.936558 8 C 2.319077 2.362355 1.495024 2.508770 3.525437 9 H 3.317771 3.330655 2.266114 2.979199 4.504580 10 C 3.766687 3.811757 2.899200 3.418598 4.810001 11 H 4.478584 4.254316 3.066870 3.246686 5.608502 12 C 2.731897 3.638589 3.724418 4.735940 3.184647 13 H 2.780765 3.930849 4.353855 5.432621 2.798589 14 C 3.593396 3.502423 2.967352 3.378176 4.434506 15 H 3.589087 3.063132 2.492953 2.574844 4.453599 16 H 4.678310 4.580758 4.026082 4.260146 5.436258 17 C 2.939760 3.307212 3.366187 4.103615 3.442724 18 H 2.412275 2.619344 3.080687 3.794340 2.729725 19 H 3.936458 4.322161 4.445870 5.079404 4.222174 20 C 3.654054 4.504138 4.209934 5.178731 4.301155 21 C 4.100932 4.577084 3.859029 4.611450 5.020652 22 H 4.949417 5.418093 4.564244 5.248559 5.903905 23 H 4.278191 5.305997 5.085035 6.117377 4.783939 6 7 8 9 10 6 C 0.000000 7 H 1.093530 0.000000 8 C 1.368897 2.202007 0.000000 9 H 2.171488 2.618791 1.096368 0.000000 10 C 2.847792 3.503804 2.132591 2.389036 0.000000 11 H 3.563773 4.230489 2.493537 2.387697 1.102436 12 C 2.243315 2.548570 2.967509 3.739614 2.715695 13 H 2.653899 2.728042 3.704802 4.524876 3.800157 14 C 3.236930 4.083681 2.813039 3.485884 1.489338 15 H 3.539381 4.541800 2.908299 3.629541 2.160040 16 H 4.298573 5.061029 3.862366 4.399108 2.113188 17 C 2.893863 3.616438 3.147050 4.048176 2.510323 18 H 2.935893 3.777769 3.283616 4.326984 3.249643 19 H 3.953528 4.560676 4.250269 5.100143 3.284963 20 C 2.604020 2.588219 3.050112 3.432198 2.406528 21 C 2.890545 3.108827 2.662396 2.735651 1.402929 22 H 3.590806 3.594313 3.251391 2.944603 2.177227 23 H 3.173772 2.759960 3.808109 4.038240 3.398878 11 12 13 14 15 11 H 0.000000 12 C 3.806041 0.000000 13 H 4.879174 1.101030 0.000000 14 C 2.208812 2.526087 3.502407 0.000000 15 H 2.481580 3.342561 4.202636 1.123144 0.000000 16 H 2.617296 3.216734 4.168539 1.126299 1.799708 17 C 3.496097 1.491658 2.191118 1.519616 2.177809 18 H 4.116216 2.147596 2.461970 2.185474 2.305042 19 H 4.240789 2.120630 2.572173 2.158105 2.848618 20 C 3.409757 1.394370 2.189768 2.890308 3.873558 21 C 2.180994 2.396390 3.408566 2.489618 3.412012 22 H 2.521676 3.388182 4.314733 3.473111 4.323560 23 H 4.312445 2.170934 2.541497 3.988414 4.968288 16 17 18 19 20 16 H 0.000000 17 C 2.171260 0.000000 18 H 2.951202 1.123896 0.000000 19 H 2.252337 1.126662 1.803552 0.000000 20 C 3.403545 2.505187 3.384096 3.020773 0.000000 21 C 2.922722 2.894458 3.811122 3.517872 1.403251 22 H 3.783358 3.992926 4.898315 4.572471 2.171175 23 H 4.443656 3.493166 4.303168 3.889508 1.099438 21 22 23 21 C 0.000000 22 H 1.098845 0.000000 23 H 2.172256 2.500082 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 1.380448 1.164649 -0.238678 2 8 0 2.115073 0.043758 0.209375 3 6 0 1.457159 -1.109332 -0.262028 4 8 0 1.882656 -2.177965 0.145030 5 8 0 1.762671 2.253091 0.158033 6 6 0 0.283185 0.676690 -1.116984 7 1 0 -0.101191 1.322286 -1.911508 8 6 0 0.306857 -0.691996 -1.120941 9 1 0 -0.006656 -1.293847 -1.982049 10 6 0 -1.425692 -1.341712 -0.060710 11 1 0 -1.321265 -2.406132 -0.328046 12 6 0 -1.282243 1.339396 0.346818 13 1 0 -1.019664 2.406330 0.417327 14 6 0 -1.042722 -0.974730 1.330975 15 1 0 -0.104300 -1.509003 1.639793 16 1 0 -1.859252 -1.354416 2.007484 17 6 0 -0.879519 0.523119 1.528574 18 1 0 0.178277 0.771896 1.815489 19 1 0 -1.528963 0.839969 2.392979 20 6 0 -2.249018 0.868092 -0.540586 21 6 0 -2.324274 -0.516828 -0.753767 22 1 0 -2.901316 -0.909923 -1.602270 23 1 0 -2.763959 1.557671 -1.224750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2169547 0.8920972 0.6849559 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 471.3684604165 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999347 -0.036057 -0.000901 0.002242 Ang= -4.14 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) = -0.454533837753E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-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 -0.004119024 0.001339406 -0.001912036 2 8 0.001324275 -0.000345363 0.001866724 3 6 0.003355371 0.003544012 0.007596458 4 8 -0.001785770 0.000156124 -0.003310791 5 8 -0.000353799 -0.000223361 -0.000764211 6 6 -0.003411074 -0.046050735 -0.005722429 7 1 0.003167741 -0.001369748 0.002820082 8 6 -0.006575561 0.033085606 -0.009036622 9 1 -0.000459052 0.004374108 0.003373663 10 6 0.015707452 -0.002903710 0.000200017 11 1 0.001200452 -0.000193459 0.000657353 12 6 0.009839907 0.006043669 0.000853733 13 1 0.000937511 -0.000349785 -0.002991665 14 6 -0.000733526 0.000966283 -0.001401253 15 1 -0.000407747 0.000198283 -0.000781352 16 1 -0.000079357 -0.000267060 0.000374291 17 6 0.002492662 -0.002204025 -0.000777980 18 1 -0.000262776 0.000734441 0.000670240 19 1 -0.000499000 -0.001092036 -0.000201956 20 6 -0.011402840 -0.001880066 0.002114384 21 6 -0.011796049 0.006345276 0.002628460 22 1 0.001723432 0.000412442 0.001679332 23 1 0.002136771 -0.000320301 0.002065558 ------------------------------------------------------------------- Cartesian Forces: Max 0.046050735 RMS 0.007911186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033685401 RMS 0.003463899 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05869 -0.00586 0.00243 0.00687 0.00918 Eigenvalues --- 0.01022 0.01294 0.01364 0.01622 0.01780 Eigenvalues --- 0.02031 0.02474 0.02525 0.02730 0.02925 Eigenvalues --- 0.03148 0.03209 0.03490 0.03553 0.03634 Eigenvalues --- 0.03716 0.03774 0.03842 0.04497 0.05265 Eigenvalues --- 0.06265 0.06728 0.06942 0.07183 0.07878 Eigenvalues --- 0.08194 0.09597 0.09622 0.10581 0.10655 Eigenvalues --- 0.12133 0.14446 0.15672 0.16672 0.21950 Eigenvalues --- 0.26703 0.27499 0.28655 0.29015 0.29907 Eigenvalues --- 0.31967 0.32140 0.32230 0.32531 0.32757 Eigenvalues --- 0.33595 0.34081 0.36323 0.36655 0.36892 Eigenvalues --- 0.38037 0.38793 0.40653 0.43082 0.57534 Eigenvalues --- 0.70317 1.18717 1.19394 Eigenvectors required to have negative eigenvalues: R11 R9 D20 R14 D72 1 0.57399 0.54542 0.14999 -0.13724 0.13027 D57 D22 D52 D65 R23 1 -0.12512 0.12397 0.12348 -0.12119 0.11695 RFO step: Lambda0=4.986284790D-04 Lambda=-1.25084754D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.704 Iteration 1 RMS(Cart)= 0.06670633 RMS(Int)= 0.00197334 Iteration 2 RMS(Cart)= 0.00253117 RMS(Int)= 0.00082075 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00082074 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67035 0.00416 0.00000 -0.00673 -0.00604 2.66431 R2 2.30530 0.00017 0.00000 0.00291 0.00291 2.30820 R3 2.81151 0.00025 0.00000 -0.00907 -0.00946 2.80205 R4 2.66223 0.00435 0.00000 -0.00002 0.00076 2.66299 R5 2.30571 -0.00041 0.00000 0.00192 0.00192 2.30763 R6 2.82519 -0.00019 0.00000 -0.01153 -0.01163 2.81356 R7 2.06647 -0.00001 0.00000 -0.00615 -0.00615 2.06032 R8 2.58684 0.03369 0.00000 0.14335 0.14153 2.72837 R9 4.23925 0.00069 0.00000 -0.14632 -0.14531 4.09394 R10 2.07183 0.00029 0.00000 -0.00686 -0.00686 2.06497 R11 4.03001 0.00575 0.00000 0.05351 0.05204 4.08205 R12 2.08330 -0.00041 0.00000 0.00034 0.00034 2.08365 R13 2.81444 -0.00104 0.00000 0.00063 0.00010 2.81454 R14 2.65115 -0.01047 0.00000 -0.01572 -0.01543 2.63573 R15 2.08065 0.00033 0.00000 0.00243 0.00243 2.08308 R16 2.81883 -0.00129 0.00000 -0.00429 -0.00396 2.81487 R17 2.63498 -0.00750 0.00000 -0.01503 -0.01435 2.62063 R18 2.12243 0.00026 0.00000 -0.00112 -0.00112 2.12131 R19 2.12840 0.00013 0.00000 0.00118 0.00118 2.12957 R20 2.87166 0.00139 0.00000 0.00620 0.00605 2.87771 R21 2.12386 0.00014 0.00000 0.00045 0.00045 2.12431 R22 2.12908 -0.00003 0.00000 -0.00036 -0.00036 2.12872 R23 2.65176 0.00502 0.00000 -0.01353 -0.01250 2.63926 R24 2.07764 0.00005 0.00000 0.00149 0.00149 2.07912 R25 2.07652 0.00007 0.00000 0.00186 0.00186 2.07838 A1 2.02833 0.00031 0.00000 -0.00661 -0.00636 2.02197 A2 1.88645 -0.00025 0.00000 0.02159 0.02035 1.90680 A3 2.36840 -0.00006 0.00000 -0.01504 -0.01483 2.35358 A4 1.87587 0.00724 0.00000 0.01366 0.01379 1.88967 A5 2.02904 0.00054 0.00000 -0.00868 -0.00882 2.02022 A6 1.89978 -0.00124 0.00000 0.01118 0.01012 1.90990 A7 2.35248 0.00079 0.00000 0.00065 0.00053 2.35301 A8 2.08809 0.00242 0.00000 0.06331 0.06034 2.14843 A9 1.89323 -0.00389 0.00000 -0.02941 -0.02883 1.86441 A10 1.60335 0.00584 0.00000 0.05984 0.05931 1.66266 A11 2.20715 0.00141 0.00000 -0.05045 -0.04912 2.15803 A12 1.62523 -0.00026 0.00000 0.05287 0.04933 1.67456 A13 1.88528 -0.00457 0.00000 -0.06281 -0.06350 1.82178 A14 1.86581 -0.00183 0.00000 -0.01475 -0.01529 1.85052 A15 2.11533 -0.00063 0.00000 -0.05781 -0.05685 2.05848 A16 1.82804 0.00249 0.00000 0.03774 0.03899 1.86703 A17 2.14861 0.00331 0.00000 0.06214 0.06206 2.21066 A18 1.86411 -0.00299 0.00000 0.01610 0.01385 1.87796 A19 1.56171 -0.00067 0.00000 -0.03215 -0.03124 1.53047 A20 1.66759 -0.00090 0.00000 0.04903 0.05010 1.71768 A21 1.75238 0.00141 0.00000 -0.03591 -0.03649 1.71589 A22 1.66657 -0.00002 0.00000 0.00647 0.00591 1.67248 A23 2.02656 0.00030 0.00000 0.01005 0.01036 2.03692 A24 2.10432 0.00133 0.00000 -0.01675 -0.01696 2.08736 A25 2.07309 -0.00180 0.00000 -0.00194 -0.00216 2.07093 A26 1.73314 -0.00361 0.00000 -0.06426 -0.06439 1.66875 A27 1.73847 0.00378 0.00000 0.04389 0.04456 1.78303 A28 1.53949 0.00010 0.00000 0.03498 0.03390 1.57339 A29 1.99892 0.00091 0.00000 -0.00269 -0.00224 1.99667 A30 2.13370 0.00164 0.00000 -0.00939 -0.00868 2.12502 A31 2.10183 -0.00265 0.00000 0.00714 0.00580 2.10763 A32 1.93325 -0.00058 0.00000 0.00407 0.00428 1.93753 A33 1.86688 -0.00033 0.00000 0.00345 0.00329 1.87018 A34 1.97360 0.00126 0.00000 -0.00836 -0.00854 1.96506 A35 1.85482 0.00037 0.00000 0.00130 0.00127 1.85609 A36 1.92132 0.00088 0.00000 0.00650 0.00631 1.92764 A37 1.90926 -0.00172 0.00000 -0.00671 -0.00639 1.90287 A38 1.99038 0.00060 0.00000 -0.00836 -0.00749 1.98288 A39 1.91264 0.00007 0.00000 0.01128 0.01084 1.92348 A40 1.87371 -0.00030 0.00000 -0.00109 -0.00118 1.87254 A41 1.93099 0.00037 0.00000 -0.00584 -0.00604 1.92495 A42 1.89131 -0.00067 0.00000 0.01123 0.01097 1.90228 A43 1.85920 -0.00017 0.00000 -0.00710 -0.00696 1.85224 A44 2.05721 0.00193 0.00000 -0.00530 -0.00504 2.05217 A45 2.10455 -0.00072 0.00000 0.00526 0.00458 2.10913 A46 2.09366 -0.00050 0.00000 0.00972 0.00928 2.10294 A47 2.06110 0.00175 0.00000 0.00256 0.00245 2.06355 A48 2.10305 -0.00067 0.00000 0.00492 0.00472 2.10776 A49 2.09270 -0.00045 0.00000 0.00159 0.00112 2.09382 D1 3.05821 -0.00149 0.00000 -0.01234 -0.01174 3.04646 D2 -0.08197 -0.00010 0.00000 0.02321 0.02425 -0.05772 D3 -2.64875 -0.00158 0.00000 -0.00507 -0.00307 -2.65182 D4 0.06767 -0.00149 0.00000 -0.05583 -0.05573 0.01194 D5 1.98239 -0.00482 0.00000 -0.10537 -0.10709 1.87531 D6 0.49466 0.00021 0.00000 0.04058 0.04261 0.53727 D7 -3.07211 0.00030 0.00000 -0.01018 -0.01005 -3.08216 D8 -1.15739 -0.00303 0.00000 -0.05972 -0.06140 -1.21879 D9 -3.01836 -0.00038 0.00000 -0.03472 -0.03301 -3.05138 D10 0.06719 0.00097 0.00000 0.01227 0.01360 0.08080 D11 -0.02517 -0.00157 0.00000 -0.04669 -0.04724 -0.07241 D12 2.56429 0.00088 0.00000 -0.04005 -0.03923 2.52506 D13 -1.99921 0.00145 0.00000 -0.07537 -0.07369 -2.07290 D14 3.04559 0.00011 0.00000 0.01239 0.01163 3.05722 D15 -0.64814 0.00256 0.00000 0.01903 0.01965 -0.62849 D16 1.07155 0.00313 0.00000 -0.01630 -0.01481 1.05673 D17 -0.02543 0.00177 0.00000 0.06114 0.06112 0.03569 D18 -2.60181 0.00086 0.00000 0.10221 0.10252 -2.49928 D19 1.92389 0.00244 0.00000 0.10465 0.10478 2.02868 D20 2.65414 0.00203 0.00000 0.04181 0.04202 2.69616 D21 0.07776 0.00112 0.00000 0.08288 0.08342 0.16119 D22 -1.67972 0.00270 0.00000 0.08532 0.08568 -1.59404 D23 -1.74150 -0.00154 0.00000 0.02943 0.02900 -1.71249 D24 1.96531 -0.00245 0.00000 0.07049 0.07041 2.03572 D25 0.20782 -0.00087 0.00000 0.07294 0.07267 0.28049 D26 0.99535 0.00385 0.00000 -0.03033 -0.02859 0.96676 D27 -1.04715 0.00287 0.00000 -0.02180 -0.01897 -1.06612 D28 3.13171 0.00530 0.00000 -0.03807 -0.03664 3.09506 D29 -1.09594 0.00097 0.00000 -0.10240 -0.10359 -1.19952 D30 -3.13843 -0.00002 0.00000 -0.09386 -0.09397 3.05079 D31 1.04042 0.00241 0.00000 -0.11014 -0.11164 0.92878 D32 2.91731 0.00111 0.00000 -0.04981 -0.05016 2.86715 D33 0.87481 0.00012 0.00000 -0.04128 -0.04054 0.83427 D34 -1.22952 0.00255 0.00000 -0.05755 -0.05822 -1.28774 D35 -1.33200 -0.00093 0.00000 -0.07552 -0.07542 -1.40742 D36 0.72518 -0.00057 0.00000 -0.05981 -0.06028 0.66490 D37 2.83044 -0.00213 0.00000 -0.06800 -0.06876 2.76167 D38 2.97593 0.00127 0.00000 -0.08228 -0.08211 2.89382 D39 -1.25007 0.00164 0.00000 -0.06658 -0.06698 -1.31704 D40 0.85519 0.00007 0.00000 -0.07476 -0.07546 0.77973 D41 0.80126 -0.00142 0.00000 -0.13992 -0.13950 0.66176 D42 2.85844 -0.00105 0.00000 -0.12422 -0.12437 2.73408 D43 -1.31949 -0.00262 0.00000 -0.13241 -0.13285 -1.45233 D44 -1.04547 0.00048 0.00000 -0.04710 -0.04770 -1.09318 D45 -3.05965 0.00053 0.00000 -0.05270 -0.05334 -3.11299 D46 1.12066 0.00213 0.00000 -0.04162 -0.04248 1.07817 D47 0.72610 0.00029 0.00000 -0.00713 -0.00705 0.71905 D48 -1.28809 0.00034 0.00000 -0.01272 -0.01268 -1.30077 D49 2.89222 0.00193 0.00000 -0.00165 -0.00182 2.89040 D50 -2.82966 0.00021 0.00000 -0.03253 -0.03236 -2.86201 D51 1.43935 0.00026 0.00000 -0.03813 -0.03799 1.40136 D52 -0.66353 0.00185 0.00000 -0.02705 -0.02713 -0.69066 D53 -1.20543 -0.00273 0.00000 0.04566 0.04648 -1.15896 D54 1.69140 0.00012 0.00000 0.08728 0.08813 1.77954 D55 -2.94655 -0.00192 0.00000 -0.01277 -0.01235 -2.95891 D56 -0.04972 0.00093 0.00000 0.02885 0.02930 -0.02041 D57 0.62812 -0.00154 0.00000 0.00710 0.00694 0.63506 D58 -2.75823 0.00131 0.00000 0.04872 0.04860 -2.70963 D59 -1.14848 -0.00305 0.00000 -0.07539 -0.07541 -1.22388 D60 1.02682 -0.00206 0.00000 -0.08042 -0.08045 0.94638 D61 3.03933 -0.00238 0.00000 -0.08359 -0.08373 2.95561 D62 -2.97964 -0.00117 0.00000 -0.02414 -0.02417 -3.00381 D63 -0.80435 -0.00018 0.00000 -0.02917 -0.02921 -0.83355 D64 1.20816 -0.00049 0.00000 -0.03233 -0.03248 1.17568 D65 0.48496 -0.00122 0.00000 -0.00642 -0.00634 0.47862 D66 2.66026 -0.00023 0.00000 -0.01145 -0.01138 2.64888 D67 -1.61042 -0.00054 0.00000 -0.01462 -0.01466 -1.62508 D68 1.17749 0.00523 0.00000 0.05396 0.05465 1.23214 D69 -1.71305 0.00215 0.00000 0.00967 0.01052 -1.70253 D70 2.92059 0.00114 0.00000 -0.00072 -0.00077 2.91982 D71 0.03005 -0.00193 0.00000 -0.04501 -0.04490 -0.01484 D72 -0.56947 0.00097 0.00000 -0.01824 -0.01843 -0.58790 D73 2.82318 -0.00211 0.00000 -0.06253 -0.06256 2.76062 D74 0.11547 -0.00053 0.00000 0.02695 0.02677 0.14225 D75 -2.04999 -0.00138 0.00000 0.02290 0.02278 -2.02721 D76 2.20094 -0.00099 0.00000 0.02814 0.02816 2.22910 D77 2.28811 0.00030 0.00000 0.03114 0.03092 2.31903 D78 0.12265 -0.00054 0.00000 0.02709 0.02693 0.14957 D79 -1.90961 -0.00016 0.00000 0.03232 0.03231 -1.87730 D80 -1.96309 0.00025 0.00000 0.03254 0.03234 -1.93076 D81 2.15463 -0.00059 0.00000 0.02849 0.02834 2.18297 D82 0.12237 -0.00021 0.00000 0.03372 0.03372 0.15609 D83 0.00197 0.00021 0.00000 0.01525 0.01585 0.01782 D84 -2.89637 -0.00259 0.00000 -0.02660 -0.02598 -2.92235 D85 2.89413 0.00323 0.00000 0.05860 0.05912 2.95325 D86 -0.00420 0.00043 0.00000 0.01676 0.01729 0.01309 Item Value Threshold Converged? Maximum Force 0.033685 0.000450 NO RMS Force 0.003464 0.000300 NO Maximum Displacement 0.241180 0.001800 NO RMS Displacement 0.066847 0.001200 NO Predicted change in Energy=-7.791077D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.489684 -1.253847 -0.987022 2 8 0 -2.292349 -0.225452 -0.452295 3 6 0 -1.627439 1.001366 -0.648848 4 8 0 -2.159409 1.979433 -0.147261 5 8 0 -1.888370 -2.392974 -0.798936 6 6 0 -0.291005 -0.657261 -1.624120 7 1 0 0.236659 -1.125511 -2.455389 8 6 0 -0.388255 0.771634 -1.441552 9 1 0 -0.086326 1.542561 -2.154701 10 6 0 1.273624 1.386859 -0.206317 11 1 0 1.213713 2.473314 -0.384622 12 6 0 1.092935 -1.303052 -0.087550 13 1 0 0.835261 -2.372825 -0.153077 14 6 0 0.762647 0.894244 1.103080 15 1 0 -0.187490 1.419837 1.387878 16 1 0 1.525780 1.173301 1.883917 17 6 0 0.561894 -0.615160 1.122243 18 1 0 -0.525688 -0.862033 1.263313 19 1 0 1.098595 -1.045078 2.014465 20 6 0 2.148489 -0.761289 -0.805496 21 6 0 2.235430 0.630842 -0.876198 22 1 0 2.921988 1.102636 -1.594303 23 1 0 2.771825 -1.393270 -1.455530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409894 0.000000 3 C 2.284584 1.409191 0.000000 4 O 3.407027 2.229852 1.221146 0.000000 5 O 1.221449 2.231930 3.407661 4.429005 0.000000 6 C 1.482780 2.359027 2.342702 3.553055 2.499040 7 H 2.269984 3.349384 3.355898 4.550744 2.977590 8 C 2.349961 2.366091 1.488870 2.504188 3.560624 9 H 3.339579 3.300091 2.221603 2.918621 4.535846 10 C 3.901115 3.921252 2.959833 3.484301 4.963521 11 H 4.643595 4.424974 3.210700 3.417340 5.785787 12 C 2.735214 3.571332 3.609133 4.621258 3.253026 13 H 2.711632 3.805613 4.206643 5.283014 2.799232 14 C 3.749109 3.606371 2.965340 3.358482 4.631560 15 H 3.805843 3.244016 2.529194 2.560911 4.713032 16 H 4.819374 4.689617 4.048118 4.284409 5.618936 17 C 3.010962 3.282947 3.247014 3.968507 3.585434 18 H 2.479277 2.543548 2.888334 3.568291 2.907499 19 H 3.968841 4.272609 4.325787 4.943210 4.319028 20 C 3.675849 4.486971 4.170027 5.148089 4.354155 21 C 4.176219 4.627496 3.887253 4.654531 5.114211 22 H 5.038318 5.500665 4.647734 5.355680 5.999287 23 H 4.289452 5.293028 5.073317 6.115863 4.811230 6 7 8 9 10 6 C 0.000000 7 H 1.090273 0.000000 8 C 1.443790 2.239986 0.000000 9 H 2.272142 2.704319 1.092736 0.000000 10 C 2.938820 3.527836 2.160127 2.381157 0.000000 11 H 3.687958 4.265472 2.564979 2.385284 1.102618 12 C 2.166422 2.524161 2.886446 3.709621 2.698589 13 H 2.524995 2.686030 3.611756 4.492892 3.785529 14 C 3.309829 4.125381 2.795489 3.428441 1.489391 15 H 3.660216 4.629189 2.909664 3.546147 2.162729 16 H 4.354077 5.077002 3.857928 4.364135 2.116192 17 C 2.876059 3.628455 3.065783 3.976722 2.505936 18 H 2.904182 3.805172 3.162918 4.202134 3.233396 19 H 3.914165 4.552910 4.177944 5.047956 3.298003 20 C 2.575286 2.551450 3.031417 3.481735 2.395610 21 C 2.932827 3.094140 2.687595 2.802919 1.394766 22 H 3.663531 3.594037 3.330256 3.091526 2.173567 23 H 3.154531 2.738336 3.830550 4.156558 3.396213 11 12 13 14 15 11 H 0.000000 12 C 3.789958 0.000000 13 H 4.866406 1.102318 0.000000 14 C 2.215893 2.520873 3.500992 0.000000 15 H 2.492979 3.351194 4.219579 1.122550 0.000000 16 H 2.633190 3.194740 4.147430 1.126922 1.800592 17 C 3.497740 1.489564 2.188734 1.522817 2.184800 18 H 4.106793 2.153896 2.478071 2.184031 2.310157 19 H 4.260042 2.117793 2.555483 2.168976 2.849988 20 C 3.393169 1.386776 2.178822 2.881668 3.876209 21 C 2.163390 2.380589 3.391960 2.481131 3.408679 22 H 2.502057 3.376844 4.302371 3.461511 4.320055 23 H 4.304072 2.167529 2.531046 3.976934 4.975549 16 17 18 19 20 16 H 0.000000 17 C 2.169751 0.000000 18 H 2.955716 1.124135 0.000000 19 H 2.262905 1.126471 1.798897 0.000000 20 C 3.370957 2.500963 3.382505 3.022415 0.000000 21 C 2.901051 2.889119 3.798678 3.529452 1.396634 22 H 3.748654 3.987542 4.890027 4.578279 2.166734 23 H 4.392246 3.483413 4.306729 3.868049 1.100224 21 22 23 21 C 0.000000 22 H 1.099831 0.000000 23 H 2.172643 2.504268 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 1.538214 1.071229 -0.214591 2 8 0 2.124993 -0.144395 0.192534 3 6 0 1.324743 -1.202328 -0.283068 4 8 0 1.655940 -2.321278 0.076735 5 8 0 2.065467 2.086646 0.213042 6 6 0 0.350148 0.783679 -1.053906 7 1 0 -0.009021 1.460843 -1.829240 8 6 0 0.228343 -0.653083 -1.127444 9 1 0 -0.092728 -1.237194 -1.993354 10 6 0 -1.633225 -1.200189 -0.178029 11 1 0 -1.703188 -2.237343 -0.545701 12 6 0 -1.099217 1.370484 0.445556 13 1 0 -0.691075 2.382796 0.599661 14 6 0 -1.213306 -1.019392 1.239458 15 1 0 -0.383570 -1.726633 1.506791 16 1 0 -2.092219 -1.303028 1.885225 17 6 0 -0.810444 0.415589 1.551714 18 1 0 0.277257 0.463032 1.831600 19 1 0 -1.381902 0.768261 2.456144 20 6 0 -2.129644 1.127566 -0.450189 21 6 0 -2.398486 -0.202331 -0.781376 22 1 0 -3.056252 -0.434536 -1.631700 23 1 0 -2.581254 1.948670 -1.026669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2256202 0.8786130 0.6732705 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 470.4160583173 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998139 -0.032762 -0.000908 0.051418 Ang= -6.99 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) = -0.463903409731E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-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 0.000290775 0.000793375 0.000698018 2 8 0.001417732 -0.001092326 0.001825148 3 6 0.001822491 -0.000636291 0.000673782 4 8 -0.000389069 -0.000023630 -0.001297155 5 8 -0.000400693 0.000554828 -0.001810375 6 6 -0.000626764 0.030700616 0.008823034 7 1 -0.000751353 -0.002801219 0.001238036 8 6 0.002260570 -0.022284337 -0.002255082 9 1 0.002263226 -0.002410894 -0.001460374 10 6 -0.006118173 0.001578764 0.001201994 11 1 -0.001238446 -0.000350310 0.000810388 12 6 -0.013722991 -0.006853489 0.001114562 13 1 0.002613513 -0.001996669 -0.000585536 14 6 0.000817835 -0.000780639 0.000866904 15 1 -0.000613696 -0.000152393 -0.001239822 16 1 -0.000428936 0.000134291 0.000181058 17 6 0.001153209 0.001088767 0.002059298 18 1 -0.000251841 0.000424913 -0.000799192 19 1 -0.000110578 0.000070341 -0.000027860 20 6 0.007811326 0.007526179 -0.006136917 21 6 0.002173264 -0.003983427 -0.006378933 22 1 0.000927310 0.000390366 0.001221998 23 1 0.001101287 0.000103187 0.001277027 ------------------------------------------------------------------- Cartesian Forces: Max 0.030700616 RMS 0.005507911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021305322 RMS 0.002338092 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06156 -0.00312 0.00292 0.00726 0.00926 Eigenvalues --- 0.01030 0.01275 0.01408 0.01574 0.01838 Eigenvalues --- 0.02046 0.02525 0.02676 0.02895 0.03061 Eigenvalues --- 0.03175 0.03271 0.03505 0.03576 0.03655 Eigenvalues --- 0.03747 0.03781 0.03870 0.04513 0.05308 Eigenvalues --- 0.06260 0.06722 0.06945 0.07184 0.08009 Eigenvalues --- 0.08220 0.09703 0.09783 0.10626 0.10673 Eigenvalues --- 0.12148 0.14466 0.15708 0.16785 0.23002 Eigenvalues --- 0.26844 0.27493 0.28724 0.29019 0.30363 Eigenvalues --- 0.31973 0.32140 0.32229 0.32541 0.32757 Eigenvalues --- 0.33618 0.35224 0.36444 0.36663 0.36909 Eigenvalues --- 0.38036 0.39131 0.40667 0.43793 0.58367 Eigenvalues --- 0.70447 1.18718 1.19412 Eigenvectors required to have negative eigenvalues: R9 R11 R14 D72 D18 1 0.56472 0.55102 -0.13797 0.13217 -0.13019 D20 D52 D57 R23 D73 1 0.13010 0.12958 -0.12316 0.11752 0.11445 RFO step: Lambda0=2.830441968D-04 Lambda=-4.97666541D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11062614 RMS(Int)= 0.00421120 Iteration 2 RMS(Cart)= 0.00558004 RMS(Int)= 0.00146440 Iteration 3 RMS(Cart)= 0.00000738 RMS(Int)= 0.00146439 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00146439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66431 -0.00355 0.00000 -0.00006 0.00037 2.66468 R2 2.30820 -0.00067 0.00000 -0.00091 -0.00091 2.30730 R3 2.80205 -0.00038 0.00000 0.00441 0.00469 2.80674 R4 2.66299 -0.00222 0.00000 -0.00025 -0.00026 2.66273 R5 2.30763 -0.00038 0.00000 -0.00064 -0.00064 2.30700 R6 2.81356 -0.00039 0.00000 -0.00031 -0.00074 2.81282 R7 2.06032 -0.00010 0.00000 0.00201 0.00201 2.06233 R8 2.72837 -0.02131 0.00000 -0.03050 -0.03134 2.69702 R9 4.09394 -0.00293 0.00000 0.00751 0.00753 4.10147 R10 2.06497 -0.00012 0.00000 0.00022 0.00022 2.06519 R11 4.08205 -0.00361 0.00000 -0.01776 -0.01821 4.06384 R12 2.08365 -0.00041 0.00000 0.00013 0.00013 2.08378 R13 2.81454 0.00017 0.00000 0.00020 0.00037 2.81491 R14 2.63573 0.00452 0.00000 0.00330 0.00334 2.63907 R15 2.08308 0.00136 0.00000 -0.00045 -0.00045 2.08262 R16 2.81487 0.00091 0.00000 0.00062 0.00034 2.81521 R17 2.62063 0.01027 0.00000 0.00757 0.00825 2.62887 R18 2.12131 0.00013 0.00000 0.00166 0.00166 2.12297 R19 2.12957 -0.00013 0.00000 -0.00073 -0.00073 2.12885 R20 2.87771 -0.00071 0.00000 -0.00142 -0.00153 2.87617 R21 2.12431 0.00005 0.00000 -0.00011 -0.00011 2.12420 R22 2.12872 -0.00010 0.00000 -0.00020 -0.00020 2.12852 R23 2.63926 -0.00431 0.00000 -0.00207 -0.00130 2.63796 R24 2.07912 -0.00019 0.00000 -0.00061 -0.00061 2.07851 R25 2.07838 -0.00005 0.00000 -0.00040 -0.00040 2.07798 A1 2.02197 0.00023 0.00000 0.00124 0.00109 2.02306 A2 1.90680 0.00033 0.00000 -0.00167 -0.00171 1.90509 A3 2.35358 -0.00054 0.00000 0.00139 0.00129 2.35487 A4 1.88967 -0.00450 0.00000 -0.00198 -0.00241 1.88725 A5 2.02022 -0.00012 0.00000 0.00313 0.00361 2.02383 A6 1.90990 0.00061 0.00000 -0.00217 -0.00316 1.90674 A7 2.35301 -0.00048 0.00000 -0.00094 -0.00044 2.35257 A8 2.14843 -0.00172 0.00000 -0.03002 -0.03010 2.11832 A9 1.86441 0.00236 0.00000 0.00206 0.00127 1.86567 A10 1.66266 -0.00238 0.00000 0.03947 0.04263 1.70529 A11 2.15803 -0.00061 0.00000 0.02267 0.02395 2.18198 A12 1.67456 -0.00107 0.00000 -0.06625 -0.06453 1.61003 A13 1.82178 0.00340 0.00000 0.04545 0.03877 1.86055 A14 1.85052 0.00127 0.00000 0.00828 0.00897 1.85949 A15 2.05848 0.00055 0.00000 0.03013 0.02971 2.08819 A16 1.86703 -0.00282 0.00000 -0.08144 -0.07936 1.78767 A17 2.21066 -0.00157 0.00000 -0.01369 -0.01437 2.19630 A18 1.87796 0.00218 0.00000 0.00763 0.00115 1.87912 A19 1.53047 -0.00018 0.00000 0.02456 0.02856 1.55903 A20 1.71768 0.00111 0.00000 -0.01699 -0.01426 1.70343 A21 1.71589 -0.00209 0.00000 0.02672 0.02472 1.74061 A22 1.67248 0.00046 0.00000 -0.02893 -0.03023 1.64224 A23 2.03692 -0.00042 0.00000 -0.00895 -0.00915 2.02777 A24 2.08736 -0.00134 0.00000 0.01018 0.01003 2.09739 A25 2.07093 0.00198 0.00000 0.00764 0.00809 2.07901 A26 1.66875 0.00286 0.00000 0.01902 0.02156 1.69032 A27 1.78303 -0.00354 0.00000 -0.02737 -0.02846 1.75457 A28 1.57339 0.00048 0.00000 0.02734 0.02542 1.59881 A29 1.99667 0.00082 0.00000 0.01461 0.01457 2.01124 A30 2.12502 -0.00106 0.00000 -0.00924 -0.00967 2.11535 A31 2.10763 0.00025 0.00000 -0.01282 -0.01233 2.09531 A32 1.93753 -0.00032 0.00000 -0.00865 -0.00803 1.92950 A33 1.87018 0.00014 0.00000 0.00021 0.00043 1.87060 A34 1.96506 -0.00013 0.00000 0.01231 0.01095 1.97601 A35 1.85609 0.00020 0.00000 0.00055 0.00033 1.85642 A36 1.92764 -0.00044 0.00000 -0.00318 -0.00374 1.92389 A37 1.90287 0.00061 0.00000 -0.00168 -0.00028 1.90258 A38 1.98288 -0.00039 0.00000 0.00238 0.00082 1.98370 A39 1.92348 -0.00050 0.00000 -0.00207 -0.00166 1.92182 A40 1.87254 0.00070 0.00000 0.00022 0.00079 1.87332 A41 1.92495 -0.00035 0.00000 -0.00074 -0.00098 1.92397 A42 1.90228 0.00046 0.00000 -0.00221 -0.00102 1.90126 A43 1.85224 0.00017 0.00000 0.00247 0.00223 1.85447 A44 2.05217 -0.00115 0.00000 0.00769 0.00708 2.05925 A45 2.10913 0.00095 0.00000 -0.00248 -0.00222 2.10691 A46 2.10294 0.00010 0.00000 -0.00263 -0.00260 2.10034 A47 2.06355 -0.00071 0.00000 0.00019 -0.00102 2.06253 A48 2.10776 0.00020 0.00000 -0.00203 -0.00139 2.10638 A49 2.09382 0.00049 0.00000 0.00324 0.00358 2.09739 D1 3.04646 0.00169 0.00000 0.05157 0.04953 3.09600 D2 -0.05772 0.00146 0.00000 0.03012 0.02876 -0.02896 D3 -2.65182 -0.00132 0.00000 0.00475 0.00424 -2.64758 D4 0.01194 -0.00126 0.00000 0.00255 0.00337 0.01531 D5 1.87531 0.00198 0.00000 0.06474 0.06029 1.93560 D6 0.53727 -0.00165 0.00000 -0.02246 -0.02212 0.51516 D7 -3.08216 -0.00159 0.00000 -0.02465 -0.02299 -3.10515 D8 -1.21879 0.00164 0.00000 0.03753 0.03393 -1.18486 D9 -3.05138 -0.00180 0.00000 -0.05272 -0.05047 -3.10184 D10 0.08080 -0.00113 0.00000 -0.05104 -0.04945 0.03135 D11 -0.07241 0.00003 0.00000 0.05152 0.05078 -0.02163 D12 2.52506 -0.00015 0.00000 0.08208 0.08293 2.60800 D13 -2.07290 -0.00177 0.00000 0.07607 0.08028 -1.99262 D14 3.05722 0.00089 0.00000 0.05368 0.05209 3.10931 D15 -0.62849 0.00071 0.00000 0.08425 0.08425 -0.54424 D16 1.05673 -0.00091 0.00000 0.07824 0.08159 1.13833 D17 0.03569 0.00068 0.00000 -0.03190 -0.03196 0.00373 D18 -2.49928 -0.00013 0.00000 -0.08511 -0.08563 -2.58491 D19 2.02868 -0.00094 0.00000 -0.11767 -0.11768 1.91100 D20 2.69616 0.00037 0.00000 -0.05220 -0.05176 2.64440 D21 0.16119 -0.00044 0.00000 -0.10541 -0.10542 0.05576 D22 -1.59404 -0.00126 0.00000 -0.13797 -0.13747 -1.73151 D23 -1.71249 0.00133 0.00000 -0.09167 -0.09363 -1.80613 D24 2.03572 0.00052 0.00000 -0.14488 -0.14730 1.88842 D25 0.28049 -0.00029 0.00000 -0.17744 -0.17935 0.10115 D26 0.96676 -0.00061 0.00000 0.14141 0.14060 1.10736 D27 -1.06612 -0.00153 0.00000 0.12656 0.12572 -0.94040 D28 3.09506 -0.00144 0.00000 0.13654 0.13619 -3.05194 D29 -1.19952 0.00178 0.00000 0.17669 0.17626 -1.02326 D30 3.05079 0.00087 0.00000 0.16185 0.16138 -3.07102 D31 0.92878 0.00096 0.00000 0.17182 0.17185 1.10063 D32 2.86715 0.00177 0.00000 0.16393 0.16470 3.03185 D33 0.83427 0.00085 0.00000 0.14908 0.14983 0.98410 D34 -1.28774 0.00095 0.00000 0.15905 0.16029 -1.12744 D35 -1.40742 0.00158 0.00000 0.14016 0.14026 -1.26716 D36 0.66490 0.00089 0.00000 0.13328 0.13316 0.79806 D37 2.76167 0.00261 0.00000 0.13998 0.13918 2.90085 D38 2.89382 0.00043 0.00000 0.16606 0.16579 3.05961 D39 -1.31704 -0.00025 0.00000 0.15918 0.15868 -1.15836 D40 0.77973 0.00147 0.00000 0.16588 0.16471 0.94444 D41 0.66176 0.00176 0.00000 0.17008 0.17002 0.83178 D42 2.73408 0.00107 0.00000 0.16320 0.16292 2.89699 D43 -1.45233 0.00279 0.00000 0.16990 0.16894 -1.28340 D44 -1.09318 0.00003 0.00000 0.05396 0.05220 -1.04097 D45 -3.11299 -0.00012 0.00000 0.05775 0.05578 -3.05721 D46 1.07817 -0.00089 0.00000 0.05237 0.04927 1.12744 D47 0.71905 0.00004 0.00000 0.04672 0.04678 0.76583 D48 -1.30077 -0.00012 0.00000 0.05051 0.05036 -1.25040 D49 2.89040 -0.00088 0.00000 0.04513 0.04385 2.93425 D50 -2.86201 0.00021 0.00000 0.07012 0.07087 -2.79114 D51 1.40136 0.00005 0.00000 0.07390 0.07445 1.47581 D52 -0.69066 -0.00071 0.00000 0.06852 0.06794 -0.62273 D53 -1.15896 0.00198 0.00000 -0.03201 -0.02868 -1.18764 D54 1.77954 0.00195 0.00000 -0.02384 -0.02165 1.75788 D55 -2.95891 0.00071 0.00000 0.00309 0.00425 -2.95465 D56 -0.02041 0.00068 0.00000 0.01126 0.01128 -0.00913 D57 0.63506 0.00027 0.00000 -0.01609 -0.01591 0.61915 D58 -2.70963 0.00024 0.00000 -0.00792 -0.00888 -2.71851 D59 -1.22388 0.00193 0.00000 0.04520 0.04803 -1.17586 D60 0.94638 0.00079 0.00000 0.04437 0.04605 0.99242 D61 2.95561 0.00112 0.00000 0.04635 0.04826 3.00386 D62 -3.00381 0.00020 0.00000 0.03278 0.03362 -2.97019 D63 -0.83355 -0.00094 0.00000 0.03195 0.03164 -0.80191 D64 1.17568 -0.00061 0.00000 0.03393 0.03385 1.20953 D65 0.47862 0.00035 0.00000 0.05702 0.05723 0.53585 D66 2.64888 -0.00079 0.00000 0.05619 0.05525 2.70413 D67 -1.62508 -0.00046 0.00000 0.05817 0.05747 -1.56761 D68 1.23214 -0.00408 0.00000 -0.02093 -0.02391 1.20823 D69 -1.70253 -0.00355 0.00000 -0.03457 -0.03622 -1.73875 D70 2.91982 -0.00049 0.00000 0.01784 0.01627 2.93609 D71 -0.01484 0.00004 0.00000 0.00420 0.00396 -0.01089 D72 -0.58790 -0.00025 0.00000 -0.00363 -0.00409 -0.59199 D73 2.76062 0.00028 0.00000 -0.01727 -0.01640 2.74422 D74 0.14225 -0.00058 0.00000 -0.08497 -0.08516 0.05709 D75 -2.02721 0.00065 0.00000 -0.08343 -0.08281 -2.11003 D76 2.22910 0.00038 0.00000 -0.08470 -0.08435 2.14474 D77 2.31903 -0.00143 0.00000 -0.08963 -0.09048 2.22855 D78 0.14957 -0.00021 0.00000 -0.08809 -0.08814 0.06143 D79 -1.87730 -0.00048 0.00000 -0.08937 -0.08968 -1.96698 D80 -1.93076 -0.00108 0.00000 -0.09177 -0.09238 -2.02314 D81 2.18297 0.00014 0.00000 -0.09023 -0.09003 2.09293 D82 0.15609 -0.00012 0.00000 -0.09151 -0.09157 0.06452 D83 0.01782 0.00023 0.00000 -0.01652 -0.01629 0.00153 D84 -2.92235 0.00029 0.00000 -0.02400 -0.02269 -2.94504 D85 2.95325 -0.00020 0.00000 -0.00292 -0.00398 2.94927 D86 0.01309 -0.00014 0.00000 -0.01040 -0.01038 0.00270 Item Value Threshold Converged? Maximum Force 0.021305 0.000450 NO RMS Force 0.002338 0.000300 NO Maximum Displacement 0.420565 0.001800 NO RMS Displacement 0.110809 0.001200 NO Predicted change in Energy=-3.871264D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532284 -1.166380 -0.863032 2 8 0 -2.277521 -0.063210 -0.398290 3 6 0 -1.582842 1.112643 -0.745025 4 8 0 -2.084960 2.160245 -0.369815 5 8 0 -1.984652 -2.267807 -0.592870 6 6 0 -0.324455 -0.674034 -1.573485 7 1 0 0.138690 -1.252480 -2.374678 8 6 0 -0.354720 0.751174 -1.504388 9 1 0 0.034290 1.436892 -2.261218 10 6 0 1.213652 1.373336 -0.171069 11 1 0 1.099585 2.461352 -0.309392 12 6 0 1.153138 -1.333768 -0.127063 13 1 0 0.960842 -2.414389 -0.226330 14 6 0 0.692822 0.815223 1.108037 15 1 0 -0.313056 1.253650 1.349045 16 1 0 1.390109 1.151859 1.926299 17 6 0 0.619354 -0.704998 1.113525 18 1 0 -0.437558 -1.042522 1.293993 19 1 0 1.227287 -1.097171 1.976840 20 6 0 2.179157 -0.716341 -0.835115 21 6 0 2.210905 0.679034 -0.859360 22 1 0 2.885562 1.204561 -1.550606 23 1 0 2.829480 -1.298594 -1.504325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410088 0.000000 3 C 2.282636 1.409054 0.000000 4 O 3.408101 2.231960 1.220809 0.000000 5 O 1.220969 2.232461 3.407645 4.434801 0.000000 6 C 1.485261 2.359800 2.337113 3.547018 2.501594 7 H 2.254915 3.340441 3.348618 4.539910 2.952001 8 C 2.339874 2.363015 1.488481 2.503291 3.549901 9 H 3.344564 3.326452 2.240334 2.931189 4.536994 10 C 3.803831 3.782008 2.866664 3.396993 4.864667 11 H 4.515938 4.217365 3.033844 3.199319 5.653125 12 C 2.789473 3.668420 3.721880 4.769941 3.306832 13 H 2.859824 4.005572 4.379421 5.497706 2.971830 14 C 3.572529 3.444358 2.949736 3.421871 4.423464 15 H 3.498050 2.940481 2.453033 2.629836 4.354989 16 H 4.657787 4.509060 3.996993 4.285451 5.424882 17 C 2.957904 3.330069 3.407006 4.209896 3.483533 18 H 2.422091 2.684834 3.180252 3.967355 2.730399 19 H 3.960416 4.358210 4.493179 5.204664 4.276723 20 C 3.738731 4.525415 4.184010 5.164682 4.450061 21 C 4.173372 4.572689 3.820158 4.570349 5.133965 22 H 5.060779 5.439900 4.541371 5.197470 6.057524 23 H 4.410638 5.369446 5.085193 6.115750 4.994597 6 7 8 9 10 6 C 0.000000 7 H 1.091336 0.000000 8 C 1.427203 2.239528 0.000000 9 H 2.248930 2.693788 1.092854 0.000000 10 C 2.919634 3.592540 2.150491 2.400761 0.000000 11 H 3.668305 4.356750 2.543172 2.448264 1.102689 12 C 2.170407 2.467284 2.918500 3.671920 2.708137 13 H 2.548657 2.577086 3.658542 4.453272 3.796554 14 C 3.231609 4.088002 2.815352 3.488841 1.489586 15 H 3.501039 4.511194 2.897636 3.631560 2.157755 16 H 4.303731 5.083828 3.869702 4.410759 2.116399 17 C 2.848114 3.563472 3.150035 4.039664 2.514526 18 H 2.893269 3.719583 3.324928 4.360007 3.272502 19 H 3.897660 4.488304 4.247125 5.079946 3.273699 20 C 2.610566 2.611744 3.003674 3.357177 2.395810 21 C 2.961219 3.212633 2.646449 2.697629 1.396536 22 H 3.719389 3.776434 3.272174 2.947660 2.174142 23 H 3.215924 2.828426 3.786909 3.983573 3.395244 11 12 13 14 15 11 H 0.000000 12 C 3.799874 0.000000 13 H 4.878421 1.102077 0.000000 14 C 2.210045 2.521016 3.504677 0.000000 15 H 2.490886 3.320143 4.190362 1.123429 0.000000 16 H 2.607200 3.232768 4.187625 1.126537 1.801209 17 C 3.504438 1.489744 2.198600 1.522005 2.182008 18 H 4.148589 2.152798 2.479702 2.182557 2.300204 19 H 4.231578 2.118462 2.580700 2.167423 2.879782 20 C 3.396997 1.391139 2.176759 2.886299 3.855197 21 C 2.171209 2.388829 3.395976 2.488729 3.402589 22 H 2.511941 3.386869 4.307558 3.468152 4.317585 23 H 4.307853 2.169841 2.523902 3.982206 4.952899 16 17 18 19 20 16 H 0.000000 17 C 2.168544 0.000000 18 H 2.924976 1.124080 0.000000 19 H 2.255482 1.126364 1.800272 0.000000 20 C 3.426102 2.496060 3.389203 2.993022 0.000000 21 C 2.942306 2.888054 3.822963 3.488042 1.395947 22 H 3.785238 3.984936 4.917749 4.526668 2.168133 23 H 4.454851 3.477090 4.309258 3.837461 1.099901 21 22 23 21 C 0.000000 22 H 1.099619 0.000000 23 H 2.170168 2.504211 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 1.450672 1.126899 -0.235587 2 8 0 2.102654 -0.032929 0.231389 3 6 0 1.402072 -1.155149 -0.253629 4 8 0 1.823489 -2.243691 0.103943 5 8 0 1.915227 2.189971 0.144980 6 6 0 0.302651 0.729908 -1.090248 7 1 0 -0.055012 1.373266 -1.895966 8 6 0 0.271387 -0.696862 -1.106332 9 1 0 -0.065287 -1.320167 -1.938481 10 6 0 -1.445917 -1.324775 0.025570 11 1 0 -1.360103 -2.407024 -0.167552 12 6 0 -1.286875 1.370028 0.241788 13 1 0 -1.044457 2.445031 0.228578 14 6 0 -1.035672 -0.864543 1.381575 15 1 0 -0.076659 -1.360021 1.692843 16 1 0 -1.824179 -1.216525 2.105076 17 6 0 -0.905167 0.648133 1.487782 18 1 0 0.140296 0.927795 1.791676 19 1 0 -1.581565 1.016519 2.309655 20 6 0 -2.259159 0.840129 -0.600316 21 6 0 -2.341533 -0.548792 -0.713372 22 1 0 -2.962686 -1.003494 -1.498596 23 1 0 -2.816062 1.487961 -1.293103 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201746 0.8822613 0.6760935 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 470.5869352710 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998141 0.046675 -0.000898 -0.039173 Ang= 6.99 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) = -0.497396361612E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-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 -0.000282660 0.000749042 -0.000365522 2 8 0.000938130 -0.000291698 0.001183222 3 6 0.000892229 -0.000658737 0.000331767 4 8 -0.000350358 0.000055065 -0.000739642 5 8 -0.000219908 0.000052861 -0.000896905 6 6 0.001515175 0.013019574 0.004392663 7 1 -0.000121782 -0.000913534 0.000521575 8 6 0.001829870 -0.010729859 0.000863289 9 1 0.000335893 -0.000961487 -0.000573462 10 6 -0.003844816 0.000057734 -0.000796410 11 1 -0.000167817 -0.000255148 0.000474289 12 6 -0.008386448 -0.002050284 -0.000068909 13 1 0.001155879 -0.000705505 -0.000463603 14 6 0.000535844 -0.000038968 0.000681488 15 1 -0.000156962 -0.000066373 -0.000515463 16 1 -0.000303667 0.000153292 0.000174045 17 6 0.000687577 -0.000020167 0.001194989 18 1 -0.000114867 0.000291875 -0.000086402 19 1 -0.000134789 -0.000185960 0.000001169 20 6 0.003859270 0.004672672 -0.003786618 21 6 0.000734903 -0.002403344 -0.003352063 22 1 0.000740493 0.000268745 0.000911239 23 1 0.000858810 -0.000039796 0.000915265 ------------------------------------------------------------------- Cartesian Forces: Max 0.013019574 RMS 0.002654087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009914481 RMS 0.001151366 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 11 12 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06230 0.00010 0.00320 0.00596 0.00989 Eigenvalues --- 0.01040 0.01164 0.01408 0.01501 0.01886 Eigenvalues --- 0.02091 0.02511 0.02673 0.02920 0.03071 Eigenvalues --- 0.03157 0.03293 0.03495 0.03585 0.03654 Eigenvalues --- 0.03764 0.03784 0.03897 0.04536 0.05399 Eigenvalues --- 0.06277 0.06740 0.06944 0.07186 0.08027 Eigenvalues --- 0.08216 0.09727 0.09814 0.10624 0.10688 Eigenvalues --- 0.12173 0.14484 0.15737 0.16800 0.23158 Eigenvalues --- 0.26885 0.27521 0.28792 0.29029 0.30433 Eigenvalues --- 0.31979 0.32140 0.32231 0.32564 0.32761 Eigenvalues --- 0.33645 0.35415 0.36505 0.36701 0.36915 Eigenvalues --- 0.38054 0.39228 0.40685 0.44051 0.58603 Eigenvalues --- 0.70656 1.18721 1.19416 Eigenvectors required to have negative eigenvalues: R9 R11 D72 D20 D18 1 0.57925 0.54593 0.13112 0.12923 -0.12832 R14 D52 R17 D73 D57 1 -0.12669 0.12211 -0.12208 0.12150 -0.12064 RFO step: Lambda0=2.698493412D-04 Lambda=-1.78084598D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02584162 RMS(Int)= 0.00074038 Iteration 2 RMS(Cart)= 0.00085579 RMS(Int)= 0.00022609 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00022609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66468 -0.00166 0.00000 -0.00333 -0.00350 2.66118 R2 2.30730 -0.00016 0.00000 -0.00112 -0.00112 2.30618 R3 2.80674 -0.00019 0.00000 0.00724 0.00703 2.81376 R4 2.66273 -0.00124 0.00000 0.00278 0.00288 2.66561 R5 2.30700 -0.00004 0.00000 -0.00088 -0.00088 2.30612 R6 2.81282 -0.00026 0.00000 -0.00005 0.00019 2.81301 R7 2.06233 0.00005 0.00000 0.00254 0.00254 2.06487 R8 2.69702 -0.00991 0.00000 -0.05114 -0.05123 2.64580 R9 4.10147 -0.00303 0.00000 0.00145 0.00142 4.10290 R10 2.06519 -0.00009 0.00000 -0.00072 -0.00072 2.06447 R11 4.06384 -0.00259 0.00000 0.07412 0.07409 4.13793 R12 2.08378 -0.00029 0.00000 -0.00249 -0.00249 2.08129 R13 2.81491 0.00033 0.00000 0.00277 0.00271 2.81762 R14 2.63907 0.00202 0.00000 -0.01231 -0.01211 2.62696 R15 2.08262 0.00053 0.00000 0.00227 0.00227 2.08490 R16 2.81521 0.00053 0.00000 -0.00131 -0.00135 2.81385 R17 2.62887 0.00552 0.00000 0.02009 0.02012 2.64899 R18 2.12297 0.00000 0.00000 0.00048 0.00048 2.12346 R19 2.12885 -0.00002 0.00000 -0.00052 -0.00052 2.12833 R20 2.87617 -0.00024 0.00000 0.00134 0.00121 2.87738 R21 2.12420 0.00001 0.00000 0.00083 0.00083 2.12504 R22 2.12852 -0.00001 0.00000 -0.00131 -0.00131 2.12721 R23 2.63796 -0.00294 0.00000 0.00178 0.00203 2.63998 R24 2.07851 -0.00003 0.00000 -0.00134 -0.00134 2.07717 R25 2.07798 0.00001 0.00000 -0.00029 -0.00029 2.07769 A1 2.02306 0.00015 0.00000 0.00774 0.00816 2.03122 A2 1.90509 0.00022 0.00000 -0.00295 -0.00399 1.90110 A3 2.35487 -0.00037 0.00000 -0.00442 -0.00401 2.35086 A4 1.88725 -0.00216 0.00000 -0.00596 -0.00697 1.88029 A5 2.02383 -0.00009 0.00000 0.00145 0.00148 2.02531 A6 1.90674 0.00035 0.00000 -0.00340 -0.00382 1.90292 A7 2.35257 -0.00026 0.00000 0.00220 0.00223 2.35481 A8 2.11832 -0.00069 0.00000 -0.02162 -0.02163 2.09670 A9 1.86567 0.00099 0.00000 0.00596 0.00534 1.87101 A10 1.70529 -0.00095 0.00000 0.01760 0.01764 1.72293 A11 2.18198 -0.00038 0.00000 0.02892 0.02905 2.21102 A12 1.61003 -0.00043 0.00000 -0.05476 -0.05462 1.55541 A13 1.86055 0.00146 0.00000 0.01490 0.01479 1.87534 A14 1.85949 0.00062 0.00000 0.00855 0.00809 1.86758 A15 2.08819 0.00003 0.00000 0.00798 0.00731 2.09550 A16 1.78767 -0.00113 0.00000 -0.02738 -0.02715 1.76053 A17 2.19630 -0.00065 0.00000 0.01098 0.01068 2.20698 A18 1.87912 0.00106 0.00000 -0.00204 -0.00213 1.87699 A19 1.55903 -0.00005 0.00000 -0.02073 -0.02058 1.53845 A20 1.70343 0.00082 0.00000 0.00285 0.00290 1.70633 A21 1.74061 -0.00100 0.00000 -0.01325 -0.01328 1.72733 A22 1.64224 0.00016 0.00000 -0.01543 -0.01537 1.62687 A23 2.02777 -0.00035 0.00000 -0.00384 -0.00402 2.02376 A24 2.09739 -0.00078 0.00000 0.00732 0.00721 2.10460 A25 2.07901 0.00114 0.00000 0.00753 0.00742 2.08643 A26 1.69032 0.00111 0.00000 0.02120 0.02138 1.71170 A27 1.75457 -0.00103 0.00000 -0.01411 -0.01399 1.74059 A28 1.59881 0.00001 0.00000 0.00746 0.00734 1.60615 A29 2.01124 0.00024 0.00000 0.02339 0.02329 2.03453 A30 2.11535 -0.00063 0.00000 -0.02546 -0.02550 2.08985 A31 2.09531 0.00034 0.00000 -0.00415 -0.00416 2.09115 A32 1.92950 -0.00007 0.00000 -0.00741 -0.00747 1.92203 A33 1.87060 0.00007 0.00000 -0.00029 -0.00028 1.87033 A34 1.97601 -0.00016 0.00000 0.00677 0.00680 1.98281 A35 1.85642 0.00000 0.00000 0.00109 0.00109 1.85751 A36 1.92389 -0.00024 0.00000 -0.00268 -0.00265 1.92125 A37 1.90258 0.00042 0.00000 0.00244 0.00239 1.90497 A38 1.98370 -0.00056 0.00000 -0.00126 -0.00125 1.98245 A39 1.92182 0.00007 0.00000 0.00227 0.00226 1.92409 A40 1.87332 0.00034 0.00000 0.00404 0.00395 1.87727 A41 1.92397 -0.00018 0.00000 -0.01165 -0.01167 1.91231 A42 1.90126 0.00046 0.00000 0.01065 0.01065 1.91190 A43 1.85447 -0.00008 0.00000 -0.00361 -0.00357 1.85090 A44 2.05925 -0.00070 0.00000 0.00571 0.00557 2.06482 A45 2.10691 0.00053 0.00000 0.00093 0.00045 2.10736 A46 2.10034 0.00016 0.00000 0.00193 0.00144 2.10178 A47 2.06253 -0.00032 0.00000 -0.00081 -0.00105 2.06149 A48 2.10638 0.00010 0.00000 0.00542 0.00458 2.11096 A49 2.09739 0.00024 0.00000 0.00674 0.00590 2.10329 D1 3.09600 0.00089 0.00000 0.09887 0.09865 -3.08854 D2 -0.02896 0.00087 0.00000 0.08021 0.07982 0.05086 D3 -2.64758 -0.00056 0.00000 -0.10959 -0.10922 -2.75679 D4 0.01531 -0.00076 0.00000 -0.07495 -0.07522 -0.05991 D5 1.93560 0.00071 0.00000 -0.05084 -0.05105 1.88455 D6 0.51516 -0.00060 0.00000 -0.13347 -0.13312 0.38203 D7 -3.10515 -0.00080 0.00000 -0.09883 -0.09912 3.07892 D8 -1.18486 0.00066 0.00000 -0.07473 -0.07496 -1.25981 D9 -3.10184 -0.00099 0.00000 -0.07923 -0.07916 3.10218 D10 0.03135 -0.00062 0.00000 -0.05510 -0.05519 -0.02384 D11 -0.02163 0.00009 0.00000 0.00781 0.00787 -0.01376 D12 2.60800 -0.00011 0.00000 0.05698 0.05719 2.66519 D13 -1.99262 -0.00084 0.00000 0.01833 0.01859 -1.97403 D14 3.10931 0.00056 0.00000 0.03837 0.03828 -3.13559 D15 -0.54424 0.00036 0.00000 0.08754 0.08759 -0.45665 D16 1.13833 -0.00037 0.00000 0.04889 0.04899 1.18732 D17 0.00373 0.00040 0.00000 0.03976 0.03982 0.04355 D18 -2.58491 0.00032 0.00000 -0.01216 -0.01223 -2.59714 D19 1.91100 -0.00016 0.00000 0.01165 0.01172 1.92273 D20 2.64440 0.00010 0.00000 0.05799 0.05830 2.70270 D21 0.05576 0.00002 0.00000 0.00608 0.00625 0.06201 D22 -1.73151 -0.00045 0.00000 0.02989 0.03020 -1.70131 D23 -1.80613 0.00051 0.00000 0.01217 0.01213 -1.79400 D24 1.88842 0.00044 0.00000 -0.03974 -0.03992 1.84850 D25 0.10115 -0.00004 0.00000 -0.01594 -0.01597 0.08518 D26 1.10736 -0.00025 0.00000 0.02962 0.02962 1.13698 D27 -0.94040 -0.00057 0.00000 0.00273 0.00287 -0.93753 D28 -3.05194 -0.00077 0.00000 0.00728 0.00747 -3.04446 D29 -1.02326 0.00066 0.00000 0.05940 0.05942 -0.96385 D30 -3.07102 0.00034 0.00000 0.03251 0.03266 -3.03835 D31 1.10063 0.00014 0.00000 0.03707 0.03727 1.13790 D32 3.03185 0.00083 0.00000 0.04628 0.04612 3.07797 D33 0.98410 0.00052 0.00000 0.01939 0.01937 1.00347 D34 -1.12744 0.00032 0.00000 0.02394 0.02398 -1.10347 D35 -1.26716 0.00073 0.00000 0.02233 0.02214 -1.24502 D36 0.79806 0.00033 0.00000 0.01584 0.01551 0.81356 D37 2.90085 0.00136 0.00000 0.01745 0.01734 2.91819 D38 3.05961 0.00014 0.00000 0.02543 0.02549 3.08510 D39 -1.15836 -0.00025 0.00000 0.01895 0.01886 -1.13950 D40 0.94444 0.00077 0.00000 0.02055 0.02069 0.96513 D41 0.83178 0.00061 0.00000 0.02226 0.02241 0.85419 D42 2.89699 0.00021 0.00000 0.01577 0.01578 2.91278 D43 -1.28340 0.00124 0.00000 0.01738 0.01762 -1.26578 D44 -1.04097 -0.00014 0.00000 -0.01202 -0.01204 -1.05302 D45 -3.05721 -0.00015 0.00000 -0.00928 -0.00931 -3.06652 D46 1.12744 -0.00063 0.00000 -0.01625 -0.01627 1.11117 D47 0.76583 0.00015 0.00000 -0.01711 -0.01705 0.74878 D48 -1.25040 0.00014 0.00000 -0.01438 -0.01432 -1.26473 D49 2.93425 -0.00034 0.00000 -0.02134 -0.02128 2.91297 D50 -2.79114 -0.00005 0.00000 0.01199 0.01203 -2.77911 D51 1.47581 -0.00006 0.00000 0.01472 0.01476 1.49057 D52 -0.62273 -0.00053 0.00000 0.00776 0.00780 -0.61493 D53 -1.18764 0.00112 0.00000 -0.00718 -0.00705 -1.19468 D54 1.75788 0.00129 0.00000 0.05871 0.05879 1.81667 D55 -2.95465 0.00022 0.00000 -0.00254 -0.00238 -2.95703 D56 -0.00913 0.00038 0.00000 0.06335 0.06346 0.05432 D57 0.61915 0.00029 0.00000 -0.03014 -0.03014 0.58901 D58 -2.71851 0.00045 0.00000 0.03575 0.03569 -2.68282 D59 -1.17586 0.00086 0.00000 -0.01653 -0.01645 -1.19231 D60 0.99242 0.00026 0.00000 -0.03106 -0.03097 0.96145 D61 3.00386 0.00039 0.00000 -0.03192 -0.03184 2.97203 D62 -2.97019 0.00007 0.00000 -0.04035 -0.04049 -3.01068 D63 -0.80191 -0.00054 0.00000 -0.05488 -0.05501 -0.85692 D64 1.20953 -0.00040 0.00000 -0.05575 -0.05587 1.15366 D65 0.53585 0.00033 0.00000 -0.01741 -0.01734 0.51852 D66 2.70413 -0.00027 0.00000 -0.03194 -0.03186 2.67228 D67 -1.56761 -0.00014 0.00000 -0.03280 -0.03272 -1.60033 D68 1.20823 -0.00159 0.00000 -0.01584 -0.01576 1.19246 D69 -1.73875 -0.00149 0.00000 -0.06553 -0.06540 -1.80415 D70 2.93609 -0.00036 0.00000 0.01053 0.01024 2.94633 D71 -0.01089 -0.00026 0.00000 -0.03915 -0.03940 -0.05029 D72 -0.59199 -0.00044 0.00000 -0.00318 -0.00318 -0.59517 D73 2.74422 -0.00034 0.00000 -0.05287 -0.05281 2.69140 D74 0.05709 -0.00024 0.00000 0.00837 0.00847 0.06556 D75 -2.11003 0.00022 0.00000 0.01538 0.01541 -2.09462 D76 2.14474 0.00015 0.00000 0.02013 0.02020 2.16494 D77 2.22855 -0.00064 0.00000 0.00156 0.00162 2.23017 D78 0.06143 -0.00017 0.00000 0.00857 0.00855 0.06999 D79 -1.96698 -0.00024 0.00000 0.01331 0.01334 -1.95363 D80 -2.02314 -0.00052 0.00000 0.00277 0.00282 -2.02032 D81 2.09293 -0.00005 0.00000 0.00978 0.00976 2.10269 D82 0.06452 -0.00012 0.00000 0.01453 0.01455 0.07906 D83 0.00153 0.00018 0.00000 0.02596 0.02597 0.02750 D84 -2.94504 0.00004 0.00000 -0.03943 -0.03941 -2.98444 D85 2.94927 0.00013 0.00000 0.07533 0.07533 3.02460 D86 0.00270 -0.00002 0.00000 0.00994 0.00995 0.01265 Item Value Threshold Converged? Maximum Force 0.009914 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.128192 0.001800 NO RMS Displacement 0.025856 0.001200 NO Predicted change in Energy=-9.075522D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558002 -1.161970 -0.854276 2 8 0 -2.258002 -0.058006 -0.330453 3 6 0 -1.577604 1.111161 -0.730259 4 8 0 -2.083984 2.168321 -0.390799 5 8 0 -2.047162 -2.261080 -0.649342 6 6 0 -0.342129 -0.671980 -1.560408 7 1 0 0.135501 -1.290706 -2.323952 8 6 0 -0.373630 0.727084 -1.516900 9 1 0 0.028900 1.409094 -2.269446 10 6 0 1.224979 1.381765 -0.171309 11 1 0 1.095533 2.467477 -0.303590 12 6 0 1.155578 -1.334108 -0.134788 13 1 0 1.003347 -2.421376 -0.243872 14 6 0 0.702709 0.812969 1.104169 15 1 0 -0.302506 1.255393 1.341806 16 1 0 1.398686 1.144222 1.925360 17 6 0 0.617984 -0.707316 1.104295 18 1 0 -0.447872 -1.025103 1.270161 19 1 0 1.203784 -1.117047 1.973835 20 6 0 2.184345 -0.701172 -0.846151 21 6 0 2.206615 0.695334 -0.876758 22 1 0 2.903586 1.228079 -1.539512 23 1 0 2.872168 -1.282760 -1.476132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408235 0.000000 3 C 2.276596 1.410580 0.000000 4 O 3.403278 2.233932 1.220344 0.000000 5 O 1.220377 2.235996 3.405736 4.437093 0.000000 6 C 1.488979 2.358033 2.322743 3.531196 2.502483 7 H 2.245991 3.349992 3.353141 4.541812 2.917185 8 C 2.326013 2.361119 1.488581 2.504112 3.533058 9 H 3.336365 3.337962 2.244708 2.927458 4.517184 10 C 3.831711 3.772190 2.870561 3.408237 4.919933 11 H 4.529612 4.198211 3.027755 