Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4936. 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)-product.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt am1 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.86834 2.42396 -0.03194 O -0.14508 3.42107 0.69512 C 1.11154 2.904 1.14177 O 2.08668 3.62785 1.89679 O -2.15984 2.59824 -0.62063 C -0.03915 1.14496 -0.07764 H 0.14128 0.89872 -1.10317 C 1.24298 1.45582 0.68243 H 2.08979 1.33921 0.03883 C -0.73678 -0.03795 0.61923 H -1.55272 -0.3767 0.01558 C 1.39103 0.52393 1.8995 H 2.30406 0.7473 2.41076 C 0.27058 -1.18669 0.81216 H 0.63928 -1.5017 -0.14164 H -0.21414 -2.00859 1.29635 C 1.41365 -0.94088 1.42471 H 2.23954 -1.08779 0.76046 H 1.51652 -1.58836 2.27034 C 0.20237 0.73538 2.85553 C -1.26744 0.41543 1.99198 H -2.27963 0.50878 2.32615 H 0.27168 1.03054 3.88168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4304 estimate D2E/DX2 ! ! R2 R(1,5) 1.43 estimate D2E/DX2 ! ! R3 R(1,6) 1.525 estimate D2E/DX2 ! ! R4 R(2,3) 1.4304 estimate D2E/DX2 ! ! R5 R(3,4) 1.43 estimate D2E/DX2 ! ! R6 R(3,8) 1.525 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.5226 estimate D2E/DX2 ! ! R9 R(6,10) 1.54 estimate D2E/DX2 ! ! R10 R(8,9) 1.07 estimate D2E/DX2 ! ! R11 R(8,12) 1.54 estimate D2E/DX2 ! ! R12 R(10,11) 1.07 estimate D2E/DX2 ! ! R13 R(10,14) 1.54 estimate D2E/DX2 ! ! R14 R(10,21) 1.54 estimate D2E/DX2 ! ! R15 R(12,13) 1.07 estimate D2E/DX2 ! ! R16 R(12,17) 1.54 estimate D2E/DX2 ! ! R17 R(12,20) 1.54 estimate D2E/DX2 ! ! R18 R(14,15) 1.07 estimate D2E/DX2 ! ! R19 R(14,16) 1.07 estimate D2E/DX2 ! ! R20 R(14,17) 1.32 estimate D2E/DX2 ! ! R21 R(17,18) 1.07 estimate D2E/DX2 ! ! R22 R(17,19) 1.07 estimate D2E/DX2 ! ! R23 R(20,21) 1.7345 estimate D2E/DX2 ! ! R24 R(20,23) 1.07 estimate D2E/DX2 ! ! R25 R(21,22) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 125.5186 estimate D2E/DX2 ! ! A2 A(2,1,6) 108.9629 estimate D2E/DX2 ! ! A3 A(5,1,6) 125.5186 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.5455 estimate D2E/DX2 ! ! A5 A(2,3,4) 125.5186 estimate D2E/DX2 ! ! A6 A(2,3,8) 108.9629 estimate D2E/DX2 ! ! A7 A(4,3,8) 125.5186 estimate D2E/DX2 ! ! A8 A(1,6,7) 108.2654 estimate D2E/DX2 ! ! A9 A(1,6,8) 105.7644 estimate D2E/DX2 ! ! A10 A(1,6,10) 112.6034 estimate D2E/DX2 ! ! A11 A(7,6,8) 112.5474 estimate D2E/DX2 ! ! A12 A(7,6,10) 109.4712 estimate D2E/DX2 ! ! A13 A(8,6,10) 108.2042 estimate D2E/DX2 ! ! A14 A(3,8,6) 105.7643 estimate D2E/DX2 ! ! A15 A(3,8,9) 110.6638 estimate D2E/DX2 ! ! A16 A(3,8,12) 110.1748 estimate D2E/DX2 ! ! A17 A(6,8,9) 110.1159 estimate D2E/DX2 ! ! A18 A(6,8,12) 110.6055 estimate D2E/DX2 ! ! A19 A(9,8,12) 109.4712 estimate D2E/DX2 ! ! A20 A(6,10,11) 109.4712 estimate D2E/DX2 ! ! A21 A(6,10,14) 109.4712 estimate D2E/DX2 ! ! A22 A(6,10,21) 109.4712 estimate D2E/DX2 ! ! A23 A(11,10,14) 109.4713 estimate D2E/DX2 ! ! A24 A(11,10,21) 109.4712 estimate D2E/DX2 ! ! A25 A(14,10,21) 109.4712 estimate D2E/DX2 ! ! A26 A(8,12,13) 109.4712 estimate D2E/DX2 ! ! A27 A(8,12,17) 109.4712 estimate D2E/DX2 ! ! A28 A(8,12,20) 109.4712 estimate D2E/DX2 ! ! A29 A(13,12,17) 109.4713 estimate D2E/DX2 ! ! A30 A(13,12,20) 109.4712 estimate D2E/DX2 ! ! A31 A(17,12,20) 109.4712 estimate D2E/DX2 ! ! A32 A(10,14,15) 109.4712 estimate D2E/DX2 ! ! A33 A(10,14,16) 109.4712 estimate D2E/DX2 ! ! A34 A(10,14,17) 119.0581 estimate D2E/DX2 ! ! A35 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A36 A(15,14,17) 99.7933 estimate D2E/DX2 ! ! A37 A(16,14,17) 108.9871 estimate D2E/DX2 ! ! A38 A(12,17,14) 107.9082 estimate D2E/DX2 ! ! A39 A(12,17,18) 109.4712 estimate D2E/DX2 ! ! A40 A(12,17,19) 109.4712 estimate D2E/DX2 ! ! A41 A(14,17,18) 110.7786 estimate D2E/DX2 ! ! A42 A(14,17,19) 109.7138 estimate D2E/DX2 ! ! A43 A(18,17,19) 109.4713 estimate D2E/DX2 ! ! A44 A(12,20,21) 108.643 estimate D2E/DX2 ! ! A45 A(12,20,23) 125.6785 estimate D2E/DX2 ! ! A46 A(21,20,23) 125.6785 estimate D2E/DX2 ! ! A47 A(10,21,20) 101.8942 estimate D2E/DX2 ! ! A48 A(10,21,22) 129.0529 estimate D2E/DX2 ! ! A49 A(20,21,22) 129.0529 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D3 D(2,1,6,7) -120.847 estimate D2E/DX2 ! ! D4 D(2,1,6,8) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,10) 117.9793 estimate D2E/DX2 ! ! D6 D(5,1,6,7) 59.153 estimate D2E/DX2 ! ! D7 D(5,1,6,8) 180.0 estimate D2E/DX2 ! ! D8 D(5,1,6,10) -62.0207 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,8,6) 0.0 estimate D2E/DX2 ! ! D12 D(2,3,8,9) 119.2356 estimate D2E/DX2 ! ! D13 D(2,3,8,12) -119.5586 estimate D2E/DX2 ! ! D14 D(4,3,8,6) -180.0 estimate D2E/DX2 ! ! D15 D(4,3,8,9) -60.7644 estimate D2E/DX2 ! ! D16 D(4,3,8,12) 60.4414 estimate D2E/DX2 ! ! D17 D(1,6,8,3) 0.0 estimate D2E/DX2 ! ! D18 D(1,6,8,9) -119.5967 estimate D2E/DX2 ! ! D19 D(1,6,8,12) 119.2747 estimate D2E/DX2 ! ! D20 D(7,6,8,3) 118.0231 estimate D2E/DX2 ! ! D21 D(7,6,8,9) -1.5736 estimate D2E/DX2 ! ! D22 D(7,6,8,12) -122.7021 estimate D2E/DX2 ! ! D23 D(10,6,8,3) -120.8807 estimate D2E/DX2 ! ! D24 D(10,6,8,9) 119.5226 estimate D2E/DX2 ! ! D25 D(10,6,8,12) -1.606 estimate D2E/DX2 ! ! D26 D(1,6,10,11) 72.5972 estimate D2E/DX2 ! ! D27 D(1,6,10,14) -167.4028 estimate D2E/DX2 ! ! D28 D(1,6,10,21) -47.4028 estimate D2E/DX2 ! ! D29 D(7,6,10,11) -47.8859 estimate D2E/DX2 ! ! D30 D(7,6,10,14) 72.1141 estimate D2E/DX2 ! ! D31 D(7,6,10,21) -167.8859 estimate D2E/DX2 ! ! D32 D(8,6,10,11) -170.8701 estimate D2E/DX2 ! ! D33 D(8,6,10,14) -50.8701 estimate D2E/DX2 ! ! D34 D(8,6,10,21) 69.1299 estimate D2E/DX2 ! ! D35 D(3,8,12,13) -64.3137 estimate D2E/DX2 ! ! D36 D(3,8,12,17) 175.6863 estimate D2E/DX2 ! ! D37 D(3,8,12,20) 55.6863 estimate D2E/DX2 ! ! D38 D(6,8,12,13) 179.1113 estimate D2E/DX2 ! ! D39 D(6,8,12,17) 59.1113 estimate D2E/DX2 ! ! D40 D(6,8,12,20) -60.8887 estimate D2E/DX2 ! ! D41 D(9,8,12,13) 57.6014 estimate D2E/DX2 ! ! D42 D(9,8,12,17) -62.3986 estimate D2E/DX2 ! ! D43 D(9,8,12,20) 177.6014 estimate D2E/DX2 ! ! D44 D(6,10,14,15) -60.0 estimate D2E/DX2 ! ! D45 D(6,10,14,16) -180.0 estimate D2E/DX2 ! ! D46 D(6,10,14,17) 53.7557 estimate D2E/DX2 ! ! D47 D(11,10,14,15) 60.0 estimate D2E/DX2 ! ! D48 D(11,10,14,16) -60.0 estimate D2E/DX2 ! ! D49 D(11,10,14,17) 173.7557 estimate D2E/DX2 ! ! D50 D(21,10,14,15) 180.0 estimate D2E/DX2 ! ! D51 D(21,10,14,16) 60.0 estimate D2E/DX2 ! ! D52 D(21,10,14,17) -66.2443 estimate D2E/DX2 ! ! D53 D(6,10,21,20) -66.4246 estimate D2E/DX2 ! ! D54 D(6,10,21,22) 113.5754 estimate D2E/DX2 ! ! D55 D(11,10,21,20) 173.5754 estimate D2E/DX2 ! ! D56 D(11,10,21,22) -6.4246 estimate D2E/DX2 ! ! D57 D(14,10,21,20) 53.5754 estimate D2E/DX2 ! ! D58 D(14,10,21,22) -126.4246 estimate D2E/DX2 ! ! D59 D(8,12,17,14) -60.6429 estimate D2E/DX2 ! ! D60 D(8,12,17,18) 60.0 estimate D2E/DX2 ! ! D61 D(8,12,17,19) 180.0 estimate D2E/DX2 ! ! D62 D(13,12,17,14) 179.3571 estimate D2E/DX2 ! ! D63 D(13,12,17,18) -60.0 estimate D2E/DX2 ! ! D64 D(13,12,17,19) 60.0 estimate D2E/DX2 ! ! D65 D(20,12,17,14) 59.3571 estimate D2E/DX2 ! ! D66 D(20,12,17,18) 180.0 estimate D2E/DX2 ! ! D67 D(20,12,17,19) -60.0 estimate D2E/DX2 ! ! D68 D(8,12,20,21) 58.2666 estimate D2E/DX2 ! ! D69 D(8,12,20,23) -121.7334 estimate D2E/DX2 ! ! D70 D(13,12,20,21) 178.2665 estimate D2E/DX2 ! ! D71 D(13,12,20,23) -1.7335 estimate D2E/DX2 ! ! D72 D(17,12,20,21) -61.7334 estimate D2E/DX2 ! ! D73 D(17,12,20,23) 118.2666 estimate D2E/DX2 ! ! D74 D(10,14,17,12) 3.9014 estimate D2E/DX2 ! ! D75 D(10,14,17,18) -115.9194 estimate D2E/DX2 ! ! D76 D(10,14,17,19) 123.1045 estimate D2E/DX2 ! ! D77 D(15,14,17,12) 122.775 estimate D2E/DX2 ! ! D78 D(15,14,17,18) 2.9542 estimate D2E/DX2 ! ! D79 D(15,14,17,19) -118.0219 estimate D2E/DX2 ! ! D80 D(16,14,17,12) -122.5723 estimate D2E/DX2 ! ! D81 D(16,14,17,18) 117.6069 estimate D2E/DX2 ! ! D82 D(16,14,17,19) -3.3692 estimate D2E/DX2 ! ! D83 D(12,20,21,10) 3.2942 estimate D2E/DX2 ! ! D84 D(12,20,21,22) -176.7058 estimate D2E/DX2 ! ! D85 D(23,20,21,10) -176.7058 estimate D2E/DX2 ! ! D86 D(23,20,21,22) 3.2942 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868342 2.423959 -0.031943 2 8 0 -0.145080 3.421072 0.695119 3 6 0 1.111542 2.904001 1.141772 4 8 0 2.086680 3.627852 1.896786 5 8 0 -2.159840 2.598243 -0.620635 6 6 0 -0.039147 1.144956 -0.077643 7 1 0 0.141280 0.898724 -1.103174 8 6 0 1.242979 1.455819 0.682427 9 1 0 2.089791 1.339210 0.038834 10 6 0 -0.736783 -0.037953 0.619230 11 1 0 -1.552719 -0.376702 0.015576 12 6 0 1.391027 0.523933 1.899502 13 1 0 2.304055 0.747296 2.410763 14 6 0 0.270576 -1.186694 0.812158 15 1 0 0.639280 -1.501703 -0.141638 16 1 0 -0.214144 -2.008585 1.296349 17 6 0 1.413651 -0.940876 1.424714 18 1 0 2.239535 -1.087791 0.760461 19 1 0 1.516516 -1.588355 2.270344 20 6 0 0.202371 0.735381 2.855529 21 6 0 -1.267441 0.415425 1.991983 22 1 0 -2.279625 0.508777 2.326150 23 1 0 0.271675 1.030539 3.881676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430371 0.000000 3 C 2.351167 1.430371 0.000000 4 O 3.728473 2.543131 1.430000 0.000000 5 O 1.430000 2.543131 3.728473 5.042860 0.000000 6 C 1.524960 2.406052 2.430082 3.818675 2.627588 7 H 2.119721 3.110965 3.162646 4.498054 2.901097 8 C 2.430082 2.406053 1.524961 2.627590 3.818675 9 H 3.151546 3.124021 2.149887 2.947860 4.481007 10 C 2.549970 3.510089 3.513467 4.800231 3.242203 11 H 2.883459 4.106862 4.373742 5.728929 3.102202 12 C 3.527794 3.493362 2.513363 3.180920 4.823122 13 H 4.340751 4.011331 2.771968 2.934114 5.704537 14 C 3.878977 4.627956 4.189231 5.258754 4.720759 15 H 4.206635 5.054612 4.613069 5.706354 4.987391 16 H 4.673306 5.463280 5.090663 6.117494 5.355691 17 C 4.318734 4.689194 3.867093 4.642100 5.429425 18 H 4.755964 5.101030 4.165593 4.853028 5.903285 19 H 5.204493 5.507867 4.649618 5.260556 6.277018 20 C 3.512154 3.464251 2.909720 3.582764 4.597175 21 C 2.879195 3.460558 3.546185 4.645306 3.519494 22 H 3.349664 3.962071 4.317391 5.383085 3.614382 23 H 4.307862 4.005306 3.423787 3.738992 5.351707 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.522560 2.170822 0.000000 9 H 2.140953 2.301066 1.070000 0.000000 10 C 1.540000 2.148263 2.480888 3.197336 0.000000 11 H 2.148263 2.397487 3.408629 4.026509 1.070000 12 C 2.517969 3.273897 1.540000 2.148263 2.546053 13 H 3.441060 4.128957 2.148263 2.454042 3.615647 14 C 2.514809 2.834464 2.818735 3.207454 1.540000 15 H 2.732977 2.633364 3.128973 3.194893 2.148263 16 H 3.444314 3.786355 3.808176 4.254080 2.148263 17 C 2.952693 3.375393 2.514809 2.752567 2.467477 18 H 3.298480 3.438321 2.732977 2.536435 3.159205 19 H 3.924808 4.411061 3.444314 3.725442 3.194884 20 C 2.971461 3.962543 2.514810 3.443942 2.545799 21 C 2.514810 3.434832 3.016548 3.992389 1.540000 22 H 3.347041 4.215816 4.000931 5.001323 2.364921 23 H 3.973148 4.988298 3.370384 4.262424 3.578019 11 12 13 14 15 11 H 0.000000 12 C 3.609149 0.000000 13 H 4.677071 1.070000 0.000000 14 C 2.148263 2.316024 3.229688 0.000000 15 H 2.468846 2.972301 3.787377 1.070000 0.000000 16 H 2.468847 3.058433 3.895912 1.070000 1.747303 17 C 3.332164 1.540000 2.148263 1.319951 1.835112 18 H 3.929592 2.148263 2.468846 1.972119 1.883062 19 H 3.996534 2.148263 2.468846 1.959592 2.568016 20 C 3.518864 1.540000 2.148263 2.806133 3.765427 21 C 2.148263 2.662287 3.611246 2.514809 3.444314 22 H 2.578995 3.695395 4.590662 3.416185 4.318797 23 H 4.500608 2.332084 2.524754 3.786564 4.768065 16 17 18 19 20 16 H 0.000000 17 C 1.950948 0.000000 18 H 2.674992 1.070000 0.000000 19 H 2.029888 1.070000 1.747303 0.000000 20 C 3.183375 2.514809 3.444314 2.732977 0.000000 21 C 2.732978 3.057712 4.009387 3.441371 1.734483 22 H 3.415233 4.068706 5.042144 4.337253 2.547921 23 H 4.019480 3.350709 4.254619 3.317323 1.070000 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 2.513600 3.033321 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 -1.539646 -1.079824 -0.211768 2 8 0 -2.189775 0.141535 0.150965 3 6 0 -1.363269 1.264323 -0.168714 4 8 0 -1.700239 2.635385 0.058315 5 8 0 -2.078538 -2.392418 -0.034028 6 6 0 -0.178787 -0.755525 -0.818724 7 1 0 -0.152109 -1.150795 -1.812680 8 6 0 -0.064568 0.762489 -0.790843 9 1 0 0.048899 1.141309 -1.785087 10 6 0 0.988239 -1.340878 -0.002015 11 1 0 1.021911 -2.401681 -0.137895 12 6 0 1.138325 1.199850 0.065523 13 1 0 1.210706 2.267385 0.060035 14 6 0 2.313106 -0.719569 -0.481913 15 1 0 2.456447 -0.941977 -1.518681 16 1 0 3.123962 -1.126275 0.085540 17 6 0 2.429552 0.594792 -0.516058 18 1 0 2.563309 0.938049 -1.520640 19 1 0 3.265328 0.898673 0.078950 20 6 0 0.945814 0.705817 1.511369 21 6 0 0.781935 -1.020777 1.490156 22 1 0 0.587947 -1.689566 2.302553 23 1 0 0.917815 1.324670 2.383801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1509516 0.9047015 0.6322489 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.7701977067 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) = 0.176208540020 A.U. after 17 cycles NFock= 16 Conv=0.90D-08 -V/T= 1.0038 ********************************************************************** 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 -- -1.58639 -1.46747 -1.30271 -1.28526 -1.24717 Alpha occ. eigenvalues -- -1.20505 -1.11685 -0.99318 -0.89694 -0.85848 Alpha occ. eigenvalues -- -0.85632 -0.80165 -0.69526 -0.68656 -0.65857 Alpha occ. eigenvalues -- -0.64371 -0.62324 -0.61992 -0.57858 -0.55560 Alpha occ. eigenvalues -- -0.54345 -0.52994 -0.52481 -0.52200 -0.51121 Alpha occ. eigenvalues -- -0.49787 -0.46269 -0.44946 -0.43480 -0.42903 Alpha occ. eigenvalues -- -0.42687 -0.42335 -0.42224 -0.32878 Alpha virt. eigenvalues -- -0.03506 -0.02570 -0.00516 0.00880 0.06056 Alpha virt. eigenvalues -- 0.07005 0.08060 0.08804 0.09264 0.10037 Alpha virt. eigenvalues -- 0.11036 0.11589 0.12059 0.12134 0.13054 Alpha virt. eigenvalues -- 0.13983 0.14371 0.14707 0.15183 0.15810 Alpha virt. eigenvalues -- 0.16477 0.16590 0.16646 0.16916 0.17522 Alpha virt. eigenvalues -- 0.18020 0.18315 0.18534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.697519 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.166479 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.697210 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.311366 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.311544 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127250 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 0.855939 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.124620 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856013 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.050791 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.883243 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.065419 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 0.880514 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.154291 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.922372 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.900375 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.142842 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.914295 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 0.901804 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.192683 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.193993 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.817495 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.831943 Mulliken charges: 1 1 C 0.302481 2 O -0.166479 3 C 0.302790 4 O -0.311366 5 O -0.311544 6 C -0.127250 7 H 0.144061 8 C -0.124620 9 H 0.143987 10 C -0.050791 11 H 0.116757 12 C -0.065419 13 H 0.119486 14 C -0.154291 15 H 0.077628 16 H 0.099625 17 C -0.142842 18 H 0.085705 19 H 0.098196 20 C -0.192683 21 C -0.193993 22 H 0.182505 23 H 0.168057 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.302481 2 O -0.166479 3 C 0.302790 4 O -0.311366 5 O -0.311544 6 C 0.016810 8 C 0.019367 10 C 0.065966 12 C 0.054067 14 C 0.022962 17 C 0.041058 20 C -0.024626 21 C -0.011487 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2370 Y= -0.3282 Z= -1.7797 Tot= 5.5409 N-N= 4.667701977067D+02 E-N=-8.361865775360D+02 KE=-4.663056074268D+01 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 -0.165529781 0.022287037 -0.070258657 2 8 0.005325411 -0.012178020 -0.003920223 3 6 0.122190069 0.093631391 0.095435786 4 8 -0.186656643 -0.116615312 -0.137129926 5 8 0.233591915 -0.014506048 0.111597491 6 6 -0.026983469 0.011565365 0.031485596 7 1 0.006643897 -0.008641196 -0.035118655 8 6 -0.015545906 0.017525230 0.034139898 9 1 0.031288069 -0.001140674 -0.019755096 10 6 -0.012605199 0.024961822 0.054126421 11 1 -0.027366796 -0.011138320 -0.021015437 12 6 -0.044928704 0.016866032 0.033206982 13 1 0.030698283 0.010134332 0.017500802 14 6 -0.185952669 -0.024076230 -0.105716651 15 1 -0.011796160 -0.020226842 -0.057833641 16 1 -0.033972920 -0.032679062 0.012333630 17 6 0.150246500 0.089810859 0.112266842 18 1 0.044758685 -0.002463687 -0.017552957 19 1 0.017277891 -0.021612539 0.039473093 20 6 -0.133886375 -0.043263585 -0.131691883 21 6 0.205624388 0.020210175 0.051357527 22 1 0.001628587 0.000519753 0.004449393 23 1 -0.004049072 0.001029519 0.002619665 ------------------------------------------------------------------- Cartesian Forces: Max 0.233591915 RMS 0.076079569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.258715430 RMS 0.040941499 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00233 0.00235 0.00484 0.00617 0.00662 Eigenvalues --- 0.00891 0.01436 0.01450 0.02117 0.02844 Eigenvalues --- 0.03234 0.04262 0.04517 0.04617 0.04645 Eigenvalues --- 0.04924 0.05011 0.05099 0.05455 0.05559 Eigenvalues --- 0.05826 0.06353 0.07288 0.07609 0.08272 Eigenvalues --- 0.08514 0.09142 0.10138 0.10257 0.10896 Eigenvalues --- 0.12868 0.15562 0.16000 0.16000 0.16812 Eigenvalues --- 0.18512 0.22166 0.24340 0.25000 0.25000 Eigenvalues --- 0.25525 0.26185 0.26750 0.27846 0.28518 Eigenvalues --- 0.28541 0.28846 0.29794 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38207 0.39979 Eigenvalues --- 0.40989 0.40989 0.55323 RFO step: Lambda=-3.64206273D-01 EMin= 2.33411761D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.03219689 RMS(Int)= 0.00031375 Iteration 2 RMS(Cart)= 0.00047130 RMS(Int)= 0.00010419 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00010419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70301 -0.05620 0.00000 -0.03192 -0.03194 2.67107 R2 2.70231 -0.25868 0.00000 -0.14431 -0.14431 2.55800 R3 2.88176 -0.01761 0.00000 -0.01123 -0.01121 2.87055 R4 2.70301 -0.05718 0.00000 -0.03249 -0.03253 2.67048 R5 2.70231 -0.25872 0.00000 -0.14433 -0.14433 2.55798 R6 2.88176 -0.01878 0.00000 -0.01204 -0.01204 2.86971 R7 2.02201 0.03677 0.00000 0.02156 0.02156 2.04357 R8 2.87722 0.01293 0.00000 0.00427 0.00412 2.88134 R9 2.91018 -0.00288 0.00000 -0.00304 -0.00304 2.90714 R10 2.02201 0.03677 0.00000 0.02156 0.02156 2.04357 R11 2.91018 -0.00092 0.00000 -0.00283 -0.00295 2.90723 R12 2.02201 0.03625 0.00000 0.02126 0.02126 2.04326 R13 2.91018 -0.01930 0.00000 -0.00753 -0.00737 2.90281 R14 2.91018 -0.04157 0.00000 -0.02864 -0.02844 2.88174 R15 2.02201 0.03667 0.00000 0.02150 0.02150 2.04351 R16 2.91018 -0.00600 0.00000 0.00068 0.00045 2.91063 R17 2.91018 -0.03253 0.00000 -0.02459 -0.02463 2.88555 R18 2.02201 0.05344 0.00000 0.03134 0.03134 2.05334 R19 2.02201 0.04607 0.00000 0.02702 0.02702 2.04902 R20 2.49435 0.23440 0.00000 0.11115 0.11108 2.60543 R21 2.02201 0.04578 0.00000 0.02684 0.02684 2.04885 R22 2.02201 0.04594 0.00000 0.02693 0.02693 2.04894 R23 3.27770 -0.15141 0.00000 -0.13283 -0.13257 3.14512 R24 2.02201 0.00253 0.00000 0.00149 0.00149 2.02349 R25 2.02201 -0.00011 0.00000 -0.00006 -0.00006 2.02195 A1 2.19071 -0.03928 0.00000 -0.02718 -0.02719 2.16352 A2 1.90176 0.03060 0.00000 0.02063 0.02066 1.92242 A3 2.19071 0.00868 0.00000 0.00655 0.00653 2.19724 A4 1.92938 -0.01556 0.00000 -0.01364 -0.01368 1.91570 A5 2.19071 -0.03796 0.00000 -0.02621 -0.02620 2.16451 A6 1.90176 0.02830 0.00000 0.01894 0.01893 1.92069 A7 2.19071 0.00966 0.00000 0.00727 0.00728 2.19799 A8 1.88959 0.00167 0.00000 0.00036 0.00038 1.88997 A9 1.84594 -0.02402 0.00000 -0.01465 -0.01467 1.83127 A10 1.96530 0.00397 0.00000 0.00231 0.00231 1.96761 A11 1.96432 0.01519 0.00000 0.01074 0.01079 1.97511 A12 1.91063 -0.00331 0.00000 -0.00067 -0.00071 1.90993 A13 1.88852 0.00643 0.00000 0.00186 0.00181 1.89033 A14 1.84594 -0.01931 0.00000 -0.01128 -0.01124 1.83469 A15 