3.194749 5.688174 12 C 2.812616 3.649555 3.715402 4.777793 3.373661 13 H 2.918767 4.028574 4.401896 5.533399 3.081510 14 C 3.584229 3.403314 2.941746 3.440576 4.481782 15 H 3.498956 2.888847 2.437239 2.647456 4.401600 16 H 4.667643 4.461548 3.988948 4.306084 5.486259 17 C 2.962705 3.278933 3.390140 4.219624 3.548581 18 H 2.400907 2.602655 3.137132 3.953935 2.787447 19 H 3.953187 4.291302 4.473606 5.214839 4.331110 20 C 3.770618 4.518191 4.177349 5.163329 4.514167 21 C 4.197907 4.560567 3.809815 4.562355 5.185241 22 H 5.107607 5.455073 4.555175 5.203791 6.121809 23 H 4.475231 5.397337 5.107607 6.136069 5.083355 6 7 8 9 10 6 C 0.000000 7 H 1.092682 0.000000 8 C 1.400095 2.232045 0.000000 9 H 2.229634 2.702454 1.092470 0.000000 10 C 2.933136 3.600408 2.189697 2.415270 0.000000 11 H 3.674595 4.373496 2.580606 2.474362 1.101374 12 C 2.171159 2.415550 2.915000 3.653947 2.717005 13 H 2.569816 2.521567 3.664623 4.441283 3.810284 14 C 3.224396 4.061920 2.834764 3.491513 1.491019 15 H 3.484133 4.484670 2.907984 3.629682 2.153763 16 H 4.298790 5.057782 3.894132 4.420731 2.117220 17 C 2.832615 3.510843 3.148249 4.025959 2.521878 18 H 2.854470 3.650825 3.292929 4.322203 3.266386 19 H 3.883143 4.431970 4.251386 5.076138 3.293350 20 C 2.625659 2.594072 3.005504 3.335407 2.390486 21 C 2.972039 3.213758 2.658656 2.681693 1.390129 22 H 3.761027 3.823862 3.315366 2.971429 2.171019 23 H 3.272897 2.864997 3.817897 3.994947 3.393448 11 12 13 14 15 11 H 0.000000 12 C 3.805804 0.000000 13 H 4.890086 1.103279 0.000000 14 C 2.207599 2.519930 3.516900 0.000000 15 H 2.476083 3.318412 4.211681 1.123684 0.000000 16 H 2.609812 3.231939 4.192296 1.126262 1.801929 17 C 3.505639 1.489028 2.214511 1.522644 2.180812 18 H 4.130000 2.154163 2.519506 2.174832 2.286247 19 H 4.248199 2.120313 2.580634 2.175398 2.880424 20 C 3.394145 1.401787 2.171773 2.879517 3.847042 21 C 2.168759 2.402880 3.400335 2.489909 3.395789 22 H 2.516479 3.404935 4.313712 3.464856 4.310657 23 H 4.312258 2.179110 2.511454 3.969457 4.945862 16 17 18 19 20 16 H 0.000000 17 C 2.170677 0.000000 18 H 2.923188 1.124521 0.000000 19 H 2.270170 1.125673 1.797659 0.000000 20 C 3.421112 2.501553 3.392974 3.014427 0.000000 21 C 2.950613 2.900991 3.823018 3.523674 1.397019 22 H 3.778504 3.994928 4.919691 4.553301 2.172571 23 H 4.430749 3.474347 4.316385 3.835784 1.099191 21 22 23 21 C 0.000000 22 H 1.099467 0.000000 23 H 2.171420 2.511835 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 1.489766 1.097578 -0.220875 2 8 0 2.071000 -0.078209 0.291783 3 6 0 1.368467 -1.175616 -0.248477 4 8 0 1.778217 -2.281314 0.065812 5 8 0 2.017616 2.149160 0.102960 6 6 0 0.323932 0.729139 -1.070664 7 1 0 -0.040106 1.422304 -1.832867 8 6 0 0.271830 -0.669171 -1.118406 9 1 0 -0.092221 -1.277113 -1.949890 10 6 0 -1.486446 -1.303485 0.022158 11 1 0 -1.406142 -2.385020 -0.169828 12 6 0 -1.267568 1.395307 0.247396 13 1 0 -1.044071 2.475510 0.226530 14 6 0 -1.061545 -0.847916 1.376800 15 1 0 -0.111384 -1.366328 1.678645 16 1 0 -1.852924 -1.184561 2.104025 17 6 0 -0.891435 0.661173 1.487063 18 1 0 0.169048 0.900632 1.774436 19 1 0 -1.536243 1.052768 2.322537 20 6 0 -2.255078 0.873046 -0.599406 21 6 0 -2.353127 -0.514794 -0.725697 22 1 0 -3.010144 -0.961066 -1.485959 23 1 0 -2.843248 1.534221 -1.251422 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2223831 0.8763066 0.6725300 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 470.3124405781 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.001906 -0.000007 0.010631 Ang= -1.24 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) = -0.498745338174E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-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 0.001147745 -0.001240861 0.001825426 2 8 -0.000904862 0.000600862 -0.000495238 3 6 -0.001381310 0.000876405 -0.000611603 4 8 0.000257936 0.000092212 0.000502550 5 8 -0.000094678 0.000191062 0.000234415 6 6 -0.001568888 -0.007443298 -0.002910043 7 1 -0.000474285 0.000434377 -0.000983966 8 6 -0.000412654 0.006621048 -0.000990635 9 1 0.000938830 0.000157675 0.000323743 10 6 -0.000490121 0.000384910 0.002965058 11 1 -0.000343255 0.000284807 -0.000075002 12 6 0.010064053 0.003953016 -0.004325390 13 1 -0.000723584 0.001048550 0.000822595 14 6 0.000342377 0.000030492 -0.001036125 15 1 -0.000124440 -0.000184480 0.000111065 16 1 -0.000103921 0.000051206 -0.000007761 17 6 -0.001111055 0.000107068 -0.000715467 18 1 0.000087422 -0.000532901 0.000134085 19 1 0.000556202 0.000527425 -0.000128440 20 6 -0.005521200 -0.005672269 0.005849632 21 6 0.001732736 0.000095062 0.001410417 22 1 -0.000817258 -0.000234759 -0.001023019 23 1 -0.001055789 -0.000147608 -0.000876295 ------------------------------------------------------------------- Cartesian Forces: Max 0.010064053 RMS 0.002351694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008722195 RMS 0.001009804 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 11 16 17 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 --- -0.06256 -0.00264 0.00310 0.00638 0.00984 Eigenvalues --- 0.01041 0.01307 0.01410 0.01662 0.01913 Eigenvalues --- 0.02077 0.02588 0.02661 0.02922 0.03081 Eigenvalues --- 0.03163 0.03300 0.03555 0.03583 0.03688 Eigenvalues --- 0.03757 0.03767 0.03932 0.04519 0.05429 Eigenvalues --- 0.06267 0.06730 0.06944 0.07186 0.08057 Eigenvalues --- 0.08201 0.09819 0.09981 0.10648 0.10684 Eigenvalues --- 0.12131 0.14478 0.15720 0.16799 0.23209 Eigenvalues --- 0.26876 0.27530 0.29019 0.29156 0.30466 Eigenvalues --- 0.31982 0.32140 0.32231 0.32573 0.32760 Eigenvalues --- 0.33722 0.35523 0.36512 0.36707 0.36907 Eigenvalues --- 0.38102 0.39286 0.40677 0.44354 0.58824 Eigenvalues --- 0.70684 1.18719 1.19418 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D6 D72 1 -0.57150 -0.55365 -0.14456 0.13242 -0.12779 R14 D18 D57 R8 D3 1 0.12690 0.12485 0.12375 0.12260 0.12256 RFO step: Lambda0=1.126071093D-04 Lambda=-2.66907758D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07641371 RMS(Int)= 0.00267025 Iteration 2 RMS(Cart)= 0.00337288 RMS(Int)= 0.00054119 Iteration 3 RMS(Cart)= 0.00000591 RMS(Int)= 0.00054117 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66118 0.00164 0.00000 -0.00082 -0.00065 2.66053 R2 2.30618 -0.00009 0.00000 0.00030 0.00030 2.30648 R3 2.81376 0.00056 0.00000 0.00091 0.00062 2.81438 R4 2.66561 0.00079 0.00000 -0.00082 -0.00042 2.66519 R5 2.30612 0.00011 0.00000 0.00032 0.00032 2.30644 R6 2.81301 0.00070 0.00000 -0.00132 -0.00123 2.81178 R7 2.06487 0.00023 0.00000 0.00149 0.00149 2.06636 R8 2.64580 0.00563 0.00000 0.00052 -0.00019 2.64561 R9 4.10290 0.00234 0.00000 -0.01361 -0.01372 4.08917 R10 2.06447 0.00022 0.00000 -0.00137 -0.00137 2.06310 R11 4.13793 0.00078 0.00000 0.02234 0.02223 4.16016 R12 2.08129 0.00033 0.00000 0.00037 0.00037 2.08166 R13 2.81762 -0.00149 0.00000 0.00421 0.00406 2.82168 R14 2.62696 0.00106 0.00000 -0.00265 -0.00229 2.62467 R15 2.08490 -0.00101 0.00000 -0.00150 -0.00150 2.08340 R16 2.81385 0.00003 0.00000 -0.00530 -0.00540 2.80845 R17 2.64899 -0.00872 0.00000 0.00893 0.00921 2.65821 R18 2.12346 0.00006 0.00000 -0.00006 -0.00006 2.12340 R19 2.12833 -0.00005 0.00000 -0.00023 -0.00023 2.12810 R20 2.87738 -0.00038 0.00000 -0.00123 -0.00154 2.87584 R21 2.12504 0.00009 0.00000 -0.00218 -0.00218 2.12286 R22 2.12721 0.00000 0.00000 0.00197 0.00197 2.12919 R23 2.63998 0.00189 0.00000 0.00048 0.00116 2.64114 R24 2.07717 -0.00008 0.00000 -0.00098 -0.00098 2.07619 R25 2.07769 -0.00002 0.00000 0.00041 0.00041 2.07810 A1 2.03122 -0.00022 0.00000 -0.00293 -0.00243 2.02879 A2 1.90110 -0.00019 0.00000 0.00113 -0.00012 1.90098 A3 2.35086 0.00041 0.00000 0.00186 0.00237 2.35323 A4 1.88029 0.00133 0.00000 0.00085 0.00005 1.88033 A5 2.02531 0.00020 0.00000 -0.00094 -0.00064 2.02467 A6 1.90292 -0.00038 0.00000 0.00187 0.00126 1.90418 A7 2.35481 0.00019 0.00000 -0.00081 -0.00052 2.35428 A8 2.09670 0.00056 0.00000 0.00289 0.00248 2.09918 A9 1.87101 -0.00064 0.00000 0.00192 0.00106 1.87208 A10 1.72293 0.00072 0.00000 0.01849 0.01943 1.74236 A11 2.21102 0.00022 0.00000 -0.02558 -0.02535 2.18568 A12 1.55541 0.00030 0.00000 0.01265 0.01341 1.56882 A13 1.87534 -0.00119 0.00000 0.01300 0.01137 1.88671 A14 1.86758 -0.00007 0.00000 -0.00041 -0.00072 1.86686 A15 2.09550 0.00014 0.00000 0.00002 0.00010 2.09560 A16 1.76053 0.00004 0.00000 0.00164 0.00263 1.76316 A17 2.20698 -0.00004 0.00000 0.00074 0.00108 2.20806 A18 1.87699 -0.00051 0.00000 -0.00822 -0.00991 1.86708 A19 1.53845 0.00040 0.00000 0.00565 0.00617 1.54462 A20 1.70633 -0.00079 0.00000 0.00763 0.00811 1.71444 A21 1.72733 0.00116 0.00000 -0.01091 -0.01129 1.71605 A22 1.62687 -0.00054 0.00000 -0.01050 -0.01069 1.61618 A23 2.02376 0.00021 0.00000 -0.00682 -0.00654 2.01722 A24 2.10460 0.00088 0.00000 0.00121 0.00152 2.10612 A25 2.08643 -0.00102 0.00000 0.01117 0.01052 2.09696 A26 1.71170 -0.00058 0.00000 -0.02257 -0.02207 1.68963 A27 1.74059 0.00011 0.00000 0.01390 0.01353 1.75412 A28 1.60615 0.00062 0.00000 0.01636 0.01616 1.62231 A29 2.03453 -0.00059 0.00000 0.00022 0.00054 2.03508 A30 2.08985 0.00020 0.00000 0.00572 0.00614 2.09598 A31 2.09115 0.00034 0.00000 -0.00902 -0.00973 2.08143 A32 1.92203 0.00018 0.00000 -0.00312 -0.00242 1.91961 A33 1.87033 0.00029 0.00000 0.00460 0.00528 1.87560 A34 1.98281 -0.00053 0.00000 0.00614 0.00389 1.98670 A35 1.85751 -0.00010 0.00000 -0.00522 -0.00556 1.85195 A36 1.92125 0.00039 0.00000 0.00003 0.00056 1.92181 A37 1.90497 -0.00021 0.00000 -0.00308 -0.00231 1.90265 A38 1.98245 0.00077 0.00000 -0.00171 -0.00403 1.97842 A39 1.92409 -0.00023 0.00000 0.00932 0.01007 1.93415 A40 1.87727 -0.00037 0.00000 -0.01208 -0.01149 1.86578 A41 1.91231 0.00010 0.00000 0.00525 0.00575 1.91806 A42 1.91190 -0.00054 0.00000 -0.00509 -0.00435 1.90755 A43 1.85090 0.00022 0.00000 0.00430 0.00401 1.85490 A44 2.06482 0.00085 0.00000 -0.00520 -0.00593 2.05889 A45 2.10736 -0.00084 0.00000 0.00152 0.00181 2.10917 A46 2.10178 -0.00002 0.00000 0.00163 0.00192 2.10370 A47 2.06149 -0.00023 0.00000 0.00367 0.00298 2.06447 A48 2.11096 0.00020 0.00000 -0.00332 -0.00308 2.10788 A49 2.10329 -0.00002 0.00000 -0.00288 -0.00268 2.10061 D1 -3.08854 -0.00033 0.00000 -0.09313 -0.09347 3.10118 D2 0.05086 -0.00068 0.00000 -0.07348 -0.07378 -0.02292 D3 -2.75679 0.00063 0.00000 0.13339 0.13374 -2.62305 D4 -0.05991 0.00093 0.00000 0.08511 0.08532 0.02541 D5 1.88455 -0.00026 0.00000 0.10703 0.10581 1.99036 D6 0.38203 0.00018 0.00000 0.15815 0.15863 0.54066 D7 3.07892 0.00048 0.00000 0.10987 0.11021 -3.09406 D8 -1.25981 -0.00070 0.00000 0.13179 0.13070 -1.12911 D9 3.10218 0.00075 0.00000 0.04229 0.04285 -3.13816 D10 -0.02384 0.00030 0.00000 0.03578 0.03613 0.01229 D11 -0.01376 0.00026 0.00000 0.01764 0.01741 0.00365 D12 2.66519 0.00029 0.00000 0.01849 0.01858 2.68376 D13 -1.97403 0.00083 0.00000 0.02613 0.02745 -1.94658 D14 -3.13559 -0.00031 0.00000 0.00936 0.00889 -3.12670 D15 -0.45665 -0.00028 0.00000 0.01022 0.01005 -0.44660 D16 1.18732 0.00026 0.00000 0.01785 0.01893 1.20625 D17 0.04355 -0.00068 0.00000 -0.06074 -0.06072 -0.01718 D18 -2.59714 -0.00077 0.00000 -0.06138 -0.06159 -2.65873 D19 1.92273 -0.00087 0.00000 -0.06253 -0.06222 1.86051 D20 2.70270 -0.00026 0.00000 -0.10294 -0.10246 2.60024 D21 0.06201 -0.00035 0.00000 -0.10358 -0.10333 -0.04132 D22 -1.70131 -0.00046 0.00000 -0.10472 -0.10395 -1.80526 D23 -1.79400 -0.00074 0.00000 -0.08761 -0.08783 -1.88183 D24 1.84850 -0.00083 0.00000 -0.08825 -0.08870 1.75980 D25 0.08518 -0.00094 0.00000 -0.08940 -0.08933 -0.00415 D26 1.13698 0.00014 0.00000 0.05623 0.05659 1.19357 D27 -0.93753 0.00088 0.00000 0.05862 0.05876 -0.87877 D28 -3.04446 0.00038 0.00000 0.06227 0.06288 -2.98158 D29 -0.96385 -0.00053 0.00000 0.04983 0.04992 -0.91393 D30 -3.03835 0.00021 0.00000 0.05223 0.05208 -2.98627 D31 1.13790 -0.00029 0.00000 0.05588 0.05620 1.19410 D32 3.07797 -0.00061 0.00000 0.06938 0.06915 -3.13607 D33 1.00347 0.00014 0.00000 0.07177 0.07131 1.07478 D34 -1.10347 -0.00036 0.00000 0.07542 0.07543 -1.02803 D35 -1.24502 -0.00021 0.00000 0.07526 0.07498 -1.17004 D36 0.81356 0.00009 0.00000 0.06748 0.06749 0.88105 D37 2.91819 -0.00089 0.00000 0.07492 0.07435 2.99254 D38 3.08510 0.00001 0.00000 0.07778 0.07799 -3.12009 D39 -1.13950 0.00031 0.00000 0.07000 0.07050 -1.06901 D40 0.96513 -0.00066 0.00000 0.07744 0.07735 1.04248 D41 0.85419 0.00001 0.00000 0.07655 0.07657 0.93076 D42 2.91278 0.00031 0.00000 0.06877 0.06908 2.98185 D43 -1.26578 -0.00067 0.00000 0.07621 0.07594 -1.18985 D44 -1.05302 0.00032 0.00000 0.07268 0.07237 -0.98065 D45 -3.06652 0.00019 0.00000 0.07793 0.07729 -2.98923 D46 1.11117 0.00059 0.00000 0.07483 0.07410 1.18527 D47 0.74878 0.00010 0.00000 0.07369 0.07387 0.82265 D48 -1.26473 -0.00004 0.00000 0.07893 0.07880 -1.18593 D49 2.91297 0.00036 0.00000 0.07583 0.07560 2.98857 D50 -2.77911 0.00052 0.00000 0.08879 0.08924 -2.68987 D51 1.49057 0.00039 0.00000 0.09403 0.09417 1.58474 D52 -0.61493 0.00078 0.00000 0.09093 0.09097 -0.52395 D53 -1.19468 -0.00088 0.00000 0.00755 0.00818 -1.18651 D54 1.81667 -0.00133 0.00000 -0.01471 -0.01421 1.80246 D55 -2.95703 0.00023 0.00000 0.00481 0.00495 -2.95208 D56 0.05432 -0.00022 0.00000 -0.01745 -0.01743 0.03689 D57 0.58901 -0.00003 0.00000 -0.00935 -0.00956 0.57946 D58 -2.68282 -0.00048 0.00000 -0.03161 -0.03195 -2.71476 D59 -1.19231 -0.00069 0.00000 0.07114 0.07189 -1.12042 D60 0.96145 -0.00018 0.00000 0.08392 0.08426 1.04571 D61 2.97203 -0.00024 0.00000 0.08718 0.08781 3.05984 D62 -3.01068 0.00010 0.00000 0.08945 0.08975 -2.92093 D63 -0.85692 0.00061 0.00000 0.10223 0.10212 -0.75480 D64 1.15366 0.00055 0.00000 0.10549 0.10567 1.25933 D65 0.51852 0.00019 0.00000 0.09654 0.09648 0.61499 D66 2.67228 0.00071 0.00000 0.10932 0.10885 2.78113 D67 -1.60033 0.00064 0.00000 0.11257 0.11240 -1.48793 D68 1.19246 0.00090 0.00000 0.00948 0.00886 1.20133 D69 -1.80415 0.00098 0.00000 0.02538 0.02490 -1.77925 D70 2.94633 0.00063 0.00000 -0.00629 -0.00634 2.93999 D71 -0.05029 0.00070 0.00000 0.00961 0.00970 -0.04059 D72 -0.59517 0.00035 0.00000 -0.01496 -0.01472 -0.60988 D73 2.69140 0.00043 0.00000 0.00094 0.00132 2.69273 D74 0.06556 0.00024 0.00000 -0.12586 -0.12582 -0.06026 D75 -2.09462 -0.00009 0.00000 -0.14082 -0.14050 -2.23512 D76 2.16494 -0.00010 0.00000 -0.14608 -0.14611 2.01883 D77 2.23017 0.00039 0.00000 -0.12543 -0.12570 2.10447 D78 0.06999 0.00006 0.00000 -0.14039 -0.14039 -0.07040 D79 -1.95363 0.00005 0.00000 -0.14565 -0.14599 -2.09963 D80 -2.02032 0.00037 0.00000 -0.13351 -0.13342 -2.15374 D81 2.10269 0.00004 0.00000 -0.14847 -0.14811 1.95458 D82 0.07906 0.00003 0.00000 -0.15373 -0.15372 -0.07465 D83 0.02750 -0.00019 0.00000 -0.02931 -0.02926 -0.00176 D84 -2.98444 0.00024 0.00000 -0.00712 -0.00694 -2.99138 D85 3.02460 -0.00034 0.00000 -0.04517 -0.04526 2.97934 D86 0.01265 0.00010 0.00000 -0.02297 -0.02293 -0.01028 Item Value Threshold Converged? Maximum Force 0.008722 0.000450 NO RMS Force 0.001010 0.000300 NO Maximum Displacement 0.378217 0.001800 NO RMS Displacement 0.076487 0.001200 NO Predicted change in Energy=-1.336697D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.575582 -1.107626 -0.786364 2 8 0 -2.297040 0.034220 -0.389074 3 6 0 -1.578901 1.168272 -0.821869 4 8 0 -2.073329 2.250576 -0.550183 5 8 0 -2.040985 -2.184395 -0.449198 6 6 0 -0.360470 -0.675985 -1.531494 7 1 0 0.063022 -1.313828 -2.312194 8 6 0 -0.354265 0.723967 -1.540753 9 1 0 0.098887 1.366557 -2.298146 10 6 0 1.214739 1.369076 -0.137727 11 1 0 1.079368 2.457558 -0.239392 12 6 0 1.172151 -1.346014 -0.158691 13 1 0 1.010217 -2.427391 -0.299674 14 6 0 0.654366 0.763190 1.106637 15 1 0 -0.391148 1.137190 1.278745 16 1 0 1.267768 1.140812 1.972278 17 6 0 0.673304 -0.758514 1.112016 18 1 0 -0.349009 -1.152704 1.359894 19 1 0 1.358027 -1.119429 1.930787 20 6 0 2.195061 -0.688025 -0.865379 21 6 0 2.209482 0.709423 -0.847959 22 1 0 2.900853 1.266204 -1.497036 23 1 0 2.866307 -1.244861 -1.533546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407890 0.000000 3 C 2.276177 1.410357 0.000000 4 O 3.403094 2.233436 1.220514 0.000000 5 O 1.220537 2.234151 3.404817 4.436238 0.000000 6 C 1.489306 2.357927 2.321514 3.530102 2.504156 7 H 2.248489 3.329492 3.328333 4.513718 2.942021 8 C 2.327112 2.361459 1.487929 2.503386 3.534839 9 H 3.348270 3.340680 2.243587 2.924959 4.539484 10 C 3.786908 3.765316 2.883192 3.429075 4.829483 11 H 4.478669 4.158738 3.011301 3.174733 5.597173 12 C 2.828575 3.740776 3.785462 4.860233 3.333394 13 H 2.943638 4.123769 4.461503 5.608421 3.064512 14 C 3.472185 3.388118 2.978374 3.521036 4.286466 15 H 3.272118 2.762351 2.413359 2.722928 4.091537 16 H 4.555240 4.416829 3.988926 4.330972 5.279052 17 C 2.963649 3.421205 3.539046 4.400174 3.440623 18 H 2.472435 2.874456 3.414623 4.266613 2.683277 19 H 3.998638 4.480198 4.629928 5.411687 4.283895 20 C 3.794740 4.574655 4.206010 5.191713 4.511808 21 C 4.199068 4.579870 3.816159 4.561392 5.157486 22 H 5.116502 5.455589 4.531405 5.158295 6.117708 23 H 4.506384 5.441141 5.107795 6.130668 5.112734 6 7 8 9 10 6 C 0.000000 7 H 1.093472 0.000000 8 C 1.399997 2.218526 0.000000 9 H 2.229516 2.680662 1.091747 0.000000 10 C 2.933624 3.640431 2.201460 2.431572 0.000000 11 H 3.682629 4.421857 2.598881 2.527863 1.101569 12 C 2.163898 2.422556 2.919737 3.617624 2.715505 13 H 2.542358 2.487456 3.651459 4.383886 3.805420 14 C 3.171885 4.043772 2.833294 3.502164 1.493170 15 H 3.344546 4.371339 2.849857 3.617581 2.153842 16 H 4.269465 5.082653 3.891804 4.433256 2.122978 17 C 2.839656 3.522220 3.207934 4.058952 2.526193 18 H 2.930446 3.698643 3.454805 4.464139 3.323786 19 H 3.890664 4.440463 4.287382 5.064527 3.239126 20 C 2.640945 2.651507 2.991474 3.266202 2.392107 21 C 2.998538 3.293147 2.655744 2.643762 1.388915 22 H 3.795986 3.921011 3.300262 2.915966 2.168244 23 H 3.276540 2.910233 3.774709 3.881074 3.392441 11 12 13 14 15 11 H 0.000000 12 C 3.805559 0.000000 13 H 4.885811 1.102486 0.000000 14 C 2.205290 2.513542 3.504875 0.000000 15 H 2.492093 3.267480 4.142640 1.123654 0.000000 16 H 2.580852 3.276350 4.237944 1.126141 1.798056 17 C 3.512025 1.486170 2.211680 1.521832 2.180494 18 H 4.199044 2.158100 2.495293 2.177510 2.291719 19 H 4.193109 2.109930 2.608964 2.172237 2.928670 20 C 3.395781 1.406663 2.179282 2.892855 3.823239 21 C 2.168753 2.403324 3.402713 2.498343 3.386610 22 H 2.513722 3.406356 4.318660 3.475462 4.308001 23 H 4.309977 2.184176 2.523072 3.986918 4.918756 16 17 18 19 20 16 H 0.000000 17 C 2.168151 0.000000 18 H 2.872142 1.123367 0.000000 19 H 2.262423 1.126717 1.800278 0.000000 20 C 3.500973 2.496158 3.411753 2.950471 0.000000 21 C 3.004439 2.890707 3.858498 3.433817 1.397632 22 H 3.836512 3.983543 4.957294 4.452137 2.171669 23 H 4.531839 3.470561 4.326517 3.780508 1.098674 21 22 23 21 C 0.000000 22 H 1.099682 0.000000 23 H 2.172712 2.511568 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 1.411677 1.152759 -0.247565 2 8 0 2.113420 0.037593 0.248536 3 6 0 1.468141 -1.122629 -0.227496 4 8 0 1.955642 -2.186503 0.119160 5 8 0 1.816627 2.247545 0.109043 6 6 0 0.288789 0.675768 -1.101751 7 1 0 -0.066455 1.286010 -1.936669 8 6 0 0.314034 -0.723795 -1.077733 9 1 0 -0.045223 -1.393514 -1.861520 10 6 0 -1.375767 -1.375761 0.173641 11 1 0 -1.207054 -2.462623 0.112625 12 6 0 -1.390361 1.338461 0.091459 13 1 0 -1.238436 2.420092 -0.058436 14 6 0 -0.958861 -0.729505 1.453524 15 1 0 0.071472 -1.074334 1.740063 16 1 0 -1.649178 -1.102816 2.261171 17 6 0 -1.011363 0.791054 1.420145 18 1 0 -0.028569 1.215104 1.761100 19 1 0 -1.783894 1.153145 2.156064 20 6 0 -2.321103 0.640717 -0.699474 21 6 0 -2.306812 -0.755959 -0.649818 22 1 0 -2.915923 -1.343294 -1.352186 23 1 0 -2.932486 1.166477 -1.445713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221336 0.8713475 0.6697355 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 469.8436983305 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998823 0.034013 0.001329 -0.034552 Ang= 5.56 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) = -0.498383063043E-01 A.U. after 16 cycles NFock= 15 Conv=0.25D-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 0.000656742 -0.001257763 0.001955132 2 8 0.000481894 0.000430320 0.000972261 3 6 -0.000500603 0.002109974 0.000811355 4 8 0.000162544 -0.000132473 0.000003443 5 8 -0.000578809 0.000061089 -0.001112387 6 6 0.000282451 -0.007631512 -0.003596069 7 1 0.000694641 -0.001146989 0.000972945 8 6 -0.001568747 0.007664046 -0.000683061 9 1 0.000761297 0.000300662 -0.000047853 10 6 -0.002716567 -0.000351225 0.005046371 11 1 -0.000452856 0.000107908 -0.000562499 12 6 0.011823011 0.004993979 -0.009122449 13 1 0.000221518 0.000459477 0.000852351 14 6 0.001022579 0.001679574 -0.001443495 15 1 -0.000297608 -0.000023407 -0.000014199 16 1 0.000271627 0.000117080 -0.000305382 17 6 -0.000157448 0.001085676 0.000467555 18 1 -0.000370396 -0.000398940 -0.000875220 19 1 -0.000223284 0.000298459 0.000375675 20 6 -0.010110628 -0.006560052 0.007153379 21 6 0.001491281 -0.001416193 -0.000084403 22 1 -0.000331212 -0.000157905 -0.000590476 23 1 -0.000561428 -0.000231786 -0.000172976 ------------------------------------------------------------------- Cartesian Forces: Max 0.011823011 RMS 0.003053812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012936590 RMS 0.001359826 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 9 10 11 13 15 16 17 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 --- -0.06198 0.00066 0.00193 0.00763 0.00924 Eigenvalues --- 0.01027 0.01259 0.01386 0.01644 0.01900 Eigenvalues --- 0.02172 0.02617 0.02658 0.02919 0.03081 Eigenvalues --- 0.03222 0.03339 0.03551 0.03585 0.03703 Eigenvalues --- 0.03767 0.03901 0.03920 0.04543 0.05538 Eigenvalues --- 0.06318 0.06731 0.06945 0.07196 0.08065 Eigenvalues --- 0.08253 0.09815 0.09935 0.10678 0.10765 Eigenvalues --- 0.12148 0.14479 0.15733 0.16803 0.23235 Eigenvalues --- 0.26920 0.27598 0.29029 0.30228 0.30606 Eigenvalues --- 0.32005 0.32142 0.32232 0.32605 0.32761 Eigenvalues --- 0.33915 0.35638 0.36538 0.36724 0.36923 Eigenvalues --- 0.38235 0.39424 0.40691 0.44758 0.59012 Eigenvalues --- 0.70745 1.18721 1.19422 Eigenvectors required to have negative eigenvalues: R9 R11 D20 R8 D6 1 0.58640 0.53987 0.14317 -0.13923 -0.13797 R14 D72 D65 D57 D3 1 -0.13326 0.12918 -0.12668 -0.12256 -0.12210 RFO step: Lambda0=5.381919807D-06 Lambda=-1.20911928D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02850176 RMS(Int)= 0.00033353 Iteration 2 RMS(Cart)= 0.00042947 RMS(Int)= 0.00006980 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00006980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66053 0.00202 0.00000 0.00223 0.00224 2.66276 R2 2.30648 -0.00014 0.00000 -0.00029 -0.00029 2.30619 R3 2.81438 0.00054 0.00000 0.00120 0.00120 2.81558 R4 2.66519 0.00116 0.00000 0.00044 0.00045 2.66563 R5 2.30644 -0.00018 0.00000 -0.00024 -0.00024 2.30620 R6 2.81178 0.00037 0.00000 -0.00183 -0.00183 2.80995 R7 2.06636 0.00024 0.00000 -0.00035 -0.00035 2.06602 R8 2.64561 0.00644 0.00000 0.01645 0.01647 2.66208 R9 4.08917 0.00013 0.00000 -0.01080 -0.01079 4.07838 R10 2.06310 0.00053 0.00000 0.00094 0.00094 2.06404 R11 4.16016 -0.00089 0.00000 -0.01318 -0.01317 4.14699 R12 2.08166 0.00021 0.00000 0.00031 0.00031 2.08198 R13 2.82168 -0.00350 0.00000 -0.01221 -0.01224 2.80944 R14 2.62467 0.00199 0.00000 0.01091 0.01096 2.63563 R15 2.08340 -0.00059 0.00000 0.00052 0.00052 2.08392 R16 2.80845 0.00158 0.00000 0.01421 0.01420 2.82266 R17 2.65821 -0.01294 0.00000 -0.03958 -0.03961 2.61859 R18 2.12340 0.00027 0.00000 0.00122 0.00122 2.12461 R19 2.12810 -0.00005 0.00000 -0.00033 -0.00033 2.12777 R20 2.87584 0.00006 0.00000 0.00105 0.00100 2.87684 R21 2.12286 0.00028 0.00000 0.00065 0.00065 2.12350 R22 2.12919 0.00004 0.00000 -0.00103 -0.00103 2.12816 R23 2.64114 0.00167 0.00000 0.00271 0.00273 2.64387 R24 2.07619 -0.00012 0.00000 0.00185 0.00185 2.07804 R25 2.07810 0.00006 0.00000 -0.00049 -0.00049 2.07761 A1 2.02879 0.00015 0.00000 -0.00069 -0.00066 2.02813 A2 1.90098 -0.00028 0.00000 0.00130 0.00120 1.90218 A3 2.35323 0.00014 0.00000 -0.00042 -0.00040 2.35283 A4 1.88033 0.00185 0.00000 0.00395 0.00383 1.88416 A5 2.02467 0.00063 0.00000 0.00064 0.00069 2.02536 A6 1.90418 -0.00111 0.00000 -0.00170 -0.00179 1.90239 A7 2.35428 0.00048 0.00000 0.00107 0.00112 2.35540 A8 2.09918 0.00042 0.00000 0.00078 0.00081 2.09998 A9 1.87208 -0.00116 0.00000 -0.00517 -0.00528 1.86679 A10 1.74236 0.00095 0.00000 -0.02136 -0.02131 1.72104 A11 2.18568 0.00102 0.00000 0.01055 0.01057 2.19625 A12 1.56882 -0.00039 0.00000 0.01156 0.01167 1.58048 A13 1.88671 -0.00092 0.00000 -0.00424 -0.00464 1.88208 A14 1.86686 0.00070 0.00000 0.00235 0.00235 1.86921 A15 2.09560 0.00022 0.00000 0.00628 0.00629 2.10189 A16 1.76316 -0.00092 0.00000 -0.00212 -0.00202 1.76113 A17 2.20806 -0.00061 0.00000 -0.00676 -0.00674 2.20132 A18 1.86708 -0.00078 0.00000 0.00125 0.00101 1.86809 A19 1.54462 0.00089 0.00000 -0.00247 -0.00239 1.54223 A20 1.71444 -0.00088 0.00000 -0.01036 -0.01025 1.70419 A21 1.71605 0.00151 0.00000 0.00297 0.00285 1.71890 A22 1.61618 -0.00101 0.00000 0.00030 0.00026 1.61645 A23 2.01722 0.00004 0.00000 0.01255 0.01255 2.02977 A24 2.10612 0.00115 0.00000 -0.00873 -0.00878 2.09734 A25 2.09696 -0.00103 0.00000 -0.00139 -0.00134 2.09561 A26 1.68963 -0.00019 0.00000 0.00738 0.00757 1.69720 A27 1.75412 -0.00055 0.00000 0.00536 0.00539 1.75950 A28 1.62231 0.00086 0.00000 -0.00941 -0.00956 1.61274 A29 2.03508 -0.00022 0.00000 -0.01909 -0.01914 2.01593 A30 2.09598 0.00015 0.00000 0.01584 0.01588 2.11187 A31 2.08143 0.00002 0.00000 0.00248 0.00252 2.08395 A32 1.91961 -0.00007 0.00000 0.00396 0.00395 1.92356 A33 1.87560 0.00050 0.00000 0.00361 0.00364 1.87925 A34 1.98670 -0.00102 0.00000 -0.00889 -0.00897 1.97773 A35 1.85195 -0.00005 0.00000 -0.00025 -0.00027 1.85169 A36 1.92181 0.00082 0.00000 -0.00208 -0.00209 1.91972 A37 1.90265 -0.00013 0.00000 0.00440 0.00447 1.90713 A38 1.97842 0.00114 0.00000 0.00760 0.00755 1.98597 A39 1.93415 -0.00072 0.00000 -0.01295 -0.01292 1.92123 A40 1.86578 -0.00019 0.00000 0.00250 0.00252 1.86830 A41 1.91806 0.00008 0.00000 0.00419 0.00420 1.92226 A42 1.90755 -0.00068 0.00000 -0.00591 -0.00587 1.90168 A43 1.85490 0.00030 0.00000 0.00434 0.00434 1.85924 A44 2.05889 0.00159 0.00000 0.00156 0.00146 2.06036 A45 2.10917 -0.00126 0.00000 0.00141 0.00145 2.11062 A46 2.10370 -0.00027 0.00000 -0.00333 -0.00330 2.10040 A47 2.06447 -0.00026 0.00000 0.00190 0.00188 2.06635 A48 2.10788 0.00029 0.00000 -0.00114 -0.00115 2.10673 A49 2.10061 -0.00004 0.00000 -0.00227 -0.00230 2.09832 D1 3.10118 -0.00002 0.00000 0.03706 0.03711 3.13829 D2 -0.02292 -0.00001 0.00000 0.02791 0.02796 0.00504 D3 -2.62305 -0.00089 0.00000 -0.03931 -0.03925 -2.66230 D4 0.02541 -0.00012 0.00000 -0.02525 -0.02519 0.00022 D5 1.99036 -0.00110 0.00000 -0.04025 -0.04032 1.95004 D6 0.54066 -0.00087 0.00000 -0.05089 -0.05083 0.48984 D7 -3.09406 -0.00010 0.00000 -0.03683 -0.03677 -3.13083 D8 -1.12911 -0.00108 0.00000 -0.05183 -0.05190 -1.18101 D9 -3.13816 0.00031 0.00000 -0.01893 -0.01887 3.12615 D10 0.01229 0.00007 0.00000 -0.02056 -0.02050 -0.00822 D11 0.00365 -0.00012 0.00000 0.00480 0.00472 0.00838 D12 2.68376 0.00031 0.00000 0.00617 0.00619 2.68995 D13 -1.94658 0.00087 0.00000 0.00352 0.00366 -1.94292 D14 -3.12670 -0.00044 0.00000 0.00275 0.00266 -3.12404 D15 -0.44660 0.00000 0.00000 0.00412 0.00412 -0.44247 D16 1.20625 0.00056 0.00000 0.00146 0.00160 1.20784 D17 -0.01718 0.00013 0.00000 0.01207 0.01209 -0.00509 D18 -2.65873 -0.00066 0.00000 0.00584 0.00581 -2.65292 D19 1.86051 -0.00094 0.00000 0.01118 0.01121 1.87172 D20 2.60024 0.00067 0.00000 0.02315 0.02323 2.62347 D21 -0.04132 -0.00012 0.00000 0.01692 0.01695 -0.02436 D22 -1.80526 -0.00039 0.00000 0.02226 0.02236 -1.78291 D23 -1.88183 -0.00006 0.00000 0.04034 0.04033 -1.84150 D24 1.75980 -0.00085 0.00000 0.03411 0.03406 1.79386 D25 -0.00415 -0.00113 0.00000 0.03945 0.03946 0.03531 D26 1.19357 0.00043 0.00000 -0.04326 -0.04327 1.15030 D27 -0.87877 0.00085 0.00000 -0.02664 -0.02667 -0.90544 D28 -2.98158 0.00071 0.00000 -0.02780 -0.02781 -3.00939 D29 -0.91393 -0.00001 0.00000 -0.04422 -0.04417 -0.95810 D30 -2.98627 0.00040 0.00000 -0.02760 -0.02757 -3.01384 D31 1.19410 0.00026 0.00000 -0.02876 -0.02870 1.16540 D32 -3.13607 -0.00073 0.00000 -0.05931 -0.05924 3.08788 D33 1.07478 -0.00032 0.00000 -0.04269 -0.04264 1.03214 D34 -1.02803 -0.00046 0.00000 -0.04384 -0.04378 -1.07181 D35 -1.17004 -0.00043 0.00000 -0.05091 -0.05093 -1.22096 D36 0.88105 -0.00025 0.00000 -0.03966 -0.03970 0.84135 D37 2.99254 -0.00129 0.00000 -0.04059 -0.04062 2.95192 D38 -3.12009 -0.00057 0.00000 -0.05304 -0.05302 3.11007 D39 -1.06901 -0.00038 0.00000 -0.04179 -0.04179 -1.11080 D40 1.04248 -0.00142 0.00000 -0.04272 -0.04271 0.99977 D41 0.93076 -0.00009 0.00000 -0.04519 -0.04517 0.88559 D42 2.98185 0.00009 0.00000 -0.03393 -0.03395 2.94791 D43 -1.18985 -0.00095 0.00000 -0.03487 -0.03486 -1.22471 D44 -0.98065 0.00034 0.00000 -0.00039 -0.00044 -0.98109 D45 -2.98923 0.00016 0.00000 -0.00413 -0.00421 -2.99344 D46 1.18527 0.00061 0.00000 -0.00661 -0.00673 1.17854 D47 0.82265 0.00014 0.00000 -0.00732 -0.00732 0.81533 D48 -1.18593 -0.00005 0.00000 -0.01106 -0.01108 -1.19701 D49 2.98857 0.00040 0.00000 -0.01354 -0.01361 2.97496 D50 -2.68987 0.00084 0.00000 -0.00223 -0.00217 -2.69204 D51 1.58474 0.00066 0.00000 -0.00596 -0.00593 1.57880 D52 -0.52395 0.00111 0.00000 -0.00845 -0.00846 -0.53241 D53 -1.18651 -0.00103 0.00000 0.00279 0.00300 -1.18351 D54 1.80246 -0.00111 0.00000 -0.00856 -0.00842 1.79403 D55 -2.95208 0.00043 0.00000 0.01619 0.01623 -2.93585 D56 0.03689 0.00036 0.00000 0.00484 0.00481 0.04169 D57 0.57946 -0.00004 0.00000 0.00621 0.00626 0.58572 D58 -2.71476 -0.00012 0.00000 -0.00514 -0.00516 -2.71992 D59 -1.12042 -0.00071 0.00000 -0.00589 -0.00574 -1.12616 D60 1.04571 -0.00031 0.00000 -0.00471 -0.00463 1.04108 D61 3.05984 -0.00043 0.00000 -0.00483 -0.00474 3.05510 D62 -2.92093 -0.00011 0.00000 -0.01157 -0.01151 -2.93244 D63 -0.75480 0.00029 0.00000 -0.01039 -0.01040 -0.76519 D64 1.25933 0.00016 0.00000 -0.01051 -0.01050 1.24882 D65 0.61499 -0.00002 0.00000 -0.01309 -0.01310 0.60190 D66 2.78113 0.00038 0.00000 -0.01191 -0.01199 2.76914 D67 -1.48793 0.00025 0.00000 -0.01203 -0.01209 -1.50002 D68 1.20133 0.00067 0.00000 0.01107 0.01092 1.21225 D69 -1.77925 0.00029 0.00000 0.01392 0.01386 -1.76538 D70 2.93999 0.00099 0.00000 0.01645 0.01635 2.95633 D71 -0.04059 0.00061 0.00000 0.01930 0.01929 -0.02130 D72 -0.60988 0.00081 0.00000 0.00992 0.00984 -0.60005 D73 2.69273 0.00043 0.00000 0.01277 0.01278 2.70550 D74 -0.06026 0.00041 0.00000 0.01702 0.01703 -0.04322 D75 -2.23512 0.00046 0.00000 0.02520 0.02522 -2.20991 D76 2.01883 0.00044 0.00000 0.02098 0.02099 2.03983 D77 2.10447 0.00020 0.00000 0.01405 0.01404 2.11851 D78 -0.07040 0.00025 0.00000 0.02222 0.02222 -0.04818 D79 -2.09963 0.00023 0.00000 0.01800 0.01800 -2.08163 D80 -2.15374 0.00053 0.00000 0.01511 0.01511 -2.13863 D81 1.95458 0.00058 0.00000 0.02329 0.02329 1.97787 D82 -0.07465 0.00056 0.00000 0.01907 0.01907 -0.05558 D83 -0.00176 -0.00002 0.00000 -0.00118 -0.00116 -0.00292 D84 -2.99138 0.00003 0.00000 0.01002 0.01010 -2.98128 D85 2.97934 0.00026 0.00000 -0.00357 -0.00363 2.97571 D86 -0.01028 0.00031 0.00000 0.00763 0.00763 -0.00265 Item Value Threshold Converged? Maximum Force 0.012937 0.000450 NO RMS Force 0.001360 0.000300 NO Maximum Displacement 0.135468 0.001800 NO RMS Displacement 0.028494 0.001200 NO Predicted change in Energy=-6.394208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.551756 -1.130155 -0.811201 2 8 0 -2.266978 -0.003120 -0.359831 3 6 0 -1.574232 1.150074 -0.784117 4 8 0 -2.079458 2.219564 -0.483640 5 8 0 -2.021690 -2.218372 -0.520885 6 6 0 -0.342911 -0.672334 -1.552158 7 1 0 0.092253 -1.296165 -2.337491 8 6 0 -0.356513 0.736142 -1.530353 9 1 0 0.082947 1.396073 -2.281592 10 6 0 1.218312 1.372796 -0.140969 11 1 0 1.095105 2.460207 -0.268162 12 6 0 1.162887 -1.340488 -0.157917 13 1 0 0.985591 -2.423112 -0.270067 14 6 0 0.659731 0.788109 1.106581 15 1 0 -0.381409 1.173599 1.283981 16 1 0 1.281814 1.161687 1.967544 17 6 0 0.658820 -0.734243 1.110736 18 1 0 -0.371482 -1.119869 1.339855 19 1 0 1.328773 -1.098256 1.939546 20 6 0 2.176414 -0.706859 -0.858947 21 6 0 2.207737 0.691837 -0.849890 22 1 0 2.898734 1.234236 -1.510994 23 1 0 2.840137 -1.273076 -1.528351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409073 0.000000 3 C 2.280501 1.410593 0.000000 4 O 3.406815 2.234014 1.220389 0.000000 5 O 1.220384 2.234601 3.408216 4.438468 0.000000 6 C 1.489940 2.360408 2.329637 3.538418 2.504408 7 H 2.249419 3.339023 3.342788 4.529177 2.935861 8 C 2.329989 2.359345 1.486959 2.502936 3.538502 9 H 3.349049 3.342612 2.247040 2.930319 4.538039 10 C 3.793053 3.753438 2.874290 3.421949 4.851642 11 H 4.493491 4.168931 3.017948 3.190954 5.627377 12 C 2.800054 3.686908 3.753244 4.826268 3.323245 13 H 2.898740 4.055074 4.425449 5.567278 3.024660 14 C 3.499757 3.367794 2.948956 3.475777 4.344835 15 H 3.326677 2.764445 2.387553 2.664939 4.177742 16 H 4.582912 4.400838 3.965951 4.292500 5.341368 17 C 2.955881 3.355205 3.482475 4.331879 3.471305 18 H 2.453609 2.780102 3.333242 4.170628 2.718869 19 H 3.983098 4.406346 4.571735 5.338146 4.305111 20 C 3.752426 4.526378 4.185826 5.178538 4.474710 21 C 4.177910 4.554800 3.810196 4.565975 5.144474 22 H 5.087918 5.435146 4.532423 5.177715 6.091912 23 H 4.452354 5.390812 5.090402 6.123102 5.054299 6 7 8 9 10 6 C 0.000000 7 H 1.093289 0.000000 8 C 1.408710 2.232294 0.000000 9 H 2.234219 2.692834 1.092242 0.000000 10 C 2.934524 3.635392 2.194491 2.423193 0.000000 11 H 3.678226 4.404335 2.583161 2.492136 1.101736 12 C 2.158186 2.428738 2.916256 3.628364 2.713902 13 H 2.544387 2.518394 3.656563 4.409895 3.805225 14 C 3.194852 4.065448 2.826460 3.490274 1.486692 15 H 3.384174 4.408985 2.848239 3.602559 2.151574 16 H 4.288551 5.097982 3.885935 4.421241 2.120007 17 C 2.845752 3.539354 3.188775 4.046945 2.513844 18 H 2.926576 3.710661 3.418055 4.432984 3.306609 19 H 3.894603 4.456590 4.271464 5.058830 3.232157 20 C 2.613184 2.622423 2.991447 3.290721 2.399670 21 C 2.976567 3.261960 2.653370 2.657150 1.394717 22 H 3.760980 3.868122 3.293191 2.923810 2.172553 23 H 3.239330 2.864631 3.775650 3.910732 3.399379 11 12 13 14 15 11 H 0.000000 12 C 3.802897 0.000000 13 H 4.884547 1.102763 0.000000 14 C 2.208026 2.526469 3.509029 0.000000 15 H 2.498920 3.283984 4.149708 1.124297 0.000000 16 H 2.592180 3.285210 4.236205 1.125968 1.798252 17 C 3.506596 1.493686 2.205828 1.522358 2.179896 18 H 4.189694 2.155523 2.476275 2.181329 2.294170 19 H 4.194191 2.117910 2.599116 2.167907 2.918186 20 C 3.398318 1.385700 2.170337 2.898027 3.830237 21 C 2.168753 2.387652 3.395989 2.496672 3.389568 22 H 2.510123 3.387209 4.310013 3.473307 4.309861 23 H 4.309363 2.166980 2.518969 3.993184 4.926843 16 17 18 19 20 16 H 0.000000 17 C 2.171817 0.000000 18 H 2.886672 1.123710 0.000000 19 H 2.260604 1.126174 1.803042 0.000000 20 C 3.504401 2.486663 3.390734 2.950127 0.000000 21 C 3.002670 2.876961 3.837920 3.428989 1.399077 22 H 3.836655 3.970591 4.935936 4.451014 2.171350 23 H 4.536268 3.466016 4.308663 3.786963 1.099651 21 22 23 21 C 0.000000 22 H 1.099424 0.000000 23 H 2.172814 2.508056 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 1.417067 1.147872 -0.234106 2 8 0 2.085384 0.013370 0.267636 3 6 0 1.439566 -1.132504 -0.241936 4 8 0 1.913818 -2.206934 0.089779 5 8 0 1.854541 2.231042 0.119019 6 6 0 0.288248 0.702627 -1.098655 7 1 0 -0.067644 1.339320 -1.913054 8 6 0 0.301361 -0.706023 -1.098471 9 1 0 -0.060599 -1.353475 -1.900208 10 6 0 -1.402723 -1.364603 0.117325 11 1 0 -1.266162 -2.449847 -0.014651 12 6 0 -1.349246 1.348576 0.149997 13 1 0 -1.163039 2.432814 0.073573 14 6 0 -0.971366 -0.800506 1.423456 15 1 0 0.047519 -1.189226 1.696980 16 1 0 -1.675318 -1.187808 2.212286 17 6 0 -0.972754 0.721576 1.452388 18 1 0 0.029262 1.103032 1.788809 19 1 0 -1.722063 1.072309 2.216449 20 6 0 -2.287454 0.726823 -0.658306 21 6 0 -2.317791 -0.671823 -0.675103 22 1 0 -2.939134 -1.203130 -1.410207 23 1 0 -2.882206 1.304109 -1.380970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195983 0.8796109 0.6744694 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 470.4362962657 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 -0.015345 -0.001034 0.008215 Ang= -2.00 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) = -0.501732586524E-01 A.U. after 14 cycles NFock= 13 Conv=0.83D-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 0.000765960 0.000618040 0.000802380 2 8 0.000041346 -0.000052715 0.000223723 3 6 0.000012604 -0.000441885 -0.000005198 4 8 -0.000018950 0.000099992 0.000095266 5 8 -0.000336682 -0.000032414 -0.000462880 6 6 -0.003339055 0.001335760 -0.001564945 7 1 0.000398139 -0.000072550 0.000704824 8 6 -0.000001133 -0.001140901 -0.001934691 9 1 0.000136176 0.000057967 0.000117295 10 6 0.003836721 -0.001484424 -0.002801962 11 1 -0.000303868 0.000130677 0.000399395 12 6 -0.004693254 -0.003619758 0.007616477 13 1 0.000257261 0.000041068 -0.000116304 14 6 -0.000881417 -0.001103828 0.000403670 15 1 0.000081554 0.000105833 0.000399409 16 1 0.000342075 -0.000137080 -0.000136966 17 6 0.000043087 -0.000995252 -0.001108159 18 1 -0.000113527 0.000309322 -0.000157294 19 1 -0.000262813 -0.000303544 0.000003150 20 6 0.005891506 0.003954271 -0.003383831 21 6 -0.001628776 0.002452314 0.001549984 22 1 -0.000245344 0.000054968 -0.000228297 23 1 0.000018390 0.000224138 -0.000415045 ------------------------------------------------------------------- Cartesian Forces: Max 0.007616477 RMS 0.001784833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007564462 RMS 0.000771660 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 9 10 11 13 15 16 17 20 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 --- -0.05558 -0.00669 0.00207 0.00662 0.00964 Eigenvalues --- 0.01020 0.01249 0.01385 0.01696 0.01908 Eigenvalues --- 0.02188 0.02621 0.02639 0.02920 0.03079 Eigenvalues --- 0.03226 0.03375 0.03547 0.03582 0.03707 Eigenvalues --- 0.03764 0.03919 0.03965 0.04541 0.05519 Eigenvalues --- 0.06326 0.06739 0.06947 0.07210 0.08067 Eigenvalues --- 0.08295 0.09820 0.09927 0.10683 0.10830 Eigenvalues --- 0.12149 0.14480 0.15731 0.16811 0.23283 Eigenvalues --- 0.26938 0.27638 0.29029 0.30461 0.31407 Eigenvalues --- 0.32061 0.32147 0.32232 0.32657 0.32790 Eigenvalues --- 0.34217 0.35706 0.36547 0.36753 0.36930 Eigenvalues --- 0.38388 0.39615 0.40694 0.45104 0.59127 Eigenvalues --- 0.70743 1.18721 1.19423 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D72 R8 1 -0.55250 -0.55108 -0.13967 -0.13584 0.13458 D18 R17 D52 D57 D65 1 0.13441 0.13340 -0.12999 0.12946 0.12418 RFO step: Lambda0=3.724304448D-05 Lambda=-6.72842935D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08475575 RMS(Int)= 0.00340357 Iteration 2 RMS(Cart)= 0.00418056 RMS(Int)= 0.00114403 Iteration 3 RMS(Cart)= 0.00001135 RMS(Int)= 0.00114400 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66276 -0.00039 0.00000 -0.00215 -0.00212 2.66064 R2 2.30619 0.00005 0.00000 0.00038 0.00038 2.30657 R3 2.81558 -0.00029 0.00000 -0.00407 -0.00399 2.81159 R4 2.66563 -0.00023 0.00000 0.00168 0.00161 2.66725 R5 2.30620 0.00012 0.00000 0.00086 0.00086 2.30706 R6 2.80995 0.00021 0.00000 0.00112 0.00105 2.81099 R7 2.06602 -0.00031 0.00000 -0.00336 -0.00336 2.06265 R8 2.66208 -0.00078 0.00000 0.01077 0.00989 2.67196 R9 4.07838 0.00205 0.00000 -0.01642 -0.01677 4.06161 R10 2.06404 0.00001 0.00000 -0.00019 -0.00019 2.06385 R11 4.14699 0.00121 0.00000 0.02120 0.02092 4.16791 R12 2.08198 0.00012 0.00000 0.00312 0.00312 2.08510 R13 2.80944 0.00176 0.00000 0.01817 0.01857 2.82801 R14 2.63563 -0.00285 0.00000 -0.03966 -0.03971 2.59592 R15 2.08392 -0.00007 0.00000 -0.00309 -0.00309 2.08083 R16 2.82266 -0.00198 0.00000 -0.02257 -0.02224 2.80042 R17 2.61859 0.00756 0.00000 0.08559 0.08570 2.70429 R18 2.12461 0.00002 0.00000 -0.00128 -0.00128 2.12333 R19 2.12777 0.00004 0.00000 -0.00064 -0.00064 2.12713 R20 2.87684 -0.00006 0.00000 0.00087 0.00177 2.87861 R21 2.12350 -0.00003 0.00000 0.00157 0.00157 2.12507 R22 2.12816 -0.00006 0.00000 0.00001 0.00001 2.12817 R23 2.64387 -0.00023 0.00000 -0.00649 -0.00642 2.63745 R24 2.07804 0.00015 0.00000 -0.00305 -0.00305 2.07498 R25 2.07761 0.00001 0.00000 0.00243 0.00243 2.08004 A1 2.02813 -0.00008 0.00000 0.00229 0.00275 2.03088 A2 1.90218 0.00010 0.00000 0.00119 -0.00034 1.90184 A3 2.35283 -0.00002 0.00000 -0.00314 -0.00275 2.35008 A4 1.88416 -0.00036 0.00000 -0.00173 -0.00352 1.88065 A5 2.02536 -0.00019 0.00000 -0.00365 -0.00288 2.02248 A6 1.90239 0.00036 0.00000 0.00469 0.00315 1.90555 A7 2.35540 -0.00017 0.00000 -0.00112 -0.00039 2.35502 A8 2.09998 0.00004 0.00000 0.01788 0.01879 2.11877 A9 1.86679 0.00038 0.00000 0.00326 0.00194 1.86874 A10 1.72104 -0.00056 0.00000 -0.09310 -0.08987 1.63117 A11 2.19625 -0.00028 0.00000 -0.00931 -0.00885 2.18741 A12 1.58048 0.00019 0.00000 0.05113 0.05305 1.63353 A13 1.88208 0.00004 0.00000 0.00851 0.00260 1.88468 A14 1.86921 -0.00047 0.00000 -0.00802 -0.00764 1.86157 A15 2.10189 0.00001 0.00000 -0.01260 -0.01284 2.08905 A16 1.76113 0.00022 0.00000 0.04430 0.04587 1.80701 A17 2.20132 0.00054 0.00000 0.02188 0.02210 2.22342 A18 1.86809 0.00005 0.00000 -0.02066 -0.02503 1.84306 A19 1.54223 -0.00036 0.00000 -0.02159 -0.01890 1.52333 A20 1.70419 -0.00004 0.00000 -0.02188 -0.02062 1.68357 A21 1.71890 -0.00079 0.00000 -0.02743 -0.02957 1.68933 A22 1.61645 0.00094 0.00000 0.04810 0.04778 1.66423 A23 2.02977 -0.00005 0.00000 -0.01263 -0.01296 2.01681 A24 2.09734 -0.00056 0.00000 0.00252 0.00253 2.09987 A25 2.09561 0.00055 0.00000 0.01027 0.01076 2.10637 A26 1.69720 0.00012 0.00000 0.00669 0.00822 1.70542 A27 1.75950 0.00019 0.00000 0.05189 0.05037 1.80987 A28 1.61274 -0.00053 0.00000 -0.02519 -0.02565 1.58709 A29 2.01593 -0.00006 0.00000 -0.00317 -0.00368 2.01225 A30 2.11187 0.00034 0.00000 0.00370 0.00335 2.11522 A31 2.08395 -0.00018 0.00000 -0.01321 -0.01272 2.07123 A32 1.92356 0.00001 0.00000 0.00130 0.00158 1.92514 A33 1.87925 -0.00045 0.00000 0.00317 0.00314 1.88239 A34 1.97773 0.00078 0.00000 -0.00227 -0.00265 1.97508 A35 1.85169 0.00012 0.00000 -0.00278 -0.00284 1.84885 A36 1.91972 -0.00041 0.00000 0.00185 0.00122 1.92094 A37 1.90713 -0.00009 0.00000 -0.00134 -0.00046 1.90667 A38 1.98597 -0.00049 0.00000 -0.00450 -0.00515 1.98082 A39 1.92123 0.00020 0.00000 0.00435 0.00444 1.92567 A40 1.86830 0.00011 0.00000 -0.00150 -0.00122 1.86708 A41 1.92226 0.00011 0.00000 -0.00458 -0.00484 1.91742 A42 1.90168 0.00018 0.00000 0.00099 0.00165 1.90333 A43 1.85924 -0.00009 0.00000 0.00605 0.00595 1.86519 A44 2.06036 -0.00092 0.00000 -0.01480 -0.01544 2.04492 A45 2.11062 0.00078 0.00000 -0.00410 -0.00461 2.10601 A46 2.10040 0.00010 0.00000 0.00951 0.00858 2.10898 A47 2.06635 0.00033 0.00000 0.00053 0.00030 2.06665 A48 2.10673 -0.00029 0.00000 -0.00334 -0.00346 2.10327 A49 2.09832 -0.00004 0.00000 -0.00158 -0.00177 2.09655 D1 3.13829 0.00013 0.00000 0.13984 0.13830 -3.00659 D2 0.00504 0.00000 0.00000 0.10577 0.10452 0.10956 D3 -2.66230 -0.00021 0.00000 -0.10050 -0.10086 -2.76316 D4 0.00022 -0.00003 0.00000 -0.08232 -0.08167 -0.08145 D5 1.95004 -0.00010 0.00000 -0.10834 -0.11151 1.83853 D6 0.48984 -0.00037 0.00000 -0.14363 -0.14345 0.34639 D7 -3.13083 -0.00020 0.00000 -0.12545 -0.12425 3.02810 D8 -1.18101 -0.00026 0.00000 -0.15147 -0.15409 -1.33511 D9 3.12615 0.00008 0.00000 -0.09808 -0.09649 3.02966 D10 -0.00822 0.00002 0.00000 -0.08935 -0.08826 -0.09648 D11 0.00838 -0.00004 0.00000 0.03764 0.03703 0.04540 D12 2.68995 0.00026 0.00000 0.04668 0.04682 2.73676 D13 -1.94292 -0.00003 0.00000 0.04486 0.04846 -1.89446 D14 -3.12404 -0.00012 0.00000 0.04873 0.04750 -3.07655 D15 -0.44247 0.00018 0.00000 0.05778 0.05729 -0.38518 D16 1.20784 -0.00011 0.00000 0.05596 0.05893 1.26677 D17 -0.00509 0.00005 0.00000 0.02642 0.02634 0.02125 D18 -2.65292 -0.00007 0.00000 0.02917 0.02847 -2.62445 D19 1.87172 0.00011 0.00000 0.06431 0.06424 1.93596 D20 2.62347 0.00036 0.00000 0.05582 0.05645 2.67992 D21 -0.02436 0.00025 0.00000 0.05857 0.05858 0.03421 D22 -1.78291 0.00043 0.00000 0.09371 0.09435 -1.68856 D23 -1.84150 0.00050 0.00000 0.12639 0.12514 -1.71635 D24 1.79386 0.00038 0.00000 0.12914 0.12727 1.92113 D25 0.03531 0.00057 0.00000 0.16429 0.16304 0.19835 D26 1.15030 0.00017 0.00000 -0.10070 -0.10085 1.04945 D27 -0.90544 0.00015 0.00000 -0.11195 -0.11291 -1.01835 D28 -3.00939 0.00044 0.00000 -0.10050 -0.10092 -3.11031 D29 -0.95810 0.00015 0.00000 -0.11874 -0.11801 -1.07611 D30 -3.01384 0.00013 0.00000 -0.12998 -0.13006 3.13928 D31 1.16540 0.00042 0.00000 -0.11853 -0.11807 1.04732 D32 3.08788 0.00037 0.00000 -0.13222 -0.13259 2.95529 D33 1.03214 0.00035 0.00000 -0.14347 -0.14464 0.88749 D34 -1.07181 0.00063 0.00000 -0.13202 -0.13266 -1.20447 D35 -1.22096 0.00027 0.00000 -0.11175 -0.11231 -1.33328 D36 0.84135 0.00003 0.00000 -0.13649 -0.13630 0.70505 D37 2.95192 0.00067 0.00000 -0.12024 -0.12059 2.83133 D38 3.11007 0.00069 0.00000 -0.11418 -0.11359 2.99648 D39 -1.11080 0.00044 0.00000 -0.13891 -0.13758 -1.24838 D40 0.99977 0.00109 0.00000 -0.12266 -0.12187 0.87790 D41 0.88559 0.00023 0.00000 -0.12550 -0.12603 0.75956 D42 2.94791 -0.00002 0.00000 -0.15024 -0.15002 2.79789 D43 -1.22471 0.00063 0.00000 -0.13399 -0.13431 -1.35902 D44 -0.98109 0.00015 0.00000 0.01717 0.01589 -0.96520 D45 -2.99344 0.00025 0.00000 0.01802 0.01668 -2.97676 D46 1.17854 0.00018 0.00000 0.01893 0.01675 1.19529 D47 0.81533 -0.00034 0.00000 -0.02613 -0.02615 0.78918 D48 -1.19701 -0.00024 0.00000 -0.02528 -0.02536 -1.22237 D49 2.97496 -0.00030 0.00000 -0.02436 -0.02529 2.94968 D50 -2.69204 -0.00061 0.00000 -0.02529 -0.02487 -2.71691 D51 1.57880 -0.00051 0.00000 -0.02445 -0.02408 1.55472 D52 -0.53241 -0.00058 0.00000 -0.02353 -0.02400 -0.55642 D53 -1.18351 -0.00002 0.00000 0.00620 0.00821 -1.17530 D54 1.79403 -0.00002 0.00000 -0.02422 -0.02292 1.77111 D55 -2.93585 -0.00045 0.00000 0.00251 0.00296 -2.93289 D56 0.04169 -0.00045 0.00000 -0.02791 -0.02818 0.01352 D57 0.58572 -0.00029 0.00000 0.00471 0.00473 0.59045 D58 -2.71992 -0.00028 0.00000 -0.02570 -0.02640 -2.74633 D59 -1.12616 0.00005 0.00000 0.02476 0.02668 -1.09949 D60 1.04108 -0.00001 0.00000 0.01877 0.01994 1.06102 D61 3.05510 0.00005 0.00000 0.02732 0.02859 3.08369 D62 -2.93244 -0.00017 0.00000 -0.00979 -0.00913 -2.94157 D63 -0.76519 -0.00023 0.00000 -0.01577 -0.01587 -0.78107 D64 1.24882 -0.00017 0.00000 -0.00722 -0.00722 1.24161 D65 0.60190 -0.00051 0.00000 0.02242 0.02241 0.62431 D66 2.76914 -0.00058 0.00000 0.01643 0.01567 2.78482 D67 -1.50002 -0.00052 0.00000 0.02498 0.02433 -1.47569 D68 1.21225 -0.00022 0.00000 0.00220 0.00001 1.21226 D69 -1.76538 0.00007 0.00000 0.06596 0.06431 -1.70107 D70 2.95633 -0.00036 0.00000 -0.00494 -0.00570 2.95063 D71 -0.02130 -0.00007 0.00000 0.05882 0.05860 0.03729 D72 -0.60005 -0.00010 0.00000 -0.04081 -0.04108 -0.64113 D73 2.70550 0.00020 0.00000 0.02295 0.02322 2.72872 D74 -0.04322 -0.00011 0.00000 -0.00385 -0.00401 -0.04723 D75 -2.20991 -0.00010 0.00000 -0.00267 -0.00232 -2.21222 D76 2.03983 -0.00016 0.00000 -0.00795 -0.00770 2.03213 D77 2.11851 0.00016 0.00000 -0.00238 -0.00295 2.11556 D78 -0.04818 0.00017 0.00000 -0.00120 -0.00125 -0.04943 D79 -2.08163 0.00011 0.00000 -0.00648 -0.00663 -2.08826 D80 -2.13863 0.00001 0.00000 -0.00545 -0.00594 -2.14457 D81 1.97787 0.00002 0.00000 -0.00428 -0.00425 1.97362 D82 -0.05558 -0.00004 0.00000 -0.00955 -0.00963 -0.06521 D83 -0.00292 0.00000 0.00000 0.02426 0.02418 0.02126 D84 -2.98128 0.00002 0.00000 0.05469 0.05536 -2.92592 D85 2.97571 -0.00022 0.00000 -0.04043 -0.04152 2.93419 D86 -0.00265 -0.00020 0.00000 -0.00999 -0.01035 -0.01300 Item Value Threshold Converged? Maximum Force 0.007564 0.000450 NO RMS Force 0.000772 0.000300 NO Maximum Displacement 0.412504 0.001800 NO RMS Displacement 0.084577 0.001200 NO Predicted change in Energy=-2.461189D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.489389 -1.189004 -0.880708 2 8 0 -2.192029 -0.129671 -0.275369 3 6 0 -1.596790 1.078448 -0.697646 4 8 0 -2.167824 2.101887 -0.355661 5 8 0 -1.963621 -2.304753 -0.739172 6 6 0 -0.309456 -0.637947 -1.600244 7 1 0 0.171983 -1.190088 -2.409410 8 6 0 -0.384824 0.770653 -1.503314 9 1 0 -0.009710 1.505694 -2.218704 10 6 0 1.278065 1.364022 -0.181492 11 1 0 1.178522 2.451794 -0.337384 12 6 0 1.082623 -1.331660 -0.116860 13 1 0 0.862187 -2.407374 -0.198921 14 6 0 0.689959 0.837596 1.089957 15 1 0 -0.330187 1.277202 1.258983 16 1 0 1.328499 1.201942 1.942340 17 6 0 0.616996 -0.683378 1.131739 18 1 0 -0.431865 -1.009044 1.373450 19 1 0 1.276065 -1.060342 1.963491 20 6 0 2.173543 -0.742038 -0.831105 21 6 0 2.239109 0.651861 -0.856973 22 1 0 2.927097 1.159750 -1.550000 23 1 0 2.793871 -1.347275 -1.505317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407950 0.000000 3 C 2.277364 1.411446 0.000000 4 O 3.400869 2.233133 1.220845 0.000000 5 O 1.220583 2.235680 3.403283 4.428008 0.000000 6 C 1.487830 2.357482 2.327643 3.536836 2.501190 7 H 2.257673 3.356660 3.347379 4.530969 2.931378 8 C 2.334087 2.363138 1.487514 2.503673 3.540429 9 H 3.352772 3.348654 2.239415 2.912702 4.530595 10 C 3.829575 3.779085 2.934750 3.528304 4.927418 11 H 4.546247 4.245989 3.117407 3.364640 5.714826 12 C 2.686831 3.491883 3.650367 4.734097 3.257881 13 H 2.734807 3.810775 4.294909 5.434976 2.878818 14 