1.93145 -0.00070 0.00000 -0.00149 -0.00148 1.92997 A16 1.92291 0.00228 0.00000 0.00133 0.00127 1.92418 A17 1.92189 0.01414 0.00000 0.01021 0.01024 1.93212 A18 1.93043 0.00211 0.00000 -0.00194 -0.00204 1.92839 A19 1.91063 0.00108 0.00000 0.00280 0.00284 1.91347 A20 1.91063 0.00330 0.00000 0.00120 0.00120 1.91183 A21 1.91063 0.02743 0.00000 0.01496 0.01511 1.92575 A22 1.91063 -0.02690 0.00000 -0.01446 -0.01452 1.89611 A23 1.91063 -0.02059 0.00000 -0.01076 -0.01088 1.89975 A24 1.91063 0.02303 0.00000 0.01557 0.01562 1.92625 A25 1.91063 -0.00627 0.00000 -0.00650 -0.00640 1.90423 A26 1.91063 0.00220 0.00000 -0.00003 -0.00010 1.91053 A27 1.91063 0.01838 0.00000 0.00784 0.00794 1.91857 A28 1.91063 -0.02278 0.00000 -0.01028 -0.01024 1.90039 A29 1.91063 -0.01336 0.00000 -0.00424 -0.00419 1.90645 A30 1.91063 0.01730 0.00000 0.01113 0.01125 1.92189 A31 1.91063 -0.00173 0.00000 -0.00441 -0.00463 1.90601 A32 1.91063 -0.00491 0.00000 -0.00681 -0.00646 1.90417 A33 1.91063 0.00691 0.00000 0.00063 0.00063 1.91126 A34 2.07796 -0.05163 0.00000 -0.03273 -0.03251 2.04544 A35 1.91063 -0.01022 0.00000 -0.00725 -0.00760 1.90304 A36 1.74172 0.04288 0.00000 0.03502 0.03489 1.77661 A37 1.90218 0.02017 0.00000 0.01393 0.01359 1.91578 A38 1.88335 -0.01960 0.00000 -0.00739 -0.00765 1.87571 A39 1.91063 -0.00014 0.00000 -0.00334 -0.00324 1.90739 A40 1.91063 0.00001 0.00000 -0.00362 -0.00353 1.90710 A41 1.93345 0.01945 0.00000 0.01473 0.01486 1.94831 A42 1.91487 0.00734 0.00000 0.00470 0.00467 1.91953 A43 1.91063 -0.00728 0.00000 -0.00524 -0.00536 1.90527 A44 1.89618 0.02996 0.00000 0.02133 0.02137 1.91755 A45 2.19350 -0.01073 0.00000 -0.00716 -0.00719 2.18631 A46 2.19350 -0.01923 0.00000 -0.01417 -0.01420 2.17931 A47 1.77839 0.04323 0.00000 0.03161 0.03194 1.81033 A48 2.25240 -0.01690 0.00000 -0.01192 -0.01210 2.24030 A49 2.25240 -0.02634 0.00000 -0.01969 -0.01987 2.23253 D1 -3.14159 -0.00289 0.00000 -0.00271 -0.00275 3.13885 D2 0.00000 -0.00353 0.00000 -0.00369 -0.00372 -0.00372 D3 -2.10918 -0.00296 0.00000 -0.00200 -0.00203 -2.11121 D4 0.00000 0.00251 0.00000 0.00273 0.00276 0.00276 D5 2.05913 -0.00248 0.00000 -0.00287 -0.00288 2.05625 D6 1.03241 -0.00360 0.00000 -0.00298 -0.00302 1.02939 D7 3.14159 0.00187 0.00000 0.00175 0.00177 -3.13982 D8 -1.08247 -0.00312 0.00000 -0.00386 -0.00387 -1.08633 D9 3.14159 0.00416 0.00000 0.00426 0.00428 -3.13732 D10 0.00000 0.00310 0.00000 0.00313 0.00314 0.00314 D11 0.00000 -0.00142 0.00000 -0.00130 -0.00132 -0.00132 D12 2.08105 0.00370 0.00000 0.00345 0.00349 2.08455 D13 -2.08669 0.00611 0.00000 0.00686 0.00693 -2.07976 D14 -3.14159 -0.00247 0.00000 -0.00243 -0.00248 3.13911 D15 -1.06054 0.00265 0.00000 0.00232 0.00234 -1.05820 D16 1.05490 0.00505 0.00000 0.00573 0.00577 1.06067 D17 0.00000 -0.00065 0.00000 -0.00085 -0.00084 -0.00084 D18 -2.08736 0.00389 0.00000 0.00204 0.00208 -2.08527 D19 2.08174 -0.00818 0.00000 -0.00694 -0.00695 2.07479 D20 2.05989 -0.00532 0.00000 -0.00370 -0.00375 2.05614 D21 -0.02746 -0.00078 0.00000 -0.00081 -0.00083 -0.02830 D22 -2.14156 -0.01286 0.00000 -0.00979 -0.00986 -2.15142 D23 -2.10977 0.00456 0.00000 0.00355 0.00355 -2.10622 D24 2.08606 0.00909 0.00000 0.00644 0.00647 2.09253 D25 -0.02803 -0.00298 0.00000 -0.00254 -0.00257 -0.03059 D26 1.26706 0.00071 0.00000 -0.00153 -0.00158 1.26548 D27 -2.92173 -0.00569 0.00000 -0.00481 -0.00488 -2.92661 D28 -0.82733 -0.01305 0.00000 -0.01247 -0.01250 -0.83984 D29 -0.83577 -0.00172 0.00000 -0.00303 -0.00308 -0.83885 D30 1.25863 -0.00812 0.00000 -0.00632 -0.00639 1.25224 D31 -2.93016 -0.01548 0.00000 -0.01398 -0.01401 -2.94417 D32 -2.98225 -0.02243 0.00000 -0.01700 -0.01709 -2.99934 D33 -0.88785 -0.02882 0.00000 -0.02029 -0.02040 -0.90825 D34 1.20654 -0.03618 0.00000 -0.02795 -0.02802 1.17853 D35 -1.12249 -0.00091 0.00000 0.00023 0.00023 -1.12225 D36 3.06630 0.00285 0.00000 0.00064 0.00055 3.06686 D37 0.97191 0.00767 0.00000 0.00754 0.00767 0.97958 D38 3.12608 0.02010 0.00000 0.01439 0.01443 3.14051 D39 1.03169 0.02387 0.00000 0.01480 0.01475 1.04643 D40 -1.06271 0.02869 0.00000 0.02170 0.02186 -1.04085 D41 1.00533 0.00039 0.00000 0.00106 0.00107 1.00641 D42 -1.08906 0.00415 0.00000 0.00147 0.00139 -1.08767 D43 3.09973 0.00897 0.00000 0.00837 0.00851 3.10824 D44 -1.04720 -0.01528 0.00000 -0.01198 -0.01203 -1.05922 D45 -3.14159 -0.00398 0.00000 0.00067 0.00078 -3.14081 D46 0.93821 0.00443 0.00000 0.00793 0.00801 0.94622 D47 1.04720 -0.00704 0.00000 -0.00794 -0.00806 1.03914 D48 -1.04720 0.00425 0.00000 0.00472 0.00475 -1.04244 D49 3.03261 0.01267 0.00000 0.01197 0.01198 3.04459 D50 3.14159 0.00471 0.00000 0.00055 0.00051 -3.14108 D51 1.04720 0.01601 0.00000 0.01321 0.01332 1.06052 D52 -1.15618 0.02442 0.00000 0.02046 0.02055 -1.13563 D53 -1.15933 0.01448 0.00000 0.00985 0.00969 -1.14964 D54 1.98227 0.00250 0.00000 0.00307 0.00291 1.98518 D55 3.02946 0.01281 0.00000 0.00770 0.00769 3.03715 D56 -0.11213 0.00083 0.00000 0.00093 0.00092 -0.11121 D57 0.93507 0.02777 0.00000 0.01534 0.01545 0.95052 D58 -2.20653 0.01578 0.00000 0.00856 0.00868 -2.19785 D59 -1.05842 -0.00140 0.00000 -0.00427 -0.00436 -1.06278 D60 1.04720 0.01027 0.00000 0.00716 0.00713 1.05432 D61 3.14159 0.00127 0.00000 -0.00352 -0.00351 3.13808 D62 3.13037 -0.00717 0.00000 -0.00644 -0.00652 3.12385 D63 -1.04720 0.00450 0.00000 0.00500 0.00497 -1.04223 D64 1.04720 -0.00450 0.00000 -0.00569 -0.00567 1.04152 D65 1.03598 -0.01911 0.00000 -0.01477 -0.01490 1.02108 D66 3.14159 -0.00744 0.00000 -0.00333 -0.00341 3.13818 D67 -1.04720 -0.01644 0.00000 -0.01402 -0.01406 -1.06125 D68 1.01694 -0.01071 0.00000 -0.00660 -0.00649 1.01046 D69 -2.12465 0.00096 0.00000 -0.00039 -0.00032 -2.12497 D70 3.11134 -0.01138 0.00000 -0.00613 -0.00606 3.10527 D71 -0.03025 0.00029 0.00000 0.00009 0.00010 -0.03016 D72 -1.07745 -0.01821 0.00000 -0.00721 -0.00716 -1.08462 D73 2.06414 -0.00654 0.00000 -0.00099 -0.00100 2.06314 D74 0.06809 -0.00230 0.00000 -0.00263 -0.00255 0.06555 D75 -2.02318 -0.00140 0.00000 -0.00264 -0.00253 -2.02570 D76 2.14858 -0.00969 0.00000 -0.00869 -0.00867 2.13991 D77 2.14283 -0.00314 0.00000 -0.00207 -0.00228 2.14054 D78 0.05156 -0.00224 0.00000 -0.00207 -0.00227 0.04929 D79 -2.05987 -0.01053 0.00000 -0.00812 -0.00841 -2.06828 D80 -2.13929 0.01213 0.00000 0.01074 0.01091 -2.12838 D81 2.05263 0.01303 0.00000 0.01074 0.01093 2.06356 D82 -0.05880 0.00474 0.00000 0.00469 0.00479 -0.05401 D83 0.05749 0.00265 0.00000 0.00172 0.00170 0.05919 D84 -3.08410 0.01463 0.00000 0.00850 0.00843 -3.07567 D85 -3.08410 -0.00902 0.00000 -0.00449 -0.00443 -3.08853 D86 0.05749 0.00296 0.00000 0.00228 0.00230 0.05979 Item Value Threshold Converged? Maximum Force 0.258715 0.000450 NO RMS Force 0.040941 0.000300 NO Maximum Displacement 0.168336 0.001800 NO RMS Displacement 0.032184 0.001200 NO Predicted change in Energy=-1.408186D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854342 2.425163 -0.014791 2 8 0 -0.147896 3.417914 0.701641 3 6 0 1.092834 2.900673 1.137605 4 8 0 1.997600 3.606879 1.855216 5 8 0 -2.079417 2.613066 -0.559038 6 6 0 -0.039206 1.144863 -0.076681 7 1 0 0.131460 0.901187 -1.116363 8 6 0 1.244171 1.459279 0.684184 9 1 0 2.106376 1.351859 0.040361 10 6 0 -0.735745 -0.037630 0.618438 11 1 0 -1.570108 -0.370414 0.016615 12 6 0 1.389467 0.530510 1.901998 13 1 0 2.304194 0.766666 2.428197 14 6 0 0.245573 -1.206057 0.795609 15 1 0 0.590936 -1.531664 -0.181820 16 1 0 -0.258865 -2.031446 1.285480 17 6 0 1.434758 -0.938026 1.439737 18 1 0 2.285809 -1.080735 0.783348 19 1 0 1.540769 -1.582466 2.305222 20 6 0 0.187557 0.730592 2.822324 21 6 0 -1.219927 0.419880 1.990198 22 1 0 -2.226272 0.524719 2.338202 23 1 0 0.238112 1.031715 3.848654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.413468 0.000000 3 C 2.312060 1.413158 0.000000 4 O 3.609286 2.443276 1.353622 0.000000 5 O 1.353634 2.442921 3.608947 4.841318 0.000000 6 C 1.519028 2.405070 2.416377 3.733943 2.559444 7 H 2.123151 3.117225 3.162682 4.430974 2.851161 8 C 2.413556 2.402999 1.518587 2.559522 3.731362 9 H 3.149742 3.128517 2.151752 2.896661 4.412572 10 C 2.545661 3.506176 3.499551 4.720513 3.196575 11 H 2.885925 4.104068 4.364389 5.650474 3.080897 12 C 3.506917 3.484457 2.507979 3.136249 4.735705 13 H 4.323789 4.002856 2.772544 2.913608 5.616833 14 C 3.879732 4.641633 4.207142 5.230365 4.671868 15 H 4.215828 5.081801 4.651709 5.703757 4.944883 16 H 4.680455 5.481670 5.116126 6.099749 5.318661 17 C 4.320494 4.692951 3.865721 4.598431 5.380965 18 H 4.773772 5.115412 4.171366 4.817229 5.873787 19 H 5.213454 5.516055 4.654300 5.228814 6.237966 20 C 3.465018 3.439699 2.892587 3.533353 4.485142 21 C 2.859159 3.434797 3.497157 4.530746 3.470936 22 H 3.321213 3.920275 4.254769 5.251103 3.574460 23 H 4.249865 3.968203 3.401961 3.701494 5.224879 6 7 8 9 10 6 C 0.000000 7 H 1.081409 0.000000 8 C 1.524739 2.188964 0.000000 9 H 2.158719 2.332683 1.081409 0.000000 10 C 1.538390 2.154752 2.482968 3.215976 0.000000 11 H 2.156022 2.407476 3.422513 4.059966 1.081248 12 C 2.516685 3.290970 1.538438 2.157374 2.546927 13 H 3.450937 4.159661 2.155213 2.466443 3.628133 14 C 2.523650 2.847654 2.848444 3.252064 1.536098 15 H 2.751714 2.646366 3.181576 3.265062 2.152356 16 H 3.463043 3.810713 3.847835 4.311778 2.155844 17 C 2.968251 3.408069 2.520765 2.766387 2.489243 18 H 3.331461 3.489719 2.747093 2.549851 3.200790 19 H 3.950709 4.456672 3.459472 3.749635 3.227116 20 C 2.937222 3.942779 2.493805 3.436155 2.509934 21 C 2.488310 3.421787 2.976206 3.966704 1.524950 22 H 3.316549 4.199363 3.956407 4.973538 2.344248 23 H 3.936745 4.967877 3.347960 4.253939 3.539236 11 12 13 14 15 11 H 0.000000 12 C 3.622902 0.000000 13 H 4.703073 1.081379 0.000000 14 C 2.145187 2.355474 3.285560 0.000000 15 H 2.461298 3.038505 3.876824 1.086583 0.000000 16 H 2.467469 3.108168 3.962891 1.084296 1.767742 17 C 3.372933 1.540238 2.153821 1.378732 1.921949 18 H 3.995064 2.156599 2.473612 2.044118 2.001870 19 H 4.047758 2.156421 2.473128 2.024388 2.662731 20 C 3.489069 1.526965 2.153321 2.803846 3.782248 21 C 2.154582 2.613227 3.568127 2.493673 3.435900 22 H 2.573244 3.641961 4.537815 3.388983 4.303009 23 H 4.463200 2.316526 2.521239 3.785336 4.789584 16 17 18 19 20 16 H 0.000000 17 C 2.021811 0.000000 18 H 2.762490 1.084206 0.000000 19 H 2.116634 1.084253 1.767178 0.000000 20 C 3.192183 2.500268 3.441074 2.729252 0.000000 21 C 2.725668 3.032205 3.999815 3.424919 1.664327 22 H 3.393066 4.043514 5.035269 4.316471 2.470492 23 H 4.024898 3.333874 4.248719 3.303489 1.070786 21 22 23 21 C 0.000000 22 H 1.069967 0.000000 23 H 2.440098 2.934570 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 -1.519682 -1.081941 -0.210025 2 8 0 -2.189578 0.110260 0.147449 3 6 0 -1.382504 1.225716 -0.170994 4 8 0 -1.743255 2.510647 0.055063 5 8 0 -2.032525 -2.321313 -0.027619 6 6 0 -0.165680 -0.759062 -0.818198 7 1 0 -0.136414 -1.169287 -1.818350 8 6 0 -0.075938 0.762795 -0.791234 9 1 0 0.030322 1.157286 -1.792499 10 6 0 1.005265 -1.326812 0.002285 11 1 0 1.045958 -2.400290 -0.120537 12 6 0 1.113639 1.216848 0.072210 13 1 0 1.162419 2.297105 0.079001 14 6 0 2.334230 -0.722003 -0.474849 15 1 0 2.486060 -0.977138 -1.520084 16 1 0 3.149477 -1.131462 0.111165 17 6 0 2.426052 0.653352 -0.504314 18 1 0 2.561420 1.023305 -1.514419 19 1 0 3.256955 0.982440 0.109613 20 6 0 0.922367 0.690850 1.492901 21 6 0 0.791749 -0.968172 1.469003 22 1 0 0.596720 -1.624243 2.291417 23 1 0 0.872963 1.296105 2.374836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2021889 0.9080149 0.6462597 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 469.5161722757 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)-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000565 0.001165 -0.007202 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) = 0.348962544282E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-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 -0.146676506 0.015632639 -0.062934816 2 8 0.001572148 -0.002237890 -0.002065103 3 6 0.109965086 0.079654595 0.084352740 4 8 -0.150364543 -0.094199823 -0.111498570 5 8 0.189204987 -0.011341109 0.089311797 6 6 -0.016765610 0.003915096 0.023015717 7 1 0.005921160 -0.006442958 -0.026296018 8 6 -0.010216448 0.007911135 0.023424859 9 1 0.023571556 -0.000616867 -0.014715629 10 6 -0.012837949 0.018344046 0.041538738 11 1 -0.021967408 -0.007424227 -0.015927279 12 6 -0.034735479 0.010102688 0.027176334 13 1 0.023070639 0.008544727 0.013752061 14 6 -0.105603734 -0.016444923 -0.070302037 15 1 -0.009706557 -0.014008993 -0.038281669 16 1 -0.023015479 -0.021333465 0.008780233 17 6 0.083242657 0.063915590 0.069346814 18 1 0.028870917 -0.002231735 -0.012334067 19 1 0.011785098 -0.014486298 0.026694285 20 6 -0.141382321 -0.042150602 -0.123755220 21 6 0.199386994 0.023336731 0.062887799 22 1 -0.000505014 0.000150465 0.004141237 23 1 -0.002814192 0.001411180 0.003687794 ------------------------------------------------------------------- Cartesian Forces: Max 0.199386994 RMS 0.062145141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.208759676 RMS 0.031800785 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.41D-01 DEPred=-1.41D-01 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.2978D-01 Trust test= 1.00D+00 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05517502 RMS(Int)= 0.01128469 Iteration 2 RMS(Cart)= 0.01182352 RMS(Int)= 0.00062735 Iteration 3 RMS(Cart)= 0.00004133 RMS(Int)= 0.00062639 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67107 -0.03686 -0.06388 0.00000 -0.06400 2.60707 R2 2.55800 -0.20872 -0.28862 0.00000 -0.28862 2.26937 R3 2.87055 -0.00747 -0.02242 0.00000 -0.02229 2.84826 R4 2.67048 -0.03744 -0.06505 0.00000 -0.06527 2.60521 R5 2.55798 -0.20876 -0.28867 0.00000 -0.28867 2.26931 R6 2.86971 -0.00839 -0.02409 0.00000 -0.02412 2.84560 R7 2.04357 0.02767 0.04312 0.00000 0.04312 2.08668 R8 2.88134 0.00691 0.00824 0.00000 0.00731 2.88865 R9 2.90714 -0.00401 -0.00608 0.00000 -0.00610 2.90104 R10 2.04357 0.02762 0.04312 0.00000 0.04312 2.08669 R11 2.90723 -0.00263 -0.00590 0.00000 -0.00663 2.90060 R12 2.04326 0.02810 0.04251 0.00000 0.04251 2.08578 R13 2.90281 -0.01280 -0.01475 0.00000 -0.01388 2.88893 R14 2.88174 -0.02745 -0.05688 0.00000 -0.05550 2.82624 R15 2.04351 0.02807 0.04301 0.00000 0.04301 2.08652 R16 2.91063 -0.00674 0.00090 0.00000 -0.00045 2.91018 R17 2.88555 -0.02194 -0.04926 0.00000 -0.04941 2.83614 R18 2.05334 0.03555 0.06267 0.00000 0.06267 2.11602 R19 2.04902 0.03091 0.05403 0.00000 0.05403 2.10305 R20 2.60543 0.13937 0.22216 0.00000 0.22157 2.82700 R21 2.04885 0.03042 0.05369 0.00000 0.05369 2.10254 R22 2.04894 0.03107 0.05387 0.00000 0.05387 2.10281 R23 3.14512 -0.15574 -0.26515 0.00000 -0.26341 2.88171 R24 2.02349 0.00380 0.00297 0.00000 0.00297 2.02646 R25 2.02195 0.00184 -0.00012 0.00000 -0.00012 2.02182 A1 2.16352 -0.03411 -0.05438 0.00000 -0.05447 2.10905 A2 1.92242 0.02113 0.04132 0.00000 0.04149 1.96392 A3 2.19724 0.01298 0.01306 0.00000 0.01297 2.21021 A4 1.91570 -0.01124 -0.02736 0.00000 -0.02759 1.88811 A5 2.16451 -0.03301 -0.05241 0.00000 -0.05238 2.11212 A6 1.92069 0.01925 0.03785 0.00000 0.03780 1.95848 A7 2.19799 0.01375 0.01456 0.00000 0.01458 2.21257 A8 1.88997 0.00004 0.00076 0.00000 0.00087 1.89084 A9 1.83127 -0.01640 -0.02934 0.00000 -0.02941 1.80185 A10 1.96761 0.00422 0.00462 0.00000 0.00459 1.97220 A11 1.97511 0.01240 0.02158 0.00000 0.02184 1.99695 A12 1.90993 -0.00130 -0.00141 0.00000 -0.00162 1.90831 A13 1.89033 0.00100 0.00362 0.00000 0.00336 1.89369 A14 1.83469 -0.01276 -0.02249 0.00000 -0.02234 1.81235 A15 1.92997 -0.00187 -0.00295 0.00000 -0.00289 1.92708 A16 1.92418 0.00268 0.00254 0.00000 0.00221 1.92640 A17 1.93212 0.01157 0.02047 0.00000 0.02067 1.95279 A18 1.92839 -0.00258 -0.00409 0.00000 -0.00474 1.92364 A19 1.91347 0.00247 0.00568 0.00000 0.00590 1.91938 A20 1.91183 0.00040 0.00240 0.00000 0.00241 1.91424 A21 1.92575 0.02162 0.03023 0.00000 0.03110 1.95685 A22 1.89611 -0.01927 -0.02905 0.00000 -0.02938 1.86673 A23 1.89975 -0.01448 -0.02176 0.00000 -0.02244 1.87731 A24 1.92625 0.01967 0.03123 0.00000 0.03153 1.95778 A25 1.90423 -0.00759 -0.01281 0.00000 -0.01218 1.89205 A26 1.91053 -0.00060 -0.00020 0.00000 -0.00063 1.90990 A27 1.91857 0.01387 0.01588 0.00000 0.01658 1.93515 A28 1.90039 -0.01510 -0.02048 0.00000 -0.02031 1.88009 A29 1.90645 -0.00836 -0.00837 0.00000 -0.00814 1.89831 A30 1.92189 0.01459 0.02251 0.00000 0.02334 1.94523 A31 1.90601 -0.00427 -0.00926 0.00000 -0.01054 1.89546 A32 1.90417 -0.00195 -0.01292 0.00000 -0.01086 1.89331 A33 1.91126 0.00583 0.00126 0.00000 0.00127 1.91253 A34 2.04544 -0.03738 -0.06503 0.00000 -0.06370 1.98174 A35 1.90304 -0.00803 -0.01519 0.00000 -0.01719 1.88584 A36 1.77661 0.03242 0.06978 0.00000 0.06901 1.84562 A37 1.91578 0.01117 0.02719 0.00000 0.02505 1.94083 A38 1.87571 -0.01185 -0.01530 0.00000 -0.01690 1.85881 A39 1.90739 0.00051 -0.00648 0.00000 -0.00579 1.90160 A40 1.90710 -0.00022 -0.00706 0.00000 -0.00649 1.90061 A41 1.94831 0.01367 0.02972 0.00000 0.03054 1.97885 A42 1.91953 0.00237 0.00933 0.00000 0.00906 1.92859 A43 1.90527 -0.00472 -0.01072 0.00000 -0.01142 1.89385 A44 1.91755 0.02471 0.04274 0.00000 0.04306 1.96061 A45 2.18631 -0.00935 -0.01439 0.00000 -0.01460 2.17171 A46 2.17931 -0.01540 -0.02839 0.00000 -0.02859 2.15071 A47 1.81033 0.03689 0.06389 0.00000 0.06585 1.87619 A48 2.24030 -0.01481 -0.02419 0.00000 -0.02524 2.21506 A49 2.23253 -0.02213 -0.03974 0.00000 -0.04078 2.19175 D1 3.13885 -0.00341 -0.00550 0.00000 -0.00573 3.13312 D2 -0.00372 -0.00393 -0.00743 0.00000 -0.00759 -0.01130 D3 -2.11121 -0.00275 -0.00406 0.00000 -0.00426 -2.11547 D4 0.00276 0.00281 0.00552 0.00000 0.00568 0.00845 D5 2.05625 -0.00384 -0.00575 0.00000 -0.00578 2.05047 D6 1.02939 -0.00331 -0.00604 0.00000 -0.00630 1.02310 D7 -3.13982 0.00225 0.00354 0.00000 0.00365 -3.13617 D8 -1.08633 -0.00441 -0.00774 0.00000 -0.00781 -1.09415 D9 -3.13732 0.00459 0.00855 0.00000 0.00864 -3.12868 D10 0.00314 0.00344 0.00629 0.00000 0.00637 0.00952 D11 -0.00132 -0.00159 -0.00265 0.00000 -0.00278 -0.00411 D12 2.08455 0.00373 0.00699 0.00000 0.00728 2.09183 D13 -2.07976 0.00738 0.01386 0.00000 0.01426 -2.06550 D14 3.13911 -0.00281 -0.00496 0.00000 -0.00526 3.13385 D15 -1.05820 0.00251 0.00467 0.00000 0.00481 -1.05339 D16 1.06067 0.00616 0.01155 0.00000 0.01178 1.07246 D17 -0.00084 -0.00069 -0.00167 0.00000 -0.00159 -0.00243 D18 -2.08527 0.00296 0.00416 0.00000 0.00443 -2.08085 D19 2.07479 -0.00619 -0.01390 0.00000 -0.01392 2.06087 D20 2.05614 -0.00435 -0.00750 0.00000 -0.00781 2.04833 D21 -0.02830 -0.00070 -0.00166 0.00000 -0.00179 -0.03009 D22 -2.15142 -0.00985 -0.01972 0.00000 -0.02014 -2.17156 D23 -2.10622 0.00277 0.00709 0.00000 0.00712 -2.09910 D24 2.09253 0.00642 0.01293 0.00000 0.01314 2.10566 D25 -0.03059 -0.00273 -0.00513 0.00000 -0.00521 -0.03581 D26 1.26548 -0.00057 -0.00315 0.00000 -0.00342 1.26207 D27 -2.92661 -0.00476 -0.00977 0.00000 -0.01016 -2.93678 D28 -0.83984 -0.01301 -0.02500 0.00000 -0.02520 -0.86503 D29 -0.83885 -0.00249 -0.00616 0.00000 -0.00642 -0.84527 D30 1.25224 -0.00668 -0.01278 0.00000 -0.01317 1.23907 D31 -2.94417 -0.01493 -0.02801 0.00000 -0.02820 -2.97237 D32 -2.99934 -0.01763 -0.03418 0.00000 -0.03470 -3.03404 D33 -0.90825 -0.02182 -0.04080 0.00000 -0.04145 -0.94970 D34 1.17853 -0.03007 -0.05604 0.00000 -0.05648 1.12205 D35 -1.12225 -0.00025 0.00046 0.00000 0.00049 -1.12177 D36 3.06686 0.00183 0.00110 0.00000 0.00063 3.06748 D37 0.97958 0.00797 0.01533 0.00000 0.01614 0.99572 D38 3.14051 0.01523 0.02886 0.00000 0.02909 -3.11359 D39 1.04643 0.01732 0.02950 0.00000 0.02923 1.07566 D40 -1.04085 0.02345 0.04373 0.00000 0.04474 -0.99611 D41 1.00641 0.00078 0.00215 0.00000 0.00223 1.00864 D42 -1.08767 0.00286 0.00279 0.00000 0.00237 -1.08530 D43 3.10824 0.00900 0.01702 0.00000 0.01788 3.12612 D44 -1.05922 -0.00987 -0.02405 0.00000 -0.02425 -1.08348 D45 -3.14081 -0.00240 0.00156 0.00000 0.00220 -3.13861 D46 0.94622 0.00715 0.01601 0.00000 0.01655 0.96277 D47 1.03914 -0.00526 -0.01611 0.00000 -0.01676 1.02238 D48 -1.04244 0.00221 0.00951 0.00000 0.00969 -1.03275 D49 3.04459 0.01176 0.02395 0.00000 0.02404 3.06863 D50 -3.14108 0.00538 0.00103 0.00000 0.00087 -3.14021 D51 1.06052 0.01285 0.02665 0.00000 0.02732 1.08784 D52 -1.13563 0.02240 0.04109 0.00000 0.04168 -1.09396 D53 -1.14964 0.00834 0.01937 