C 3.569340 3.332503 2.912517 3.443134 4.501285 15 H 3.464707 2.792845 2.339270 2.581490 4.414876 16 H 4.650453 4.368701 3.942346 4.279602 5.506857 17 C 2.956765 3.190167 3.369203 4.210141 3.576136 18 H 2.496391 2.567114 3.162927 3.959958 2.913471 19 H 3.969100 4.231586 4.461991 5.219055 4.398695 20 C 3.690435 4.443203 4.188961 5.211663 4.423422 21 C 4.158250 4.536963 3.862833 4.666363 5.139882 22 H 5.046775 5.430721 4.604201 5.317169 6.048086 23 H 4.331455 5.277739 5.080784 6.151166 4.912990 6 7 8 9 10 6 C 0.000000 7 H 1.091509 0.000000 8 C 1.413942 2.230594 0.000000 9 H 2.251119 2.708620 1.092144 0.000000 10 C 2.922493 3.565181 2.205561 2.414264 0.000000 11 H 3.654503 4.309260 2.574816 2.417926 1.103385 12 C 2.149314 2.470848 2.914683 3.696149 2.703530 13 H 2.543094 2.616186 3.654632 4.489079 3.794296 14 C 3.226956 4.077422 2.807970 3.447192 1.496521 15 H 3.441425 4.449360 2.808890 3.499889 2.160782 16 H 4.314857 5.098732 3.872211 4.381479 2.130604 17 C 2.885154 3.604793 3.171964 4.050959 2.520603 18 H 2.999259 3.835028 3.383091 4.405189 3.312574 19 H 3.923328 4.511994 4.257914 5.072328 3.237050 20 C 2.601479 2.588057 3.047186 3.426999 2.378943 21 C 2.951481 3.174248 2.704976 2.764151 1.373701 22 H 3.702636 3.721690 3.335026 3.031778 2.152637 23 H 3.184776 2.777839 3.819650 4.063056 3.376583 11 12 13 14 15 11 H 0.000000 12 C 3.791088 0.000000 13 H 4.871422 1.101130 0.000000 14 C 2.209441 2.513218 3.495812 0.000000 15 H 2.490835 3.270342 4.138035 1.123620 0.000000 16 H 2.604182 3.274125 4.222512 1.125628 1.795517 17 C 3.507555 1.481917 2.191560 1.523297 2.181105 18 H 4.183025 2.149135 2.470273 2.179206 2.291366 19 H 4.199837 2.106868 2.581049 2.169965 2.922411 20 C 3.381477 1.431051 2.211935 2.895988 3.835944 21 C 2.152806 2.412381 3.418751 2.494975 3.386680 22 H 2.489443 3.415127 4.337469 3.475333 4.302799 23 H 4.290261 2.203730 2.561617 3.991936 4.928384 16 17 18 19 20 16 H 0.000000 17 C 2.172036 0.000000 18 H 2.882876 1.124541 0.000000 19 H 2.262990 1.126181 1.807708 0.000000 20 C 3.490724 2.505801 3.423377 2.952381 0.000000 21 C 2.994653 2.892938 3.855839 3.437165 1.395680 22 H 3.841059 3.990666 4.953065 4.472061 2.168282 23 H 4.531242 3.483333 4.336712 3.797195 1.098034 21 22 23 21 C 0.000000 22 H 1.100711 0.000000 23 H 2.173627 2.510960 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 1.434737 1.120676 -0.215757 2 8 0 2.010915 -0.035459 0.344329 3 6 0 1.392269 -1.156027 -0.250466 4 8 0 1.866174 -2.243011 0.039950 5 8 0 1.955981 2.183902 0.080349 6 6 0 0.303000 0.719882 -1.094492 7 1 0 -0.062302 1.376438 -1.886250 8 6 0 0.286890 -0.693473 -1.131874 9 1 0 -0.056453 -1.331446 -1.949116 10 6 0 -1.531493 -1.295023 -0.038200 11 1 0 -1.479757 -2.367635 -0.291743 12 6 0 -1.188318 1.363532 0.313070 13 1 0 -0.899081 2.424967 0.359816 14 6 0 -1.044323 -0.930644 1.329085 15 1 0 -0.073308 -1.451639 1.548668 16 1 0 -1.784986 -1.329510 2.076989 17 6 0 -0.888287 0.571390 1.529035 18 1 0 0.148118 0.801835 1.899644 19 1 0 -1.604509 0.912206 2.328507 20 6 0 -2.234394 0.917960 -0.555893 21 6 0 -2.377345 -0.459832 -0.726708 22 1 0 -3.020599 -0.853254 -1.528586 23 1 0 -2.748110 1.623945 -1.221746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199978 0.8821979 0.6781150 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 470.8289047730 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999308 -0.030100 -0.001264 0.021833 Ang= -4.26 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) = -0.465840407448E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-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 -0.001588387 0.000073629 -0.001652857 2 8 -0.002279612 0.000383181 -0.002369286 3 6 0.000661152 0.000746731 0.000624116 4 8 0.000628359 -0.000251818 0.000441827 5 8 0.000898799 -0.000439309 0.001727407 6 6 -0.001185348 0.005682251 0.002355052 7 1 0.000115573 -0.001241278 0.000293669 8 6 0.001131443 -0.004824152 -0.000116309 9 1 0.000819728 -0.001712736 -0.000505836 10 6 -0.018557459 0.013016417 0.016798293 11 1 -0.000145915 -0.000063500 0.000887470 12 6 0.030978820 0.011737626 -0.020949257 13 1 0.001784815 -0.000283650 -0.002398493 14 6 0.002362043 0.001005407 -0.003000329 15 1 0.000445257 0.000313261 0.000474397 16 1 0.000663332 -0.000097735 -0.000651895 17 6 -0.001523282 0.004212581 0.002198793 18 1 0.000162029 0.000131080 -0.000009391 19 1 -0.000592169 -0.000153812 0.000735899 20 6 -0.028270167 -0.015528672 0.013695044 21 6 0.011651053 -0.011489635 -0.011057069 22 1 0.001380846 -0.000499999 0.000514940 23 1 0.000459090 -0.000715868 0.001963818 ------------------------------------------------------------------- Cartesian Forces: Max 0.030978820 RMS 0.007709830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032077128 RMS 0.003340196 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 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 --- -0.05546 -0.00151 0.00363 0.00765 0.00960 Eigenvalues --- 0.01021 0.01248 0.01400 0.01749 0.01910 Eigenvalues --- 0.02188 0.02619 0.02634 0.02925 0.03102 Eigenvalues --- 0.03244 0.03381 0.03537 0.03585 0.03708 Eigenvalues --- 0.03763 0.03919 0.03975 0.04550 0.05535 Eigenvalues --- 0.06317 0.06734 0.06949 0.07212 0.08083 Eigenvalues --- 0.08301 0.09717 0.09800 0.10680 0.10832 Eigenvalues --- 0.12140 0.14479 0.15733 0.16812 0.23289 Eigenvalues --- 0.26942 0.27649 0.28994 0.30460 0.31877 Eigenvalues --- 0.32131 0.32232 0.32295 0.32702 0.32916 Eigenvalues --- 0.34989 0.35765 0.36529 0.36802 0.36942 Eigenvalues --- 0.38831 0.39889 0.40642 0.45360 0.59130 Eigenvalues --- 0.70709 1.18715 1.19423 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D6 D18 1 -0.55240 -0.55068 -0.14289 0.13776 0.13379 R8 D72 D3 D52 D57 1 0.13221 -0.13199 0.12989 -0.12921 0.12792 RFO step: Lambda0=1.410241843D-04 Lambda=-6.24102701D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08980375 RMS(Int)= 0.00300933 Iteration 2 RMS(Cart)= 0.00406574 RMS(Int)= 0.00070593 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00070592 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66064 0.00031 0.00000 0.00251 0.00260 2.66324 R2 2.30657 0.00025 0.00000 -0.00024 -0.00024 2.30633 R3 2.81159 0.00136 0.00000 -0.00288 -0.00308 2.80851 R4 2.66725 -0.00040 0.00000 -0.00266 -0.00240 2.66485 R5 2.30706 -0.00038 0.00000 -0.00009 -0.00009 2.30698 R6 2.81099 -0.00033 0.00000 0.00755 0.00764 2.81863 R7 2.06265 0.00046 0.00000 0.00010 0.00010 2.06275 R8 2.67196 -0.00342 0.00000 -0.01270 -0.01278 2.65918 R9 4.06161 0.00054 0.00000 0.00994 0.01015 4.07176 R10 2.06385 -0.00054 0.00000 0.00144 0.00144 2.06529 R11 4.16791 -0.00047 0.00000 -0.08355 -0.08353 4.08437 R12 2.08510 -0.00017 0.00000 -0.00440 -0.00440 2.08070 R13 2.82801 -0.00737 0.00000 -0.01927 -0.01987 2.80814 R14 2.59592 0.01787 0.00000 0.09303 0.09341 2.68932 R15 2.08083 0.00010 0.00000 0.00553 0.00553 2.08636 R16 2.80042 0.00704 0.00000 0.02164 0.02139 2.82180 R17 2.70429 -0.03208 0.00000 -0.09730 -0.09686 2.60743 R18 2.12333 -0.00021 0.00000 -0.00050 -0.00050 2.12283 R19 2.12713 -0.00015 0.00000 0.00152 0.00152 2.12864 R20 2.87861 -0.00084 0.00000 -0.00266 -0.00379 2.87482 R21 2.12507 -0.00019 0.00000 -0.00192 -0.00192 2.12315 R22 2.12817 0.00025 0.00000 0.00034 0.00034 2.12851 R23 2.63745 0.00098 0.00000 -0.00631 -0.00545 2.63200 R24 2.07498 -0.00055 0.00000 0.00477 0.00477 2.07976 R25 2.08004 0.00031 0.00000 -0.00396 -0.00396 2.07608 A1 2.03088 -0.00031 0.00000 0.00022 0.00052 2.03140 A2 1.90184 0.00031 0.00000 -0.00325 -0.00385 1.89800 A3 2.35008 0.00001 0.00000 0.00287 0.00315 2.35323 A4 1.88065 -0.00071 0.00000 -0.00231 -0.00239 1.87825 A5 2.02248 0.00020 0.00000 0.00032 0.00036 2.02284 A6 1.90555 -0.00023 0.00000 0.00402 0.00386 1.90941 A7 2.35502 0.00002 0.00000 -0.00458 -0.00456 2.35046 A8 2.11877 -0.00048 0.00000 -0.00292 -0.00298 2.11579 A9 1.86874 -0.00083 0.00000 0.00816 0.00858 1.87731 A10 1.63117 0.00315 0.00000 0.02310 0.02389 1.65506 A11 2.18741 0.00131 0.00000 0.01260 0.01153 2.19894 A12 1.63353 -0.00277 0.00000 -0.02178 -0.02090 1.61263 A13 1.88468 0.00004 0.00000 -0.03471 -0.03635 1.84833 A14 1.86157 0.00155 0.00000 -0.00598 -0.00706 1.85451 A15 2.08905 0.00003 0.00000 -0.00428 -0.00462 2.08443 A16 1.80701 -0.00194 0.00000 0.04890 0.04994 1.85695 A17 2.22342 -0.00172 0.00000 -0.01477 -0.01473 2.20869 A18 1.84306 0.00083 0.00000 0.02776 0.02540 1.86846 A19 1.52333 0.00098 0.00000 -0.02069 -0.01974 1.50358 A20 1.68357 0.00078 0.00000 0.03261 0.03317 1.71674 A21 1.68933 0.00374 0.00000 0.01093 0.01086 1.70018 A22 1.66423 -0.00465 0.00000 0.01643 0.01565 1.67988 A23 2.01681 0.00016 0.00000 0.03012 0.02907 2.04588 A24 2.09987 0.00274 0.00000 -0.01198 -0.01236 2.08750 A25 2.10637 -0.00277 0.00000 -0.04013 -0.04069 2.06569 A26 1.70542 -0.00017 0.00000 0.00375 0.00452 1.70994 A27 1.80987 -0.00211 0.00000 -0.02187 -0.02236 1.78751 A28 1.58709 0.00218 0.00000 -0.00368 -0.00376 1.58333 A29 2.01225 0.00106 0.00000 -0.00224 -0.00243 2.00982 A30 2.11522 -0.00325 0.00000 -0.01502 -0.01462 2.10060 A31 2.07123 0.00210 0.00000 0.02627 0.02585 2.09709 A32 1.92514 0.00000 0.00000 0.00302 0.00376 1.92890 A33 1.88239 0.00127 0.00000 -0.00316 -0.00208 1.88031 A34 1.97508 -0.00268 0.00000 -0.00303 -0.00598 1.96909 A35 1.84885 -0.00038 0.00000 0.00003 -0.00043 1.84842 A36 1.92094 0.00179 0.00000 0.00154 0.00246 1.92340 A37 1.90667 0.00013 0.00000 0.00168 0.00252 1.90919 A38 1.98082 0.00216 0.00000 0.00657 0.00407 1.98490 A39 1.92567 0.00033 0.00000 0.00241 0.00342 1.92909 A40 1.86708 -0.00128 0.00000 -0.00333 -0.00284 1.86424 A41 1.91742 -0.00140 0.00000 -0.00213 -0.00177 1.91565 A42 1.90333 -0.00002 0.00000 0.00213 0.00323 1.90657 A43 1.86519 0.00010 0.00000 -0.00646 -0.00683 1.85836 A44 2.04492 0.00452 0.00000 0.01273 0.01147 2.05638 A45 2.10601 -0.00307 0.00000 0.00424 0.00437 2.11038 A46 2.10898 -0.00113 0.00000 -0.00725 -0.00724 2.10174 A47 2.06665 -0.00304 0.00000 -0.00920 -0.01028 2.05637 A48 2.10327 0.00251 0.00000 0.00257 0.00289 2.10616 A49 2.09655 0.00054 0.00000 0.01216 0.01237 2.10892 D1 -3.00659 -0.00096 0.00000 0.00545 0.00481 -3.00178 D2 0.10956 -0.00072 0.00000 0.00009 -0.00039 0.10917 D3 -2.76316 -0.00005 0.00000 -0.07189 -0.07168 -2.83484 D4 -0.08145 0.00033 0.00000 -0.03285 -0.03284 -0.11429 D5 1.83853 0.00132 0.00000 -0.06018 -0.06143 1.77710 D6 0.34639 0.00025 0.00000 -0.07873 -0.07835 0.26804 D7 3.02810 0.00062 0.00000 -0.03969 -0.03951 2.98859 D8 -1.33511 0.00162 0.00000 -0.06702 -0.06810 -1.40321 D9 3.02966 0.00026 0.00000 0.01785 0.01842 3.04808 D10 -0.09648 0.00084 0.00000 0.03083 0.03124 -0.06524 D11 0.04540 -0.00057 0.00000 -0.05120 -0.05143 -0.00603 D12 2.73676 -0.00129 0.00000 -0.10314 -0.10306 2.63370 D13 -1.89446 -0.00127 0.00000 -0.09999 -0.09852 -1.99298 D14 -3.07655 0.00015 0.00000 -0.03479 -0.03531 -3.11186 D15 -0.38518 -0.00056 0.00000 -0.08673 -0.08694 -0.47213 D16 1.26677 -0.00054 0.00000 -0.08358 -0.08240 1.18438 D17 0.02125 0.00014 0.00000 0.04981 0.04988 0.07114 D18 -2.62445 0.00023 0.00000 0.10316 0.10266 -2.52180 D19 1.93596 -0.00106 0.00000 0.11372 0.11421 2.05017 D20 2.67992 -0.00010 0.00000 0.08552 0.08615 2.76607 D21 0.03421 -0.00002 0.00000 0.13887 0.13892 0.17313 D22 -1.68856 -0.00130 0.00000 0.14943 0.15048 -1.53808 D23 -1.71635 -0.00306 0.00000 0.03370 0.03372 -1.68263 D24 1.92113 -0.00298 0.00000 0.08705 0.08649 2.00762 D25 0.19835 -0.00426 0.00000 0.09761 0.09805 0.29640 D26 1.04945 0.00057 0.00000 -0.09777 -0.09747 0.95198 D27 -1.01835 0.00010 0.00000 -0.09043 -0.09012 -1.10847 D28 -3.11031 -0.00238 0.00000 -0.11325 -0.11248 3.06039 D29 -1.07611 0.00101 0.00000 -0.09500 -0.09455 -1.17066 D30 3.13928 0.00054 0.00000 -0.08766 -0.08720 3.05208 D31 1.04732 -0.00194 0.00000 -0.11047 -0.10956 0.93776 D32 2.95529 0.00084 0.00000 -0.08680 -0.08674 2.86855 D33 0.88749 0.00037 0.00000 -0.07945 -0.07939 0.80810 D34 -1.20447 -0.00211 0.00000 -0.10227 -0.10176 -1.30622 D35 -1.33328 0.00045 0.00000 -0.10069 -0.10020 -1.43347 D36 0.70505 0.00146 0.00000 -0.06159 -0.06097 0.64408 D37 2.83133 -0.00161 0.00000 -0.09740 -0.09741 2.73392 D38 2.99648 -0.00079 0.00000 -0.12388 -0.12415 2.87233 D39 -1.24838 0.00022 0.00000 -0.08477 -0.08492 -1.33330 D40 0.87790 -0.00285 0.00000 -0.12059 -0.12136 0.75654 D41 0.75956 0.00057 0.00000 -0.10620 -0.10610 0.65346 D42 2.79789 0.00158 0.00000 -0.06710 -0.06687 2.73101 D43 -1.35902 -0.00149 0.00000 -0.10291 -0.10331 -1.46233 D44 -0.96520 -0.00179 0.00000 -0.08880 -0.08969 -1.05489 D45 -2.97676 -0.00206 0.00000 -0.08866 -0.09001 -3.06677 D46 1.19529 -0.00141 0.00000 -0.08668 -0.08799 1.10730 D47 0.78918 0.00102 0.00000 -0.04013 -0.03931 0.74987 D48 -1.22237 0.00076 0.00000 -0.04000 -0.03962 -1.26200 D49 2.94968 0.00140 0.00000 -0.03802 -0.03760 2.91207 D50 -2.71691 0.00201 0.00000 -0.10589 -0.10501 -2.82191 D51 1.55472 0.00175 0.00000 -0.10576 -0.10532 1.44940 D52 -0.55642 0.00239 0.00000 -0.10378 -0.10330 -0.65972 D53 -1.17530 -0.00017 0.00000 0.02411 0.02547 -1.14982 D54 1.77111 -0.00007 0.00000 0.05735 0.05796 1.82907 D55 -2.93289 0.00120 0.00000 -0.02186 -0.02031 -2.95320 D56 0.01352 0.00130 0.00000 0.01138 0.01218 0.02570 D57 0.59045 0.00077 0.00000 0.03874 0.03862 0.62907 D58 -2.74633 0.00087 0.00000 0.07198 0.07110 -2.67522 D59 -1.09949 -0.00044 0.00000 -0.07530 -0.07409 -1.17357 D60 1.06102 -0.00043 0.00000 -0.07140 -0.07075 0.99027 D61 3.08369 -0.00086 0.00000 -0.07967 -0.07866 3.00503 D62 -2.94157 0.00053 0.00000 -0.06661 -0.06612 -3.00769 D63 -0.78107 0.00054 0.00000 -0.06271 -0.06278 -0.84385 D64 1.24161 0.00011 0.00000 -0.07099 -0.07070 1.17091 D65 0.62431 0.00159 0.00000 -0.08390 -0.08385 0.54046 D66 2.78482 0.00160 0.00000 -0.08000 -0.08051 2.70431 D67 -1.47569 0.00117 0.00000 -0.08828 -0.08843 -1.56412 D68 1.21226 0.00019 0.00000 -0.00628 -0.00742 1.20485 D69 -1.70107 -0.00125 0.00000 -0.05226 -0.05312 -1.75419 D70 2.95063 0.00094 0.00000 -0.00594 -0.00610 2.94453 D71 0.03729 -0.00049 0.00000 -0.05192 -0.05180 -0.01451 D72 -0.64113 0.00100 0.00000 0.01644 0.01632 -0.62481 D73 2.72872 -0.00043 0.00000 -0.02954 -0.02938 2.69934 D74 -0.04723 0.00149 0.00000 0.13993 0.14027 0.09304 D75 -2.21222 0.00055 0.00000 0.13361 0.13416 -2.07807 D76 2.03213 0.00124 0.00000 0.14138 0.14153 2.17366 D77 2.11556 0.00090 0.00000 0.14286 0.14270 2.25826 D78 -0.04943 -0.00004 0.00000 0.13654 0.13658 0.08715 D79 -2.08826 0.00065 0.00000 0.14431 0.14396 -1.94430 D80 -2.14457 0.00153 0.00000 0.14474 0.14504 -1.99953 D81 1.97362 0.00060 0.00000 0.13841 0.13893 2.11255 D82 -0.06521 0.00128 0.00000 0.14618 0.14630 0.08109 D83 0.02126 -0.00024 0.00000 0.00625 0.00625 0.02752 D84 -2.92592 -0.00056 0.00000 -0.02577 -0.02518 -2.95111 D85 2.93419 0.00093 0.00000 0.05390 0.05331 2.98750 D86 -0.01300 0.00061 0.00000 0.02189 0.02187 0.00888 Item Value Threshold Converged? Maximum Force 0.032077 0.000450 NO RMS Force 0.003340 0.000300 NO Maximum Displacement 0.439797 0.001800 NO RMS Displacement 0.089807 0.001200 NO Predicted change in Energy=-4.010354D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490224 -1.247622 -0.989964 2 8 0 -2.226141 -0.253142 -0.314961 3 6 0 -1.629429 0.990921 -0.606236 4 8 0 -2.210865 1.974774 -0.176916 5 8 0 -1.957931 -2.374758 -0.971903 6 6 0 -0.296328 -0.618482 -1.612525 7 1 0 0.258000 -1.120465 -2.407662 8 6 0 -0.407330 0.772782 -1.433052 9 1 0 -0.089065 1.547079 -2.135632 10 6 0 1.269745 1.390986 -0.217853 11 1 0 1.214816 2.474066 -0.408245 12 6 0 1.077910 -1.301074 -0.099848 13 1 0 0.845443 -2.378869 -0.156888 14 6 0 0.751534 0.903013 1.086583 15 1 0 -0.217542 1.411380 1.340308 16 1 0 1.482362 1.215606 1.884718 17 6 0 0.577899 -0.607859 1.124567 18 1 0 -0.501071 -0.861684 1.308154 19 1 0 1.157117 -1.026225 1.995295 20 6 0 2.141945 -0.778900 -0.806247 21 6 0 2.247297 0.607212 -0.892676 22 1 0 2.962435 1.075613 -1.582699 23 1 0 2.782247 -1.426076 -1.424639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409324 0.000000 3 C 2.275456 1.410177 0.000000 4 O 3.400618 2.232240 1.220799 0.000000 5 O 1.220455 2.237133 3.401385 4.428815 0.000000 6 C 1.486198 2.354002 2.319472 3.528654 2.501165 7 H 2.254400 3.361935 3.356408 4.544450 2.923184 8 C 2.334742 2.368696 1.491555 2.505075 3.538931 9 H 3.329587 3.335075 2.240777 2.919165 4.497524 10 C 3.895617 3.864428 2.952305 3.529466 5.016703 11 H 4.637521 4.391645 3.213822 3.469596 5.821952 12 C 2.718543 3.472922 3.583204 4.642538 3.336107 13 H 2.725633 3.738761 4.205044 5.319363 2.919447 14 C 3.736677 3.488204 2.922730 3.394247 4.724653 15 H 3.757683 3.089502 2.441157 2.567629 4.765513 16 H 4.813269 4.555085 3.992315 4.297278 5.734685 17 C 3.026165 3.171862 3.228634 4.017594 3.734642 18 H 2.531545 2.445546 2.893135 3.629645 3.100080 19 H 3.996149 4.169098 4.312967 5.006775 4.508473 20 C 3.666893 4.426959 4.170796 5.189002 4.402634 21 C 4.173600 4.591907 3.906186 4.717812 5.155809 22 H 5.057166 5.504005 4.695303 5.435784 6.040541 23 H 4.298231 5.262234 5.096523 6.168773 4.855332 6 7 8 9 10 6 C 0.000000 7 H 1.091563 0.000000 8 C 1.407177 2.230900 0.000000 9 H 2.237465 2.703747 1.092907 0.000000 10 C 2.904420 3.482280 2.161357 2.355548 0.000000 11 H 3.646601 4.223010 2.564362 2.354417 1.101058 12 C 2.154682 2.455784 2.878237 3.690287 2.701464 13 H 2.553720 2.644741 3.623665 4.494642 3.794148 14 C 3.270802 4.067897 2.776416 3.391769 1.486006 15 H 3.584100 4.547929 2.852254 3.480960 2.154136 16 H 4.331089 5.037938 3.843778 4.329258 2.120559 17 C 2.873336 3.583537 3.068919 3.964530 2.505219 18 H 2.937930 3.801374 3.192879 4.222742 3.246384 19 H 3.910898 4.494810 4.175822 5.023885 3.279271 20 C 2.573130 2.496086 3.049493 3.486381 2.411503 21 C 2.913853 3.039301 2.714123 2.808359 1.423129 22 H 3.672926 3.580125 3.386652 3.136825 2.197149 23 H 3.188281 2.726087 3.874074 4.193995 3.417577 11 12 13 14 15 11 H 0.000000 12 C 3.790188 0.000000 13 H 4.873458 1.104055 0.000000 14 C 2.217510 2.524309 3.510810 0.000000 15 H 2.497676 3.333114 4.211594 1.123353 0.000000 16 H 2.629255 3.230443 4.182592 1.126429 1.795656 17 C 3.500491 1.493235 2.202313 1.521291 2.180963 18 H 4.125230 2.160721 2.502258 2.175377 2.290905 19 H 4.246454 2.114578 2.560991 2.170763 2.874129 20 C 3.405842 1.379795 2.159279 2.888751 3.869394 21 C 2.187655 2.374362 3.379832 2.498454 3.421745 22 H 2.527683 3.376229 4.295119 3.470294 4.332316 23 H 4.324466 2.162281 2.503241 3.981794 4.969389 16 17 18 19 20 16 H 0.000000 17 C 2.172765 0.000000 18 H 2.929431 1.123524 0.000000 19 H 2.267999 1.126362 1.802450 0.000000 20 C 3.413854 2.490690 3.385717 2.979881 0.000000 21 C 2.944349 2.886617 3.815080 3.492418 1.392795 22 H 3.772691 3.981128 4.909789 4.525366 2.171475 23 H 4.429451 3.468008 4.308929 3.807476 1.100560 21 22 23 21 C 0.000000 22 H 1.098614 0.000000 23 H 2.168736 2.513146 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 1.530089 1.074304 -0.180521 2 8 0 2.041197 -0.136104 0.329259 3 6 0 1.319420 -1.189659 -0.268787 4 8 0 1.708484 -2.317308 -0.009194 5 8 0 2.140813 2.088585 0.115722 6 6 0 0.342421 0.774486 -1.022150 7 1 0 -0.042748 1.503422 -1.737558 8 6 0 0.242432 -0.624800 -1.132365 9 1 0 -0.094008 -1.186322 -2.007549 10 6 0 -1.632525 -1.199861 -0.223904 11 1 0 -1.703023 -2.219346 -0.633791 12 6 0 -1.092963 1.352633 0.477207 13 1 0 -0.711670 2.370715 0.669723 14 6 0 -1.207979 -1.065101 1.193775 15 1 0 -0.352727 -1.758610 1.416284 16 1 0 -2.062067 -1.410325 1.842002 17 6 0 -0.836967 0.362679 1.565420 18 1 0 0.237759 0.403518 1.890385 19 1 0 -1.451332 0.686980 2.452029 20 6 0 -2.128638 1.152529 -0.412271 21 6 0 -2.409945 -0.155646 -0.798822 22 1 0 -3.096936 -0.361488 -1.631063 23 1 0 -2.599260 2.000688 -0.932245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2300570 0.8758052 0.6708348 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 470.5770123246 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998526 -0.042901 0.001836 0.033190 Ang= -6.22 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) = -0.464210577081E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-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 -0.000862585 0.000137712 -0.000593451 2 8 -0.001197250 0.000610859 -0.002154255 3 6 -0.000909111 0.002689276 -0.000428570 4 8 0.000873926 -0.000343489 0.000882476 5 8 0.001185695 -0.000191514 0.001960562 6 6 0.000953333 -0.007075856 0.002292781 7 1 -0.001868742 -0.000510596 -0.001959113 8 6 0.003111294 0.006258043 0.001704706 9 1 -0.000134069 -0.000473378 -0.001376442 10 6 0.015517223 -0.015386034 -0.013236238 11 1 -0.000231900 -0.000578472 0.000674730 12 6 -0.016131212 -0.010948599 0.011545624 13 1 -0.000253648 -0.000222036 -0.000040355 14 6 0.000294598 0.000457802 0.001259376 15 1 -0.000521885 0.000083455 -0.000237680 16 1 0.000398070 -0.000322506 -0.000169292 17 6 0.000741488 -0.001378250 0.000003801 18 1 -0.000215739 -0.000531540 -0.000902869 19 1 -0.000375055 0.000320524 0.000203943 20 6 0.015419831 0.010797565 -0.010283698 21 6 -0.015647669 0.016048612 0.010006502 22 1 -0.000636485 0.000424899 0.000760475 23 1 0.000489893 0.000133525 0.000086987 ------------------------------------------------------------------- Cartesian Forces: Max 0.016131212 RMS 0.005870573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021348257 RMS 0.002607133 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 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 --- -0.05582 -0.00320 0.00380 0.00764 0.00966 Eigenvalues --- 0.01021 0.01251 0.01394 0.01751 0.01916 Eigenvalues --- 0.02187 0.02615 0.02640 0.02934 0.03105 Eigenvalues --- 0.03248 0.03390 0.03563 0.03580 0.03706 Eigenvalues --- 0.03766 0.03926 0.03977 0.04557 0.05523 Eigenvalues --- 0.06300 0.06725 0.06949 0.07210 0.08086 Eigenvalues --- 0.08297 0.09806 0.09968 0.10708 0.10874 Eigenvalues --- 0.12127 0.14480 0.15750 0.16808 0.23285 Eigenvalues --- 0.26997 0.27639 0.28999 0.30472 0.31939 Eigenvalues --- 0.32135 0.32232 0.32429 0.32706 0.32964 Eigenvalues --- 0.35460 0.35972 0.36524 0.36827 0.36942 Eigenvalues --- 0.39219 0.40534 0.40762 0.45447 0.59117 Eigenvalues --- 0.70619 1.18716 1.19422 Eigenvectors required to have negative eigenvalues: R11 R9 D20 D18 R8 1 -0.55465 -0.54614 -0.13916 0.13888 0.13356 D6 D52 D72 D57 R17 1 0.13328 -0.13320 -0.13140 0.12840 0.12612 RFO step: Lambda0=6.337290288D-05 Lambda=-5.80202826D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06108716 RMS(Int)= 0.00309636 Iteration 2 RMS(Cart)= 0.00337293 RMS(Int)= 0.00061739 Iteration 3 RMS(Cart)= 0.00001079 RMS(Int)= 0.00061730 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66324 0.00117 0.00000 0.00518 0.00508 2.66831 R2 2.30633 -0.00025 0.00000 -0.00044 -0.00044 2.30588 R3 2.80851 -0.00018 0.00000 -0.00333 -0.00317 2.80534 R4 2.66485 0.00093 0.00000 -0.00291 -0.00314 2.66171 R5 2.30698 -0.00038 0.00000 -0.00124 -0.00124 2.30574 R6 2.81863 0.00014 0.00000 0.00387 0.00382 2.82245 R7 2.06275 0.00071 0.00000 0.00054 0.00054 2.06330 R8 2.65918 0.00502 0.00000 0.00471 0.00451 2.66369 R9 4.07176 -0.00039 0.00000 0.14814 0.14814 4.21990 R10 2.06529 0.00051 0.00000 0.00484 0.00484 2.07013 R11 4.08437 -0.00083 0.00000 -0.03502 -0.03527 4.04910 R12 2.08070 -0.00067 0.00000 0.00339 0.00339 2.08409 R13 2.80814 0.00241 0.00000 0.00653 0.00677 2.81491 R14 2.68932 -0.02135 0.00000 -0.11168 -0.11148 2.57784 R15 2.08636 0.00027 0.00000 -0.00478 -0.00478 2.08158 R16 2.82180 -0.00266 0.00000 -0.00162 -0.00178 2.82002 R17 2.60743 0.01880 0.00000 0.05384 0.05401 2.66144 R18 2.12283 0.00043 0.00000 -0.00159 -0.00159 2.12124 R19 2.12864 0.00005 0.00000 0.00044 0.00044 2.12908 R20 2.87482 0.00078 0.00000 0.00154 0.00153 2.87635 R21 2.12315 0.00018 0.00000 0.00359 0.00359 2.12674 R22 2.12851 -0.00015 0.00000 -0.00288 -0.00288 2.12564 R23 2.63200 0.00129 0.00000 0.01751 0.01787 2.64987 R24 2.07976 0.00016 0.00000 -0.00375 -0.00375 2.07601 R25 2.07608 -0.00071 0.00000 0.00268 0.00268 2.07876 A1 2.03140 0.00026 0.00000 -0.00610 -0.00570 2.02570 A2 1.89800 -0.00086 0.00000 0.00182 0.00071 1.89870 A3 2.35323 0.00061 0.00000 0.00512 0.00552 2.35874 A4 1.87825 0.00167 0.00000 0.00862 0.00656 1.88482 A5 2.02284 0.00027 0.00000 0.00363 0.00419 2.02703 A6 1.90941 -0.00047 0.00000 -0.00482 -0.00620 1.90321 A7 2.35046 0.00021 0.00000 0.00188 0.00245 2.35291 A8 2.11579 0.00045 0.00000 0.01139 0.01172 2.12751 A9 1.87731 0.00027 0.00000 -0.00134 -0.00184 1.87547 A10 1.65506 -0.00068 0.00000 0.03008 0.03050 1.68556 A11 2.19894 -0.00082 0.00000 0.00215 0.00189 2.20083 A12 1.61263 0.00154 0.00000 -0.03052 -0.03063 1.58200 A13 1.84833 -0.00079 0.00000 -0.02009 -0.02053 1.82780 A14 1.85451 -0.00051 0.00000 0.00453 0.00370 1.85822 A15 2.08443 -0.00025 0.00000 -0.01452 -0.01455 2.06987 A16 1.85695 0.00084 0.00000 -0.01466 -0.01430 1.84264 A17 2.20869 0.00065 0.00000 -0.01463 -0.01497 2.19372 A18 1.86846 -0.00040 0.00000 0.01639 0.01636 1.88482 A19 1.50358 -0.00011 0.00000 0.03739 0.03762 1.54121 A20 1.71674 -0.00056 0.00000 -0.02085 -0.02075 1.69599 A21 1.70018 -0.00147 0.00000 0.03714 0.03663 1.73681 A22 1.67988 0.00269 0.00000 0.01023 0.01015 1.69003 A23 2.04588 -0.00033 0.00000 -0.01318 -0.01239 2.03348 A24 2.08750 -0.00237 0.00000 -0.00791 -0.00772 2.07979 A25 2.06569 0.00240 0.00000 0.00992 0.00860 2.07429 A26 1.70994 0.00000 0.00000 0.01312 0.01292 1.72287 A27 1.78751 0.00138 0.00000 -0.06538 -0.06596 1.72155 A28 1.58333 -0.00174 0.00000 -0.02021 -0.01975 1.56358 A29 2.00982 0.00003 0.00000 0.00148 0.00161 2.01143 A30 2.10060 0.00329 0.00000 0.02476 0.02462 2.12522 A31 2.09709 -0.00310 0.00000 0.00413 0.00101 2.09809 A32 1.92890 -0.00019 0.00000 0.01337 0.01420 1.94309 A33 1.88031 -0.00098 0.00000 -0.02028 -0.01953 1.86078 A34 1.96909 0.00173 0.00000 -0.00900 -0.01181 1.95729 A35 1.84842 0.00052 0.00000 0.01671 0.01639 1.86481 A36 1.92340 -0.00091 0.00000 0.00262 0.00370 1.92711 A37 1.90919 -0.00024 0.00000 -0.00247 -0.00225 1.90693 A38 1.98490 -0.00150 0.00000 0.00440 0.00104 1.98593 A39 1.92909 -0.00091 0.00000 -0.02714 -0.02595 1.90314 A40 1.86424 0.00150 0.00000 0.02786 0.02870 1.89294 A41 1.91565 0.00163 0.00000 0.00452 0.00529 1.92095 A42 1.90657 -0.00049 0.00000 0.00042 0.00117 1.90774 A43 1.85836 -0.00016 0.00000 -0.01021 -0.01048 1.84788 A44 2.05638 -0.00350 0.00000 -0.00254 -0.00322 2.05316 A45 2.11038 0.00207 0.00000 0.00055 0.00061 2.11098 A46 2.10174 0.00143 0.00000 0.00705 0.00728 2.10902 A47 2.05637 0.00409 0.00000 0.01133 0.01062 2.06699 A48 2.10616 -0.00282 0.00000 0.00963 0.00984 2.11600 A49 2.10892 -0.00115 0.00000 -0.01670 -0.01657 2.09235 D1 -3.00178 -0.00114 0.00000 -0.11630 -0.11664 -3.11841 D2 0.10917 -0.00084 0.00000 -0.09340 -0.09383 0.01534 D3 -2.83484 0.00121 0.00000 0.02112 0.02105 -2.81378 D4 -0.11429 0.00078 0.00000 0.04765 0.04759 -0.06670 D5 1.77710 -0.00026 0.00000 0.03684 0.03638 1.81348 D6 0.26804 0.00157 0.00000 0.04974 0.04978 0.31782 D7 2.98859 0.00114 0.00000 0.07627 0.07632 3.06490 D8 -1.40321 0.00010 0.00000 0.06545 0.06510 -1.33811 D9 3.04808 0.00091 0.00000 0.12481 0.12492 -3.11019 D10 -0.06524 0.00071 0.00000 0.10442 0.10441 0.03917 D11 -0.00603 -0.00028 0.00000 -0.07473 -0.07465 -0.08068 D12 2.63370 -0.00026 0.00000 -0.11995 -0.11992 2.51378 D13 -1.99298 0.00002 0.00000 -0.08880 -0.08839 -2.08138 D14 -3.11186 -0.00054 0.00000 -0.10052 -0.10058 3.07075 D15 -0.47213 -0.00052 0.00000 -0.14574 -0.14586 -0.61798 D16 1.18438 -0.00023 0.00000 -0.11459 -0.11433 1.07005 D17 0.07114 -0.00022 0.00000 0.01612 0.01611 0.08724 D18 -2.52180 0.00013 0.00000 0.06488 0.06476 -2.45704 D19 2.05017 0.00032 0.00000 0.00890 0.00893 2.05910 D20 2.76607 -0.00027 0.00000 0.04706 0.04705 2.81311 D21 0.17313 0.00009 0.00000 0.09581 0.09570 0.26883 D22 -1.53808 0.00028 0.00000 0.03984 0.03987 -1.49821 D23 -1.68263 0.00073 0.00000 -0.00912 -0.00919 -1.69182 D24 2.00762 0.00108 0.00000 0.03963 0.03947 2.04708 D25 0.29640 0.00127 0.00000 -0.01634 -0.01636 0.28004 D26 0.95198 0.00108 0.00000 0.01539 0.01556 0.96753 D27 -1.10847 0.00066 0.00000 0.02761 0.02753 -1.08095 D28 3.06039 0.00412 0.00000 0.03834 0.03832 3.09871 D29 -1.17066 0.00050 0.00000 0.00466 0.00499 -1.16567 D30 3.05208 0.00008 0.00000 0.01689 0.01696 3.06904 D31 0.93776 0.00354 0.00000 0.02762 0.02775 0.96551 D32 2.86855 0.00099 0.00000 0.02012 0.01938 2.88793 D33 0.80810 0.00057 0.00000 0.03235 0.03135 0.83945 D34 -1.30622 0.00403 0.00000 0.04308 0.04215 -1.26408 D35 -1.43347 0.00082 0.00000 0.02917 0.02907 -1.40440 D36 0.64408 0.00000 0.00000 0.01963 0.01982 0.66390 D37 2.73392 0.00274 0.00000 0.03944 0.03920 2.77312 D38 2.87233 0.00119 0.00000 0.02335 0.02420 2.89653 D39 -1.33330 0.00037 0.00000 0.01380 0.01495 -1.31836 D40 0.75654 0.00312 0.00000 0.03362 0.03433 0.79087 D41 0.65346 0.00060 0.00000 0.02389 0.02369 0.67714 D42 2.73101 -0.00022 0.00000 0.01435 0.01443 2.74544 D43 -1.46233 0.00253 0.00000 0.03416 0.03381 -1.42852 D44 -1.05489 0.00117 0.00000 -0.07568 -0.07522 -1.13011 D45 -3.06677 0.00120 0.00000 -0.09124 -0.09106 3.12535 D46 1.10730 0.00109 0.00000 -0.06872 -0.06835 1.03896 D47 0.74987 -0.00038 0.00000 -0.08232 -0.08218 0.66769 D48 -1.26200 -0.00034 0.00000 -0.09788 -0.09803 -1.36003 D49 2.91207 -0.00045 0.00000 -0.07535 -0.07531 2.83676 D50 -2.82191 -0.00169 0.00000 -0.11133 -0.11106 -2.93298 D51 1.44940 -0.00165 0.00000 -0.12689 -0.12691 1.32249 D52 -0.65972 -0.00176 0.00000 -0.10437 -0.10419 -0.76391 D53 -1.14982 -0.00064 0.00000 -0.04408 -0.04425 -1.19407 D54 1.82907 0.00007 0.00000 -0.01634 -0.01602 1.81305 D55 -2.95320 -0.00104 0.00000 -0.02383 -0.02413 -2.97733 D56 0.02570 -0.00033 0.00000 0.00390 0.00410 0.02979 D57 0.62907 -0.00025 0.00000 0.00707 0.00654 0.63561 D58 -2.67522 0.00046 0.00000 0.03481 0.03478 -2.64045 D59 -1.17357 0.00020 0.00000 -0.09572 -0.09557 -1.26915 D60 0.99027 0.00052 0.00000 -0.10767 -0.10781 0.88246 D61 3.00503 0.00070 0.00000 -0.11812 -0.11802 2.88701 D62 -3.00769 -0.00057 0.00000 -0.07579 -0.07569 -3.08338 D63 -0.84385 -0.00025 0.00000 -0.08774 -0.08792 -0.93177 D64 1.17091 -0.00007 0.00000 -0.09819 -0.09813 1.07278 D65 0.54046 -0.00197 0.00000 -0.15908 -0.15872 0.38174 D66 2.70431 -0.00165 0.00000 -0.17103 -0.17096 2.53335 D67 -1.56412 -0.00148 0.00000 -0.18148 -0.18117 -1.74529 D68 1.20485 0.00030 0.00000 -0.02567 -0.02512 1.17973 D69 -1.75419 0.00022 0.00000 -0.05754 -0.05729 -1.81148 D70 2.94453 -0.00036 0.00000 -0.01965 -0.01941 2.92512 D71 -0.01451 -0.00045 0.00000 -0.05152 -0.05158 -0.06609 D72 -0.62481 0.00025 0.00000 0.06225 0.06332 -0.56149 D73 2.69934 0.00017 0.00000 0.03038 0.03115 2.73049 D74 0.09304 -0.00108 0.00000 0.14958 0.14965 0.24268 D75 -2.07807 -0.00004 0.00000 0.17857 0.17888 -1.89919 D76 2.17366 -0.00049 0.00000 0.18806 0.18784 2.36150 D77 2.25826 -0.00076 0.00000 0.16247 0.16235 2.42061 D78 0.08715 0.00028 0.00000 0.19146 0.19158 0.27874 D79 -1.94430 -0.00017 0.00000 0.20095 0.20054 -1.74376 D80 -1.99953 -0.00079 0.00000 0.18274 0.18304 -1.81649 D81 2.11255 0.00025 0.00000 0.21172 0.21227 2.32482 D82 0.08109 -0.00020 0.00000 0.22121 0.22123 0.30232 D83 0.02752 0.00029 0.00000 0.01633 0.01640 0.04392 D84 -2.95111 -0.00027 0.00000 -0.01403 -0.01397 -2.96508 D85 2.98750 0.00044 0.00000 0.04733 0.04781 3.03531 D86 0.00888 -0.00011 0.00000 0.01697 0.01743 0.02631 Item Value Threshold Converged? Maximum Force 0.021348 0.000450 NO RMS Force 0.002607 0.000300 NO Maximum Displacement 0.313642 0.001800 NO RMS Displacement 0.061556 0.001200 NO Predicted change in Energy=-5.035336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.526940 -1.247714 -1.008260 2 8 0 -2.283543 -0.228443 -0.389864 3 6 0 -1.619082 0.995455 -0.600778 4 8 0 -2.132348 1.979960 -0.094758 5 8 0 -1.986941 -2.375609 -0.936206 6 6 0 -0.318128 -0.641297 -1.620499 7 1 0 0.255020 -1.153991 -2.395602 8 6 0 -0.406647 0.753708 -1.438831 9 1 0 -0.116585 1.513471 -2.172771 10 6 0 1.256105 1.371450 -0.236838 11 1 0 1.169937 2.454086 -0.428559 12 6 0 1.128231 -1.325889 -0.062934 13 1 0 0.919149 -2.406590 -0.104545 14 6 0 0.789039 0.892678 1.094138 15 1 0 -0.133274 1.440586 1.424552 16 1 0 1.601892 1.147375 1.831543 17 6 0 0.548551 -0.610206 1.111246 18 1 0 -0.555149 -0.824001 1.163328 19 1 0 0.991145 -1.046986 2.048581 20 6 0 2.179532 -0.745223 -0.798535 21 6 0 2.209448 0.653228 -0.897258 22 1 0 2.908838 1.138643 -1.593893 23 1 0 2.864577 -1.366418 -1.391579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412010 0.000000 3 C 2.281740 1.408517 0.000000 4 O 3.408648 2.233157 1.220143 0.000000 5 O 1.220221 2.235348 3.407624 4.438486 0.000000 6 C 1.484522 2.355370 2.326214 3.534157 2.502205 7 H 2.260284 3.365104 3.369535 4.562352 2.940845 8 C 2.333696 2.363830 1.493578 2.507643 3.541551 9 H 3.311998 3.302837 2.235398 2.932414 4.489128 10 C 3.898775 3.887439 2.922418 3.445589 5.004689 11 H 4.616549 4.373098 3.152125 3.352806 5.792196 12 C 2.819518 3.598815 3.636708 4.643385 3.401295 13 H 2.853602 3.883680 4.273497 5.343552 3.022909 14 C 3.790134 3.591649 2.946583 3.336189 4.744477 15 H 3.884305 3.271303 2.551025 2.568175 4.855162 16 H 4.857007 4.682322 4.039052 4.283502 5.740346 17 C 3.034202 3.227976 3.194966 3.917987 3.706403 18 H 2.416548 2.398841 2.748535 3.454349 2.977509 19 H 3.965516 4.164086 4.243107 4.848970 4.420768 20 C 3.746253 4.511442 4.183125 5.149197 4.476226 21 C 4.193626 4.606709 3.855213 4.610360 5.175427 22 H 5.070876 5.502675 4.637763 5.326235 6.062274 23 H 4.409812 5.366708 5.129036 6.152174 4.976248 6 7 8 9 10 6 C 0.000000 7 H 1.091850 0.000000 8 C 1.409566 2.234397 0.000000 9 H 2.233528 2.702425 1.095466 0.000000 10 C 2.905835 3.469911 2.142694 2.377454 0.000000 11 H 3.635444 4.210054 2.529339 2.362662 1.102852 12 C 2.233076 2.496675 2.928082 3.750060 2.705963 13 H 2.635381 2.694256 3.677708 4.551614 3.795342 14 C 3.308800 4.080725 2.804445 3.446482 1.489587 15 H 3.693337 4.634239 2.957278 3.598100 2.166880 16 H 4.336176 4.997910 3.858050 4.372839 2.109023 17 C 2.866101 3.560877 3.045580 3.967012 2.498985 18 H 2.799867 3.664867 3.046711 4.097032 3.171925 19 H 3.916750 4.506007 4.166337 5.059924 3.337990 20 C 2.631488 2.534060 3.056974 3.501768 2.376663 21 C 2.930446 3.054647 2.673453 2.788796 1.364134 22 H 3.685403 3.597451 3.341356 3.103028 2.151122 23 H 3.272279 2.804099 3.898470 4.217979 3.378836 11 12 13 14 15 11 H 0.000000 12 C 3.797846 0.000000 13 H 4.877915 1.101526 0.000000 14 C 2.213975 2.525056 3.512683 0.000000 15 H 2.481846 3.384877 4.271591 1.122514 0.000000 16 H 2.646155 3.151259 4.104295 1.126662 1.806216 17 C 3.485256 1.492290 2.200565 1.522100 2.183757 18 H 4.031858 2.142284 2.507119 2.181426 2.318312 19 H 4.292516 2.134263 2.547481 2.171199 2.800312 20 C 3.375166 1.408374 2.197800 2.863285 3.881874 21 C 2.131515 2.404585 3.414052 2.457754 3.391029 22 H 2.472281 3.404161 4.329629 3.432136 4.296117 23 H 4.288994 2.186741 2.554036 3.948438 4.979656 16 17 18 19 20 16 H 0.000000 17 C 2.171969 0.000000 18 H 2.997610 1.125422 0.000000 19 H 2.288086 1.124839 1.795668 0.000000 20 C 3.291338 2.515073 3.366540 3.099903 0.000000 21 C 2.838954 2.896366 3.751162 3.612888 1.402250 22 H 3.666305 3.993395 4.842876 4.660701 2.171044 23 H 4.278089 3.492845 4.303056 3.930202 1.098577 21 22 23 21 C 0.000000 22 H 1.100034 0.000000 23 H 2.180027 2.513607 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 1.590934 1.039928 -0.198387 2 8 0 2.099128 -0.197871 0.252574 3 6 0 1.281444 -1.219644 -0.268283 4 8 0 1.569973 -2.358857 0.059885 5 8 0 2.209778 2.032358 0.149541 6 6 0 0.384271 0.788484 -1.025761 7 1 0 -0.004563 1.535366 -1.720824 8 6 0 0.231000 -0.608348 -1.136419 9 1 0 -0.084347 -1.147378 -2.036445 10 6 0 -1.639792 -1.142101 -0.238434 11 1 0 -1.701762 -2.164698 -0.646769 12 6 0 -1.113173 1.403727 0.512344 13 1 0 -0.734097 2.417269 0.718242 14 6 0 -1.266400 -1.021467 1.198541 15 1 0 -0.487489 -1.778077 1.482932 16 1 0 -2.191499 -1.265839 1.793385 17 6 0 -0.797502 0.382408 1.553589 18 1 0 0.311770 0.382439 1.743558 19 1 0 -1.275349 0.700558 2.520908 20 6 0 -2.146606 1.173075 -0.416273 21 6 0 -2.382943 -0.151627 -0.810754 22 1 0 -3.061129 -0.360479 -1.651301 23 1 0 -2.649973 2.009190 -0.920658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2318601 0.8690970 0.6678487 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 470.0876538212 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.001133 0.000523 0.012849 Ang= 1.48 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) = -0.458619247106E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-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 0.001264491 0.000842922 0.001323090 2 8 -0.000141200 -0.000779698 0.000383185 3 6 0.000320366 0.000063125 -0.001107730 4 8 -0.000340217 0.000165926 -0.000226344 5 8 0.000374268 0.000079041 0.000195467 6 6 -0.000332791 0.003518373 0.000831899 7 1 -0.001811217 -0.000547036 0.000157810 8 6 -0.003964647 -0.004003206 -0.006015214 9 1 0.002670009 -0.000493703 0.001561462 10 6 -0.017872025 0.024352884 0.018281007 11 1 -0.002186896 0.001518339 0.001811616 12 6 0.015200882 0.010818862 -0.008013319 13 1 0.001584678 0.000664231 -0.001894614 14 6 -0.001338311 -0.002842010 0.000598495 15 1 -0.000224284 -0.000409102 -0.001142155 16 1 -0.000903279 0.000068246 0.000811995 17 6 -0.001028693 -0.001723641 -0.001377094 18 1 0.000035630 0.000628983 0.001426325 19 1 0.001287283 -0.000115039 -0.000640962 20 6 -0.014975762 -0.010000538 0.011826224 21 6 0.023774845 -0.021379474 -0.016541364 22 1 -0.000114958 -0.000465298 -0.001678207 23 1 -0.001278171 0.000037814 -0.000571572 ------------------------------------------------------------------- Cartesian Forces: Max 0.024352884 RMS 0.007188698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031229142 RMS 0.003215715 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 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 --- -0.05610 -0.00160 0.00251 0.00740 0.00965 Eigenvalues --- 0.01025 0.01260 0.01409 0.01774 0.01917 Eigenvalues --- 0.02183 0.02613 0.02641 0.02929 0.03096 Eigenvalues --- 0.03270 0.03390 0.03564 0.03572 0.03700 Eigenvalues --- 0.03764 0.03909 0.03979 0.04553 0.05510 Eigenvalues --- 0.06301 0.06722 0.06950 0.07211 0.08035 Eigenvalues --- 0.08298 0.09859 0.10109 0.10679 0.10917 Eigenvalues --- 0.12101 0.14446 0.15715 0.16806 0.23306 Eigenvalues --- 0.27147 0.27554 0.29026 0.30487 0.31969 Eigenvalues --- 0.32135 0.32229 0.32501 0.32699 0.32959 Eigenvalues --- 0.35591 0.36239 0.36503 0.36811 0.36930 Eigenvalues --- 0.39343 0.40675 0.42110 0.45474 0.59123 Eigenvalues --- 0.70592 1.18721 1.19421 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D72 D18 1 -0.55292 -0.55133 -0.14193 -0.13615 0.13450 R8 D6 D52 R17 D57 1 0.13351 0.13027 -0.12801 0.12756 0.12678 RFO step: Lambda0=1.090214494D-04 Lambda=-6.81887745D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08664826 RMS(Int)= 0.00385221 Iteration 2 RMS(Cart)= 0.00484509 RMS(Int)= 0.00162189 Iteration 3 RMS(Cart)= 0.00001243 RMS(Int)= 0.00162187 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00162187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66831 -0.00084 0.00000 -0.00031 0.00008 2.66840 R2 2.30588 -0.00020 0.00000 0.00082 0.00082 2.30671 R3 2.80534 -0.00054 0.00000 -0.00896 -0.00888 2.79646 R4 2.66171 -0.00027 0.00000 -0.00224 -0.00206 2.65966 R5 2.30574 0.00018 0.00000 0.00059 0.00059 2.30633 R6 2.82245 -0.00031 0.00000 -0.00131 -0.00161 2.82085 R7 2.06330 -0.00081 0.00000 -0.00335 -0.00335 2.05995 R8 2.66369 -0.00200 0.00000 0.00336 0.00368 2.66738 R9 4.21990 0.00119 0.00000 0.01156 0.01195 4.23185 R10 2.07013 -0.00068 0.00000 -0.00384 -0.00384 2.06629 R11 4.04910 0.00226 0.00000 -0.05772 -0.05790 3.99120 R12 2.08409 0.00135 0.00000 -0.00679 -0.00679 2.07729 R13 2.81491 0.00035 0.00000 0.01415 0.01564 2.83055 R14 2.57784 0.03123 0.00000 0.14334 0.14220 2.72004 R15 2.08158 -0.00088 0.00000 0.00169 0.00169 2.08327 R16 2.82002 0.00108 0.00000 -0.02707 -0.02773 2.79229 R17 2.66144 -0.01768 0.00000 -0.05066 -0.05100 2.61044 R18 2.12124 -0.00035 0.00000 -0.00009 -0.00009 2.12116 R19 2.12908 -0.00010 0.00000 -0.00018 -0.00018 2.12890 R20 2.87635 0.00005 0.00000 -0.00392 -0.00287 2.87349 R21 2.12674 -0.00009 0.00000 0.00163 0.00163 2.12837 R22 2.12564 0.00002 0.00000 0.00076 0.00076 2.12640 R23 2.64987 -0.00132 0.00000 -0.01365 -0.01521 2.63465 R24 2.07601 -0.00051 0.00000 0.00382 0.00382 2.07983 R25 2.07876 0.00078 0.00000 -0.00599 -0.00599 2.07277 A1 2.02570 -0.00031 0.00000 -0.00412 -0.00400 2.02171 A2 1.89870 0.00098 0.00000 0.00279 0.00240 1.90110 A3 2.35874 -0.00067 0.00000 0.00147 0.00161 2.36035 A4 1.88482 -0.00101 0.00000 -0.00255 -0.00309 1.88173 A5 2.02703 -0.00015 0.00000 -0.00055 -0.00054 2.02649 A6 1.90321 0.00015 0.00000 0.00249 0.00126 1.90447 A7 2.35291 0.00000 0.00000 -0.00153 -0.00147 2.35144 A8 2.12751 -0.00050 0.00000 -0.01220 -0.01245 2.11506 A9 1.87547 -0.00049 0.00000 0.00312 0.00153 1.87700 A10 1.68556 0.00012 0.00000 0.02797 0.03132 1.71688 A11 2.20083 0.00111 0.00000 0.00629 0.00847 2.20930 A12 1.58200 -0.00144 0.00000 -0.00224 -0.00141 1.58059 A13 1.82780 0.00115 0.00000 -0.01819 -0.02284 1.80496 A14 1.85822 0.00043 0.00000 -0.00394 -0.00284 1.85538 A15 2.06987 0.00013 0.00000 0.01408 0.01389 2.08376 A16 1.84264 -0.00177 0.00000 -0.09695 -0.09529 1.74735 A17 2.19372 -0.00017 0.00000 -0.01272 -0.01331 2.18041 A18 1.88482 0.00037 0.00000 0.06293 0.05842 1.94324 A19 1.54121 0.00055 0.00000 0.02938 0.03182 1.57302 A20 1.69599 0.00051 0.00000 0.00897 0.01222 1.70821 A21 1.73681 0.00128 0.00000 0.06697 0.06179 1.79860 A22 1.69003 -0.00341 0.00000 -0.06456 -0.06277 1.62725 A23 2.03348 0.00039 0.00000 -0.00559 -0.00552 2.02796 A24 2.07979 0.00371 0.00000 0.06195 0.06118 2.14097 A25 2.07429 -0.00329 0.00000 -0.06021 -0.05898 2.01531 A26 1.72287 -0.00028 0.00000 -0.01383 -0.01135 1.71152 A27 1.72155 -0.00140 0.00000 -0.04655 -0.04973 1.67183 A28 1.56358 0.00179 0.00000 0.01185 0.01319 1.57677 A29 2.01143 -0.00014 0.00000 0.01965 0.02059 2.03202 A30 2.12522 -0.00407 0.00000 -0.04801 -0.04939 2.07583 A31 2.09809 0.00416 0.00000 0.04365 0.04299 2.14108 A32 1.94309 -0.00014 0.00000 -0.02023 -0.01820 1.92489 A33 1.86078 0.00136 0.00000 -0.00731 -0.00618 1.85460 A34 1.95729 -0.00165 0.00000 0.02012 0.01508 1.97236 A35 1.86481 -0.00024 0.00000 0.02170 0.02090 1.88571 A36 1.92711 0.00116 0.00000 0.00073 0.00116 1.92827 A37 1.90693 -0.00044 0.00000 -0.01526 -0.01256 1.89438 A38 1.98593 0.00239 0.00000 -0.02035 -0.02474 1.96119 A39 1.90314 0.00064 0.00000 0.02277 0.02372 1.92685 A40 1.89294 -0.00176 0.00000 0.01328 0.01492 1.90786 A41 1.92095 -0.00187 0.00000 -0.00923 -0.00908 1.91187 A42 1.90774 0.00001 0.00000 0.00949 0.01233 1.92006 A43 1.84788 0.00046 0.00000 -0.01542 -0.01625 1.83162 A44 2.05316 0.00498 0.00000 0.03481 0.03440 2.08757 A45 2.11098 -0.00286 0.00000 -0.01680 -0.01670 2.09428 A46 2.10902 -0.00214 0.00000 -0.01843 -0.01818 2.09084 A47 2.06699 -0.00588 0.00000 -0.02998 -0.03147 2.03552 A48 2.11600 0.00358 0.00000 -0.00504 -0.00450 2.11150 A49 2.09235 0.00216 0.00000 0.03016 0.03028 2.12263 D1 -3.11841 0.00021 0.00000 -0.08346 -0.08484 3.07994 D2 0.01534 -0.00006 0.00000 -0.06925 -0.07019 -0.05485 D3 -2.81378 -0.00017 0.00000 0.06532 0.06477 -2.74902 D4 -0.06670 0.00038 0.00000 0.06082 0.06166 -0.00504 D5 1.81348 0.00155 0.00000 0.05229 0.04910 1.86258 D6 0.31782 -0.00052 0.00000 0.08339 0.08345 0.40127 D7 3.06490 0.00004 0.00000 0.07889 0.08034 -3.13794 D8 -1.33811 0.00120 0.00000 0.07036 0.06778 -1.27032 D9 -3.11019 0.00009 0.00000 0.09569 0.09672 -3.01347 D10 0.03917 -0.00029 0.00000 0.05209 0.05279 0.09196 D11 -0.08068 0.00049 0.00000 -0.01373 -0.01414 -0.09482 D12 2.51378 0.00101 0.00000 -0.02276 -0.02290 2.49088 D13 -2.08138 0.00068 0.00000 -0.03934 -0.03686 -2.11823 D14 3.07075 0.00000 0.00000 -0.06890 -0.06969 3.00106 D15 -0.61798 0.00053 0.00000 -0.07794 -0.07845 -0.69643 D16 1.07005 0.00019 0.00000 -0.09452 -0.09240 0.97764 D17 0.08724 -0.00056 0.00000 -0.02804 -0.02827 0.05897 D18 -2.45704 -0.00128 0.00000 -0.02939 -0.03023 -2.48727 D19 2.05910 -0.00221 0.00000 -0.11227 -0.11335 1.94575 D20 2.81311 -0.00046 0.00000 -0.03819 -0.03780 2.77532 D21 0.26883 -0.00118 0.00000 -0.03954 -0.03976 0.22908 D22 -1.49821 -0.00211 0.00000 -0.12242 -0.12287 -1.62109 D23 -1.69182 -0.00096 0.00000 -0.05302 -0.05451 -1.74633 D24 2.04708 -0.00168 0.00000 -0.05436 -0.05647 1.99062 D25 0.28004 -0.00261 0.00000 -0.13725 -0.13959 0.14045 D26 0.96753 0.00035 0.00000 0.14454 0.14501 1.11254 D27 -1.08095 0.00091 0.00000 0.13922 0.13775 -0.94320 D28 3.09871 -0.00350 0.00000 0.09666 0.09617 -3.08830 D29 -1.16567 0.00105 0.00000 0.15478 0.15490 -1.01077 D30 3.06904 0.00161 0.00000 0.14946 0.14764 -3.06651 D31 0.96551 -0.00280 0.00000 0.10690 0.10606 1.07157 D32 2.88793 0.00012 0.00000 0.15286 0.15120 3.03913 D33 0.83945 0.00068 0.00000 0.14754 0.14394 0.98339 D34 -1.26408 -0.00373 0.00000 0.10498 0.10236 -1.16172 D35 -1.40440 0.00097 0.00000 0.14608 0.14494 -1.25946 D36 0.66390 0.00181 0.00000 0.15826 0.15893 0.82283 D37 2.77312 -0.00222 0.00000 0.09436 0.09313 2.86626 D38 2.89653 0.00116 0.00000 0.16867 0.17105 3.06758 D39 -1.31836 0.00199 0.00000 0.18085 0.18504 -1.13332 D40 0.79087 -0.00204 0.00000 0.11695 0.11924 0.91011 D41 0.67714 0.00106 0.00000 0.15784 0.15654 0.83368 D42 2.74544 0.00189 0.00000 0.17003 0.17053 2.91597 D43 -1.42852 -0.00214 0.00000 0.10612 0.10473 -1.32379 D44 -1.13011 -0.00111 0.00000 -0.14236 -0.14391 -1.27402 D45 3.12535 -0.00154 0.00000 -0.15342 -0.15578 2.96957 D46 1.03896 -0.00092 0.00000 -0.14165 -0.14505 0.89390 D47 0.66769 0.00030 0.00000 -0.09674 -0.09675 0.57094 D48 -1.36003 -0.00014 0.00000 -0.10781 -0.10862 -1.46865 D49 2.83676 0.00048 0.00000 -0.09604 -0.09789 2.73887 D50 -2.93298 0.00314 0.00000 -0.08847 -0.08732 -3.02030 D51 1.32249 0.00271 0.00000 -0.09953 -0.09919 1.22330 D52 -0.76391 0.00332 0.00000 -0.08776 -0.08846 -0.85237 D53 -1.19407 0.00052 0.00000 -0.01799 -0.01680 -1.21087 D54 1.81305 -0.00052 0.00000 -0.05707 -0.05566 1.75739 D55 -2.97733 0.00106 0.00000 -0.00501 -0.00490 -2.98223 D56 0.02979 0.00002 0.00000 -0.04409 -0.04376 -0.01397 D57 0.63561 -0.00091 0.00000 0.00550 0.00547 0.64108 D58 -2.64045 -0.00196 0.00000 -0.03358 -0.03339 -2.67384 D59 -1.26915 -0.00035 0.00000 -0.12359 -0.11998 -1.38913 D60 0.88246 -0.00062 0.00000 -0.13271 -0.13158 0.75088 D61 2.88701 -0.00068 0.00000 -0.13182 -0.12982 2.75719 D62 -3.08338 0.00075 0.00000 -0.08884 -0.08588 3.11392 D63 -0.93177 0.00047 0.00000 -0.09795 -0.09748 -1.02925 D64 1.07278 0.00042 0.00000 -0.09707 -0.09573 0.97705 D65 0.38174 0.00175 0.00000 -0.12874 -0.12786 0.25388 D66 2.53335 0.00148 0.00000 -0.13786 -0.13946 2.39389 D67 -1.74529 0.00142 0.00000 -0.13697 -0.13770 -1.88299 D68 1.17973 -0.00013 0.00000 0.01169 0.00920 1.18892 D69 -1.81148 0.00014 0.00000 0.01634 0.01430 -1.79719 D70 2.92512 0.00025 0.00000 -0.00209 -0.00109 2.92403 D71 -0.06609 0.00051 0.00000 0.00255 0.00402 -0.06208 D72 -0.56149 0.00005 0.00000 0.05469 0.05564 -0.50584 D73 2.73049 0.00032 0.00000 0.05933 0.06074 2.79123 D74 0.24268 0.00077 0.00000 0.15789 0.15700 0.39968 D75 -1.89919 -0.00036 0.00000 0.14972 0.15043 -1.74876 D76 2.36150 0.00014 0.00000 0.16808 0.16815 2.52964 D77 2.42061 0.00025 0.00000 0.14681 0.14515 2.56576 D78 0.27874 -0.00088 0.00000 0.13865 0.13858 0.41732 D79 -1.74376 -0.00038 0.00000 0.15701 0.15629 -1.58747 D80 -1.81649 0.00038 0.00000 0.16451 0.16369 -1.65280 D81 2.32482 -0.00075 0.00000 0.15635 0.15713 2.48195 D82 0.30232 -0.00025 0.00000 0.17471 0.17484 0.47716 D83 0.04392 -0.00059 0.00000 -0.01146 -0.01093 0.03299 D84 -2.96508 0.00032 0.00000 0.02978 0.03100 -2.93408 D85 3.03531 -0.00092 0.00000 -0.01596 -0.01590 3.01941 D86 0.02631 -0.00002 0.00000 0.02529 0.02603 0.05234 Item Value Threshold Converged? Maximum Force 0.031229 0.000450 NO RMS Force 0.003216 0.000300 NO Maximum Displacement 0.389340 0.001800 NO RMS Displacement 0.086076 0.001200 NO Predicted change in Energy=-5.916596D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536363 -1.219336 -0.930337 2 8 0 -2.282502 -0.136856 -0.415156 3 6 0 -1.558702 1.043622 -0.667027 4 8 0 -2.000198 2.062668 -0.160926 5 8 0 -2.002307 -2.329666 -0.730177 6 6 0 -0.326125 -0.692711 -1.599564 7 1 0 0.195460 -1.272837 -2.360924 8 6 0 -0.355977 0.714025 -1.487425 9 1 0 -0.028434 1.411026 -2.263637 10 6 0 1.170127 1.415511 -0.206919 11 1 0 0.997678 2.492584 -0.343077 12 6 0 1.186681 -1.304239 -0.065821 13 1 0 1.058942 -2.396041 -0.149375 14 6 0 0.783122 0.846982 1.123716 15 1 0 -0.107022 1.392494 1.536018 16 1 0 1.655587 1.032549 1.811845 17 6 0 0.514963 -0.648996 1.075581 18 1 0 -0.595688 -0.831540 1.035002 19 1 0 0.853586 -1.131929 2.033850 20 6 0 2.186463 -0.690521 -0.795211 21 6 0 2.201724 0.698876 -0.909819 22 1 0 2.854820 1.209473 -1.628057 23 1 0 2.876989 -1.296863 -1.400881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412054 0.000000 3 C 2.278335 1.407429 0.000000 4 O 3.402747 2.232092 1.220455 0.000000 5 O 1.220656 2.232972 3.402917 4.429069 0.000000 6 C 1.479822 2.353552 2.324591 3.530483 2.499008 7 H 2.246921 3.349144 3.363385 4.559221 2.933667 8 C 2.332712 2.363316 1.492728 2.506372 3.542299 9 H 3.312151 3.300553 2.241845 2.955315 4.498939 10 C 3.845886 3.791287 2.792223 3.236030 4.936039 11 H 4.532614 4.204609 2.956267 3.034018 5.692438 12 C 2.858245 3.676962 3.662107 4.636950 3.415042 13 H 2.954681 4.042252 4.353309 5.407269 3.116565 14 C 3.724085 3.568489 2.954584 3.297737 4.613742 15 H 3.866209 3.298288 2.661295 2.629233 4.752075 16 H 