0.00000 0.01842 -1.13122 D54 1.98518 0.00104 0.00582 0.00000 0.00487 1.99005 D55 3.03715 0.00798 0.01538 0.00000 0.01532 3.05248 D56 -0.11121 0.00069 0.00183 0.00000 0.00178 -0.10944 D57 0.95052 0.01853 0.03091 0.00000 0.03161 0.98213 D58 -2.19785 0.01124 0.01736 0.00000 0.01807 -2.17978 D59 -1.06278 -0.00439 -0.00872 0.00000 -0.00931 -1.07209 D60 1.05432 0.00531 0.01425 0.00000 0.01403 1.06836 D61 3.13808 -0.00025 -0.00703 0.00000 -0.00698 3.13110 D62 3.12385 -0.00697 -0.01303 0.00000 -0.01360 3.11026 D63 -1.04223 0.00273 0.00994 0.00000 0.00975 -1.03248 D64 1.04152 -0.00283 -0.01135 0.00000 -0.01126 1.03026 D65 1.02108 -0.01710 -0.02980 0.00000 -0.03071 0.99036 D66 3.13818 -0.00740 -0.00683 0.00000 -0.00737 3.13081 D67 -1.06125 -0.01296 -0.02811 0.00000 -0.02838 -1.08963 D68 1.01046 -0.00541 -0.01297 0.00000 -0.01229 0.99817 D69 -2.12497 0.00142 -0.00064 0.00000 -0.00022 -2.12519 D70 3.10527 -0.00666 -0.01213 0.00000 -0.01181 3.09346 D71 -0.03016 0.00016 0.00020 0.00000 0.00025 -0.02990 D72 -1.08462 -0.01065 -0.01433 0.00000 -0.01423 -1.09885 D73 2.06314 -0.00383 -0.00200 0.00000 -0.00217 2.06097 D74 0.06555 -0.00197 -0.00510 0.00000 -0.00459 0.06096 D75 -2.02570 -0.00312 -0.00506 0.00000 -0.00443 -2.03013 D76 2.13991 -0.00789 -0.01735 0.00000 -0.01729 2.12261 D77 2.14054 -0.00114 -0.00457 0.00000 -0.00576 2.13478 D78 0.04929 -0.00229 -0.00453 0.00000 -0.00560 0.04370 D79 -2.06828 -0.00706 -0.01682 0.00000 -0.01846 -2.08674 D80 -2.12838 0.01034 0.02183 0.00000 0.02279 -2.10558 D81 2.06356 0.00919 0.02187 0.00000 0.02295 2.08651 D82 -0.05401 0.00442 0.00958 0.00000 0.01009 -0.04393 D83 0.05919 0.00169 0.00340 0.00000 0.00325 0.06244 D84 -3.07567 0.00890 0.01686 0.00000 0.01649 -3.05918 D85 -3.08853 -0.00508 -0.00887 0.00000 -0.00860 -3.09713 D86 0.05979 0.00213 0.00460 0.00000 0.00465 0.06444 Item Value Threshold Converged? Maximum Force 0.208760 0.000450 NO RMS Force 0.031801 0.000300 NO Maximum Displacement 0.327368 0.001800 NO RMS Displacement 0.064306 0.001200 NO Predicted change in Energy=-1.795854D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826410 2.427598 0.020152 2 8 0 -0.153610 3.410957 0.715594 3 6 0 1.055485 2.894197 1.129883 4 8 0 1.824364 3.556866 1.771582 5 8 0 -1.917007 2.634215 -0.438183 6 6 0 -0.039135 1.145801 -0.074407 7 1 0 0.110611 0.908054 -1.142287 8 6 0 1.246351 1.467495 0.687617 9 1 0 2.139290 1.379978 0.043944 10 6 0 -0.732526 -0.036400 0.617212 11 1 0 -1.604212 -0.356734 0.020721 12 6 0 1.385837 0.544433 1.906025 13 1 0 2.302650 0.806830 2.462551 14 6 0 0.195157 -1.242741 0.762944 15 1 0 0.489893 -1.589444 -0.260171 16 1 0 -0.349306 -2.073414 1.264999 17 6 0 1.475754 -0.929857 1.470150 18 1 0 2.376917 -1.063551 0.831443 19 1 0 1.586735 -1.567212 2.375520 20 6 0 0.159989 0.719013 2.754123 21 6 0 -1.123596 0.426504 1.984525 22 1 0 -2.117292 0.553266 2.360275 23 1 0 0.171898 1.030673 3.780125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.379599 0.000000 3 C 2.233998 1.378618 0.000000 4 O 3.371847 2.246949 1.200867 0.000000 5 O 1.200901 2.245907 3.370776 4.442094 0.000000 6 C 1.507232 2.401695 2.388598 3.562799 2.423657 7 H 2.130325 3.128268 3.162327 4.294623 2.754383 8 C 2.379841 2.395353 1.505824 2.423747 3.554643 9 H 3.145386 3.135823 2.155634 2.796918 4.273067 10 C 2.537042 3.497012 3.471054 4.558708 3.106289 11 H 2.890931 4.096656 4.344282 5.489710 3.042073 12 C 3.463649 3.464677 2.496582 3.047152 4.557551 13 H 4.287565 3.983283 2.772819 2.875568 5.436827 14 C 3.881588 4.666989 4.241352 5.167968 4.575448 15 H 4.236491 5.135195 4.728127 5.691514 4.864580 16 H 4.694293 5.515295 5.164190 6.056527 5.245978 17 C 4.321453 4.697536 3.862097 4.510329 5.277799 18 H 4.807038 5.141810 4.183183 4.747360 5.807168 19 H 5.227766 5.528682 4.662404 5.165015 6.151838 20 C 3.371475 3.391240 2.858583 3.433502 4.262948 21 C 2.819833 3.384969 3.401223 4.305226 3.372388 22 H 3.264304 3.837633 4.130417 4.990473 3.493112 23 H 4.133451 3.893977 3.358159 3.625815 4.972825 6 7 8 9 10 6 C 0.000000 7 H 1.104226 0.000000 8 C 1.528608 2.225181 0.000000 9 H 2.194170 2.396956 1.104226 0.000000 10 C 1.535163 2.167651 2.486486 3.253013 0.000000 11 H 2.171665 2.427528 3.449387 4.126805 1.103745 12 C 2.512826 3.324248 1.534932 2.175585 2.546737 13 H 3.469151 4.220205 2.168556 2.490952 3.650836 14 C 2.541885 2.874538 2.907931 3.342943 1.528755 15 H 2.792121 2.675720 3.288679 3.410347 2.162419 16 H 3.500508 3.859495 3.926516 4.428319 2.171616 17 C 2.998149 3.473666 2.532248 2.794580 2.530271 18 H 3.396926 3.594298 2.775799 2.578266 3.281703 19 H 4.000754 4.547620 3.489172 3.798354 3.288466 20 C 2.867469 3.901306 2.451704 3.420465 2.435903 21 C 2.435702 3.395896 2.895216 3.914255 1.495581 22 H 3.255382 4.166218 3.866225 4.916029 2.302944 23 H 3.862021 4.924320 3.302857 4.236944 3.458417 11 12 13 14 15 11 H 0.000000 12 C 3.647858 0.000000 13 H 4.751840 1.104137 0.000000 14 C 2.138605 2.432764 3.395722 0.000000 15 H 2.446170 3.169944 4.054803 1.119748 0.000000 16 H 2.463739 3.205426 4.094241 1.112887 1.806828 17 C 3.451884 1.540000 2.164416 1.495983 2.097853 18 H 4.123864 2.173149 2.482812 2.190178 2.242553 19 H 4.146382 2.172517 2.481166 2.154570 2.854894 20 C 3.426533 1.500818 2.164191 2.795445 3.811008 21 C 2.168175 2.513428 3.480275 2.453110 3.421411 22 H 2.562200 3.532469 4.428390 3.335346 4.272629 23 H 4.383217 2.285242 2.515196 3.777875 4.825984 16 17 18 19 20 16 H 0.000000 17 C 2.163482 0.000000 18 H 2.939403 1.112617 0.000000 19 H 2.288614 1.112759 1.806166 0.000000 20 C 3.205390 2.469534 3.433512 2.721355 0.000000 21 C 2.714192 2.976729 3.975356 3.387281 1.524936 22 H 3.350351 3.987726 5.014912 4.268077 2.317023 23 H 4.029004 3.298440 4.235872 3.274705 1.072359 21 22 23 21 C 0.000000 22 H 1.069902 0.000000 23 H 2.295104 2.735742 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 -1.490528 -1.073115 -0.203088 2 8 0 -2.187518 0.065586 0.144560 3 6 0 -1.410585 1.159250 -0.173030 4 8 0 -1.794100 2.275689 0.047339 5 8 0 -1.958583 -2.162923 -0.014923 6 6 0 -0.148512 -0.764170 -0.815700 7 1 0 -0.118407 -1.205938 -1.827258 8 6 0 -0.095937 0.763341 -0.791467 9 1 0 -0.004348 1.188213 -1.806559 10 6 0 1.026833 -1.305204 0.010480 11 1 0 1.073137 -2.403899 -0.084270 12 6 0 1.071443 1.240088 0.083719 13 1 0 1.079855 2.343737 0.115447 14 6 0 2.368491 -0.744553 -0.461449 15 1 0 2.536079 -1.068905 -1.520007 16 1 0 3.188629 -1.165351 0.162105 17 6 0 2.417341 0.750486 -0.482363 18 1 0 2.555832 1.173489 -1.502071 19 1 0 3.239106 1.122695 0.169094 20 6 0 0.885753 0.653002 1.452406 21 6 0 0.803733 -0.869456 1.423672 22 1 0 0.602332 -1.497989 2.265737 23 1 0 0.801207 1.229122 2.352900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3119209 0.9168468 0.6749579 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 475.6759487290 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)-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.001289 0.001757 -0.010375 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) = -0.112207287415 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9976 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 0.012883864 -0.028359334 -0.000502542 2 8 -0.007782129 0.022678577 0.002316348 3 6 0.005348235 -0.028573107 -0.009662798 4 8 0.020582478 0.038692865 0.023835483 5 8 -0.042101824 0.023531912 -0.013447428 6 6 0.007458603 -0.014924812 0.006371603 7 1 0.005124560 -0.002684275 -0.009761118 8 6 -0.000194193 -0.015983470 -0.000234112 9 1 0.008966618 -0.000265810 -0.005615629 10 6 -0.014724606 0.004356275 0.012600078 11 1 -0.011592495 -0.000727064 -0.006606910 12 6 -0.009427935 -0.001321100 0.015926604 13 1 0.009163747 0.005148167 0.006496027 14 6 0.000241590 -0.008159941 -0.024553352 15 1 -0.005504493 -0.003302533 -0.005469868 16 1 -0.003670389 -0.001842974 0.002266406 17 6 -0.000136971 0.023155881 0.011642253 18 1 0.001722204 -0.001986118 -0.003301485 19 1 0.002674174 -0.002547071 0.003821900 20 6 -0.128984785 -0.032941003 -0.088832481 21 6 0.156234105 0.024127408 0.071820056 22 1 -0.006783702 -0.000739451 0.003478571 23 1 0.000503345 0.002666977 0.007412394 ------------------------------------------------------------------- Cartesian Forces: Max 0.156234105 RMS 0.031099359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.127141277 RMS 0.013517675 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00236 0.00484 0.00596 0.00640 Eigenvalues --- 0.00888 0.01170 0.01484 0.02219 0.02855 Eigenvalues --- 0.03198 0.04134 0.04504 0.04557 0.04762 Eigenvalues --- 0.05030 0.05150 0.05216 0.05592 0.05730 Eigenvalues --- 0.05945 0.06506 0.07365 0.07655 0.08108 Eigenvalues --- 0.08280 0.09138 0.09408 0.10021 0.10483 Eigenvalues --- 0.12411 0.15599 0.15719 0.15999 0.16006 Eigenvalues --- 0.18364 0.22179 0.24322 0.24809 0.25000 Eigenvalues --- 0.25654 0.26280 0.26618 0.27841 0.28512 Eigenvalues --- 0.28596 0.28741 0.29845 0.36436 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37245 0.38319 0.39867 Eigenvalues --- 0.40989 0.50354 0.83297 RFO step: Lambda=-1.01460898D-01 EMin= 2.33796373D-03 Quartic linear search produced a step of 0.07729. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.887 Iteration 1 RMS(Cart)= 0.03674713 RMS(Int)= 0.01943442 Iteration 2 RMS(Cart)= 0.02037896 RMS(Int)= 0.00187507 Iteration 3 RMS(Cart)= 0.00215882 RMS(Int)= 0.00037964 Iteration 4 RMS(Cart)= 0.00000238 RMS(Int)= 0.00037964 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60707 0.01525 -0.00495 0.02749 0.02257 2.62964 R2 2.26937 0.04742 -0.02231 0.07126 0.04895 2.31833 R3 2.84826 0.01971 -0.00172 0.04154 0.03977 2.88802 R4 2.60521 0.01567 -0.00505 0.02856 0.02359 2.62880 R5 2.26931 0.04727 -0.02231 0.07100 0.04869 2.31800 R6 2.84560 0.01949 -0.00186 0.04176 0.03992 2.88551 R7 2.08668 0.01071 0.00333 0.02172 0.02506 2.11174 R8 2.88865 0.00990 0.00056 0.02386 0.02424 2.91289 R9 2.90104 -0.00259 -0.00047 -0.00264 -0.00318 2.89786 R10 2.08669 0.01055 0.00333 0.02141 0.02474 2.11143 R11 2.90060 -0.00156 -0.00051 -0.00219 -0.00272 2.89788 R12 2.08578 0.01294 0.00329 0.02588 0.02917 2.11494 R13 2.88893 -0.00380 -0.00107 -0.00769 -0.00825 2.88068 R14 2.82624 0.00352 -0.00429 0.00431 0.00125 2.82749 R15 2.08652 0.01211 0.00332 0.02434 0.02767 2.11418 R16 2.91018 -0.00804 -0.00003 -0.01430 -0.01506 2.89512 R17 2.83614 0.00271 -0.00382 -0.00329 -0.00798 2.82816 R18 2.11602 0.00457 0.00484 0.01091 0.01575 2.13177 R19 2.10305 0.00419 0.00418 0.00988 0.01405 2.11710 R20 2.82700 0.00846 0.01713 0.02707 0.04394 2.87094 R21 2.10254 0.00353 0.00415 0.00861 0.01276 2.11530 R22 2.10281 0.00484 0.00416 0.01108 0.01524 2.11805 R23 2.88171 -0.12714 -0.02036 -0.44734 -0.46730 2.41441 R24 2.02646 0.00787 0.00023 0.01491 0.01514 2.04161 R25 2.02182 0.00743 -0.00001 0.01398 0.01397 2.03579 A1 2.10905 -0.01661 -0.00421 -0.04139 -0.04555 2.06350 A2 1.96392 -0.00315 0.00321 -0.01065 -0.00758 1.95634 A3 2.21021 0.01976 0.00100 0.05201 0.05305 2.26327 A4 1.88811 0.00321 -0.00213 0.01374 0.01157 1.89968 A5 2.11212 -0.01607 -0.00405 -0.04061 -0.04465 2.06747 A6 1.95848 -0.00403 0.00292 -0.01158 -0.00868 1.94980 A7 2.21257 0.02009 0.00113 0.05219 0.05332 2.26590 A8 1.89084 -0.00349 0.00007 -0.00886 -0.00890 1.88194 A9 1.80185 0.00132 -0.00227 0.00373 0.00156 1.80342 A10 1.97220 -0.00006 0.00036 -0.00283 -0.00243 1.96977 A11 1.99695 0.00563 0.00169 0.01611 0.01785 2.01480 A12 1.90831 0.00275 -0.00013 0.00846 0.00864 1.91695 A13 1.89369 -0.00614 0.00026 -0.01678 -0.01699 1.87670 A14 1.81235 0.00261 -0.00173 0.00459 0.00279 1.81514 A15 1.92708 -0.00438 -0.00022 -0.01349 -0.01388 1.91320 A16 1.92640 -0.00083 0.00017 0.00147 0.00192 1.92832 A17 1.95279 0.00534 0.00160 0.01987 0.02176 1.97455 A18 1.92364 -0.00791 -0.00037 -0.02581 -0.02668 1.89696 A19 1.91938 0.00483 0.00046 0.01244 0.01310 1.93248 A20 1.91424 -0.00341 0.00019 -0.00647 -0.00582 1.90843 A21 1.95685 0.00957 0.00240 0.00368 0.00538 1.96223 A22 1.86673 -0.00542 -0.00227 -0.00622 -0.00901 1.85772 A23 1.87731 -0.00444 -0.00173 -0.00661 -0.00853 1.86878 A24 1.95778 0.01253 0.00244 0.03669 0.03877 1.99655 A25 1.89205 -0.00834 -0.00094 -0.02029 -0.01996 1.87210 A26 1.90990 -0.00388 -0.00005 -0.00849 -0.00865 1.90125 A27 1.93515 0.00493 0.00128 -0.00837 -0.00675 1.92840 A28 1.88009 -0.00221 -0.00157 0.00291 0.00113 1.88122 A29 1.89831 -0.00117 -0.00063 0.00334 0.00282 1.90113 A30 1.94523 0.00878 0.00180 0.02447 0.02681 1.97203 A31 1.89546 -0.00629 -0.00082 -0.01388 -0.01556 1.87990 A32 1.89331 0.00113 -0.00084 0.00697 0.00717 1.90048 A33 1.91253 0.00339 0.00010 0.00319 0.00219 1.91472 A34 1.98174 -0.01410 -0.00492 -0.04641 -0.05114 1.93061 A35 1.88584 -0.00317 -0.00133 -0.00801 -0.00955 1.87630 A36 1.84562 0.01517 0.00533 0.05734 0.06264 1.90826 A37 1.94083 -0.00164 0.00194 -0.00950 -0.00844 1.93238 A38 1.85881 0.00130 -0.00131 0.00426 0.00192 1.86073 A39 1.90160 0.00081 -0.00045 0.00649 0.00624 1.90784 A40 1.90061 -0.00087 -0.00050 -0.00398 -0.00413 1.89648 A41 1.97885 0.00323 0.00236 0.00678 0.00952 1.98837 A42 1.92859 -0.00435 0.00070 -0.01218 -0.01138 1.91722 A43 1.89385 -0.00017 -0.00088 -0.00142 -0.00244 1.89141 A44 1.96061 0.01344 0.00333 0.05100 0.05385 2.01446 A45 2.17171 -0.00717 -0.00113 -0.02703 -0.02792 2.14379 A46 2.15071 -0.00626 -0.00221 -0.02390 -0.02588 2.12483 A47 1.87619 0.02229 0.00509 0.08169 0.08822 1.96440 A48 2.21506 -0.01081 -0.00195 -0.03978 -0.04246 2.17260 A49 2.19175 -0.01149 -0.00315 -0.04195 -0.04583 2.14591 D1 3.13312 -0.00332 -0.00044 -0.00672 -0.00786 3.12526 D2 -0.01130 -0.00390 -0.00059 -0.01625 -0.01694 -0.02824 D3 -2.11547 -0.00266 -0.00033 -0.00299 -0.00336 -2.11884 D4 0.00845 0.00288 0.00044 0.01340 0.01383 0.02228 D5 2.05047 -0.00366 -0.00045 -0.00567 -0.00652 2.04395 D6 1.02310 -0.00336 -0.00049 -0.01339 -0.01397 1.00913 D7 -3.13617 0.00218 0.00028 0.00300 0.00323 -3.13295 D8 -1.09415 -0.00436 -0.00060 -0.01607 -0.01713 -1.11128 D9 -3.12868 0.00430 0.00067 0.01367 0.01448 -3.11420 D10 0.00952 0.00331 0.00049 0.01230 0.01291 0.02243 D11 -0.00411 -0.00144 -0.00022 -0.00370 -0.00392 -0.00803 D12 2.09183 0.00416 0.00056 0.01559 0.01630 2.10813 D13 -2.06550 0.00676 0.00110 0.02323 0.02477 -2.04073 D14 3.13385 -0.00259 -0.00041 -0.00540 -0.00597 3.12789 D15 -1.05339 0.00300 0.00037 0.01389 0.01426 -1.03914 D16 1.07246 0.00560 0.00091 0.02153 0.02273 1.09518 D17 -0.00243 -0.00081 -0.00012 -0.00544 -0.00557 -0.00800 D18 -2.08085 0.00015 0.00034 -0.00216 -0.00181 -2.08266 D19 2.06087 -0.00412 -0.00108 -0.01352 -0.01435 2.04652 D20 2.04833 -0.00137 -0.00060 -0.00569 -0.00630 2.04203 D21 -0.03009 -0.00040 -0.00014 -0.00241 -0.00254 -0.03263 D22 -2.17156 -0.00467 -0.00156 -0.01377 -0.01508 -2.18664 D23 -2.09910 0.00144 0.00055 0.00369 0.00421 -2.09489 D24 2.10566 0.00240 0.00102 0.00697 0.00797 2.11364 D25 -0.03581 -0.00187 -0.00040 -0.00439 -0.00457 -0.04038 D26 1.26207 -0.00570 -0.00026 -0.03409 -0.03434 1.22773 D27 -2.93678 -0.00744 -0.00079 -0.04436 -0.04550 -2.98227 D28 -0.86503 -0.01558 -0.00195 -0.07095 -0.07238 -0.93741 D29 -0.84527 -0.00316 -0.00050 -0.02690 -0.02747 -0.87274 D30 1.23907 -0.00489 -0.00102 -0.03717 -0.03863 1.20044 D31 -2.97237 -0.01304 -0.00218 -0.06376 -0.06550 -3.03787 D32 -3.03404 -0.00789 -0.00268 -0.04138 -0.04401 -3.07805 D33 -0.94970 -0.00962 -0.00320 -0.05165 -0.05517 -1.00486 D34 1.12205 -0.01777 -0.00437 -0.07824 -0.08204 1.04000 D35 -1.12177 0.00386 0.00004 0.01940 0.01945 -1.10231 D36 3.06748 0.00472 0.00005 0.02597 0.02562 3.09311 D37 0.99572 0.01088 0.00125 0.04584 0.04756 1.04328 D38 -3.11359 0.00570 0.00225 0.02777 0.03007 -3.08352 D39 1.07566 0.00656 0.00226 0.03434 0.03624 1.11190 D40 -0.99611 0.01272 0.00346 0.05421 0.05818 -0.93793 D41 1.00864 0.00103 0.00017 0.01173 0.01203 1.02066 D42 -1.08530 0.00189 0.00018 0.01829 0.01820 -1.06710 D43 3.12612 0.00805 0.00138 0.03816 0.04014 -3.11693 D44 -1.08348 -0.00118 -0.00187 0.00626 0.00417 -1.07931 D45 -3.13861 0.00005 0.00017 0.01007 0.01026 -3.12835 D46 0.96277 0.00999 0.00128 0.05441 0.05533 1.01810 D47 1.02238 -0.00252 -0.00130 -0.00389 -0.00540 1.01698 D48 -1.03275 -0.00128 0.00075 -0.00008 0.00069 -1.03206 D49 3.06863 0.00865 0.00186 0.04426 0.04576 3.11439 D50 -3.14021 0.00513 0.00007 0.02463 0.02461 -3.11559 D51 1.08784 0.00637 0.00211 0.02844 0.03071 1.11855 D52 -1.09396 0.01630 0.00322 0.07278 0.07578 -1.01818 D53 -1.13122 0.00014 0.00142 0.01783 0.01968 -1.11155 D54 1.99005 -0.00009 0.00038 0.01527 0.01571 2.00576 D55 3.05248 0.00045 0.00118 0.00815 0.00966 3.06213 D56 -0.10944 0.00023 0.00014 0.00560 0.00569 -0.10375 D57 0.98213 0.00380 0.00244 0.00736 0.01025 0.99238 D58 -2.17978 0.00357 0.00140 0.00480 0.00628 -2.17350 D59 -1.07209 -0.00735 -0.00072 -0.03414 -0.03491 -1.10700 D60 1.06836 -0.00223 0.00108 -0.01973 -0.01862 1.04974 D61 3.13110 -0.00246 -0.00054 -0.02000 -0.02037 3.11073 D62 3.11026 -0.00484 -0.00105 -0.02063 -0.02191 3.08835 D63 -1.03248 0.00028 0.00075 -0.00622 -0.00562 -1.03810 D64 1.03026 0.00004 -0.00087 -0.00649 -0.00737 1.02289 D65 0.99036 -0.01101 -0.00237 -0.04400 -0.04672 0.94364 D66 3.13081 -0.00589 -0.00057 -0.02960 -0.03043 3.10038 D67 -1.08963 -0.00612 -0.00219 -0.02986 -0.03218 -1.12181 D68 0.99817 0.00174 -0.00095 -0.00193 -0.00317 0.99500 D69 -2.12519 0.00114 -0.00002 -0.00591 -0.00614 -2.13133 D70 3.09346 0.00080 -0.00091 0.00408 0.00317 3.09663 D71 -0.02990 0.00020 0.00002 0.00010 0.00020 -0.02970 D72 -1.09885 0.00067 -0.00110 0.01425 0.01287 -1.08598 D73 2.06097 0.00007 -0.00017 0.01027 0.00990 2.07088 D74 0.06096 -0.00147 -0.00035 -0.01168 -0.01158 0.04938 D75 -2.03013 -0.00525 -0.00034 -0.02656 -0.02636 -2.05649 D76 2.12261 -0.00409 -0.00134 -0.02048 -0.02143 2.10118 D77 2.13478 0.00190 -0.00045 0.00822 0.00735 2.14213 D78 0.04370 -0.00188 -0.00043 -0.00666 -0.00744 0.03626 D79 -2.08674 -0.00072 -0.00143 -0.00058 -0.00251 -2.08925 D80 -2.10558 0.00608 0.00176 0.02702 0.02858 -2.07700 D81 2.08651 0.00230 0.00177 0.01214 0.01380 2.10031 D82 -0.04393 0.00346 0.00078 0.01823 0.01873 -0.02520 D83 0.06244 -0.00022 0.00025 -0.00491 -0.00494 0.05750 D84 -3.05918 0.00000 0.00127 -0.00240 -0.00105 -3.06023 D85 -3.09713 0.00035 -0.00066 -0.00103 -0.00204 -3.09917 D86 0.06444 0.00057 0.00036 0.00148 0.00184 0.06628 Item Value Threshold Converged? Maximum Force 0.127141 0.000450 NO RMS Force 0.013518 0.000300 NO Maximum Displacement 0.273973 0.001800 NO RMS Displacement 0.050542 0.001200 NO Predicted change in Energy=-6.943803D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833950 2.428778 0.004249 2 8 0 -0.144547 3.424961 0.688894 3 6 0 1.073014 2.911305 1.123474 4 8 0 1.814260 3.638158 1.776823 5 8 0 -1.945763 2.693903 -0.441434 6 6 0 -0.031784 1.130888 -0.083153 7 1 0 0.102703 0.883997 -1.164694 8 6 0 1.262345 1.460468 0.686672 9 1 0 2.181446 1.375130 0.057089 10 6 0 -0.712163 -0.039586 0.637010 11 1 0 -1.622968 -0.348125 0.064469 12 6 0 1.354765 0.539602 1.909398 13 1 0 2.260937 0.816114 2.504423 14 6 0 0.189870 -1.264380 0.736937 15 1 0 0.437594 -1.621420 -0.304084 16 1 0 -0.355318 -2.093644 1.256759 17 6 0 1.475535 -0.923391 1.471012 18 1 0 2.399162 -1.049078 0.851247 19 1 0 1.573470 -1.564717 2.384989 20 6 0 0.081878 0.679152 2.684051 21 6 0 -0.987297 0.424298 2.032664 22 1 0 -1.972312 0.556356 2.448436 23 1 0 0.056960 0.987761 3.719108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.391545 0.000000 3 C 2.263186 1.391100 0.000000 4 O 3.408466 2.250771 1.226632 0.000000 5 O 1.226806 2.248658 3.407230 4.466549 0.000000 6 C 1.528276 2.423126 2.417935 3.626815 2.496938 7 H 2.151766 3.154904 3.207366 4.378054 2.827558 8 C 2.407858 2.416316 1.526948 2.497073 3.617450 9 H 3.194618 3.164053 2.173852 2.865939 4.361370 10 C 2.551086 3.511120 3.482997 4.605192 3.186970 11 H 2.887450 4.100221 4.360470 5.535084 3.100657 12 C 3.462521 3.473163 2.514366 3.135245 4.589217 13 H 4.293004 3.986048 2.776329 2.948364 5.468134 14 C 3.901853 4.701496 4.285522 5.268290 4.649462 15 H 4.256289 5.175988 4.794505 5.821387 4.931661 16 H 4.717009 5.551747 5.206478 6.150699 5.322968 17 C 4.326910 4.705798 3.871395 4.584319 5.333624 18 H 4.823474 5.149159 4.185380 4.813416 5.878717 19 H 5.235608 5.543032 4.677248 5.243830 6.205603 20 C 3.328854 3.401674 2.898320 3.546819 4.235470 21 C 2.855858 3.394101 3.355102 4.271191 3.491551 22 H 3.282664 3.829570 4.071280 4.928153 3.594601 23 H 4.082944 3.893938 3.386695 3.726283 4.922594 6 7 8 9 10 6 C 0.000000 7 H 1.117486 0.000000 8 C 1.541435 2.259347 0.000000 9 H 2.231077 2.460719 1.117320 0.000000 10 C 1.533479 2.182464 2.480184 3.272721 0.000000 11 H 2.177416 2.450900 3.461673 4.176509 1.119181 12 C 2.498478 3.337111 1.533491 2.193754 2.495320 13 H 3.471483 4.257347 2.171772 2.511625 3.613693 14 C 2.541454 2.870422 2.928741 3.375734 1.524391 15 H 2.800772 2.670190 3.340636 3.485797 2.170207 16 H 3.506800 3.865174 3.946333 4.461701 2.174991 17 C 2.984543 3.478256 2.518615 2.789387 2.502537 18 H 3.396299 3.615871 2.759938 2.560248 3.278005 19 H 3.991847 4.556271 3.483220 3.798875 3.256620 20 C 2.806136 3.854249 2.448158 3.434166 2.310295 21 C 2.426717 3.409183 2.818906 3.853298 1.496242 22 H 3.241092 4.179443 3.792655 4.862369 2.285692 23 H 3.805988 4.885119 3.297283 4.251339 3.338611 11 12 13 14 15 11 H 0.000000 12 C 3.613685 0.000000 13 H 4.732182 1.118777 0.000000 14 C 2.139654 2.446629 3.426628 0.000000 15 H 2.450108 3.226565 4.141722 1.128083 0.000000 16 H 2.464819 3.206915 4.107085 1.120323 1.813267 17 C 3.451089 1.532030 2.170408 1.519235 2.171528 18 H 4.157870 2.175856 2.496204 2.222700 2.347364 19 H 4.133053 2.168450 2.480974 2.172700 2.919682 20 C 3.289986 1.496597 2.190736 2.753221 3.787890 21 C 2.207829 2.348136 3.305616 2.432337 3.416968 22 H 2.573602 3.370502 4.241581 3.304442 4.257549 23 H 4.238294 2.271606 2.522388 3.739404 4.810279 16 17 18 19 20 16 H 0.000000 17 C 2.183443 0.000000 18 H 2.973671 1.119371 0.000000 19 H 2.296277 1.120823 1.816594 0.000000 20 C 3.149079 2.445789 3.422828 2.710947 0.000000 21 C 2.709513 2.863086 3.877459 3.261570 1.277650 22 H 3.325247 3.877197 4.923232 4.132257 2.071301 23 H 3.965878 3.273957 4.226020 3.254968 1.080372 21 22 23 21 C 0.000000 22 H 1.077293 0.000000 23 H 2.062051 2.432830 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 -1.474260 -1.107708 -0.200686 2 8 0 -2.197395 0.036065 0.123744 3 6 0 -1.431992 1.155048 -0.188015 4 8 0 -1.893148 2.265154 0.056166 5 8 0 -1.985748 -2.200305 0.022170 6 6 0 -0.117311 -0.773560 -0.819282 7 1 0 -0.078416 -1.242883 -1.832692 8 6 0 -0.088588 0.767508 -0.801734 9 1 0 0.001755 1.216502 -1.820874 10 6 0 1.061527 -1.267112 0.028247 11 1 0 1.109184 -2.384327 -0.017859 12 6 0 1.065015 1.227231 0.097959 13 1 0 1.052245 2.344079 0.162381 14 6 0 2.400574 -0.740863 -0.475523 15 1 0 2.571050 -1.120462 -1.524052 16 1 0 3.228388 -1.139101 0.165769 17 6 0 2.409734 0.778326 -0.482844 18 1 0 2.541796 1.226597 -1.500000 19 1 0 3.230801 1.157135 0.179423 20 6 0 0.899439 0.563056 1.428845 21 6 0 0.855705 -0.713584 1.403013 22 1 0 0.666925 -1.311283 2.279185 23 1 0 0.807541 1.116382 2.352203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3254291 0.8986123 0.6668751 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 475.0472823194 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)-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.003133 -0.000970 -0.006809 Ang= 0.87 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) = -0.143278972669 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9970 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 -0.016257023 -0.013965263 -0.011231806 2 8 -0.000866208 0.003455453 -0.000458091 3 6 0.020223362 -0.004022772 0.007768601 4 8 -0.014013101 -0.003562528 -0.009828501 5 8 0.015144405 0.003674201 0.007734503 6 6 0.001357836 0.003400274 0.000737293 7 1 0.004887043 -0.000072628 0.000209224 8 6 -0.001375677 0.004617102 -0.001491807 9 1 -0.000271131 -0.000238041 -0.000668539 10 6 -0.026921285 -0.004387109 -0.017039870 11 1 -0.004913400 0.003558790 0.001568941 12 6 0.025022320 0.003410950 0.012550885 13 1 0.000083265 0.002472415 0.002923683 14 6 0.012045861 -0.008300957 -0.017767104 15 1 -0.001816797 0.000360748 0.003478742 16 1 -0.000412187 0.001634936 -0.000115362 17 6 -0.003747335 0.006711336 0.001959135 18 1 -0.003659593 -0.001920150 -0.001457700 19 1 0.002003857 -0.000132271 -0.001022865 20 6 0.080648758 0.023279105 0.058526850 21 6 -0.079163783 -0.021825754 -0.047979748 22 1 -0.017856203 -0.003532629 -0.002087638 23 1 0.009857015 0.005384792 0.013691174 ------------------------------------------------------------------- Cartesian Forces: Max 0.080648758 RMS 0.018820705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.111676116 RMS 0.010661765 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.11D-02 DEPred=-6.94D-02 R= 4.47D-01 Trust test= 4.47D-01 RLast= 5.81D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00236 0.00483 0.00577 0.00618 Eigenvalues --- 0.00898 0.00904 0.01494 0.02296 0.02905 Eigenvalues --- 0.03203 0.04104 0.04538 0.04580 0.04842 Eigenvalues --- 0.05060 0.05137 0.05188 0.05564 0.05767 Eigenvalues --- 0.05941 0.06554 0.07382 0.07928 0.08163 Eigenvalues --- 0.08319 0.08946 0.09540 0.09883 0.10238 Eigenvalues --- 0.12364 0.15868 0.15893 0.16022 0.18332 Eigenvalues --- 0.22057 0.23784 0.24226 0.24999 0.25537 Eigenvalues --- 0.26117 0.26458 0.27669 0.28215 0.28511 Eigenvalues --- 0.28762 0.29692 0.35949 0.36657 0.37220 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38189 0.39896 0.40989 Eigenvalues --- 0.48290 0.53089 0.84472 RFO step: Lambda=-2.34057445D-02 EMin= 2.33777808D-03 Quartic linear search produced a step of -0.27250. Iteration 1 RMS(Cart)= 0.06112079 RMS(Int)= 0.00176096 Iteration 2 RMS(Cart)= 0.00237050 RMS(Int)= 0.00067328 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00067328 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62964 0.00200 -0.00615 0.02079 0.01426 2.64390 R2 2.31833 -0.01574 -0.01334 0.00835 -0.00499 2.31334 R3 2.88802 -0.00703 -0.01084 0.00867 -0.00214 2.88589 R4 2.62880 0.00219 -0.00643 0.02298 0.01628 2.64508 R5 2.31800 -0.01581 -0.01327 0.00807 -0.00520 2.31280 R6 2.88551 -0.00722 -0.01088 0.01097 0.00026 2.88578 R7 2.11174 0.00040 -0.00683 0.01554 0.00872 2.12046 R8 2.91289 0.01731 -0.00661 0.04574 0.03966 2.95255 R9 2.89786 0.00602 0.00087 0.01161 0.01154 2.90939 R10 2.11143 0.00017 -0.00674 0.01493 0.00819 2.11962 R11 2.89788 0.00745 0.00074 0.01316 0.01494 2.91282 R12 2.11494 0.00221 -0.00795 0.02140 0.01345 2.12840 R13 2.88068 0.01091 0.00225 0.01826 0.01937 2.90005 R14 2.82749 0.00961 -0.00034 0.02665 0.02599 2.85347 R15 2.11418 0.00223 -0.00754 0.02048 0.01294 2.12713 R16 2.89512 0.00426 0.00410 0.01001 0.01475 2.90986 R17 2.82816 0.00773 0.00217 0.00088 0.00385 2.83201 R18 2.13177 -0.00372 -0.00429 0.00185 -0.00244 2.12932 R19 2.11710 -0.00106 -0.00383 0.00577 0.00194 2.11904 R20 2.87094 0.01493 -0.01197 0.04148 0.02880 2.89974 R21 2.11530 -0.00200 -0.00348 0.00328 -0.00020 2.11511 R22 2.11805 -0.00058 -0.00415 0.00738 0.00323 2.12128 R23 2.41441 0.11168 0.12734 0.02193 0.14984 2.56425 R24 2.04161 0.01443 -0.00413 0.03542 0.03129 2.07290 R25 2.03579 0.01509 -0.00381 0.03593 0.03213 2.06792 A1 2.06350 -0.00774 0.01241 -0.04857 -0.03677 2.02674 A2 1.95634 -0.00167 0.00206 -0.01716 -0.01521 1.94113 A3 2.26327 0.00939 -0.01446 0.06499 0.04968 2.31295 A4 1.89968 0.00467 -0.00315 0.02278 0.01965 1.91933 A5 2.06747 -0.00768 0.01217 -0.04980 -0.03809 2.02938 A6 1.94980 -0.00172 0.00237 -0.01328 -0.01052 1.93929 A7 2.26590 0.00941 -0.01453 0.06325 0.04821 2.31411 A8 1.88194 0.00209 0.00243 0.00109 0.00327 1.88521 A9 1.80342 -0.00065 -0.00043 0.00745 0.00719 1.81061 A10 1.96977 -0.00174 0.00066 -0.00326 -0.00342 1.96635 A11 2.01480 -0.00494 -0.00486 -0.03390 -0.03857 1.97622 A12 1.91695 -0.00298 -0.00236 -0.00329 -0.00475 1.91220 A13 1.87670 0.00817 0.00463 0.03164 0.03576 1.91246 A14 1.81514 -0.00057 -0.00076 -0.00038 -0.00176 1.81339 A15 1.91320 0.00159 0.00378 -0.01325 -0.00969 1.90351 A16 1.92832 -0.00139 -0.00052 0.02300 0.02234 1.95066 A17 1.97455 -0.00446 -0.00593 -0.01096 -0.01684 1.95771 A18 1.89696 0.00763 0.00727 0.01510 0.02253 1.91950 A19 1.93248 -0.00265 -0.00357 -0.01155 -0.01501 1.91746 A20 1.90843 0.00534 0.00159 0.02223 0.02501 1.93344 A21 1.96223 -0.01854 -0.00147 -0.09383 -0.09390 1.86832 A22 1.85772 0.00684 0.00246 0.02586 0.02552 1.88323 A23 1.86878 0.00700 0.00233 0.04535 0.04776 1.91654 A24 1.99655 -0.00656 -0.01056 0.00467 -0.00585 1.99069 A25 1.87210 0.00474 0.00544 -0.01034 -0.00559 1.86651 A26 1.90125 0.00508 0.00236 0.02006 0.02336 1.92461 A27 1.92840 -0.01894 0.00184 -0.09154 -0.08919 1.83921 A28 1.88122 0.00843 -0.00031 0.02193 0.01982 1.90104 A29 1.90113 0.00835 -0.00077 0.05216 0.05111 1.95224 A30 1.97203 -0.00762 -0.00730 0.00306 -0.00463 1.96740 A31 1.87990 0.00386 0.00424 -0.01033 -0.00596 1.87394 A32 1.90048 -0.00117 -0.00196 0.00430 0.00274 1.90322 A33 1.91472 -0.00238 -0.00060 -0.02351 -0.02439 1.89033 A34 1.93061 0.00442 0.01393 -0.01683 -0.00381 1.92680 A35 1.87630 0.00060 0.00260 -0.00799 -0.00554 1.87076 A36 1.90826 -0.00209 -0.01707 0.05241 0.03494 1.94321 A37 1.93238 0.00047 0.00230 -0.00750 -0.00451 1.92788 A38 1.86073 0.01204 -0.00052 0.06516 0.06560 1.92633 A39 1.90784 -0.00159 -0.00170 -0.00711 -0.00883 1.89902 A40 1.89648 -0.00367 0.00113 -0.01032 -0.01011 1.88637 A41 1.98837 -0.00963 -0.00259 -0.04874 -0.05122 1.93715 A42 1.91722 0.00133 0.00310 0.01005 0.01179 1.92901 A43 1.89141 0.00165 0.00067 -0.00741 -0.00680 1.88461 A44 2.01446 -0.01337 -0.01467 0.00047 -0.01473 1.99973 A45 2.14379 -0.00377 0.00761 -0.04152 -0.03389 2.10990 A46 2.12483 0.01714 0.00705 0.04151 0.04858 2.17341 A47 1.96440 -0.00740 -0.02404 0.05874 0.03327 1.99767 A48 2.17260 -0.00656 0.01157 -0.06810 -0.05585 2.11676 A49 2.14591 0.01394 0.01249 0.00908 0.02226 2.16817 D1 3.12526 0.00444 0.00214 0.03704 0.03646 -3.12147 D2 -0.02824 0.00211 0.00462 -0.02122 -0.01623 -0.04448 D3 -2.11884 0.00418 0.00092 0.05744 0.05789 -2.06095 D4 0.02228 -0.00087 -0.00377 0.02269 0.01867 0.04095 D5 2.04395 0.00758 0.00178 0.06290 0.06377 2.10772 D6 1.00913 0.00134 0.00381 -0.01035 -0.00720 1.00193 D7 -3.13295 -0.00370 -0.00088 -0.04510 -0.04642 3.10382 D8 -1.11128 0.00475 0.00467 -0.00489 -0.00132 -1.11259 D9 -3.11420 -0.00408 -0.00394 -0.02282 -0.02536 -3.13956 D10 0.02243 -0.00261 -0.00352 0.01035 0.00636 0.02879 D11 -0.00803 0.00206 0.00107 0.00428 0.00570 -0.00233 D12 2.10813 -0.00270 -0.00444 -0.01557 -0.01977 2.08836 D13 -2.04073 -0.00587 -0.00675 -0.02377 -0.03054 -2.07127 D14 3.12789 0.00367 0.00163 0.04181 0.04398 -3.11132 D15 -1.03914 -0.00109 -0.00389 0.02196 0.01850 -1.02063 D16 1.09518 -0.00426 -0.00619 0.01375 0.00774 1.10292 D17 -0.00800 -0.00070 0.00152 -0.01530 -0.01403 -0.02203 D18 -2.08266 0.00005 0.00049 0.00662 0.00715 -2.07550 D19 2.04652 0.00092 0.00391 0.01792 0.02170 2.06821 D20 2.04203 -0.00111 0.00172 -0.02649 -0.02493 2.01710 D21 -0.03263 -0.00036 0.00069 -0.00456 -0.00374 -0.03637 D22 -2.18664 0.00051 0.00411 0.00673 0.01080 -2.17584 D23 -2.09489 -0.00208 -0.00115 -0.02957 -0.03076 -2.12565 D24 2.11364 -0.00133 -0.00217 -0.00765 -0.00957 2.10407 D25 -0.04038 -0.00046 0.00124 0.00364 0.00497 -0.03540 D26 1.22773 -0.00124 0.00936 -0.08146 -0.07251 1.15522 D27 -2.98227 -0.00057 0.01240 -0.06885 -0.05651 -3.03879 D28 -0.93741 -0.00069 0.01972 -0.11644 -0.09784 -1.03525 D29 -0.87274 -0.00066 0.00749 -0.07838 -0.07110 -0.94383 D30 1.20044 0.00001 0.01053 -0.06577 -0.05510 1.14534 D31 -3.03787 -0.00012 0.01785 -0.11336 -0.09643 -3.13430 D32 -3.07805 0.00193 0.01199 -0.05536 -0.04382 -3.12187 D33 -1.00486 0.00259 0.01503 -0.04275 -0.02783 -1.03269 D34 1.04000 0.00247 0.02236 -0.09034 -0.06916 0.97085 D35 -1.10231 -0.00045 -0.00530 0.02256 0.01771 -1.08460 D36 3.09311 -0.00238 -0.00698 0.00154 -0.00420 3.08890 D37 1.04328 -0.00146 -0.01296 0.05193 0.03964 1.08292 D38 -3.08352 -0.00327 -0.00819 0.00243 -0.00573 -3.08925 D39 1.11190 -0.00520 -0.00987 -0.01860 -0.02764 1.08426 D40 -0.93793 -0.00428 -0.01585 0.03179 0.01620 -0.92173 D41 1.02066 -0.00116 -0.00328 0.01357 0.01023 1.03089 D42 -1.06710 -0.00309 -0.00496 -0.00745 -0.01168 -1.07879 D43 -3.11693 -0.00216 -0.01094 0.04294 0.03216 -3.08478 D44 -1.07931 -0.00123 -0.00114 -0.00756 -0.00882 -1.08813 D45 -3.12835 0.00008 -0.00280 0.01300 0.00993 -3.11842 D46 1.01810 -0.00184 -0.01508 0.04942 0.03388 1.05198 D47 1.01698 -0.00108 0.00147 -0.00618 -0.00512 1.01186 D48 -1.03206 0.00023 -0.00019 0.01438 0.01363 -1.01843 D49 3.11439 -0.00168 -0.01247 0.05081 0.03759 -3.13121 D50 -3.11559 -0.00219 -0.00671 0.01947 0.01272 -3.10287 D51 1.11855 -0.00088 -0.00837 0.04003 0.03147 1.15003 D52 -1.01818 -0.00279 -0.02065 0.07645 0.05543 -0.96275 D53 -1.11155 0.00990 -0.00536 0.11192 0.10650 -1.00504 D54 2.00576 0.00906 -0.00428 0.09968 0.09549 2.10125 D55 3.06213 0.00239 -0.00263 0.06286 0.05989 3.12202 D56 -0.10375 0.00156 -0.00155 0.05061 0.04888 -0.05487 D57 0.99238 -0.00567 -0.00279 0.01037 0.00732 0.99970 D58 -2.17350 -0.00651 -0.00171 -0.00188 -0.00369 -2.17719 D59 -1.10700 0.00519 0.00951 0.02027 0.02857 -1.07843 D60 1.04974 0.00001 0.00507 -0.00275 0.00135 1.05109 D61 3.11073 -0.00103 0.00555 -0.02167 -0.01736 3.09337 D62 3.08835 0.00523 0.00597 0.01860 0.02490 3.11325 D63 -1.03810 0.00005 0.00153 -0.00442 -0.00232 -1.04042 D64 1.02289 -0.00099 0.00201 -0.02334 -0.02103 1.00187 D65 0.94364 0.00709 0.01273 -0.01017 0.00256 0.94621 D66 3.10038 0.00192 0.00829 -0.03319 -0.02466 3.07572 D67 -1.12181 0.00088 0.00877 -0.05211 -0.04337 -1.16518 D68 0.99500 -0.00752 0.00086 -0.00935 -0.00910 0.98590 D69 -2.13133 -0.00767 0.00167 -0.04327 -0.04150 -2.17283 D70 3.09663 -0.00015 -0.00086 0.03257 0.03129 3.12791 D71 -0.02970 -0.00030 -0.00005 -0.00135 -0.00111 -0.03081 D72 -1.08598 0.00819 -0.00351 0.09266 0.08850 -0.99747 D73 2.07088 0.00804 -0.00270 0.05874 0.05611 2.12698 D74 0.04938 -0.00065 0.00315 -0.03539 -0.03425 0.01514 D75 -2.05649 -0.00113 0.00718 -0.04190 -0.03524 -2.09173 D76 2.10118 0.00248 0.00584 -0.00567 -0.00028 2.10090 D77 2.14213 -0.00069 -0.00200 -0.00720 -0.01046 2.13167 D78 0.03626 -0.00116 0.00203 -0.01371 -0.01146 0.02480 D79 -2.08925 0.00244 0.00068 0.02251 0.02350 -2.06575 D80 -2.07700 -0.00096 -0.00779 0.01088 0.00186 -2.07513 D81 2.10031 -0.00143 -0.00376 0.00437 0.00087 2.10118 D82 -0.02520 0.00217 -0.00510 0.04059 0.03583 0.01063 D83 0.05750 -0.00108 0.00135 -0.05511 -0.05474 0.00276 D84 -3.06023 0.00007 0.00029 -0.04183 -0.04212 -3.10235 D85 -3.09917 -0.00112 0.00056 -0.02239 -0.02181 -3.12098 D86 0.06628 0.00002 -0.00050 -0.00910 -0.00919 0.05709 Item Value Threshold Converged? Maximum Force 0.111676 0.000450 NO RMS Force 0.010662 0.000300 NO Maximum Displacement 0.239521 0.001800 NO RMS Displacement 0.060772 0.001200 NO Predicted change in Energy=-2.027895D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827276 2.410103 -0.036038 2 8 0 -0.109806 3.425614 0.605389 3 6 0 1.102264 2.921226 1.090863 4 8 0 1.823897 3.716680 1.677707 5 8 0 -1.901557 2.735171 -0.524744 6 6 0 -0.037311 1.103305 -0.056301 7 1 0 0.151443 0.828492 -1.127728 8 6 0 1.267899 1.446415 0.731015 9 1 0 2.187219 1.324271 0.100111 10 6 0 -0.777275 -0.048203 0.648541 11 1 0 -1.712316 -0.326171 0.085527 12 6 0 1.373446 0.559889 1.987532 13 1 0 2.283619 0.840451 2.587454 14 6 0 0.183077 -1.244672 0.684755 15 1 0 0.421767 -1.556696 -0.371333 16 1 0 -0.344512 -2.105155 1.173265 17 6 0 1.456341 -0.885120 1.462016 18 1 0 2.363020 -0.981507 0.812862 19 1 0 1.586290 -1.569144 2.342528 20 6 0 0.102998 0.677856 2.773627 21 6 0 -1.020663 0.364198 2.080591 22 1 0 -2.033911 0.429607 2.488672 23 1 0 0.119184 0.979917 3.828026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.399091 0.000000 3 C 2.292220 1.399715 0.000000 4 O 3.416545 2.230200 1.223882 0.000000 5 O 1.224167 2.228068 3.415808 4.437698 0.000000 6 C 1.527146 2.415825 2.432993 3.647000 2.521476 7 H 2.156657 3.133207 3.194642 4.359954 2.865976 8 C 2.430395 2.414763 1.527087 2.521798 3.644623 9 H 3.206984 3.153929 2.170019 2.888673 4.370260 10 C 2.552336 3.537624 3.542009 4.690376 3.223008 11 H 2.878414 4.112686 4.413405 5.602185 3.127308 12 C 3.515865 3.510375 2.540369 3.203784 4.665729 13 H 4.361671 4.042292 2.822235 3.051504 5.549003 14 C 3.859758 4.680133 4.285386 5.319141 4.652713 15 H 4.172292 5.104896 4.759504 5.828638 4.882774 16 H 4.699259 5.564798 5.231105 6.232995 5.360632 17 C 4.279902 4.665731 3.840755 4.621491 5.322518 18 H 4.733037 5.057730 4.110732 4.807450 5.812874 19 H 5.226593 5.553557 4.686616 5.332765 6.238064 20 C 3.429330 3.506667 2.977069 3.660190 4.373790 21 C 2.950126 3.518259 3.467675 4.415084 3.631151 22 H 3.428191 4.028026 4.242361 5.132757 3.796554 23 H 4.227553 4.052068 3.496740 3.875537 5.109884 6 7 8 9 10 6 C 0.000000 7 H 1.122098 0.000000 8 C 1.562423 2.254601 0.000000 9 H 2.240943 2.428532 1.121654 0.000000 10 C 1.539584 2.187748 2.534447 3.312505 0.000000 11 H 2.206617 2.505760 3.527094 4.234447 1.126300 12 C 2.542202 3.357124 1.541397 2.192913 2.605432 13 H 3.527782 4.283560 2.201191 2.535794 3.730705 14 C 2.471989 2.753925 2.901883 3.310266 1.534642 15 H 2.717646 2.516809 3.309045 3.411605 2.180228 16 H 3.449699 3.761227 3.925443 4.395712 2.166488 17 C 2.913780 3.368382 2.450699 2.696363 2.520161 18 H 3.295979 3.454426 2.664732 2.419821 3.280170 19 H 3.941122 4.455347 3.433939 3.709636 3.281660 20 C 2.865168 3.904562 2.473851 3.451017 2.412060 21 C 2.465677 3.447130 2.868808 3.890314 1.509993 22 H 3.304114 4.244199 3.876236 4.931895 2.278929 23 H 3.889436 4.958172 3.335962 4.276997 3.459739 11 12 13 14 15 11 H 0.000000 12 C 3.731575 0.000000 13 H 4.856762 1.125627 0.000000 14 C 2.189802 2.524014 3.518562 0.000000 15 H 2.505438 3.309058 4.238776 1.126789 0.000000 16 H 2.493761 3.273663 4.193280 1.121349 1.809357 17 C 3.499647 1.539834 2.220044 1.534475 2.209644 18 H 4.191282 2.176007 2.544605 2.199505 2.345554 19 H 4.185670 2.168894 2.520398 2.196019 2.953186 20 C 3.395484 1.498633 2.194585 2.840055 3.871124 21 C 2.221547 2.403895 3.376686 2.446592 3.432545 22 H 2.539632 3.446476 4.338158 3.312455 4.260913 23 H 4.366527 2.266498 2.498649 3.851368 4.915341 16 17 18 19 20 16 H 0.000000 17 C 2.194296 0.000000 18 H 2.953507 1.119267 0.000000 19 H 2.320017 1.122531 1.813423 0.000000 20 C 3.241384 2.448419 3.421372 2.726721 0.000000 21 C 2.716271 2.842355 3.855823 3.256167 1.356943 22 H 3.318039 3.868383 4.912493 4.137900 2.170071 23 H 4.096394 3.296113 4.239481 3.294969 1.096933 21 22 23 21 C 0.000000 22 H 1.094294 0.000000 23 H 2.175291 2.594712 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 -1.446397 -1.147393 -0.168936 2 8 0 -2.199147 -0.003558 0.118227 3 6 0 -1.458057 1.144747 -0.184070 4 8 0 -2.009736 2.216701 0.026770 5 8 0 -1.998382 -2.220976 0.034328 6 6 0 -0.093040 -0.780871 -0.774132 7 1 0 -0.045376 -1.216588 -1.807082 8 6 0 -0.092758 0.781516 -0.763740 9 1 0 -0.006886 1.211614 -1.796092 10 6 0 1.090871 -1.302493 0.060486 11 1 0 1.122007 -2.428311 0.049737 12 6 0 1.059374 1.302113 0.118005 13 1 0 1.031056 2.426029 0.173203 14 6 0 2.370481 -0.740736 -0.573669 15 1 0 2.463522 -1.135064 -1.625098 16 1 0 3.249619 -1.128283 0.004559 17 6 0 2.348800 0.793441 -0.552609 18 1 0 2.404160 1.209480 -1.590205 19 1 0 3.223551 1.191474 0.027441 20 6 0 0.970601 0.653870 1.466263 21 6 0 0.984611 -0.702787 1.442202 22 1 0 0.892397 -1.335136 2.330521 23 1 0 0.917149 1.258993 2.379625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2958873 0.8812644 0.6562818 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2034684018 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)-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.005340 -0.009490 -0.008388 Ang= 1.