4.772744 4.672857 4.059136 4.279923 5.580909 17 C 2.925223 3.210981 3.194014 3.899758 3.524494 18 H 2.213099 2.330425 2.709341 3.432103 2.709024 19 H 3.808661 4.101567 4.224558 4.813167 4.150969 20 C 3.762624 4.519141 4.129158 5.050792 4.498535 21 C 4.201577 4.588183 3.783993 4.480727 5.184420 22 H 5.066400 5.447551 4.519984 5.143113 6.076461 23 H 4.439043 5.379370 5.068705 6.050693 5.032301 6 7 8 9 10 6 C 0.000000 7 H 1.090076 0.000000 8 C 1.411515 2.239354 0.000000 9 H 2.226056 2.694943 1.093435 0.000000 10 C 2.936466 3.580074 2.112054 2.380475 0.000000 11 H 3.671147 4.346684 2.511013 2.431301 1.099257 12 C 2.239401 2.500201 2.911038 3.698590 2.723457 13 H 2.631120 2.626430 3.669453 4.488458 3.813607 14 C 3.319238 4.120885 2.851891 3.528588 1.497861 15 H 3.771997 4.730924 3.108618 3.800513 2.160895 16 H 4.305975 4.985857 3.877245 4.425915 2.111335 17 C 2.804593 3.507253 3.030737 3.960979 2.517188 18 H 2.651957 3.514679 2.967974 4.028883 3.116041 19 H 3.845300 4.446012 4.155715 5.070797 3.407446 20 C 2.638198 2.598969 2.985952 3.388000 2.411306 21 C 2.966864 3.165194 2.622154 2.704364 1.439384 22 H 3.706417 3.710950 3.251840 2.959348 2.213656 23 H 3.265642 2.848308 3.808311 4.064295 3.419926 11 12 13 14 15 11 H 0.000000 12 C 3.811621 0.000000 13 H 4.892845 1.102420 0.000000 14 C 2.214842 2.491106 3.494858 0.000000 15 H 2.441630 3.392922 4.307321 1.122467 0.000000 16 H 2.684816 3.034152 3.994696 1.126567 1.820009 17 C 3.480680 1.477614 2.201952 1.520584 2.183243 18 H 3.935444 2.147578 2.566751 2.174034 2.331553 19 H 4.336778 2.132899 2.531130 2.179311 2.746510 20 C 3.427797 1.381385 2.144110 2.831177 3.877326 21 C 2.233453 2.398982 3.385666 2.483875 3.434171 22 H 2.597407 3.397354 4.290852 3.463465 4.337899 23 H 4.360123 2.153969 2.465717 3.918411 4.976177 16 17 18 19 20 16 H 0.000000 17 C 2.161181 0.000000 18 H 3.024327 1.126284 0.000000 19 H 2.318935 1.125242 1.785589 0.000000 20 C 3.169785 2.509083 3.333157 3.158321 0.000000 21 C 2.795900 2.933212 3.734972 3.719477 1.394199 22 H 3.647243 4.029701 4.812860 4.785045 2.179520 23 H 4.152058 3.483068 4.267264 3.989829 1.100596 21 22 23 21 C 0.000000 22 H 1.096863 0.000000 23 H 2.163353 2.516708 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 1.590424 1.015265 -0.219619 2 8 0 2.105438 -0.232924 0.193516 3 6 0 1.241706 -1.235238 -0.286266 4 8 0 1.467879 -2.370056 0.101734 5 8 0 2.195544 1.998171 0.177528 6 6 0 0.391659 0.786575 -1.056601 7 1 0 0.047144 1.538578 -1.766579 8 6 0 0.196003 -0.608353 -1.147520 9 1 0 -0.149780 -1.135099 -2.041149 10 6 0 -1.545070 -1.209221 -0.113888 11 1 0 -1.524466 -2.273055 -0.389930 12 6 0 -1.164039 1.434438 0.418185 13 1 0 -0.864236 2.491772 0.504751 14 6 0 -1.218713 -0.889888 1.312683 15 1 0 -0.469958 -1.623407 1.714239 16 1 0 -2.176796 -1.017020 1.891534 17 6 0 -0.723384 0.534908 1.504469 18 1 0 0.400127 0.535757 1.583454 19 1 0 -1.083941 0.938408 2.491057 20 6 0 -2.162824 1.093748 -0.473209 21 6 0 -2.376306 -0.247349 -0.788925 22 1 0 -3.019908 -0.545754 -1.625489 23 1 0 -2.685805 1.878983 -1.039961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2314770 0.8853169 0.6801907 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 471.4118286639 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999729 0.022772 -0.004828 0.000891 Ang= 2.67 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) = -0.434754730870E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-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 -0.002749963 -0.001573320 -0.002713792 2 8 -0.000470922 0.000095480 0.001915183 3 6 -0.000679513 0.000984171 0.000474914 4 8 -0.001480259 0.001040643 -0.001804425 5 8 -0.000474755 -0.000497290 -0.000685443 6 6 0.006372572 -0.001471722 0.002784751 7 1 -0.000386754 -0.000066906 -0.000680735 8 6 -0.001085249 0.004163409 0.000631562 9 1 0.001382450 0.000732973 -0.000361499 10 6 0.023887588 -0.027332579 -0.014850660 11 1 0.002678783 -0.000742431 -0.001797314 12 6 -0.010883258 -0.010699427 -0.005315817 13 1 -0.001312574 -0.001114720 0.001252787 14 6 0.000848061 0.002772958 -0.003180632 15 1 0.000062234 -0.000993548 -0.000186830 16 1 -0.001680465 0.001283324 0.001554379 17 6 -0.001733679 0.004447844 0.006976567 18 1 0.001649491 -0.000617471 0.004002083 19 1 0.002363459 0.001178066 -0.000223377 20 6 0.012234783 0.008733942 -0.005792645 21 6 -0.028749098 0.019573136 0.017706002 22 1 -0.000275189 0.000192272 0.000858944 23 1 0.000482258 -0.000088802 -0.000564004 ------------------------------------------------------------------- Cartesian Forces: Max 0.028749098 RMS 0.007446493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034425645 RMS 0.003429577 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 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 --- -0.05619 -0.00047 0.00228 0.00760 0.00965 Eigenvalues --- 0.01028 0.01263 0.01410 0.01777 0.01915 Eigenvalues --- 0.02199 0.02636 0.02652 0.02926 0.03082 Eigenvalues --- 0.03329 0.03398 0.03549 0.03584 0.03693 Eigenvalues --- 0.03773 0.03883 0.03995 0.04558 0.05519 Eigenvalues --- 0.06331 0.06726 0.06951 0.07214 0.07968 Eigenvalues --- 0.08340 0.09833 0.10070 0.10669 0.10931 Eigenvalues --- 0.12040 0.14387 0.15642 0.16796 0.23300 Eigenvalues --- 0.27410 0.27582 0.29017 0.30486 0.31975 Eigenvalues --- 0.32136 0.32223 0.32537 0.32683 0.32948 Eigenvalues --- 0.35629 0.36320 0.36466 0.36779 0.36931 Eigenvalues --- 0.39370 0.40660 0.43343 0.45502 0.59153 Eigenvalues --- 0.70636 1.18720 1.19421 Eigenvectors required to have negative eigenvalues: R11 R9 D20 D72 R8 1 -0.55567 -0.54880 -0.14410 -0.13667 0.13489 R17 D18 D6 D52 D57 1 0.13292 0.13196 0.12940 -0.12764 0.12530 RFO step: Lambda0=1.016323668D-05 Lambda=-8.00704444D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13803818 RMS(Int)= 0.01047988 Iteration 2 RMS(Cart)= 0.01679709 RMS(Int)= 0.00263243 Iteration 3 RMS(Cart)= 0.00017186 RMS(Int)= 0.00262993 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00262993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66840 0.00165 0.00000 0.00064 0.00122 2.66961 R2 2.30671 0.00052 0.00000 -0.00088 -0.00088 2.30583 R3 2.79646 0.00196 0.00000 0.01319 0.01364 2.81010 R4 2.65966 0.00146 0.00000 0.00019 0.00009 2.65975 R5 2.30633 0.00066 0.00000 -0.00080 -0.00080 2.30553 R6 2.82085 0.00182 0.00000 0.00139 0.00078 2.82162 R7 2.05995 0.00033 0.00000 0.00342 0.00342 2.06336 R8 2.66738 0.00236 0.00000 -0.00290 -0.00442 2.66296 R9 4.23185 -0.00061 0.00000 0.01499 0.01566 4.24752 R10 2.06629 0.00114 0.00000 0.00338 0.00338 2.06967 R11 3.99120 -0.00019 0.00000 -0.00993 -0.01123 3.97997 R12 2.07729 -0.00093 0.00000 0.00828 0.00828 2.08558 R13 2.83055 -0.00071 0.00000 -0.01250 -0.01243 2.81812 R14 2.72004 -0.03443 0.00000 -0.13333 -0.13335 2.58669 R15 2.08327 0.00116 0.00000 -0.00062 -0.00062 2.08266 R16 2.79229 0.00653 0.00000 0.05011 0.04977 2.84205 R17 2.61044 0.01041 0.00000 0.01731 0.01870 2.62914 R18 2.12116 -0.00060 0.00000 -0.00343 -0.00343 2.11773 R19 2.12890 -0.00014 0.00000 0.00204 0.00204 2.13094 R20 2.87349 -0.00154 0.00000 0.00082 0.00048 2.87397 R21 2.12837 -0.00167 0.00000 -0.00866 -0.00866 2.11971 R22 2.12640 0.00002 0.00000 -0.00376 -0.00376 2.12264 R23 2.63465 -0.00091 0.00000 0.00897 0.01038 2.64503 R24 2.07983 0.00066 0.00000 -0.00051 -0.00051 2.07931 R25 2.07277 -0.00064 0.00000 0.00569 0.00569 2.07846 A1 2.02171 0.00039 0.00000 0.00055 0.00031 2.02201 A2 1.90110 -0.00040 0.00000 0.00330 0.00374 1.90484 A3 2.36035 0.00001 0.00000 -0.00384 -0.00405 2.35630 A4 1.88173 0.00048 0.00000 0.00142 0.00092 1.88264 A5 2.02649 0.00009 0.00000 0.00502 0.00546 2.03195 A6 1.90447 0.00002 0.00000 -0.00257 -0.00372 1.90076 A7 2.35144 -0.00007 0.00000 -0.00189 -0.00132 2.35012 A8 2.11506 -0.00051 0.00000 -0.02782 -0.02602 2.08904 A9 1.87700 0.00019 0.00000 -0.00923 -0.01087 1.86613 A10 1.71688 0.00242 0.00000 0.12924 0.13348 1.85035 A11 2.20930 -0.00037 0.00000 0.01460 0.01353 2.22284 A12 1.58059 -0.00023 0.00000 -0.09949 -0.09349 1.48710 A13 1.80496 -0.00041 0.00000 0.04104 0.02879 1.83375 A14 1.85538 -0.00028 0.00000 0.01117 0.01278 1.86816 A15 2.08376 -0.00053 0.00000 0.02108 0.01990 2.10365 A16 1.74735 0.00373 0.00000 -0.04072 -0.03609 1.71127 A17 2.18041 0.00047 0.00000 -0.00462 -0.00521 2.17520 A18 1.94324 -0.00177 0.00000 -0.02220 -0.03340 1.90984 A19 1.57302 -0.00105 0.00000 0.01425 0.01890 1.59192 A20 1.70821 -0.00144 0.00000 -0.03763 -0.03380 1.67441 A21 1.79860 0.00363 0.00000 0.10309 0.10111 1.89971 A22 1.62725 -0.00020 0.00000 -0.07488 -0.08074 1.54651 A23 2.02796 -0.00062 0.00000 -0.01221 -0.01268 2.01528 A24 2.14097 -0.00374 0.00000 -0.01956 -0.02169 2.11928 A25 2.01531 0.00345 0.00000 0.03869 0.04172 2.05703 A26 1.71152 0.00009 0.00000 0.03283 0.03659 1.74811 A27 1.67183 0.00520 0.00000 -0.02471 -0.02747 1.64436 A28 1.57677 -0.00426 0.00000 -0.00207 -0.00462 1.57215 A29 2.03202 0.00072 0.00000 0.00409 0.00382 2.03584 A30 2.07583 0.00390 0.00000 0.01431 0.01441 2.09025 A31 2.14108 -0.00493 0.00000 -0.01993 -0.01948 2.12160 A32 1.92489 0.00160 0.00000 0.02571 0.02673 1.95161 A33 1.85460 -0.00153 0.00000 -0.01663 -0.01631 1.83829 A34 1.97236 0.00125 0.00000 -0.00589 -0.00804 1.96433 A35 1.88571 -0.00041 0.00000 -0.00528 -0.00548 1.88023 A36 1.92827 -0.00188 0.00000 -0.00024 -0.00124 1.92703 A37 1.89438 0.00091 0.00000 0.00119 0.00326 1.89764 A38 1.96119 -0.00336 0.00000 -0.00638 -0.00564 1.95555 A39 1.92685 0.00140 0.00000 -0.00354 -0.00402 1.92284 A40 1.90786 0.00185 0.00000 0.01420 0.01413 1.92199 A41 1.91187 0.00063 0.00000 -0.00569 -0.00745 1.90442 A42 1.92006 0.00056 0.00000 0.00484 0.00606 1.92612 A43 1.83162 -0.00088 0.00000 -0.00306 -0.00291 1.82871 A44 2.08757 -0.00456 0.00000 -0.00887 -0.00980 2.07776 A45 2.09428 0.00254 0.00000 0.00612 0.00642 2.10070 A46 2.09084 0.00198 0.00000 0.00024 0.00037 2.09121 A47 2.03552 0.00723 0.00000 0.01806 0.01615 2.05167 A48 2.11150 -0.00399 0.00000 0.01136 0.01249 2.12399 A49 2.12263 -0.00305 0.00000 -0.03005 -0.02964 2.09299 D1 3.07994 0.00084 0.00000 0.00519 0.00181 3.08175 D2 -0.05485 0.00072 0.00000 0.00409 0.00166 -0.05320 D3 -2.74902 0.00087 0.00000 0.07085 0.07015 -2.67887 D4 -0.00504 -0.00077 0.00000 0.02379 0.02513 0.02009 D5 1.86258 -0.00025 0.00000 0.11427 0.10732 1.96990 D6 0.40127 0.00071 0.00000 0.06940 0.06992 0.47119 D7 -3.13794 -0.00093 0.00000 0.02234 0.02490 -3.11304 D8 -1.27032 -0.00042 0.00000 0.11282 0.10709 -1.16323 D9 -3.01347 -0.00119 0.00000 -0.04232 -0.03858 -3.05205 D10 0.09196 -0.00040 0.00000 -0.02948 -0.02696 0.06500 D11 -0.09482 -0.00004 0.00000 0.04360 0.04217 -0.05265 D12 2.49088 -0.00036 0.00000 0.08300 0.08400 2.57488 D13 -2.11823 0.00046 0.00000 0.08091 0.08911 -2.02913 D14 3.00106 0.00097 0.00000 0.06002 0.05699 3.05805 D15 -0.69643 0.00065 0.00000 0.09942 0.09882 -0.59761 D16 0.97764 0.00147 0.00000 0.09733 0.10392 1.08156 D17 0.05897 0.00048 0.00000 -0.03986 -0.03977 0.01919 D18 -2.48727 0.00125 0.00000 -0.09305 -0.09443 -2.58170 D19 1.94575 0.00389 0.00000 -0.09105 -0.08927 1.85648 D20 2.77532 -0.00130 0.00000 -0.10315 -0.10169 2.67363 D21 0.22908 -0.00053 0.00000 -0.15634 -0.15634 0.07274 D22 -1.62109 0.00210 0.00000 -0.15434 -0.15118 -1.77227 D23 -1.74633 -0.00208 0.00000 -0.19432 -0.19569 -1.94202 D24 1.99062 -0.00130 0.00000 -0.24751 -0.25035 1.74027 D25 0.14045 0.00133 0.00000 -0.24551 -0.24519 -0.10473 D26 1.11254 -0.00060 0.00000 0.15383 0.15085 1.26339 D27 -0.94320 -0.00247 0.00000 0.14869 0.14644 -0.79675 D28 -3.08830 0.00265 0.00000 0.17084 0.16817 -2.92013 D29 -1.01077 -0.00029 0.00000 0.18668 0.18773 -0.82304 D30 -3.06651 -0.00216 0.00000 0.18154 0.18333 -2.88318 D31 1.07157 0.00296 0.00000 0.20368 0.20505 1.27662 D32 3.03913 0.00024 0.00000 0.19411 0.19664 -3.04742 D33 0.98339 -0.00162 0.00000 0.18897 0.19223 1.17562 D34 -1.16172 0.00350 0.00000 0.21111 0.21396 -0.94776 D35 -1.25946 -0.00040 0.00000 0.20293 0.20402 -1.05544 D36 0.82283 -0.00051 0.00000 0.20674 0.20724 1.03008 D37 2.86626 0.00369 0.00000 0.24418 0.24169 3.10795 D38 3.06758 -0.00130 0.00000 0.21822 0.21719 -2.99841 D39 -1.13332 -0.00142 0.00000 0.22203 0.22042 -0.91290 D40 0.91011 0.00279 0.00000 0.25947 0.25487 1.16498 D41 0.83368 -0.00076 0.00000 0.22312 0.22403 1.05771 D42 2.91597 -0.00087 0.00000 0.22694 0.22726 -3.13996 D43 -1.32379 0.00333 0.00000 0.26438 0.26171 -1.06208 D44 -1.27402 0.00053 0.00000 -0.02738 -0.03015 -1.30417 D45 2.96957 0.00105 0.00000 -0.02500 -0.02794 2.94163 D46 0.89390 0.00021 0.00000 -0.01236 -0.01715 0.87675 D47 0.57094 0.00069 0.00000 -0.01691 -0.01677 0.55418 D48 -1.46865 0.00120 0.00000 -0.01453 -0.01456 -1.48320 D49 2.73887 0.00036 0.00000 -0.00190 -0.00377 2.73510 D50 -3.02030 -0.00225 0.00000 -0.00753 -0.00664 -3.02694 D51 1.22330 -0.00173 0.00000 -0.00515 -0.00443 1.21887 D52 -0.85237 -0.00257 0.00000 0.00749 0.00636 -0.84601 D53 -1.21087 -0.00293 0.00000 -0.09289 -0.08590 -1.29677 D54 1.75739 -0.00205 0.00000 -0.09992 -0.09524 1.66215 D55 -2.98223 -0.00035 0.00000 0.00591 0.00806 -2.97417 D56 -0.01397 0.00052 0.00000 -0.00112 -0.00128 -0.01525 D57 0.64108 0.00173 0.00000 -0.00767 -0.00668 0.63440 D58 -2.67384 0.00261 0.00000 -0.01470 -0.01602 -2.68986 D59 -1.38913 0.00289 0.00000 0.00838 0.01307 -1.37605 D60 0.75088 0.00236 0.00000 -0.00603 -0.00327 0.74761 D61 2.75719 0.00314 0.00000 -0.00356 -0.00094 2.75625 D62 3.11392 -0.00011 0.00000 -0.01669 -0.01466 3.09926 D63 -1.02925 -0.00064 0.00000 -0.03110 -0.03101 -1.06026 D64 0.97705 0.00014 0.00000 -0.02863 -0.02868 0.94837 D65 0.25388 0.00044 0.00000 -0.01312 -0.01227 0.24162 D66 2.39389 -0.00009 0.00000 -0.02753 -0.02861 2.36528 D67 -1.88299 0.00069 0.00000 -0.02506 -0.02628 -1.90927 D68 1.18892 0.00181 0.00000 -0.02227 -0.02724 1.16169 D69 -1.79719 0.00195 0.00000 -0.00376 -0.00653 -1.80372 D70 2.92403 -0.00010 0.00000 0.01562 0.01386 2.93789 D71 -0.06208 0.00004 0.00000 0.03413 0.03456 -0.02751 D72 -0.50584 -0.00120 0.00000 0.01021 0.00954 -0.49631 D73 2.79123 -0.00106 0.00000 0.02872 0.03024 2.82148 D74 0.39968 -0.00252 0.00000 -0.01673 -0.01722 0.38247 D75 -1.74876 -0.00245 0.00000 -0.00366 -0.00297 -1.75173 D76 2.52964 -0.00207 0.00000 0.00054 0.00138 2.53102 D77 2.56576 -0.00093 0.00000 0.01251 0.01102 2.57678 D78 0.41732 -0.00086 0.00000 0.02558 0.02527 0.44259 D79 -1.58747 -0.00048 0.00000 0.02978 0.02962 -1.55785 D80 -1.65280 -0.00198 0.00000 0.00667 0.00560 -1.64720 D81 2.48195 -0.00190 0.00000 0.01974 0.01985 2.50179 D82 0.47716 -0.00152 0.00000 0.02393 0.02419 0.50136 D83 0.03299 0.00070 0.00000 0.01195 0.01255 0.04554 D84 -2.93408 -0.00009 0.00000 0.01456 0.01731 -2.91677 D85 3.01941 0.00061 0.00000 -0.00599 -0.00749 3.01192 D86 0.05234 -0.00018 0.00000 -0.00338 -0.00273 0.04961 Item Value Threshold Converged? Maximum Force 0.034426 0.000450 NO RMS Force 0.003430 0.000300 NO Maximum Displacement 0.780461 0.001800 NO RMS Displacement 0.149505 0.001200 NO Predicted change in Energy=-5.776557D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629429 -1.108864 -0.846184 2 8 0 -2.339737 0.067310 -0.517863 3 6 0 -1.541606 1.168860 -0.879206 4 8 0 -1.966950 2.270845 -0.573929 5 8 0 -2.165323 -2.159186 -0.532326 6 6 0 -0.352133 -0.737524 -1.510943 7 1 0 0.118342 -1.435294 -2.206633 8 6 0 -0.303061 0.670317 -1.547728 9 1 0 0.175925 1.255903 -2.339673 10 6 0 1.094603 1.359749 -0.131069 11 1 0 0.843159 2.429434 -0.233873 12 6 0 1.283679 -1.342290 -0.093027 13 1 0 1.240468 -2.438092 -0.202393 14 6 0 0.778484 0.751112 1.193149 15 1 0 -0.121226 1.224228 1.664896 16 1 0 1.668832 0.979569 1.846351 17 6 0 0.604651 -0.757732 1.114897 18 1 0 -0.490237 -1.000990 1.098697 19 1 0 0.992552 -1.244790 2.049777 20 6 0 2.202576 -0.609608 -0.837650 21 6 0 2.086315 0.784634 -0.879007 22 1 0 2.659879 1.361239 -1.619462 23 1 0 2.903061 -1.120554 -1.515124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.412698 0.000000 3 C 2.279655 1.407478 0.000000 4 O 3.407415 2.235550 1.220034 0.000000 5 O 1.220191 2.233364 3.403710 4.434666 0.000000 6 C 1.487038 2.363162 2.334147 3.540610 2.503293 7 H 2.238768 3.339448 3.361415 4.555177 2.922747 8 C 2.327423 2.360569 1.493138 2.505694 3.536262 9 H 3.328954 3.325703 2.256204 2.956327 4.517830 10 C 3.745102 3.689810 2.746952 3.224798 4.813630 11 H 4.359836 3.973803 2.773555 2.835048 5.495042 12 C 3.017935 3.911086 3.860853 4.883913 3.571543 13 H 3.227634 4.381144 4.605227 5.709611 3.433083 14 C 3.662845 3.621940 3.138788 3.601328 4.484764 15 H 3.744799 3.320344 2.914275 3.084549 4.522567 16 H 4.742344 4.742399 4.215614 4.554564 5.496421 17 C 2.993367 3.466413 3.506369 4.317122 3.514282 18 H 2.256537 2.678652 3.118609 3.960210 2.609132 19 H 3.908945 4.406646 4.563618 5.291708 4.180378 20 C 3.864401 4.603595 4.145308 5.074594 4.644671 21 C 4.170511 4.498323 3.648211 4.327915 5.182923 22 H 5.009744 5.280524 4.270535 4.829914 6.071066 23 H 4.581603 5.467401 5.039928 6.008697 5.266229 6 7 8 9 10 6 C 0.000000 7 H 1.091885 0.000000 8 C 1.409176 2.246182 0.000000 9 H 2.222475 2.695099 1.095225 0.000000 10 C 2.897525 3.615704 2.106111 2.394303 0.000000 11 H 3.617908 4.399235 2.476798 2.501354 1.103639 12 C 2.247689 2.415366 2.946945 3.609037 2.708914 13 H 2.672192 2.506342 3.722179 4.398502 3.801311 14 C 3.287316 4.095690 2.947656 3.619216 1.491283 15 H 3.740019 4.703104 3.265093 4.015704 2.173039 16 H 4.278332 4.966111 3.937482 4.452856 2.093911 17 C 2.794795 3.424638 3.154812 4.021516 2.505237 18 H 2.626539 3.388834 3.135580 4.166501 3.097923 19 H 3.839820 4.349432 4.276481 5.117384 3.398548 20 C 2.645037 2.626767 2.901833 3.137439 2.367536 21 C 2.943185 3.250168 2.483823 2.450558 1.368818 22 H 3.672710 3.824236 3.043277 2.588403 2.159955 23 H 3.277654 2.886504 3.672533 3.710082 3.367200 11 12 13 14 15 11 H 0.000000 12 C 3.799974 0.000000 13 H 4.883816 1.102094 0.000000 14 C 2.203938 2.508347 3.511693 0.000000 15 H 2.447016 3.413366 4.330539 1.120653 0.000000 16 H 2.666679 3.049682 4.007650 1.127645 1.815789 17 C 3.469020 1.503950 2.227807 1.520840 2.181184 18 H 3.914268 2.164132 2.598737 2.165279 2.325585 19 H 4.328660 2.164687 2.560801 2.182490 2.735815 20 C 3.383539 1.391280 2.161611 2.829089 3.876306 21 C 2.160325 2.405368 3.399886 2.450587 3.396752 22 H 2.522175 3.396028 4.296246 3.438413 4.305848 23 H 4.299676 2.166547 2.494671 3.918125 4.975625 16 17 18 19 20 16 H 0.000000 17 C 2.164653 0.000000 18 H 3.023769 1.121702 0.000000 19 H 2.333776 1.123251 1.778386 0.000000 20 C 3.164526 2.527399 3.339740 3.194503 0.000000 21 C 2.764030 2.924017 3.706532 3.727285 1.399691 22 H 3.624873 4.023770 4.784532 4.799446 2.169007 23 H 4.151307 3.511600 4.284953 4.046479 1.100325 21 22 23 21 C 0.000000 22 H 1.099874 0.000000 23 H 2.168285 2.495861 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 1.527095 1.090698 -0.228387 2 8 0 2.152989 -0.091354 0.226285 3 6 0 1.385231 -1.184511 -0.217053 4 8 0 1.734296 -2.286689 0.172611 5 8 0 2.040682 2.137195 0.132084 6 6 0 0.347013 0.729445 -1.057957 7 1 0 -0.002248 1.417658 -1.830351 8 6 0 0.266794 -0.677421 -1.066418 9 1 0 -0.110902 -1.274257 -1.903466 10 6 0 -1.334212 -1.295096 0.154632 11 1 0 -1.098864 -2.372621 0.115024 12 6 0 -1.455989 1.410498 0.098529 13 1 0 -1.369128 2.501532 -0.030739 14 6 0 -1.192146 -0.656547 1.494780 15 1 0 -0.380631 -1.136191 2.100790 16 1 0 -2.171370 -0.846467 2.020741 17 6 0 -0.969592 0.845214 1.404568 18 1 0 0.122629 1.063328 1.537593 19 1 0 -1.472554 1.367041 2.262716 20 6 0 -2.279571 0.677852 -0.750354 21 6 0 -2.195166 -0.719255 -0.740258 22 1 0 -2.673488 -1.303544 -1.539969 23 1 0 -2.863922 1.185031 -1.532671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2175527 0.8648661 0.6689369 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 469.4886041928 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996473 0.066182 0.014616 -0.049467 Ang= 9.63 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) = -0.427748238519E-01 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -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 0.001575752 0.000320808 0.000120267 2 8 0.001965624 0.000194110 0.001483571 3 6 0.000786623 -0.001963023 0.001184274 4 8 -0.000725898 0.000378922 -0.001519984 5 8 -0.000850209 -0.000430386 -0.000942807 6 6 -0.004559648 0.002829519 -0.004326483 7 1 0.000319539 0.001134081 -0.000016880 8 6 -0.011781260 -0.006168563 -0.006295351 9 1 -0.001619778 0.001277497 0.000284364 10 6 -0.012750244 0.021534672 0.019153748 11 1 0.000297072 0.001145316 0.000291770 12 6 -0.000566001 0.006898795 0.006750686 13 1 -0.001685920 0.001178762 0.001004672 14 6 -0.000755871 -0.003988924 0.000708123 15 1 -0.000294023 -0.000229012 -0.001572120 16 1 -0.001914699 0.000668908 0.002337928 17 6 0.004012017 -0.002161610 -0.008268311 18 1 -0.000987838 -0.002204773 0.001139731 19 1 0.003898805 0.000822009 -0.001560572 20 6 0.000311956 -0.011236829 0.004031529 21 6 0.024717491 -0.010137895 -0.014052749 22 1 0.000741135 0.000309985 -0.000294987 23 1 -0.000134625 -0.000172369 0.000359579 ------------------------------------------------------------------- Cartesian Forces: Max 0.024717491 RMS 0.006115978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028635769 RMS 0.003061160 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 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 --- -0.05662 -0.00133 0.00318 0.00757 0.00971 Eigenvalues --- 0.01039 0.01295 0.01412 0.01780 0.01912 Eigenvalues --- 0.02211 0.02632 0.02646 0.02927 0.03094 Eigenvalues --- 0.03328 0.03441 0.03552 0.03588 0.03691 Eigenvalues --- 0.03779 0.03889 0.03983 0.04555 0.05668 Eigenvalues --- 0.06349 0.06747 0.06952 0.07219 0.08042 Eigenvalues --- 0.08332 0.09826 0.10067 0.10703 0.10925 Eigenvalues --- 0.12041 0.14388 0.15632 0.16808 0.23327 Eigenvalues --- 0.27423 0.28246 0.29024 0.30488 0.31988 Eigenvalues --- 0.32138 0.32224 0.32589 0.32697 0.32959 Eigenvalues --- 0.35636 0.36376 0.36497 0.36793 0.36971 Eigenvalues --- 0.39425 0.40671 0.43994 0.45558 0.59168 Eigenvalues --- 0.70691 1.18721 1.19424 Eigenvectors required to have negative eigenvalues: R11 R9 D18 R8 D72 1 0.55241 0.54826 -0.14030 -0.13607 0.13587 R17 D20 D52 D57 D65 1 -0.13468 0.13463 0.12907 -0.12599 -0.12252 RFO step: Lambda0=8.220115377D-04 Lambda=-9.01937466D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.930 Iteration 1 RMS(Cart)= 0.10982339 RMS(Int)= 0.00583069 Iteration 2 RMS(Cart)= 0.00678494 RMS(Int)= 0.00140144 Iteration 3 RMS(Cart)= 0.00002801 RMS(Int)= 0.00140121 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66961 -0.00084 0.00000 -0.00334 -0.00301 2.66660 R2 2.30583 0.00050 0.00000 0.00137 0.00137 2.30720 R3 2.81010 -0.00093 0.00000 0.00321 0.00329 2.81338 R4 2.65975 -0.00142 0.00000 0.00062 0.00076 2.66051 R5 2.30553 0.00021 0.00000 0.00127 0.00127 2.30680 R6 2.82162 -0.00118 0.00000 -0.01480 -0.01504 2.80658 R7 2.06336 -0.00058 0.00000 0.00214 0.00214 2.06550 R8 2.66296 -0.00113 0.00000 0.01147 0.00981 2.67276 R9 4.24752 0.00680 0.00000 -0.12549 -0.12529 4.12223 R10 2.06967 -0.00023 0.00000 -0.00414 -0.00414 2.06553 R11 3.97997 0.01208 0.00000 0.10101 0.10013 4.08010 R12 2.08558 0.00102 0.00000 -0.00583 -0.00583 2.07975 R13 2.81812 0.00183 0.00000 0.00548 0.00581 2.82392 R14 2.58669 0.02864 0.00000 0.11520 0.11605 2.70274 R15 2.08266 -0.00121 0.00000 -0.00054 -0.00054 2.08211 R16 2.84205 -0.00909 0.00000 -0.04195 -0.04314 2.79891 R17 2.62914 -0.00252 0.00000 0.03000 0.03134 2.66048 R18 2.11773 -0.00052 0.00000 0.00041 0.00041 2.11814 R19 2.13094 -0.00002 0.00000 0.00031 0.00031 2.13125 R20 2.87397 0.00022 0.00000 -0.00383 -0.00496 2.86901 R21 2.11971 0.00143 0.00000 0.00481 0.00481 2.12452 R22 2.12264 -0.00031 0.00000 0.00458 0.00458 2.12722 R23 2.64503 0.00417 0.00000 -0.02057 -0.01819 2.62684 R24 2.07931 -0.00023 0.00000 -0.00156 -0.00156 2.07775 R25 2.07846 0.00075 0.00000 -0.00340 -0.00340 2.07506 A1 2.02201 -0.00027 0.00000 -0.00059 -0.00030 2.02171 A2 1.90484 0.00036 0.00000 0.00335 0.00269 1.90753 A3 2.35630 -0.00008 0.00000 -0.00266 -0.00238 2.35392 A4 1.88264 -0.00015 0.00000 0.00318 0.00232 1.88497 A5 2.03195 0.00020 0.00000 -0.00092 -0.00043 2.03151 A6 1.90076 -0.00004 0.00000 -0.00004 -0.00123 1.89952 A7 2.35012 -0.00016 0.00000 0.00151 0.00200 2.35213 A8 2.08904 -0.00001 0.00000 -0.01997 -0.02306 2.06597 A9 1.86613 -0.00060 0.00000 -0.00990 -0.00999 1.85615 A10 1.85035 -0.00110 0.00000 0.05345 0.05551 1.90586 A11 2.22284 0.00054 0.00000 -0.01830 -0.02050 2.20233 A12 1.48710 -0.00016 0.00000 0.03108 0.03351 1.52061 A13 1.83375 0.00141 0.00000 0.01506 0.01080 1.84454 A14 1.86816 0.00048 0.00000 0.00818 0.00845 1.87661 A15 2.10365 -0.00053 0.00000 0.01042 0.01066 2.11431 A16 1.71127 -0.00078 0.00000 -0.04057 -0.03842 1.67284 A17 2.17520 0.00011 0.00000 -0.00826 -0.00866 2.16654 A18 1.90984 -0.00063 0.00000 -0.02602 -0.03049 1.87935 A19 1.59192 0.00106 0.00000 0.04206 0.04371 1.63564 A20 1.67441 0.00087 0.00000 0.01087 0.01193 1.68633 A21 1.89971 -0.00420 0.00000 -0.06087 -0.06041 1.83930 A22 1.54651 0.00307 0.00000 0.05029 0.04789 1.59441 A23 2.01528 0.00176 0.00000 0.01102 0.01074 2.02602 A24 2.11928 0.00226 0.00000 0.00998 0.01069 2.12997 A25 2.05703 -0.00386 0.00000 -0.02146 -0.02168 2.03535 A26 1.74811 -0.00035 0.00000 -0.01846 -0.01823 1.72988 A27 1.64436 -0.00317 0.00000 -0.00447 -0.00576 1.63860 A28 1.57215 0.00517 0.00000 0.12595 0.12568 1.69783 A29 2.03584 -0.00091 0.00000 -0.02600 -0.02648 2.00936 A30 2.09025 -0.00252 0.00000 0.00141 0.00012 2.09036 A31 2.12160 0.00299 0.00000 -0.00529 -0.00983 2.11177 A32 1.95161 -0.00057 0.00000 -0.00922 -0.00755 1.94406 A33 1.83829 0.00141 0.00000 0.01066 0.01133 1.84962 A34 1.96433 -0.00064 0.00000 0.02129 0.01720 1.98152 A35 1.88023 -0.00056 0.00000 -0.01879 -0.01939 1.86085 A36 1.92703 0.00097 0.00000 -0.00438 -0.00393 1.92309 A37 1.89764 -0.00062 0.00000 -0.00055 0.00113 1.89877 A38 1.95555 0.00462 0.00000 0.01855 0.01387 1.96943 A39 1.92284 -0.00146 0.00000 0.00284 0.00368 1.92651 A40 1.92199 -0.00282 0.00000 -0.02437 -0.02272 1.89927 A41 1.90442 -0.00077 0.00000 0.01167 0.01203 1.91644 A42 1.92612 -0.00115 0.00000 -0.01936 -0.01707 1.90906 A43 1.82871 0.00132 0.00000 0.01026 0.00967 1.83838 A44 2.07776 0.00203 0.00000 -0.00669 -0.00847 2.06929 A45 2.10070 -0.00118 0.00000 -0.00493 -0.00428 2.09642 A46 2.09121 -0.00083 0.00000 0.01455 0.01558 2.10678 A47 2.05167 -0.00573 0.00000 -0.01234 -0.01453 2.03714 A48 2.12399 0.00293 0.00000 -0.01628 -0.01509 2.10890 A49 2.09299 0.00257 0.00000 0.02601 0.02694 2.11993 D1 3.08175 0.00085 0.00000 0.06886 0.06750 -3.13393 D2 -0.05320 0.00060 0.00000 0.05643 0.05547 0.00227 D3 -2.67887 -0.00041 0.00000 0.07743 0.07687 -2.60200 D4 0.02009 -0.00041 0.00000 -0.02117 -0.02055 -0.00046 D5 1.96990 0.00043 0.00000 0.01521 0.01246 1.98236 D6 0.47119 -0.00073 0.00000 0.06159 0.06156 0.53275 D7 -3.11304 -0.00074 0.00000 -0.03701 -0.03585 3.13429 D8 -1.16323 0.00011 0.00000 -0.00063 -0.00284 -1.16607 D9 -3.05205 -0.00066 0.00000 -0.08805 -0.08664 -3.13869 D10 0.06500 -0.00057 0.00000 -0.06910 -0.06816 -0.00316 D11 -0.05265 0.00029 0.00000 0.05605 0.05553 0.00289 D12 2.57488 0.00047 0.00000 0.07087 0.07099 2.64587 D13 -2.02913 0.00114 0.00000 0.09792 0.10103 -1.92810 D14 3.05805 0.00041 0.00000 0.07984 0.07879 3.13683 D15 -0.59761 0.00059 0.00000 0.09466 0.09424 -0.50337 D16 1.08156 0.00126 0.00000 0.12171 0.12428 1.20585 D17 0.01919 0.00007 0.00000 -0.02049 -0.02063 -0.00144 D18 -2.58170 0.00011 0.00000 -0.04336 -0.04410 -2.62580 D19 1.85648 -0.00086 0.00000 -0.07376 -0.07274 1.78375 D20 2.67363 -0.00015 0.00000 -0.12931 -0.12850 2.54513 D21 0.07274 -0.00011 0.00000 -0.15218 -0.15197 -0.07924 D22 -1.77227 -0.00109 0.00000 -0.18258 -0.18061 -1.95287 D23 -1.94202 0.00094 0.00000 -0.08313 -0.08393 -2.02595 D24 1.74027 0.00098 0.00000 -0.10600 -0.10740 1.63287 D25 -0.10473 0.00001 0.00000 -0.13640 -0.13603 -0.24077 D26 1.26339 -0.00136 0.00000 0.08416 0.08446 1.34785 D27 -0.79675 0.00040 0.00000 0.11537 0.11603 -0.68072 D28 -2.92013 -0.00290 0.00000 0.10988 0.11117 -2.80896 D29 -0.82304 -0.00123 0.00000 0.09266 0.09223 -0.73081 D30 -2.88318 0.00054 0.00000 0.12387 0.12380 -2.75938 D31 1.27662 -0.00276 0.00000 0.11838 0.11894 1.39556 D32 -3.04742 -0.00189 0.00000 0.10164 0.10245 -2.94497 D33 1.17562 -0.00013 0.00000 0.13285 0.13402 1.30965 D34 -0.94776 -0.00343 0.00000 0.12736 0.12916 -0.81860 D35 -1.05544 0.00003 0.00000 0.08811 0.08826 -0.96718 D36 1.03008 0.00104 0.00000 0.08613 0.08677 1.11685 D37 3.10795 -0.00261 0.00000 0.07230 0.07045 -3.10478 D38 -2.99841 0.00002 0.00000 0.10425 0.10257 -2.89584 D39 -0.91290 0.00104 0.00000 0.10227 0.10108 -0.81182 D40 1.16498 -0.00261 0.00000 0.08844 0.08476 1.24974 D41 1.05771 -0.00040 0.00000 0.10171 0.10167 1.15939 D42 -3.13996 0.00061 0.00000 0.09973 0.10018 -3.03977 D43 -1.06208 -0.00304 0.00000 0.08590 0.08387 -0.97822 D44 -1.30417 0.00081 0.00000 0.08269 0.08154 -1.22263 D45 2.94163 0.00094 0.00000 0.10351 0.10185 3.04349 D46 0.87675 0.00116 0.00000 0.08618 0.08370 0.96045 D47 0.55418 0.00022 0.00000 0.06498 0.06511 0.61928 D48 -1.48320 0.00035 0.00000 0.08580 0.08542 -1.39778 D49 2.73510 0.00057 0.00000 0.06847 0.06727 2.80237 D50 -3.02694 0.00121 0.00000 0.06677 0.06747 -2.95946 D51 1.21887 0.00134 0.00000 0.08759 0.08779 1.30666 D52 -0.84601 0.00156 0.00000 0.07026 0.06963 -0.77638 D53 -1.29677 0.00353 0.00000 0.09032 0.09067 -1.20610 D54 1.66215 0.00230 0.00000 0.07684 0.07787 1.74002 D55 -2.97417 0.00054 0.00000 0.04640 0.04588 -2.92829 D56 -0.01525 -0.00069 0.00000 0.03292 0.03308 0.01784 D57 0.63440 -0.00024 0.00000 0.04490 0.04407 0.67847 D58 -2.68986 -0.00147 0.00000 0.03142 0.03127 -2.65859 D59 -1.37605 -0.00166 0.00000 0.04927 0.05152 -1.32453 D60 0.74761 -0.00052 0.00000 0.07880 0.07942 0.82703 D61 2.75625 -0.00138 0.00000 0.07881 0.08012 2.83636 D62 3.09926 0.00061 0.00000 0.07775 0.07985 -3.10407 D63 -1.06026 0.00175 0.00000 0.10729 0.10775 -0.95251 D64 0.94837 0.00089 0.00000 0.10730 0.10845 1.05682 D65 0.24162 0.00278 0.00000 0.19433 0.19472 0.43634 D66 2.36528 0.00392 0.00000 0.22387 0.22261 2.58789 D67 -1.90927 0.00306 0.00000 0.22387 0.22331 -1.68596 D68 1.16169 -0.00141 0.00000 -0.01335 -0.01381 1.14788 D69 -1.80372 -0.00146 0.00000 -0.03377 -0.03455 -1.83827 D70 2.93789 0.00091 0.00000 0.03904 0.04074 2.97863 D71 -0.02751 0.00086 0.00000 0.01862 0.02000 -0.00752 D72 -0.49631 -0.00104 0.00000 -0.08547 -0.08366 -0.57997 D73 2.82148 -0.00109 0.00000 -0.10589 -0.10441 2.71707 D74 0.38247 0.00053 0.00000 -0.16141 -0.16207 0.22040 D75 -1.75173 -0.00016 0.00000 -0.18551 -0.18501 -1.93674 D76 2.53102 -0.00067 0.00000 -0.19377 -0.19387 2.33715 D77 2.57678 0.00006 0.00000 -0.16088 -0.16210 2.41468 D78 0.44259 -0.00063 0.00000 -0.18498 -0.18504 0.25754 D79 -1.55785 -0.00115 0.00000 -0.19325 -0.19390 -1.75176 D80 -1.64720 -0.00043 0.00000 -0.18659 -0.18714 -1.83434 D81 2.50179 -0.00112 0.00000 -0.21069 -0.21009 2.29171 D82 0.50136 -0.00164 0.00000 -0.21896 -0.21895 0.28241 D83 0.04554 -0.00120 0.00000 -0.04729 -0.04668 -0.00114 D84 -2.91677 -0.00005 0.00000 -0.02953 -0.02917 -2.94594 D85 3.01192 -0.00119 0.00000 -0.02897 -0.02787 2.98405 D86 0.04961 -0.00005 0.00000 -0.01121 -0.01036 0.03925 Item Value Threshold Converged? Maximum Force 0.028636 0.000450 NO RMS Force 0.003061 0.000300 NO Maximum Displacement 0.407439 0.001800 NO RMS Displacement 0.110062 0.001200 NO Predicted change in Energy=-7.266375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668515 -1.038031 -0.710109 2 8 0 -2.319093 0.182562 -0.430609 3 6 0 -1.529366 1.225578 -0.950773 4 8 0 -1.952735 2.359106 -0.789536 5 8 0 -2.240059 -2.045914 -0.325207 6 6 0 -0.400892 -0.763682 -1.441083 7 1 0 -0.043005 -1.507570 -2.157484 8 6 0 -0.320623 0.640994 -1.585562 9 1 0 0.181431 1.144471 -2.415725 10 6 0 1.077455 1.372866 -0.111982 11 1 0 0.805047 2.435890 -0.195600 12 6 0 1.289366 -1.324486 -0.181325 13 1 0 1.250395 -2.417649 -0.313435 14 6 0 0.698056 0.695891 1.165068 15 1 0 -0.279092 1.080536 1.556957 16 1 0 1.485269 0.989094 1.917588 17 6 0 0.661095 -0.818282 1.060748 18 1 0 -0.400721 -1.179590 1.137791 19 1 0 1.193047 -1.266780 1.945635 20 6 0 2.271085 -0.573488 -0.855356 21 6 0 2.180109 0.813379 -0.830791 22 1 0 2.803783 1.440281 -1.481788 23 1 0 3.000790 -1.076899 -1.505744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.411105 0.000000 3 C 2.280615 1.407879 0.000000 4 O 3.409931 2.236156 1.220706 0.000000 5 O 1.220918 2.232366 3.405741 4.438733 0.000000 6 C 1.488777 2.365571 2.339019 3.547468 2.504363 7 H 2.226577 3.319521 3.336993 4.524327 2.911031 8 C 2.324296 2.353287 1.485178 2.499871 3.534431 9 H 3.330877 3.334453 2.253772 2.945249 4.518012 10 C 3.702773 3.613154 2.742403 3.257882 4.768586 11 H 4.295504 3.859141 2.735804 2.822058 5.419966 12 C 3.018399 3.918458 3.878160 4.944693 3.605275 13 H 3.252804 4.417700 4.626702 5.770971 3.510213 14 C 3.481873 3.451504 3.117493 3.689642 4.286133 15 H 3.399767 2.986366 2.805874 3.153070 4.142779 16 H 4.578251 4.542872 4.167906 4.585338 5.302779 17 C 2.934504 3.479563 3.608559 4.511259 3.441605 18 H 2.245457 2.827629 3.379463 4.318067 2.504804 19 H 3.910734 4.481323 4.691754 5.524867 4.189271 20 C 3.969553 4.671376 4.205850 5.142479 4.774884 21 C 4.272492 4.560800 3.734235 4.412638 5.288578 22 H 5.170974 5.378726 4.370841 4.893660 6.239517 23 H 4.736766 5.571652 5.111918 6.070954 5.458860 6 7 8 9 10 6 C 0.000000 7 H 1.093016 0.000000 8 C 1.414366 2.240646 0.000000 9 H 2.220377 2.674020 1.093032 0.000000 10 C 2.918365 3.706267 2.159096 2.482389 0.000000 11 H 3.639063 4.485428 2.533926 2.643032 1.100554 12 C 2.181390 2.390384 2.902939 3.509389 2.706552 13 H 2.594985 2.429330 3.666293 4.272120 3.799802 14 C 3.182776 4.055092 2.933716 3.645574 1.494355 15 H 3.521962 4.533333 3.173381 3.999797 2.170492 16 H 4.232079 5.017485 3.956574 4.527884 2.105409 17 C 2.718447 3.365694 3.177454 4.020988 2.519877 18 H 2.612196 3.330821 3.276827 4.285748 3.203431 19 H 3.776719 4.292015 4.289539 5.085171 3.348862 20 C 2.742027 2.814793 2.953831 3.122946 2.401177 21 C 3.085635 3.476946 2.617835 2.572228 1.430230 22 H 3.889608 4.153384 3.226692 2.799370 2.204795 23 H 3.416683 3.142440 3.740229 3.702882 3.412204 11 12 13 14 15 11 H 0.000000 12 C 3.791464 0.000000 13 H 4.875353 1.101806 0.000000 14 C 2.211439 2.498869 3.490728 0.000000 15 H 2.466536 3.356459 4.251470 1.120869 0.000000 16 H 2.649808 3.129930 4.079035 1.127810 1.803160 17 C 3.491242 1.481119 2.189436 1.518212 2.176163 18 H 4.037760 2.148827 2.522901 2.173818 2.301883 19 H 4.294787 2.129922 2.535978 2.169419 2.797884 20 C 3.411877 1.407866 2.176331 2.857946 3.880522 21 C 2.219641 2.405347 3.401701 2.488722 3.438079 22 H 2.576909 3.410073 4.319918 3.463242 4.343674 23 H 4.344819 2.178154 2.506610 3.946974 4.979186 16 17 18 19 20 16 H 0.000000 17 C 2.163341 0.000000 18 H 2.977957 1.124248 0.000000 19 H 2.274895 1.125677 1.788941 0.000000 20 C 3.278473 2.514646 3.388000 3.080320 0.000000 21 C 2.840293 2.923635 3.808927 3.606923 1.390064 22 H 3.673935 4.019541 4.898445 4.655092 2.175190 23 H 4.276018 3.482518 4.309188 3.900770 1.099498 21 22 23 21 C 0.000000 22 H 1.098077 0.000000 23 H 2.168462 2.524992 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 1.479175 1.117924 -0.241022 2 8 0 2.130885 -0.028883 0.260301 3 6 0 1.442306 -1.162215 -0.212499 4 8 0 1.879753 -2.247389 0.135581 5 8 0 1.968389 2.190086 0.078008 6 6 0 0.316629 0.699461 -1.071584 7 1 0 0.022502 1.334757 -1.910972 8 6 0 0.299207 -0.714607 -1.048398 9 1 0 -0.084449 -1.336658 -1.861158 10 6 0 -1.239493 -1.328761 0.336128 11 1 0 -0.925097 -2.380354 0.416917 12 6 0 -1.528200 1.328099 -0.091847 13 1 0 -1.508966 2.398187 -0.353612 14 6 0 -1.036120 -0.486807 1.553850 15 1 0 -0.100483 -0.775976 2.099114 16 1 0 -1.897176 -0.723960 2.242542 17 6 0 -1.035696 1.004037 1.266879 18 1 0 -0.002658 1.420852 1.418642 19 1 0 -1.682937 1.530140 2.022817 20 6 0 -2.398452 0.457025 -0.774473 21 6 0 -2.266540 -0.911185 -0.567401 22 1 0 -2.788174 -1.639820 -1.202037 23 1 0 -3.061684 0.844492 -1.561168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2266008 0.8549510 0.6578752 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 468.6410266858 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999076 0.035826 -0.009070 -0.021935 Ang= 4.93 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) = -0.443627364274E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-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 -0.000494743 -0.000378777 0.001658515 2 8 -0.000057341 -0.000617802 0.000615783 3 6 -0.000416569 -0.000766968 0.000794799 4 8 -0.000254633 -0.000086087 0.000045304 5 8 -0.000172412 0.000225775 -0.000660154 6 6 0.005483832 -0.002759853 -0.002672434 7 1 0.001363864 0.000739580 -0.000862794 8 6 0.006739652 0.003742479 0.005382091 9 1 0.000033724 0.002002397 0.001163941 10 6 0.015969420 -0.014820786 -0.015223343 11 1 0.002476308 -0.000050771 -0.001288521 12 6 -0.000151035 0.002153882 -0.008733638 13 1 -0.000255330 -0.000205024 -0.001951911 14 6 0.001204402 0.003911825 -0.002070335 15 1 -0.001270754 0.000324379 -0.002117141 16 1 -0.000903569 0.000422949 0.000772722 17 6 -0.000179578 0.001986452 0.006240265 18 1 0.000864708 -0.001338227 0.002604556 19 1 0.001494740 0.000516402 -0.000115015 20 6 -0.006707190 -0.002792986 0.004452862 21 6 -0.024804889 0.007597028 0.010367530 22 1 0.000034102 0.000159411 0.001234544 23 1 0.000003291 0.000034721 0.000362373 ------------------------------------------------------------------- Cartesian Forces: Max 0.024804889 RMS 0.005226855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026437760 RMS 0.002708801 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 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 --- -0.05774 -0.00297 0.00340 0.00753 0.00981 Eigenvalues --- 0.01040 0.01295 0.01418 0.01793 0.01918 Eigenvalues --- 0.02229 0.02640 0.02678 0.02945 0.03123 Eigenvalues --- 0.03375 0.03476 0.03574 0.03602 0.03707 Eigenvalues --- 0.03794 0.03923 0.04050 0.04606 0.05831 Eigenvalues --- 0.06369 0.06777 0.06951 0.07221 0.08208 Eigenvalues --- 0.08359 0.09892 0.10066 0.10791 0.10958 Eigenvalues --- 0.12139 0.14466 0.15783 0.16820 0.23376 Eigenvalues --- 0.27537 0.28958 0.29032 0.30495 0.32030 Eigenvalues --- 0.32141 0.32232 0.32635 0.32786 0.33004 Eigenvalues --- 0.35664 0.36481 0.36551 0.36841 0.37039 Eigenvalues --- 0.39541 0.40684 0.44619 0.45630 0.59229 Eigenvalues --- 0.70836 1.18722 1.19427 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D72 R17 1 0.55515 0.54766 0.14015 0.13724 -0.13589 D65 R8 D18 D57 D6 1 -0.13424 -0.13284 -0.13042 -0.12491 -0.11903 RFO step: Lambda0=2.865165622D-04 Lambda=-9.68861747D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.977 Iteration 1 RMS(Cart)= 0.07681378 RMS(Int)= 0.01011723 Iteration 2 RMS(Cart)= 0.00889825 RMS(Int)= 0.00138097 Iteration 3 RMS(Cart)= 0.00011757 RMS(Int)= 0.00137585 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00137585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66660 -0.00025 0.00000 -0.00491 -0.00547 2.66113 R2 2.30720 -0.00031 0.00000 -0.00119 -0.00119 2.30601 R3 2.81338 0.00074 0.00000 0.00694 0.00733 2.82071 R4 2.66051 0.00091 0.00000 0.00470 0.00396 2.66446 R5 2.30680 0.00001 0.00000 -0.00045 -0.00045 2.30635 R6 2.80658 0.00100 0.00000 0.00335 0.00342 2.81000 R7 2.06550 0.00051 0.00000 0.00141 0.00141 2.06691 R8 2.67276 0.00073 0.00000 -0.02655 -0.02687 2.64590 R9 4.12223 -0.00566 0.00000 -0.04638 -0.04625 4.07598 R10 2.06553 0.00005 0.00000 -0.00274 -0.00274 2.06279 R11 4.08010 -0.00840 0.00000 0.04827 0.04743 4.12753 R12 2.07975 -0.00056 0.00000 0.00416 0.00416 2.08391 R13 2.82392 -0.00239 0.00000 -0.00092 -0.00090 2.82302 R14 2.70274 -0.02644 0.00000 -0.12401 -0.12358 2.57916 R15 2.08211 0.00045 0.00000 0.00252 0.00252 2.08463 R16 2.79891 0.00525 0.00000 0.02278 0.02286 2.82177 R17 2.66048 -0.00990 0.00000 -0.06503 -0.06447 2.59601 R18 2.11814 0.00048 0.00000 0.00444 0.00444 2.12257 R19 2.13125 -0.00001 0.00000 -0.00165 -0.00165 2.12961 R20 2.86901 0.00088 0.00000 0.00942 0.00954 2.87854 R21 2.12452 -0.00021 0.00000 -0.00186 -0.00186 2.12266 R22 2.12722 0.00041 0.00000 0.00112 0.00112 2.12834 R23 2.62684 0.00005 0.00000 0.03202 0.03306 2.65990 R24 2.07775 -0.00023 0.00000 0.00083 0.00083 2.07858 R25 2.07506 -0.00062 0.00000 0.00332 0.00332 2.07839 A1 2.02171 0.00017 0.00000 0.00689 0.00664 2.02835 A2 1.90753 -0.00034 0.00000 -0.00562 -0.00517 1.90236 A3 2.35392 0.00017 0.00000 -0.00133 -0.00158 2.35234 A4 1.88497 0.00024 0.00000 -0.00280 -0.00370 1.88127 A5 2.03151 -0.00041 0.00000 -0.00307 -0.00307 2.02844 A6 1.89952 0.00022 0.00000 0.00124 0.00121 1.90073 A7 2.35213 0.00018 0.00000 0.00188 0.00188 2.35401 A8 2.06597 0.00027 0.00000 0.01241 0.01306 2.07904 A9 1.85615 0.00074 0.00000 0.00982 0.00907 1.86522 A10 1.90586 -0.00074 0.00000 -0.11380 -0.11365 1.79221 A11 2.20233 -0.00070 0.00000 -0.00139 -0.00196 2.20037 A12 1.52061 0.00127 0.00000 0.05087 0.05174 1.57235 A13 1.84454 -0.00129 0.00000 0.01567 0.01406 1.85860 A14 1.87661 -0.00087 0.00000 -0.00282 -0.00362 1.87299 A15 2.11431 0.00049 0.00000 0.01199 0.00966 2.12397 A16 1.67284 0.00109 0.00000 -0.01727 -0.01677 1.65607 A17 2.16654 0.00040 0.00000 0.03132 0.03133 2.19786 A18 1.87935 0.00091 0.00000 0.00468 0.00329 1.88264 A19 1.63564 -0.00174 0.00000 -0.06068 -0.05965 1.57599 A20 1.68633 -0.00027 0.00000 0.01755 0.01675 1.70308 A21 1.83930 0.00348 0.00000 -0.03622 -0.03596 1.80334 A22 1.59441 -0.00275 0.00000 -0.06050 -0.05830 1.53611 A23 2.02602 -0.00098 0.00000 -0.01985 -0.01900 2.00701 A24 2.12997 -0.00056 0.00000 0.00524 0.00499 2.13497 A25 2.03535 0.00138 0.00000 0.05058 0.04637 2.08171 A26 1.72988 -0.00013 0.00000 -0.01625 -0.02053 1.70936 A27 1.63860 0.00483 0.00000 0.10435 0.10326 1.74186 A28 1.69783 -0.00459 0.00000 -0.07175 -0.06971 1.62812 A29 2.00936 0.00136 0.00000 0.03812 0.03940 2.04876 A30 2.09036 0.00113 0.00000 -0.02010 -0.02093 2.06944 A31 2.11177 -0.00246 0.00000 -0.02262 -0.02336 2.08840 A32 1.94406 -0.00044 0.00000 -0.03074 -0.02885 1.91521 A33 1.84962 -0.00084 0.00000 0.00854 0.01092 1.86054 A34 1.98152 0.00091 0.00000 0.02278 0.01567 1.99719 A35 1.86085 0.00037 0.00000 -0.00027 -0.00130 1.85955 A36 1.92309 -0.00013 0.00000 0.00645 0.00975 1.93284 A37 1.89877 0.00008 0.00000 -0.00766 -0.00686 1.89190 A38 1.96943 -0.00400 0.00000 -0.00024 -0.00735 1.96208 A39 1.92651 0.00094 0.00000 0.00236 0.00496 1.93147 A40 1.89927 0.00177 0.00000 -0.02584 -0.02424 1.87503 A41 1.91644 0.00159 0.00000 0.01396 0.01662 1.93307 A42 1.90906 0.00095 0.00000 -0.00150 -0.00028 1.90877 A43 1.83838 -0.00103 0.00000 0.01159 0.01050 1.84889 A44 2.06929 0.00054 0.00000 0.00762 0.00639 2.07568 A45 2.09642 -0.00035 0.00000 0.01246 0.01308 2.10950 A46 2.10678 -0.00020 0.00000 -0.02079 -0.02013 2.08665 A47 2.03714 0.00382 0.00000 0.02221 0.02061 2.05775 A48 2.10890 -0.00227 0.00000 0.00946 0.00992 2.11882 A49 2.11993 -0.00131 0.00000 -0.02502 -0.02458 2.09534 D1 -3.13393 0.00002 0.00000 0.03174 0.03168 -3.10226 D2 0.00227 -0.00009 0.00000 0.02215 0.02207 0.02434 D3 -2.60200 0.00012 0.00000 -0.01383 -0.01404 -2.61605 D4 -0.00046 0.00035 0.00000 0.01696 0.01696 0.01650 D5 1.98236 -0.00111 0.00000 -0.01363 -0.01359 1.96878 D6 0.53275 -0.00002 0.00000 -0.02597 -0.02615 0.50660 D7 3.13429 0.00022 0.00000 0.00482 0.00486 3.13915 D8 -1.16607 -0.00124 0.00000 -0.02578 -0.02569 -1.19176 D9 -3.13869 -0.00016 0.00000 -0.05698 -0.05651 3.08799 D10 -0.00316 -0.00020 0.00000 -0.05151 -0.05120 -0.05436 D11 0.00289 0.00043 0.00000 0.06263 0.06232 0.06521 D12 2.64587 0.00053 0.00000 0.14508 0.14527 2.79114 D13 -1.92810 -0.00076 0.00000 0.06474 0.06579 -1.86231 D14 3.13683 0.00037 0.00000 0.06951 0.06902 -3.07734 D15 -0.50337 0.00047 0.00000 0.15196 0.15196 -0.35140 D16 1.20585 -0.00082 0.00000 0.07162 0.07249 1.27833 D17 -0.00144 -0.00046 0.00000 -0.04711 -0.04689 -0.04833 D18 -2.62580 -0.00059 0.00000 -0.12531 -0.12594 -2.75174 D19 1.78375 0.00077 0.00000 -0.06574 -0.06581 1.71794 D20 2.54513 0.00025 0.00000 -0.00713 -0.00661 2.53852 D21 -0.07924 0.00013 0.00000 -0.08532 -0.08566 -0.16490 D22 -1.95287 0.00149 0.00000 -0.02576 -0.02552 -1.97840 D23 -2.02595 0.00063 0.00000 0.07059 0.07149 -1.95446 D24 1.63287 0.00051 0.00000 -0.00761 -0.00756 1.62531 D25 -0.24077 0.00187 0.00000 0.05195 0.05258 -0.18819 D26 1.34785 0.00090 0.00000 0.02439 0.02270 1.37055 D27 -0.68072 -0.00150 0.00000 -0.03430 -0.03781 -0.71853 D28 -2.80896 0.00081 0.00000 -0.01988 -0.01889 -2.82785 D29 -0.73081 0.00023 0.00000 0.00780 0.00792 -0.72289 D30 -2.75938 -0.00216 0.00000 -0.05089 -0.05258 -2.81197 D31 1.39556 0.00014 0.00000 -0.03647 -0.03366 1.36190 D32 -2.94497 0.00076 0.00000 -0.00900 -0.01049 -2.95546 D33 1.30965 -0.00164 0.00000 -0.06769 -0.07100 1.23865 D34 -0.81860 0.00067 0.00000 -0.05327 -0.05208 -0.87067 D35 -0.96718 -0.00183 0.00000 -0.04454 -0.04433 -1.01151 D36 1.11685 -0.00199 0.00000 -0.06966 -0.06879 1.04806 D37 -3.10478 -0.00082 0.00000 -0.04240 -0.04219 3.13621 D38 -2.89584 -0.00152 0.00000 -0.03605 -0.03486 -2.93070 D39 -0.81182 -0.00168 0.00000 -0.06117 -0.05932 -0.87114 D40 1.24974 -0.00051 0.00000 -0.03391 -0.03272 1.21702 D41 1.15939 -0.00147 0.00000 -0.04455 -0.04414 1.11525 D42 -3.03977 -0.00162 0.00000 -0.06967 -0.06860 -3.10837 D43 -0.97822 -0.00046 0.00000 -0.04241 -0.04200 -1.02022 D44 -1.22263 -0.00070 0.00000 0.11773 0.11821 -1.10442 D45 3.04349 -0.00044 0.00000 0.12869 0.12814 -3.11155 D46 0.96045 -0.00051 0.00000 0.11943 0.12005 1.08050 D47 0.61928 0.00060 0.00000 0.10908 0.11007 0.72935 D48 -1.39778 0.00085 0.00000 0.12004 0.12000 -1.27778 D49 2.80237 0.00079 0.00000 0.11078 0.11191 2.91428 D50 -2.95946 0.00010 0.00000 0.19058 0.19222 -2.76724 D51 1.30666 0.00036 0.00000 0.20155 0.20215 1.50881 D52 -0.77638 0.00029 0.00000 0.19229 0.19406 -0.58232 D53 -1.20610 -0.00237 0.00000 -0.01530 -0.01466 -1.22076 D54 1.74002 -0.00118 0.00000 0.01912 0.02008 1.76010 D55 -2.92829 -0.00023 0.00000 0.00178 0.00210 -2.92619 D56 0.01784 0.00095 0.00000 0.03620 0.03683 0.05467 D57 0.67847 0.00036 0.00000 -0.07923 -0.08103 0.59744 D58 -2.65859 0.00155 0.00000 -0.04481 -0.04629 -2.70488 D59 -1.32453 0.00235 0.00000 0.15144 0.15105 -1.17348 D60 0.82703 0.00223 0.00000 0.17121 0.17114 0.99816 D61 2.83636 0.00253 0.00000 0.17170 0.17260 3.00896 D62 -3.10407 -0.00012 0.00000 0.11164 0.10986 -2.99421 D63 -0.95251 -0.00024 0.00000 0.13141 0.12995 -0.82256 D64 1.05682 0.00006 0.00000 0.13189 0.13141 1.18824 D65 0.43634 -0.00051 0.00000 0.12771 0.12700 0.56334 D66 2.58789 -0.00062 0.00000 0.14748 0.14709 2.73498 D67 -1.68596 -0.00033 0.00000 0.14797 0.14856 -1.53740 D68 1.14788 0.00153 0.00000 0.04896 0.04950 1.19738 D69 -1.83827 0.00159 0.00000 0.05596 0.05611 -1.78216 D70 2.97863 -0.00118 0.00000 -0.02095 -0.02054 2.95809 D71 -0.00752 -0.00111 0.00000 -0.01394 -0.01394 -0.02146 D72 -0.57997 -0.00077 0.00000 -0.02484 -0.02438 -0.60434 D73 2.71707 -0.00071 0.00000 -0.01783 -0.01777 2.69930 D74 0.22040 -0.00165 0.00000 -0.21056 -0.20979 0.01061 D75 -1.93674 -0.00120 0.00000 -0.22385 -0.22341 -2.16015 D76 2.33715 -0.00139 0.00000 -0.24470 -0.24539 2.09176 D77 2.41468 -0.00164 0.00000 -0.22893 -0.22846 2.18622 D78 0.25754 -0.00119 0.00000 -0.24222 -0.24208 0.01546 D79 -1.75176 -0.00138 0.00000 -0.26307 -0.26406 -2.01582 D80 -1.83434 -0.00121 0.00000 -0.23008 -0.22856 -2.06290 D81 2.29171 -0.00076 0.00000 -0.24336 -0.24218 2.04952 D82 0.28241 -0.00095 0.00000 -0.26421 -0.26416 0.01824 D83 -0.00114 0.00077 0.00000 0.00484 0.00416 0.00302 D84 -2.94594 -0.00031 0.00000 -0.03399 -0.03415 -2.98009 D85 2.98405 0.00069 0.00000 0.00088 0.00067 2.98472 D86 0.03925 -0.00039 0.00000 -0.03796 -0.03763 0.00162 Item Value Threshold Converged? Maximum Force 0.026438 0.000450 NO RMS Force 0.002709 0.000300 NO Maximum Displacement 0.358694 0.001800 NO RMS Displacement 0.080488 0.001200 NO Predicted change in Energy=-1.000911D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.594301 -1.037011 -0.706360 2 8 0 -2.233043 0.172281 -0.370691 3 6 0 -1.491259 1.225035 -0.944704 4 8 0 -1.945418 2.348108 -0.796436 5 8 0 -2.137242 -2.058991 -0.319228 6 6 0 -0.369971 -0.734509 -1.504818 7 1 0 -0.027659 -1.458892 -2.249403 8 6 0 -0.289202 0.659154 -1.612517 9 1 0 0.252777 1.211753 -2.382220 10 6 0 1.116008 1.368017 -0.098055 11 1 0 0.880760 2.442777 -0.173051 12 6 0 1.220981 -1.339420 -0.179966 13 1 0 1.158698 -2.427012 -0.353704 14 6 0 0.639270 0.703265 1.151944 15 1 0 -0.394965 1.063017 1.402056 16 1 0 1.312462 1.059097 1.982719 17 6 0 0.686470 -0.818776 1.113448 18 1 0 -0.326660 -1.254011 1.327604 19 1 0 1.362919 -1.192270 1.932841 20 6 0 2.170317 -0.618370 -0.862631 21 6 0 2.116320 0.787588 -0.822797 22 1 0 2.767552 1.382658 -1.479625 23 1 0 2.868009 -1.115216 -1.552728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408210 0.000000 3 C 2.276901 1.409973 0.000000 4 O 3.404472 2.235667 1.220466 0.000000 5 O 1.220287 2.233921 3.404899 4.437009 0.000000 6 C 1.492657 2.362107 2.326118 3.533605 2.506616 7 H 2.239047 3.324757 3.323828 4.503572 2.921649 8 C 2.324087 2.357477 1.486990 2.502320 3.532161 9 H 3.358146 3.362448 2.260153 2.939061 4.545976 10 C 3.674230 3.566547 2.745014 3.289475 4.730427 11 H 4.303402 3.858754 2.775755 2.895661 5.421773 12 C 2.879992 3.775169 3.810184 4.899386 3.437273 13 H 3.104105 4.273233 4.550714 5.712558 3.316603 14 C 3.386841 3.294016 3.034359 3.630744 4.183710 15 H 3.208417 