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158018132398 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9967 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 0.002529831 -0.003793116 -0.006507733 2 8 0.000894895 -0.003436494 0.001221346 3 6 0.003361168 -0.004367326 -0.002455052 4 8 -0.007365735 -0.006399613 -0.005050759 5 8 0.008939155 -0.002508091 0.006298125 6 6 -0.001536388 0.008314494 0.007955155 7 1 0.002706312 0.000608725 0.002737634 8 6 -0.009621628 0.009405145 0.001445242 9 1 -0.002545470 0.000149756 0.000336713 10 6 0.001115313 0.003246053 0.005218705 11 1 0.002995496 0.004149704 0.004788299 12 6 -0.000280517 -0.000927903 -0.005905569 13 1 -0.004384590 -0.001739188 -0.002695380 14 6 0.005151239 -0.000645327 -0.000753011 15 1 0.001212426 0.001733742 0.005169178 16 1 0.001855156 0.000579712 0.000064186 17 6 -0.003115662 -0.001288816 0.001219378 18 1 -0.001190242 -0.001376383 -0.000449506 19 1 -0.000677135 -0.000059912 -0.002826620 20 6 -0.014547985 -0.004335741 -0.007449315 21 6 0.012873533 0.005182354 0.002590507 22 1 0.000024467 -0.002565509 -0.002281422 23 1 0.001606361 0.000073734 -0.002670101 ------------------------------------------------------------------- Cartesian Forces: Max 0.014547985 RMS 0.004580110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016153618 RMS 0.003108618 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.47D-02 DEPred=-2.03D-02 R= 7.27D-01 TightC=F SS= 1.41D+00 RLast= 4.60D-01 DXNew= 8.4853D-01 1.3798D+00 Trust test= 7.27D-01 RLast= 4.60D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00236 0.00485 0.00572 0.00609 Eigenvalues --- 0.00902 0.00916 0.01552 0.02235 0.02721 Eigenvalues --- 0.03253 0.04115 0.04544 0.04632 0.04740 Eigenvalues --- 0.04833 0.04912 0.05310 0.05645 0.05794 Eigenvalues --- 0.06045 0.06522 0.07607 0.08152 0.08404 Eigenvalues --- 0.08712 0.08848 0.09052 0.09489 0.10588 Eigenvalues --- 0.12410 0.15462 0.15992 0.16167 0.18510 Eigenvalues --- 0.22193 0.23196 0.24473 0.24959 0.25448 Eigenvalues --- 0.26271 0.26568 0.27609 0.28212 0.28543 Eigenvalues --- 0.28788 0.29975 0.36103 0.36823 0.37201 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.38215 0.39938 0.40989 Eigenvalues --- 0.48504 0.73735 0.82849 RFO step: Lambda=-4.09231789D-03 EMin= 2.33829181D-03 Quartic linear search produced a step of -0.12251. Iteration 1 RMS(Cart)= 0.01935992 RMS(Int)= 0.00059318 Iteration 2 RMS(Cart)= 0.00046641 RMS(Int)= 0.00038866 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00038866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64390 -0.00618 -0.00175 -0.00793 -0.00947 2.63442 R2 2.31334 -0.01102 0.00061 -0.01601 -0.01540 2.29794 R3 2.88589 -0.01145 0.00026 -0.03529 -0.03473 2.85116 R4 2.64508 -0.00665 -0.00199 -0.00837 -0.01053 2.63455 R5 2.31280 -0.01092 0.00064 -0.01584 -0.01520 2.29760 R6 2.88578 -0.01170 -0.00003 -0.03523 -0.03558 2.85020 R7 2.12046 -0.00231 -0.00107 -0.00578 -0.00685 2.11361 R8 2.95255 -0.01332 -0.00486 -0.03264 -0.03766 2.91489 R9 2.90939 -0.00428 -0.00141 -0.01081 -0.01187 2.89752 R10 2.11962 -0.00229 -0.00100 -0.00585 -0.00686 2.11276 R11 2.91282 -0.00379 -0.00183 -0.00710 -0.00937 2.90345 R12 2.12840 -0.00590 -0.00165 -0.01318 -0.01483 2.11357 R13 2.90005 0.00090 -0.00237 0.00926 0.00690 2.90695 R14 2.85347 -0.00848 -0.00318 -0.01821 -0.02116 2.83231 R15 2.12713 -0.00542 -0.00159 -0.01210 -0.01369 2.11344 R16 2.90986 -0.00215 -0.00181 -0.00258 -0.00436 2.90551 R17 2.83201 -0.00067 -0.00047 0.00330 0.00266 2.83467 R18 2.12932 -0.00507 0.00030 -0.01486 -0.01456 2.11477 R19 2.11904 -0.00129 -0.00024 -0.00472 -0.00495 2.11409 R20 2.89974 -0.01174 -0.00353 -0.01501 -0.01847 2.88126 R21 2.11511 -0.00058 0.00002 -0.00352 -0.00349 2.11162 R22 2.12128 -0.00226 -0.00040 -0.00671 -0.00711 2.11417 R23 2.56425 -0.01615 -0.01836 0.00519 -0.01308 2.55117 R24 2.07290 -0.00252 -0.00383 0.00089 -0.00294 2.06996 R25 2.06792 -0.00103 -0.00394 0.00472 0.00079 2.06870 A1 2.02674 -0.00161 0.00450 -0.00608 -0.00356 2.02318 A2 1.94113 0.00091 0.00186 -0.00123 -0.00056 1.94057 A3 2.31295 0.00078 -0.00609 0.01398 0.00589 2.31884 A4 1.91933 -0.00344 -0.00241 -0.00629 -0.00856 1.91077 A5 2.02938 -0.00200 0.00467 -0.01017 -0.00545 2.02393 A6 1.93929 0.00144 0.00129 0.00009 0.00086 1.94014 A7 2.31411 0.00058 -0.00591 0.01085 0.00500 2.31910 A8 1.88521 -0.00020 -0.00040 0.00515 0.00467 1.88988 A9 1.81061 0.00079 -0.00088 0.00624 0.00540 1.81601 A10 1.96635 -0.00041 0.00042 0.00788 0.00829 1.97464 A11 1.97622 -0.00125 0.00473 -0.02964 -0.02492 1.95130 A12 1.91220 0.00104 0.00058 0.00497 0.00528 1.91748 A13 1.91246 -0.00004 -0.00438 0.00503 0.00074 1.91320 A14 1.81339 0.00034 0.00022 0.00350 0.00383 1.81721 A15 1.90351 -0.00044 0.00119 -0.00088 0.00036 1.90387 A16 1.95066 0.00110 -0.00274 0.01701 0.01423 1.96489 A17 1.95771 0.00011 0.00206 -0.01435 -0.01235 1.94536 A18 1.91950 -0.00115 -0.00276 -0.00149 -0.00439 1.91511 A19 1.91746 0.00008 0.00184 -0.00322 -0.00142 1.91605 A20 1.93344 -0.00070 -0.00306 -0.00249 -0.00588 1.92756 A21 1.86832 0.00067 0.01150 -0.01757 -0.00629 1.86204 A22 1.88323 0.00049 -0.00313 0.01266 0.00993 1.89316 A23 1.91654 0.00038 -0.00585 0.02373 0.01802 1.93457 A24 1.99069 -0.00153 0.00072 -0.02736 -0.02679 1.96391 A25 1.86651 0.00087 0.00069 0.01151 0.01239 1.87890 A26 1.92461 -0.00056 -0.00286 0.00072 -0.00222 1.92239 A27 1.83921 0.00315 0.01093 0.00089 0.01178 1.85099 A28 1.90104 -0.00161 -0.00243 0.00256 0.00039 1.90143 A29 1.95224 -0.00202 -0.00626 0.00024 -0.00602 1.94623 A30 1.96740 0.00079 0.00057 -0.00840 -0.00777 1.95964 A31 1.87394 0.00040 0.00073 0.00475 0.00528 1.87922 A32 1.90322 0.00139 -0.00034 0.01180 0.01141 1.91463 A33 1.89033 0.00054 0.00299 0.00740 0.01038 1.90071 A34 1.92680 -0.00007 0.00047 -0.00328 -0.00282 1.92398 A35 1.87076 0.00042 0.00068 0.00817 0.00863 1.87938 A36 1.94321 -0.00152 -0.00428 -0.01467 -0.01900 1.92421 A37 1.92788 -0.00069 0.00055 -0.00830 -0.00762 1.92026 A38 1.92633 -0.00257 -0.00804 -0.00309 -0.01111 1.91522 A39 1.89902 0.00145 0.00108 0.01198 0.01281 1.91183 A40 1.88637 0.00231 0.00124 0.01534 0.01665 1.90302 A41 1.93715 0.00001 0.00628 -0.01966 -0.01335 1.92380 A42 1.92901 -0.00054 -0.00144 -0.00428 -0.00557 1.92344 A43 1.88461 -0.00053 0.00083 0.00095 0.00157 1.88618 A44 1.99973 0.00044 0.00180 -0.00723 -0.00511 1.99462 A45 2.10990 -0.00200 0.00415 -0.01610 -0.01222 2.09769 A46 2.17341 0.00156 -0.00595 0.02368 0.01744 2.19085 A47 1.99767 -0.00020 -0.00408 -0.00406 -0.00845 1.98922 A48 2.11676 -0.00275 0.00684 -0.02192 -0.01647 2.10029 A49 2.16817 0.00297 -0.00273 0.02870 0.02441 2.19259 D1 -3.12147 -0.00024 -0.00447 -0.03913 -0.04289 3.11882 D2 -0.04448 0.00080 0.00199 0.05226 0.05395 0.00948 D3 -2.06095 0.00052 -0.00709 -0.01369 -0.02079 -2.08173 D4 0.04095 -0.00061 -0.00229 -0.04220 -0.04452 -0.00358 D5 2.10772 -0.00039 -0.00781 -0.02843 -0.03606 2.07166 D6 1.00193 0.00167 0.00088 0.09651 0.09750 1.09943 D7 3.10382 0.00054 0.00569 0.06800 0.07377 -3.10560 D8 -1.11259 0.00076 0.00016 0.08176 0.08223 -1.03036 D9 -3.13956 -0.00006 0.00311 -0.01432 -0.01134 3.13228 D10 0.02879 -0.00056 -0.00078 -0.03991 -0.04046 -0.01167 D11 -0.00233 0.00008 -0.00070 0.01196 0.01134 0.00901 D12 2.08836 0.00017 0.00242 -0.00326 -0.00079 2.08756 D13 -2.07127 0.00069 0.00374 0.00318 0.00706 -2.06421 D14 -3.11132 -0.00048 -0.00539 -0.01872 -0.02415 -3.13547 D15 -1.02063 -0.00038 -0.00227 -0.03394 -0.03628 -1.05692 D16 1.10292 0.00014 -0.00095 -0.02750 -0.02843 1.07449 D17 -0.02203 0.00030 0.00172 0.01712 0.01892 -0.00312 D18 -2.07550 0.00057 -0.00088 0.02317 0.02233 -2.05318 D19 2.06821 0.00121 -0.00266 0.03829 0.03559 2.10381 D20 2.01710 -0.00008 0.00305 0.01247 0.01553 2.03263 D21 -0.03637 0.00019 0.00046 0.01853 0.01894 -0.01743 D22 -2.17584 0.00084 -0.00132 0.03365 0.03221 -2.14363 D23 -2.12565 0.00037 0.00377 0.00194 0.00578 -2.11987 D24 2.10407 0.00064 0.00117 0.00799 0.00919 2.11325 D25 -0.03540 0.00128 -0.00061 0.02311 0.02245 -0.01295 D26 1.15522 -0.00169 0.00888 -0.05562 -0.04693 1.10829 D27 -3.03879 -0.00122 0.00692 -0.03904 -0.03230 -3.07108 D28 -1.03525 0.00036 0.01199 -0.02828 -0.01622 -1.05147 D29 -0.94383 -0.00188 0.00871 -0.07074 -0.06214 -1.00597 D30 1.14534 -0.00141 0.00675 -0.05415 -0.04750 1.09784 D31 -3.13430 0.00017 0.01181 -0.04339 -0.03143 3.11745 D32 -3.12187 -0.00099 0.00537 -0.04017 -0.03487 3.12645 D33 -1.03269 -0.00052 0.00341 -0.02358 -0.02023 -1.05293 D34 0.97085 0.00106 0.00847 -0.01282 -0.00416 0.96669 D35 -1.08460 0.00057 -0.00217 0.00671 0.00439 -1.08022 D36 3.08890 0.00141 0.00051 0.00550 0.00578 3.09469 D37 1.08292 0.00010 -0.00486 -0.00161 -0.00656 1.07636 D38 -3.08925 0.00021 0.00070 -0.00664 -0.00600 -3.09525 D39 1.08426 0.00105 0.00339 -0.00784 -0.00461 1.07965 D40 -0.92173 -0.00026 -0.00198 -0.01496 -0.01694 -0.93867 D41 1.03089 0.00080 -0.00125 0.01469 0.01341 1.04430 D42 -1.07879 0.00164 0.00143 0.01348 0.01481 -1.06398 D43 -3.08478 0.00033 -0.00394 0.00636 0.00247 -3.08231 D44 -1.08813 0.00145 0.00108 0.02495 0.02615 -1.06198 D45 -3.11842 -0.00010 -0.00122 0.00482 0.00360 -3.11482 D46 1.05198 0.00044 -0.00415 0.01233 0.00813 1.06012 D47 1.01186 0.00122 0.00063 0.02489 0.02547 1.03733 D48 -1.01843 -0.00033 -0.00167 0.00476 0.00292 -1.01550 D49 -3.13121 0.00021 -0.00460 0.01227 0.00746 -3.12375 D50 -3.10287 0.00014 -0.00156 0.01328 0.01174 -3.09114 D51 1.15003 -0.00141 -0.00386 -0.00685 -0.01081 1.13921 D52 -0.96275 -0.00087 -0.00679 0.00066 -0.00628 -0.96904 D53 -1.00504 -0.00104 -0.01305 0.00345 -0.00960 -1.01465 D54 2.10125 -0.00046 -0.01170 0.08588 0.07313 2.17438 D55 3.12202 0.00055 -0.00734 0.01588 0.00869 3.13071 D56 -0.05487 0.00112 -0.00599 0.09831 0.09142 0.03655 D57 0.99970 0.00041 -0.00090 -0.00502 -0.00570 0.99400 D58 -2.17719 0.00099 0.00045 0.07741 0.07703 -2.10016 D59 -1.07843 -0.00017 -0.00350 0.00235 -0.00109 -1.07952 D60 1.05109 -0.00083 -0.00017 -0.01621 -0.01641 1.03467 D61 3.09337 0.00059 0.00213 -0.00019 0.00209 3.09546 D62 3.11325 -0.00035 -0.00305 0.00079 -0.00238 3.11088 D63 -1.04042 -0.00101 0.00028 -0.01777 -0.01770 -1.05812 D64 1.00187 0.00041 0.00258 -0.00175 0.00080 1.00266 D65 0.94621 -0.00031 -0.00031 0.00789 0.00762 0.95383 D66 3.07572 -0.00097 0.00302 -0.01067 -0.00770 3.06802 D67 -1.16518 0.00045 0.00531 0.00535 0.01079 -1.15439 D68 0.98590 0.00122 0.00111 -0.00397 -0.00277 0.98313 D69 -2.17283 0.00146 0.00508 0.01766 0.02223 -2.15060 D70 3.12791 -0.00011 -0.00383 -0.00688 -0.01054 3.11738 D71 -0.03081 0.00013 0.00014 0.01474 0.01446 -0.01635 D72 -0.99747 -0.00187 -0.01084 -0.00870 -0.01947 -1.01695 D73 2.12698 -0.00163 -0.00687 0.01293 0.00552 2.13251 D74 0.01514 -0.00071 0.00420 -0.00770 -0.00336 0.01178 D75 -2.09173 -0.00084 0.00432 -0.00773 -0.00345 -2.09518 D76 2.10090 0.00017 0.00003 0.00668 0.00670 2.10761 D77 2.13167 -0.00001 0.00128 -0.00485 -0.00349 2.12818 D78 0.02480 -0.00013 0.00140 -0.00489 -0.00358 0.02122 D79 -2.06575 0.00087 -0.00288 0.00952 0.00657 -2.05918 D80 -2.07513 -0.00091 -0.00023 -0.00948 -0.00958 -2.08472 D81 2.10118 -0.00103 -0.00011 -0.00951 -0.00968 2.09151 D82 0.01063 -0.00002 -0.00439 0.00489 0.00047 0.01111 D83 0.00276 -0.00014 0.00671 0.00619 0.01295 0.01571 D84 -3.10235 -0.00060 0.00516 -0.07782 -0.07390 3.10694 D85 -3.12098 -0.00035 0.00267 -0.01588 -0.01325 -3.13423 D86 0.05709 -0.00081 0.00113 -0.09989 -0.10010 -0.04300 Item Value Threshold Converged? Maximum Force 0.016154 0.000450 NO RMS Force 0.003109 0.000300 NO Maximum Displacement 0.093102 0.001800 NO RMS Displacement 0.019495 0.001200 NO Predicted change in Energy=-2.609156D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801608 2.403556 -0.067705 2 8 0 -0.112972 3.413001 0.603304 3 6 0 1.097353 2.912081 1.080614 4 8 0 1.801077 3.701989 1.679848 5 8 0 -1.891120 2.708864 -0.513178 6 6 0 -0.027301 1.108787 -0.047400 7 1 0 0.194403 0.815951 -1.103848 8 6 0 1.257683 1.453133 0.733321 9 1 0 2.168748 1.326655 0.097751 10 6 0 -0.772259 -0.027691 0.662866 11 1 0 -1.715392 -0.278072 0.116290 12 6 0 1.363708 0.558614 1.978004 13 1 0 2.267986 0.835151 2.575158 14 6 0 0.182384 -1.233661 0.688036 15 1 0 0.435112 -1.536655 -0.359187 16 1 0 -0.336547 -2.096559 1.175550 17 6 0 1.451759 -0.885465 1.457549 18 1 0 2.345844 -0.990271 0.795542 19 1 0 1.579727 -1.579132 2.325935 20 6 0 0.097908 0.679445 2.773789 21 6 0 -1.023057 0.383160 2.082262 22 1 0 -2.040100 0.380340 2.487238 23 1 0 0.134499 0.993309 3.822598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394077 0.000000 3 C 2.276683 1.394143 0.000000 4 O 3.393204 2.214959 1.215838 0.000000 5 O 1.216017 2.214532 3.392999 4.407718 0.000000 6 C 1.508771 2.395862 2.406061 3.612623 2.500203 7 H 2.141522 3.123062 3.159265 4.319673 2.877744 8 C 2.405333 2.395138 1.508260 2.499709 3.611867 9 H 3.163874 3.132837 2.151158 2.877572 4.332004 10 C 2.538810 3.503793 3.508877 4.644009 3.181770 11 H 2.839011 4.053264 4.361024 5.536348 3.057597 12 C 3.503902 3.495412 2.532796 3.187631 4.628549 13 H 4.343619 4.025230 2.813837 3.039464 5.508791 14 C 3.843011 4.656811 4.263621 5.288147 4.613658 15 H 4.140012 5.072069 4.722588 5.785060 4.843501 16 H 4.691801 5.543708 5.210715 6.200557 5.325466 17 C 4.268691 4.653485 3.832628 4.606101 5.289405 18 H 4.708472 5.046934 4.107109 4.805838 5.774791 19 H 5.221310 5.545636 4.685563 5.325097 6.204374 20 C 3.443222 3.496828 2.974961 3.637755 4.344989 21 C 2.958614 3.492207 3.448896 4.376334 3.591482 22 H 3.486403 4.057101 4.269885 5.141972 3.800884 23 H 4.242588 4.034849 3.482420 3.834815 5.083819 6 7 8 9 10 6 C 0.000000 7 H 1.118476 0.000000 8 C 1.542493 2.216248 0.000000 9 H 2.211598 2.367002 1.118026 0.000000 10 C 1.533304 2.183448 2.513656 3.286811 0.000000 11 H 2.190850 2.516533 3.495279 4.202622 1.118453 12 C 2.517908 3.306253 1.536438 2.184794 2.575984 13 H 3.495859 4.223175 2.189744 2.527641 3.693839 14 C 2.464122 2.722482 2.894336 3.293827 1.538292 15 H 2.703591 2.479359 3.287709 3.378288 2.186163 16 H 3.444631 3.736346 3.916306 4.376819 2.175524 17 C 2.903366 3.322126 2.455852 2.693807 2.512679 18 H 3.278478 3.390992 2.675479 2.426195 3.265996 19 H 3.929398 4.406695 3.440169 3.708820 3.271790 20 C 2.856418 3.881239 2.471272 3.445060 2.390236 21 C 2.460392 3.438141 2.857667 3.875059 1.498794 22 H 3.317588 4.251901 3.886192 4.931487 2.258815 23 H 3.875100 4.930002 3.319129 4.257202 3.442173 11 12 13 14 15 11 H 0.000000 12 C 3.694168 0.000000 13 H 4.811715 1.118385 0.000000 14 C 2.200363 2.504355 3.491554 0.000000 15 H 2.536686 3.273363 4.194672 1.119086 0.000000 16 H 2.515977 3.253420 4.163823 1.118727 1.806756 17 C 3.492671 1.537527 2.208120 1.524699 2.181319 18 H 4.178786 2.182167 2.550541 2.179761 2.298441 19 H 4.175296 2.176621 2.522811 2.180512 2.919217 20 C 3.356665 1.500042 2.184706 2.831516 3.852317 21 C 2.186687 2.395475 3.358305 2.451747 3.431125 22 H 2.482003 3.446304 4.332920 3.283529 4.231274 23 H 4.333039 2.258858 2.476467 3.845409 4.896776 16 17 18 19 20 16 H 0.000000 17 C 2.178144 0.000000 18 H 2.926346 1.117419 0.000000 19 H 2.294172 1.118769 1.809916 0.000000 20 C 3.232541 2.452416 3.428503 2.738163 0.000000 21 C 2.728081 2.850332 3.858945 3.268708 1.350022 22 H 3.279885 3.854297 4.896623 4.119308 2.177764 23 H 4.095855 3.295212 4.241191 3.308495 1.095376 21 22 23 21 C 0.000000 22 H 1.094710 0.000000 23 H 2.177381 2.624462 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 -1.448596 -1.138211 -0.206197 2 8 0 -2.188820 -0.002942 0.120426 3 6 0 -1.450765 1.138412 -0.189767 4 8 0 -1.993332 2.201912 0.040127 5 8 0 -1.975856 -2.205771 0.040801 6 6 0 -0.099659 -0.765964 -0.770282 7 1 0 -0.030122 -1.171745 -1.810231 8 6 0 -0.100522 0.776463 -0.756056 9 1 0 -0.013226 1.195102 -1.789063 10 6 0 1.070488 -1.287903 0.071951 11 1 0 1.074854 -2.406283 0.083939 12 6 0 1.059557 1.287747 0.111957 13 1 0 1.036739 2.404574 0.166370 14 6 0 2.356395 -0.742427 -0.572439 15 1 0 2.441575 -1.119858 -1.622508 16 1 0 3.238704 -1.125400 -0.001112 17 6 0 2.347388 0.782183 -0.558780 18 1 0 2.405691 1.178212 -1.602038 19 1 0 3.230482 1.168734 0.008994 20 6 0 0.971489 0.650444 1.467027 21 6 0 0.965895 -0.699408 1.446403 22 1 0 0.938403 -1.350473 2.326033 23 1 0 0.910944 1.273543 2.365877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3106123 0.8892261 0.6648111 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.9529554660 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)-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000183 -0.000252 0.000793 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159568248264 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 0.9966 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 -0.000820024 -0.004222333 0.006260180 2 8 -0.000001395 0.005486620 -0.002194983 3 6 -0.001617183 -0.003879219 0.000314739 4 8 0.005960958 0.006752293 0.004215330 5 8 -0.007521851 0.003205941 -0.005600885 6 6 -0.000365380 -0.000746712 -0.003771944 7 1 0.001218020 -0.001540267 -0.001511084 8 6 0.001852233 -0.000371627 0.001679577 9 1 0.001766361 -0.000370212 -0.000928935 10 6 -0.001116499 -0.002439435 -0.002311169 11 1 -0.000349743 0.000477397 0.000223478 12 6 0.002315487 -0.001140640 -0.000363801 13 1 -0.000033192 -0.000339963 0.000122208 14 6 -0.000710014 -0.000310859 -0.000121771 15 1 -0.000506013 0.000304128 -0.000271072 16 1 -0.000645615 -0.000341608 -0.000111065 17 6 -0.001252423 0.000877716 0.001604139 18 1 0.001326470 -0.000249428 -0.000029824 19 1 0.000542656 -0.000088816 0.000107794 20 6 -0.007555208 0.000426423 -0.002485402 21 6 0.006332287 -0.002023448 0.007690493 22 1 0.000554928 0.001206691 -0.001286591 23 1 0.000625142 -0.000672643 -0.001229414 ------------------------------------------------------------------- Cartesian Forces: Max 0.007690493 RMS 0.002797804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009914580 RMS 0.001608242 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -1.55D-03 DEPred=-2.61D-03 R= 5.94D-01 TightC=F SS= 1.41D+00 RLast= 3.24D-01 DXNew= 1.4270D+00 9.7056D-01 Trust test= 5.94D-01 RLast= 3.24D-01 DXMaxT set to 9.71D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00264 0.00486 0.00586 0.00712 Eigenvalues --- 0.00897 0.00953 0.01535 0.02226 0.02597 Eigenvalues --- 0.03211 0.04169 0.04535 0.04644 0.04753 Eigenvalues --- 0.04862 0.04948 0.05321 0.05620 0.05737 Eigenvalues --- 0.06077 0.06435 0.07558 0.08090 0.08334 Eigenvalues --- 0.08674 0.08879 0.09168 0.09547 0.10428 Eigenvalues --- 0.12393 0.14608 0.15977 0.16189 0.18399 Eigenvalues --- 0.22272 0.23070 0.24454 0.24991 0.25930 Eigenvalues --- 0.26214 0.26511 0.27650 0.28324 0.28497 Eigenvalues --- 0.28782 0.30652 0.35911 0.36708 0.37186 Eigenvalues --- 0.37225 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37275 0.39921 0.40403 0.40996 Eigenvalues --- 0.49787 0.73173 0.94557 RFO step: Lambda=-1.06833470D-03 EMin= 2.34627296D-03 Quartic linear search produced a step of -0.25905. Iteration 1 RMS(Cart)= 0.01906878 RMS(Int)= 0.00085911 Iteration 2 RMS(Cart)= 0.00065007 RMS(Int)= 0.00043688 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00043688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63442 0.00519 0.00245 0.00299 0.00561 2.64003 R2 2.29794 0.00960 0.00399 -0.00106 0.00293 2.30087 R3 2.85116 0.00470 0.00900 -0.01067 -0.00142 2.84975 R4 2.63455 0.00506 0.00273 0.00239 0.00497 2.63952 R5 2.29760 0.00991 0.00394 -0.00039 0.00355 2.30115 R6 2.85020 0.00462 0.00922 -0.01088 -0.00193 2.84827 R7 2.11361 0.00207 0.00177 0.00069 0.00247 2.11608 R8 2.91489 0.00448 0.00976 -0.01023 -0.00048 2.91441 R9 2.89752 0.00207 0.00307 0.00093 0.00389 2.90142 R10 2.11276 0.00201 0.00178 0.00055 0.00233 2.11509 R11 2.90345 0.00150 0.00243 -0.00266 -0.00012 2.90333 R12 2.11357 0.00008 0.00384 -0.00750 -0.00366 2.10991 R13 2.90695 -0.00058 -0.00179 0.00106 -0.00062 2.90633 R14 2.83231 0.00239 0.00548 -0.00509 0.00053 2.83284 R15 2.11344 -0.00005 0.00355 -0.00707 -0.00353 2.10991 R16 2.90551 -0.00023 0.00113 0.00076 0.00168 2.90718 R17 2.83467 0.00160 -0.00069 0.00298 0.00227 2.83694 R18 2.11477 0.00006 0.00377 -0.00738 -0.00361 2.11115 R19 2.11409 0.00051 0.00128 -0.00106 0.00022 2.11431 R20 2.88126 0.00164 0.00479 -0.00500 -0.00037 2.88089 R21 2.11162 0.00110 0.00090 0.00082 0.00172 2.11334 R22 2.11417 0.00020 0.00184 -0.00284 -0.00100 2.11317 R23 2.55117 -0.00561 0.00339 -0.01234 -0.00880 2.54237 R24 2.06996 -0.00135 0.00076 -0.00322 -0.00246 2.06750 R25 2.06870 -0.00099 -0.00020 -0.00046 -0.00066 2.06804 A1 2.02318 0.00020 0.00092 -0.00171 -0.00355 2.01963 A2 1.94057 -0.00081 0.00014 -0.00194 -0.00383 1.93674 A3 2.31884 0.00068 -0.00153 0.00736 0.00301 2.32185 A4 1.91077 0.00066 0.00222 -0.00215 0.00023 1.91100 A5 2.02393 0.00020 0.00141 -0.00399 -0.00354 2.02040 A6 1.94014 -0.00078 -0.00022 -0.00111 -0.00271 1.93744 A7 2.31910 0.00058 -0.00129 0.00529 0.00301 2.32212 A8 1.88988 0.00011 -0.00121 0.01020 0.00894 1.89882 A9 1.81601 0.00045 -0.00140 0.00335 0.00226 1.81827 A10 1.97464 0.00010 -0.00215 0.00523 0.00298 1.97762 A11 1.95130 0.00011 0.00646 -0.02211 -0.01576 1.93555 A12 1.91748 0.00000 -0.00137 0.00002 -0.00124 1.91624 A13 1.91320 -0.00074 -0.00019 0.00284 0.00248 1.91567 A14 1.81721 0.00050 -0.00099 0.00265 0.00145 1.81866 A15 1.90387 -0.00054 -0.00009 -0.00276 -0.00284 1.90103 