2.704547 2.595264 2.981397 3.968033 16 H 4.480411 4.346906 4.056870 4.472028 5.188632 17 C 2.925961 3.421757 3.627073 4.539124 3.400596 18 H 2.406452 2.924519 3.558840 4.484103 2.576482 19 H 3.966691 4.483214 4.719106 5.561324 4.251371 20 C 3.791046 4.500747 4.100246 5.073820 4.574467 21 C 4.136595 4.415876 3.636048 4.351279 5.142897 22 H 5.047623 5.263146 4.295167 4.859108 6.103153 23 H 4.542540 5.392180 4.984946 5.977932 5.240685 6 7 8 9 10 6 C 0.000000 7 H 1.093763 0.000000 8 C 1.400150 2.227139 0.000000 9 H 2.223867 2.688611 1.091581 0.000000 10 C 2.933893 3.731982 2.184192 2.446833 0.000000 11 H 3.665116 4.512148 2.573360 2.605803 1.102758 12 C 2.156914 2.419906 2.885681 3.506540 2.710709 13 H 2.554694 2.436878 3.633929 4.263353 3.803869 14 C 3.184988 4.085203 2.916548 3.591414 1.493879 15 H 3.417841 4.452875 3.043344 3.842192 2.150907 16 H 4.267378 5.103632 3.956135 4.494322 2.112735 17 C 2.824622 3.496927 3.250708 4.065813 2.536594 18 H 2.879994 3.595324 3.507979 4.492052 3.314940 19 H 3.876848 4.415423 4.327452 5.062756 3.277282 20 C 2.622777 2.731431 2.871172 3.055398 2.375264 21 C 2.993923 3.417386 2.535091 2.466679 1.364834 22 H 3.785113 4.059578 3.144020 2.677308 2.153264 23 H 3.260637 2.998060 3.622146 3.597538 3.369277 11 12 13 14 15 11 H 0.000000 12 C 3.797475 0.000000 13 H 4.881058 1.103141 0.000000 14 C 2.199962 2.506978 3.512181 0.000000 15 H 2.451974 3.299361 4.204386 1.123218 0.000000 16 H 2.597746 3.230861 4.199461 1.126939 1.803467 17 C 3.511490 1.493216 2.227545 1.523259 2.189507 18 H 4.168461 2.162233 2.531603 2.189705 2.319230 19 H 4.228573 2.122676 2.606642 2.174056 2.908300 20 C 3.392507 1.373748 2.133908 2.854705 3.812682 21 C 2.165278 2.395627 3.386848 2.467466 3.366360 22 H 2.528038 3.389794 4.285988 3.452002 4.290428 23 H 4.302555 2.155794 2.465809 3.948342 4.911461 16 17 18 19 20 16 H 0.000000 17 C 2.161921 0.000000 18 H 2.909702 1.123265 0.000000 19 H 2.252484 1.126270 1.795773 0.000000 20 C 3.412599 2.479285 3.381725 2.965792 0.000000 21 C 2.931011 2.893773 3.841939 3.475772 1.407559 22 H 3.769590 3.987636 4.940314 4.499797 2.177495 23 H 4.432466 3.457671 4.303660 3.797424 1.099938 21 22 23 21 C 0.000000 22 H 1.099834 0.000000 23 H 2.172211 2.500961 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 1.382150 1.153768 -0.243949 2 8 0 2.048935 0.045581 0.313164 3 6 0 1.452837 -1.121727 -0.206531 4 8 0 1.954878 -2.180878 0.133604 5 8 0 1.806712 2.253233 0.072319 6 6 0 0.288990 0.665364 -1.135288 7 1 0 -0.002471 1.268705 -1.999780 8 6 0 0.310525 -0.733351 -1.075682 9 1 0 -0.094832 -1.412806 -1.827730 10 6 0 -1.225637 -1.367439 0.341651 11 1 0 -0.915442 -2.421956 0.430238 12 6 0 -1.490318 1.295318 -0.091496 13 1 0 -1.475591 2.356618 -0.392068 14 6 0 -0.952092 -0.525810 1.545191 15 1 0 0.063332 -0.772084 1.957359 16 1 0 -1.700170 -0.833339 2.329918 17 6 0 -1.090138 0.972918 1.310505 18 1 0 -0.141320 1.507875 1.584892 19 1 0 -1.886079 1.385879 1.991993 20 6 0 -2.299264 0.427517 -0.784109 21 6 0 -2.161988 -0.955595 -0.561899 22 1 0 -2.686968 -1.672403 -1.210140 23 1 0 -2.935044 0.784255 -1.607750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2125775 0.8911211 0.6832423 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 471.1884786485 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.000636 0.001623 -0.016488 Ang= 1.90 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) = -0.468296114107E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-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 0.000419225 -0.001001030 -0.001128476 2 8 -0.001014670 0.000650762 -0.000569685 3 6 0.001221653 0.001237882 0.002600218 4 8 0.000118821 -0.000142431 0.000145850 5 8 0.000013483 0.000038039 0.000269890 6 6 -0.006628584 -0.003540113 -0.004274888 7 1 0.002786912 -0.000285472 0.001704770 8 6 -0.009846972 0.003058791 -0.004710484 9 1 -0.001852036 0.001346059 -0.001081522 10 6 -0.014210228 0.011583652 0.021295502 11 1 0.000823370 0.000541417 -0.000786879 12 6 -0.004566715 -0.011899181 0.012905452 13 1 -0.003175189 -0.000474492 0.002845290 14 6 -0.002498594 0.001057289 0.001171821 15 1 -0.000846014 -0.001619763 -0.000703029 16 1 -0.000617792 0.000814666 0.000029459 17 6 -0.000630796 0.000239576 -0.004019971 18 1 -0.000133797 0.000732641 -0.000364806 19 1 0.000149603 0.000406291 -0.000471583 20 6 0.016867881 0.010428238 -0.009683915 21 6 0.023585648 -0.012953147 -0.012862920 22 1 0.000075099 -0.000446421 -0.001316454 23 1 -0.000040306 0.000226747 -0.000993642 ------------------------------------------------------------------- Cartesian Forces: Max 0.023585648 RMS 0.006352041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029411850 RMS 0.003272385 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 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 --- -0.05830 -0.00167 0.00270 0.00771 0.00991 Eigenvalues --- 0.01043 0.01305 0.01425 0.01801 0.01913 Eigenvalues --- 0.02222 0.02639 0.02704 0.02940 0.03124 Eigenvalues --- 0.03409 0.03485 0.03568 0.03589 0.03707 Eigenvalues --- 0.03776 0.03916 0.04107 0.04569 0.05928 Eigenvalues --- 0.06386 0.06787 0.06952 0.07221 0.08242 Eigenvalues --- 0.08418 0.09976 0.10160 0.10847 0.10933 Eigenvalues --- 0.12202 0.14495 0.15850 0.16815 0.23463 Eigenvalues --- 0.27648 0.29022 0.29597 0.30494 0.32076 Eigenvalues --- 0.32142 0.32235 0.32651 0.32874 0.33177 Eigenvalues --- 0.35657 0.36537 0.36580 0.36856 0.37111 Eigenvalues --- 0.39654 0.40671 0.44906 0.45967 0.59226 Eigenvalues --- 0.70871 1.18721 1.19424 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D18 D72 1 -0.55438 -0.54900 -0.13928 0.13756 -0.13504 R8 D57 R17 D52 D65 1 0.13280 0.13078 0.12934 -0.12791 0.12452 RFO step: Lambda0=1.828251492D-04 Lambda=-9.23552449D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09034739 RMS(Int)= 0.00463412 Iteration 2 RMS(Cart)= 0.00567253 RMS(Int)= 0.00149543 Iteration 3 RMS(Cart)= 0.00002373 RMS(Int)= 0.00149527 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00149527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66113 0.00149 0.00000 0.00069 0.00050 2.66163 R2 2.30601 0.00005 0.00000 0.00162 0.00162 2.30763 R3 2.82071 -0.00002 0.00000 -0.00613 -0.00612 2.81459 R4 2.66446 0.00016 0.00000 -0.00058 -0.00070 2.66376 R5 2.30635 -0.00016 0.00000 0.00101 0.00101 2.30736 R6 2.81000 0.00011 0.00000 -0.00413 -0.00404 2.80596 R7 2.06691 -0.00010 0.00000 -0.00440 -0.00440 2.06252 R8 2.64590 0.00591 0.00000 0.04702 0.04794 2.69384 R9 4.07598 0.00728 0.00000 0.00077 0.00239 4.07837 R10 2.06279 0.00052 0.00000 -0.00178 -0.00178 2.06101 R11 4.12753 0.00876 0.00000 0.00583 0.00452 4.13204 R12 2.08391 0.00041 0.00000 -0.00104 -0.00104 2.08287 R13 2.82302 -0.00004 0.00000 -0.03299 -0.03291 2.79011 R14 2.57916 0.02941 0.00000 0.11774 0.11719 2.69635 R15 2.08463 0.00020 0.00000 -0.00495 -0.00495 2.07968 R16 2.82177 -0.00155 0.00000 -0.00463 -0.00369 2.81808 R17 2.59601 0.02125 0.00000 0.09516 0.09399 2.69000 R18 2.12257 0.00010 0.00000 0.00466 0.00466 2.12723 R19 2.12961 -0.00009 0.00000 -0.00128 -0.00128 2.12833 R20 2.87854 0.00039 0.00000 0.00133 0.00253 2.88107 R21 2.12266 -0.00023 0.00000 0.00140 0.00140 2.12406 R22 2.12834 -0.00039 0.00000 0.00068 0.00068 2.12903 R23 2.65990 -0.00256 0.00000 -0.03588 -0.03772 2.62218 R24 2.07858 0.00050 0.00000 -0.00252 -0.00252 2.07606 R25 2.07839 0.00059 0.00000 -0.00150 -0.00150 2.07688 A1 2.02835 -0.00049 0.00000 -0.00650 -0.00663 2.02172 A2 1.90236 0.00071 0.00000 0.00992 0.01002 1.91237 A3 2.35234 -0.00021 0.00000 -0.00312 -0.00325 2.34909 A4 1.88127 0.00092 0.00000 0.00296 0.00305 1.88432 A5 2.02844 0.00016 0.00000 -0.00483 -0.00504 2.02340 A6 1.90073 -0.00041 0.00000 0.00227 0.00243 1.90317 A7 2.35401 0.00025 0.00000 0.00258 0.00233 2.35634 A8 2.07904 0.00048 0.00000 0.02283 0.02176 2.10079 A9 1.86522 -0.00174 0.00000 -0.01297 -0.01303 1.85219 A10 1.79221 0.00030 0.00000 -0.04306 -0.04247 1.74973 A11 2.20037 0.00140 0.00000 -0.00129 -0.00015 2.20022 A12 1.57235 -0.00155 0.00000 -0.02095 -0.01980 1.55255 A13 1.85860 0.00126 0.00000 0.04835 0.04686 1.90547 A14 1.87299 0.00060 0.00000 -0.00099 -0.00146 1.87153 A15 2.12397 -0.00062 0.00000 -0.01838 -0.01916 2.10482 A16 1.65607 -0.00083 0.00000 0.04341 0.04542 1.70149 A17 2.19786 0.00033 0.00000 0.01900 0.02063 2.21849 A18 1.88264 -0.00129 0.00000 -0.04500 -0.04847 1.83417 A19 1.57599 0.00113 0.00000 0.00240 0.00385 1.57984 A20 1.70308 -0.00054 0.00000 -0.02383 -0.01920 1.68388 A21 1.80334 -0.00374 0.00000 -0.07279 -0.07770 1.72564 A22 1.53611 0.00369 0.00000 0.09807 0.10048 1.63659 A23 2.00701 0.00079 0.00000 0.03737 0.03768 2.04469 A24 2.13497 -0.00060 0.00000 -0.06173 -0.06286 2.07210 A25 2.08171 -0.00007 0.00000 0.02000 0.02119 2.10291 A26 1.70936 0.00042 0.00000 -0.01622 -0.01635 1.69300 A27 1.74186 -0.00513 0.00000 0.00309 0.00132 1.74318 A28 1.62812 0.00427 0.00000 0.03994 0.04099 1.66911 A29 2.04876 -0.00081 0.00000 -0.02200 -0.02033 2.02842 A30 2.06944 0.00018 0.00000 0.04831 0.04744 2.11688 A31 2.08840 0.00084 0.00000 -0.03674 -0.03769 2.05072 A32 1.91521 0.00026 0.00000 0.01540 0.01712 1.93233 A33 1.86054 0.00000 0.00000 0.01466 0.01623 1.87677 A34 1.99719 0.00013 0.00000 -0.01950 -0.02561 1.97159 A35 1.85955 0.00021 0.00000 -0.00583 -0.00678 1.85277 A36 1.93284 -0.00063 0.00000 -0.02177 -0.02116 1.91168 A37 1.89190 0.00007 0.00000 0.01945 0.02270 1.91460 A38 1.96208 0.00411 0.00000 0.03091 0.02488 1.98696 A39 1.93147 -0.00097 0.00000 -0.00978 -0.00793 1.92354 A40 1.87503 -0.00142 0.00000 -0.01133 -0.00935 1.86568 A41 1.93307 -0.00194 0.00000 -0.01356 -0.01239 1.92068 A42 1.90877 -0.00093 0.00000 -0.00866 -0.00614 1.90264 A43 1.84889 0.00096 0.00000 0.01122 0.01020 1.85909 A44 2.07568 -0.00226 0.00000 -0.02714 -0.02852 2.04716 A45 2.10950 0.00153 0.00000 -0.00368 -0.00328 2.10622 A46 2.08665 0.00067 0.00000 0.02840 0.02925 2.11590 A47 2.05775 -0.00244 0.00000 0.00449 0.00384 2.06159 A48 2.11882 0.00198 0.00000 -0.01864 -0.01813 2.10069 A49 2.09534 0.00035 0.00000 0.01322 0.01342 2.10876 D1 -3.10226 -0.00057 0.00000 -0.01333 -0.01395 -3.11621 D2 0.02434 -0.00023 0.00000 0.00371 0.00332 0.02767 D3 -2.61605 -0.00116 0.00000 -0.02810 -0.02864 -2.64468 D4 0.01650 -0.00054 0.00000 -0.01553 -0.01541 0.00110 D5 1.96878 0.00035 0.00000 0.01530 0.01434 1.98312 D6 0.50660 -0.00073 0.00000 -0.00657 -0.00681 0.49979 D7 3.13915 -0.00011 0.00000 0.00601 0.00642 -3.13761 D8 -1.19176 0.00078 0.00000 0.03683 0.03617 -1.15559 D9 3.08799 0.00049 0.00000 -0.01424 -0.01298 3.07501 D10 -0.05436 0.00084 0.00000 0.00839 0.00922 -0.04514 D11 0.06521 -0.00120 0.00000 -0.01849 -0.01921 0.04600 D12 2.79114 -0.00039 0.00000 -0.01372 -0.01317 2.77797 D13 -1.86231 0.00036 0.00000 0.01394 0.01633 -1.84598 D14 -3.07734 -0.00075 0.00000 0.01015 0.00902 -3.06831 D15 -0.35140 0.00006 0.00000 0.01492 0.01506 -0.33634 D16 1.27833 0.00080 0.00000 0.04258 0.04456 1.32290 D17 -0.04833 0.00102 0.00000 0.02016 0.02048 -0.02785 D18 -2.75174 0.00045 0.00000 0.02686 0.02665 -2.72509 D19 1.71794 -0.00017 0.00000 0.05112 0.05190 1.76984 D20 2.53852 0.00125 0.00000 0.04258 0.04261 2.58113 D21 -0.16490 0.00068 0.00000 0.04928 0.04878 -0.11612 D22 -1.97840 0.00006 0.00000 0.07354 0.07403 -1.90437 D23 -1.95446 0.00087 0.00000 0.05356 0.05461 -1.89985 D24 1.62531 0.00031 0.00000 0.06026 0.06078 1.68609 D25 -0.18819 -0.00031 0.00000 0.08452 0.08602 -0.10217 D26 1.37055 -0.00162 0.00000 -0.11046 -0.10983 1.26071 D27 -0.71853 0.00044 0.00000 -0.08370 -0.08450 -0.80303 D28 -2.82785 -0.00055 0.00000 -0.05583 -0.05588 -2.88373 D29 -0.72289 -0.00176 0.00000 -0.12293 -0.12298 -0.84587 D30 -2.81197 0.00031 0.00000 -0.09617 -0.09764 -2.90961 D31 1.36190 -0.00069 0.00000 -0.06830 -0.06903 1.29287 D32 -2.95546 -0.00296 0.00000 -0.12491 -0.12615 -3.08161 D33 1.23865 -0.00090 0.00000 -0.09815 -0.10081 1.13783 D34 -0.87067 -0.00189 0.00000 -0.07029 -0.07220 -0.94287 D35 -1.01151 -0.00020 0.00000 -0.14838 -0.14890 -1.16041 D36 1.04806 -0.00057 0.00000 -0.13683 -0.13408 0.91398 D37 3.13621 -0.00007 0.00000 -0.09831 -0.09884 3.03737 D38 -2.93070 -0.00026 0.00000 -0.15418 -0.15262 -3.08332 D39 -0.87114 -0.00064 0.00000 -0.14263 -0.13779 -1.00893 D40 1.21702 -0.00013 0.00000 -0.10412 -0.10256 1.11446 D41 1.11525 -0.00075 0.00000 -0.16404 -0.16434 0.95091 D42 -3.10837 -0.00113 0.00000 -0.15249 -0.14951 3.02530 D43 -1.02022 -0.00062 0.00000 -0.11397 -0.11428 -1.13450 D44 -1.10442 0.00264 0.00000 0.21972 0.21911 -0.88531 D45 -3.11155 0.00227 0.00000 0.21108 0.20937 -2.90218 D46 1.08050 0.00210 0.00000 0.18831 0.18546 1.26596 D47 0.72935 0.00026 0.00000 0.16606 0.16608 0.89544 D48 -1.27778 -0.00012 0.00000 0.15742 0.15634 -1.12144 D49 2.91428 -0.00028 0.00000 0.13464 0.13243 3.04671 D50 -2.76724 0.00048 0.00000 0.14055 0.14120 -2.62604 D51 1.50881 0.00011 0.00000 0.13191 0.13146 1.64027 D52 -0.58232 -0.00005 0.00000 0.10913 0.10755 -0.47477 D53 -1.22076 0.00156 0.00000 0.02861 0.02919 -1.19157 D54 1.76010 0.00081 0.00000 0.02329 0.02448 1.78458 D55 -2.92619 -0.00011 0.00000 -0.00220 -0.00199 -2.92818 D56 0.05467 -0.00085 0.00000 -0.00752 -0.00671 0.04796 D57 0.59744 -0.00065 0.00000 0.00276 0.00170 0.59915 D58 -2.70488 -0.00140 0.00000 -0.00256 -0.00301 -2.70789 D59 -1.17348 -0.00125 0.00000 0.12434 0.12591 -1.04756 D60 0.99816 -0.00149 0.00000 0.12203 0.12197 1.12013 D61 3.00896 -0.00165 0.00000 0.12386 0.12474 3.13371 D62 -2.99421 0.00148 0.00000 0.14834 0.15026 -2.84394 D63 -0.82256 0.00124 0.00000 0.14602 0.14632 -0.67625 D64 1.18824 0.00108 0.00000 0.14785 0.14909 1.33733 D65 0.56334 0.00092 0.00000 0.16349 0.16425 0.72759 D66 2.73498 0.00068 0.00000 0.16118 0.16030 2.89529 D67 -1.53740 0.00051 0.00000 0.16301 0.16308 -1.37432 D68 1.19738 -0.00197 0.00000 -0.02679 -0.02781 1.16957 D69 -1.78216 -0.00168 0.00000 -0.01229 -0.01364 -1.79580 D70 2.95809 0.00096 0.00000 -0.01498 -0.01302 2.94507 D71 -0.02146 0.00126 0.00000 -0.00048 0.00116 -0.02030 D72 -0.60434 0.00130 0.00000 -0.04721 -0.04507 -0.64941 D73 2.69930 0.00160 0.00000 -0.03271 -0.03089 2.66840 D74 0.01061 0.00020 0.00000 -0.17629 -0.17671 -0.16610 D75 -2.16015 -0.00010 0.00000 -0.17609 -0.17519 -2.33534 D76 2.09176 0.00041 0.00000 -0.17671 -0.17683 1.91493 D77 2.18622 0.00014 0.00000 -0.18842 -0.18965 1.99657 D78 0.01546 -0.00016 0.00000 -0.18822 -0.18813 -0.17267 D79 -2.01582 0.00034 0.00000 -0.18883 -0.18977 -2.20559 D80 -2.06290 0.00008 0.00000 -0.19621 -0.19666 -2.25956 D81 2.04952 -0.00023 0.00000 -0.19601 -0.19514 1.85439 D82 0.01824 0.00028 0.00000 -0.19662 -0.19678 -0.17853 D83 0.00302 -0.00026 0.00000 -0.01882 -0.01744 -0.01442 D84 -2.98009 0.00031 0.00000 -0.01053 -0.00968 -2.98976 D85 2.98472 -0.00047 0.00000 -0.03607 -0.03481 2.94992 D86 0.00162 0.00011 0.00000 -0.02778 -0.02705 -0.02543 Item Value Threshold Converged? Maximum Force 0.029412 0.000450 NO RMS Force 0.003272 0.000300 NO Maximum Displacement 0.407401 0.001800 NO RMS Displacement 0.092238 0.001200 NO Predicted change in Energy=-9.083731D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571721 -1.044952 -0.703261 2 8 0 -2.235522 0.131991 -0.305799 3 6 0 -1.541158 1.229164 -0.854482 4 8 0 -2.037780 2.327309 -0.658819 5 8 0 -2.073743 -2.092309 -0.326152 6 6 0 -0.373559 -0.692234 -1.514658 7 1 0 -0.001115 -1.379576 -2.276289 8 6 0 -0.347607 0.731354 -1.584145 9 1 0 0.131207 1.344234 -2.348743 10 6 0 1.157227 1.345354 -0.121402 11 1 0 1.015517 2.431340 -0.245543 12 6 0 1.195790 -1.366279 -0.195362 13 1 0 1.037872 -2.445816 -0.339606 14 6 0 0.571824 0.722736 1.082591 15 1 0 -0.513191 1.003293 1.188394 16 1 0 1.096875 1.157879 1.978940 17 6 0 0.709091 -0.795629 1.093573 18 1 0 -0.268469 -1.268788 1.383204 19 1 0 1.454788 -1.091036 1.884756 20 6 0 2.246343 -0.676930 -0.864276 21 6 0 2.228822 0.709745 -0.816806 22 1 0 2.924481 1.302929 -1.426787 23 1 0 2.936853 -1.215507 -1.527647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408475 0.000000 3 C 2.279343 1.409603 0.000000 4 O 3.404604 2.232296 1.221000 0.000000 5 O 1.221145 2.230268 3.405137 4.432266 0.000000 6 C 1.489419 2.368035 2.343265 3.552426 2.502675 7 H 2.247931 3.340694 3.346459 4.528268 2.933736 8 C 2.330165 2.357461 1.484852 2.501996 3.540503 9 H 3.363894 3.353290 2.245632 2.920066 4.556589 10 C 3.674137 3.607907 2.798605 3.385429 4.722141 11 H 4.357512 3.982448 2.890090 3.082896 5.478451 12 C 2.832019 3.745785 3.829053 4.930858 3.351727 13 H 2.984065 4.166694 4.519067 5.687201 3.131661 14 C 3.302844 3.187130 2.910913 3.523805 4.111941 15 H 2.982306 2.440943 2.298059 2.736711 3.783110 16 H 4.378135 4.168614 3.872025 4.260446 5.092149 17 C 2.914255 3.389612 3.599767 4.513194 3.382479 18 H 2.470204 2.946898 3.587023 4.498025 2.618988 19 H 3.982426 4.462367 4.675730 5.509346 4.282662 20 C 3.839138 4.588394 4.240101 5.236543 4.577775 21 C 4.187599 4.530484 3.805780 4.565672 5.157937 22 H 5.123658 5.408635 4.502767 5.124760 6.141766 23 H 4.586496 5.482893 5.146081 6.168742 5.226705 6 7 8 9 10 6 C 0.000000 7 H 1.091437 0.000000 8 C 1.425519 2.248365 0.000000 9 H 2.257806 2.727984 1.090640 0.000000 10 C 2.904520 3.662040 2.186582 2.452299 0.000000 11 H 3.646492 4.436276 2.557326 2.527302 1.102207 12 C 2.158179 2.400628 2.951416 3.621777 2.712915 13 H 2.539279 2.442765 3.682776 4.384421 3.799319 14 C 3.105092 4.003754 2.820799 3.514891 1.476465 15 H 3.193869 4.236073 2.790759 3.611485 2.150086 16 H 4.217857 5.074567 3.868336 4.438027 2.109555 17 C 2.825897 3.493044 3.258598 4.094204 2.502158 18 H 2.956529 3.670918 3.579383 4.573298 3.336193 19 H 3.880453 4.417828 4.313121 5.060131 3.170049 20 C 2.699466 2.745644 3.038100 3.280632 2.414056 21 C 3.037257 3.386439 2.688357 2.673835 1.426849 22 H 3.855576 4.059138 3.325361 2.941783 2.197502 23 H 3.351539 3.036287 3.818525 3.885630 3.420906 11 12 13 14 15 11 H 0.000000 12 C 3.802227 0.000000 13 H 4.878114 1.100520 0.000000 14 C 2.209102 2.527149 3.504222 0.000000 15 H 2.536226 3.232687 4.078840 1.125684 0.000000 16 H 2.564497 3.332978 4.285528 1.126263 1.800326 17 C 3.507201 1.491265 2.210253 1.524597 2.176944 18 H 4.241743 2.155326 2.461707 2.182345 2.293511 19 H 4.139839 2.114174 2.637620 2.170913 2.957039 20 C 3.399868 1.423485 2.205592 2.924615 3.827745 21 C 2.182278 2.400672 3.406413 2.520619 3.409638 22 H 2.512527 3.410199 4.335245 3.488352 4.329728 23 H 4.316806 2.197503 2.555627 4.020384 4.919630 16 17 18 19 20 16 H 0.000000 17 C 2.179551 0.000000 18 H 2.847416 1.124006 0.000000 19 H 2.279165 1.126632 1.803543 0.000000 20 C 3.573748 2.492068 3.424287 2.890540 0.000000 21 C 3.049315 2.867975 3.871834 3.337721 1.387598 22 H 3.867837 3.957792 4.970383 4.342510 2.167056 23 H 4.616777 3.465547 4.330125 3.722433 1.098604 21 22 23 21 C 0.000000 22 H 1.099039 0.000000 23 H 2.170990 2.520485 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 1.315060 1.202167 -0.265917 2 8 0 2.053481 0.136289 0.284029 3 6 0 1.522906 -1.067271 -0.222839 4 8 0 2.105972 -2.088305 0.106350 5 8 0 1.675328 2.322739 0.059228 6 6 0 0.235251 0.663058 -1.138696 7 1 0 -0.133393 1.246235 -1.984415 8 6 0 0.356345 -0.756377 -1.087283 9 1 0 0.010944 -1.473700 -1.832697 10 6 0 -1.205659 -1.411247 0.295623 11 1 0 -0.946836 -2.482478 0.277346 12 6 0 -1.505011 1.267227 -0.014329 13 1 0 -1.442166 2.343022 -0.237626 14 6 0 -0.795011 -0.639047 1.485171 15 1 0 0.298513 -0.794241 1.702620 16 1 0 -1.352829 -1.056723 2.369961 17 6 0 -1.081974 0.852564 1.354233 18 1 0 -0.185868 1.447428 1.680610 19 1 0 -1.921170 1.127678 2.053778 20 6 0 -2.418074 0.421010 -0.704650 21 6 0 -2.268036 -0.948196 -0.536745 22 1 0 -2.844163 -1.656983 -1.147961 23 1 0 -3.096067 0.830651 -1.465866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2277600 0.8769550 0.6726696 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 470.4478305661 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999660 -0.012222 -0.013351 -0.018793 Ang= -2.99 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) = -0.472133477767E-01 A.U. after 15 cycles NFock= 14 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 -0.000147986 -0.001782086 -0.000851884 2 8 -0.000665693 -0.000430143 -0.000756297 3 6 -0.001974929 -0.000861056 -0.004093508 4 8 0.001130935 0.000143928 0.000881146 5 8 0.000014810 -0.000279135 -0.000084765 6 6 0.004549666 0.008335419 0.005436643 7 1 -0.000187106 0.000619483 -0.001372810 8 6 0.010207291 -0.006864933 0.009766984 9 1 -0.000775695 -0.001625704 -0.001869183 10 6 0.016081193 -0.007877898 -0.027446660 11 1 -0.000056250 -0.000169536 0.001327367 12 6 0.008132614 0.016190941 -0.011170308 13 1 0.001641589 0.000375212 -0.000589231 14 6 0.000416667 -0.005082821 0.004935000 15 1 0.001436226 0.000733787 0.001960894 16 1 -0.000016049 -0.001327126 0.000719772 17 6 0.000452907 -0.001249498 0.001306687 18 1 -0.000034979 0.000568468 -0.000310426 19 1 -0.000432927 0.000082088 0.000382622 20 6 -0.019418176 -0.008114069 0.007650670 21 6 -0.019589118 0.008259488 0.012233941 22 1 -0.000690244 0.000528282 0.000944412 23 1 -0.000074748 -0.000173091 0.000998935 ------------------------------------------------------------------- Cartesian Forces: Max 0.027446660 RMS 0.006708483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026947913 RMS 0.003262526 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 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 --- -0.05947 -0.00438 0.00355 0.00541 0.00945 Eigenvalues --- 0.01041 0.01309 0.01446 0.01787 0.01907 Eigenvalues --- 0.02276 0.02625 0.02803 0.02954 0.03145 Eigenvalues --- 0.03450 0.03487 0.03556 0.03606 0.03725 Eigenvalues --- 0.03776 0.03951 0.04154 0.04540 0.05932 Eigenvalues --- 0.06428 0.06836 0.06954 0.07222 0.08301 Eigenvalues --- 0.08475 0.10028 0.10131 0.10938 0.11044 Eigenvalues --- 0.12203 0.14495 0.15887 0.16814 0.23649 Eigenvalues --- 0.28069 0.29025 0.30365 0.30512 0.32098 Eigenvalues --- 0.32142 0.32234 0.32670 0.32976 0.33968 Eigenvalues --- 0.35673 0.36532 0.36694 0.36861 0.37243 Eigenvalues --- 0.39754 0.40676 0.44993 0.46859 0.59312 Eigenvalues --- 0.71512 1.18721 1.19425 Eigenvectors required to have negative eigenvalues: R9 R11 D20 D72 D65 1 0.55683 0.54570 0.14046 0.13937 -0.13430 D57 R8 D18 R17 D52 1 -0.12952 -0.12904 -0.12697 -0.12454 0.12218 RFO step: Lambda0=1.239311955D-04 Lambda=-5.39831116D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07011626 RMS(Int)= 0.00267353 Iteration 2 RMS(Cart)= 0.00326386 RMS(Int)= 0.00067985 Iteration 3 RMS(Cart)= 0.00000799 RMS(Int)= 0.00067980 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66163 -0.00070 0.00000 0.00393 0.00336 2.66499 R2 2.30763 0.00021 0.00000 -0.00098 -0.00098 2.30665 R3 2.81459 -0.00028 0.00000 -0.00443 -0.00473 2.80986 R4 2.66376 0.00031 0.00000 -0.00093 -0.00098 2.66279 R5 2.30736 -0.00019 0.00000 -0.00060 -0.00060 2.30676 R6 2.80596 -0.00049 0.00000 0.00459 0.00512 2.81108 R7 2.06252 0.00050 0.00000 0.00081 0.00081 2.06332 R8 2.69384 -0.00916 0.00000 -0.01644 -0.01622 2.67762 R9 4.07837 -0.00739 0.00000 0.03524 0.03511 4.11348 R10 2.06101 0.00006 0.00000 0.00322 0.00322 2.06423 R11 4.13204 -0.00674 0.00000 -0.05472 -0.05469 4.07735 R12 2.08287 -0.00031 0.00000 -0.00066 -0.00066 2.08221 R13 2.79011 0.00737 0.00000 0.00876 0.00876 2.79887 R14 2.69635 -0.02695 0.00000 -0.03905 -0.03834 2.65802 R15 2.07968 -0.00053 0.00000 0.00173 0.00173 2.08141 R16 2.81808 -0.00123 0.00000 0.00130 0.00084 2.81892 R17 2.69000 -0.02231 0.00000 -0.03392 -0.03395 2.65605 R18 2.12723 -0.00102 0.00000 -0.00181 -0.00181 2.12542 R19 2.12833 0.00005 0.00000 0.00057 0.00057 2.12890 R20 2.88107 -0.00370 0.00000 -0.00474 -0.00530 2.87577 R21 2.12406 -0.00029 0.00000 -0.00159 -0.00159 2.12247 R22 2.12903 -0.00004 0.00000 0.00010 0.00010 2.12913 R23 2.62218 -0.00133 0.00000 0.01295 0.01369 2.63587 R24 2.07606 -0.00057 0.00000 0.00120 0.00120 2.07726 R25 2.07688 -0.00068 0.00000 0.00061 0.00061 2.07749 A1 2.02172 0.00080 0.00000 0.00223 0.00256 2.02428 A2 1.91237 -0.00116 0.00000 -0.00727 -0.00794 1.90444 A3 2.34909 0.00036 0.00000 0.00503 0.00536 2.35445 A4 1.88432 -0.00159 0.00000 0.00208 0.00141 1.88573 A5 2.02340 0.00033 0.00000 0.00336 0.00265 2.02605 A6 1.90317 0.00030 0.00000 -0.00041 -0.00025 1.90292 A7 2.35634 -0.00063 0.00000 -0.00177 -0.00247 2.35387 A8 2.10079 -0.00108 0.00000 0.00370 0.00356 2.10435 A9 1.85219 0.00250 0.00000 0.01117 0.01217 1.86436 A10 1.74973 0.00004 0.00000 0.01861 0.01869 1.76842 A11 2.20022 -0.00161 0.00000 -0.00406 -0.00497 2.19525 A12 1.55255 0.00076 0.00000 -0.00703 -0.00663 1.54592 A13 1.90547 -0.00073 0.00000 -0.02970 -0.03089 1.87458 A14 1.87153 -0.00008 0.00000 -0.00274 -0.00448 1.86704 A15 2.10482 0.00015 0.00000 -0.00204 -0.00470 2.10012 A16 1.70149 0.00213 0.00000 0.04551 0.04571 1.74720 A17 2.21849 -0.00082 0.00000 -0.04020 -0.04174 2.17675 A18 1.83417 0.00069 0.00000 0.04564 0.04460 1.87877 A19 1.57984 -0.00084 0.00000 0.01353 0.01492 1.59476 A20 1.68388 0.00076 0.00000 0.01903 0.01968 1.70356 A21 1.72564 0.00321 0.00000 0.01483 0.01444 1.74009 A22 1.63659 -0.00320 0.00000 -0.02325 -0.02331 1.61328 A23 2.04469 -0.00046 0.00000 -0.02807 -0.02805 2.01665 A24 2.07210 0.00094 0.00000 0.03453 0.03484 2.10695 A25 2.10291 -0.00074 0.00000 -0.00969 -0.00999 2.09292 A26 1.69300 -0.00041 0.00000 0.01148 0.01148 1.70448 A27 1.74318 0.00543 0.00000 -0.00784 -0.00741 1.73577 A28 1.66911 -0.00422 0.00000 -0.05670 -0.05655 1.61255 A29 2.02842 -0.00074 0.00000 0.00180 0.00186 2.03028 A30 2.11688 -0.00031 0.00000 -0.00892 -0.00890 2.10798 A31 2.05072 0.00080 0.00000 0.03063 0.02888 2.07959 A32 1.93233 0.00077 0.00000 -0.00955 -0.00901 1.92332 A33 1.87677 0.00159 0.00000 -0.00292 -0.00217 1.87461 A34 1.97159 -0.00186 0.00000 0.01526 0.01304 1.98463 A35 1.85277 -0.00085 0.00000 0.00096 0.00061 1.85338 A36 1.91168 0.00058 0.00000 0.00734 0.00773 1.91941 A37 1.91460 -0.00018 0.00000 -0.01236 -0.01136 1.90324 A38 1.98696 -0.00296 0.00000 0.00433 0.00152 1.98848 A39 1.92354 0.00131 0.00000 -0.00188 -0.00089 1.92266 A40 1.86568 0.00091 0.00000 0.00133 0.00207 1.86774 A41 1.92068 0.00093 0.00000 -0.00003 0.00042 1.92110 A42 1.90264 0.00036 0.00000 -0.00261 -0.00140 1.90124 A43 1.85909 -0.00043 0.00000 -0.00151 -0.00193 1.85715 A44 2.04716 0.00274 0.00000 0.01702 0.01583 2.06299 A45 2.10622 -0.00169 0.00000 -0.00209 -0.00154 2.10468 A46 2.11590 -0.00095 0.00000 -0.01436 -0.01368 2.10222 A47 2.06159 0.00165 0.00000 0.00123 0.00076 2.06235 A48 2.10069 -0.00191 0.00000 0.00572 0.00589 2.10658 A49 2.10876 0.00027 0.00000 -0.00971 -0.00951 2.09925 D1 -3.11621 0.00043 0.00000 -0.05324 -0.05353 3.11345 D2 0.02767 -0.00007 0.00000 -0.05040 -0.05040 -0.02274 D3 -2.64468 0.00116 0.00000 0.00315 0.00280 -2.64188 D4 0.00110 0.00045 0.00000 0.02080 0.02070 0.02180 D5 1.98312 0.00048 0.00000 -0.00063 -0.00155 1.98157 D6 0.49979 0.00053 0.00000 0.00674 0.00677 0.50656 D7 -3.13761 -0.00017 0.00000 0.02439 0.02467 -3.11294 D8 -1.15559 -0.00014 0.00000 0.00296 0.00242 -1.15317 D9 3.07501 -0.00011 0.00000 0.10555 0.10571 -3.10247 D10 -0.04514 -0.00033 0.00000 0.06008 0.06028 0.01514 D11 0.04600 0.00065 0.00000 -0.04728 -0.04745 -0.00145 D12 2.77797 -0.00120 0.00000 -0.15560 -0.15654 2.62143 D13 -1.84598 -0.00086 0.00000 -0.11252 -0.11211 -1.95809 D14 -3.06831 0.00035 0.00000 -0.10523 -0.10512 3.10975 D15 -0.33634 -0.00150 0.00000 -0.21355 -0.21421 -0.55055 D16 1.32290 -0.00116 0.00000 -0.17047 -0.16978 1.15311 D17 -0.02785 -0.00065 0.00000 0.01568 0.01580 -0.01205 D18 -2.72509 0.00104 0.00000 0.12056 0.11902 -2.60608 D19 1.76984 0.00194 0.00000 0.08231 0.08276 1.85259 D20 2.58113 -0.00110 0.00000 0.03794 0.03849 2.61962 D21 -0.11612 0.00059 0.00000 0.14281 0.14170 0.02559 D22 -1.90437 0.00148 0.00000 0.10456 0.10545 -1.79892 D23 -1.89985 -0.00153 0.00000 0.00168 0.00210 -1.89775 D24 1.68609 0.00016 0.00000 0.10656 0.10531 1.79140 D25 -0.10217 0.00105 0.00000 0.06831 0.06906 -0.03311 D26 1.26071 -0.00053 0.00000 -0.05940 -0.05932 1.20140 D27 -0.80303 -0.00092 0.00000 -0.06247 -0.06250 -0.86553 D28 -2.88373 -0.00181 0.00000 -0.07813 -0.07760 -2.96133 D29 -0.84587 0.00042 0.00000 -0.06337 -0.06322 -0.90909 D30 -2.90961 0.00003 0.00000 -0.06644 -0.06641 -2.97602 D31 1.29287 -0.00086 0.00000 -0.08211 -0.08150 1.21136 D32 -3.08161 0.00203 0.00000 -0.04854 -0.04816 -3.12978 D33 1.13783 0.00164 0.00000 -0.05162 -0.05135 1.08648 D34 -0.94287 0.00074 0.00000 -0.06728 -0.06645 -1.00932 D35 -1.16041 0.00051 0.00000 0.00767 0.00818 -1.15223 D36 0.91398 0.00091 0.00000 -0.01360 -0.01270 0.90128 D37 3.03737 -0.00001 0.00000 -0.02619 -0.02583 3.01154 D38 -3.08332 -0.00028 0.00000 -0.01561 -0.01643 -3.09975 D39 -1.00893 0.00012 0.00000 -0.03687 -0.03731 -1.04624 D40 1.11446 -0.00081 0.00000 -0.04946 -0.05044 1.06402 D41 0.95091 0.00072 0.00000 0.01181 0.01138 0.96229 D42 3.02530 0.00112 0.00000 -0.00946 -0.00950 3.01580 D43 -1.13450 0.00020 0.00000 -0.02204 -0.02263 -1.15712 D44 -0.88531 -0.00211 0.00000 -0.09943 -0.09948 -0.98479 D45 -2.90218 -0.00242 0.00000 -0.09384 -0.09425 -2.99644 D46 1.26596 -0.00212 0.00000 -0.08589 -0.08664 1.17932 D47 0.89544 0.00043 0.00000 -0.07673 -0.07680 0.81863 D48 -1.12144 0.00012 0.00000 -0.07113 -0.07158 -1.19302 D49 3.04671 0.00042 0.00000 -0.06319 -0.06397 2.98274 D50 -2.62604 -0.00011 0.00000 -0.07853 -0.07814 -2.70418 D51 1.64027 -0.00042 0.00000 -0.07293 -0.07292 1.56735 D52 -0.47477 -0.00012 0.00000 -0.06499 -0.06531 -0.54008 D53 -1.19157 -0.00084 0.00000 -0.00042 -0.00059 -1.19215 D54 1.78458 -0.00072 0.00000 -0.02002 -0.01989 1.76469 D55 -2.92818 -0.00004 0.00000 -0.01462 -0.01511 -2.94330 D56 0.04796 0.00008 0.00000 -0.03422 -0.03442 0.01354 D57 0.59915 0.00081 0.00000 0.00074 0.00030 0.59945 D58 -2.70789 0.00093 0.00000 -0.01886 -0.01900 -2.72690 D59 -1.04756 0.00068 0.00000 -0.07361 -0.07253 -1.12009 D60 1.12013 0.00074 0.00000 -0.07191 -0.07154 1.04859 D61 3.13371 0.00141 0.00000 -0.07391 -0.07314 3.06057 D62 -2.84394 -0.00159 0.00000 -0.08309 -0.08224 -2.92619 D63 -0.67625 -0.00154 0.00000 -0.08138 -0.08126 -0.75750 D64 1.33733 -0.00087 0.00000 -0.08339 -0.08286 1.25447 D65 0.72759 -0.00092 0.00000 -0.13526 -0.13509 0.59250 D66 2.89529 -0.00087 0.00000 -0.13355 -0.13411 2.76118 D67 -1.37432 -0.00020 0.00000 -0.13556 -0.13571 -1.51003 D68 1.16957 0.00243 0.00000 0.03311 0.03287 1.20244 D69 -1.79580 0.00192 0.00000 0.03095 0.03036 -1.76544 D70 2.94507 -0.00084 0.00000 0.00842 0.00931 2.95438 D71 -0.02030 -0.00135 0.00000 0.00626 0.00679 -0.01350 D72 -0.64941 -0.00163 0.00000 0.06685 0.06793 -0.58148 D73 2.66840 -0.00214 0.00000 0.06469 0.06542 2.73382 D74 -0.16610 0.00076 0.00000 0.12469 0.12478 -0.04132 D75 -2.33534 0.00050 0.00000 0.12398 0.12450 -2.21084 D76 1.91493 0.00027 0.00000 0.12733 0.12740 2.04233 D77 1.99657 0.00088 0.00000 0.12865 0.12834 2.12491 D78 -0.17267 0.00062 0.00000 0.12795 0.12806 -0.04461 D79 -2.20559 0.00039 0.00000 0.13130 0.13096 -2.07463 D80 -2.25956 0.00009 0.00000 0.12696 0.12696 -2.13260 D81 1.85439 -0.00018 0.00000 0.12625 0.12668 1.98107 D82 -0.17853 -0.00040 0.00000 0.12960 0.12958 -0.04895 D83 -0.01442 -0.00052 0.00000 -0.00789 -0.00767 -0.02208 D84 -2.98976 -0.00043 0.00000 0.01027 0.01003 -2.97973 D85 2.94992 -0.00008 0.00000 -0.00438 -0.00386 2.94605 D86 -0.02543 0.00001 0.00000 0.01378 0.01384 -0.01159 Item Value Threshold Converged? Maximum Force 0.026948 0.000450 NO RMS Force 0.003263 0.000300 NO Maximum Displacement 0.297064 0.001800 NO RMS Displacement 0.070261 0.001200 NO Predicted change in Energy=-4.221483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.582305 -1.099658 -0.796200 2 8 0 -2.292104 0.055945 -0.409440 3 6 0 -1.556407 1.181468 -0.830717 4 8 0 -2.021497 2.269574 -0.531070 5 8 0 -2.080209 -2.166236 -0.473041 6 6 0 -0.351244 -0.693924 -1.524753 7 1 0 0.084188 -1.345364 -2.285142 8 6 0 -0.330083 0.722802 -1.536827 9 1 0 0.110219 1.331699 -2.329663 10 6 0 1.177664 1.366377 -0.134003 11 1 0 1.022845 2.452014 -0.241331 12 6 0 1.198551 -1.356573 -0.147321 13 1 0 1.050879 -2.441047 -0.270892 14 6 0 0.637731 0.763795 1.106569 15 1 0 -0.412968 1.122239 1.287008 16 1 0 1.254074 1.152234 1.965860 17 6 0 0.676692 -0.757472 1.115190 18 1 0 -0.343065 -1.167863 1.345781 19 1 0 1.353732 -1.101108 1.947626 20 6 0 2.203850 -0.681658 -0.861012 21 6 0 2.201761 0.713067 -0.843105 22 1 0 2.872908 1.276937 -1.506585 23 1 0 2.867616 -1.228975 -1.545252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410254 0.000000 3 C 2.281533 1.409086 0.000000 4 O 3.408065 2.233422 1.220685 0.000000 5 O 1.220627 2.233167 3.407260 4.436578 0.000000 6 C 1.486916 2.360755 2.334780 3.543935 2.502623 7 H 2.248226 3.335969 3.345412 4.536348 2.939754 8 C 2.331940 2.359073 1.487561 2.502985 3.541344 9 H 3.335812 3.329559 2.246565 2.942577 4.525547 10 C 3.759955 3.719192 2.827498 3.347843 4.817472 11 H 4.439488 4.093689 2.934996 3.063535 5.568740 12 C 2.867091 3.774730 3.807686 4.864659 3.392921 13 H 3.001488 4.174889 4.498217 5.630021 3.149618 14 C 3.467210 3.373910 2.956648 3.467092 4.297377 15 H 3.262503 2.747011 2.407430 2.684986 4.085527 16 H 4.554672 4.406731 3.964909 4.267607 5.298861 17 C 2.978854 3.435098 3.540166 4.376460 3.479598 18 H 2.475570 2.894350 3.424718 4.260948 2.706017 19 H 4.018569 4.492956 4.625824 5.375649 4.334291 20 C 3.809711 4.578382 4.196629 5.164513 4.550567 21 C 4.196109 4.562313 3.787266 4.511761 5.173259 22 H 5.099193 5.419585 4.481601 5.088433 6.120214 23 H 4.514377 5.437261 5.088495 6.096871 5.148696 6 7 8 9 10 6 C 0.000000 7 H 1.091864 0.000000 8 C 1.416935 2.238058 0.000000 9 H 2.227999 2.677559 1.092342 0.000000 10 C 2.918319 3.629962 2.157639 2.441632 0.000000 11 H 3.664999 4.413424 2.549293 2.539512 1.101859 12 C 2.176760 2.410852 2.931083 3.629585 2.723063 13 H 2.567208 2.488416 3.676899 4.399658 3.811993 14 C 3.166524 4.032203 2.815295 3.522567 1.481099 15 H 3.347873 4.369952 2.853150 3.660316 2.146855 16 H 4.262596 5.067311 3.868175 4.448835 2.112136 17 C 2.833724 3.501276 3.199688 4.068482 2.514397 18 H 2.909407 3.660280 3.447348 4.467904 3.305261 19 H 3.889751 4.425802 4.278235 5.075439 3.233058 20 C 2.639926 2.638488 2.974904 3.254817 2.403341 21 C 2.993678 3.286446 2.625182 2.639528 1.406562 22 H 3.778860 3.906350 3.250713 2.883211 2.183079 23 H 3.263091 2.882439 3.746303 3.843903 3.403442 11 12 13 14 15 11 H 0.000000 12 C 3.813796 0.000000 13 H 4.893230 1.101436 0.000000 14 C 2.194363 2.526405 3.512706 0.000000 15 H 2.483079 3.286153 4.155346 1.124726 0.000000 16 H 2.571884 3.280660 4.237453 1.126563 1.800214 17 C 3.501538 1.491708 2.212614 1.521791 2.179494 18 H 4.181883 2.154424 2.485499 2.179561 2.291922 19 H 4.186370 2.116164 2.609402 2.167463 2.915633 20 C 3.405683 1.405522 2.184728 2.900593 3.836115 21 C 2.185386 2.402906 3.405935 2.499999 3.397295 22 H 2.530693 3.403886 4.320894 3.476766 4.315678 23 H 4.318920 2.180888 2.528566 3.996959 4.930734 16 17 18 19 20 16 H 0.000000 17 C 2.168867 0.000000 18 H 2.884130 1.123164 0.000000 19 H 2.255618 1.126684 1.801609 0.000000 20 C 3.500920 2.498667 3.404866 2.964302 0.000000 21 C 2.996875 2.885003 3.847760 3.434904 1.394841 22 H 3.833281 3.979432 4.945252 4.460332 2.168062 23 H 4.538896 3.478565 4.320912 3.808988 1.099239 21 22 23 21 C 0.000000 22 H 1.099360 0.000000 23 H 2.169770 2.506215 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 1.421903 1.152101 -0.243083 2 8 0 2.113025 0.019315 0.234372 3 6 0 1.450746 -1.129250 -0.242817 4 8 0 1.906160 -2.201635 0.121408 5 8 0 1.859328 2.234687 0.112720 6 6 0 0.283139 0.706914 -1.089217 7 1 0 -0.084857 1.337094 -1.901386 8 6 0 0.295025 -0.709943 -1.080270 9 1 0 -0.046252 -1.340185 -1.904611 10 6 0 -1.336364 -1.369826 0.168140 11 1 0 -1.146947 -2.452835 0.095290 12 6 0 -1.416597 1.351394 0.108209 13 1 0 -1.281090 2.437266 -0.017013 14 6 0 -0.942698 -0.737278 1.448204 15 1 0 0.091125 -1.067924 1.742979 16 1 0 -1.636668 -1.128355 2.244827 17 6 0 -1.016338 0.782593 1.427849 18 1 0 -0.035707 1.220445 1.756705 19 1 0 -1.784211 1.121483 2.179476 20 6 0 -2.326432 0.642739 -0.695222 21 6 0 -2.295055 -0.751152 -0.654397 22 1 0 -2.880384 -1.340107 -1.374893 23 1 0 -2.927087 1.164432 -1.453757 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202636 0.8749308 0.6711660 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 470.0007568243 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999033 -0.026817 0.005806 0.034354 Ang= -5.04 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) = -0.498190756575E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-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 0.000447320 0.000269643 0.000251421 2 8 0.000406361 -0.000246632 0.000868051 3 6 0.001025335 -0.000674864 0.001791701 4 8 -0.000629676 0.000037659 -0.001158450 5 8 -0.000249677 -0.000071222 -0.000368876 6 6 0.002969411 0.001647149 0.003440303 7 1 -0.000597170 -0.000102781 -0.000733931 8 6 0.001675472 -0.002283928 -0.000188551 9 1 0.000637721 0.001138601 0.000424734 10 6 0.004633651 -0.004272776 -0.012612247 11 1 0.001084902 0.000377788 -0.000875910 12 6 0.001362768 0.009733231 -0.005913178 13 1 0.000453620 0.000427995 0.000102702 14 6 -0.000947186 -0.002617335 0.004856156 15 1 0.000040058 -0.000047721 0.000295979 16 1 -0.000083659 -0.000131066 0.000383571 17 6 0.001809534 -0.002478190 -0.000518402 18 1 -0.000523721 -0.000080345 -0.000459834 19 1 -0.000318745 -0.000147666 0.000172956 20 6 -0.006520622 -0.001764475 0.005066021 21 6 -0.007040055 0.001015403 0.003582278 22 1 0.000000632 0.000458856 0.000804479 23 1 0.000363726 -0.000187322 0.000789027 ------------------------------------------------------------------- Cartesian Forces: Max 0.012612247 RMS 0.002831819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009555659 RMS 0.001346803 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 9 10 11 13 15 16 17 22 23 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 --- -0.06976 0.00154 0.00385 0.00728 0.00908 Eigenvalues --- 0.01062 0.01300 0.01450 0.01883 0.01900 Eigenvalues --- 0.02375 0.02643 0.02706 0.02927 0.03139 Eigenvalues --- 0.03473 0.03518 0.03542 0.03616 0.03729 Eigenvalues --- 0.03789 0.03956 0.04178 0.04544 0.06024 Eigenvalues --- 0.06395 0.06769 0.06949 0.07237 0.08349 Eigenvalues --- 0.08517 0.10073 0.10097 0.11013 0.11027 Eigenvalues --- 0.12229 0.14501 0.15909 0.16816 0.23718 Eigenvalues --- 0.28356 0.29033 0.30470 0.30602 0.32103 Eigenvalues --- 0.32142 0.32237 0.32692 0.33012 0.34330 Eigenvalues --- 0.35708 0.36558 0.36780 0.36941 0.37330 Eigenvalues --- 0.39818 0.40688 0.45323 0.47131 0.59364 Eigenvalues --- 0.71790 1.18723 1.19427 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D15 R8 1 0.57483 0.55254 -0.14973 0.13408 -0.13150 D20 D12 D57 D65 D72 1 0.13134 0.13006 -0.12395 -0.12319 0.12125 RFO step: Lambda0=1.274418933D-04 Lambda=-1.23204477D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02246962 RMS(Int)= 0.00031459 Iteration 2 RMS(Cart)= 0.00038751 RMS(Int)= 0.00008834 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00008834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66499 -0.00028 0.00000 -0.00109 -0.00117 2.66382 R2 2.30665 0.00007 0.00000 -0.00021 -0.00021 2.30644 R3 2.80986 -0.00034 0.00000 0.00199 0.00196 2.81183 R4 2.66279 0.00014 0.00000 0.00115 0.00112 2.66391 R5 2.30676 -0.00001 0.00000 -0.00024 -0.00024 2.30652 R6 2.81108 -0.00001 0.00000 0.00126 0.00132 2.81240 R7 2.06332 0.00033 0.00000 0.00121 0.00121 2.06453 R8 2.67762 -0.00339 0.00000 -0.01347 -0.01346 2.66416 R9 4.11348 -0.00395 0.00000 -0.01071 -0.01063 4.10285 R10 2.06423 0.00058 0.00000 0.00066 0.00066 2.06489 R11 4.07735 -0.00390 0.00000 0.02529 0.02518 4.10253 R12 2.08221 0.00031 0.00000 0.00106 0.00106 2.08328 R13 2.79887 0.00540 0.00000 0.01891 0.01894 2.81781 R14 2.65802 -0.00956 0.00000 -0.02369 -0.02375 2.63427 R15 2.08141 -0.00049 0.00000 0.00139 0.00139 2.08280 R16 2.81892 -0.00270 0.00000 -0.00515 -0.00514 2.81378 R17 2.65605 -0.00862 0.00000 -0.01996 -0.01990 2.63615 R18 2.12542 -0.00001 0.00000 -0.00138 -0.00138 2.12404 R19 2.12890 0.00020 0.00000 -0.00095 -0.00095 2.12795 R20 2.87577 -0.00165 0.00000 0.00017 0.00022 2.87599 R21 2.12247 0.00041 0.00000 0.00140 0.00140 2.12387 R22 2.12913 -0.00002 0.00000 -0.00079 -0.00079 2.12833 R23 2.63587 -0.00197 0.00000 0.00462 0.00462 2.64049 R24 2.07726 -0.00018 0.00000 0.00036 0.00036 2.07762 R25 2.07749 -0.00025 0.00000 0.00027 0.00027 2.07776 A1 2.02428 0.00017 0.00000 0.00202 0.00208 2.02636 A2 1.90444 -0.00033 0.00000 -0.00098 -0.00115 1.90329 A3 2.35445 0.00016 0.00000 -0.00098 -0.00092 2.35353 A4 1.88573 -0.00055 0.00000 -0.00211 -0.00233 1.88340 A5 2.02605 0.00005 0.00000 0.00020 0.00011 2.02616 A6 1.90292 -0.00005 0.00000 0.00043 0.00033 1.90325 A7 2.35387 0.00000 0.00000 -0.00001 -0.00010 2.35377 A8 2.10435 -0.00006 0.00000 -0.00283 -0.00272 2.10163 A9 1.86436 0.00090 0.00000 0.00330 0.00320 1.86756 A10 1.76842 -0.00076 0.00000 -0.02506 -0.02495 1.74347 A11 2.19525 -0.00092 0.00000 0.00069 0.00069 2.19594 A12 1.54592 0.00073 0.00000 0.01787 0.01785 1.56376 A13 1.87458 0.00001 0.00000 0.00123 0.00107 1.87565 A14 1.86704 0.00003 0.00000 0.00023 0.00013 1.86717 A15 2.10012 0.00020 0.00000 0.00201 0.00149 2.10161 A16 1.74720 0.00002 0.00000 -0.00736 -0.00734 1.73986 A17 2.17675 0.00001 0.00000 0.01953 0.01928 2.19603 A18 1.87877 -0.00032 0.00000 -0.00345 -0.00360 1.87517 A19 1.59476 -0.00011 0.00000 -0.02718 -0.02690 1.56786 A20 1.70356 -0.00006 0.00000 -0.00052 -0.00043 1.70312 A21 1.74009 0.00031 0.00000 -0.00145 -0.00150 1.73859 A22 1.61328 0.00012 0.00000 0.00453 0.00449 1.61776 A23 2.01665 0.00040 0.00000 0.00659 0.00662 2.02327 A24 2.10695 -0.00002 0.00000 -0.00454 -0.00451 2.10243 A25 2.09292 -0.00052 0.00000 -0.00324 -0.00329 2.08963 A26 1.70448 -0.00019 0.00000 -0.00274 -0.00270 1.70177 A27 1.73577 0.00143 0.00000 0.00670 0.00657 1.74234 A28 1.61255 -0.00049 0.00000 0.00566 0.00566 1.61821 A29 2.03028 -0.00124 0.00000 -0.00881 -0.00874 2.02154 A30 2.10798 -0.00005 0.00000 -0.00442 -0.00445 2.10354 A31 2.07959 0.00104 0.00000 0.00966 0.00958 2.08918 A32 1.92332 0.00044 0.00000 -0.00031 -0.00021 1.92311 A33 1.87461 0.00085 0.00000 -0.00064 -0.00066 1.87394 A34 1.98463 -0.00151 0.00000 -0.00223 -0.00234 1.98229 A35 1.85338 -0.00034 0.00000 0.00084 0.00082 1.85420 A36 1.91941 0.00046 0.00000 0.00037 0.00035 1.91975 A37 1.90324 0.00018 0.00000 0.00219 0.00228 1.90552 A38 1.98848 -0.00099 0.00000 -0.00737 -0.00751 1.98097 A39 1.92266 0.00012 0.00000 0.00203 0.00200 1.92466 A40 1.86774 0.00037 0.00000 0.00417 0.00427 1.87201 A41 1.92110 0.00047 0.00000 -0.00034 -0.00027 1.92083 A42 1.90124 0.00020 0.00000 0.00317 0.00318 1.90442 A43 1.85715 -0.00011 0.00000 -0.00111 -0.00114 1.85602 A44 2.06299 0.00123 0.00000 -0.00182 -0.00180 2.06119 A45 2.10468 -0.00075 0.00000 0.00348 0.00347 2.10815 A46 2.10222 -0.00047 0.00000 -0.00147 -0.00148 2.10074 A47 2.06235 0.00029 0.00000 0.00003 -0.00009 2.06226 A48 2.10658 -0.00076 0.00000 0.00037 0.00039 2.10696 A49 2.09925 0.00051 0.00000 0.00169 0.00172 2.10097 D1 3.11345 0.00031 0.00000 0.04515 0.04505 -3.12468 D2 -0.02274 0.00027 0.00000 0.03622 0.03614 0.01341 D3 -2.64188 0.00015 0.00000 -0.03173 -0.03178 -2.67366 D4 0.02180 -0.00024 0.00000 -0.02918 -0.02922 -0.00743 D5 1.98157 -0.00023 0.00000 -0.03695 -0.03709 1.94448 D6 0.50656 0.00010 0.00000 -0.04308 -0.04308 0.46348 D7 -3.11294 -0.00029 0.00000 -0.04053 -0.04052 3.12972 D8 -1.15317 -0.00029 0.00000 -0.04830 -0.04839 -1.20156 D9 -3.10247 -0.00044 0.00000 -0.05098 -0.05096 3.12975 D10 0.01514 -0.00017 0.00000 -0.02935 -0.02933 -0.01419 D11 -0.00145 0.00001 0.00000 0.01101 0.01100 0.00955 D12 2.62143 0.00041 0.00000 0.05393 0.05379 2.67523 D13 -1.95809 0.00034 0.00000 0.01767 0.01782 -1.94027 D14 3.10975 0.00036 0.00000 0.03842 0.03841 -3.13502 D15 -0.55055 0.00076 0.00000 0.08134 0.08120 -0.46935 D16 1.15311 0.00069 0.00000 0.04508 0.04523 1.19835 D17 -0.01205 0.00014 0.00000 0.01076 0.01079 -0.00126 D18 -2.60608 -0.00035 0.00000 -0.02755 -0.02778 -2.63386 D19 1.85259 0.00004 0.00000 0.00111 0.00109 1.85368 D20 2.61962 0.00007 0.00000 0.01231 0.01238 2.63200 D21 0.02559 -0.00042 0.00000 -0.02600 -0.02619 -0.00060 D22 -1.79892 -0.00003 0.00000 0.00266 0.00268 -1.79624 D23 -1.89775 0.00060 0.00000 0.03713 0.03713 -1.86062 D24 1.79140 0.00011 0.00000 -0.00118 -0.00144 1.78996 D25 -0.03311 0.00050 0.00000 0.02748 0.02743 -0.00568 D26 1.20140 0.00013 0.00000 -0.01168 -0.01175 1.18965 D27 -0.86553 0.00113 0.00000 -0.00341 -0.00351 -0.86904 D28 -2.96133 -0.00003 0.00000 -0.01550 -0.01560 -2.97693 D29 -0.90909 0.00010 0.00000 -0.01040 -0.01036 -0.91945 D30 -2.97602 0.00110 0.00000 -0.00213 -0.00212 -2.97814 D31 1.21136 -0.00007 0.00000 -0.01422 -0.01421 1.19715 D32 -3.12978 0.00081 0.00000 -0.01810 -0.01818 3.13523 D33 1.08648 0.00181 0.00000 -0.00983 -0.00994 1.07654 D34 -1.00932 0.00065 0.00000 -0.02192 -0.02203 -1.03135 D35 -1.15223 -0.00084 0.00000 -0.03097 -0.03102 -1.18325 D36 0.90128 -0.00036 0.00000 -0.02458 -0.02459 0.87669 D37 3.01154 -0.00082 0.00000 -0.02711 -0.02719 2.98435 D38 -3.09975 -0.00078 0.00000 -0.02708 -0.02704 -3.12679 D39 -1.04624 -0.00030 0.00000 -0.02070 -0.02061 -1.06685 D40 1.06402 -0.00077 0.00000 -0.02322 -0.02321 1.04081 D41 0.96229 -0.00066 0.00000 -0.03596 -0.03599 0.92629 D42 3.01580 -0.00018 0.00000 -0.02957 -0.02957 2.98624 D43 -1.15712 -0.00064 0.00000 -0.03210 -0.03217 -1.18929 D44 -0.98479 0.00018 0.00000 -0.01841 -0.01849 -1.00328 D45 -2.99644 -0.00012 0.00000 -0.01888 -0.01898 -3.01542 D46 1.17932 0.00000 0.00000 -0.01980 -0.01993 1.15939 D47 0.81863 0.00038 0.00000 -0.01787 -0.01788 0.80076 D48 -1.19302 0.00008 0.00000 -0.01835 -0.01837 -1.21138 D49 2.98274 0.00021 0.00000 -0.01927 -0.01931 2.96343 D50 -2.70418 -0.00002 0.00000 -0.02204 -0.02203 -2.72622 D51 1.56735 -0.00032 0.00000 -0.02252 -0.02252 1.54483 D52 -0.54008 -0.00019 0.00000 -0.02344 -0.02347 -0.56354 D53 -1.19215 -0.00015 0.00000 -0.00252 -0.00246 -1.19461 D54 1.76469 0.00015 0.00000 0.01039 0.01044 1.77513 D55 -2.94330 -0.00015 0.00000 -0.00400 -0.00399 -2.94729 D56 0.01354 0.00015 0.00000 0.00891 0.00890 0.02245 D57 0.59945 0.00019 0.00000 -0.00206 -0.00210 0.59734 D58 -2.72690 0.00049 0.00000 0.01085 0.01079 -2.71610 D59 -1.12009 -0.00032 0.00000 -0.02467 -0.02474 -1.14483 D60 1.04859 -0.00034 0.00000 -0.02902 -0.02910 1.01949 D61 3.06057 -0.00021 0.00000 -0.02700 -0.02705 3.03351 D62 -2.92619 -0.00053 0.00000 -0.02264 -0.02265 -2.94884 D63 -0.75750 -0.00055 0.00000 -0.02700 -0.02702 -0.78452 D64 1.25447 -0.00042 0.00000 -0.02498 -0.02497 1.22951 D65 0.59250 0.00020 0.00000 -0.01170 -0.01172 0.58078 D66 2.76118 0.00017 0.00000 -0.01606 -0.01608 2.74510 D67 -1.51003 0.00030 0.00000 -0.01404 -0.01403 -1.52406 D68 1.20244 0.00007 0.00000 -0.00425 -0.00429 1.19815 D69 -1.76544 0.00007 0.00000 -0.00531 -0.00534 -1.77078 D70 2.95438 -0.00046 0.00000 -0.00466 -0.00469 2.94969 D71 -0.01350 -0.00046 0.00000 -0.00572 -0.00573 -0.01924 D72 -0.58148 -0.00147 0.00000 -0.01687 -0.01688 -0.59836 D73 2.73382 -0.00146 0.00000 -0.01793 -0.01793 2.71589 D74 -0.04132 0.00022 0.00000 0.02968 0.02959 -0.01173 D75 -2.21084 0.00043 0.00000 0.03275 0.03271 -2.17813 D76 2.04233 0.00019 0.00000 0.03246 0.03239 2.07472 D77 2.12491 0.00004 0.00000 0.02793 0.02786 2.15276 D78 -0.04461 0.00025 0.00000 0.03100 0.03098 -0.01363 D79 -2.07463 0.00001 0.00000 0.03070 0.03066 -2.04397 D80 -2.13260 -0.00001 0.00000 0.03040 0.03035 -2.10225 D81 1.98107 0.00020 0.00000 0.03347 0.03347 2.01453 D82 -0.04895 -0.00004 0.00000 0.03317 0.03315 -0.01580 D83 -0.02208 -0.00001 0.00000 0.01795 0.01794 -0.00414 D84 -2.97973 -0.00016 0.00000 0.00523 0.00524 -2.97449 D85 2.94605 -0.00004 0.00000 0.01951 0.01950 2.96555 D86 -0.01159 -0.00020 0.00000 0.00680 0.00679 -0.00480 Item Value Threshold Converged? Maximum Force 0.009556 0.000450 NO RMS Force 0.001347 0.000300 NO Maximum Displacement 0.089667 0.001800 NO RMS Displacement 0.022502 0.001200 NO Predicted change in Energy=-5.915085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.564305 -1.116542 -0.797899 2 8 0 -2.263205 0.027393 -0.361990 3 6 0 -1.556349 1.163008 -0.806885 4 8 0 -2.042848 2.244841 -0.519271 5 8 0 -2.061011 -2.192701 -0.506661 6 6 0 -0.347046 -0.688873 -1.539110 7 1 0 0.087248 -1.332589 -2.307601 8 6 0 -0.341307 0.720918 -1.543869 9 1 0 0.098701 1.356069 -2.316497 10 6 0 1.189168 1.370038 -0.147672 11 1 0 1.043474 2.456277 -0.266809 12 6 0 1.185938 -1.342098 -0.147321 13 1 0 1.035476 -2.427434 -0.266436 14 6 0 0.649706 0.773796 1.108084 15 1 0 -0.390049 1.153920 1.302453 16 1 0 1.285943 1.148266 1.958371 17 6 0 0.656427 -0.748095 1.111193 18 1 0 -0.376682 -1.137655 1.321170 19 1 0 1.309662 -1.112313 1.953278 20 6 0 2.196857 -0.685672 -0.849565 21 6 0 2.199346 0.711610 -0.847125 22 1 0 2.877649 1.267562 -1.510242 23 1 0 2.870033 -1.241449 -1.517918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409633 0.000000 3 C 2.279582 1.409680 0.000000 4 O 3.406689 2.233913 1.220559 0.000000 5 O 1.220514 2.233972 3.406700 4.437597 0.000000 6 C 1.487956 2.360151 2.329814 3.538713 2.503023 7 H 2.248000 3.340597 3.343885 4.531384 2.932268 8 C 2.329904 2.360404 1.488259 2.503474 3.538695 9 H 3.344478 3.341269 2.248420 2.933627 4.531405 10 C 3.766628 3.710460 2.831129 3.368872 4.835871 11 H 4.455064 4.103982 2.953525 3.103841 5.595387 12 C 2.835130 3.717281 3.772363 4.840407 3.375697 13 H 2.959688 4.112980 4.461045 5.600907 3.114650 14 C 3.479654 3.347132 2.947079 3.473054 4.330762 15 H 3.308376 2.747390 2.410322 2.690824 4.155103 16 H 4.566211 4.385987 3.965537 4.292090 5.332968 17 C 2.951616 3.360938 3.496816 4.347662 3.476897 18 H 2.429268 2.783763 3.348625 4.195785 2.700195 19 H 3.978526 4.407355 4.583624 5.350075 4.310449 20 C 3.786113 4.542944 4.184017 5.164504 4.529697 21 C 4.184451 4.540691 3.782939 4.522665 5.167357 22 H 5.091399 5.411551 4.490656 5.113550 6.113179 23 H 4.494149 5.412602 5.087223 6.106383 5.122765 6 7 8 9 10 6 C 0.000000 7 H 1.092502 0.000000 8 C 1.409811 2.232451 0.000000 9 H 2.232669 2.688698 1.092693 0.000000 10 C 2.921501 3.630939 2.170963 2.427574 0.000000 11 H 3.666642 4.408482 2.561245 2.510832 1.102422 12 C 2.171133 2.423638 2.922133 3.628707 2.712139 13 H 2.560012 2.502834 3.665991 4.403997 3.802436 14 C 3.184424 4.052176 2.831565 3.517159 1.491123 15 H 3.387066 4.409426 2.879482 3.657396 2.154878 16 H 4.274822 5.078389 3.885390 4.441534 2.119898 17 C 2.834532 3.514791 3.194187 4.060496 2.520921 18 H 2.895425 3.663497 3.415259 4.435907 3.301198 19 H 3.888541 4.438232 4.279775 5.078416 3.254316 20 C 2.635702 2.644772 2.983761 3.274577 2.394585 21 C 2.987358 3.282179 2.634475 2.643310 1.393995 22 H 3.771887 3.896525 3.265216 2.894898 2.172111 23 H 3.264259 2.894097 3.763544 3.881379 3.394517 11 12 13 14 15 11 H 0.000000 12 C 3.802923 0.000000 13 H 4.883717 1.102171 0.000000 14 C 2.208195 2.518054 3.505139 0.000000 15 H 2.492730 3.288721 4.161686 1.123994 0.000000 16 H 2.592510 3.262799 4.218783 1.126060 1.799780 17 C 3.509514 1.488986 2.204931 1.521909 2.179301 18 H 4.177902 2.154076 2.485602 2.180029 2.291690 19 H 4.211231 2.116748 2.594581 2.169631 2.906613 20 C 3.397314 1.394991 2.173149 2.890695 3.835018 21 C 2.171790 2.394669 3.397851 2.495616 3.394303 22 H 2.514631 3.395551 4.312035 3.473208 4.313006 23 H 4.309845 2.173670 2.517611 3.985844 4.931573 16 17 18 19 20 16 H 0.000000 17 C 2.170296 0.000000 18 H 2.897547 1.123905 0.000000 19 H 2.260709 1.126266 1.801099 0.000000 20 C 3.475284 2.494272 3.396981 2.970701 0.000000 21 C 2.982580 2.889005 3.841511 3.458394 1.397287 22 H 3.818251 3.983544 4.938890 4.485349 2.171427 23 H 4.506070 3.472128 4.314204 3.807969 1.099431 21 22 23 21 C 0.000000 22 H 1.099501 0.000000 23 H 2.171226 2.509034 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 1.424905 1.140969 -0.238597 2 8 0 2.081739 0.002585 0.271027 3 6 0 1.429434 -1.138608 -0.238263 4 8 0 1.889699 -2.216632 0.102008 5 8 0 1.884043 2.220959 0.096771 6 6 0 0.291329 0.703758 -1.097587 7 1 0 -0.065986 1.342093 -1.909015 8 6 0 0.293234 -0.706051 -1.096669 9 1 0 -0.062878 -1.346602 -1.907136 10 6 0 -1.367726 -1.358119 0.139899 11 1 0 -1.205201 -2.443997 0.040965 12 6 0 -1.378266 1.353976 0.128582 13 1 0 -1.221985 2.439648 0.020548 14 6 0 -0.961507 -0.754053 1.441260 15 1 0 0.055065 -1.127714 1.741798 16 1 0 -1.678845 -1.128697 2.224255 17 6 0 -0.976207 0.767779 1.436940 18 1 0 0.028277 1.163808 1.748927 19 1 0 -1.713359 1.131681 2.206783 20 6 0 -2.309368 0.689295 -0.669695 21 6 0 -2.305025 -0.707960 -0.661341 22 1 0 -2.909711 -1.270194 -1.387391 23 1 0 -2.914046 1.238772 -1.405351 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201393 0.8795342 0.6745701 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 470.4537968123 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.004460 -0.000639 0.006288 Ang= -0.89 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) = -0.504045013980E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-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 -0.000049235 -0.000093457 0.000156172 2 8 0.000066946 0.000011835 -0.000011825 3 6 0.000275427 0.000128386 0.000534316 4 8 -0.000090684 -0.000056897 -0.000240999 5 8 0.000007699 -0.000008938 0.000056244 6 6 0.000166473 -0.000176902 -0.000284594 7 1 0.000109009 -0.000254430 0.000082023 8 6 -0.000325427 0.000318309 -0.000421564 9 1 0.000119222 0.000163489 0.000252067 10 6 -0.000582050 -0.000550467 0.000861530 11 1 -0.000050592 -0.000186171 0.000168230 12 6 0.000593604 0.000171813 -0.000909172 13 1 0.000098788 -0.000047233 -0.000105009 14 6 0.000212798 0.000723624 -0.000636582 15 1 -0.000012772 0.000068855 0.000038097 16 1 0.000103588 -0.000016409 -0.000086317 17 6 0.000142292 0.000312099 0.000229621 18 1 -0.000072969 0.000024459 -0.000097703 19 1 -0.000100540 -0.000053753 0.000083984 20 6 -0.000791640 0.000148316 0.000351698 21 6 -0.000005126 -0.000542755 -0.000202898 22 1 0.000085149 -0.000036819 0.000016270 23 1 0.000100040 -0.000046953 0.000166411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000909172 RMS 0.000300883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001059715 RMS 0.000145210 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 9 10 11 13 15 16 17 20 21 22 23 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 --- -0.05957 0.00129 0.00352 0.00658 0.00963 Eigenvalues --- 0.01086 0.01270 0.01447 0.01876 0.01919 Eigenvalues --- 0.02370 0.02636 0.02713 0.02930 0.03133 Eigenvalues --- 0.03414 0.03507 0.03556 0.03622 0.03722 Eigenvalues --- 0.03787 0.03968 0.04191 0.04516 0.06051 Eigenvalues --- 0.06381 0.06747 0.06952 0.07252 0.08357 Eigenvalues --- 0.08500 0.10084 0.10127 0.11024 0.11074 Eigenvalues --- 0.12242 0.14501 0.15924 0.16821 0.23738 Eigenvalues --- 0.28502 0.29033 0.30502 0.30636 0.32099 Eigenvalues --- 0.32142 0.32236 0.32711 0.33068 0.34463 Eigenvalues --- 0.35753 0.36569 0.36796 0.37053 0.37361 Eigenvalues --- 0.39879 0.40687 0.45610 0.47252 0.59481 Eigenvalues --- 0.71840 1.18722 1.19428 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D20 R8 1 0.57434 0.54608 -0.14521 0.13843 -0.13302 D15 D57 D72 D65 D12 1 0.13009 -0.12815 0.12296 -0.12227 0.12096 RFO step: Lambda0=7.694191679D-08 Lambda=-5.81316649D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01412674 RMS(Int)= 0.00011776 Iteration 2 RMS(Cart)= 0.00014310 RMS(Int)= 0.00002191 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66382 0.00007 0.00000 -0.00018 -0.00019 2.66363 R2 2.30644 0.00002 0.00000 0.00009 0.00009 2.30653 R3 2.81183 0.00013 0.00000 0.00042 0.00042 2.81225 R4 2.66391 0.00004 0.00000 -0.00028 -0.00029 2.66362 R5 2.30652 -0.00007 0.00000 -0.00002 -0.00002 2.30650 R6 2.81240 -0.00006 0.00000 -0.00020 -0.00020 2.81221 R7 2.06453 0.00014 0.00000 -0.00024 -0.00024 2.06429 R8 2.66416 0.00029 0.00000 0.00202 0.00202 2.66618 R9 4.10285 -0.00025 0.00000 -0.00230 -0.00231 4.10054 R10 2.06489 -0.00004 0.00000 -0.00024 -0.00024 2.06465 R11 4.10253 -0.00012 0.00000 -0.00508 -0.00508 4.09744 R12 2.08328 -0.00019 0.00000 -0.00045 -0.00045 2.08283 R13 2.81781 -0.00106 0.00000 -0.00651 -0.00651 2.81130 R14 2.63427 0.00025 0.00000 0.00313 0.00313 2.63740 R15 2.08280 0.00004 0.00000 0.00006 0.00006 2.08286 R16 2.81378 0.00037 0.00000 0.00344 0.00344 2.81722 R17 2.63615 -0.00088 0.00000 -0.00042 -0.00041 2.63574 R18 2.12404 0.00004 0.00000 -0.00009 -0.00009 2.12395 R19 2.12795 -0.00001 0.00000 0.00057 0.00057 2.12852 R20 2.87599 0.00001 0.00000 0.00065 0.00065 2.87664 R21 2.12387 0.00004 0.00000 0.00037 0.00037 2.12425 R22 2.12833 0.00002 0.00000 -0.00049 -0.00049 2.12784 R23 2.64049 -0.00037 0.00000 -0.00180 -0.00179 2.63870 R24 2.07762 -0.00002 0.00000 0.00023 0.00023 2.07786 R25 2.07776 0.00002 0.00000 -0.00010 -0.00010 2.07765 A1 2.02636 0.00001 0.00000 -0.00021 -0.00021 2.02615 A2 1.90329 -0.00005 0.00000 0.00034 0.00034 1.90363 A3 2.35353 0.00005 0.00000 -0.00014 -0.00013 2.35339 A4 1.88340 0.00013 0.00000 0.00015 0.00013 1.88353 A5 2.02616 0.00005 0.00000 0.00014 0.00013 2.02629 A6 1.90325 -0.00006 0.00000 0.00021 0.00020 1.90345 A7 2.35377 0.00001 0.00000 -0.00032 -0.00034 2.35344 A8 2.10163 0.00001 0.00000 -0.00050 -0.00052 2.10112 A9 1.86756 -0.00008 0.00000 -0.00078 -0.00080 1.86676 A10 1.74347 0.00001 0.00000 -0.00801 -0.00800 1.73547 A11 2.19594 0.00014 0.00000 0.00440 0.00441 2.20035 A12 1.56376 -0.00007 0.00000 0.00241 0.00243 1.56619 A13 1.87565 -0.00007 0.00000 -0.00139 -0.00144 1.87421 A14 1.86717 0.00008 0.00000 -0.00004 -0.00004 1.86712 A15 2.10161 -0.00001 0.00000 -0.00051 -0.00054 2.10107 A16 1.73986 -0.00014 0.00000 -0.00003 -0.00002 1.73985 A17 2.19603 0.00001 0.00000 0.00389 0.00390 2.19993 A18 1.87517 -0.00008 0.00000 0.00066 0.00062 1.87579 A19 1.56786 0.00005 0.00000 -0.00668 -0.00666 1.56120 A20 1.70312 -0.00002 0.00000 -0.00401 -0.00400 1.69913 A21 1.73859 0.00020 0.00000 0.00747 0.00746 1.74604 A22 1.61776 -0.00012 0.00000 0.00283 0.00285 1.62061 A23 2.02327 -0.00022 0.00000 -0.00356 -0.00352 2.01974 A24 2.10243 0.00013 0.00000 0.00288 0.00289 2.10532 A25 2.08963 0.00007 0.00000 -0.00170 -0.00176 2.08786 A26 1.70177 -0.00004 0.00000 0.00231 0.00232 1.70410 A27 1.74234 -0.00007 0.00000 -0.00226 -0.00228 1.74006 A28 1.61821 0.00012 0.00000 0.00073 0.00073 1.61894 A29 2.02154 0.00013 0.00000 0.00167 0.00170 2.02324 A30 2.10354 -0.00001 0.00000 -0.00148 -0.00148 2.10206 A31 2.08918 -0.00013 0.00000 -0.00055 -0.00058 2.08860 A32 1.92311 -0.00003 0.00000 0.00288 0.00293 1.92604 A33 1.87394 0.00000 0.00000 -0.00199 -0.00196 1.87199 A34 1.98229 -0.00007 0.00000 -0.00179 -0.00193 1.98036 A35 1.85420 0.00001 0.00000 0.00110 0.00108 1.85528 A36 1.91975 0.00010 0.00000 0.00150 0.00154 1.92130 A37 1.90552 -0.00001 0.00000 -0.00166 -0.00163 1.90389 A38 1.98097 0.00002 0.00000 0.00092 0.00080 1.98177 A39 1.92466 -0.00001 0.00000 -0.00193 -0.00189 1.92277 A40 1.87201 0.00001 0.00000 0.00222 0.00226 1.87427 A41 1.92083 -0.00001 0.00000 -0.00091 -0.00087 1.91996 A42 1.90442 0.00000 0.00000 0.00097 0.00100 1.90542 A43 1.85602 0.00000 0.00000 -0.00130 -0.00132 1.85470 A44 2.06119 0.00010 0.00000 0.00097 0.00094 2.06213 A45 2.10815 -0.00009 0.00000 -0.00135 -0.00134 2.10681 A46 2.10074 0.00001 0.00000 0.00093 0.00094 2.10168 A47 2.06226 0.00002 0.00000 -0.00214 -0.00218 2.06008 A48 2.10696 0.00008 0.00000 0.00186 0.00188 2.10884 A49 2.10097 -0.00008 0.00000 0.00071 0.00073 2.10170 D1 -3.12468 -0.00010 0.00000 0.00932 0.00931 -3.11536 D2 0.01341 -0.00006 0.00000 0.00918 0.00917 0.02258 D3 -2.67366 -0.00013 0.00000 -0.01500 -0.01499 -2.68866 D4 -0.00743 0.00004 0.00000 -0.00792 -0.00791 -0.01534 D5 1.94448 -0.00006 0.00000 -0.01287 -0.01290 1.93157 D6 0.46348 -0.00008 0.00000 -0.01518 -0.01517 0.44831 D7 3.12972 0.00009 0.00000 -0.00810 -0.00809 3.12163 D8 -1.20156 0.00000 0.00000 -0.01305 -0.01308 -1.21464 D9 3.12975 -0.00001 0.00000 -0.01375 -0.01374 3.11602 D10 -0.01419 0.00005 0.00000 -0.00700 -0.00699 -0.02119 D11 0.00955 -0.00003 0.00000 0.00204 0.00203 0.01158 D12 2.67523 0.00011 0.00000 0.00938 0.00937 2.68460 D13 -1.94027 0.00009 0.00000 0.00134 0.00137 -1.93889 D14 -3.13502 0.00005 0.00000 0.01058 0.01057 -3.12445 D15 -0.46935 0.00019 0.00000 0.01792 0.01792 -0.45143 D16 1.19835 0.00017 0.00000 0.00989 0.00991 1.20826 D17 -0.00126 -0.00001 0.00000 0.00348 0.00348 0.00222 D18 -2.63386 -0.00015 0.00000 -0.00273 -0.00275 -2.63661 D19 1.85368 -0.00016 0.00000 0.00370 0.00370 1.85738 D20 2.63200 0.00012 0.00000 0.00921 0.00922 2.64122 D21 -0.00060 -0.00003 0.00000 0.00300 0.00300 0.00239 D22 -1.79624 -0.00004 0.00000 0.00943 0.00944 -1.78681 D23 -1.86062 0.00004 0.00000 0.01341 0.01341 -1.84721 D24 1.78996 -0.00010 0.00000 0.00720 0.00718 1.79714 D25 -0.00568 -0.00011 0.00000 0.01363 0.01363 0.00794 D26 1.18965 0.00008 0.00000 -0.00556 -0.00558 1.18408 D27 -0.86904 -0.00002 0.00000 -0.00738 -0.00741 -0.87645 D28 -2.97693 0.00009 0.00000 -0.00663 -0.00663 -2.98356 D29 -0.91945 0.00009 0.00000 -0.00476 -0.00476 -0.92422 D30 -2.97814 -0.00002 0.00000 -0.00658 -0.00660 -2.98475 D31 1.19715 0.00010 0.00000 -0.00583 -0.00582 1.19134 D32 3.13523 -0.00002 0.00000 -0.01011 -0.01012 3.12511 D33 1.07654 -0.00013 0.00000 -0.01192 -0.01196 1.06459 D34 -1.03135 -0.00001 0.00000 -0.01117 -0.01117 -1.04252 D35 -1.18325 0.00001 0.00000 -0.00803 -0.00802 -1.19127 D36 0.87669 -0.00018 0.00000 -0.01099 -0.01097 0.86573 D37 2.98435 -0.00010 0.00000 -0.01093 -0.01093 2.97342 D38 -3.12679 0.00001 0.00000 -0.00817 -0.00815 -3.13494 D39 -1.06685 -0.00018 0.00000 -0.01113 -0.01110 -1.07795 D40 1.04081 -0.00010 0.00000 -0.01108 -0.01107 1.02974 D41 0.92629 0.00000 0.00000 -0.00987 -0.00987 0.91642 D42 2.98624 -0.00019 0.00000 -0.01284 -0.01282 2.97342 D43 -1.18929 -0.00011 0.00000 -0.01278 -0.01278 -1.20207 D44 -1.00328 -0.00001 0.00000 -0.02130 -0.02130 -1.02458 D45 -3.01542 -0.00001 0.00000 -0.02300 -0.02301 -3.03843 D46 1.15939 0.00005 0.00000 -0.01842 -0.01842 1.14097 D47 0.80076 0.00001 0.00000 -0.02291 -0.02291 0.77785 D48 -1.21138 0.00001 0.00000 -0.02460 -0.02462 -1.23600 D49 2.96343 0.00007 0.00000 -0.02002 -0.02003 2.94340 D50 -2.72622 -0.00001 0.00000 -0.02872 -0.02870 -2.75491 D51 1.54483 -0.00001 0.00000 -0.03041 -0.03041 1.51442 D52 -0.56354 0.00004 0.00000 -0.02583 -0.02582 -0.58936 D53 -1.19461 -0.00011 0.00000 -0.00364 -0.00363 -1.19824 D54 1.77513 -0.00003 0.00000 -0.00076 -0.00075 1.77438 D55 -2.94729 -0.00003 0.00000 -0.00111 -0.00113 -2.94842 D56 0.02245 0.00005 0.00000 0.00176 0.00175 0.02420 D57 0.59734 0.00007 0.00000 0.00645 0.00644 0.60378 D58 -2.71610 0.00015 0.00000 0.00933 0.00932 -2.70678 D59 -1.14483 -0.00007 0.00000 -0.01690 -0.01689 -1.16173 D60 1.01949 -0.00007 0.00000 -0.01891 -0.01891 1.00058 D61 3.03351 -0.00008 0.00000 -0.02021 -0.02020 3.01331 D62 -2.94884 -0.00002 0.00000 -0.01883 -0.01883 -2.96767 D63 -0.78452 -0.00003 0.00000 -0.02084 -0.02085 -0.80536 D64 1.22951 -0.00003 0.00000 -0.02215 -0.02214 1.20737 D65 0.58078 0.00000 0.00000 -0.01755 -0.01756 0.56322 D66 2.74510 -0.00001 0.00000 -0.01956 -0.01957 2.72553 D67 -1.52406 -0.00001 0.00000 -0.02087 -0.02087 -1.54493 D68 1.19815 0.00003 0.00000 -0.00447 -0.00449 1.19366 D69 -1.77078 -0.00006 0.00000 -0.00813 -0.00814 -1.77892 D70 2.94969 0.00005 0.00000 -0.00156 -0.00156 2.94813 D71 -0.01924 -0.00004 0.00000 -0.00521 -0.00521 -0.02444 D72 -0.59836 0.00006 0.00000 -0.00218 -0.00217 -0.60053 D73 2.71589 -0.00003 0.00000 -0.00583 -0.00582 2.71008 D74 -0.01173 0.00003 0.00000 0.02897 0.02897 0.01723 D75 -2.17813 0.00004 0.00000 0.03153 0.03154 -2.14659 D76 2.07472 0.00005 0.00000 0.03305 0.03304 2.10776 D77 2.15276 0.00002 0.00000 0.03261 0.03259 2.18536 D78 -0.01363 0.00003 0.00000 0.03517 0.03517 0.02153 D79 -2.04397 0.00004 0.00000 0.03669 0.03667 -2.00730 D80 -2.10225 0.00008 0.00000 0.03382 0.03383 -2.06842 D81 2.01453 0.00009 0.00000 0.03638 0.03640 2.05094 D82 -0.01580 0.00010 0.00000 0.03791 0.03791 0.02210 D83 -0.00414 0.00008 0.00000 0.00905 0.00905 0.00491 D84 -2.97449 -0.00001 0.00000 0.00606 0.00606 -2.96843 D85 2.96555 0.00016 0.00000 0.01245 0.01245 2.97800 D86 -0.00480 0.00006 0.00000 0.00946 0.00947 0.00466 Item Value Threshold Converged? Maximum Force 0.001060 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.065210 0.001800 NO RMS Displacement 0.014133 0.001200 NO Predicted change in Energy=-2.974040D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558064 -1.126096 -0.804962 2 8 0 -2.255627 0.011722 -0.351573 3 6 0 -1.558160 1.153370 -0.795362 4 8 0 -2.052876 2.230994 -0.506011 5 8 0 -2.053196 -2.206080 -0.525225 6 6 0 -0.343985 -0.688756 -1.546194 7 1 0 0.094822 -1.329204 -2.314668 8 6 0 -0.345163 0.722116 -1.541863 9 1 0 0.090944 1.367752 -2.307806 10 6 0 1.187972 1.370236 -0.152313 11 1 0 1.038554 2.455497 -0.273544 12 6 0 1.181071 -1.340102 -0.146738 13 1 0 1.032457 -2.426026 -0.263071 14 6 0 0.660432 0.782704 1.108516 15 1 0 -0.368732 1.179669 1.324153 16 1 0 1.320450 1.143328 1.946980 17 6 0 0.643937 -0.739462 1.107546 18 1 0 -0.398621 -1.112881 1.300515 19 1 0 1.276731 -1.116679 1.959114 20 6 0 2.196461 -0.687021 -0.845209 21 6 0 2.199148 0.709300 -0.851262 22 1 0 2.877970 1.261778 -1.516658 23 1 0 2.876300 -1.247883 -1.502683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409534 0.000000 3 C 2.279487 1.409528 0.000000 4 O 3.406503 2.233859 1.220549 0.000000 5 O 1.220563 2.233782 3.406456 4.437116 0.000000 6 C 1.488180 2.360543 2.330536 3.539382 2.503209 7 H 2.247776 3.343118 3.347210 4.534188 2.930017 8 C 2.330245 2.360365 1.488155 2.503195 3.539105 9 H 3.346198 3.342462 2.247885 2.930463 4.532902 10 C 3.768068 3.707241 2.828742 3.371810 4.840895 11 H 4.455630 4.102408 2.951398 3.108276 5.599336 12 C 2.825228 3.698685 3.760519 4.831171 3.369518 13 H 2.948604 4.094136 4.450473 5.591613 3.104570 14 C 3.496661 3.351070 2.946913 3.473655 4.354964 15 H 3.356217 2.780742 2.430592 2.700208 4.209622 16 H 4.583592 4.399114 3.975794 4.310396 5.358341 17 C 2.942106 3.331783 3.471759 4.324347 3.477275 18 H 2.403646 2.728113 3.297443 4.145069 2.695557 19 H 3.959327 4.369224 4.558166 5.326353 4.295015 20 C 3.780326 4.533542 4.181710 5.165920 4.524324 21 C 4.181802 4.536664 3.783872 4.529289 5.166060 22 H 5.087913 5.410534 4.495695 5.125820 6.109450 23 H 4.490572 5.408173 5.092225 6.114958 5.116004 6 7 8 9 10 6 C 0.000000 7 H 1.092373 0.000000 8 C 1.410879 2.235784 0.000000 9 H 2.235718 2.696967 1.092567 0.000000 10 C 2.920486 3.627359 2.168274 2.418600 0.000000 11 H 3.662974 4.402361 2.554978 2.493868 1.102186 12 C 2.169913 2.424866 2.920360 3.631950 2.710352 13 H 2.561076 2.508232 3.666599 4.411365 3.801060 14 C 3.197113 4.061805 2.835383 3.512528 1.487676 15 H 3.424984 4.444136 2.902406 3.665761 2.153972 16 H 4.281254 5.077128 3.888922 4.434553 2.115672 17 C 2.832120 3.515804 3.183379 4.051022 2.516752 18 H 2.878649 3.655110 3.383665 4.406040 3.285400 19 H 3.885489 4.439290 4.274172 5.077903 3.263548 20 C 2.635384 2.643595 2.988452 3.285496 2.393629 21 C 2.984127 3.274942 2.636401 2.645676 1.395651 22 H 3.766490 3.885348 3.268097 2.899080 2.174695 23 H 3.268754 2.898716 3.776275 3.904866 3.395364 11 12 13 14 15 11 H 0.000000 12 C 3.800389 0.000000 13 H 4.881538 1.102203 0.000000 14 C 2.202567 2.520521 3.509359 0.000000 15 H 2.482101 3.303733 4.181345 1.123948 0.000000 16 H 2.594606 3.251231 4.208034 1.126364 1.800714 17 C 3.502983 1.490809 2.207723 1.522255 2.180706 18 H 4.156496 2.154436 2.493418 2.179839 2.292867 19 H 4.219234 2.119831 2.590785 2.170483 2.895503 20 C 3.397494 1.394773 2.172079 2.887302 3.843290 21 C 2.174842 2.394344 3.396676 2.492742 3.398189 22 H 2.520665 3.394986 4.310139 3.469658 4.314861 23 H 4.313133 2.172762 2.514839 3.981421 4.941077 16 17 18 19 20 16 H 0.000000 17 C 2.169611 0.000000 18 H 2.909227 1.124103 0.000000 19 H 2.260462 1.126005 1.800159 0.000000 20 C 3.451650 2.495262 3.394103 2.982404 0.000000 21 C 2.964903 2.890419 3.833913 3.476100 1.396337 22 H 3.799565 3.985262 4.930672 4.505776 2.170972 23 H 4.476465 3.472065 4.312917 3.815741 1.099555 21 22 23 21 C 0.000000 22 H 1.099447 0.000000 23 H 2.171048 2.509700 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 1.429815 1.136508 -0.235938 2 8 0 2.073511 -0.006957 0.278774 3 6 0 1.419494 -1.142952 -0.239440 4 8 0 1.878124 -2.224404 0.092014 5 8 0 1.898770 2.212659 0.098357 6 6 0 0.294649 0.708803 -1.097999 7 1 0 -0.061973 1.355360 -1.903023 8 6 0 0.289536 -0.702062 -1.101657 9 1 0 -0.069986 -1.341583 -1.911260 10 6 0 -1.378268 -1.350300 0.122935 11 1 0 -1.221914 -2.435596 0.011128 12 6 0 -1.360726 1.359907 0.144707 13 1 0 -1.196664 2.445721 0.050134 14 6 0 -0.977797 -0.771926 1.433769 15 1 0 0.022803 -1.174859 1.749532 16 1 0 -1.720296 -1.133869 2.199529 17 6 0 -0.954978 0.750129 1.443187 18 1 0 0.064422 1.117618 1.742157 19 1 0 -1.668650 1.125812 2.228949 20 6 0 -2.303407 0.715307 -0.656065 21 6 0 -2.311261 -0.680935 -0.670359 22 1 0 -2.921994 -1.226691 -1.403802 23 1 0 -2.911334 1.282826 -1.375349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203306 0.8807904 0.6753812 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 470.5712633330 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004008 -0.000250 0.003408 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) = -0.504001652772E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 -0.000060710 -0.000094616 -0.000193791 2 8 -0.000161681 0.000051550 -0.000096598 3 6 -0.000014791 -0.000023261 -0.000072391 4 8 0.000095716 0.000008710 0.000129120 5 8 0.000067160 -0.000022747 0.000088578 6 6 0.000140405 0.000255593 0.000549237 7 1 0.000016917 0.000081424 -0.000176396 8 6 0.000532562 -0.000228589 0.000396022 9 1 -0.000125288 -0.000136046 -0.000215339 10 6 0.000571415 0.000433781 -0.001746386 11 1 0.000355907 0.000142394 -0.000245487 12 6 -0.000444173 0.000705792 0.000410234 13 1 -0.000096660 0.000044537 0.000097626 14 6 -0.000227874 -0.001002566 0.001185743 15 1 -0.000096684 -0.000102433 -0.000178527 16 1 -0.000093563 0.000059610 0.000108426 17 6 -0.000037779 -0.000523312 -0.000426067 18 1 0.000071781 -0.000017305 0.000163005 19 1 0.000080733 0.000012631 -0.000063760 20 6 0.000101157 0.000008092 -0.000154066 21 6 -0.000613427 0.000249807 0.000373198 22 1 -0.000045357 0.000053187 0.000098938 23 1 -0.000015766 0.000043767 -0.000031318 ------------------------------------------------------------------- Cartesian Forces: Max 0.001746386 RMS 0.000370188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001455848 RMS 0.000173987 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 9 10 11 13 16 17 20 21 22 23 32 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 --- -0.05964 0.00134 0.00387 0.00680 0.00914 Eigenvalues --- 0.01085 0.01265 0.01417 0.01827 0.01956 Eigenvalues --- 0.02260 0.02619 0.02791 0.02820 0.03138 Eigenvalues --- 0.03349 0.03483 0.03531 0.03632 0.03724 Eigenvalues --- 0.03791 0.04051 0.04173 0.04242 0.06125 Eigenvalues --- 0.06404 0.06747 0.06954 0.07258 0.08364 Eigenvalues --- 0.08458 0.10097 0.10137 0.11061 0.11108 Eigenvalues --- 0.12271 0.14501 0.15935 0.16839 0.23810 Eigenvalues --- 0.28654 0.29033 0.30505 0.30648 0.32097 Eigenvalues --- 0.32141 0.32236 0.32719 0.33105 0.34453 Eigenvalues --- 0.35824 0.36577 0.36825 0.37155 0.37433 Eigenvalues --- 0.39890 0.40686 0.45732 0.47370 0.59610 Eigenvalues --- 0.71827 1.18722 1.19429 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D57 D20 1 0.57496 0.54680 -0.14529 -0.13241 0.12894 R8 D72 D52 D15 D65 1 -0.12856 0.12782 0.12725 0.12390 -0.12029 RFO step: Lambda0=1.997015201D-06 Lambda=-4.11155373D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00788902 RMS(Int)= 0.00003787 Iteration 2 RMS(Cart)= 0.00004595 RMS(Int)= 0.00000713 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66363 0.00007 0.00000 0.00018 0.00018 2.66381 R2 2.30653 0.00001 0.00000 -0.00006 -0.00006 2.30647 R3 2.81225 -0.00002 0.00000 0.00001 0.00001 2.81226 R4 2.66362 0.00005 0.00000 0.00018 0.00018 2.66380 R5 2.30650 0.00000 0.00000 -0.00003 -0.00003 2.30647 R6 2.81221 0.00001 0.00000 0.00011 0.00011 2.81232 R7 2.06429 0.00008 0.00000 0.00034 0.00034 2.06462 R8 2.66618 -0.00037 0.00000 -0.00146 -0.00146 2.66472 R9 4.10054 -0.00027 0.00000 0.00139 0.00138 4.10193 R10 2.06465 0.00002 0.00000 -0.00001 -0.00001 2.06465 R11 4.09744 -0.00035 0.00000 0.00404 0.00404 4.10149 R12 2.08283 0.00012 0.00000 0.00015 0.00015 2.08298 R13 2.81130 0.00146 0.00000 0.00400 0.00400 2.81530 R14 2.63740 -0.00090 0.00000 -0.00245 -0.00245 2.63495 R15 2.08286 -0.00004 0.00000 0.00009 0.00009 2.08295 R16 2.81722 -0.00060 0.00000 -0.00197 -0.00197 2.81525 R17 2.63574 0.00017 0.00000 -0.00092 -0.00092 2.63482 R18 2.12395 0.00002 0.00000 0.00010 0.00010 2.12406 R19 2.12852 0.00004 0.00000 -0.00036 -0.00036 2.12816 R20 2.87664 -0.00015 0.00000 -0.00024 -0.00024 2.87641 R21 2.12425 -0.00003 0.00000 -0.00018 -0.00018 2.12406 R22 2.12784 -0.00001 0.00000 0.00030 0.00030 2.12814 R23 2.63870 -0.00005 0.00000 0.00096 0.00096 2.63965 R24 2.07786 -0.00001 0.00000 -0.00013 -0.00013 2.07773 R25 2.07765 -0.00006 0.00000 0.00006 0.00006 2.07772 A1 2.02615 0.00006 0.00000 0.00017 0.00017 2.02632 A2 1.90363 -0.00007 0.00000 -0.00032 -0.00032 1.90331 A3 2.35339 0.00001 0.00000 0.00016 0.00016 2.35355 A4 1.88353 -0.00008 0.00000 -0.00002 -0.00003 1.88350 A5 2.02629 0.00001 0.00000 0.00003 0.00003 2.02632 A6 1.90345 0.00002 0.00000 -0.00014 -0.00014 1.90331 A7 2.35344 -0.00003 0.00000 0.00011 0.00011 2.35355 A8 2.10112 0.00001 0.00000 0.00029 0.00029 2.10141 A9 1.86676 0.00014 0.00000 0.00051 0.00051 1.86727 A10 1.73547 -0.00010 0.00000 0.00281 0.00282 1.73828 A11 2.20035 -0.00018 0.00000 -0.00149 -0.00149 2.19886 A12 1.56619 0.00010 0.00000 -0.00196 -0.00196 1.56423 A13 1.87421 0.00005 0.00000 0.00095 0.00093 1.87514 A14 1.86712 -0.00002 0.00000 0.00012 0.00011 1.86724 A15 2.10107 0.00004 0.00000 0.00013 0.00013 2.10120 A16 1.73985 0.00003 0.00000 -0.00144 -0.00144 1.73841 A17 2.19993 -0.00005 0.00000 -0.00108 -0.00108 2.19885 A18 1.87579 0.00004 0.00000 -0.00062 -0.00063 1.87516 A19 1.56120 -0.00001 0.00000 0.00334 0.00335 1.56454 A20 1.69913 0.00007 0.00000 0.00333 0.00334 1.70246 A21 1.74604 -0.00017 0.00000 -0.00417 -0.00417 1.74187 A22 1.62061 0.00008 0.00000 -0.00198 -0.00197 1.61864 A23 2.01974 0.00031 0.00000 0.00259 0.00260 2.02234 A24 2.10532 -0.00016 0.00000 -0.00274 -0.00273 2.10259 A25 2.08786 -0.00014 0.00000 0.00120 0.00118 2.08904 A26 1.70410 0.00001 0.00000 -0.00152 -0.00152 1.70258 A27 1.74006 0.00018 0.00000 0.00180 0.00179 1.74185 A28 1.61894 -0.00017 0.00000 -0.00064 -0.00064 1.61830 A29 2.02324 -0.00025 0.00000 -0.00098 -0.00097 2.02227 A30 2.10206 0.00003 0.00000 0.00055 0.00055 2.10261 A31 2.08860 0.00022 0.00000 0.00060 0.00059 2.08919 A32 1.92604 0.00002 0.00000 -0.00185 -0.00184 1.92420 A33 1.87199 0.00003 0.00000 0.00094 0.00095 1.87294 A34 1.98036 -0.00007 0.00000 0.00091 0.00087 1.98123 A35 1.85528 0.00001 0.00000 -0.00020 -0.00021 1.85507 A36 1.92130 -0.00003 0.00000 -0.00091 -0.00090 1.92040 A37 1.90389 0.00004 0.00000 0.00114 0.00115 1.90504 A38 1.98177 -0.00009 0.00000 -0.00049 -0.00053 1.98124 A39 1.92277 0.00005 0.00000 0.00145 0.00146 1.92423 A40 1.87427 0.00002 0.00000 -0.00124 -0.00123 1.87304 A41 1.91996 0.00004 0.00000 0.00027 0.00028 1.92024 A42 1.90542 0.00001 0.00000 -0.00032 -0.00031 1.90511 A43 1.85470 -0.00003 0.00000 0.00034 0.00033 1.85503 A44 2.06213 0.00001 0.00000 -0.00058 -0.00058 2.06154 A45 2.10681 0.00005 0.00000 0.00097 0.00098 2.10779 A46 2.10168 -0.00006 0.00000 -0.00044 -0.00043 2.10125 A47 2.06008 0.00006 0.00000 0.00141 0.00140 2.06148 A48 2.10884 -0.00014 0.00000 -0.00101 -0.00101 2.10783 A49 2.10170 0.00007 0.00000 -0.00041 -0.00041 2.10129 D1 -3.11536 -0.00003 0.00000 -0.00716 -0.00716 -3.12252 D2 0.02258 0.00000 0.00000 -0.00603 -0.00603 0.01655 D3 -2.68866 0.00008 0.00000 0.00650 0.00650 -2.68216 D4 -0.01534 -0.00003 0.00000 0.00476 0.00476 -0.01058 D5 1.93157 0.00002 0.00000 0.00705 0.00704 1.93862 D6 0.44831 0.00011 0.00000 0.00793 0.00793 0.45624 D7 3.12163 0.00000 0.00000 0.00619 0.00620 3.12783 D8 -1.21464 0.00005 0.00000 0.00848 0.00848 -1.20617 D9 3.11602 0.00002 0.00000 0.00712 0.00712 3.12314 D10 -0.02119 0.00003 0.00000 0.00501 0.00501 -0.01617 D11 0.01158 -0.00005 0.00000 -0.00202 -0.00202 0.00956 D12 2.68460 -0.00012 0.00000 -0.00391 -0.00391 2.68069 D13 -1.93889 -0.00010 0.00000 -0.00081 -0.00080 -1.93969 D14 -3.12445 -0.00004 0.00000 -0.00470 -0.00470 -3.12915 D15 -0.45143 -0.00011 0.00000 -0.00658 -0.00658 -0.45802 D16 1.20826 -0.00009 0.00000 -0.00348 -0.00348 1.20478 D17 0.00222 0.00005 0.00000 -0.00162 -0.00162 0.00060 D18 -2.63661 0.00009 0.00000 -0.00004 -0.00005 -2.63665 D19 1.85738 0.00009 0.00000 -0.00345 -0.00345 1.85393 D20 2.64122 0.00001 0.00000 -0.00282 -0.00281 2.63841 D21 0.00239 0.00004 0.00000 -0.00124 -0.00124 0.00115 D22 -1.78681 0.00005 0.00000 -0.00465 -0.00465 -1.79145 D23 -1.84721 0.00009 0.00000 -0.00538 -0.00538 -1.85259 D24 1.79714 0.00012 0.00000 -0.00380 -0.00381 1.79334 D25 0.00794 0.00013 0.00000 -0.00721 -0.00721 0.00073 D26 1.18408 -0.00005 0.00000 0.00350 0.00350 1.18757 D27 -0.87645 0.00017 0.00000 0.00448 0.00447 -0.87198 D28 -2.98356 -0.00005 0.00000 0.00373 0.00373 -2.97983 D29 -0.92422 -0.00007 0.00000 0.00331 0.00331 -0.92090 D30 -2.98475 0.00015 0.00000 0.00430 0.00429 -2.98045 D31 1.19134 -0.00007 0.00000 0.00354 0.00355 1.19488 D32 3.12511 0.00008 0.00000 0.00547 0.00546 3.13058 D33 1.06459 0.00029 0.00000 0.00645 0.00644 1.07103 D34 -1.04252 0.00008 0.00000 0.00569 0.00569 -1.03682 D35 -1.19127 -0.00013 0.00000 0.00246 0.00246 -1.18881 D36 0.86573 0.00017 0.00000 0.00505 0.00506 0.87079 D37 2.97342 0.00001 0.00000 0.00515 0.00515 2.97857 D38 -3.13494 -0.00014 0.00000 0.00311 0.00311 -3.13183 D39 -1.07795 0.00016 0.00000 0.00570 0.00571 -1.07224 D40 1.02974 0.00001 0.00000 0.00579 0.00580 1.03554 D41 0.91642 -0.00009 0.00000 0.00311 0.00311 0.91953 D42 2.97342 0.00021 0.00000 0.00570 0.00571 2.97913 D43 -1.20207 0.00005 0.00000 0.00579 0.00579 -1.19628 D44 -1.02458 0.00003 0.00000 0.01256 0.01256 -1.01201 D45 -3.03843 -0.00001 0.00000 0.01324 0.01324 -3.02519 D46 1.14097 -0.00004 0.00000 0.01060 0.01060 1.15157 D47 0.77785 0.00011 0.00000 0.01492 0.01492 0.79277 D48 -1.23600 0.00006 0.00000 0.01560 0.01559 -1.22041 D49 2.94340 0.00004 0.00000 0.01296 0.01295 2.95635 D50 -2.75491 0.00009 0.00000 0.01709 0.01710 -2.73781 D51 1.51442 0.00004 0.00000 0.01777 0.01777 1.53219 D52 -0.58936 0.00001 0.00000 0.01513 0.01513 -0.57423 D53 -1.19824 0.00010 0.00000 0.00171 0.00172 -1.19652 D54 1.77438 0.00008 0.00000 0.00160 0.00160 1.77598 D55 -2.94842 0.00000 0.00000 -0.00056 -0.00056 -2.94898 D56 0.02420 -0.00002 0.00000 -0.00067 -0.00068 0.02352 D57 0.60378 -0.00008 0.00000 -0.00410 -0.00410 0.59968 D58 -2.70678 -0.00010 0.00000 -0.00422 -0.00422 -2.71100 D59 -1.16173 0.00001 0.00000 0.00967 0.00967 -1.15205 D60 1.00058 0.00004 0.00000 0.01078 0.01078 1.01136 D61 3.01331 0.00004 0.00000 0.01125 0.01125 3.02456 D62 -2.96767 -0.00002 0.00000 0.01073 0.01073 -2.95693 D63 -0.80536 0.00000 0.00000 0.01184 0.01184 -0.79352 D64 1.20737 0.00000 0.00000 0.01231 0.01231 1.21968 D65 0.56322 -0.00002 0.00000 0.01015 0.01015 0.57338 D66 2.72553 0.00001 0.00000 0.01126 0.01126 2.73679 D67 -1.54493 0.00001 0.00000 0.01173 0.01173 -1.53320 D68 1.19366 0.00003 0.00000 0.00276 0.00275 1.19641 D69 -1.77892 0.00004 0.00000 0.00305 0.00304 -1.77588 D70 2.94813 -0.00006 0.00000 0.00067 0.00067 2.94881 D71 -0.02444 -0.00004 0.00000 0.00096 0.00096 -0.02348 D72 -0.60053 -0.00013 0.00000 0.00094 0.00094 -0.59959 D73 2.71008 -0.00011 0.00000 0.00123 0.00123 2.71131 D74 0.01723 -0.00002 0.00000 -0.01665 -0.01665 0.00058 D75 -2.14659 -0.00006 0.00000 -0.01840 -0.01840 -2.16500 D76 2.10776 -0.00005 0.00000 -0.01877 -0.01878 2.08898 D77 2.18536 -0.00007 0.00000 -0.01912 -0.01912 2.16624 D78 0.02153 -0.00010 0.00000 -0.02087 -0.02087 0.00066 D79 -2.00730 -0.00009 0.00000 -0.02124 -0.02125 -2.02855 D80 -2.06842 -0.00005 0.00000 -0.01922 -0.01922 -2.08764 D81 2.05094 -0.00009 0.00000 -0.02098 -0.02097 2.02996 D82 0.02210 -0.00008 0.00000 -0.02135 -0.02135 0.00076 D83 0.00491 -0.00011 0.00000 -0.00478 -0.00478 0.00013 D84 -2.96843 -0.00007 0.00000 -0.00460 -0.00460 -2.97304 D85 2.97800 -0.00011 0.00000 -0.00493 -0.00493 2.97307 D86 0.00466 -0.00007 0.00000 -0.00475 -0.00475 -0.00009 Item Value Threshold Converged? Maximum Force 0.001456 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.038141 0.001800 NO RMS Displacement 0.007888 0.001200 NO Predicted change in Energy=-1.972279D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560608 -1.120941 -0.800668 2 8 0 -2.258836 0.020189 -0.356427 3 6 0 -1.556421 1.158668 -0.800851 4 8 0 -2.046736 2.238561 -0.512543 5 8 0 -2.055239 -2.198968 -0.512762 6 6 0 -0.345711 -0.688485 -1.543437 7 1 0 0.091041 -1.331486 -2.311204 8 6 0 -0.343377 0.721620 -1.544016 9 1 0 0.094621 1.362542 -2.312829 10 6 0 1.188543 1.370095 -0.149959 11 1 0 1.043139 2.456106 -0.270052 12 6 0 1.183203 -1.340915 -0.147564 13 1 0 1.033481 -2.426532 -0.265758 14 6 0 0.653764 0.777802 1.108087 15 1 0 -0.381639 1.165268 1.311045 16 1 0 1.300267 1.146450 1.953308 17 6 0 0.650361 -0.744323 1.109242 18 1 0 -0.386960 -1.126683 1.312113 19 1 0 1.294551 -1.114638 1.955487 20 6 0 2.195806 -0.686463 -0.847825 21 6 0 2.198554 0.710379 -0.849153 22 1 0 2.877996 1.264708 -1.512430 23 1 0 2.873024 -1.244679 -1.510126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409628 0.000000 3 C 2.279613 1.409622 0.000000 4 O 3.406698 2.233950 1.220532 0.000000 5 O 1.220529 2.233954 3.406690 4.437537 0.000000 6 C 1.488186 2.360352 2.330070 3.538902 2.503264 7 H 2.248109 3.342170 3.346067 4.533266 2.931456 8 C 2.330075 2.360372 1.488214 2.503293 3.538897 9 H 3.345759 3.341883 2.248017 2.931526 4.532824 10 C 3.766498 3.708004 2.828991 3.369381 4.836523 11 H 4.456042 4.104167 2.953439 3.107000 5.597192 12 C 2.829033 3.707271 3.765666 4.835117 3.370034 13 H 2.952963 4.102928 4.455062 5.595689 3.106925 14 C 3.485974 3.346942 2.945170 3.471737 4.339011 15 H 3.328069 2.759626 2.416663 2.692578 4.176756 16 H 4.572750 4.389823 3.968149 4.298319 5.341605 17 C 2.945841 3.346056 3.484210 4.336140 3.473782 18 H 2.416883 2.757401 3.324919 4.172420 2.695018 19 H 3.968420 4.388547 4.570926 5.338475 4.299898 20 C 3.781751 4.537033 4.181617 5.164043 4.524525 21 C 4.181792 4.537342 3.781949 4.524504 5.164515 22 H 5.089118 5.410380 4.492398 5.118705 6.110089 23 H 4.491740 5.409889 5.089119 6.110006 5.117927 6 7 8 9 10 6 C 0.000000 7 H 1.092551 0.000000 8 C 1.410108 2.234399 0.000000 9 H 2.234406 2.694031 1.092564 0.000000 10 C 2.921210 3.629604 2.170414 2.423784 0.000000 11 H 3.665906 4.406659 2.560049 2.503698 1.102263 12 C 2.170646 2.423684 2.921400 3.630711 2.711016 13 H 2.560359 2.504230 3.666135 4.407839 3.801556 14 C 3.190538 4.056761 2.833920 3.515285 1.489791 15 H 3.403786 4.424691 2.889578 3.660355 2.154520 16 H 4.278254 5.078233 3.887586 4.438490 2.118072 17 C 2.834075 3.515259 3.190029 4.056882 2.519125 18 H 2.889270 3.660445 3.402293 4.423614 3.294504 19 H 3.887742 4.438481 4.277988 5.078856 3.258533 20 C 2.634994 2.643401 2.985772 3.280188 2.393956 21 C 2.985320 3.278478 2.635218 2.644654 1.394353 22 H 3.769378 3.891706 3.266984 2.897824 2.172944 23 H 3.266606 2.896324 3.769976 3.893772 3.394786 11 12 13 14 15 11 H 0.000000 12 C 3.801577 0.000000 13 H 4.882649 1.102249 0.000000 14 C 2.206260 2.519112 3.507049 0.000000 15 H 2.489201 3.295030 4.170120 1.124003 0.000000 16 H 2.593191 3.257967 4.214455 1.126172 1.800462 17 C 3.507060 1.489766 2.206181 1.522130 2.179974 18 H 4.169508 2.154522 2.489365 2.179861 2.291957 19 H 4.215026 2.118118 2.592905 2.170259 2.902222 20 C 3.396793 1.394288 2.172014 2.889214 3.838340 21 C 2.172074 2.393945 3.396757 2.494336 3.395700 22 H 2.515876 3.394768 4.310647 3.471511 4.313597 23 H 4.310693 2.172862 2.515779 3.983790 4.935553 16 17 18 19 20 16 H 0.000000 17 C 2.170219 0.000000 18 H 2.902584 1.124006 0.000000 19 H 2.261097 1.126164 1.800432 0.000000 20 C 3.465243 2.494366 3.395557 2.975593 0.000000 21 C 2.975040 2.889355 3.838066 3.466110 1.396845 22 H 3.809796 3.983933 4.935253 4.493888 2.171209 23 H 4.492932 3.471552 4.313519 3.810375 1.099487 21 22 23 21 C 0.000000 22 H 1.099480 0.000000 23 H 2.171186 2.509393 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 1.425916 1.139414 -0.238118 2 8 0 2.077293 -0.000867 0.274249 3 6 0 1.424569 -1.140199 -0.238498 4 8 0 1.884705 -2.219494 0.097798 5 8 0 1.887737 2.218042 0.097999 6 6 0 0.292472 0.705481 -1.099340 7 1 0 -0.065584 1.347963 -1.907227 8 6 0 0.291940 -0.704626 -1.100014 9 1 0 -0.065674 -1.346067 -1.908939 10 6 0 -1.371702 -1.355023 0.132858 11 1 0 -1.213616 -2.440851 0.028115 12 6 0 -1.369960 1.355990 0.135511 13 1 0 -1.210436 2.441795 0.032879 14 6 0 -0.966976 -0.762105 1.438279 15 1 0 0.043221 -1.148300 1.744447 16 1 0 -1.694805 -1.131571 2.214180 17 6 0 -0.965576 0.760023 1.439620 18 1 0 0.045591 1.143655 1.745820 19 1 0 -1.692115 1.129523 2.216702 20 6 0 -2.306144 0.700310 -0.663038 21 6 0 -2.307028 -0.696534 -0.664499 22 1 0 -2.915587 -1.251682 -1.392732 23 1 0 -2.913954 1.257709 -1.390186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200592 0.8807262 0.6753422 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 470.5488809994 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002300 0.000019 -0.002067 Ang= 0.35 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) = -0.504197425502E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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 0.000022203 -0.000000293 0.000024820 2 8 -0.000009108 0.000001983 -0.000003195 3 6 0.000008014 -0.000003128 0.000017562 4 8 -0.000004463 0.000005072 -0.000001789 5 8 0.000004091 -0.000007046 0.000013042 6 6 -0.000046164 0.000040399 -0.000025841 7 1 0.000017710 -0.000005014 -0.000010295 8 6 -0.000035690 -0.000038661 -0.000010396 9 1 0.000048525 0.000001615 0.000010032 10 6 0.000013903 0.000008451 0.000000007 11 1 -0.000013126 -0.000010060 0.000026906 12 6 -0.000021927 -0.000029970 0.000031875 13 1 -0.000015965 -0.000002601 0.000019480 14 6 0.000024983 -0.000009411 -0.000025429 15 1 -0.000004355 -0.000005788 -0.000007093 16 1 -0.000005238 0.000004866 -0.000001056 17 6 -0.000007034 0.000028517 -0.000016450 18 1 -0.000006433 -0.000007341 -0.000013047 19 1 0.000001432 -0.000001189 -0.000003373 20 6 0.000032190 0.000092669 -0.000032620 21 6 -0.000008566 -0.000063207 0.000010559 22 1 -0.000000428 -0.000002635 -0.000003429 23 1 0.000005445 0.000002773 -0.000000269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092669 RMS 0.000022275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057343 RMS 0.000010871 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 9 10 11 13 16 17 20 21 22 23 32 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 --- -0.05826 0.00121 0.00379 0.00706 0.00933 Eigenvalues --- 0.01096 0.01248 0.01427 0.01821 0.01952 Eigenvalues --- 0.02244 0.02612 0.02752 0.02822 0.03142 Eigenvalues --- 0.03341 0.03466 0.03532 0.03635 0.03725 Eigenvalues --- 0.03790 0.04060 0.04173 0.04224 0.06119 Eigenvalues --- 0.06381 0.06739 0.06956 0.07269 0.08370 Eigenvalues --- 0.08458 0.10096 0.10138 0.11099 0.11137 Eigenvalues --- 0.12292 0.14500 0.15942 0.16843 0.23834 Eigenvalues --- 0.28754 0.29036 0.30511 0.30671 0.32096 Eigenvalues --- 0.32141 0.32236 0.32727 0.33148 0.34521 Eigenvalues --- 0.35845 0.36584 0.36841 0.37253 0.37457 Eigenvalues --- 0.39909 0.40688 0.45952 0.47461 0.59661 Eigenvalues --- 0.71879 1.18722 1.19430 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D20 D57 1 0.57215 0.54445 -0.14544 0.13464 -0.13234 R8 D72 D15 D52 D65 1 -0.13152 0.12673 0.12564 0.12524 -0.12192 RFO step: Lambda0=1.029493962D-09 Lambda=-2.42149059D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083688 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66381 0.00000 0.00000 0.00000 0.00000 2.66381 R2 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R3 2.81226 0.00000 0.00000 0.00000 0.00000 2.81226 R4 2.66380 0.00000 0.00000 0.00002 0.00002 2.66382 R5 2.30647 0.00001 0.00000 0.00001 0.00001 2.30648 R6 2.81232 0.00001 0.00000 -0.00008 -0.00008 2.81223 R7 2.06462 0.00002 0.00000 0.00003 0.00003 2.06466 R8 2.66472 -0.00003 0.00000 0.00001 0.00001 2.66473 R9 4.10193 -0.00001 0.00000 -0.00076 -0.00076 4.10116 R10 2.06465 0.00001 0.00000 0.00002 0.00002 2.06466 R11 4.10149 -0.00001 0.00000 0.00016 0.00016 4.10164 R12 2.08298 -0.00001 0.00000 -0.00002 -0.00002 2.08295 R13 2.81530 -0.00003 0.00000 -0.00017 -0.00017 2.81513 R14 2.63495 0.00000 0.00000 0.00007 0.00007 2.63502 R15 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08294 R16 2.81525 -0.00003 0.00000 0.00005 0.00005 2.81530 R17 2.63482 0.00005 0.00000 0.00025 0.00025 2.63507 R18 2.12406 0.00000 0.00000 0.00003 0.00003 2.12409 R19 2.12816 0.00000 0.00000 0.00000 0.00000 2.12815 R20 2.87641 -0.00002 0.00000 -0.00010 -0.00010 2.87631 R21 2.12406 0.00001 0.00000 0.00002 0.00002 2.12408 R22 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R23 2.63965 -0.00006 0.00000 -0.00010 -0.00010 2.63956 R24 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R25 2.07772 0.00000 0.00000 0.00002 0.00002 2.07773 A1 2.02632 0.00000 0.00000 -0.00002 -0.00002 2.02630 A2 1.90331 0.00000 0.00000 0.00001 0.00001 1.90331 A3 2.35355 0.00000 0.00000 0.00001 0.00001 2.35356 A4 1.88350 -0.00001 0.00000 0.00000 0.00000 1.88350 A5 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A6 1.90331 0.00000 0.00000 -0.00002 -0.00002 1.90329 A7 2.35355 0.00000 0.00000 0.00003 0.00003 2.35358 A8 2.10141 0.00001 0.00000 0.00014 0.00014 2.10155 A9 1.86727 0.00001 0.00000 -0.00003 -0.00003 1.86724 A10 1.73828 -0.00002 0.00000 -0.00018 -0.00018 1.73810 A11 2.19886 0.00000 0.00000 -0.00022 -0.00022 2.19864 A12 1.56423 0.00000 0.00000 0.00028 0.00028 1.56451 A13 1.87514 -0.00001 0.00000 0.00010 0.00010 1.87524 A14 1.86724 0.00000 0.00000 0.00004 0.00004 1.86728 A15 2.10120 0.00001 0.00000 0.00039 0.00039 2.10159 A16 1.73841 -0.00001 0.00000 -0.00035 -0.00035 1.73805 A17 2.19885 0.00000 0.00000 -0.00013 -0.00013 2.19872 A18 1.87516 0.00001 0.00000 -0.00001 -0.00001 1.87515 A19 1.56454 -0.00001 0.00000 -0.00021 -0.00021 1.56433 A20 1.70246 0.00001 0.00000 0.00011 0.00011 1.70257 A21 1.74187 -0.00002 0.00000 -0.00014 -0.00014 1.74172 A22 1.61864 0.00001 0.00000 -0.00027 -0.00027 1.61837 A23 2.02234 -0.00001 0.00000 -0.00030 -0.00030 2.02204 A24 2.10259 0.00001 0.00000 0.00035 0.00035 2.10293 A25 2.08904 0.00000 0.00000 0.00009 0.00009 2.08913 A26 1.70258 0.00000 0.00000 -0.00003 -0.00003 1.70256 A27 1.74185 -0.00001 0.00000 0.00010 0.00010 1.74195 A28 1.61830 0.00001 0.00000 0.00022 0.00022 1.61852 A29 2.02227 -0.00001 0.00000 -0.00014 -0.00014 2.02213 A30 2.10261 0.00001 0.00000 0.00031 0.00031 2.10291 A31 2.08919 -0.00001 0.00000 -0.00028 -0.00028 2.08891 A32 1.92420 0.00000 0.00000 -0.00005 -0.00005 1.92415 A33 1.87294 0.00000 0.00000 0.00011 0.00011 1.87305 A34 1.98123 0.00001 0.00000 0.00005 0.00005 1.98129 A35 1.85507 0.00000 0.00000 -0.00008 -0.00008 1.85499 A36 1.92040 0.00000 0.00000 -0.00005 -0.00005 1.92035 A37 1.90504 0.00000 0.00000 0.00001 0.00001 1.90506 A38 1.98124 0.00000 0.00000 0.00007 0.00007 1.98132 A39 1.92423 -0.00001 0.00000 -0.00016 -0.00016 1.92407 A40 1.87304 0.00000 0.00000 -0.00010 -0.00010 1.87293 A41 1.92024 0.00001 0.00000 0.00013 0.00013 1.92037 A42 1.90511 0.00000 0.00000 -0.00006 -0.00006 1.90505 A43 1.85503 0.00000 0.00000 0.00011 0.00011 1.85514 A44 2.06154 -0.00001 0.00000 -0.00003 -0.00003 2.06152 A45 2.10779 0.00001 0.00000 0.00000 0.00000 2.10778 A46 2.10125 0.00000 0.00000 0.00003 0.00004 2.10128 A47 2.06148 0.00001 0.00000 0.00008 0.00008 2.06157 A48 2.10783 0.00000 0.00000 -0.00004 -0.00004 2.10779 A49 2.10129 -0.00001 0.00000 -0.00007 -0.00007 2.10122 D1 -3.12252 -0.00001 0.00000 -0.00022 -0.00022 -3.12275 D2 0.01655 -0.00001 0.00000 -0.00012 -0.00012 0.01643 D3 -2.68216 -0.00001 0.00000 0.00086 0.00087 -2.68130 D4 -0.01058 0.00001 0.00000 0.00059 0.00059 -0.00998 D5 1.93862 0.00000 0.00000 0.00062 0.00062 1.93923 D6 0.45624 0.00000 0.00000 0.00099 0.00099 0.45724 D7 3.12783 0.00001 0.00000 0.00072 0.00072 3.12855 D8 -1.20617 0.00000 0.00000 0.00074 0.00074 -1.20542 D9 3.12314 0.00001 0.00000 -0.00040 -0.00039 3.12275 D10 -0.01617 0.00000 0.00000 -0.00037 -0.00037 -0.01655 D11 0.00956 0.00001 0.00000 0.00075 0.00075 0.01030 D12 2.68069 0.00002 0.00000 0.00125 0.00125 2.68195 D13 -1.93969 0.00000 0.00000 0.00088 0.00088 -1.93881 D14 -3.12915 0.00000 0.00000 0.00077 0.00077 -3.12838 D15 -0.45802 0.00001 0.00000 0.00128 0.00128 -0.45673 D16 1.20478 0.00000 0.00000 0.00091 0.00091 1.20569 D17 0.00060 -0.00001 0.00000 -0.00079 -0.00079 -0.00019 D18 -2.63665 -0.00003 0.00000 -0.00152 -0.00152 -2.63817 D19 1.85393 -0.00002 0.00000 -0.00118 -0.00118 1.85275 D20 2.63841 0.00001 0.00000 -0.00096 -0.00096 2.63745 D21 0.00115 0.00000 0.00000 -0.00168 -0.00168 -0.00053 D22 -1.79145 0.00000 0.00000 -0.00134 -0.00134 -1.79279 D23 -1.85259 0.00001 0.00000 -0.00061 -0.00061 -1.85320 D24 1.79334 0.00000 0.00000 -0.00134 -0.00134 1.79200 D25 0.00073 0.00000 0.00000 -0.00100 -0.00100 -0.00026 D26 1.18757 -0.00001 0.00000 0.00062 0.00062 1.18819 D27 -0.87198 0.00000 0.00000 0.00075 0.00075 -0.87123 D28 -2.97983 0.00001 0.00000 0.00097 0.00097 -2.97886 D29 -0.92090 -0.00001 0.00000 0.00044 0.00044 -0.92046 D30 -2.98045 0.00000 0.00000 0.00057 0.00057 -2.97988 D31 1.19488 0.00000 0.00000 0.00079 0.00079 1.19567 D32 3.13058 -0.00001 0.00000 0.00054 0.00054 3.13112 D33 1.07103 0.00000 0.00000 0.00067 0.00067 1.07170 D34 -1.03682 0.00001 0.00000 0.00089 0.00089 -1.03593 D35 -1.18881 0.00001 0.00000 0.00105 0.00105 -1.18776 D36 0.87079 -0.00001 0.00000 0.00073 0.00073 0.87151 D37 2.97857 0.00000 0.00000 0.00073 0.00073 2.97930 D38 -3.13183 0.00001 0.00000 0.00115 0.00115 -3.13069 D39 -1.07224 0.00000 0.00000 0.00082 0.00082 -1.07141 D40 1.03554 0.00000 0.00000 0.00083 0.00083 1.03637 D41 0.91953 0.00002 0.00000 0.00137 0.00137 0.92090 D42 2.97913 0.00000 0.00000 0.00105 0.00105 2.98017 D43 -1.19628 0.00000 0.00000 0.00105 0.00105 -1.19523 D44 -1.01201 0.00001 0.00000 0.00059 0.00059 -1.01142 D45 -3.02519 0.00001 0.00000 0.00065 0.00065 -3.02454 D46 1.15157 0.00000 0.00000 0.00053 0.00053 1.15210 D47 0.79277 0.00000 0.00000 0.00055 0.00055 0.79332 D48 -1.22041 0.00000 0.00000 0.00061 0.00061 -1.21980 D49 2.95635 0.00000 0.00000 0.00049 0.00049 2.95684 D50 -2.73781 0.00001 0.00000 0.00097 0.00097 -2.73684 D51 1.53219 0.00001 0.00000 0.00104 0.00104 1.53323 D52 -0.57423 0.00000 0.00000 0.00091 0.00091 -0.57332 D53 -1.19652 0.00001 0.00000 0.00017 0.00017 -1.19635 D54 1.77598 0.00001 0.00000 -0.00002 -0.00002 1.77596 D55 -2.94898 0.00000 0.00000 0.00015 0.00015 -2.94883 D56 0.02352 0.00000 0.00000 -0.00004 -0.00004 0.02348 D57 0.59968 -0.00001 0.00000 -0.00015 -0.00015 0.59953 D58 -2.71100 -0.00001 0.00000 -0.00034 -0.00034 -2.71134 D59 -1.15205 -0.00001 0.00000 0.00065 0.00065 -1.15140 D60 1.01136 0.00000 0.00000 0.00076 0.00076 1.01212 D61 3.02456 -0.00001 0.00000 0.00075 0.00075 3.02531 D62 -2.95693 0.00000 0.00000 0.00067 0.00067 -2.95626 D63 -0.79352 0.00000 0.00000 0.00078 0.00078 -0.79275 D64 1.21968 0.00000 0.00000 0.00077 0.00077 1.22045 D65 0.57338 -0.00001 0.00000 0.00090 0.00090 0.57427 D66 2.73679 0.00000 0.00000 0.00100 0.00100 2.73779 D67 -1.53320 -0.00001 0.00000 0.00100 0.00100 -1.53220 D68 1.19641 0.00000 0.00000 0.00008 0.00008 1.19649 D69 -1.77588 -0.00001 0.00000 0.00004 0.00004 -1.77583 D70 2.94881 0.00000 0.00000 0.00023 0.00023 2.94904 D71 -0.02348 0.00000 0.00000 0.00019 0.00019 -0.02329 D72 -0.59959 0.00001 0.00000 -0.00011 -0.00011 -0.59970 D73 2.71131 0.00001 0.00000 -0.00015 -0.00015 2.71116 D74 0.00058 0.00000 0.00000 -0.00122 -0.00122 -0.00064 D75 -2.16500 0.00001 0.00000 -0.00117 -0.00117 -2.16617 D76 2.08898 0.00000 0.00000 -0.00135 -0.00135 2.08764 D77 2.16624 0.00000 0.00000 -0.00129 -0.00129 2.16495 D78 0.00066 0.00000 0.00000 -0.00124 -0.00124 -0.00058 D79 -2.02855 0.00000 0.00000 -0.00141 -0.00141 -2.02996 D80 -2.08764 0.00000 0.00000 -0.00141 -0.00141 -2.08905 D81 2.02996 0.00000 0.00000 -0.00136 -0.00136 2.02861 D82 0.00076 0.00000 0.00000 -0.00153 -0.00153 -0.00077 D83 0.00013 0.00000 0.00000 -0.00020 -0.00020 -0.00007 D84 -2.97304 0.00000 0.00000 -0.00001 -0.00001 -2.97304 D85 2.97307 0.00000 0.00000 -0.00016 -0.00016 2.97291 D86 -0.00009 0.00000 0.00000 0.00003 0.00003 -0.00006 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004492 0.001800 NO RMS Displacement 0.000837 0.001200 YES Predicted change in Energy=-1.205585D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560419 -1.120376 -0.799549 2 8 0 -2.258414 0.021162 -0.355992 3 6 0 -1.556063 1.159240 -0.801579 4 8 0 -2.046439 2.239393 -0.514338 5 8 0 -2.054919 -2.198133 -0.510386 6 6 0 -0.345835 -0.688613 -1.543230 7 1 0 0.090201 -1.331849 -2.311231 8 6 0 -0.343071 0.721499 -1.544332 9 1 0 0.095864 1.361891 -2.313064 10 6 0 1.188322 1.370037 -0.149596 11 1 0 1.042571 2.456047 -0.269160 12 6 0 1.183153 -1.341070 -0.148079 13 1 0 1.033349 -2.426666 -0.266333 14 6 0 0.653139 0.777313 1.107969 15 1 0 -0.382683 1.164085 1.310213 16 1 0 1.298707 1.146332 1.953738 17 6 0 0.650675 -0.744763 1.109046 18 1 0 -0.386260 -1.127917 1.312433 19 1 0 1.295699 -1.114663 1.954841 20 6 0 2.195810 -0.686230 -0.848159 21 6 0 2.198476 0.710559 -0.848888 22 1 0 2.877906 1.265152 -1.511969 23 1 0 2.873054 -1.244156 -1.510678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409628 0.000000 3 C 2.279621 1.409633 0.000000 4 O 3.406701 2.233955 1.220535 0.000000 5 O 1.220535 2.233946 3.406699 4.437536 0.000000 6 C 1.488185 2.360354 2.330077 3.538911 2.503275 7 H 2.248210 3.342094 3.345857 4.532971 2.931729 8 C 2.330051 2.360331 1.488170 2.503268 3.538886 9 H 3.345990 3.342202 2.248226 2.931704 4.533132 10 C 3.765657 3.707028 2.828634 3.369347 4.835351 11 H 4.455073 4.102769 2.952640 3.106289 5.595894 12 C 2.828481 3.707194 3.765889 4.835713 3.369115 13 H 2.952684 4.103121 4.455363 5.596312 3.106314 14 C 3.484206 3.345458 2.944965 3.472360 4.336580 15 H 3.325195 2.756969 2.415887 2.693206 4.173183 16 H 4.570903 4.387935 3.967575 4.298393 5.338928 17 C 2.944954 3.346009 3.485026 4.337625 3.472043 18 H 2.416439 2.758439 3.326947 4.175173 2.693037 19 H 3.967885 4.388823 4.571765 5.340077 4.298592 20 C 3.781548 4.536821 4.181445 5.164047 4.524228 21 C 4.181393 4.536748 3.781550 4.524219 5.163956 22 H 5.088910 5.409767 4.491765 5.117966 6.109850 23 H 4.491848 5.409833 5.088832 6.109763 5.118160 6 7 8 9 10 6 C 0.000000 7 H 1.092569 0.000000 8 C 1.410115 2.234300 0.000000 9 H 2.234347 2.693747 1.092573 0.000000 10 C 2.921283 3.630251 2.170497 2.423660 0.000000 