A16 1.96489 0.00070 -0.00369 0.01841 0.01483 1.97972 A17 1.94536 0.00025 0.00320 -0.00840 -0.00517 1.94019 A18 1.91511 -0.00094 0.00114 -0.00512 -0.00392 1.91119 A19 1.91605 0.00005 0.00037 -0.00446 -0.00415 1.91190 A20 1.92756 -0.00054 0.00152 -0.00359 -0.00197 1.92559 A21 1.86204 0.00116 0.00163 -0.00438 -0.00269 1.85935 A22 1.89316 -0.00013 -0.00257 0.01281 0.01023 1.90339 A23 1.93457 0.00000 -0.00467 0.01714 0.01230 1.94687 A24 1.96391 0.00077 0.00694 -0.01671 -0.00972 1.95419 A25 1.87890 -0.00125 -0.00321 -0.00469 -0.00787 1.87103 A26 1.92239 -0.00053 0.00058 0.00152 0.00207 1.92446 A27 1.85099 0.00131 -0.00305 0.00845 0.00551 1.85650 A28 1.90143 -0.00005 -0.00010 -0.00537 -0.00567 1.89576 A29 1.94623 -0.00015 0.00156 -0.00309 -0.00159 1.94464 A30 1.95964 0.00059 0.00201 -0.00377 -0.00167 1.95797 A31 1.87922 -0.00115 -0.00137 0.00287 0.00160 1.88082 A32 1.91463 -0.00033 -0.00295 0.00533 0.00234 1.91696 A33 1.90071 -0.00022 -0.00269 0.00205 -0.00065 1.90006 A34 1.92398 -0.00016 0.00073 -0.00549 -0.00463 1.91935 A35 1.87938 -0.00006 -0.00223 0.00355 0.00139 1.88077 A36 1.92421 0.00063 0.00492 -0.00449 0.00046 1.92467 A37 1.92026 0.00013 0.00197 -0.00063 0.00123 1.92149 A38 1.91522 0.00006 0.00288 0.00081 0.00347 1.91869 A39 1.91183 -0.00028 -0.00332 0.00185 -0.00135 1.91048 A40 1.90302 0.00000 -0.00431 0.00871 0.00445 1.90747 A41 1.92380 0.00057 0.00346 -0.00612 -0.00261 1.92119 A42 1.92344 -0.00006 0.00144 -0.00077 0.00069 1.92413 A43 1.88618 -0.00031 -0.00041 -0.00437 -0.00474 1.88143 A44 1.99462 0.00104 0.00132 -0.00235 -0.00104 1.99358 A45 2.09769 -0.00119 0.00316 -0.01179 -0.00866 2.08902 A46 2.19085 0.00015 -0.00452 0.01424 0.00967 2.20052 A47 1.98922 0.00092 0.00219 0.00106 0.00264 1.99185 A48 2.10029 -0.00106 0.00427 -0.01506 -0.01160 2.08869 A49 2.19259 0.00017 -0.00632 0.01673 0.00952 2.20210 D1 3.11882 0.00028 0.01111 0.03408 0.04459 -3.11978 D2 0.00948 -0.00156 -0.01398 -0.06677 -0.08052 -0.07104 D3 -2.08173 0.00084 0.00539 0.05728 0.06259 -2.01914 D4 -0.00358 0.00126 0.01153 0.03830 0.04977 0.04620 D5 2.07166 0.00070 0.00934 0.04656 0.05576 2.12743 D6 1.09943 -0.00140 -0.02526 -0.06619 -0.09152 1.00791 D7 -3.10560 -0.00098 -0.01911 -0.08516 -0.10433 3.07326 D8 -1.03036 -0.00154 -0.02130 -0.07691 -0.09834 -1.12870 D9 3.13228 0.00061 0.00294 -0.00191 0.00128 3.13356 D10 -0.01167 0.00121 0.01048 0.06825 0.07856 0.06689 D11 0.00901 -0.00040 -0.00294 -0.04203 -0.04489 -0.03588 D12 2.08756 -0.00010 0.00021 -0.05170 -0.05148 2.03608 D13 -2.06421 0.00006 -0.00183 -0.04700 -0.04882 -2.11303 D14 -3.13547 0.00034 0.00626 0.04404 0.05038 -3.08509 D15 -1.05692 0.00064 0.00940 0.03437 0.04379 -1.01312 D16 1.07449 0.00079 0.00736 0.03906 0.04645 1.12095 D17 -0.00312 -0.00049 -0.00490 0.00213 -0.00283 -0.00595 D18 -2.05318 -0.00027 -0.00578 0.00797 0.00220 -2.05098 D19 2.10381 0.00014 -0.00922 0.02270 0.01347 2.11728 D20 2.03263 -0.00005 -0.00402 0.00546 0.00142 2.03405 D21 -0.01743 0.00017 -0.00491 0.01129 0.00645 -0.01098 D22 -2.14363 0.00058 -0.00834 0.02603 0.01771 -2.12591 D23 -2.11987 -0.00049 -0.00150 -0.00739 -0.00891 -2.12879 D24 2.11325 -0.00026 -0.00238 -0.00155 -0.00388 2.10937 D25 -0.01295 0.00015 -0.00582 0.01319 0.00739 -0.00556 D26 1.10829 -0.00054 0.01216 -0.03948 -0.02734 1.08095 D27 -3.07108 -0.00014 0.00837 -0.02347 -0.01523 -3.08631 D28 -1.05147 -0.00107 0.00420 -0.02486 -0.02075 -1.07222 D29 -1.00597 -0.00075 0.01610 -0.05615 -0.03998 -1.04596 D30 1.09784 -0.00035 0.01231 -0.04013 -0.02787 1.06997 D31 3.11745 -0.00128 0.00814 -0.04153 -0.03340 3.08405 D32 3.12645 -0.00040 0.00903 -0.03035 -0.02111 3.10534 D33 -1.05293 0.00000 0.00524 -0.01433 -0.00900 -1.06192 D34 0.96669 -0.00093 0.00108 -0.01573 -0.01453 0.95216 D35 -1.08022 0.00036 -0.00114 0.00350 0.00239 -1.07783 D36 3.09469 0.00005 -0.00150 0.00131 -0.00018 3.09451 D37 1.07636 0.00072 0.00170 -0.00381 -0.00213 1.07424 D38 -3.09525 -0.00008 0.00155 -0.00750 -0.00579 -3.10104 D39 1.07965 -0.00040 0.00119 -0.00969 -0.00836 1.07129 D40 -0.93867 0.00028 0.00439 -0.01481 -0.01030 -0.94898 D41 1.04430 0.00019 -0.00347 0.00931 0.00590 1.05019 D42 -1.06398 -0.00013 -0.00384 0.00713 0.00333 -1.06065 D43 -3.08231 0.00055 -0.00064 0.00201 0.00138 -3.08093 D44 -1.06198 -0.00017 -0.00677 0.01455 0.00776 -1.05422 D45 -3.11482 0.00022 -0.00093 0.00601 0.00512 -3.10970 D46 1.06012 0.00030 -0.00211 0.00888 0.00686 1.06698 D47 1.03733 -0.00010 -0.00660 0.01727 0.01074 1.04807 D48 -1.01550 0.00029 -0.00076 0.00873 0.00809 -1.00741 D49 -3.12375 0.00036 -0.00193 0.01160 0.00983 -3.11392 D50 -3.09114 0.00002 -0.00304 0.00421 0.00112 -3.09001 D51 1.13921 0.00041 0.00280 -0.00432 -0.00152 1.13769 D52 -0.96904 0.00049 0.00163 -0.00145 0.00022 -0.96881 D53 -1.01465 0.00002 0.00249 0.03247 0.03489 -0.97976 D54 2.17438 -0.00074 -0.01894 -0.02734 -0.04558 2.12880 D55 3.13071 0.00028 -0.00225 0.03903 0.03665 -3.11582 D56 0.03655 -0.00048 -0.02368 -0.02078 -0.04381 -0.00726 D57 0.99400 0.00065 0.00148 0.03142 0.03280 1.02680 D58 -2.10016 -0.00010 -0.01995 -0.02838 -0.04766 -2.14782 D59 -1.07952 -0.00033 0.00028 0.00560 0.00595 -1.07357 D60 1.03467 0.00023 0.00425 -0.00028 0.00405 1.03873 D61 3.09546 -0.00030 -0.00054 0.00062 0.00014 3.09560 D62 3.11088 -0.00043 0.00062 0.00025 0.00090 3.11178 D63 -1.05812 0.00014 0.00459 -0.00563 -0.00099 -1.05911 D64 1.00266 -0.00039 -0.00021 -0.00473 -0.00491 0.99775 D65 0.95383 -0.00028 -0.00197 0.00500 0.00292 0.95675 D66 3.06802 0.00028 0.00200 -0.00088 0.00103 3.06904 D67 -1.15439 -0.00024 -0.00280 0.00002 -0.00289 -1.15727 D68 0.98313 0.00098 0.00072 0.03160 0.03230 1.01543 D69 -2.15060 0.00052 -0.00576 0.01828 0.01289 -2.13771 D70 3.11738 0.00067 0.00273 0.02725 0.02987 -3.13594 D71 -0.01635 0.00022 -0.00375 0.01393 0.01045 -0.00590 D72 -1.01695 0.00006 0.00504 0.02291 0.02790 -0.98905 D73 2.13251 -0.00039 -0.00143 0.00959 0.00848 2.14099 D74 0.01178 -0.00012 0.00087 -0.01048 -0.00960 0.00218 D75 -2.09518 -0.00018 0.00089 -0.00940 -0.00849 -2.10367 D76 2.10761 -0.00012 -0.00174 0.00032 -0.00143 2.10617 D77 2.12818 -0.00023 0.00090 -0.01035 -0.00941 2.11877 D78 0.02122 -0.00028 0.00093 -0.00927 -0.00830 0.01292 D79 -2.05918 -0.00022 -0.00170 0.00045 -0.00124 -2.06042 D80 -2.08472 0.00017 0.00248 -0.00914 -0.00665 -2.09137 D81 2.09151 0.00011 0.00251 -0.00806 -0.00554 2.08597 D82 0.01111 0.00017 -0.00012 0.00166 0.00152 0.01263 D83 0.01571 -0.00040 -0.00336 -0.03730 -0.04067 -0.02495 D84 3.10694 0.00036 0.01914 0.02516 0.04525 -3.13099 D85 -3.13423 0.00007 0.00343 -0.02329 -0.01990 3.12906 D86 -0.04300 0.00084 0.02593 0.03917 0.06602 0.02301 Item Value Threshold Converged? Maximum Force 0.009915 0.000450 NO RMS Force 0.001608 0.000300 NO Maximum Displacement 0.122685 0.001800 NO RMS Displacement 0.018962 0.001200 NO Predicted change in Energy=-8.159779D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.816525 2.401378 -0.053567 2 8 0 -0.099724 3.430828 0.561377 3 6 0 1.086912 2.919940 1.092286 4 8 0 1.807751 3.727263 1.650364 5 8 0 -1.865586 2.728193 -0.578101 6 6 0 -0.035874 1.111358 -0.029867 7 1 0 0.204303 0.815625 -1.082846 8 6 0 1.248004 1.460990 0.749823 9 1 0 2.156771 1.336963 0.108341 10 6 0 -0.776092 -0.033825 0.675805 11 1 0 -1.726797 -0.269573 0.139903 12 6 0 1.362091 0.552821 1.983787 13 1 0 2.265881 0.823479 2.580879 14 6 0 0.182340 -1.236615 0.681454 15 1 0 0.435600 -1.524417 -0.367883 16 1 0 -0.332698 -2.107359 1.159321 17 6 0 1.449550 -0.888991 1.454401 18 1 0 2.343782 -0.988469 0.790236 19 1 0 1.582909 -1.590914 2.314624 20 6 0 0.097612 0.670866 2.784342 21 6 0 -1.017829 0.347141 2.105370 22 1 0 -2.040630 0.372428 2.493787 23 1 0 0.146085 0.987416 3.830501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397043 0.000000 3 C 2.281439 1.396774 0.000000 4 O 3.398261 2.216354 1.217714 0.000000 5 O 1.217568 2.215936 3.397676 4.411077 0.000000 6 C 1.508022 2.394491 2.406418 3.614566 2.502511 7 H 2.148515 3.104060 3.152514 4.303384 2.863062 8 C 2.406667 2.394190 1.507238 2.502056 3.614364 9 H 3.162227 3.111476 2.149084 2.865865 4.311157 10 C 2.542406 3.531910 3.516955 4.666025 3.223045 11 H 2.828427 4.064231 4.358553 5.545198 3.085676 12 C 3.509180 3.527475 2.544356 3.222866 4.659765 13 H 4.351012 4.058663 2.828608 3.083456 5.538602 14 C 3.843563 4.677500 4.273638 5.312328 4.636829 15 H 4.132611 5.069966 4.723200 5.791050 4.839870 16 H 4.694028 5.575243 5.224321 6.234217 5.361991 17 C 4.270316 4.675317 3.843253 4.634276 5.310858 18 H 4.710690 5.055025 4.116627 4.823409 5.779680 19 H 5.225323 5.578801 4.699779 5.364215 6.238161 20 C 3.447325 3.549353 2.983304 3.681310 4.403722 21 C 2.986875 3.568748 3.474992 4.429013 3.686342 22 H 3.479092 4.105500 4.270309 5.174583 3.875147 23 H 4.244042 4.088748 3.481038 3.875680 5.149067 6 7 8 9 10 6 C 0.000000 7 H 1.119780 0.000000 8 C 1.542240 2.205558 0.000000 9 H 2.208549 2.345816 1.119258 0.000000 10 C 1.535363 2.185313 2.517323 3.286755 0.000000 11 H 2.189752 2.530201 3.495181 4.202862 1.116516 12 C 2.514175 3.288432 1.536377 2.182588 2.574257 13 H 3.492413 4.203933 2.189808 2.527650 3.690241 14 C 2.463041 2.706460 2.901273 3.293954 1.537962 15 H 2.698861 2.457737 3.289669 3.372939 2.186171 16 H 3.444186 3.722838 3.924210 4.377827 2.174840 17 C 2.900161 3.300604 2.461598 2.695721 2.508187 18 H 3.277896 3.367575 2.683693 2.430552 3.264667 19 H 3.926750 4.385748 3.445994 3.710723 3.267283 20 C 2.851601 3.871367 2.467177 3.441628 2.388698 21 C 2.471336 3.446420 2.865688 3.878912 1.499076 22 H 3.306644 4.245992 3.878336 4.923296 2.251479 23 H 3.866641 4.916694 3.305915 4.244940 3.441722 11 12 13 14 15 11 H 0.000000 12 C 3.690186 0.000000 13 H 4.805685 1.116517 0.000000 14 C 2.207544 2.507980 3.491840 0.000000 15 H 2.551164 3.271645 4.190197 1.117175 0.000000 16 H 2.521940 3.260156 4.166924 1.118846 1.806226 17 C 3.492959 1.538416 2.206333 1.524503 2.180042 18 H 4.184418 2.182626 2.548652 2.178357 2.295570 19 H 4.174865 2.180324 2.523219 2.180450 2.918319 20 C 3.347529 1.501243 2.183135 2.840387 3.856167 21 C 2.178539 2.391884 3.351979 2.444632 3.425225 22 H 2.459965 3.445454 4.330943 3.288642 4.233071 23 H 4.325300 2.253419 2.466164 3.855401 4.900974 16 17 18 19 20 16 H 0.000000 17 C 2.178968 0.000000 18 H 2.924326 1.118330 0.000000 19 H 2.295864 1.118241 1.807104 0.000000 20 C 3.247214 2.455531 3.431491 2.746341 0.000000 21 C 2.718269 2.835445 3.848878 3.250182 1.345366 22 H 3.293506 3.853941 4.896651 4.125147 2.178432 23 H 4.116075 3.296328 4.239953 3.318151 1.094076 21 22 23 21 C 0.000000 22 H 1.094362 0.000000 23 H 2.177320 2.635665 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 -1.444861 -1.143275 -0.157008 2 8 0 -2.209791 -0.005385 0.110982 3 6 0 -1.455058 1.138139 -0.160510 4 8 0 -2.018763 2.201121 0.026930 5 8 0 -2.004771 -2.209927 0.019692 6 6 0 -0.105495 -0.768183 -0.739705 7 1 0 -0.042816 -1.165206 -1.784861 8 6 0 -0.110621 0.774045 -0.736437 9 1 0 -0.039311 1.180593 -1.776808 10 6 0 1.082038 -1.285061 0.084880 11 1 0 1.073346 -2.400987 0.120118 12 6 0 1.071542 1.289137 0.098803 13 1 0 1.055722 2.404603 0.144576 14 6 0 2.353322 -0.751337 -0.596517 15 1 0 2.410715 -1.133842 -1.644598 16 1 0 3.247799 -1.134108 -0.044053 17 6 0 2.346625 0.773138 -0.590131 18 1 0 2.387203 1.161598 -1.638041 19 1 0 3.243281 1.161750 -0.046577 20 6 0 1.003065 0.664854 1.462368 21 6 0 1.026401 -0.680292 1.455424 22 1 0 0.977181 -1.331679 2.333433 23 1 0 0.951725 1.303818 2.348986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3113637 0.8779652 0.6580149 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2190488290 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)-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002602 -0.003822 -0.000175 Ang= 0.53 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) = -0.159560239817 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9966 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 0.005295656 0.002190930 -0.006692575 2 8 -0.002673136 0.000948397 0.003894184 3 6 0.002023965 0.001322923 -0.005892204 4 8 0.002194622 0.002980995 0.004525752 5 8 -0.006481159 0.000654056 0.000247187 6 6 -0.003348763 -0.003308278 0.001539840 7 1 -0.000748544 -0.000538965 -0.001447256 8 6 0.001372134 -0.002845766 0.004202291 9 1 0.001664155 0.000309249 -0.000569274 10 6 0.000711387 -0.003400033 -0.002060059 11 1 -0.000697828 -0.000620382 -0.001058563 12 6 0.001130282 -0.000711984 -0.000561516 13 1 0.000987837 -0.000034375 0.000574632 14 6 -0.001437635 -0.000099198 0.000601639 15 1 -0.000304961 -0.000097950 -0.001329639 16 1 -0.000467983 -0.000425616 -0.000173233 17 6 -0.000022631 0.001545501 0.000596910 18 1 0.001073495 0.000017824 0.000130794 19 1 0.000253960 0.000165429 0.000654422 20 6 -0.001784204 -0.002155882 0.000554126 21 6 0.000694426 0.005346030 0.002087877 22 1 0.000670925 -0.000972153 0.000424440 23 1 -0.000105998 -0.000270752 -0.000249775 ------------------------------------------------------------------- Cartesian Forces: Max 0.006692575 RMS 0.002254013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005653258 RMS 0.001122578 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 7 6 DE= 8.01D-06 DEPred=-8.16D-04 R=-9.81D-03 Trust test=-9.81D-03 RLast= 3.12D-01 DXMaxT set to 4.85D-01 ITU= -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50327. Iteration 1 RMS(Cart)= 0.00949439 RMS(Int)= 0.00022311 Iteration 2 RMS(Cart)= 0.00016483 RMS(Int)= 0.00012220 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64003 0.00275 -0.00282 0.00000 -0.00287 2.63716 R2 2.30087 0.00565 -0.00148 0.00000 -0.00148 2.29939 R3 2.84975 0.00358 0.00071 0.00000 0.00063 2.85038 R4 2.63952 0.00278 -0.00250 0.00000 -0.00245 2.63707 R5 2.30115 0.00535 -0.00178 0.00000 -0.00178 2.29936 R6 2.84827 0.00375 0.00097 0.00000 0.00106 2.84932 R7 2.11608 0.00134 -0.00124 0.00000 -0.00124 2.11484 R8 2.91441 0.00508 0.00024 0.00000 0.00025 2.91466 R9 2.90142 0.00062 -0.00196 0.00000 -0.00194 2.89947 R10 2.11509 0.00164 -0.00117 0.00000 -0.00117 2.11392 R11 2.90333 0.00057 0.00006 0.00000 0.00005 2.90338 R12 2.10991 0.00123 0.00184 0.00000 0.00184 2.11175 R13 2.90633 -0.00037 0.00031 0.00000 0.00029 2.90662 R14 2.83284 0.00289 -0.00027 0.00000 -0.00032 2.83252 R15 2.10991 0.00110 0.00178 0.00000 0.00178 2.11169 R16 2.90718 -0.00068 -0.00084 0.00000 -0.00080 2.90639 R17 2.83694 0.00102 -0.00114 0.00000 -0.00113 2.83581 R18 2.11115 0.00121 0.00182 0.00000 0.00182 2.11297 R19 2.11431 0.00047 -0.00011 0.00000 -0.00011 2.11420 R20 2.88089 0.00273 0.00019 0.00000 0.00023 2.88112 R21 2.11334 0.00078 -0.00087 0.00000 -0.00087 2.11247 R22 2.11317 0.00043 0.00050 0.00000 0.00050 2.11367 R23 2.54237 -0.00119 0.00443 0.00000 0.00438 2.54675 R24 2.06750 -0.00032 0.00124 0.00000 0.00124 2.06874 R25 2.06804 -0.00050 0.00033 0.00000 0.00033 2.06838 A1 2.01963 0.00025 0.00179 0.00000 0.00262 2.02225 A2 1.93674 -0.00030 0.00193 0.00000 0.00252 1.93926 A3 2.32185 0.00031 -0.00151 0.00000 -0.00068 2.32117 A4 1.91100 0.00114 -0.00012 0.00000 -0.00017 1.91083 A5 2.02040 0.00030 0.00178 0.00000 0.00202 2.02242 A6 1.93744 -0.00050 0.00136 0.00000 0.00174 1.93917 A7 2.32212 0.00035 -0.00152 0.00000 -0.00127 2.32084 A8 1.89882 -0.00036 -0.00450 0.00000 -0.00448 1.89434 A9 1.81827 -0.00019 -0.00114 0.00000 -0.00122 1.81705 A10 1.97762 0.00079 -0.00150 0.00000 -0.00146 1.97616 A11 1.93555 0.00076 0.00793 0.00000 0.00796 1.94350 A12 1.91624 -0.00042 0.00062 0.00000 0.00061 1.91685 A13 1.91567 -0.00054 -0.00125 0.00000 -0.00120 1.91447 A14 1.81866 -0.00004 -0.00073 0.00000 -0.00068 1.81798 A15 1.90103 -0.00026 0.00143 0.00000 0.00143 1.90246 A16 1.97972 0.00039 -0.00747 0.00000 -0.00749 1.97223 A17 1.94019 0.00038 0.00260 0.00000 0.00260 1.94278 A18 1.91119 -0.00032 0.00197 0.00000 0.00196 1.91315 A19 1.91190 -0.00014 0.00209 0.00000 0.00210 1.91400 A20 1.92559 -0.00023 0.00099 0.00000 0.00098 1.92657 A21 1.85935 0.00063 0.00135 0.00000 0.00134 1.86069 A22 1.90339 -0.00064 -0.00515 0.00000 -0.00515 1.89824 A23 1.94687 -0.00015 -0.00619 0.00000 -0.00616 1.94071 A24 1.95419 0.00070 0.00489 0.00000 0.00489 1.95908 A25 1.87103 -0.00032 0.00396 0.00000 0.00395 1.87497 A26 1.92446 0.00000 -0.00104 0.00000 -0.00104 1.92342 A27 1.85650 0.00020 -0.00277 0.00000 -0.00280 1.85370 A28 1.89576 0.00009 0.00286 0.00000 0.00290 1.89866 A29 1.94464 0.00001 0.00080 0.00000 0.00081 1.94545 A30 1.95797 0.00015 0.00084 0.00000 0.00082 1.95878 A31 1.88082 -0.00044 -0.00080 0.00000 -0.00081 1.88001 A32 1.91696 -0.00037 -0.00118 0.00000 -0.00117 1.91580 A33 1.90006 0.00004 0.00033 0.00000 0.00033 1.90039 A34 1.91935 -0.00032 0.00233 0.00000 0.00230 1.92166 A35 1.88077 -0.00015 -0.00070 0.00000 -0.00070 1.88007 A36 1.92467 0.00069 -0.00023 0.00000 -0.00023 1.92444 A37 1.92149 0.00010 -0.00062 0.00000 -0.00060 1.92089 A38 1.91869 0.00061 -0.00175 0.00000 -0.00170 1.91699 A39 1.91048 -0.00039 0.00068 0.00000 0.00066 1.91114 A40 1.90747 -0.00059 -0.00224 0.00000 -0.00225 1.90522 A41 1.92119 0.00042 0.00132 0.00000 0.00130 1.92249 A42 1.92413 -0.00004 -0.00035 0.00000 -0.00035 1.92378 A43 1.88143 -0.00002 0.00239 0.00000 0.00239 1.88383 A44 1.99358 0.00053 0.00052 0.00000 0.00051 1.99409 A45 2.08902 -0.00015 0.00436 0.00000 0.00439 2.09341 A46 2.20052 -0.00038 -0.00487 0.00000 -0.00484 2.19568 A47 1.99185 0.00054 -0.00133 0.00000 -0.00115 1.99071 A48 2.08869 0.00008 0.00584 0.00000 0.00614 2.09484 A49 2.20210 -0.00058 -0.00479 0.00000 -0.00449 2.19762 D1 -3.11978 -0.00086 -0.02244 0.00000 -0.02231 3.14109 D2 -0.07104 0.00154 0.04052 0.00000 0.04049 -0.03055 D3 -2.01914 -0.00166 -0.03150 0.00000 -0.03148 -2.05063 D4 0.04620 -0.00104 -0.02505 0.00000 -0.02503 0.02117 D5 2.12743 -0.00139 -0.02806 0.00000 -0.02804 2.09939 D6 1.00791 0.00129 0.04606 0.00000 0.04608 1.05399 D7 3.07326 0.00190 0.05251 0.00000 0.05253 3.12579 D8 -1.12870 0.00155 0.04949 0.00000 0.04953 -1.07918 D9 3.13356 0.00034 -0.00064 0.00000 -0.00072 3.13284 D10 0.06689 -0.00145 -0.03954 0.00000 -0.03951 0.02738 D11 -0.03588 0.00080 0.02259 0.00000 0.02257 -0.01331 D12 2.03608 0.00110 0.02591 0.00000 0.02590 2.06199 D13 -2.11303 0.00100 0.02457 0.00000 0.02456 -2.08847 D14 -3.08509 -0.00139 -0.02536 0.00000 -0.02539 -3.11047 D15 -1.01312 -0.00109 -0.02204 0.00000 -0.02205 -1.03517 D16 1.12095 -0.00119 -0.02338 0.00000 -0.02339 1.09755 D17 -0.00595 0.00014 0.00142 0.00000 0.00144 -0.00451 D18 -2.05098 0.00028 -0.00111 0.00000 -0.00112 -2.05209 D19 2.11728 0.00042 -0.00678 0.00000 -0.00677 2.11050 D20 2.03405 -0.00003 -0.00071 0.00000 -0.00071 2.03334 D21 -0.01098 0.00011 -0.00324 0.00000 -0.00326 -0.01424 D22 -2.12591 0.00025 -0.00892 0.00000 -0.00891 -2.13483 D23 -2.12879 -0.00041 0.00449 0.00000 0.00449 -2.12429 D24 2.10937 -0.00027 0.00195 0.00000 0.00194 2.11131 D25 -0.00556 -0.00013 -0.00372 0.00000 -0.00372 -0.00928 D26 1.08095 0.00013 0.01376 0.00000 0.01378 1.09473 D27 -3.08631 0.00020 0.00766 0.00000 0.00771 -3.07860 D28 -1.07222 -0.00016 0.01045 0.00000 0.01047 -1.06175 D29 -1.04596 0.00036 0.02012 0.00000 0.02011 -1.02584 D30 1.06997 0.00043 0.01403 0.00000 0.01405 1.08401 D31 3.08405 0.00007 0.01681 0.00000 0.01681 3.10086 D32 3.10534 0.00003 0.01062 0.00000 0.01058 3.11592 D33 -1.06192 0.00010 0.00453 0.00000 0.00451 -1.05741 D34 0.95216 -0.00026 0.00731 0.00000 0.00727 0.95944 D35 -1.07783 -0.00015 -0.00120 0.00000 -0.00120 -1.07903 D36 3.09451 -0.00028 0.00009 0.00000 0.00010 3.09460 D37 1.07424 0.00009 0.00107 0.00000 0.00107 1.07531 D38 -3.10104 -0.00013 0.00291 0.00000 0.00288 -3.09816 D39 1.07129 -0.00026 0.00421 0.00000 0.00418 1.07547 D40 -0.94898 0.00010 0.00518 0.00000 0.00515 -0.94382 D41 1.05019 -0.00031 -0.00297 0.00000 -0.00298 1.04721 D42 -1.06065 -0.00044 -0.00167 0.00000 -0.00168 -1.06234 D43 -3.08093 -0.00007 -0.00070 0.00000 -0.00071 -3.08163 D44 -1.05422 -0.00029 -0.00391 0.00000 -0.00391 -1.05813 D45 -3.10970 0.00008 -0.00258 0.00000 -0.00258 -3.11228 D46 1.06698 0.00012 -0.00345 0.00000 -0.00347 1.06351 D47 1.04807 -0.00026 -0.00540 0.00000 -0.00541 1.04266 D48 -1.00741 0.00011 -0.00407 0.00000 -0.00409 -1.01150 D49 -3.11392 0.00016 -0.00495 0.00000 -0.00497 -3.11889 D50 -3.09001 0.00029 -0.00057 0.00000 -0.00055 -3.09057 D51 1.13769 0.00066 0.00076 0.00000 0.00077 1.13847 D52 -0.96881 0.00071 -0.00011 0.00000 -0.00011 -0.96892 D53 -0.97976 -0.00098 -0.01756 0.00000 -0.01754 -0.99730 D54 2.12880 0.00016 0.02294 0.00000 0.02283 2.15163 D55 -3.11582 -0.00071 -0.01845 0.00000 -0.01842 -3.13425 D56 -0.00726 0.00043 0.02205 0.00000 0.02195 0.01469 D57 1.02680 -0.00073 -0.01651 0.00000 -0.01650 1.01030 D58 -2.14782 0.00040 0.02399 0.00000 0.02387 -2.12395 D59 -1.07357 -0.00026 -0.00299 0.00000 -0.00300 -1.07657 D60 1.03873 0.00039 -0.00204 0.00000 -0.00205 1.03668 D61 3.09560 -0.00021 -0.00007 0.00000 -0.00008 3.09551 D62 3.11178 -0.00039 -0.00045 0.00000 -0.00046 3.11132 D63 -1.05911 0.00026 0.00050 0.00000 0.00050 -1.05861 D64 0.99775 -0.00034 0.00247 0.00000 0.00246 1.00022 D65 0.95675 -0.00027 -0.00147 0.00000 -0.00145 0.95530 D66 3.06904 0.00038 -0.00052 0.00000 -0.00049 3.06855 D67 -1.15727 -0.00022 0.00145 0.00000 0.00147 -1.15580 D68 1.01543 -0.00018 -0.01626 0.00000 -0.01626 0.99918 D69 -2.13771 -0.00007 -0.00649 0.00000 -0.00654 -2.14426 D70 -3.13594 -0.00003 -0.01503 0.00000 -0.01501 3.13223 D71 -0.00590 0.00008 -0.00526 0.00000 -0.00530 -0.01120 D72 -0.98905 -0.00024 -0.01404 0.00000 -0.01403 -1.00307 D73 2.14099 -0.00013 -0.00427 0.00000 -0.00432 2.13668 D74 0.00218 0.00021 0.00483 0.00000 0.00483 0.00701 D75 -2.10367 0.00004 0.00427 0.00000 0.00427 -2.09940 D76 2.10617 -0.00016 0.00072 0.00000 0.00073 2.10690 D77 2.11877 -0.00001 0.00474 0.00000 0.00473 2.12350 D78 0.01292 -0.00018 0.00418 0.00000 0.00417 0.01709 D79 -2.06042 -0.00039 0.00062 0.00000 0.00063 -2.05979 D80 -2.09137 0.00030 0.00335 0.00000 0.00335 -2.08802 D81 2.08597 0.00013 0.00279 0.00000 0.00278 2.08875 D82 0.01263 -0.00008 -0.00077 0.00000 -0.00076 0.01187 D83 -0.02495 0.00083 0.02047 0.00000 0.02048 -0.00448 D84 -3.13099 -0.00041 -0.02277 0.00000 -0.02292 3.12927 D85 3.12906 0.00071 0.01001 0.00000 0.01003 3.13908 D86 0.02301 -0.00053 -0.03322 0.00000 -0.03337 -0.01036 Item Value Threshold Converged? Maximum Force 0.005653 0.000450 NO RMS Force 0.001123 0.000300 NO Maximum Displacement 0.061207 0.001800 NO RMS Displacement 0.009519 0.001200 NO Predicted change in Energy=-3.741467D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808872 2.402403 -0.060694 2 8 0 -0.106500 3.422421 0.582520 3 6 0 1.092252 2.916001 1.086390 4 8 0 1.804554 3.714781 1.665274 5 8 0 -1.879006 2.718858 -0.545711 6 6 0 -0.031510 1.109980 -0.038709 7 1 0 0.199350 0.815648 -1.093465 8 6 0 1.252924 1.457000 0.741495 9 1 0 2.162855 1.331718 0.102996 10 6 0 -0.774153 -0.030818 0.669275 11 1 0 -1.721076 -0.273860 0.127930 12 6 0 1.362933 0.555722 1.980903 13 1 0 2.266966 0.829340 2.578035 14 6 0 0.182373 -1.235236 0.684765 15 1 0 0.435398 -1.530694 -0.363525 16 1 0 -0.334625 -2.102051 1.167496 17 6 0 1.450672 -0.887263 1.456003 18 1 0 2.344832 -0.989422 0.792921 19 1 0 1.581319 -1.585033 2.320356 20 6 0 0.097799 0.675171 2.779089 21 6 0 -1.020468 0.365200 2.093782 22 1 0 -2.040479 0.376343 2.490602 23 1 0 0.140297 0.990319 3.826614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.395524 0.000000 3 C 2.279004 1.395476 0.000000 4 O 3.395776 2.215842 1.216770 0.000000 5 O 1.216787 2.215780 3.395731 4.410093 0.000000 6 C 1.508354 2.395606 2.406325 3.613817 2.501755 7 H 2.144975 3.114118 3.156030 4.311878 2.870854 8 C 2.405888 2.395034 1.507797 2.501047 3.613609 9 H 3.162962 3.122652 2.150165 2.871948 4.322224 10 C 2.540595 3.518258 3.513004 4.655239 3.202750 11 H 2.833738 4.059063 4.359893 5.541005 3.071660 12 C 3.506434 3.511790 2.538569 3.205355 4.644685 13 H 4.347206 4.042214 2.821190 3.061492 5.524233 14 C 3.843266 4.667726 4.268717 5.300522 4.625820 15 H 4.136322 5.071686 4.723008 5.788404 4.842349 16 H 4.692916 5.560038 5.217604 6.217668 5.344282 17 C 4.269404 4.664883 3.837955 4.620372 5.300729 18 H 4.709457 5.051500 4.111862 4.814813 5.777896 19 H 5.223223 5.562679 4.692671 5.344810 6.221870 20 C 3.445250 3.523356 2.979175 3.659621 4.374781 21 C 2.972664 3.530701 3.461937 4.402733 3.639192 22 H 3.482942 4.081622 4.270325 5.158547 3.838313 23 H 4.243356 4.062041 3.481852 3.855365 5.116899 6 7 8 9 10 6 C 0.000000 7 H 1.119124 0.000000 8 C 1.542372 2.210979 0.000000 9 H 2.210087 2.356523 1.118638 0.000000 10 C 1.534334 2.184368 2.515524 3.286821 0.000000 11 H 2.190300 2.523265 3.495284 4.202787 1.117491 12 C 2.516049 3.297457 1.536403 2.183708 2.575176 13 H 3.494152 4.213685 2.189776 2.527655 3.692106 14 C 2.463574 2.714501 2.897832 3.293936 1.538117 15 H 2.701234 2.468573 3.288728 3.375670 2.186165 16 H 3.444409 3.729617 3.920284 4.377366 2.175182 17 C 2.901725 3.311420 2.458698 2.694756 2.510436 18 H 3.278124 3.379323 2.679531 2.428333 3.265314 19 H 3.928040 4.396281 3.443053 3.709758 3.269542 20 C 2.854079 3.876432 2.469284 3.443398 2.389568 21 C 2.465817 3.442297 2.861647 3.876975 1.498907 22 H 3.312340 4.249160 3.882486 4.927619 2.255348 23 H 3.870990 4.923533 3.312656 4.251191 3.442054 11 12 13 14 15 11 H 0.000000 12 C 3.692265 0.000000 13 H 4.808798 1.117457 0.000000 14 C 2.203957 2.506237 3.491772 0.000000 15 H 2.543922 3.272582 4.192514 1.118136 0.000000 16 H 2.518973 3.256852 4.165446 1.118787 1.806491 17 C 3.492853 1.537994 2.207265 1.524623 2.180704 18 H 4.181608 2.182406 2.549625 2.179071 2.297016 19 H 4.175130 2.178475 2.523035 2.180496 2.918785 20 C 3.352253 1.500644 2.183913 2.836018 3.854326 21 C 2.182618 2.393667 3.355168 2.448173 3.428165 22 H 2.471234 3.446038 4.332082 3.286229 4.232351 23 H 4.329332 2.256183 2.471353 3.850465 4.898965 16 17 18 19 20 16 H 0.000000 17 C 2.178584 0.000000 18 H 2.925361 1.117871 0.000000 19 H 2.295045 1.118507 1.808525 0.000000 20 C 3.239935 2.453981 3.429998 2.742223 0.000000 21 C 2.723181 2.842879 3.853893 3.259454 1.347683 22 H 3.286789 3.854248 4.896773 4.122305 2.178245 23 H 4.105997 3.295784 4.240594 3.313275 1.094730 21 22 23 21 C 0.000000 22 H 1.094537 0.000000 23 H 2.177351 2.630148 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 -1.446729 -1.140646 -0.181892 2 8 0 -2.199654 -0.004002 0.115817 3 6 0 -1.452887 1.138340 -0.175297 4 8 0 -2.005986 2.201826 0.033526 5 8 0 -1.990602 -2.208239 0.030282 6 6 0 -0.102509 -0.767079 -0.755174 7 1 0 -0.036323 -1.168524 -1.797719 8 6 0 -0.105481 0.775265 -0.746371 9 1 0 -0.026070 1.187932 -1.783073 10 6 0 1.076286 -1.286560 0.078350 11 1 0 1.073991 -2.403803 0.101796 12 6 0 1.065637 1.288451 0.105485 13 1 0 1.046340 2.404614 0.155654 14 6 0 2.355060 -0.746889 -0.584446 15 1 0 2.426437 -1.126810 -1.633634 16 1 0 3.243466 -1.129767 -0.022465 17 6 0 2.347190 0.777680 -0.574338 18 1 0 2.396711 1.169973 -1.619944 19 1 0 3.237088 1.165265 -0.018536 20 6 0 0.987268 0.657605 1.464832 21 6 0 0.996026 -0.689979 1.451074 22 1 0 0.957737 -1.341273 2.329915 23 1 0 0.931394 1.288597 2.357671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3108300 0.8835071 0.6613160 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.5711541783 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 Lowest energy guess from the checkpoint file: "H:\Transition structures experiment\TDAC(iii)-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001287 -0.001897 -0.000072 Ang= 0.26 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001315 0.001925 0.000102 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159944295943 A.U. after 9 cycles NFock= 8 Conv=0.34D-08 -V/T= 0.9966 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 0.002028985 -0.000939335 -0.000148613 2 8 -0.001288725 0.003044416 0.000749325 3 6 0.000151214 -0.001276433 -0.002713854 4 8 0.004047959 0.004829393 0.004289085 5 8 -0.006757159 0.001898141 -0.002646775 6 6 -0.001861163 -0.001932442 -0.001111138 7 1 0.000246029 -0.001039107 -0.001467605 8 6 0.001591730 -0.001551793 0.002951233 9 1 0.001712990 -0.000031535 -0.000748170 10 6 -0.000210753 -0.002894341 -0.002170508 11 1 -0.000514915 -0.000075455 -0.000409671 12 6 0.001721018 -0.000938521 -0.000469602 13 1 0.000472796 -0.000190047 0.000344275 14 6 -0.001056165 -0.000194936 0.000247078 15 1 -0.000406360 0.000102255 -0.000793420 16 1 -0.000555346 -0.000382868 -0.000140635 17 6 -0.000648852 0.001212779 0.001104631 18 1 0.001199701 -0.000116004 0.000050420 19 1 0.000398281 0.000039996 0.000377184 20 6 -0.004703429 -0.000889035 -0.000993925 21 6 0.003530535 0.001675418 0.004901177 22 1 0.000641746 0.000122767 -0.000452339 23 1 0.000259884 -0.000473312 -0.000748152 ------------------------------------------------------------------- Cartesian Forces: Max 0.006757159 RMS 0.001936788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007580620 RMS 0.001263501 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 8 ITU= 0 -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00263 0.00473 0.00603 0.00762 Eigenvalues --- 0.00898 0.01512 0.02121 0.02385 0.03005 Eigenvalues --- 0.03294 0.04215 0.04511 0.04634 0.04761 Eigenvalues --- 0.04873 0.04948 0.05330 0.05608 0.05736 Eigenvalues --- 0.06079 0.06418 0.07544 0.08080 0.08331 Eigenvalues --- 0.08707 0.08952 0.09158 0.09482 0.10406 Eigenvalues --- 0.12397 0.14078 0.16001 0.16235 0.18421 Eigenvalues --- 0.22387 0.23002 0.24460 0.24982 0.25841 Eigenvalues --- 0.26298 0.26521 0.27645 0.28244 0.28719 Eigenvalues --- 0.28784 0.31084 0.35908 0.36645 0.37176 Eigenvalues --- 0.37225 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37336 0.39918 0.40172 0.40990 Eigenvalues --- 0.49696 0.72291 0.87943 RFO step: Lambda=-5.81743610D-04 EMin= 2.35584857D-03 Quartic linear search produced a step of 0.00002. Iteration 1 RMS(Cart)= 0.01070965 RMS(Int)= 0.00010794 Iteration 2 RMS(Cart)= 0.00010615 RMS(Int)= 0.00003718 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63716 0.00389 0.00000 0.00810 0.00808 2.64524 R2 2.29939 0.00749 0.00000 0.00731 0.00731 2.30671 R3 2.85038 0.00407 0.00000 0.00727 0.00723 2.85760 R4 2.63707 0.00388 0.00000 0.00783 0.00786 2.64492 R5 2.29936 0.00758 0.00000 0.00772 0.00772 2.30708 R6 2.84932 0.00409 0.00000 0.00713 0.00717 2.85649 R7 2.11484 0.00171 0.00000 0.00479 0.00479 2.11962 R8 2.91466 0.00474 0.00000 0.01143 0.01144 2.92610 R9 2.89947 0.00133 0.00000 0.00497 0.00496 2.90443 R10 2.11392 0.00182 0.00000 0.00499 0.00499 2.11891 R11 2.90338 0.00103 0.00000 0.00287 0.00289 2.90628 R12 2.11175 0.00065 0.00000 -0.00010 -0.00010 2.11165 R13 2.90662 -0.00047 0.00000 -0.00151 -0.00152 2.90510 R14 2.83252 0.00263 0.00000 0.00695 0.00694 2.83947 R15 2.11169 0.00052 0.00000 -0.00026 -0.00026 2.11143 R16 2.90639 -0.00048 0.00000 -0.00028 -0.00029 2.90610 R17 2.83581 0.00130 0.00000 0.00245 0.00245 2.83826 R18 2.11297 0.00062 0.00000 0.00014 0.00014 2.11311 R19 2.11420 0.00049 0.00000 0.00166 0.00166 2.11586 R20 2.88112 0.00216 0.00000 0.00418 0.00416 2.88528 R21 2.11247 0.00094 0.00000 0.00322 0.00322 2.11569 R22 2.11367 0.00031 0.00000 0.00072 0.00072 2.11439 R23 2.54675 -0.00343 0.00000 -0.01041 -0.01041 2.53634 R24 2.06874 -0.00084 0.00000 -0.00253 -0.00253 2.06621 R25 2.06838 -0.00076 0.00000 -0.00155 -0.00155 2.06683 A1 2.02225 0.00025 0.00000 -0.00098 -0.00101 2.02124 A2 1.93926 -0.00060 0.00000 -0.00181 -0.00185 1.93740 A3 2.32117 0.00036 0.00000 0.00324 0.00321 2.32438 A4 1.91083 0.00091 0.00000 0.00261 0.00268 1.91352 A5 2.02242 0.00027 0.00000 -0.00083 -0.00108 2.02133 A6 1.93917 -0.00066 0.00000 -0.00134 -0.00144 1.93774 A7 2.32084 0.00042 0.00000 0.00351 0.00326 2.32411 A8 1.89434 -0.00012 0.00000 0.00585 0.00585 1.90019 A9 1.81705 0.00014 0.00000 0.00067 0.00068 1.81773 A10 1.97616 0.00044 0.00000 0.00266 0.00265 1.97881 A11 1.94350 0.00043 0.00000 -0.00551 -0.00552 1.93799 A12 1.91685 -0.00020 0.00000 -0.00327 -0.00328 1.91357 A13 1.91447 -0.00064 0.00000 -0.00029 -0.00032 1.91414 A14 1.81798 0.00022 0.00000 0.00008 0.00010 1.81809 A15 1.90246 -0.00039 0.00000 -0.00417 -0.00417 1.89828 A16 1.97223 0.00055 0.00000 0.01156 0.01156 1.98378 A17 1.94278 0.00032 0.00000 -0.00018 -0.00018 1.94261 A18 1.91315 -0.00062 0.00000 -0.00196 -0.00201 1.91114 A19 1.91400 -0.00005 0.00000 -0.00498 -0.00498 1.90903 A20 1.92657 -0.00038 0.00000 -0.00100 -0.00098 1.92559 A21 1.86069 0.00090 0.00000 -0.00067 -0.00069 1.86000 A22 1.89824 -0.00039 0.00000 0.00171 0.00170 1.89994 A23 1.94071 -0.00008 0.00000 0.00688 0.00687 1.94758 A24 1.95908 0.00073 0.00000 -0.00264 -0.00264 1.95643 A25 1.87497 -0.00079 0.00000 -0.00431 -0.00429 1.87068 A26 1.92342 -0.00026 0.00000 0.00337 0.00337 1.92679 A27 1.85370 0.00077 0.00000 0.00657 0.00656 1.86026 A28 1.89866 0.00001 0.00000 -0.00315 -0.00315 1.89551 A29 1.94545 -0.00008 0.00000 -0.00227 -0.00230 1.94315 A30 1.95878 0.00037 0.00000 0.00039 0.00038 1.95916 A31 1.88001 -0.00079 0.00000 -0.00478 -0.00476 1.87525 A32 1.91580 -0.00035 0.00000 -0.00264 -0.00264 1.91315 A33 1.90039 -0.00009 0.00000 -0.00161 -0.00159 1.89880 A34 1.92166 -0.00023 0.00000 -0.00285 -0.00285 1.91881 A35 1.88007 -0.00010 0.00000 -0.00106 -0.00107 1.87900 A36 1.92444 0.00066 0.00000 0.00402 0.00401 1.92845 A37 1.92089 0.00011 0.00000 0.00410 0.00410 1.92499 A38 1.91699 0.00032 0.00000 0.00438 0.00436 1.92135 A39 1.91114 -0.00033 0.00000 -0.00281 -0.00281 1.90833 A40 1.90522 -0.00029 0.00000 -0.00111 -0.00112 1.90410 A41 1.92249 0.00050 0.00000 0.00357 0.00356 1.92605 A42 1.92378 -0.00005 0.00000 0.00159 0.00161 1.92539 A43 1.88383 -0.00017 0.00000 -0.00586 -0.00587 1.87795 A44 1.99409 0.00079 0.00000 0.00050 0.00045 1.99454 A45 2.09341 -0.00067 0.00000 -0.00634 -0.00640 2.08701 A46 2.19568 -0.00012 0.00000 0.00581 0.00574 2.20143 A47 1.99071 0.00072 0.00000 0.00502 0.00503 1.99573 A48 2.09484 -0.00051 0.00000 -0.00872 -0.00873 2.08611 A49 2.19762 -0.00021 0.00000 0.00372 0.00372 2.20133 D1 3.14109 -0.00029 0.00000 -0.00594 -0.00592 3.13518 D2 -0.03055 -0.00001 0.00000 0.00728 0.00726 -0.02329 D3 -2.05063 -0.00040 0.00000 -0.00432 -0.00431 -2.05494 D4 0.02117 0.00011 0.00000 -0.00759 -0.00757 0.01359 D5 2.09939 -0.00034 0.00000 -0.00612 -0.00613 2.09326 D6 1.05399 -0.00006 0.00000 0.01182 0.01183 1.06582 D7 3.12579 0.00046 0.00000 0.00855 0.00857 3.13435 D8 -1.07918 0.00000 0.00000 0.01002 0.01001 -1.06917 D9 3.13284 0.00048 0.00000 0.02862 0.02853 -3.12181 D10 0.02738 -0.00012 0.00000 -0.00384 -0.00382 0.02356 D11 -0.01331 0.00020 0.00000 -0.00092 -0.00093 -0.01424 D12 2.06199 0.00050 0.00000 -0.00307 -0.00307 2.05892 D13 -2.08847 0.00053 0.00000 -0.00465 -0.00466 -2.09313 D14 -3.11047 -0.00052 0.00000 -0.04068 -0.04071 3.13201 D15 -1.03517 -0.00023 0.00000 -0.04283 -0.04284 -1.07802 D16 1.09755 -0.00020 0.00000 -0.04441 -0.04444 1.05312 D17 -0.00451 -0.00018 0.00000 0.00487 0.00488 0.00037 D18 -2.05209 0.00000 0.00000 0.00983 0.00982 -2.04228 D19 2.11050 0.00027 0.00000 0.01754 0.01753 2.12804 D20 2.03334 -0.00004 0.00000 0.00948 0.00949 2.04284 D21 -0.01424 0.00015 0.00000 0.01444 0.01443 0.00019 D22 -2.13483 0.00042 0.00000 0.02215 0.02215 -2.11268 D23 -2.12429 -0.00045 0.00000 0.00150 0.00152 -2.12277 D24 2.11131 -0.00026 0.00000 0.00646 0.00646 2.11777 D25 -0.00928 0.00001 0.00000 0.01417 0.01418 0.00489 D26 1.09473 -0.00020 0.00000 -0.02051 -0.02051 1.07422 D27 -3.07860 0.00003 0.00000 -0.01317 -0.01318 -3.09178 D28 -1.06175 -0.00061 0.00000 -0.01770 -0.01770 -1.07945 D29 -1.02584 -0.00020 0.00000 -0.02749 -0.02748 -1.05332 D30 1.08401 0.00004 0.00000 -0.02015 -0.02015 1.06386 D31 3.10086 -0.00061 0.00000 -0.02468 -0.02467 3.07619 D32 3.11592 -0.00018 0.00000 -0.01826 -0.01826 3.09766 D33 -1.05741 0.00005 0.00000 -0.01093 -0.01093 -1.06835 D34 0.95944 -0.00059 0.00000 -0.01545 -0.01545 0.94398 D35 -1.07903 0.00010 0.00000 -0.00590 -0.00586 -1.08489 D36 3.09460 -0.00012 0.00000 -0.00900 -0.00898 3.08562 D37 1.07531 0.00040 0.00000 -0.00531 -0.00529 1.07002 D38 -3.09816 -0.00010 0.00000 -0.01167 -0.01165 -3.10982 D39 1.07547 -0.00032 0.00000 -0.01478 -0.01477 1.06070 D40 -0.94382 0.00019 0.00000 -0.01109 -0.01109 -0.95491 D41 1.04721 -0.00006 0.00000 -0.00694 -0.00693 1.04028 D42 -1.06234 -0.00028 0.00000 -0.01004 -0.01005 -1.07239 D43 -3.08163 0.00024 0.00000 -0.00635 -0.00636 -3.08799 D44 -1.05813 -0.00023 0.00000 0.00219 0.00218 -1.05595 D45 -3.11228 0.00015 0.00000 0.00592 0.00591 -3.10637 D46 1.06351 0.00021 0.00000 0.00364 0.00363 1.06714 D47 1.04266 -0.00018 0.00000 0.00449 0.00450 1.04716 D48 -1.01150 0.00020 0.00000 0.00823 0.00823 -1.00326 D49 -3.11889 0.00026 0.00000 0.00595 0.00595 -3.11294 D50 -3.09057 0.00016 0.00000 0.00265 0.00265 -3.08792 D51 1.13847 0.00054 0.00000 0.00638 0.00638 1.14485 D52 -0.96892 0.00060 0.00000 0.00410 0.00409 -0.96483 D53 -0.99730 -0.00048 0.00000 0.00659 0.00662 -0.99068 D54 2.15163 -0.00029 0.00000 0.00369 0.00374 2.15537 D55 -3.13425 -0.00021 0.00000 0.00841 0.00842 -3.12582 D56 0.01469 -0.00002 0.00000 0.00551 0.00554 0.02023 D57 1.01030 -0.00004 0.00000 0.00443 0.00443 1.01473 D58 -2.12395 0.00016 0.00000 0.00153 0.00155 -2.12240 D59 -1.07657 -0.00029 0.00000 0.00493 0.00496 -1.07161 D60 1.03668 0.00031 0.00000 0.01032 0.01033 1.04701 D61 3.09551 -0.00025 0.00000 0.00095 0.00096 3.09648 D62 3.11132 -0.00041 0.00000 -0.00196 -0.00193 3.10939 D63 -1.05861 0.00020 0.00000 0.00343 0.00344 -1.05518 D64 1.00022 -0.00036 0.00000 -0.00595 -0.00593 0.99429 D65 0.95530 -0.00028 0.00000 0.00227 0.00229 0.95759 D66 3.06855 0.00033 0.00000 0.00767 0.00766 3.07621 D67 -1.15580 -0.00024 0.00000 -0.00171 -0.00171 -1.15751 D68 0.99918 0.00040 0.00000 0.00695 0.00694 1.00611 D69 -2.14426 0.00023 0.00000 -0.01168 -0.01161 -2.15587 D70 3.13223 0.00032 0.00000 0.00928 0.00926 3.14149 D71 -0.01120 0.00015 0.00000 -0.00935 -0.00929 -0.02050 D72 -1.00307 -0.00009 0.00000 0.00334 0.00332 -0.99975 D73 2.13668 -0.00026 0.00000 -0.01528 -0.01523 2.12145 D74 0.00701 0.00005 0.00000 -0.00338 -0.00337 0.00364 D75 -2.09940 -0.00007 0.00000 -0.00498 -0.00497 -2.10436 D76 2.10690 -0.00014 0.00000 -0.00096 -0.00094 2.10596 D77 2.12350 -0.00012 0.00000 -0.00592 -0.00593 2.11757 D78 0.01709 -0.00023 0.00000 -0.00752 -0.00752 0.00957 D79 -2.05979 -0.00030 0.00000 -0.00350 -0.00350 -2.06329 D80 -2.08802 0.00023 0.00000 -0.00219 -0.00218 -2.09020 D81 2.08875 0.00012 0.00000 -0.00378 -0.00378 2.08498 D82 0.01187 0.00005 0.00000 0.00024 0.00025 0.01212 D83 -0.00448 0.00021 0.00000 -0.00405 -0.00404 -0.00852 D84 3.12927 0.00000 0.00000 -0.00101 -0.00100 3.12827 D85 3.13908 0.00039 0.00000 0.01587 0.01595 -3.12815 D86 -0.01036 0.00017 0.00000 0.01891 0.01899 0.00863 Item Value Threshold Converged? Maximum Force 0.007581 0.000450 NO RMS Force 0.001264 0.000300 NO Maximum Displacement 0.051582 0.001800 NO RMS Displacement 0.010719 0.001200 NO Predicted change in Energy=-2.957343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809657 2.404348 -0.080518 2 8 0 -0.110947 3.429500 0.567792 3 6 0 1.090103 2.927766 1.082297 4 8 0 1.782159 3.727214 1.692569 5 8 0 -1.883666 2.718936 -0.567905 6 6 0 -0.030524 1.108909 -0.042129 7 1 0 0.212501 0.800411 -1.092787 8 6 0 1.255143 1.463667 0.744532 9 1 0 2.169502 1.341406 0.107141 10 6 0 -0.775947 -0.030157 0.671388 11 1 0 -1.729374 -0.264311 0.137706 12 6 0 1.368690 0.554273 1.979584 13 1 0 2.274972 0.819815 2.576696 14 6 0 0.176292 -1.236979 0.684024 15 1 0 0.424099 -1.530639 -0.366096 16 1 0 -0.345505 -2.103149 1.164776 17 6 0 1.446999 -0.889533 1.455895 18 1 0 2.345017 -0.996340 0.795893 19 1 0 1.578521 -1.586254 2.321454 20 6 0 0.104186 0.674536 2.781078 21 6 0 -1.011240 0.364601 2.101966 22 1 0 -2.030777 0.374071 2.497785 23 1 0 0.157289 0.974437 3.831195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.399799 0.000000 3 C 2.288055 1.399633 0.000000 4 O 3.407539 2.222073 1.220856 0.000000 5 O 1.220658 2.221990 3.407356 4.423193 0.000000 6 C 1.512179 2.400752 2.414204 3.626364 2.510531 7 H 2.154556 3.126379 3.166514 4.334537 2.889664 8 C 2.414330 2.400403 1.511591 2.510013 3.626335 9 H 3.168668 3.126146 2.152341 2.890622 4.333757 10 C 2.548199 3.524512 3.521406 4.658815 3.212539 11 H 2.831120 4.055677 4.362460 5.539019 3.069439 12 C 3.523066 3.528372 2.552686 3.212614 4.664041 13 H 4.368807 4.066788 2.842641 3.078557 5.548824 14 C 3.849141 4.676756 4.282380 5.314055 4.632496 15 H 4.133743 5.075568 4.734847 5.807533 4.839978 16 H 4.699333 5.569705 5.232388 6.228857 5.349825 17 C 4.278168 4.676534 3.852107 4.634943 5.311323 18 H 4.720672 5.066739 4.129824 4.840743 5.791803 19 H 5.234288 5.575609 4.706425 5.354428 6.234565 20 C 3.466423 3.540444 2.989136 3.649559 4.398501 21 C 2.994068 3.543702 3.467735 4.390655 3.665001 22 H 3.501543 4.092220 4.273741 5.141052 3.862446 23 H 4.275644 