11 H 3.666035 4.407405 2.560220 2.504192 1.102251 12 C 2.170242 2.423604 2.921142 3.629787 2.711112 13 H 2.559969 2.503949 3.665891 4.406943 3.801657 14 C 3.189944 4.056648 2.833770 3.515075 1.489702 15 H 3.402349 4.423592 2.888923 3.660092 2.154418 16 H 4.277888 5.078566 3.887469 4.438344 2.118075 17 C 2.833858 3.515266 3.190277 4.056679 2.519052 18 H 2.889539 3.660539 3.403427 4.424457 3.294938 19 H 3.887499 4.438442 4.277998 5.078182 3.257900 20 C 2.634974 2.644049 2.985344 3.278799 2.394004 21 C 2.985517 3.279436 2.635000 2.643675 1.394392 22 H 3.769705 3.892882 3.266695 2.896699 2.172960 23 H 3.266639 2.897040 3.769402 3.892054 3.394830 11 12 13 14 15 11 H 0.000000 12 C 3.801647 0.000000 13 H 4.882723 1.102245 0.000000 14 C 2.205967 2.519150 3.506956 0.000000 15 H 2.488963 3.294580 4.169429 1.124021 0.000000 16 H 2.592728 3.258551 4.214907 1.126170 1.800420 17 C 3.506882 1.489790 2.206105 1.522078 2.179908 18 H 4.169868 2.154435 2.488884 2.179922 2.292006 19 H 4.214288 2.118065 2.593028 2.170172 2.902620 20 C 3.396926 1.394418 2.172315 2.889330 3.838081 21 C 2.172309 2.393991 3.396921 2.494355 3.395553 22 H 2.516199 3.394816 4.310860 3.471549 4.313510 23 H 4.310863 2.172978 2.516195 3.983926 4.935268 16 17 18 19 20 16 H 0.000000 17 C 2.170182 0.000000 18 H 2.902171 1.124015 0.000000 19 H 2.260997 1.126167 1.800514 0.000000 20 C 3.466079 2.494297 3.395635 2.974989 0.000000 21 C 2.975600 2.889144 3.838250 3.465160 1.396792 22 H 3.810396 3.983721 4.935465 4.492846 2.171126 23 H 4.493905 3.471499 4.313536 3.809808 1.099487 21 22 23 21 C 0.000000 22 H 1.099488 0.000000 23 H 2.171160 2.509313 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 1.424766 1.139948 -0.238414 2 8 0 2.076961 0.000275 0.274262 3 6 0 1.425238 -1.139673 -0.238421 4 8 0 1.886448 -2.218537 0.097801 5 8 0 1.885530 2.218999 0.097817 6 6 0 0.291932 0.704971 -1.099910 7 1 0 -0.066022 1.346617 -1.908530 8 6 0 0.292140 -0.705144 -1.099769 9 1 0 -0.066035 -1.347129 -1.908028 10 6 0 -1.370340 -1.355713 0.134725 11 1 0 -1.211120 -2.441516 0.031579 12 6 0 -1.370823 1.355399 0.133841 13 1 0 -1.212086 2.441207 0.030071 14 6 0 -0.965430 -0.760768 1.439064 15 1 0 0.045606 -1.145172 1.744782 16 1 0 -1.691970 -1.130420 2.216081 17 6 0 -0.966159 0.761310 1.438747 18 1 0 0.044315 1.146834 1.744888 19 1 0 -1.693653 1.130576 2.215050 20 6 0 -2.306683 0.697811 -0.663747 21 6 0 -2.306442 -0.698981 -0.663239 22 1 0 -2.914682 -1.255584 -1.390639 23 1 0 -2.915050 1.253728 -1.391563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200665 0.8809083 0.6754456 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 470.5638998405 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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000353 -0.000054 -0.000351 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) = -0.504198119094E-01 A.U. after 11 cycles NFock= 10 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 -0.000014188 -0.000010978 -0.000002510 2 8 -0.000010913 -0.000000591 -0.000008926 3 6 0.000004366 0.000007397 0.000011717 4 8 0.000000036 0.000002890 0.000002524 5 8 0.000002937 -0.000004182 0.000006765 6 6 -0.000000288 0.000002524 0.000003787 7 1 0.000012769 -0.000013238 0.000003767 8 6 0.000001571 0.000013465 -0.000007644 9 1 0.000000841 0.000004664 0.000000764 10 6 0.000006966 -0.000014841 -0.000055632 11 1 0.000014009 -0.000001001 -0.000005768 12 6 0.000015070 0.000053524 -0.000014974 13 1 0.000007756 0.000002545 0.000001734 14 6 -0.000004263 -0.000016329 0.000038278 15 1 -0.000001494 -0.000003907 0.000003485 16 1 0.000001819 0.000004365 0.000000307 17 6 0.000004776 -0.000022345 -0.000012532 18 1 -0.000000070 0.000007211 0.000006086 19 1 -0.000007061 -0.000007665 0.000003564 20 6 -0.000027872 0.000020803 0.000011021 21 6 -0.000012478 -0.000028410 0.000003102 22 1 0.000002231 0.000002179 0.000005624 23 1 0.000003479 0.000001920 0.000005460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055632 RMS 0.000014001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037692 RMS 0.000007173 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 9 10 11 13 16 17 20 21 22 23 32 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 --- -0.05825 0.00064 0.00384 0.00753 0.00942 Eigenvalues --- 0.01097 0.01232 0.01421 0.01837 0.01970 Eigenvalues --- 0.02242 0.02612 0.02732 0.02827 0.03147 Eigenvalues --- 0.03341 0.03443 0.03533 0.03646 0.03725 Eigenvalues --- 0.03790 0.04070 0.04151 0.04225 0.06127 Eigenvalues --- 0.06365 0.06737 0.06957 0.07275 0.08369 Eigenvalues --- 0.08468 0.10098 0.10140 0.11141 0.11160 Eigenvalues --- 0.12318 0.14502 0.15947 0.16847 0.23855 Eigenvalues --- 0.28824 0.29039 0.30519 0.30683 0.32096 Eigenvalues --- 0.32141 0.32237 0.32730 0.33185 0.34556 Eigenvalues --- 0.35860 0.36590 0.36853 0.37332 0.37483 Eigenvalues --- 0.39916 0.40688 0.46067 0.47550 0.59698 Eigenvalues --- 0.71883 1.18722 1.19430 Eigenvectors required to have negative eigenvalues: R11 R9 D18 D20 D57 1 0.57165 0.54457 -0.14325 0.13512 -0.13281 R8 D72 D52 D65 D15 1 -0.13063 0.12799 0.12481 -0.12396 0.12288 RFO step: Lambda0=5.727355916D-10 Lambda=-8.03742227D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030468 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66381 0.00001 0.00000 0.00001 0.00001 2.66382 R2 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R3 2.81226 0.00001 0.00000 0.00003 0.00003 2.81229 R4 2.66382 0.00001 0.00000 -0.00001 -0.00001 2.66381 R5 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R6 2.81223 0.00001 0.00000 0.00006 0.00006 2.81229 R7 2.06466 0.00001 0.00000 0.00002 0.00002 2.06467 R8 2.66473 0.00001 0.00000 -0.00001 -0.00001 2.66472 R9 4.10116 0.00000 0.00000 0.00041 0.00041 4.10157 R10 2.06466 0.00000 0.00000 0.00000 0.00000 2.06466 R11 4.10164 -0.00001 0.00000 -0.00022 -0.00022 4.10142 R12 2.08295 0.00000 0.00000 0.00001 0.00001 2.08296 R13 2.81513 0.00004 0.00000 0.00017 0.00017 2.81530 R14 2.63502 -0.00002 0.00000 -0.00002 -0.00002 2.63499 R15 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R16 2.81530 -0.00001 0.00000 -0.00004 -0.00004 2.81525 R17 2.63507 -0.00003 0.00000 -0.00015 -0.00015 2.63492 R18 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12409 R19 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12814 R20 2.87631 -0.00001 0.00000 0.00003 0.00003 2.87634 R21 2.12408 0.00000 0.00000 -0.00001 -0.00001 2.12407 R22 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R23 2.63956 -0.00004 0.00000 -0.00006 -0.00006 2.63950 R24 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R25 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07773 A1 2.02630 0.00000 0.00000 0.00000 0.00000 2.02631 A2 1.90331 -0.00001 0.00000 -0.00001 -0.00001 1.90331 A3 2.35356 0.00000 0.00000 0.00000 0.00000 2.35357 A4 1.88350 0.00000 0.00000 0.00001 0.00001 1.88351 A5 2.02631 0.00000 0.00000 0.00001 0.00001 2.02632 A6 1.90329 0.00000 0.00000 0.00000 0.00000 1.90329 A7 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35356 A8 2.10155 0.00000 0.00000 -0.00010 -0.00010 2.10145 A9 1.86724 0.00000 0.00000 0.00001 0.00001 1.86725 A10 1.73810 0.00001 0.00000 0.00035 0.00035 1.73845 A11 2.19864 0.00000 0.00000 0.00022 0.00022 2.19886 A12 1.56451 -0.00001 0.00000 -0.00056 -0.00056 1.56395 A13 1.87524 0.00000 0.00000 0.00001 0.00001 1.87525 A14 1.86728 0.00000 0.00000 -0.00001 -0.00001 1.86727 A15 2.10159 0.00000 0.00000 -0.00011 -0.00011 2.10148 A16 1.73805 0.00001 0.00000 0.00001 0.00001 1.73806 A17 2.19872 0.00000 0.00000 0.00013 0.00013 2.19885 A18 1.87515 -0.00001 0.00000 -0.00011 -0.00011 1.87504 A19 1.56433 0.00000 0.00000 0.00008 0.00008 1.56442 A20 1.70257 0.00000 0.00000 0.00004 0.00004 1.70262 A21 1.74172 0.00001 0.00000 0.00012 0.00012 1.74185 A22 1.61837 0.00000 0.00000 0.00012 0.00012 1.61849 A23 2.02204 0.00000 0.00000 0.00006 0.00006 2.02210 A24 2.10293 0.00000 0.00000 -0.00022 -0.00022 2.10272 A25 2.08913 0.00000 0.00000 0.00004 0.00004 2.08917 A26 1.70256 0.00000 0.00000 0.00005 0.00005 1.70260 A27 1.74195 0.00001 0.00000 -0.00015 -0.00015 1.74179 A28 1.61852 0.00000 0.00000 0.00012 0.00012 1.61864 A29 2.02213 -0.00001 0.00000 0.00003 0.00003 2.02216 A30 2.10291 0.00000 0.00000 -0.00019 -0.00019 2.10272 A31 2.08891 0.00001 0.00000 0.00015 0.00015 2.08906 A32 1.92415 0.00001 0.00000 0.00002 0.00002 1.92417 A33 1.87305 0.00000 0.00000 -0.00002 -0.00002 1.87303 A34 1.98129 -0.00001 0.00000 -0.00005 -0.00005 1.98124 A35 1.85499 0.00000 0.00000 0.00001 0.00001 1.85500 A36 1.92035 0.00000 0.00000 -0.00007 -0.00007 1.92028 A37 1.90506 0.00000 0.00000 0.00012 0.00012 1.90518 A38 1.98132 -0.00001 0.00000 -0.00011 -0.00011 1.98121 A39 1.92407 0.00001 0.00000 0.00015 0.00015 1.92422 A40 1.87293 0.00000 0.00000 0.00004 0.00004 1.87297 A41 1.92037 0.00000 0.00000 -0.00007 -0.00007 1.92031 A42 1.90505 0.00000 0.00000 0.00010 0.00010 1.90515 A43 1.85514 0.00000 0.00000 -0.00010 -0.00010 1.85503 A44 2.06152 0.00001 0.00000 -0.00001 -0.00001 2.06151 A45 2.10778 0.00000 0.00000 0.00003 0.00003 2.10781 A46 2.10128 -0.00001 0.00000 0.00001 0.00001 2.10129 A47 2.06157 0.00000 0.00000 -0.00008 -0.00008 2.06149 A48 2.10779 0.00000 0.00000 0.00000 0.00000 2.10779 A49 2.10122 0.00000 0.00000 0.00010 0.00010 2.10133 D1 -3.12275 -0.00001 0.00000 -0.00053 -0.00053 -3.12327 D2 0.01643 0.00000 0.00000 -0.00042 -0.00042 0.01601 D3 -2.68130 0.00000 0.00000 -0.00006 -0.00006 -2.68135 D4 -0.00998 0.00000 0.00000 0.00026 0.00026 -0.00972 D5 1.93923 0.00000 0.00000 0.00041 0.00041 1.93965 D6 0.45724 0.00000 0.00000 0.00008 0.00008 0.45731 D7 3.12855 0.00000 0.00000 0.00039 0.00039 3.12894 D8 -1.20542 0.00000 0.00000 0.00055 0.00055 -1.20488 D9 3.12275 0.00000 0.00000 0.00041 0.00041 3.12315 D10 -0.01655 0.00001 0.00000 0.00042 0.00042 -0.01612 D11 0.01030 -0.00001 0.00000 -0.00026 -0.00026 0.01004 D12 2.68195 0.00000 0.00000 -0.00022 -0.00022 2.68173 D13 -1.93881 0.00000 0.00000 -0.00014 -0.00014 -1.93895 D14 -3.12838 0.00000 0.00000 -0.00024 -0.00024 -3.12862 D15 -0.45673 0.00000 0.00000 -0.00020 -0.00020 -0.45693 D16 1.20569 0.00000 0.00000 -0.00012 -0.00012 1.20557 D17 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D18 -2.63817 0.00000 0.00000 0.00004 0.00004 -2.63813 D19 1.85275 0.00001 0.00000 -0.00004 -0.00004 1.85271 D20 2.63745 0.00001 0.00000 0.00022 0.00022 2.63768 D21 -0.00053 0.00000 0.00000 0.00026 0.00026 -0.00027 D22 -1.79279 0.00001 0.00000 0.00018 0.00018 -1.79261 D23 -1.85320 0.00000 0.00000 -0.00040 -0.00040 -1.85360 D24 1.79200 -0.00001 0.00000 -0.00036 -0.00036 1.79164 D25 -0.00026 0.00000 0.00000 -0.00044 -0.00044 -0.00070 D26 1.18819 0.00000 0.00000 0.00038 0.00038 1.18858 D27 -0.87123 0.00001 0.00000 0.00038 0.00038 -0.87085 D28 -2.97886 0.00000 0.00000 0.00022 0.00022 -2.97864 D29 -0.92046 0.00000 0.00000 0.00056 0.00056 -0.91990 D30 -2.97988 0.00001 0.00000 0.00056 0.00056 -2.97933 D31 1.19567 0.00000 0.00000 0.00040 0.00040 1.19607 D32 3.13112 0.00001 0.00000 0.00054 0.00054 3.13166 D33 1.07170 0.00001 0.00000 0.00054 0.00054 1.07223 D34 -1.03593 0.00000 0.00000 0.00038 0.00038 -1.03556 D35 -1.18776 -0.00001 0.00000 0.00016 0.00016 -1.18760 D36 0.87151 0.00000 0.00000 0.00027 0.00027 0.87178 D37 2.97930 0.00000 0.00000 0.00035 0.00035 2.97965 D38 -3.13069 -0.00001 0.00000 0.00020 0.00020 -3.13048 D39 -1.07141 0.00000 0.00000 0.00031 0.00031 -1.07110 D40 1.03637 0.00000 0.00000 0.00040 0.00040 1.03677 D41 0.92090 -0.00001 0.00000 0.00006 0.00006 0.92096 D42 2.98017 0.00000 0.00000 0.00017 0.00017 2.98034 D43 -1.19523 0.00000 0.00000 0.00025 0.00025 -1.19497 D44 -1.01142 0.00000 0.00000 0.00030 0.00030 -1.01113 D45 -3.02454 0.00000 0.00000 0.00029 0.00029 -3.02425 D46 1.15210 0.00000 0.00000 0.00019 0.00019 1.15229 D47 0.79332 0.00001 0.00000 0.00043 0.00043 0.79375 D48 -1.21980 0.00000 0.00000 0.00042 0.00042 -1.21938 D49 2.95684 0.00000 0.00000 0.00032 0.00032 2.95716 D50 -2.73684 0.00000 0.00000 0.00007 0.00007 -2.73677 D51 1.53323 0.00000 0.00000 0.00006 0.00006 1.53329 D52 -0.57332 0.00000 0.00000 -0.00004 -0.00004 -0.57335 D53 -1.19635 -0.00001 0.00000 -0.00013 -0.00013 -1.19648 D54 1.77596 0.00000 0.00000 0.00008 0.00008 1.77604 D55 -2.94883 0.00000 0.00000 -0.00022 -0.00022 -2.94905 D56 0.02348 0.00000 0.00000 -0.00001 -0.00001 0.02347 D57 0.59953 0.00000 0.00000 0.00010 0.00010 0.59963 D58 -2.71134 0.00001 0.00000 0.00030 0.00030 -2.71104 D59 -1.15140 -0.00001 0.00000 0.00000 0.00000 -1.15140 D60 1.01212 -0.00001 0.00000 -0.00006 -0.00006 1.01206 D61 3.02531 -0.00001 0.00000 -0.00008 -0.00008 3.02523 D62 -2.95626 -0.00001 0.00000 0.00002 0.00002 -2.95624 D63 -0.79275 -0.00001 0.00000 -0.00004 -0.00004 -0.79278 D64 1.22045 -0.00001 0.00000 -0.00006 -0.00006 1.22039 D65 0.57427 0.00000 0.00000 0.00009 0.00009 0.57437 D66 2.73779 0.00000 0.00000 0.00004 0.00004 2.73783 D67 -1.53220 0.00000 0.00000 0.00001 0.00001 -1.53219 D68 1.19649 0.00001 0.00000 -0.00014 -0.00014 1.19636 D69 -1.77583 0.00000 0.00000 -0.00035 -0.00035 -1.77619 D70 2.94904 0.00000 0.00000 -0.00004 -0.00004 2.94900 D71 -0.02329 0.00000 0.00000 -0.00026 -0.00026 -0.02354 D72 -0.59970 -0.00001 0.00000 -0.00006 -0.00006 -0.59976 D73 2.71116 -0.00001 0.00000 -0.00028 -0.00028 2.71088 D74 -0.00064 0.00000 0.00000 -0.00003 -0.00003 -0.00067 D75 -2.16617 0.00000 0.00000 -0.00009 -0.00009 -2.16626 D76 2.08764 0.00000 0.00000 0.00001 0.00001 2.08765 D77 2.16495 0.00000 0.00000 -0.00010 -0.00010 2.16485 D78 -0.00058 0.00000 0.00000 -0.00016 -0.00016 -0.00074 D79 -2.02996 0.00000 0.00000 -0.00005 -0.00005 -2.03001 D80 -2.08905 0.00001 0.00000 -0.00006 -0.00006 -2.08910 D81 2.02861 0.00000 0.00000 -0.00011 -0.00011 2.02849 D82 -0.00077 0.00000 0.00000 -0.00001 -0.00001 -0.00078 D83 -0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00016 D84 -2.97304 0.00000 0.00000 -0.00028 -0.00028 -2.97332 D85 2.97291 0.00000 0.00000 0.00014 0.00014 2.97305 D86 -0.00006 0.00000 0.00000 -0.00006 -0.00006 -0.00012 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001130 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-3.990153D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2205 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4882 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4096 -DE/DX = 0.0 ! ! R5 R(3,4) 1.2205 -DE/DX = 0.0 ! ! R6 R(3,8) 1.4882 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0926 -DE/DX = 0.0 ! ! R8 R(6,8) 1.4101 -DE/DX = 0.0 ! ! R9 R(6,12) 2.1702 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0926 -DE/DX = 0.0 ! ! R11 R(8,10) 2.1705 -DE/DX = 0.0 ! ! R12 R(10,11) 1.1023 -DE/DX = 0.0 ! ! R13 R(10,14) 1.4897 -DE/DX = 0.0 ! ! R14 R(10,21) 1.3944 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1022 -DE/DX = 0.0 ! ! R16 R(12,17) 1.4898 -DE/DX = 0.0 ! ! R17 R(12,20) 1.3944 -DE/DX = 0.0 ! ! R18 R(14,15) 1.124 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1262 -DE/DX = 0.0 ! ! R20 R(14,17) 1.5221 -DE/DX = 0.0 ! ! R21 R(17,18) 1.124 -DE/DX = 0.0 ! ! R22 R(17,19) 1.1262 -DE/DX = 0.0 ! ! R23 R(20,21) 1.3968 -DE/DX = 0.0 ! ! R24 R(20,23) 1.0995 -DE/DX = 0.0 ! ! R25 R(21,22) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,5) 116.0987 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.0518 -DE/DX = 0.0 ! ! A3 A(5,1,6) 134.8493 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9164 -DE/DX = 0.0 ! ! A5 A(2,3,4) 116.099 -DE/DX = 0.0 ! ! A6 A(2,3,8) 109.0507 -DE/DX = 0.0 ! ! A7 A(4,3,8) 134.85 -DE/DX = 0.0 ! ! A8 A(1,6,7) 120.4099 -DE/DX = 0.0 ! ! A9 A(1,6,8) 106.9847 -DE/DX = 0.0 ! ! A10 A(1,6,12) 99.5859 -DE/DX = 0.0 ! ! A11 A(7,6,8) 125.9731 -DE/DX = 0.0 ! ! A12 A(7,6,12) 89.6399 -DE/DX = 0.0 ! ! A13 A(8,6,12) 107.4431 -DE/DX = 0.0 ! ! A14 A(3,8,6) 106.9872 -DE/DX = 0.0 ! ! A15 A(3,8,9) 120.4123 -DE/DX = 0.0 ! ! A16 A(3,8,10) 99.5831 -DE/DX = 0.0 ! ! A17 A(6,8,9) 125.9775 -DE/DX = 0.0 ! ! A18 A(6,8,10) 107.4382 -DE/DX = 0.0 ! ! A19 A(9,8,10) 89.6298 -DE/DX = 0.0 ! ! A20 A(8,10,11) 97.5503 -DE/DX = 0.0 ! ! A21 A(8,10,14) 99.7935 -DE/DX = 0.0 ! ! A22 A(8,10,21) 92.7256 -DE/DX = 0.0 ! ! A23 A(11,10,14) 115.8543 -DE/DX = 0.0 ! ! A24 A(11,10,21) 120.4891 -DE/DX = 0.0 ! ! A25 A(14,10,21) 119.6985 -DE/DX = 0.0 ! ! A26 A(6,12,13) 97.5492 -DE/DX = 0.0 ! ! A27 A(6,12,17) 99.8061 -DE/DX = 0.0 ! ! A28 A(6,12,20) 92.7344 -DE/DX = 0.0 ! ! A29 A(13,12,17) 115.8598 -DE/DX = 0.0 ! ! A30 A(13,12,20) 120.488 -DE/DX = 0.0 ! ! A31 A(17,12,20) 119.686 -DE/DX = 0.0 ! ! A32 A(10,14,15) 110.2457 -DE/DX = 0.0 ! ! A33 A(10,14,16) 107.3176 -DE/DX = 0.0 ! ! A34 A(10,14,17) 113.5194 -DE/DX = 0.0 ! ! A35 A(15,14,16) 106.2829 -DE/DX = 0.0 ! ! A36 A(15,14,17) 110.0279 -DE/DX = 0.0 ! ! A37 A(16,14,17) 109.1518 -DE/DX = 0.0 ! ! A38 A(12,17,14) 113.5211 -DE/DX = 0.0 ! ! A39 A(12,17,18) 110.2413 -DE/DX = 0.0 ! ! A40 A(12,17,19) 107.3112 -DE/DX = 0.0 ! ! A41 A(14,17,18) 110.0293 -DE/DX = 0.0 ! ! A42 A(14,17,19) 109.1512 -DE/DX = 0.0 ! ! A43 A(18,17,19) 106.2915 -DE/DX = 0.0 ! ! A44 A(12,20,21) 118.1162 -DE/DX = 0.0 ! ! A45 A(12,20,23) 120.7671 -DE/DX = 0.0 ! ! A46 A(21,20,23) 120.3945 -DE/DX = 0.0 ! ! A47 A(10,21,20) 118.119 -DE/DX = 0.0 ! ! A48 A(10,21,22) 120.7675 -DE/DX = 0.0 ! ! A49 A(20,21,22) 120.3913 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -178.9201 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 0.9413 -DE/DX = 0.0 ! ! D3 D(2,1,6,7) -153.6269 -DE/DX = 0.0 ! ! D4 D(2,1,6,8) -0.572 -DE/DX = 0.0 ! ! D5 D(2,1,6,12) 111.1098 -DE/DX = 0.0 ! ! D6 D(5,1,6,7) 26.1977 -DE/DX = 0.0 ! ! D7 D(5,1,6,8) 179.2525 -DE/DX = 0.0 ! ! D8 D(5,1,6,12) -69.0656 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 178.9201 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -0.9481 -DE/DX = 0.0 ! ! D11 D(2,3,8,6) 0.5904 -DE/DX = 0.0 ! ! D12 D(2,3,8,9) 153.6642 -DE/DX = 0.0 ! ! D13 D(2,3,8,10) -111.0857 -DE/DX = 0.0 ! ! D14 D(4,3,8,6) -179.2427 -DE/DX = 0.0 ! ! D15 D(4,3,8,9) -26.169 -DE/DX = 0.0 ! ! D16 D(4,3,8,10) 69.0812 -DE/DX = 0.0 ! ! D17 D(1,6,8,3) -0.0109 -DE/DX = 0.0 ! ! D18 D(1,6,8,9) -151.1562 -DE/DX = 0.0 ! ! D19 D(1,6,8,10) 106.1548 -DE/DX = 0.0 ! ! D20 D(7,6,8,3) 151.115 -DE/DX = 0.0 ! ! D21 D(7,6,8,9) -0.0303 -DE/DX = 0.0 ! ! D22 D(7,6,8,10) -102.7193 -DE/DX = 0.0 ! ! D23 D(12,6,8,3) -106.1806 -DE/DX = 0.0 ! ! D24 D(12,6,8,9) 102.674 -DE/DX = 0.0 ! ! D25 D(12,6,8,10) -0.015 -DE/DX = 0.0 ! ! D26 D(1,6,12,13) 68.0785 -DE/DX = 0.0 ! ! D27 D(1,6,12,17) -49.9177 -DE/DX = 0.0 ! ! D28 D(1,6,12,20) -170.6759 -DE/DX = 0.0 ! ! D29 D(7,6,12,13) -52.7386 -DE/DX = 0.0 ! ! D30 D(7,6,12,17) -170.7348 -DE/DX = 0.0 ! ! D31 D(7,6,12,20) 68.507 -DE/DX = 0.0 ! ! D32 D(8,6,12,13) 179.3998 -DE/DX = 0.0 ! ! D33 D(8,6,12,17) 61.4037 -DE/DX = 0.0 ! ! D34 D(8,6,12,20) -59.3546 -DE/DX = 0.0 ! ! D35 D(3,8,10,11) -68.0536 -DE/DX = 0.0 ! ! D36 D(3,8,10,14) 49.9341 -DE/DX = 0.0 ! ! D37 D(3,8,10,21) 170.7011 -DE/DX = 0.0 ! ! D38 D(6,8,10,11) -179.3751 -DE/DX = 0.0 ! ! D39 D(6,8,10,14) -61.3874 -DE/DX = 0.0 ! ! D40 D(6,8,10,21) 59.3797 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) 52.7637 -DE/DX = 0.0 ! ! D42 D(9,8,10,14) 170.7514 -DE/DX = 0.0 ! ! D43 D(9,8,10,21) -68.4816 -DE/DX = 0.0 ! ! D44 D(8,10,14,15) -57.9503 -DE/DX = 0.0 ! ! D45 D(8,10,14,16) -173.2934 -DE/DX = 0.0 ! ! D46 D(8,10,14,17) 66.0104 -DE/DX = 0.0 ! ! D47 D(11,10,14,15) 45.4537 -DE/DX = 0.0 ! ! D48 D(11,10,14,16) -69.8893 -DE/DX = 0.0 ! ! D49 D(11,10,14,17) 169.4144 -DE/DX = 0.0 ! ! D50 D(21,10,14,15) -156.8093 -DE/DX = 0.0 ! ! D51 D(21,10,14,16) 87.8476 -DE/DX = 0.0 ! ! D52 D(21,10,14,17) -32.8486 -DE/DX = 0.0 ! ! D53 D(8,10,21,20) -68.546 -DE/DX = 0.0 ! ! D54 D(8,10,21,22) 101.7548 -DE/DX = 0.0 ! ! D55 D(11,10,21,20) -168.9556 -DE/DX = 0.0 ! ! D56 D(11,10,21,22) 1.3453 -DE/DX = 0.0 ! ! D57 D(14,10,21,20) 34.3507 -DE/DX = 0.0 ! ! D58 D(14,10,21,22) -155.3485 -DE/DX = 0.0 ! ! D59 D(6,12,17,14) -65.9703 -DE/DX = 0.0 ! ! D60 D(6,12,17,18) 57.9902 -DE/DX = 0.0 ! ! D61 D(6,12,17,19) 173.3376 -DE/DX = 0.0 ! ! D62 D(13,12,17,14) -169.3815 -DE/DX = 0.0 ! ! D63 D(13,12,17,18) -45.4211 -DE/DX = 0.0 ! ! D64 D(13,12,17,19) 69.9264 -DE/DX = 0.0 ! ! D65 D(20,12,17,14) 32.9034 -DE/DX = 0.0 ! ! D66 D(20,12,17,18) 156.8639 -DE/DX = 0.0 ! ! D67 D(20,12,17,19) -87.7887 -DE/DX = 0.0 ! ! D68 D(6,12,20,21) 68.5541 -DE/DX = 0.0 ! ! D69 D(6,12,20,23) -101.7477 -DE/DX = 0.0 ! ! D70 D(13,12,20,21) 168.9675 -DE/DX = 0.0 ! ! D71 D(13,12,20,23) -1.3342 -DE/DX = 0.0 ! ! D72 D(17,12,20,21) -34.3603 -DE/DX = 0.0 ! ! D73 D(17,12,20,23) 155.3379 -DE/DX = 0.0 ! ! D74 D(10,14,17,12) -0.0367 -DE/DX = 0.0 ! ! D75 D(10,14,17,18) -124.1123 -DE/DX = 0.0 ! ! D76 D(10,14,17,19) 119.6128 -DE/DX = 0.0 ! ! D77 D(15,14,17,12) 124.0423 -DE/DX = 0.0 ! ! D78 D(15,14,17,18) -0.0333 -DE/DX = 0.0 ! ! D79 D(15,14,17,19) -116.3082 -DE/DX = 0.0 ! ! D80 D(16,14,17,12) -119.6937 -DE/DX = 0.0 ! ! D81 D(16,14,17,18) 116.2307 -DE/DX = 0.0 ! ! D82 D(16,14,17,19) -0.0442 -DE/DX = 0.0 ! ! D83 D(12,20,21,10) -0.004 -DE/DX = 0.0 ! ! D84 D(12,20,21,22) -170.3428 -DE/DX = 0.0 ! ! D85 D(23,20,21,10) 170.3353 -DE/DX = 0.0 ! ! D86 D(23,20,21,22) -0.0035 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560419 -1.120376 -0.799549 2 8 0 -2.258414 0.021162 -0.355992 3 6 0 -1.556063 1.159240 -0.801579 4 8 0 -2.046439 2.239393 -0.514338 5 8 0 -2.054919 -2.198133 -0.510386 6 6 0 -0.345835 -0.688613 -1.543230 7 1 0 0.090201 -1.331849 -2.311231 8 6 0 -0.343071 0.721499 -1.544332 9 1 0 0.095864 1.361891 -2.313064 10 6 0 1.188322 1.370037 -0.149596 11 1 0 1.042571 2.456047 -0.269160 12 6 0 1.183153 -1.341070 -0.148079 13 1 0 1.033349 -2.426666 -0.266333 14 6 0 0.653139 0.777313 1.107969 15 1 0 -0.382683 1.164085 1.310213 16 1 0 1.298707 1.146332 1.953738 17 6 0 0.650675 -0.744763 1.109046 18 1 0 -0.386260 -1.127917 1.312433 19 1 0 1.295699 -1.114663 1.954841 20 6 0 2.195810 -0.686230 -0.848159 21 6 0 2.198476 0.710559 -0.848888 22 1 0 2.877906 1.265152 -1.511969 23 1 0 2.873054 -1.244156 -1.510678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409628 0.000000 3 C 2.279621 1.409633 0.000000 4 O 3.406701 2.233955 1.220535 0.000000 5 O 1.220535 2.233946 3.406699 4.437536 0.000000 6 C 1.488185 2.360354 2.330077 3.538911 2.503275 7 H 2.248210 3.342094 3.345857 4.532971 2.931729 8 C 2.330051 2.360331 1.488170 2.503268 3.538886 9 H 3.345990 3.342202 2.248226 2.931704 4.533132 10 C 3.765657 3.707028 2.828634 3.369347 4.835351 11 H 4.455073 4.102769 2.952640 3.106289 5.595894 12 C 2.828481 3.707194 3.765889 4.835713 3.369115 13 H 2.952684 4.103121 4.455363 5.596312 3.106314 14 C 3.484206 3.345458 2.944965 3.472360 4.336580 15 H 3.325195 2.756969 2.415887 2.693206 4.173183 16 H 4.570903 4.387935 3.967575 4.298393 5.338928 17 C 2.944954 3.346009 3.485026 4.337625 3.472043 18 H 2.416439 2.758439 3.326947 4.175173 2.693037 19 H 3.967885 4.388823 4.571765 5.340077 4.298592 20 C 3.781548 4.536821 4.181445 5.164047 4.524228 21 C 4.181393 4.536748 3.781550 4.524219 5.163956 22 H 5.088910 5.409767 4.491765 5.117966 6.109850 23 H 4.491848 5.409833 5.088832 6.109763 5.118160 6 7 8 9 10 6 C 0.000000 7 H 1.092569 0.000000 8 C 1.410115 2.234300 0.000000 9 H 2.234347 2.693747 1.092573 0.000000 10 C 2.921283 3.630251 2.170497 2.423660 0.000000 11 H 3.666035 4.407405 2.560220 2.504192 1.102251 12 C 2.170242 2.423604 2.921142 3.629787 2.711112 13 H 2.559969 2.503949 3.665891 4.406943 3.801657 14 C 3.189944 4.056648 2.833770 3.515075 1.489702 15 H 3.402349 4.423592 2.888923 3.660092 2.154418 16 H 4.277888 5.078566 3.887469 4.438344 2.118075 17 C 2.833858 3.515266 3.190277 4.056679 2.519052 18 H 2.889539 3.660539 3.403427 4.424457 3.294938 19 H 3.887499 4.438442 4.277998 5.078182 3.257900 20 C 2.634974 2.644049 2.985344 3.278799 2.394004 21 C 2.985517 3.279436 2.635000 2.643675 1.394392 22 H 3.769705 3.892882 3.266695 2.896699 2.172960 23 H 3.266639 2.897040 3.769402 3.892054 3.394830 11 12 13 14 15 11 H 0.000000 12 C 3.801647 0.000000 13 H 4.882723 1.102245 0.000000 14 C 2.205967 2.519150 3.506956 0.000000 15 H 2.488963 3.294580 4.169429 1.124021 0.000000 16 H 2.592728 3.258551 4.214907 1.126170 1.800420 17 C 3.506882 1.489790 2.206105 1.522078 2.179908 18 H 4.169868 2.154435 2.488884 2.179922 2.292006 19 H 4.214288 2.118065 2.593028 2.170172 2.902620 20 C 3.396926 1.394418 2.172315 2.889330 3.838081 21 C 2.172309 2.393991 3.396921 2.494355 3.395553 22 H 2.516199 3.394816 4.310860 3.471549 4.313510 23 H 4.310863 2.172978 2.516195 3.983926 4.935268 16 17 18 19 20 16 H 0.000000 17 C 2.170182 0.000000 18 H 2.902171 1.124015 0.000000 19 H 2.260997 1.126167 1.800514 0.000000 20 C 3.466079 2.494297 3.395635 2.974989 0.000000 21 C 2.975600 2.889144 3.838250 3.465160 1.396792 22 H 3.810396 3.983721 4.935465 4.492846 2.171126 23 H 4.493905 3.471499 4.313536 3.809808 1.099487 21 22 23 21 C 0.000000 22 H 1.099488 0.000000 23 H 2.171160 2.509313 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 1.424766 1.139948 -0.238414 2 8 0 2.076961 0.000275 0.274262 3 6 0 1.425238 -1.139673 -0.238421 4 8 0 1.886448 -2.218537 0.097801 5 8 0 1.885530 2.218999 0.097817 6 6 0 0.291932 0.704971 -1.099910 7 1 0 -0.066022 1.346617 -1.908530 8 6 0 0.292140 -0.705144 -1.099769 9 1 0 -0.066035 -1.347129 -1.908028 10 6 0 -1.370340 -1.355713 0.134725 11 1 0 -1.211120 -2.441516 0.031579 12 6 0 -1.370823 1.355399 0.133841 13 1 0 -1.212086 2.441207 0.030071 14 6 0 -0.965430 -0.760768 1.439064 15 1 0 0.045606 -1.145172 1.744782 16 1 0 -1.691970 -1.130420 2.216081 17 6 0 -0.966159 0.761310 1.438747 18 1 0 0.044315 1.146834 1.744888 19 1 0 -1.693653 1.130576 2.215050 20 6 0 -2.306683 0.697811 -0.663747 21 6 0 -2.306442 -0.698981 -0.663239 22 1 0 -2.914682 -1.255584 -1.390639 23 1 0 -2.915050 1.253728 -1.391563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200665 0.8809083 0.6754456 ********************************************************************** 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 -- -1.55557 -1.45666 -1.44457 -1.36911 -1.23239 Alpha occ. eigenvalues -- -1.19011 -1.18109 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66425 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55533 -0.54827 -0.54275 -0.52984 -0.52325 Alpha occ. eigenvalues -- -0.48020 -0.46964 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36668 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06309 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10607 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677304 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.264536 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.677294 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.263266 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.263264 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205149 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 O 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829393 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.205273 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.829384 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080661 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861874 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080708 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 O 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861870 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.151530 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.892499 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.897095 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.151520 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892495 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 0.897109 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.148956 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.148973 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859925 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859924 Mulliken charges: 1 1 C 0.322696 2 O -0.264536 3 C 0.322706 4 O -0.263266 5 O -0.263264 6 C -0.205149 7 H 0.170607 8 C -0.205273 9 H 0.170616 10 C -0.080661 11 H 0.138126 12 C -0.080708 13 H 0.138130 14 C -0.151530 15 H 0.107501 16 H 0.102905 17 C -0.151520 18 H 0.107505 19 H 0.102891 20 C -0.148956 21 C -0.148973 22 H 0.140075 23 H 0.140076 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322696 2 O -0.264536 3 C 0.322706 4 O -0.263266 5 O -0.263264 6 C -0.034542 8 C -0.034656 10 C 0.057465 12 C 0.057422 14 C 0.058876 17 C 0.058876 20 C -0.008879 21 C -0.008898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2719 Y= -0.0007 Z= -1.7786 Tot= 5.5639 N-N= 4.705638998405D+02 E-N=-8.432792196920D+02 KE=-4.715054604937D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RAM1|ZDO|C10H10O3|LH2213|26-Jan-201 6|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-1.5604186519,-1.1203760284,-0 .7995493996|O,-2.2584140841,0.0211620038,-0.3559919086|C,-1.5560634821 ,1.1592395735,-0.8015789496|O,-2.046438609,2.2393930957,-0.5143384447| O,-2.0549186978,-2.1981326874,-0.5103855029|C,-0.3458349646,-0.6886126 271,-1.5432297969|H,0.0902013646,-1.3318489714,-2.3112311835|C,-0.3430 71209,0.7214988835,-1.5443318861|H,0.0958644972,1.3618909595,-2.313064 0523|C,1.1883224311,1.3700370877,-0.1495957672|H,1.0425713338,2.456047 367,-0.2691599251|C,1.1831533,-1.341069597,-0.1480787273|H,1.033349241 5,-2.4266657496,-0.2663327529|C,0.6531393329,0.7773127237,1.1079692097 |H,-0.3826832396,1.1640848873,1.3102129281|H,1.2987068412,1.1463320263 ,1.9537383895|C,0.6506754483,-0.7447631351,1.1090455739|H,-0.386260424 4,-1.1279174077,1.3124333005|H,1.295699268,-1.1146625064,1.9548408887| C,2.195810326,-0.6862302334,-0.848158762|C,2.1984758489,0.7105594758,- 0.8488875473|H,2.8779056657,1.2651517069,-1.5119692849|H,2.8730535333, -1.2441560471,-1.5106778895||Version=EM64W-G09RevD.01|State=1-A|HF=-0. 0504198|RMSD=6.616e-009|RMSF=1.400e-005|Dipole=2.1339546,-0.004662,-0. 4877887|PG=C01 [X(C10H10O3)]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 2 minutes 2.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 26 13:36:53 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=2,75=-5,116=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: "H:\Transition structures experiment\TDAC(iii)-exo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5604186519,-1.1203760284,-0.7995493996 O,0,-2.2584140841,0.0211620038,-0.3559919086 C,0,-1.5560634821,1.1592395735,-0.8015789496 O,0,-2.046438609,2.2393930957,-0.5143384447 O,0,-2.0549186978,-2.1981326874,-0.5103855029 C,0,-0.3458349646,-0.6886126271,-1.5432297969 H,0,0.0902013646,-1.3318489714,-2.3112311835 C,0,-0.343071209,0.7214988835,-1.5443318861 H,0,0.0958644972,1.3618909595,-2.3130640523 C,0,1.1883224311,1.3700370877,-0.1495957672 H,0,1.0425713338,2.456047367,-0.2691599251 C,0,1.1831533,-1.341069597,-0.1480787273 H,0,1.0333492415,-2.4266657496,-0.2663327529 C,0,0.6531393329,0.7773127237,1.1079692097 H,0,-0.3826832396,1.1640848873,1.3102129281 H,0,1.2987068412,1.1463320263,1.9537383895 C,0,0.6506754483,-0.7447631351,1.1090455739 H,0,-0.3862604244,-1.1279174077,1.3124333005 H,0,1.295699268,-1.1146625064,1.9548408887 C,0,2.195810326,-0.6862302334,-0.848158762 C,0,2.1984758489,0.7105594758,-0.8488875473 H,0,2.8779056657,1.2651517069,-1.5119692849 H,0,2.8730535333,-1.2441560471,-1.5106778895 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.2205 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4882 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4096 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.2205 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.4882 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0926 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.4101 calculate D2E/DX2 analytically ! ! R9 R(6,12) 2.1702 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0926 calculate D2E/DX2 analytically ! ! R11 R(8,10) 2.1705 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.1023 calculate D2E/DX2 analytically ! ! R13 R(10,14) 1.4897 calculate D2E/DX2 analytically ! ! R14 R(10,21) 1.3944 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1022 calculate D2E/DX2 analytically ! ! R16 R(12,17) 1.4898 calculate D2E/DX2 analytically ! ! R17 R(12,20) 1.3944 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.124 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.1262 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.5221 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.124 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.1262 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.3968 calculate D2E/DX2 analytically ! ! R24 R(20,23) 1.0995 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.0995 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 116.0987 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 109.0518 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 134.8493 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.9164 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 116.099 calculate D2E/DX2 analytically ! ! A6 A(2,3,8) 109.0507 calculate D2E/DX2 analytically ! ! A7 A(4,3,8) 134.85 calculate D2E/DX2 analytically ! ! A8 A(1,6,7) 120.4099 calculate D2E/DX2 analytically ! ! A9 A(1,6,8) 106.9847 calculate D2E/DX2 analytically ! ! A10 A(1,6,12) 99.5859 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 125.9731 calculate D2E/DX2 analytically ! ! A12 A(7,6,12) 89.6399 calculate D2E/DX2 analytically ! ! A13 A(8,6,12) 107.4431 calculate D2E/DX2 analytically ! ! A14 A(3,8,6) 106.9872 calculate D2E/DX2 analytically ! ! A15 A(3,8,9) 120.4123 calculate D2E/DX2 analytically ! ! A16 A(3,8,10) 99.5831 calculate D2E/DX2 analytically ! ! A17 A(6,8,9) 125.9775 calculate D2E/DX2 analytically ! ! A18 A(6,8,10) 107.4382 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 89.6298 calculate D2E/DX2 analytically ! ! A20 A(8,10,11) 97.5503 calculate D2E/DX2 analytically ! ! A21 A(8,10,14) 99.7935 calculate D2E/DX2 analytically ! ! A22 A(8,10,21) 92.7256 calculate D2E/DX2 analytically ! ! A23 A(11,10,14) 115.8543 calculate D2E/DX2 analytically ! ! A24 A(11,10,21) 120.4891 calculate D2E/DX2 analytically ! ! A25 A(14,10,21) 119.6985 calculate D2E/DX2 analytically ! ! A26 A(6,12,13) 97.5492 calculate D2E/DX2 analytically ! ! A27 A(6,12,17) 99.8061 calculate D2E/DX2 analytically ! ! A28 A(6,12,20) 92.7344 calculate D2E/DX2 analytically ! ! A29 A(13,12,17) 115.8598 calculate D2E/DX2 analytically ! ! A30 A(13,12,20) 120.488 calculate D2E/DX2 analytically ! ! A31 A(17,12,20) 119.686 calculate D2E/DX2 analytically ! ! A32 A(10,14,15) 110.2457 calculate D2E/DX2 analytically ! ! A33 A(10,14,16) 107.3176 calculate D2E/DX2 analytically ! ! A34 A(10,14,17) 113.5194 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 106.2829 calculate D2E/DX2 analytically ! ! A36 A(15,14,17) 110.0279 calculate D2E/DX2 analytically ! ! A37 A(16,14,17) 109.1518 calculate D2E/DX2 analytically ! ! A38 A(12,17,14) 113.5211 calculate D2E/DX2 analytically ! ! A39 A(12,17,18) 110.2413 calculate D2E/DX2 analytically ! ! A40 A(12,17,19) 107.3112 calculate D2E/DX2 analytically ! ! A41 A(14,17,18) 110.0293 calculate D2E/DX2 analytically ! ! A42 A(14,17,19) 109.1512 calculate D2E/DX2 analytically ! ! A43 A(18,17,19) 106.2915 calculate D2E/DX2 analytically ! ! A44 A(12,20,21) 118.1162 calculate D2E/DX2 analytically ! ! A45 A(12,20,23) 120.7671 calculate D2E/DX2 analytically ! ! A46 A(21,20,23) 120.3945 calculate D2E/DX2 analytically ! ! A47 A(10,21,20) 118.119 calculate D2E/DX2 analytically ! ! A48 A(10,21,22) 120.7675 calculate D2E/DX2 analytically ! ! A49 A(20,21,22) 120.3913 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -178.9201 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,3) 0.9413 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,7) -153.6269 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,8) -0.572 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,12) 111.1098 calculate D2E/DX2 analytically ! ! D6 D(5,1,6,7) 26.1977 calculate D2E/DX2 analytically ! ! D7 D(5,1,6,8) 179.2525 calculate D2E/DX2 analytically ! ! D8 D(5,1,6,12) -69.0656 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 178.9201 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -0.9481 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,6) 0.5904 calculate D2E/DX2 analytically ! ! D12 D(2,3,8,9) 153.6642 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,10) -111.0857 calculate D2E/DX2 analytically ! ! D14 D(4,3,8,6) -179.2427 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,9) -26.169 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,10) 69.0812 calculate D2E/DX2 analytically ! ! D17 D(1,6,8,3) -0.0109 calculate D2E/DX2 analytically ! ! D18 D(1,6,8,9) -151.1562 calculate D2E/DX2 analytically ! ! D19 D(1,6,8,10) 106.1548 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,3) 151.115 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,9) -0.0303 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,10) -102.7193 calculate D2E/DX2 analytically ! ! D23 D(12,6,8,3) -106.1806 calculate D2E/DX2 analytically ! ! D24 D(12,6,8,9) 102.674 calculate D2E/DX2 analytically ! ! D25 D(12,6,8,10) -0.015 calculate D2E/DX2 analytically ! ! D26 D(1,6,12,13) 68.0785 calculate D2E/DX2 analytically ! ! D27 D(1,6,12,17) -49.9177 calculate D2E/DX2 analytically ! ! D28 D(1,6,12,20) -170.6759 calculate D2E/DX2 analytically ! ! D29 D(7,6,12,13) -52.7386 calculate D2E/DX2 analytically ! ! D30 D(7,6,12,17) -170.7348 calculate D2E/DX2 analytically ! ! D31 D(7,6,12,20) 68.507 calculate D2E/DX2 analytically ! ! D32 D(8,6,12,13) 179.3998 calculate D2E/DX2 analytically ! ! D33 D(8,6,12,17) 61.4037 calculate D2E/DX2 analytically ! ! D34 D(8,6,12,20) -59.3546 calculate D2E/DX2 analytically ! ! D35 D(3,8,10,11) -68.0536 calculate D2E/DX2 analytically ! ! D36 D(3,8,10,14) 49.9341 calculate D2E/DX2 analytically ! ! D37 D(3,8,10,21) 170.7011 calculate D2E/DX2 analytically ! ! D38 D(6,8,10,11) -179.3751 calculate D2E/DX2 analytically ! ! D39 D(6,8,10,14) -61.3874 calculate D2E/DX2 analytically ! ! D40 D(6,8,10,21) 59.3797 calculate D2E/DX2 analytically ! ! D41 D(9,8,10,11) 52.7637 calculate D2E/DX2 analytically ! ! D42 D(9,8,10,14) 170.7514 calculate D2E/DX2 analytically ! ! D43 D(9,8,10,21) -68.4816 calculate D2E/DX2 analytically ! ! D44 D(8,10,14,15) -57.9503 calculate D2E/DX2 analytically ! ! D45 D(8,10,14,16) -173.2934 calculate D2E/DX2 analytically ! ! D46 D(8,10,14,17) 66.0104 calculate D2E/DX2 analytically ! ! D47 D(11,10,14,15) 45.4537 calculate D2E/DX2 analytically ! ! D48 D(11,10,14,16) -69.8893 calculate D2E/DX2 analytically ! ! D49 D(11,10,14,17) 169.4144 calculate D2E/DX2 analytically ! ! D50 D(21,10,14,15) -156.8093 calculate D2E/DX2 analytically ! ! D51 D(21,10,14,16) 87.8476 calculate D2E/DX2 analytically ! ! D52 D(21,10,14,17) -32.8486 calculate D2E/DX2 analytically ! ! D53 D(8,10,21,20) -68.546 calculate D2E/DX2 analytically ! ! D54 D(8,10,21,22) 101.7548 calculate D2E/DX2 analytically ! ! D55 D(11,10,21,20) -168.9556 calculate D2E/DX2 analytically ! ! D56 D(11,10,21,22) 1.3453 calculate D2E/DX2 analytically ! ! D57 D(14,10,21,20) 34.3507 calculate D2E/DX2 analytically ! ! D58 D(14,10,21,22) -155.3485 calculate D2E/DX2 analytically ! ! D59 D(6,12,17,14) -65.9703 calculate D2E/DX2 analytically ! ! D60 D(6,12,17,18) 57.9902 calculate D2E/DX2 analytically ! ! D61 D(6,12,17,19) 173.3376 calculate D2E/DX2 analytically ! ! D62 D(13,12,17,14) -169.3815 calculate D2E/DX2 analytically ! ! D63 D(13,12,17,18) -45.4211 calculate D2E/DX2 analytically ! ! D64 D(13,12,17,19) 69.9264 calculate D2E/DX2 analytically ! ! D65 D(20,12,17,14) 32.9034 calculate D2E/DX2 analytically ! ! D66 D(20,12,17,18) 156.8639 calculate D2E/DX2 analytically ! ! D67 D(20,12,17,19) -87.7887 calculate D2E/DX2 analytically ! ! D68 D(6,12,20,21) 68.5541 calculate D2E/DX2 analytically ! ! D69 D(6,12,20,23) -101.7477 calculate D2E/DX2 analytically ! ! D70 D(13,12,20,21) 168.9675 calculate D2E/DX2 analytically ! ! D71 D(13,12,20,23) -1.3342 calculate D2E/DX2 analytically ! ! D72 D(17,12,20,21) -34.3603 calculate D2E/DX2 analytically ! ! D73 D(17,12,20,23) 155.3379 calculate D2E/DX2 analytically ! ! D74 D(10,14,17,12) -0.0367 calculate D2E/DX2 analytically ! ! D75 D(10,14,17,18) -124.1123 calculate D2E/DX2 analytically ! ! D76 D(10,14,17,19) 119.6128 calculate D2E/DX2 analytically ! ! D77 D(15,14,17,12) 124.0423 calculate D2E/DX2 analytically ! ! D78 D(15,14,17,18) -0.0333 calculate D2E/DX2 analytically ! ! D79 D(15,14,17,19) -116.3082 calculate D2E/DX2 analytically ! ! D80 D(16,14,17,12) -119.6937 calculate D2E/DX2 analytically ! ! D81 D(16,14,17,18) 116.2307 calculate D2E/DX2 analytically ! ! D82 D(16,14,17,19) -0.0442 calculate D2E/DX2 analytically ! ! D83 D(12,20,21,10) -0.004 calculate D2E/DX2 analytically ! ! D84 D(12,20,21,22) -170.3428 calculate D2E/DX2 analytically ! ! D85 D(23,20,21,10) 170.3353 calculate D2E/DX2 analytically ! ! D86 D(23,20,21,22) -0.0035 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.560419 -1.120376 -0.799549 2 8 0 -2.258414 0.021162 -0.355992 3 6 0 -1.556063 1.159240 -0.801579 4 8 0 -2.046439 2.239393 -0.514338 5 8 0 -2.054919 -2.198133 -0.510386 6 6 0 -0.345835 -0.688613 -1.543230 7 1 0 0.090201 -1.331849 -2.311231 8 6 0 -0.343071 0.721499 -1.544332 9 1 0 0.095864 1.361891 -2.313064 10 6 0 1.188322 1.370037 -0.149596 11 1 0 1.042571 2.456047 -0.269160 12 6 0 1.183153 -1.341070 -0.148079 13 1 0 1.033349 -2.426666 -0.266333 14 6 0 0.653139 0.777313 1.107969 15 1 0 -0.382683 1.164085 1.310213 16 1 0 1.298707 1.146332 1.953738 17 6 0 0.650675 -0.744763 1.109046 18 1 0 -0.386260 -1.127917 1.312433 19 1 0 1.295699 -1.114663 1.954841 20 6 0 2.195810 -0.686230 -0.848159 21 6 0 2.198476 0.710559 -0.848888 22 1 0 2.877906 1.265152 -1.511969 23 1 0 2.873054 -1.244156 -1.510678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409628 0.000000 3 C 2.279621 1.409633 0.000000 4 O 3.406701 2.233955 1.220535 0.000000 5 O 1.220535 2.233946 3.406699 4.437536 0.000000 6 C 1.488185 2.360354 2.330077 3.538911 2.503275 7 H 2.248210 3.342094 3.345857 4.532971 2.931729 8 C 2.330051 2.360331 1.488170 2.503268 3.538886 9 H 3.345990 3.342202 2.248226 2.931704 4.533132 10 C 3.765657 3.707028 2.828634 3.369347 4.835351 11 H 4.455073 4.102769 2.952640 3.106289 5.595894 12 C 2.828481 3.707194 3.765889 4.835713 3.369115 13 H 2.952684 4.103121 4.455363 5.596312 3.106314 14 C 3.484206 3.345458 2.944965 3.472360 4.336580 15 H 3.325195 2.756969 2.415887 2.693206 4.173183 16 H 4.570903 4.387935 3.967575 4.298393 5.338928 17 C 2.944954 3.346009 3.485026 4.337625 3.472043 18 H 2.416439 2.758439 3.326947 4.175173 2.693037 19 H 3.967885 4.388823 4.571765 5.340077 4.298592 20 C 3.781548 4.536821 4.181445 5.164047 4.524228 21 C 4.181393 4.536748 3.781550 4.524219 5.163956 22 H 5.088910 5.409767 4.491765 5.117966 6.109850 23 H 4.491848 5.409833 5.088832 6.109763 5.118160 6 7 8 9 10 6 C 0.000000 7 H 1.092569 0.000000 8 C 1.410115 2.234300 0.000000 9 H 2.234347 2.693747 1.092573 0.000000 10 C 2.921283 3.630251 2.170497 2.423660 0.000000 11 H 3.666035 4.407405 2.560220 2.504192 1.102251 12 C 2.170242 2.423604 2.921142 3.629787 2.711112 13 H 2.559969 2.503949 3.665891 4.406943 3.801657 14 C 3.189944 4.056648 2.833770 3.515075 1.489702 15 H 3.402349 4.423592 2.888923 3.660092 2.154418 16 H 4.277888 5.078566 3.887469 4.438344 2.118075 17 C 2.833858 3.515266 3.190277 4.056679 2.519052 18 H 2.889539 3.660539 3.403427 4.424457 3.294938 19 H 3.887499 4.438442 4.277998 5.078182 3.257900 20 C 2.634974 2.644049 2.985344 3.278799 2.394004 21 C 2.985517 3.279436 2.635000 2.643675 1.394392 22 H 3.769705 3.892882 3.266695 2.896699 2.172960 23 H 3.266639 2.897040 3.769402 3.892054 3.394830 11 12 13 14 15 11 H 0.000000 12 C 3.801647 0.000000 13 H 4.882723 1.102245 0.000000 14 C 2.205967 2.519150 3.506956 0.000000 15 H 2.488963 3.294580 4.169429 1.124021 0.000000 16 H 2.592728 3.258551 4.214907 1.126170 1.800420 17 C 3.506882 1.489790 2.206105 1.522078 2.179908 18 H 4.169868 2.154435 2.488884 2.179922 2.292006 19 H 4.214288 2.118065 2.593028 2.170172 2.902620 20 C 3.396926 1.394418 2.172315 2.889330 3.838081 21 C 2.172309 2.393991 3.396921 2.494355 3.395553 22 H 2.516199 3.394816 4.310860 3.471549 4.313510 23 H 4.310863 2.172978 2.516195 3.983926 4.935268 16 17 18 19 20 16 H 0.000000 17 C 2.170182 0.000000 18 H 2.902171 1.124015 0.000000 19 H 2.260997 1.126167 1.800514 0.000000 20 C 3.466079 2.494297 3.395635 2.974989 0.000000 21 C 2.975600 2.889144 3.838250 3.465160 1.396792 22 H 3.810396 3.983721 4.935465 4.492846 2.171126 23 H 4.493905 3.471499 4.313536 3.809808 1.099487 21 22 23 21 C 0.000000 22 H 1.099488 0.000000 23 H 2.171160 2.509313 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 1.424766 1.139948 -0.238414 2 8 0 2.076961 0.000275 0.274262 3 6 0 1.425238 -1.139673 -0.238421 4 8 0 1.886448 -2.218537 0.097801 5 8 0 1.885530 2.218999 0.097817 6 6 0 0.291932 0.704971 -1.099910 7 1 0 -0.066022 1.346617 -1.908530 8 6 0 0.292140 -0.705144 -1.099769 9 1 0 -0.066035 -1.347129 -1.908028 10 6 0 -1.370340 -1.355713 0.134725 11 1 0 -1.211120 -2.441516 0.031579 12 6 0 -1.370823 1.355399 0.133841 13 1 0 -1.212086 2.441207 0.030071 14 6 0 -0.965430 -0.760768 1.439064 15 1 0 0.045606 -1.145172 1.744782 16 1 0 -1.691970 -1.130420 2.216081 17 6 0 -0.966159 0.761310 1.438747 18 1 0 0.044315 1.146834 1.744888 19 1 0 -1.693653 1.130576 2.215050 20 6 0 -2.306683 0.697811 -0.663747 21 6 0 -2.306442 -0.698981 -0.663239 22 1 0 -2.914682 -1.255584 -1.390639 23 1 0 -2.915050 1.253728 -1.391563 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200665 0.8809083 0.6754456 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 470.5638998405 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: "H:\Transition structures experiment\TDAC(iii)-exo.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) = -0.504198119024E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-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=1.36D-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=5.30D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.45D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.45D-09 Max=9.09D-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 -- -1.55557 -1.45666 -1.44457 -1.36911 -1.23239 Alpha occ. eigenvalues -- -1.19011 -1.18109 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66425 -0.65438 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55533 -0.54827 -0.54275 -0.52984 -0.52325 Alpha occ. eigenvalues -- -0.48020 -0.46964 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36668 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06309 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10607 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.677304 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.264536 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.677294 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.263266 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.263264 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205149 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 O 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829393 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.205273 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.829384 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.080661 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861874 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080708 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 O 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 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861870 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.151530 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.892499 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.897095 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.151520 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892495 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 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 0.897109 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.148956 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.148973 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.859925 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.859924 Mulliken charges: 1 1 C 0.322696 2 O -0.264536 3 C 0.322706 4 O -0.263266 5 O -0.263264 6 C -0.205149 7 H 0.170607 8 C -0.205273 9 H 0.170616 10 C -0.080661 11 H 0.138126 12 C -0.080708 13 H 0.138130 14 C -0.151530 15 H 0.107501 16 H 0.102905 17 C -0.151520 18 H 0.107505 19 H 0.102891 20 C -0.148956 21 C -0.148973 22 H 0.140075 23 H 0.140076 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322696 2 O -0.264536 3 C 0.322706 4 O -0.263266 5 O -0.263264 6 C -0.034542 8 C -0.034656 10 C 0.057465 12 C 0.057422 14 C 0.058876 17 C 0.058876 20 C -0.008879 21 C -0.008898 APT charges: 1 1 C 1.154888 2 O -0.819581 3 C 1.155084 4 O -0.718195 5 O -0.718143 6 C -0.135868 7 H 0.094417 8 C -0.136289 9 H 0.094455 10 C -0.119236 11 H 0.098367 12 C -0.119522 13 H 0.098398 14 C -0.063255 15 H 0.057123 16 H 0.058162 17 C -0.063145 18 H 0.057119 19 H 0.058125 20 C -0.157041 21 C -0.157174 22 H 0.140641 23 H 0.140649 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.154888 2 O -0.819581 3 C 1.155084 4 O -0.718195 5 O -0.718143 6 C -0.041451 8 C -0.041835 10 C -0.020870 12 C -0.021124 14 C 0.052030 17 C 0.052099 20 C -0.016392 21 C -0.016533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2719 Y= -0.0007 Z= -1.7786 Tot= 5.5639 N-N= 4.705638998405D+02 E-N=-8.432792196765D+02 KE=-4.715054605055D+01 Exact polarizability: 112.808 -0.007 122.737 7.065 -0.008 70.269 Approx polarizability: 87.613 -0.010 117.866 8.104 -0.010 51.679 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 --- -812.2218 -1.5884 -0.6535 -0.0047 0.4534 1.0995 Low frequencies --- 2.3742 60.8943 123.8813 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3315157 16.5233608 8.9832437 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 -- -812.2218 60.8942 123.8813 Red. masses -- 7.0441 4.4898 7.1636 Frc consts -- 2.7380 0.0098 0.0648 IR Inten -- 96.8907 0.5527 0.0416 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 8 0.01 0.00 0.03 0.00 0.08 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.01 0.00 0.04 0.09 -0.11 0.07 0.00 4 8 -0.01 0.00 0.00 -0.01 0.07 0.19 -0.33 0.01 0.11 5 8 -0.01 0.00 0.00 0.01 0.07 -0.19 0.33 0.01 -0.11 6 6 0.25 -0.13 -0.23 -0.01 -0.03 -0.03 0.01 0.18 0.06 7 1 -0.28 0.12 0.21 -0.07 -0.07 -0.04 0.00 0.26 0.13 8 6 0.25 0.13 -0.23 0.01 -0.03 0.03 -0.01 0.18 -0.06 9 1 -0.28 -0.12 0.21 0.07 -0.07 0.04 0.00 0.26 -0.13 10 6 -0.32 -0.07 0.16 -0.09 -0.04 -0.12 0.15 -0.06 -0.03 11 1 -0.04 -0.02 0.05 -0.16 -0.04 -0.22 0.30 -0.04 -0.05 12 6 -0.32 0.07 0.16 0.09 -0.04 0.12 -0.15 -0.06 0.03 13 1 -0.04 0.02 0.05 0.16 -0.04 0.22 -0.30 -0.04 0.05 14 6 0.00 0.00 0.00 -0.10 -0.18 -0.05 0.05 -0.04 0.00 15 1 0.02 -0.01 -0.08 -0.16 -0.33 -0.02 0.05 0.02 0.06 16 1 0.07 0.03 0.08 -0.19 -0.15 -0.12 0.02 -0.09 -0.05 17 6 0.00 0.00 0.00 0.10 -0.18 0.05 -0.04 -0.04 0.00 18 1 0.02 0.01 -0.08 0.16 -0.33 0.02 -0.05 0.02 -0.06 19 1 0.07 -0.03 0.08 0.19 -0.15 0.12 -0.02 -0.09 0.05 20 6 0.05 0.09 0.05 0.04 0.10 0.07 -0.08 -0.15 0.02 21 6 0.05 -0.09 0.05 -0.04 0.10 -0.07 0.08 -0.15 -0.02 22 1 0.18 0.05 -0.18 -0.07 0.20 -0.13 0.15 -0.21 -0.04 23 1 0.18 -0.05 -0.18 0.07 0.20 0.13 -0.15 -0.21 0.04 4 5 6 A A A Frequencies -- 139.2191 167.5092 218.9601 Red. masses -- 8.3690 14.3920 4.4330 Frc consts -- 0.0956 0.2379 0.1252 IR Inten -- 4.1507 0.3647 0.2165 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 8 0.14 0.00 0.00 -0.52 0.00 0.59 0.00 0.04 0.00 3 6 0.11 0.00 0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 4 8 0.29 0.01 -0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 5 8 0.29 -0.01 -0.19 0.14 0.00 -0.29 0.04 0.05 0.08 6 6 -0.03 0.00 0.20 0.01 0.00 -0.09 0.01 0.10 0.00 7 1 -0.04 -0.01 0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 8 6 -0.03 0.00 0.20 0.01 0.00 -0.09 -0.01 0.10 0.00 9 1 -0.04 0.01 0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 10 6 -0.17 0.00 0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 11 1 -0.18 0.00 0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 12 6 -0.17 0.00 0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 13 1 -0.18 0.00 0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 14 6 -0.24 0.00 0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 15 1 -0.24 0.01 0.05 0.10 0.00 0.01 -0.22 -0.20 0.16 16 1 -0.26 -0.01 0.02 0.10 0.00 0.00 -0.24 0.18 0.11 17 6 -0.24 0.00 0.04 0.10 0.00 -0.01 0.14 -0.04 -0.10 18 1 -0.24 -0.01 0.05 0.10 0.00 0.00 0.22 -0.20 -0.16 19 1 -0.26 0.01 0.02 0.10 0.00 0.00 0.24 0.18 -0.11 20 6 -0.10 0.00 -0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 21 6 -0.10 0.00 -0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 22 1 -0.05 0.00 -0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 23 1 -0.05 0.00 -0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 7 8 9 A A A Frequencies -- 234.7997 257.8507 359.4773 Red. masses -- 3.8323 1.9112 3.0036 Frc consts -- 0.1245 0.0749 0.2287 IR Inten -- 3.3500 0.1317 2.8171 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 8 0.02 0.00 0.06 0.00 0.01 0.00 -0.02 0.00 0.01 3 6 0.04 0.00 0.04 0.00 0.01 -0.01 0.04 0.00 -0.06 4 8 0.06 0.02 0.07 -0.03 0.01 0.03 0.03 0.02 0.03 5 8 0.06 -0.02 0.07 0.03 0.01 -0.03 0.03 -0.02 0.03 6 6 0.04 0.00 0.02 -0.01 0.01 0.01 0.09 0.00 -0.14 7 1 0.04 0.00 0.02 0.04 0.01 -0.01 0.08 0.01 -0.12 8 6 0.04 0.00 0.02 0.01 0.01 -0.01 0.09 0.00 -0.13 9 1 0.04 0.00 0.02 -0.04 0.01 0.01 0.08 -0.01 -0.12 10 6 -0.07 0.00 -0.10 -0.09 -0.03 0.03 0.10 0.03 -0.04 11 1 -0.09 0.00 -0.13 -0.15 -0.03 0.02 0.23 0.06 -0.12 12 6 -0.07 0.00 -0.10 0.09 -0.03 -0.03 0.10 -0.03 -0.04 13 1 -0.09 0.00 -0.13 0.15 -0.03 -0.02 0.23 -0.06 -0.12 14 6 0.13 0.00 -0.16 0.13 -0.04 -0.04 -0.14 0.00 0.05 15 1 0.15 -0.01 -0.26 0.27 0.11 -0.29 -0.20 0.00 0.24 16 1 0.23 0.01 -0.05 0.41 -0.20 0.14 -0.33 -0.01 -0.12 17 6 0.13 0.00 -0.16 -0.13 -0.04 0.04 -0.14 0.00 0.05 18 1 0.15 0.01 -0.27 -0.27 0.11 0.28 -0.20 0.00 0.24 19 1 0.23 -0.01 -0.05 -0.40 -0.21 -0.14 -0.33 0.01 -0.12 20 6 -0.22 0.00 0.08 0.07 0.02 -0.05 -0.08 0.00 0.12 21 6 -0.22 0.00 0.08 -0.07 0.02 0.05 -0.08 0.00 0.12 22 1 -0.39 0.00 0.22 -0.16 0.03 0.12 -0.20 -0.01 0.24 23 1 -0.39 0.00 0.22 0.16 0.03 -0.12 -0.20 0.01 0.24 10 11 12 A A A Frequencies -- 390.6318 446.5667 500.8592 Red. masses -- 11.0245 7.0440 2.1239 Frc consts -- 0.9912 0.8276 0.3139 IR Inten -- 19.5751 0.0292 0.0486 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 8 -0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 0.02 0.00 3 6 -0.13 -0.01 -0.12 0.14 -0.07 -0.26 -0.01 0.02 0.04 4 8 0.31 0.28 0.25 0.02 0.01 0.15 -0.02 -0.01 -0.03 5 8 0.31 -0.28 0.25 -0.02 0.01 -0.15 0.02 -0.01 0.03 6 6 -0.16 0.02 -0.10 -0.21 0.02 0.29 0.00 -0.01 -0.04 7 1 -0.20 -0.02 -0.12 -0.10 0.17 0.34 0.02 -0.07 -0.09 8 6 -0.16 -0.02 -0.10 0.21 0.02 -0.29 0.00 -0.01 0.04 9 1 -0.20 0.02 -0.12 0.10 0.17 -0.34 -0.02 -0.07 0.09 10 6 -0.04 -0.01 0.05 -0.10 -0.01 0.05 -0.08 -0.03 0.07 11 1 -0.12 -0.03 0.10 -0.02 0.01 0.05 -0.10 -0.03 0.08 12 6 -0.04 0.01 0.05 0.10 -0.01 -0.05 0.08 -0.03 -0.07 13 1 -0.12 0.03 0.10 0.02 0.01 -0.05 0.10 -0.03 -0.08 14 6 0.03 0.00 0.02 -0.05 0.07 0.00 0.02 0.00 0.02 15 1 0.06 0.01 -0.05 -0.05 0.03 -0.05 0.08 0.04 -0.11 16 1 0.10 -0.01 0.08 -0.04 0.14 0.04 0.17 -0.01 0.16 17 6 0.03 0.00 0.02 0.05 0.07 0.00 -0.02 0.00 -0.02 18 1 0.06 -0.01 -0.05 0.05 0.03 0.05 -0.08 0.04 0.11 19 1 0.10 0.01 0.08 0.04 0.14 -0.04 -0.17 -0.01 -0.16 20 6 0.06 0.00 -0.06 -0.04 0.00 0.06 -0.13 0.02 0.13 21 6 0.06 0.00 -0.06 0.04 0.00 -0.06 0.13 0.02 -0.13 22 1 0.15 0.00 -0.14 0.14 0.04 -0.18 0.42 0.06 -0.40 23 1 0.15 0.00 -0.14 -0.14 0.04 0.18 -0.42 0.06 0.40 13 14 15 A A A Frequencies -- 554.9259 581.9305 601.5090 Red. masses -- 6.2296 5.5739 5.5634 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4689 0.4714 1.3393 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 8 0.00 0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 0.07 3 6 0.23 0.13 0.06 -0.07 -0.01 0.03 0.09 0.00 -0.09 4 8 -0.18 -0.10 -0.10 0.02 0.02 0.00 -0.02 -0.01 0.02 5 8 0.18 -0.10 0.10 -0.02 0.02 0.00 -0.02 0.01 0.02 6 6 -0.19 -0.14 -0.01 0.06 0.01 -0.02 0.04 0.01 -0.04 7 1 -0.35 -0.34 -0.10 0.04 0.03 0.00 0.03 0.00 -0.04 8 6 0.19 -0.14 0.01 -0.06 0.01 0.02 0.04 -0.01 -0.04 9 1 0.35 -0.34 0.10 -0.04 0.03 0.00 0.03 0.00 -0.04 10 6 -0.01 0.00 -0.03 -0.10 -0.07 -0.12 -0.03 0.31 0.04 11 1 -0.01 -0.01 0.02 0.01 -0.07 0.10 -0.03 0.30 0.06 12 6 0.01 0.00 0.03 0.10 -0.07 0.12 -0.03 -0.31 0.04 13 1 0.01 -0.01 -0.02 -0.01 -0.07 -0.10 -0.03 -0.30 0.06 14 6 -0.02 0.05 -0.05 -0.05 0.21 -0.21 0.05 0.03 0.18 15 1 -0.03 0.02 -0.04 -0.02 0.19 -0.32 0.12 -0.02 -0.08 16 1 -0.05 0.05 -0.07 0.01 0.14 -0.19 0.22 -0.13 0.24 17 6 0.02 0.05 0.05 0.05 0.21 0.21 0.05 -0.03 0.18 18 1 0.03 0.02 0.04 0.02 0.19 0.32 0.12 0.02 -0.08 19 1 0.05 0.05 0.07 -0.01 0.14 0.19 0.22 0.13 0.24 20 6 0.05 -0.02 0.00 0.12 -0.18 0.16 -0.14 -0.02 -0.16 21 6 -0.05 -0.02 0.00 -0.12 -0.18 -0.16 -0.14 0.02 -0.16 22 1 -0.15 0.00 0.08 -0.19 -0.03 -0.21 0.03 -0.19 -0.13 23 1 0.15 0.00 -0.08 0.19 -0.03 0.21 0.03 0.19 -0.13 16 17 18 A A A Frequencies -- 674.2234 698.1105 734.5352 Red. masses -- 6.7829 12.1766 6.0627 Frc consts -- 1.8167 3.4964 1.9273 IR Inten -- 9.2617 0.8801 4.8076 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 -0.03 0.33 0.05 -0.39 -0.05 -0.09 0.06 0.30 2 8 0.13 0.00 -0.16 0.31 0.00 0.27 0.00 0.03 0.00 3 6 -0.27 0.03 0.32 0.05 0.39 -0.05 0.09 0.06 -0.30 4 8 0.05 0.05 -0.08 -0.13 0.37 -0.07 -0.09 0.11 0.02 5 8 0.05 -0.05 -0.08 -0.13 -0.37 -0.07 0.09 0.11 -0.02 6 6 0.05 -0.03 -0.09 -0.11 -0.03 -0.05 0.23 -0.20 -0.07 7 1 0.29 0.08 -0.12 0.01 0.25 0.13 0.42 -0.22 -0.16 8 6 0.05 0.03 -0.09 -0.11 0.03 -0.05 -0.23 -0.20 0.07 9 1 0.29 -0.08 -0.12 0.01 -0.25 0.13 -0.42 -0.22 0.16 10 6 0.02 0.13 -0.02 0.01 -0.02 0.00 0.04 0.00 -0.02 11 1 0.23 0.17 -0.13 0.01 -0.02 0.01 -0.12 -0.04 0.10 12 6 0.02 -0.13 -0.02 0.01 0.02 0.00 -0.04 0.00 0.02 13 1 0.23 -0.17 -0.13 0.01 0.02 0.01 0.12 -0.04 -0.10 14 6 0.06 0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 15 1 -0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 16 1 -0.05 0.02 -0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 17 6 0.06 -0.01 0.04 0.00 0.00 -0.01 0.01 0.00 0.01 18 1 -0.02 0.09 0.14 0.00 0.00 0.00 0.01 -0.01 0.01 19 1 -0.05 -0.02 -0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 20 6 -0.05 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 21 6 -0.05 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 -0.01 22 1 0.07 -0.06 -0.07 0.02 0.01 -0.01 0.03 0.00 -0.03 23 1 0.07 0.06 -0.07 0.02 -0.01 -0.01 -0.03 0.00 0.03 19 20 21 A A A Frequencies -- 771.5322 802.3579 819.7761 Red. masses -- 5.8261 1.1455 1.2139 Frc consts -- 2.0433 0.4345 0.4807 IR Inten -- 7.5853 72.0893 0.3718 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 8 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 3 6 -0.25 0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 4 8 -0.03 0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 8 0.03 0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.24 0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 7 1 -0.24 -0.22 0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 8 6 0.02 -0.24 -0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 9 1 0.24 -0.22 -0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 10 6 0.02 -0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 11 1 -0.19 -0.06 0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 12 6 -0.02 -0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 13 1 0.19 -0.06 -0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 14 6 0.02 0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 15 1 -0.01 0.03 0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 16 1 -0.05 0.02 -0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 17 6 -0.02 0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 18 1 0.01 0.03 -0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 19 1 0.05 0.02 0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 20 6 -0.04 0.03 -0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 21 6 0.04 0.03 0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 22 1 -0.01 0.01 0.07 0.33 0.06 -0.32 0.05 -0.03 -0.04 23 1 0.01 0.01 -0.07 0.33 -0.06 -0.32 0.05 0.03 -0.04 22 23 24 A A A Frequencies -- 877.5999 891.8792 971.0512 Red. masses -- 1.5092 1.1532 1.4844 Frc consts -- 0.6848 0.5405 0.8247 IR Inten -- 1.2884 13.6386 1.0153 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 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 -0.01 4 8 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 5 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 7 1 -0.02 0.07 0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 8 6 0.00 0.04 0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 9 1 0.02 0.07 -0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 10 6 0.03 -0.08 -0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 11 1 -0.51 -0.18 0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 12 6 -0.03 -0.08 0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 13 1 0.51 -0.18 -0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 14 6 0.03 0.02 -0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 15 1 -0.03 0.03 0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 16 1 -0.14 0.03 -0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 17 6 -0.03 0.02 0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 18 1 0.03 0.03 -0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 19 1 0.14 0.03 0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 20 6 -0.08 0.04 -0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 21 6 0.08 0.04 0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 22 1 -0.05 0.01 0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 23 1 0.05 0.01 -0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 25 26 27 A A A Frequencies -- 976.7452 984.8365 996.8594 Red. masses -- 1.3221 1.4607 2.0546 Frc consts -- 0.7432 0.8347 1.2029 IR Inten -- 0.0537 2.7390 0.1077 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 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 4 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 7 1 0.26 -0.17 -0.23 0.24 -0.13 -0.22 0.28 -0.11 -0.22 8 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 9 1 0.26 0.17 -0.23 -0.24 -0.13 0.22 -0.28 -0.11 0.22 10 6 -0.07 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 11 1 0.37 0.05 -0.28 0.15 0.03 -0.07 -0.34 0.05 0.28 12 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.01 13 1 0.37 -0.05 -0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 14 6 0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 15 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 0.18 16 1 -0.03 0.15 0.06 0.03 -0.01 0.04 -0.08 -0.14 -0.13 17 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 18 1 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 19 1 -0.03 -0.15 0.06 -0.03 -0.01 -0.04 0.08 -0.14 0.13 20 6 0.02 0.00 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 21 6 0.02 0.00 -0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 22 1 -0.20 0.00 0.14 -0.41 -0.04 0.39 0.02 -0.11 -0.11 23 1 -0.20 0.00 0.13 0.41 -0.04 -0.39 -0.02 -0.11 0.11 28 29 30 A A A Frequencies -- 1059.1510 1063.8502 1069.0007 Red. masses -- 1.6386 2.0731 2.1177 Frc consts -- 1.0830 1.3824 1.4258 IR Inten -- 0.0549 1.9149 19.0226 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 8 0.00 -0.03 0.00 -0.01 0.00 -0.01 0.00 0.18 0.00 3 6 0.00 0.00 -0.03 0.00 0.01 -0.01 0.03 -0.03 0.05 4 8 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 -0.07 0.00 5 8 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.07 0.00 6 6 0.00 0.00 -0.04 0.01 -0.01 0.04 0.08 -0.03 0.08 7 1 -0.22 -0.03 0.04 0.12 -0.17 -0.15 0.46 0.38 0.23 8 6 0.00 0.00 0.04 0.01 0.01 0.03 -0.08 -0.03 -0.08 9 1 0.22 -0.03 -0.04 0.12 0.18 -0.15 -0.46 0.38 -0.23 10 6 -0.06 -0.03 0.03 -0.01 0.06 0.07 -0.01 -0.02 0.00 11 1 0.17 0.03 -0.17 0.30 0.08 0.41 0.06 0.00 -0.06 12 6 0.06 -0.03 -0.03 -0.01 -0.06 0.07 0.01 -0.02 0.00 13 1 -0.16 0.03 0.17 0.31 -0.08 0.41 -0.06 0.00 0.06 14 6 0.13 0.00 0.02 -0.03 0.14 -0.12 0.03 0.00 0.02 15 1 0.01 0.11 0.45 -0.01 0.18 -0.08 0.01 0.07 0.14 16 1 -0.21 0.05 -0.24 -0.04 0.18 -0.08 -0.03 0.03 -0.02 17 6 -0.13 0.00 -0.02 -0.03 -0.14 -0.12 -0.03 0.00 -0.02 18 1 -0.01 0.11 -0.45 -0.01 -0.18 -0.08 -0.01 0.07 -0.14 19 1 0.21 0.04 0.24 -0.04 -0.18 -0.08 0.03 0.04 0.02 20 6 0.02 0.00 0.05 0.01 0.02 0.02 0.00 0.00 0.02 21 6 -0.02 0.00 -0.05 0.01 -0.02 0.02 0.00 0.00 -0.02 22 1 -0.13 0.15 -0.07 0.06 -0.16 0.09 -0.08 0.08 -0.02 23 1 0.13 0.15 0.07 0.06 0.16 0.09 0.08 0.08 0.02 31 32 33 A A A Frequencies -- 1095.9801 1099.6145 1101.8536 Red. masses -- 1.1717 5.1729 1.6993 Frc consts -- 0.8292 3.6853 1.2155 IR Inten -- 3.2287 2.8452 9.3819 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 8 -0.02 0.00 -0.01 0.24 0.00 0.17 0.00 -0.03 0.00 3 6 0.03 0.00 0.00 0.01 -0.07 0.04 0.00 0.01 0.00 4 8 0.01 -0.03 0.01 0.07 -0.13 0.04 0.00 0.01 0.00 5 8 0.01 0.03 0.01 0.07 0.13 0.04 0.00 0.01 0.00 6 6 -0.05 0.03 -0.03 -0.23 0.01 -0.20 -0.04 0.02 0.01 7 1 0.32 0.56 0.22 -0.36 -0.22 -0.33 0.11 -0.09 -0.14 8 6 -0.05 -0.03 -0.03 -0.23 -0.01 -0.20 0.04 0.02 -0.01 9 1 0.32 -0.56 0.22 -0.36 0.22 -0.33 -0.11 -0.09 0.14 10 6 -0.01 -0.01 0.02 -0.01 -0.02 0.02 0.06 -0.08 -0.08 11 1 0.13 0.01 0.04 0.15 0.00 0.09 -0.15 -0.11 -0.02 12 6 -0.01 0.01 0.02 -0.01 0.02 0.02 -0.06 -0.08 0.08 13 1 0.13 -0.01 0.04 0.15 0.00 0.09 0.15 -0.11 0.02 14 6 0.00 0.02 -0.01 0.00 0.02 -0.01 -0.02 0.01 0.10 15 1 -0.02 -0.03 -0.03 -0.01 0.00 -0.01 0.07 0.26 0.12 16 1 0.01 0.11 0.04 0.00 0.10 0.04 0.12 0.17 0.27 17 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.02 0.01 -0.10 18 1 -0.02 0.03 -0.03 -0.01 0.00 -0.01 -0.07 0.26 -0.12 19 1 0.01 -0.11 0.04 0.00 -0.10 0.04 -0.12 0.17 -0.27 20 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 0.01 21 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 -0.01 22 1 -0.01 0.00 0.01 -0.01 -0.03 0.02 -0.15 0.36 -0.20 23 1 -0.01 0.00 0.01 -0.01 0.03 0.02 0.15 0.36 0.20 34 35 36 A A A Frequencies -- 1160.6362 1167.5070 1182.3534 Red. masses -- 1.1605 1.1564 1.2251 Frc consts -- 0.9210 0.9287 1.0091 IR Inten -- 1.3427 3.2284 0.6750 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 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 3 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 7 1 0.09 0.03 -0.01 -0.02 0.00 0.01 -0.08 -0.03 0.02 8 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 9 1 0.09 -0.03 -0.01 0.02 0.00 -0.01 -0.08 0.03 0.02 10 6 -0.03 -0.03 0.01 -0.01 0.00 0.01 0.02 -0.04 -0.04 11 1 0.12 -0.02 0.08 0.06 0.00 0.12 0.20 -0.05 0.38 12 6 -0.03 0.03 0.01 0.01 0.00 -0.01 0.02 0.04 -0.04 13 1 0.12 0.02 0.08 -0.06 0.00 -0.12 0.20 0.06 0.39 14 6 0.05 0.00 0.02 -0.08 0.00 0.02 0.01 0.02 0.05 15 1 0.09 0.35 0.30 0.07 0.41 0.07 -0.02 -0.08 0.01 16 1 -0.09 -0.39 -0.29 -0.01 -0.51 -0.17 0.05 0.10 0.12 17 6 0.05 0.00 0.02 0.08 0.00 -0.02 0.01 -0.02 0.05 18 1 0.09 -0.35 0.30 -0.07 0.41 -0.08 -0.02 0.08 0.01 19 1 -0.09 0.38 -0.29 0.02 -0.51 0.18 0.05 -0.10 0.12 20 6 -0.03 0.03 -0.03 0.00 0.01 0.00 -0.04 0.02 -0.03 21 6 -0.03 -0.03 -0.03 0.00 0.01 0.00 -0.04 -0.02 -0.03 22 1 -0.03 -0.01 -0.04 -0.01 0.03 -0.01 -0.21 0.41 -0.22 23 1 -0.03 0.01 -0.04 0.01 0.03 0.01 -0.21 -0.41 -0.22 37 38 39 A A A Frequencies -- 1198.6998 1203.0710 1208.2747 Red. masses -- 1.4754 1.5008 2.0313 Frc consts -- 1.2491 1.2798 1.7473 IR Inten -- 91.7143 0.8585 163.0314 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 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.18 0.00 3 6 -0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 4 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 5 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 6 6 -0.01 0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.03 -0.02 7 1 -0.11 -0.12 -0.08 0.07 0.01 -0.03 -0.21 -0.21 -0.11 8 6 0.01 0.02 0.02 -0.02 0.01 0.00 0.01 0.03 0.02 9 1 0.11 -0.12 0.08 0.07 -0.01 -0.03 0.21 -0.21 0.11 10 6 -0.01 0.01 -0.02 -0.03 0.09 0.02 0.02 -0.01 0.01 11 1 -0.31 0.01 -0.47 -0.11 0.10 -0.22 0.25 -0.01 0.42 12 6 0.01 0.01 0.02 -0.03 -0.09 0.02 -0.02 -0.01 -0.01 13 1 0.31 0.01 0.47 -0.11 -0.10 -0.21 -0.25 -0.01 -0.42 14 6 -0.01 0.01 0.01 0.00 0.04 -0.03 0.01 -0.01 -0.01 15 1 0.03 0.18 0.06 0.01 0.06 -0.04 -0.04 -0.19 -0.07 16 1 0.01 0.04 0.04 -0.07 -0.10 -0.15 0.01 0.02 0.01 17 6 0.01 0.01 -0.01 0.00 -0.04 -0.03 -0.01 -0.01 0.01 18 1 -0.03 0.18 -0.06 0.01 -0.06 -0.04 0.04 -0.19 0.07 19 1 -0.01 0.04 -0.04 -0.07 0.10 -0.15 -0.01 0.02 -0.01 20 6 0.00 -0.02 0.01 0.07 -0.05 0.04 0.00 0.01 -0.01 21 6 0.00 -0.02 -0.01 0.07 0.05 0.04 0.00 0.01 0.01 22 1 0.11 -0.27 0.09 -0.21 0.55 -0.10 -0.10 0.26 -0.09 23 1 -0.11 -0.27 -0.09 -0.21 -0.55 -0.10 0.10 0.25 0.09 40 41 42 A A A Frequencies -- 1242.7701 1304.0111 1335.8911 Red. masses -- 1.1072 2.6352 1.3208 Frc consts -- 1.0076 2.6401 1.3887 IR Inten -- 3.2046 0.0547 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 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.07 0.03 0.05 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 5 8 0.00 0.00 0.00 -0.02 -0.05 -0.02 0.00 0.00 0.00 6 6 0.01 0.01 0.00 0.17 0.09 0.16 -0.01 0.00 -0.01 7 1 -0.05 0.00 0.02 -0.21 -0.57 -0.21 0.02 0.03 0.00 8 6 0.01 -0.01 0.00 -0.17 0.09 -0.16 0.01 0.00 0.01 9 1 -0.05 0.00 0.02 0.21 -0.57 0.21 -0.02 0.03 0.00 10 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.04 -0.02 -0.07 11 1 -0.12 -0.01 -0.23 0.03 0.00 0.00 0.20 -0.02 0.31 12 6 0.01 0.02 0.00 0.01 -0.01 0.00 0.04 -0.02 0.07 13 1 -0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 -0.02 -0.31 14 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 -0.05 -0.01 15 1 0.06 0.40 0.28 0.01 0.05 0.02 0.05 0.23 0.16 16 1 0.07 0.36 0.22 -0.02 0.03 0.00 0.02 0.22 0.12 17 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.01 18 1 0.06 -0.40 0.28 -0.01 0.05 -0.02 -0.05 0.23 -0.16 19 1 0.07 -0.36 0.22 0.02 0.03 0.00 -0.02 0.22 -0.12 20 6 -0.02 -0.01 -0.02 0.00 0.01 0.00 0.03 0.06 0.02 21 6 -0.02 0.01 -0.02 0.00 0.01 0.00 -0.03 0.06 -0.02 22 1 -0.03 0.04 -0.04 0.03 -0.07 0.02 0.18 -0.39 0.14 23 1 -0.03 -0.04 -0.04 -0.03 -0.07 -0.02 -0.18 -0.39 -0.14 43 44 45 A A A Frequencies -- 1391.5657 1401.5412 1409.4466 Red. masses -- 8.1469 1.1166 3.5027 Frc consts -- 9.2950 1.2923 4.0997 IR Inten -- 220.3910 5.3851 1.5300 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 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.23 -0.25 -0.20 0.00 0.01 0.00 -0.01 0.01 0.02 8 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.23 0.25 -0.20 0.00 0.01 0.00 -0.01 -0.01 0.02 10 6 -0.01 0.00 -0.01 0.00 0.02 0.02 0.01 -0.09 -0.04 11 1 -0.01 0.01 -0.02 0.00 0.02 0.01 -0.14 -0.07 -0.35 12 6 -0.01 0.00 -0.01 0.00 0.02 -0.02 0.01 0.09 -0.04 13 1 -0.01 -0.01 -0.02 0.00 0.02 -0.01 -0.14 0.07 -0.35 14 6 0.00 0.02 -0.01 0.01 -0.06 0.03 0.03 0.29 0.12 15 1 -0.06 -0.04 0.13 0.23 0.24 -0.39 -0.05 -0.27 -0.27 16 1 0.10 -0.08 0.05 -0.35 0.25 -0.19 -0.07 -0.19 -0.18 17 6 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 0.03 -0.29 0.12 18 1 -0.06 0.04 0.13 -0.23 0.24 0.40 -0.05 0.27 -0.27 19 1 0.10 0.08 0.05 0.35 0.26 0.19 -0.07 0.19 -0.19 20 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.03 -0.01 21 6 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.03 -0.01 22 1 0.00 0.00 0.02 -0.03 0.06 -0.02 0.04 -0.11 -0.01 23 1 0.00 0.00 0.02 0.03 0.06 0.02 0.04 0.11 -0.01 46 47 48 A A A Frequencies -- 1415.2023 1442.4295 1470.7066 Red. masses -- 1.1212 2.2880 6.0534 Frc consts -- 1.3230 2.8047 7.7144 IR Inten -- 3.2356 2.8763 95.6699 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 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 7 1 0.02 0.01 0.01 0.02 0.00 -0.01 -0.37 0.07 -0.07 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 9 1 0.02 -0.01 0.01 -0.02 0.00 0.01 -0.37 -0.07 -0.07 10 6 0.00 0.01 0.00 -0.02 -0.08 -0.08 0.02 -0.06 0.18 11 1 0.00 0.01 -0.01 0.05 -0.07 0.02 0.13 -0.01 -0.11 12 6 0.00 -0.01 0.00 0.02 -0.07 0.08 0.02 0.06 0.18 13 1 0.00 -0.01 -0.01 -0.05 -0.07 -0.03 0.13 0.01 -0.11 14 6 -0.01 0.04 -0.05 0.05 0.10 0.17 0.00 0.01 -0.06 15 1 -0.23 -0.24 0.40 0.02 -0.33 -0.32 -0.02 -0.11 -0.08 16 1 0.35 -0.25 0.19 -0.15 -0.28 -0.23 -0.04 -0.19 -0.17 17 6 -0.01 -0.04 -0.05 -0.05 0.10 -0.17 0.00 -0.01 -0.06 18 1 -0.23 0.23 0.40 -0.02 -0.33 0.32 -0.02 0.11 -0.08 19 1 0.35 0.25 0.19 0.15 -0.28 0.23 -0.04 0.19 -0.17 20 6 0.01 -0.01 0.01 0.03 0.05 0.02 -0.07 -0.15 -0.06 21 6 0.01 0.01 0.01 -0.03 0.05 -0.02 -0.07 0.15 -0.06 22 1 0.01 0.00 0.01 0.11 -0.23 0.07 0.01 0.06 -0.06 23 1 0.01 0.00 0.01 -0.11 -0.23 -0.07 0.01 -0.06 -0.06 49 50 51 A A A Frequencies -- 1544.0757 1665.6071 1691.6796 Red. masses -- 4.5782 9.5868 8.3905 Frc consts -- 6.4311 15.6699 14.1473 IR Inten -- 1.9087 14.3228 17.1366 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 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 4 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 5 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 -0.01 0.00 0.01 7 1 0.07 -0.02 0.01 -0.09 0.05 -0.18 -0.01 0.00 0.00 8 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 0.01 0.01 -0.01 9 1 0.07 0.02 0.01 -0.09 -0.05 -0.18 0.01 0.00 0.00 10 6 0.17 -0.01 0.22 -0.11 0.12 -0.16 0.26 -0.13 0.31 11 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 -0.04 -0.15 -0.13 12 6 0.17 0.01 0.22 -0.11 -0.13 -0.17 -0.26 -0.13 -0.31 13 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 0.04 -0.15 0.13 14 6 -0.03 -0.03 -0.08 0.00 -0.02 0.03 -0.03 -0.01 -0.08 15 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 0.01 -0.05 -0.15 16 1 0.00 -0.08 -0.05 0.04 0.08 0.08 -0.03 -0.01 -0.04 17 6 -0.03 0.03 -0.08 0.00 0.02 0.03 0.03 -0.01 0.08 18 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 -0.01 -0.05 0.15 19 1 0.00 0.08 -0.05 0.04 -0.08 0.08 0.03 -0.01 0.04 20 6 -0.09 0.23 -0.08 0.14 0.44 0.12 0.25 0.19 0.23 21 6 -0.09 -0.24 -0.08 0.14 -0.44 0.12 -0.25 0.19 -0.23 22 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 0.02 -0.31 -0.03 23 1 -0.26 -0.15 -0.23 -0.08 0.02 0.00 -0.02 -0.31 0.03 52 53 54 A A A Frequencies -- 2098.6560 2176.0345 2980.7294 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1409 35.9080 5.6898 IR Inten -- 632.3542 202.4140 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 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 3 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 4 8 0.15 -0.34 0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 5 8 -0.15 -0.34 -0.11 -0.14 -0.31 -0.10 0.00 0.00 0.00 6 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 7 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 8 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 9 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 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 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 15 1 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.40 0.16 -0.14 16 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 -0.18 0.38 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 18 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.40 0.16 0.14 19 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 -0.18 -0.38 20 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.01 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 55 56 57 A A A Frequencies -- 3003.4061 3071.9317 3073.1678 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8261 5.8520 IR Inten -- 17.1020 11.7138 4.7071 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 8 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 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 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 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 0.01 -0.03 0.03 15 1 -0.38 0.16 -0.13 0.50 -0.18 0.13 -0.49 0.18 -0.13 16 1 -0.34 -0.19 0.39 -0.30 -0.13 0.30 0.31 0.14 -0.31 17 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 -0.01 -0.03 -0.03 18 1 -0.38 -0.16 -0.14 0.50 0.18 0.14 0.49 0.18 0.13 19 1 -0.34 0.19 0.39 -0.30 0.13 0.30 -0.31 0.14 0.30 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 3165.2105 3166.3780 3186.6516 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4457 IR Inten -- 57.7035 4.6875 32.5357 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 8 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 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 0.01 0.01 -0.01 0.01 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 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 10 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 11 1 -0.11 0.69 0.07 0.10 -0.67 -0.07 0.02 -0.11 -0.01 12 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.01 0.00 13 1 0.10 0.68 -0.07 0.10 0.69 -0.07 -0.02 -0.11 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.03 -0.04 21 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.03 0.04 22 1 -0.06 -0.06 -0.07 0.08 0.08 0.10 -0.39 -0.35 -0.46 23 1 0.06 -0.06 0.07 0.08 -0.08 0.10 0.39 -0.35 0.46 61 62 63 A A A Frequencies -- 3196.8510 3224.5602 3230.6575 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5410 6.6199 6.6849 IR Inten -- 59.2392 46.3092 82.8278 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 8 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 8 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 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 7 1 0.01 -0.02 0.02 0.24 -0.41 0.52 0.23 -0.41 0.52 8 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 9 1 0.01 0.02 0.02 -0.24 -0.42 -0.52 0.23 0.41 0.52 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 -0.14 -0.01 0.00 -0.02 0.00 0.00 0.02 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.14 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.03 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.38 -0.35 -0.45 0.00 0.00 0.00 0.01 0.01 0.01 23 1 -0.38 0.35 -0.45 0.00 0.00 0.00 0.01 -0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.215452048.727572671.92694 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 0.04228 0.03242 Rotational constants (GHZ): 1.22007 0.88091 0.67545 1 imaginary frequencies ignored. Zero-point vibrational energy 486507.3 (Joules/Mol) 116.27804 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.61 178.24 200.31 241.01 315.03 (Kelvin) 337.82 370.99 517.21 562.03 642.51 720.62 798.41 837.27 865.44 970.06 1004.42 1056.83 1110.06 1154.41 1179.47 1262.67 1283.21 1397.12 1405.32 1416.96 1434.26 1523.88 1530.64 1538.05 1576.87 1582.10 1585.32 1669.89 1679.78 1701.14 1724.66 1730.95 1738.44 1788.07 1876.18 1922.05 2002.15 2016.50 2027.88 2036.16 2075.33 2116.02 2221.58 2396.43 2433.95 3019.49 3130.82 4288.60 4321.23 4419.82 4421.60 4554.03 4555.71 4584.88 4599.55 4639.42 4648.19 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149539 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.303 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 26.393 Vibration 1 0.597 1.973 4.428 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 1.124 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 0.164878D-68 -68.782836 -158.378334 Total V=0 0.281487D+17 16.449459 37.876279 Vib (Bot) 0.173313D-82 -82.761169 -190.564633 Vib (Bot) 1 0.339082D+01 0.530304 1.221071 Vib (Bot) 2 0.164812D+01 0.216988 0.499634 Vib (Bot) 3 0.146085D+01 0.164606 0.379019 Vib (Bot) 4 0.120405D+01 0.080643 0.185687 Vib (Bot) 5 0.903771D+00 -0.043942 -0.101179 Vib (Bot) 6 0.837059D+00 -0.077244 -0.177861 Vib (Bot) 7 0.754066D+00 -0.122591 -0.282276 Vib (Bot) 8 0.510058D+00 -0.292380 -0.673230 Vib (Bot) 9 0.459384D+00 -0.337824 -0.777869 Vib (Bot) 10 0.385081D+00 -0.414448 -0.954303 Vib (Bot) 11 0.327892D+00 -0.484269 -1.115071 Vib (Bot) 12 0.281460D+00 -0.550583 -1.267764 Vib (Bot) 13 0.261350D+00 -0.582778 -1.341896 Vib (Bot) 14 0.247857D+00 -0.605799 -1.394905 Vib (V=0) 0.295888D+03 2.471127 5.689980 Vib (V=0) 1 0.392748D+01 0.594114 1.367998 Vib (V=0) 2 0.222229D+01 0.346801 0.798539 Vib (V=0) 3 0.204405D+01 0.310491 0.714933 Vib (V=0) 4 0.180374D+01 0.256173 0.589860 Vib (V=0) 5 0.153286D+01 0.185503 0.427136 Vib (V=0) 6 0.147502D+01 0.168798 0.388673 Vib (V=0) 7 0.140477D+01 0.147606 0.339876 Vib (V=0) 8 0.121425D+01 0.084310 0.194130 Vib (V=0) 9 0.117899D+01 0.071512 0.164662 Vib (V=0) 10 0.113110D+01 0.053501 0.123191 Vib (V=0) 11 0.109792D+01 0.040572 0.093421 Vib (V=0) 12 0.107378D+01 0.030914 0.071182 Vib (V=0) 13 0.106418D+01 0.027017 0.062208 Vib (V=0) 14 0.105806D+01 0.024511 0.056439 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101863D+07 6.008017 13.833969 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014185 -0.000010978 -0.000002511 2 8 -0.000010914 -0.000000589 -0.000008929 3 6 0.000004364 0.000007396 0.000011718 4 8 0.000000037 0.000002891 0.000002524 5 8 0.000002936 -0.000004182 0.000006765 6 6 -0.000000286 0.000002520 0.000003792 7 1 0.000012768 -0.000013238 0.000003767 8 6 0.000001576 0.000013468 -0.000007641 9 1 0.000000840 0.000004664 0.000000763 10 6 0.000006959 -0.000014841 -0.000055635 11 1 0.000014009 -0.000001001 -0.000005767 12 6 0.000015066 0.000053523 -0.000014973 13 1 0.000007755 0.000002545 0.000001734 14 6 -0.000004262 -0.000016329 0.000038279 15 1 -0.000001494 -0.000003907 0.000003485 16 1 0.000001819 0.000004365 0.000000307 17 6 0.000004776 -0.000022345 -0.000012533 18 1 -0.000000070 0.000007211 0.000006086 19 1 -0.000007061 -0.000007665 0.000003564 20 6 -0.000027870 0.000020808 0.000011018 21 6 -0.000012475 -0.000028416 0.000003102 22 1 0.000002231 0.000002179 0.000005624 23 1 0.000003480 0.000001920 0.000005460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055635 RMS 0.000014001 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037695 RMS 0.000007173 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 0.00812 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 0.03671 0.03787 0.03817 Eigenvalues --- 0.03884 0.04445 0.04966 0.04989 0.06276 Eigenvalues --- 0.06518 0.07151 0.07721 0.07987 0.08413 Eigenvalues --- 0.09241 0.11053 0.11084 0.11591 0.12009 Eigenvalues --- 0.13308 0.14381 0.16821 0.17315 0.25815 Eigenvalues --- 0.30816 0.31428 0.31613 0.32106 0.33626 Eigenvalues --- 0.34302 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37295 0.38079 0.38880 0.39483 0.40226 Eigenvalues --- 0.40627 0.43482 0.50255 0.53249 0.60943 Eigenvalues --- 0.67501 1.17545 1.18485 Eigenvectors required to have negative eigenvalues: R9 R11 R8 D20 D18 1 0.56846 0.56822 -0.14907 0.13629 -0.13624 R17 R14 R23 D72 D57 1 -0.13102 -0.13099 0.12992 0.11396 -0.11394 Angle between quadratic step and forces= 75.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028382 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66381 0.00001 0.00000 0.00001 0.00001 2.66382 R2 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R3 2.81226 0.00001 0.00000 0.00001 0.00001 2.81227 R4 2.66382 0.00001 0.00000 0.00000 0.00000 2.66382 R5 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R6 2.81223 0.00001 0.00000 0.00004 0.00004 2.81227 R7 2.06466 0.00001 0.00000 0.00002 0.00002 2.06467 R8 2.66473 0.00001 0.00000 -0.00001 -0.00001 2.66472 R9 4.10116 0.00000 0.00000 0.00029 0.00029 4.10145 R10 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R11 4.10164 -0.00001 0.00000 -0.00019 -0.00019 4.10145 R12 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R13 2.81513 0.00004 0.00000 0.00012 0.00012 2.81524 R14 2.63502 -0.00002 0.00000 -0.00003 -0.00003 2.63499 R15 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R16 2.81530 -0.00001 0.00000 -0.00005 -0.00005 2.81524 R17 2.63507 -0.00003 0.00000 -0.00008 -0.00008 2.63499 R18 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12409 R19 2.12815 0.00000 0.00000 -0.00001 -0.00001 2.12815 R20 2.87631 -0.00001 0.00000 0.00000 0.00000 2.87632 R21 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R22 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R23 2.63956 -0.00004 0.00000 -0.00006 -0.00006 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 2.02630 0.00000 0.00000 0.00001 0.00001 2.02631 A2 1.90331 -0.00001 0.00000 -0.00002 -0.00002 1.90330 A3 2.35356 0.00000 0.00000 0.00001 0.00001 2.35357 A4 1.88350 0.00000 0.00000 0.00001 0.00001 1.88351 A5 2.02631 0.00000 0.00000 0.00000 0.00000 2.02631 A6 1.90329 0.00000 0.00000 0.00000 0.00000 1.90330 A7 2.35358 0.00000 0.00000 -0.00001 -0.00001 2.35357 A8 2.10155 0.00000 0.00000 0.00000 0.00000 2.10155 A9 1.86724 0.00000 0.00000 0.00003 0.00003 1.86726 A10 1.73810 0.00001 0.00000 0.00006 0.00006 1.73816 A11 2.19864 0.00000 0.00000 0.00013 0.00013 2.19878 A12 1.56451 -0.00001 0.00000 -0.00029 -0.00029 1.56423 A13 1.87524 0.00000 0.00000 -0.00007 -0.00007 1.87516 A14 1.86728 0.00000 0.00000 -0.00002 -0.00002 1.86726 A15 2.10159 0.00000 0.00000 -0.00004 -0.00004 2.10155 A16 1.73805 0.00001 0.00000 0.00011 0.00011 1.73816 A17 2.19872 0.00000 0.00000 0.00006 0.00006 2.19878 A18 1.87515 -0.00001 0.00000 0.00001 0.00001 1.87516 A19 1.56433 0.00000 0.00000 -0.00011 -0.00011 1.56423 A20 1.70257 0.00000 0.00000 0.00006 0.00006 1.70263 A21 1.74172 0.00001 0.00000 0.00011 0.00011 1.74184 A22 1.61837 0.00000 0.00000 0.00016 0.00016 1.61852 A23 2.02204 0.00000 0.00000 0.00005 0.00005 2.02209 A24 2.10293 0.00000 0.00000 -0.00012 -0.00012 2.10281 A25 2.08913 0.00000 0.00000 -0.00006 -0.00006 2.08907 A26 1.70256 0.00000 0.00000 0.00008 0.00008 1.70263 A27 1.74195 0.00001 0.00000 -0.00011 -0.00011 1.74184 A28 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A29 2.02213 -0.00001 0.00000 -0.00004 -0.00004 2.02209 A30 2.10291 0.00000 0.00000 -0.00010 -0.00010 2.10281 A31 2.08891 0.00001 0.00000 0.00015 0.00015 2.08907 A32 1.92415 0.00001 0.00000 0.00001 0.00001 1.92416 A33 1.87305 0.00000 0.00000 -0.00005 -0.00005 1.87300 A34 1.98129 -0.00001 0.00000 -0.00003 -0.00003 1.98125 A35 1.85499 0.00000 0.00000 0.00004 0.00004 1.85503 A36 1.92035 0.00000 0.00000 -0.00004 -0.00004 1.92031 A37 1.90506 0.00000 0.00000 0.00008 0.00008 1.90514 A38 1.98132 -0.00001 0.00000 -0.00006 -0.00006 1.98125 A39 1.92407 0.00001 0.00000 0.00008 0.00008 1.92416 A40 1.87293 0.00000 0.00000 0.00006 0.00006 1.87300 A41 1.92037 0.00000 0.00000 -0.00007 -0.00007 1.92031 A42 1.90505 0.00000 0.00000 0.00009 0.00009 1.90514 A43 1.85514 0.00000 0.00000 -0.00011 -0.00011 1.85503 A44 2.06152 0.00001 0.00000 0.00000 0.00000 2.06152 A45 2.10778 0.00000 0.00000 0.00001 0.00001 2.10780 A46 2.10128 -0.00001 0.00000 0.00001 0.00001 2.10129 A47 2.06157 0.00000 0.00000 -0.00005 -0.00005 2.06152 A48 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A49 2.10122 0.00000 0.00000 0.00006 0.00006 2.10129 D1 -3.12275 -0.00001 0.00000 -0.00041 -0.00041 -3.12316 D2 0.01643 0.00000 0.00000 -0.00030 -0.00030 0.01613 D3 -2.68130 0.00000 0.00000 -0.00029 -0.00029 -2.68159 D4 -0.00998 0.00000 0.00000 0.00006 0.00006 -0.00992 D5 1.93923 0.00000 0.00000 0.00001 0.00001 1.93924 D6 0.45724 0.00000 0.00000 -0.00015 -0.00015 0.45709 D7 3.12855 0.00000 0.00000 0.00020 0.00020 3.12875 D8 -1.20542 0.00000 0.00000 0.00015 0.00015 -1.20527 D9 3.12275 0.00000 0.00000 0.00041 0.00041 3.12316 D10 -0.01655 0.00001 0.00000 0.00042 0.00042 -0.01613 D11 0.01030 -0.00001 0.00000 -0.00038 -0.00038 0.00992 D12 2.68195 0.00000 0.00000 -0.00036 -0.00036 2.68159 D13 -1.93881 0.00000 0.00000 -0.00043 -0.00043 -1.93924 D14 -3.12838 0.00000 0.00000 -0.00037 -0.00037 -3.12875 D15 -0.45673 0.00000 0.00000 -0.00035 -0.00035 -0.45709 D16 1.20569 0.00000 0.00000 -0.00042 -0.00042 1.20527 D17 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D18 -2.63817 0.00000 0.00000 0.00020 0.00020 -2.63797 D19 1.85275 0.00001 0.00000 0.00031 0.00031 1.85306 D20 2.63745 0.00001 0.00000 0.00052 0.00052 2.63797 D21 -0.00053 0.00000 0.00000 0.00053 0.00053 0.00000 D22 -1.79279 0.00001 0.00000 0.00063 0.00063 -1.79216 D23 -1.85320 0.00000 0.00000 0.00014 0.00014 -1.85306 D24 1.79200 -0.00001 0.00000 0.00016 0.00016 1.79216 D25 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D26 1.18819 0.00000 0.00000 -0.00016 -0.00016 1.18804 D27 -0.87123 0.00001 0.00000 -0.00011 -0.00011 -0.87134 D28 -2.97886 0.00000 0.00000 -0.00025 -0.00025 -2.97911 D29 -0.92046 0.00000 0.00000 -0.00011 -0.00011 -0.92058 D30 -2.97988 0.00001 0.00000 -0.00006 -0.00006 -2.97995 D31 1.19567 0.00000 0.00000 -0.00020 -0.00020 1.19547 D32 3.13112 0.00001 0.00000 -0.00013 -0.00013 3.13099 D33 1.07170 0.00001 0.00000 -0.00008 -0.00008 1.07162 D34 -1.03593 0.00000 0.00000 -0.00022 -0.00022 -1.03615 D35 -1.18776 -0.00001 0.00000 -0.00027 -0.00027 -1.18803 D36 0.87151 0.00000 0.00000 -0.00018 -0.00018 0.87134 D37 2.97930 0.00000 0.00000 -0.00019 -0.00019 2.97911 D38 -3.13069 -0.00001 0.00000 -0.00030 -0.00030 -3.13099 D39 -1.07141 0.00000 0.00000 -0.00021 -0.00021 -1.07162 D40 1.03637 0.00000 0.00000 -0.00022 -0.00022 1.03615 D41 0.92090 -0.00001 0.00000 -0.00032 -0.00032 0.92058 D42 2.98017 0.00000 0.00000 -0.00023 -0.00023 2.97995 D43 -1.19523 0.00000 0.00000 -0.00024 -0.00024 -1.19547 D44 -1.01142 0.00000 0.00000 -0.00022 -0.00022 -1.01165 D45 -3.02454 0.00000 0.00000 -0.00025 -0.00025 -3.02479 D46 1.15210 0.00000 0.00000 -0.00030 -0.00030 1.15180 D47 0.79332 0.00001 0.00000 -0.00008 -0.00008 0.79324 D48 -1.21980 0.00000 0.00000 -0.00011 -0.00011 -1.21990 D49 2.95684 0.00000 0.00000 -0.00015 -0.00015 2.95669 D50 -2.73684 0.00000 0.00000 -0.00046 -0.00046 -2.73730 D51 1.53323 0.00000 0.00000 -0.00049 -0.00049 1.53274 D52 -0.57332 0.00000 0.00000 -0.00053 -0.00053 -0.57385 D53 -1.19635 -0.00001 0.00000 -0.00006 -0.00006 -1.19642 D54 1.77596 0.00000 0.00000 0.00009 0.00009 1.77605 D55 -2.94883 0.00000 0.00000 -0.00021 -0.00021 -2.94904 D56 0.02348 0.00000 0.00000 -0.00006 -0.00006 0.02342 D57 0.59953 0.00000 0.00000 0.00015 0.00015 0.59968 D58 -2.71134 0.00001 0.00000 0.00030 0.00030 -2.71104 D59 -1.15140 -0.00001 0.00000 -0.00040 -0.00040 -1.15180 D60 1.01212 -0.00001 0.00000 -0.00047 -0.00047 1.01165 D61 3.02531 -0.00001 0.00000 -0.00052 -0.00052 3.02479 D62 -2.95626 -0.00001 0.00000 -0.00042 -0.00042 -2.95669 D63 -0.79275 -0.00001 0.00000 -0.00049 -0.00049 -0.79324 D64 1.22045 -0.00001 0.00000 -0.00054 -0.00054 1.21990 D65 0.57427 0.00000 0.00000 -0.00042 -0.00042 0.57385 D66 2.73779 0.00000 0.00000 -0.00050 -0.00050 2.73730 D67 -1.53220 0.00000 0.00000 -0.00054 -0.00054 -1.53274 D68 1.19649 0.00001 0.00000 -0.00008 -0.00008 1.19642 D69 -1.77583 0.00000 0.00000 -0.00021 -0.00021 -1.77605 D70 2.94904 0.00000 0.00000 0.00000 0.00000 2.94904 D71 -0.02329 0.00000 0.00000 -0.00013 -0.00013 -0.02342 D72 -0.59970 -0.00001 0.00000 0.00002 0.00002 -0.59968 D73 2.71116 -0.00001 0.00000 -0.00011 -0.00011 2.71104 D74 -0.00064 0.00000 0.00000 0.00064 0.00064 0.00000 D75 -2.16617 0.00000 0.00000 0.00063 0.00063 -2.16554 D76 2.08764 0.00000 0.00000 0.00074 0.00074 2.08838 D77 2.16495 0.00000 0.00000 0.00059 0.00059 2.16554 D78 -0.00058 0.00000 0.00000 0.00058 0.00058 0.00000 D79 -2.02996 0.00000 0.00000 0.00069 0.00069 -2.02927 D80 -2.08905 0.00001 0.00000 0.00067 0.00067 -2.08838 D81 2.02861 0.00000 0.00000 0.00066 0.00066 2.02927 D82 -0.00077 0.00000 0.00000 0.00077 0.00077 0.00000 D83 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D84 -2.97304 0.00000 0.00000 -0.00008 -0.00008 -2.97312 D85 2.97291 0.00000 0.00000 0.00021 0.00021 2.97312 D86 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001234 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-3.947166D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4096 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2205 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4882 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4096 -DE/DX = 0.0 ! ! R5 R(3,4) 1.2205 -DE/DX = 0.0 ! ! R6 R(3,8) 1.4882 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0926 -DE/DX = 0.0 ! ! R8 R(6,8) 1.4101 -DE/DX = 0.0 ! ! R9 R(6,12) 2.1702 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0926 -DE/DX = 0.0 ! ! R11 R(8,10) 2.1705 -DE/DX = 0.0 ! ! R12 R(10,11) 1.1023 -DE/DX = 0.0 ! ! R13 R(10,14) 1.4897 -DE/DX = 0.0 ! ! R14 R(10,21) 1.3944 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1022 -DE/DX = 0.0 ! ! R16 R(12,17) 1.4898 -DE/DX = 0.0 ! ! R17 R(12,20) 1.3944 -DE/DX = 0.0 ! ! R18 R(14,15) 1.124 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1262 -DE/DX = 0.0 ! ! R20 R(14,17) 1.5221 -DE/DX = 0.0 ! ! R21 R(17,18) 1.124 -DE/DX = 0.0 ! ! R22 R(17,19) 1.1262 -DE/DX = 0.0 ! ! R23 R(20,21) 1.3968 -DE/DX = 0.0 ! ! R24 R(20,23) 1.0995 -DE/DX = 0.0 ! ! R25 R(21,22) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,5) 116.0987 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.0518 -DE/DX = 0.0 ! ! A3 A(5,1,6) 134.8493 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9164 -DE/DX = 0.0 ! ! A5 A(2,3,4) 116.099 -DE/DX = 0.0 ! ! A6 A(2,3,8) 109.0507 -DE/DX = 0.0 ! ! A7 A(4,3,8) 134.85 -DE/DX = 0.0 ! ! A8 A(1,6,7) 120.4099 -DE/DX = 0.0 ! ! A9 A(1,6,8) 106.9847 -DE/DX = 0.0 ! ! A10 A(1,6,12) 99.5859 -DE/DX = 0.0 ! ! A11 A(7,6,8) 125.9731 -DE/DX = 0.0 ! ! A12 A(7,6,12) 89.6399 -DE/DX = 0.0 ! ! A13 A(8,6,12) 107.4431 -DE/DX = 0.0 ! ! A14 A(3,8,6) 106.9872 -DE/DX = 0.0 ! ! A15 A(3,8,9) 120.4123 -DE/DX = 0.0 ! ! A16 A(3,8,10) 99.5831 -DE/DX = 0.0 ! ! A17 A(6,8,9) 125.9775 -DE/DX = 0.0 ! ! A18 A(6,8,10) 107.4382 -DE/DX = 0.0 ! ! A19 A(9,8,10) 89.6298 -DE/DX = 0.0 ! ! A20 A(8,10,11) 97.5503 -DE/DX = 0.0 ! ! A21 A(8,10,14) 99.7935 -DE/DX = 0.0 ! ! A22 A(8,10,21) 92.7256 -DE/DX = 0.0 ! ! A23 A(11,10,14) 115.8543 -DE/DX = 0.0 ! ! A24 A(11,10,21) 120.4891 -DE/DX = 0.0 ! ! A25 A(14,10,21) 119.6985 -DE/DX = 0.0 ! ! A26 A(6,12,13) 97.5492 -DE/DX = 0.0 ! ! A27 A(6,12,17) 99.8061 -DE/DX = 0.0 ! ! A28 A(6,12,20) 92.7344 -DE/DX = 0.0 ! ! A29 A(13,12,17) 115.8598 -DE/DX = 0.0 ! ! A30 A(13,12,20) 120.488 -DE/DX = 0.0 ! ! A31 A(17,12,20) 119.686 -DE/DX = 0.0 ! ! A32 A(10,14,15) 110.2457 -DE/DX = 0.0 ! ! A33 A(10,14,16) 107.3176 -DE/DX = 0.0 ! ! A34 A(10,14,17) 113.5194 -DE/DX = 0.0 ! ! A35 A(15,14,16) 106.2829 -DE/DX = 0.0 ! ! A36 A(15,14,17) 110.0279 -DE/DX = 0.0 ! ! A37 A(16,14,17) 109.1518 -DE/DX = 0.0 ! ! A38 A(12,17,14) 113.5211 -DE/DX = 0.0 ! ! A39 A(12,17,18) 110.2413 -DE/DX = 0.0 ! ! A40 A(12,17,19) 107.3112 -DE/DX = 0.0 ! ! A41 A(14,17,18) 110.0293 -DE/DX = 0.0 ! ! A42 A(14,17,19) 109.1512 -DE/DX = 0.0 ! ! A43 A(18,17,19) 106.2915 -DE/DX = 0.0 ! ! A44 A(12,20,21) 118.1162 -DE/DX = 0.0 ! ! A45 A(12,20,23) 120.7671 -DE/DX = 0.0 ! ! A46 A(21,20,23) 120.3945 -DE/DX = 0.0 ! ! A47 A(10,21,20) 118.119 -DE/DX = 0.0 ! ! A48 A(10,21,22) 120.7675 -DE/DX = 0.0 ! ! A49 A(20,21,22) 120.3913 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -178.9201 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 0.9413 -DE/DX = 0.0 ! ! D3 D(2,1,6,7) -153.6269 -DE/DX = 0.0 ! ! D4 D(2,1,6,8) -0.572 -DE/DX = 0.0 ! ! D5 D(2,1,6,12) 111.1098 -DE/DX = 0.0 ! ! D6 D(5,1,6,7) 26.1977 -DE/DX = 0.0 ! ! D7 D(5,1,6,8) 179.2525 -DE/DX = 0.0 ! ! D8 D(5,1,6,12) -69.0656 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 178.9201 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -0.9481 -DE/DX = 0.0 ! ! D11 D(2,3,8,6) 0.5904 -DE/DX = 0.0 ! ! D12 D(2,3,8,9) 153.6642 -DE/DX = 0.0 ! ! D13 D(2,3,8,10) -111.0857 -DE/DX = 0.0 ! ! D14 D(4,3,8,6) -179.2427 -DE/DX = 0.0 ! ! D15 D(4,3,8,9) -26.169 -DE/DX = 0.0 ! ! D16 D(4,3,8,10) 69.0812 -DE/DX = 0.0 ! ! D17 D(1,6,8,3) -0.0109 -DE/DX = 0.0 ! ! D18 D(1,6,8,9) -151.1562 -DE/DX = 0.0 ! ! D19 D(1,6,8,10) 106.1548 -DE/DX = 0.0 ! ! D20 D(7,6,8,3) 151.115 -DE/DX = 0.0 ! ! D21 D(7,6,8,9) -0.0303 -DE/DX = 0.0 ! ! D22 D(7,6,8,10) -102.7193 -DE/DX = 0.0 ! ! D23 D(12,6,8,3) -106.1806 -DE/DX = 0.0 ! ! D24 D(12,6,8,9) 102.674 -DE/DX = 0.0 ! ! D25 D(12,6,8,10) -0.015 -DE/DX = 0.0 ! ! D26 D(1,6,12,13) 68.0785 -DE/DX = 0.0 ! ! D27 D(1,6,12,17) -49.9177 -DE/DX = 0.0 ! ! D28 D(1,6,12,20) -170.6759 -DE/DX = 0.0 ! ! D29 D(7,6,12,13) -52.7386 -DE/DX = 0.0 ! ! D30 D(7,6,12,17) -170.7348 -DE/DX = 0.0 ! ! D31 D(7,6,12,20) 68.507 -DE/DX = 0.0 ! ! D32 D(8,6,12,13) 179.3998 -DE/DX = 0.0 ! ! D33 D(8,6,12,17) 61.4037 -DE/DX = 0.0 ! ! D34 D(8,6,12,20) -59.3546 -DE/DX = 0.0 ! ! D35 D(3,8,10,11) -68.0536 -DE/DX = 0.0 ! ! D36 D(3,8,10,14) 49.9341 -DE/DX = 0.0 ! ! D37 D(3,8,10,21) 170.7011 -DE/DX = 0.0 ! ! D38 D(6,8,10,11) -179.3751 -DE/DX = 0.0 ! ! D39 D(6,8,10,14) -61.3874 -DE/DX = 0.0 ! ! D40 D(6,8,10,21) 59.3797 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) 52.7637 -DE/DX = 0.0 ! ! D42 D(9,8,10,14) 170.7514 -DE/DX = 0.0 ! ! D43 D(9,8,10,21) -68.4816 -DE/DX = 0.0 ! ! D44 D(8,10,14,15) -57.9503 -DE/DX = 0.0 ! ! D45 D(8,10,14,16) -173.2934 -DE/DX = 0.0 ! ! D46 D(8,10,14,17) 66.0104 -DE/DX = 0.0 ! ! D47 D(11,10,14,15) 45.4537 -DE/DX = 0.0 ! ! D48 D(11,10,14,16) -69.8893 -DE/DX = 0.0 ! ! D49 D(11,10,14,17) 169.4144 -DE/DX = 0.0 ! ! D50 D(21,10,14,15) -156.8093 -DE/DX = 0.0 ! ! D51 D(21,10,14,16) 87.8476 -DE/DX = 0.0 ! ! D52 D(21,10,14,17) -32.8486 -DE/DX = 0.0 ! ! D53 D(8,10,21,20) -68.546 -DE/DX = 0.0 ! ! D54 D(8,10,21,22) 101.7548 -DE/DX = 0.0 ! ! D55 D(11,10,21,20) -168.9556 -DE/DX = 0.0 ! ! D56 D(11,10,21,22) 1.3453 -DE/DX = 0.0 ! ! D57 D(14,10,21,20) 34.3507 -DE/DX = 0.0 ! ! D58 D(14,10,21,22) -155.3485 -DE/DX = 0.0 ! ! D59 D(6,12,17,14) -65.9703 -DE/DX = 0.0 ! ! D60 D(6,12,17,18) 57.9902 -DE/DX = 0.0 ! ! D61 D(6,12,17,19) 173.3376 -DE/DX = 0.0 ! ! D62 D(13,12,17,14) -169.3815 -DE/DX = 0.0 ! ! D63 D(13,12,17,18) -45.4211 -DE/DX = 0.0 ! ! D64 D(13,12,17,19) 69.9264 -DE/DX = 0.0 ! ! D65 D(20,12,17,14) 32.9034 -DE/DX = 0.0 ! ! D66 D(20,12,17,18) 156.8639 -DE/DX = 0.0 ! ! D67 D(20,12,17,19) -87.7887 -DE/DX = 0.0 ! ! D68 D(6,12,20,21) 68.5541 -DE/DX = 0.0 ! ! D69 D(6,12,20,23) -101.7477 -DE/DX = 0.0 ! ! D70 D(13,12,20,21) 168.9675 -DE/DX = 0.0 ! ! D71 D(13,12,20,23) -1.3342 -DE/DX = 0.0 ! ! D72 D(17,12,20,21) -34.3603 -DE/DX = 0.0 ! ! D73 D(17,12,20,23) 155.3379 -DE/DX = 0.0 ! ! D74 D(10,14,17,12) -0.0367 -DE/DX = 0.0 ! ! D75 D(10,14,17,18) -124.1123 -DE/DX = 0.0 ! ! D76 D(10,14,17,19) 119.6128 -DE/DX = 0.0 ! ! D77 D(15,14,17,12) 124.0423 -DE/DX = 0.0 ! ! D78 D(15,14,17,18) -0.0333 -DE/DX = 0.0 ! ! D79 D(15,14,17,19) -116.3082 -DE/DX = 0.0 ! ! D80 D(16,14,17,12) -119.6937 -DE/DX = 0.0 ! ! D81 D(16,14,17,18) 116.2307 -DE/DX = 0.0 ! ! D82 D(16,14,17,19) -0.0442 -DE/DX = 0.0 ! ! D83 D(12,20,21,10) -0.004 -DE/DX = 0.0 ! ! D84 D(12,20,21,22) -170.3428 -DE/DX = 0.0 ! ! D85 D(23,20,21,10) 170.3353 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 26 13:37:00 2016.