4.092565 3.498869 3.845998 5.153723 6 7 8 9 10 6 C 0.000000 7 H 1.121657 0.000000 8 C 1.548427 2.214216 0.000000 9 H 2.217307 2.358465 1.121280 0.000000 10 C 1.536957 2.186135 2.522337 3.297761 0.000000 11 H 2.191841 2.533501 3.501640 4.216693 1.117438 12 C 2.520465 3.291932 1.537935 2.183328 2.579225 13 H 3.501019 4.209426 2.193496 2.526239 3.696046 14 C 2.464399 2.703577 2.908792 3.309645 1.537315 15 H 2.697934 2.450846 3.299999 3.393969 2.183558 16 H 3.445744 3.720030 3.932030 4.394180 2.173938 17 C 2.901883 3.297829 2.465847 2.705224 2.509077 18 H 3.282918 3.367944 2.691115 2.443407 3.269469 19 H 3.929307 4.383973 3.448663 3.718014 3.269201 20 C 2.859603 3.877423 2.468795 3.443862 2.392074 21 C 2.472437 3.448757 2.861305 3.879510 1.502581 22 H 3.315444 4.255146 3.880513 4.928819 2.252493 23 H 3.880206 4.927366 3.312419 4.248794 3.444491 11 12 13 14 15 11 H 0.000000 12 C 3.696024 0.000000 13 H 4.812358 1.117320 0.000000 14 C 2.208192 2.511747 3.495292 0.000000 15 H 2.548499 3.277395 4.196473 1.118211 0.000000 16 H 2.520177 3.265620 4.171827 1.119663 1.806551 17 C 3.495407 1.537842 2.205358 1.526827 2.185633 18 H 4.191628 2.181453 2.544520 2.184900 2.307730 19 H 4.178333 2.177788 2.517808 2.183900 2.925527 20 C 3.351237 1.501941 2.185221 2.838438 3.856144 21 C 2.183933 2.390611 3.351385 2.446600 3.426873 22 H 2.463401 3.443455 4.329479 3.279690 4.225653 23 H 4.328493 2.252220 2.466223 3.846481 4.895288 16 17 18 19 20 16 H 0.000000 17 C 2.184190 0.000000 18 H 2.932578 1.119575 0.000000 19 H 2.303685 1.118888 1.806336 0.000000 20 C 3.245026 2.450626 3.428427 2.737899 0.000000 21 C 2.722374 2.834290 3.849994 3.249750 1.342173 22 H 3.279280 3.844106 4.891016 4.111082 2.174535 23 H 4.102942 3.283259 4.228851 3.294899 1.093392 21 22 23 21 C 0.000000 22 H 1.093717 0.000000 23 H 2.174303 2.631740 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 -1.455841 -1.144917 -0.183094 2 8 0 -2.207736 -0.000795 0.108585 3 6 0 -1.457933 1.143130 -0.188407 4 8 0 -2.001903 2.210819 0.045319 5 8 0 -2.003451 -2.212372 0.042005 6 6 0 -0.103461 -0.774921 -0.749536 7 1 0 -0.023754 -1.180017 -1.792444 8 6 0 -0.105457 0.773501 -0.753288 9 1 0 -0.027163 1.178443 -1.795958 10 6 0 1.072989 -1.288762 0.095549 11 1 0 1.058258 -2.405082 0.143296 12 6 0 1.075794 1.290440 0.084963 13 1 0 1.069486 2.407204 0.119608 14 6 0 2.354731 -0.768158 -0.574861 15 1 0 2.420830 -1.165629 -1.617954 16 1 0 3.240220 -1.153102 -0.007964 17 6 0 2.354503 0.758643 -0.583656 18 1 0 2.410602 1.142023 -1.634047 19 1 0 3.245902 1.150446 -0.032469 20 6 0 0.995786 0.678473 1.454241 21 6 0 1.000389 -0.663680 1.460009 22 1 0 0.961363 -1.304853 2.345216 23 1 0 0.959968 1.326863 2.333909 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3059929 0.8794485 0.6578097 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.9113893073 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)-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004270 -0.000458 0.001533 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160103649326 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9966 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 -0.000228003 0.000749391 0.000676728 2 8 0.000865366 -0.001503028 -0.000865961 3 6 -0.001361504 0.000442043 0.002470973 4 8 -0.001252009 -0.001514944 -0.002132065 5 8 0.002215018 -0.000528201 0.000870748 6 6 -0.000470208 0.000338098 0.000210995 7 1 -0.000542476 0.000015222 0.000141247 8 6 0.000455647 -0.000594491 0.000425633 9 1 0.000018643 0.000098822 -0.000114590 10 6 0.000871793 0.000422240 -0.000336427 11 1 -0.000120689 -0.000340401 -0.000442110 12 6 -0.000141115 0.000889200 -0.001323769 13 1 0.000415965 0.000154504 0.000121838 14 6 -0.000330998 0.000358116 0.000780508 15 1 0.000151715 -0.000031034 -0.000493816 16 1 0.000219927 0.000043930 -0.000099514 17 6 0.000077513 0.000689286 -0.000737364 18 1 -0.000068341 -0.000080602 0.000067535 19 1 -0.000130417 0.000145821 0.000232887 20 6 0.001748950 -0.000876985 0.001520062 21 6 -0.002201971 0.000521126 -0.001294802 22 1 -0.000015009 0.000120894 0.000146714 23 1 -0.000177799 0.000480994 0.000174549 ------------------------------------------------------------------- Cartesian Forces: Max 0.002470973 RMS 0.000838572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002767499 RMS 0.000486206 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 7 6 8 9 DE= -1.59D-04 DEPred=-2.96D-04 R= 5.39D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 8.1614D-01 3.8058D-01 Trust test= 5.39D-01 RLast= 1.27D-01 DXMaxT set to 4.85D-01 ITU= 1 0 -1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00263 0.00447 0.00634 0.00801 Eigenvalues --- 0.00976 0.01527 0.02243 0.02617 0.03078 Eigenvalues --- 0.03302 0.04226 0.04485 0.04618 0.04738 Eigenvalues --- 0.04905 0.04949 0.05339 0.05580 0.05744 Eigenvalues --- 0.06072 0.06395 0.07549 0.08132 0.08351 Eigenvalues --- 0.08728 0.08912 0.09142 0.09479 0.10402 Eigenvalues --- 0.12401 0.14052 0.15994 0.16303 0.18459 Eigenvalues --- 0.22318 0.22906 0.24483 0.24997 0.25934 Eigenvalues --- 0.26294 0.26539 0.27423 0.28345 0.28750 Eigenvalues --- 0.28807 0.31261 0.36056 0.36842 0.37119 Eigenvalues --- 0.37224 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37237 0.37277 0.39929 0.40943 0.41444 Eigenvalues --- 0.50130 0.72800 0.96141 RFO step: Lambda=-9.90288550D-05 EMin= 2.40211135D-03 Quartic linear search produced a step of -0.31120. Iteration 1 RMS(Cart)= 0.00582162 RMS(Int)= 0.00010583 Iteration 2 RMS(Cart)= 0.00007764 RMS(Int)= 0.00007409 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64524 -0.00181 -0.00251 0.00046 -0.00207 2.64317 R2 2.30671 -0.00243 -0.00228 0.00178 -0.00049 2.30622 R3 2.85760 -0.00136 -0.00225 0.00143 -0.00085 2.85676 R4 2.64492 -0.00174 -0.00244 0.00058 -0.00184 2.64308 R5 2.30708 -0.00277 -0.00240 0.00138 -0.00102 2.30606 R6 2.85649 -0.00116 -0.00223 0.00199 -0.00021 2.85628 R7 2.11962 -0.00025 -0.00149 0.00153 0.00004 2.11967 R8 2.92610 -0.00039 -0.00356 0.00521 0.00160 2.92770 R9 2.90443 -0.00119 -0.00154 -0.00157 -0.00315 2.90128 R10 2.11891 0.00007 -0.00155 0.00221 0.00066 2.11957 R11 2.90628 -0.00166 -0.00090 -0.00173 -0.00262 2.90366 R12 2.11165 0.00039 0.00003 0.00098 0.00101 2.11266 R13 2.90510 -0.00028 0.00047 -0.00061 -0.00017 2.90494 R14 2.83947 0.00019 -0.00216 0.00378 0.00158 2.84104 R15 2.11143 0.00044 0.00008 0.00097 0.00105 2.11247 R16 2.90610 -0.00050 0.00009 -0.00290 -0.00281 2.90329 R17 2.83826 0.00028 -0.00076 0.00222 0.00157 2.83982 R18 2.11311 0.00051 -0.00004 0.00124 0.00120 2.11431 R19 2.11586 -0.00018 -0.00052 0.00033 -0.00018 2.11567 R20 2.88528 0.00007 -0.00130 0.00138 0.00005 2.88534 R21 2.11569 -0.00009 -0.00100 0.00109 0.00008 2.11577 R22 2.11439 0.00007 -0.00022 0.00045 0.00023 2.11462 R23 2.53634 0.00181 0.00324 -0.00197 0.00134 2.53768 R24 2.06621 0.00029 0.00079 -0.00060 0.00019 2.06640 R25 2.06683 0.00007 0.00048 -0.00072 -0.00024 2.06659 A1 2.02124 -0.00023 0.00031 -0.00070 -0.00036 2.02088 A2 1.93740 0.00031 0.00058 0.00007 0.00063 1.93803 A3 2.32438 -0.00008 -0.00100 0.00077 -0.00021 2.32417 A4 1.91352 0.00008 -0.00083 0.00097 0.00017 1.91368 A5 2.02133 -0.00026 0.00034 -0.00099 -0.00088 2.02045 A6 1.93774 0.00024 0.00045 0.00001 0.00032 1.93806 A7 2.32411 0.00002 -0.00101 0.00086 -0.00038 2.32372 A8 1.90019 0.00009 -0.00182 0.00057 -0.00125 1.89894 A9 1.81773 -0.00030 -0.00021 -0.00044 -0.00067 1.81707 A10 1.97881 0.00008 -0.00083 0.00098 0.00017 1.97898 A11 1.93799 0.00009 0.00172 0.00236 0.00410 1.94209 A12 1.91357 -0.00018 0.00102 -0.00200 -0.00098 1.91260 A13 1.91414 0.00021 0.00010 -0.00126 -0.00118 1.91297 A14 1.81809 -0.00034 -0.00003 -0.00090 -0.00091 1.81718 A15 1.89828 0.00025 0.00130 -0.00083 0.00045 1.89874 A16 1.98378 -0.00021 -0.00360 0.00032 -0.00329 1.98050 A17 1.94261 -0.00012 0.00005 0.00043 0.00048 1.94309 A18 1.91114 0.00044 0.00063 0.00145 0.00207 1.91321 A19 1.90903 -0.00003 0.00155 -0.00046 0.00110 1.91013 A20 1.92559 0.00020 0.00031 -0.00042 -0.00012 1.92546 A21 1.86000 -0.00048 0.00021 -0.00116 -0.00089 1.85911 A22 1.89994 -0.00004 -0.00053 -0.00415 -0.00471 1.89523 A23 1.94758 0.00009 -0.00214 0.00032 -0.00183 1.94575 A24 1.95643 -0.00015 0.00082 0.00194 0.00280 1.95923 A25 1.87068 0.00036 0.00134 0.00328 0.00458 1.87526 A26 1.92679 0.00016 -0.00105 0.00077 -0.00029 1.92650 A27 1.86026 -0.00057 -0.00204 0.00183 -0.00021 1.86005 A28 1.89551 0.00014 0.00098 0.00156 0.00256 1.89807 A29 1.94315 0.00018 0.00072 -0.00039 0.00033 1.94348 A30 1.95916 -0.00017 -0.00012 0.00109 0.00095 1.96012 A31 1.87525 0.00024 0.00148 -0.00490 -0.00340 1.87185 A32 1.91315 0.00000 0.00082 -0.00299 -0.00217 1.91099 A33 1.89880 0.00008 0.00050 0.00077 0.00129 1.90009 A34 1.91881 0.00001 0.00089 0.00087 0.00172 1.92053 A35 1.87900 0.00001 0.00033 -0.00053 -0.00020 1.87880 A36 1.92845 -0.00015 -0.00125 0.00020 -0.00101 1.92744 A37 1.92499 0.00006 -0.00128 0.00162 0.00033 1.92532 A38 1.92135 0.00023 -0.00136 0.00077 -0.00059 1.92077 A39 1.90833 -0.00001 0.00088 0.00071 0.00160 1.90993 A40 1.90410 -0.00022 0.00035 -0.00293 -0.00259 1.90151 A41 1.92605 -0.00014 -0.00111 0.00291 0.00180 1.92784 A42 1.92539 0.00004 -0.00050 0.00001 -0.00050 1.92489 A43 1.87795 0.00008 0.00183 -0.00158 0.00025 1.87821 A44 1.99454 -0.00031 -0.00014 0.00052 0.00008 1.99462 A45 2.08701 0.00032 0.00199 -0.00069 0.00076 2.08777 A46 2.20143 0.00000 -0.00179 0.00114 -0.00119 2.20023 A47 1.99573 -0.00029 -0.00156 0.00122 -0.00034 1.99539 A48 2.08611 0.00031 0.00272 -0.00141 0.00127 2.08738 A49 2.20133 -0.00002 -0.00116 0.00014 -0.00104 2.20029 D1 3.13518 -0.00007 0.00184 -0.01452 -0.01270 3.12247 D2 -0.02329 -0.00019 -0.00226 -0.00704 -0.00930 -0.03259 D3 -2.05494 0.00002 0.00134 -0.00532 -0.00400 -2.05894 D4 0.01359 0.00001 0.00236 -0.00255 -0.00019 0.01340 D5 2.09326 0.00012 0.00191 -0.00383 -0.00195 2.09130 D6 1.06582 -0.00013 -0.00368 0.00389 0.00021 1.06603 D7 3.13435 -0.00014 -0.00267 0.00667 0.00401 3.13837 D8 -1.06917 -0.00003 -0.00311 0.00538 0.00225 -1.06692 D9 -3.12181 -0.00035 -0.00888 -0.01254 -0.02138 3.14000 D10 0.02356 0.00030 0.00119 0.01419 0.01538 0.03893 D11 -0.01424 -0.00028 0.00029 -0.01514 -0.01484 -0.02908 D12 2.05892 -0.00048 0.00095 -0.01551 -0.01455 2.04437 D13 -2.09313 -0.00049 0.00145 -0.01649 -0.01503 -2.10816 D14 3.13201 0.00052 0.01267 0.01786 0.03053 -3.12065 D15 -1.07802 0.00032 0.01333 0.01748 0.03082 -1.04719 D16 1.05312 0.00032 0.01383 0.01651 0.03035 1.08346 D17 0.00037 0.00016 -0.00152 0.01017 0.00864 0.00901 D18 -2.04228 0.00011 -0.00305 0.01145 0.00839 -2.03388 D19 2.12804 -0.00006 -0.00546 0.01078 0.00531 2.13335 D20 2.04284 0.00014 -0.00295 0.01173 0.00876 2.05160 D21 0.00019 0.00010 -0.00449 0.01301 0.00852 0.00871 D22 -2.11268 -0.00008 -0.00689 0.01234 0.00543 -2.10725 D23 -2.12277 0.00012 -0.00047 0.00992 0.00943 -2.11334 D24 2.11777 0.00007 -0.00201 0.01120 0.00918 2.12695 D25 0.00489 -0.00010 -0.00441 0.01052 0.00610 0.01099 D26 1.07422 0.00034 0.00638 -0.00441 0.00198 1.07620 D27 -3.09178 0.00027 0.00410 -0.00497 -0.00085 -3.09264 D28 -1.07945 0.00042 0.00551 -0.00378 0.00171 -1.07774 D29 -1.05332 0.00029 0.00855 -0.00435 0.00419 -1.04913 D30 1.06386 0.00022 0.00627 -0.00491 0.00136 1.06521 D31 3.07619 0.00038 0.00768 -0.00373 0.00392 3.08011 D32 3.09766 0.00016 0.00568 -0.00518 0.00049 3.09814 D33 -1.06835 0.00009 0.00340 -0.00574 -0.00235 -1.07070 D34 0.94398 0.00024 0.00481 -0.00456 0.00021 0.94420 D35 -1.08489 -0.00026 0.00182 -0.00711 -0.00528 -1.09017 D36 3.08562 -0.00022 0.00279 -0.00820 -0.00538 3.08025 D37 1.07002 -0.00027 0.00165 -0.00421 -0.00257 1.06745 D38 -3.10982 0.00001 0.00363 -0.00713 -0.00352 -3.11333 D39 1.06070 0.00005 0.00460 -0.00822 -0.00361 1.05709 D40 -0.95491 -0.00001 0.00345 -0.00423 -0.00080 -0.95571 D41 1.04028 -0.00010 0.00216 -0.00830 -0.00614 1.03414 D42 -1.07239 -0.00006 0.00313 -0.00939 -0.00624 -1.07863 D43 -3.08799 -0.00012 0.00198 -0.00540 -0.00343 -3.09142 D44 -1.05595 -0.00005 -0.00068 -0.00046 -0.00114 -1.05709 D45 -3.10637 -0.00011 -0.00184 0.00143 -0.00041 -3.10678 D46 1.06714 -0.00024 -0.00113 -0.00158 -0.00269 1.06445 D47 1.04716 -0.00006 -0.00140 -0.00152 -0.00291 1.04425 D48 -1.00326 -0.00011 -0.00256 0.00037 -0.00218 -1.00545 D49 -3.11294 -0.00024 -0.00185 -0.00264 -0.00446 -3.11740 D50 -3.08792 0.00005 -0.00082 0.00331 0.00252 -3.08540 D51 1.14485 0.00000 -0.00199 0.00520 0.00324 1.14809 D52 -0.96483 -0.00013 -0.00127 0.00219 0.00097 -0.96386 D53 -0.99068 0.00004 -0.00206 -0.01914 -0.02121 -1.01189 D54 2.15537 0.00012 -0.00116 -0.00879 -0.00995 2.14542 D55 -3.12582 -0.00009 -0.00262 -0.01700 -0.01961 3.13775 D56 0.02023 0.00000 -0.00173 -0.00665 -0.00836 0.01187 D57 1.01473 -0.00035 -0.00138 -0.02086 -0.02224 0.99250 D58 -2.12240 -0.00027 -0.00048 -0.01051 -0.01098 -2.13338 D59 -1.07161 0.00007 -0.00154 -0.00002 -0.00158 -1.07319 D60 1.04701 0.00004 -0.00321 0.00453 0.00130 1.04831 D61 3.09648 0.00001 -0.00030 0.00136 0.00104 3.09751 D62 3.10939 0.00012 0.00060 -0.00188 -0.00128 3.10811 D63 -1.05518 0.00010 -0.00107 0.00267 0.00161 -1.05357 D64 0.99429 0.00007 0.00184 -0.00050 0.00134 0.99563 D65 0.95759 0.00006 -0.00071 0.00031 -0.00038 0.95721 D66 3.07621 0.00003 -0.00238 0.00486 0.00250 3.07871 D67 -1.15751 0.00000 0.00053 0.00169 0.00224 -1.15527 D68 1.00611 -0.00047 -0.00216 -0.01854 -0.02069 0.98543 D69 -2.15587 -0.00009 0.00361 0.03000 0.03363 -2.12224 D70 3.14149 -0.00028 -0.00288 -0.01576 -0.01864 3.12285 D71 -0.02050 0.00011 0.00289 0.03278 0.03568 0.01518 D72 -0.99975 0.00000 -0.00103 -0.01892 -0.01996 -1.01972 D73 2.12145 0.00038 0.00474 0.02961 0.03435 2.15580 D74 0.00364 0.00008 0.00105 0.00393 0.00500 0.00864 D75 -2.10436 0.00002 0.00155 0.00066 0.00222 -2.10215 D76 2.10596 -0.00002 0.00029 0.00079 0.00109 2.10705 D77 2.11757 -0.00002 0.00184 0.00090 0.00276 2.12034 D78 0.00957 -0.00007 0.00234 -0.00237 -0.00002 0.00955 D79 -2.06329 -0.00012 0.00109 -0.00224 -0.00115 -2.06444 D80 -2.09020 -0.00006 0.00068 0.00139 0.00209 -2.08811 D81 2.08498 -0.00012 0.00118 -0.00188 -0.00069 2.08428 D82 0.01212 -0.00016 -0.00008 -0.00175 -0.00182 0.01029 D83 -0.00852 0.00029 0.00126 0.02746 0.02871 0.02020 D84 3.12827 0.00020 0.00031 0.01630 0.01662 -3.13830 D85 -3.12815 -0.00012 -0.00496 -0.02478 -0.02973 3.12530 D86 0.00863 -0.00022 -0.00591 -0.03594 -0.04183 -0.03319 Item Value Threshold Converged? Maximum Force 0.002767 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.038580 0.001800 NO RMS Displacement 0.005822 0.001200 NO Predicted change in Energy=-8.998898D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808820 2.401862 -0.081668 2 8 0 -0.112751 3.426414 0.568065 3 6 0 1.080409 2.922798 1.096258 4 8 0 1.779763 3.728250 1.688982 5 8 0 -1.882920 2.715651 -0.568714 6 6 0 -0.030440 1.106550 -0.041434 7 1 0 0.211063 0.797133 -1.092197 8 6 0 1.253690 1.461969 0.749091 9 1 0 2.169686 1.348268 0.111850 10 6 0 -0.776029 -0.030595 0.671390 11 1 0 -1.728396 -0.266332 0.135399 12 6 0 1.370672 0.549991 1.980187 13 1 0 2.278311 0.815313 2.576372 14 6 0 0.176347 -1.237195 0.684104 15 1 0 0.422106 -1.529912 -0.367433 16 1 0 -0.343988 -2.104074 1.164937 17 6 0 1.449510 -0.890711 1.452407 18 1 0 2.346703 -0.996531 0.791049 19 1 0 1.582475 -1.587857 2.317557 20 6 0 0.106750 0.661014 2.785477 21 6 0 -1.011678 0.372658 2.100416 22 1 0 -2.031628 0.394487 2.494324 23 1 0 0.157003 0.987377 3.827919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398704 0.000000 3 C 2.286498 1.398660 0.000000 4 O 3.405183 2.220173 1.220316 0.000000 5 O 1.220397 2.220574 3.405343 4.420158 0.000000 6 C 1.511730 2.400007 2.413936 3.625533 2.509764 7 H 2.153250 3.126411 3.172310 4.334423 2.887821 8 C 2.414023 2.399787 1.511480 2.509218 3.625832 9 H 3.165281 3.120311 2.152841 2.881613 4.330880 10 C 2.546570 3.521580 3.514172 4.657948 3.210130 11 H 2.830547 4.053872 4.356969 5.538726 3.067878 12 C 3.525742 3.531068 2.548684 3.217683 4.666137 13 H 4.371807 4.070421 2.840281 3.085646 5.551459 14 C 3.847037 4.674002 4.277001 5.313790 4.629808 15 H 4.129853 5.072120 4.733116 5.806922 4.835129 16 H 4.698250 5.567407 5.225233 6.229040 5.348234 17 C 4.277205 4.675499 3.847847 4.636791 5.309978 18 H 4.718902 5.065676 4.130107 4.842649 5.789556 19 H 5.233778 5.574714 4.699962 5.356773 6.233756 20 C 3.476973 3.551413 2.986157 3.661859 4.408051 21 C 2.986689 3.532930 3.447952 4.384224 3.656902 22 H 3.487198 4.072487 4.246377 5.127305 3.846052 23 H 4.268308 4.080235 3.472823 3.836768 5.145735 6 7 8 9 10 6 C 0.000000 7 H 1.121680 0.000000 8 C 1.549272 2.217977 0.000000 9 H 2.218666 2.364251 1.121629 0.000000 10 C 1.535291 2.183970 2.520624 3.300240 0.000000 11 H 2.190691 2.529714 3.500925 4.219304 1.117972 12 C 2.521869 3.293223 1.536549 2.183197 2.580379 13 H 3.502579 4.210968 2.192480 2.523828 3.697771 14 C 2.462175 2.700915 2.906953 3.314437 1.537226 15 H 2.694811 2.446418 3.299926 3.401128 2.182346 16 H 3.444088 3.717491 3.929651 4.398433 2.174755 17 C 2.900149 3.295084 2.463351 2.707171 2.510540 18 H 3.281278 3.365235 2.690847 2.447597 3.270903 19 H 3.927615 4.381253 3.445231 3.718977 3.270699 20 C 2.865091 3.881464 2.470600 3.446201 2.393112 21 C 2.467578 3.445004 2.853869 3.876504 1.503415 22 H 3.307847 4.249108 3.870229 4.923101 2.253954 23 H 3.875722 4.924089 3.302596 4.241497 3.445357 11 12 13 14 15 11 H 0.000000 12 C 3.697816 0.000000 13 H 4.814769 1.117873 0.000000 14 C 2.207192 2.510036 3.494527 0.000000 15 H 2.544432 3.276751 4.196614 1.118844 0.000000 16 H 2.520680 3.263242 4.170302 1.119566 1.806853 17 C 3.496205 1.536356 2.204705 1.526855 2.185397 18 H 4.191599 2.181379 2.544569 2.186276 2.308821 19 H 4.179726 2.174643 2.515233 2.183651 2.925575 20 C 3.354198 1.502770 2.187055 2.832633 3.852330 21 C 2.187072 2.391964 3.353580 2.451320 3.430130 22 H 2.468431 3.444440 4.331212 3.288531 4.232467 23 H 4.331421 2.253533 2.468992 3.851320 4.899796 16 17 18 19 20 16 H 0.000000 17 C 2.184382 0.000000 18 H 2.933643 1.119619 0.000000 19 H 2.303535 1.119007 1.806637 0.000000 20 C 3.236514 2.447024 3.426745 2.730226 0.000000 21 C 2.730409 2.841384 3.855883 3.258895 1.342884 22 H 3.295179 3.854303 4.899577 4.125855 2.174505 23 H 4.110903 3.292543 4.237127 3.308321 1.093491 21 22 23 21 C 0.000000 22 H 1.093590 0.000000 23 H 2.174387 2.630608 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 -1.457497 -1.142097 -0.185703 2 8 0 -2.206715 0.002422 0.106054 3 6 0 -1.450029 1.144369 -0.176140 4 8 0 -2.001021 2.211992 0.037774 5 8 0 -2.006833 -2.208161 0.040360 6 6 0 -0.103402 -0.775404 -0.748988 7 1 0 -0.022588 -1.183587 -1.790632 8 6 0 -0.101993 0.773866 -0.750683 9 1 0 -0.029547 1.180652 -1.793434 10 6 0 1.068852 -1.290683 0.098022 11 1 0 1.052784 -2.407571 0.144541 12 6 0 1.081296 1.289621 0.082867 13 1 0 1.077499 2.407041 0.114479 14 6 0 2.352363 -0.773514 -0.571456 15 1 0 2.417420 -1.174720 -1.613863 16 1 0 3.237200 -1.158506 -0.003765 17 6 0 2.355808 0.753261 -0.586706 18 1 0 2.412668 1.133968 -1.638074 19 1 0 3.247847 1.144777 -0.036108 20 6 0 1.008141 0.679947 1.454458 21 6 0 0.987288 -0.662756 1.461589 22 1 0 0.933367 -1.301134 2.347877 23 1 0 0.944946 1.329401 2.331919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3068275 0.8799578 0.6581793 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0057935422 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)-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000472 0.000384 0.000984 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160083596121 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9966 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 -0.000794408 0.000192133 0.000817823 2 8 -0.000075753 -0.000775357 0.000287039 3 6 0.001118799 0.001044483 -0.001940818 4 8 -0.001096420 -0.001070950 0.000140832 5 8 0.001549263 -0.000337236 0.000254228 6 6 0.000485732 0.000949262 -0.000441331 7 1 -0.000086639 0.000113491 0.000215332 8 6 -0.000577597 -0.000397774 0.001072839 9 1 -0.000219391 0.000225772 0.000038066 10 6 0.000276612 0.000329118 0.000492889 11 1 -0.000013860 -0.000225507 0.000024581 12 6 -0.000351499 -0.000697895 -0.000085131 13 1 0.000063650 0.000111139 0.000064753 14 6 -0.000242645 0.000175673 0.000430609 15 1 0.000088519 -0.000057180 -0.000190593 16 1 0.000181477 0.000118476 -0.000033697 17 6 0.000163939 -0.000329251 -0.000609955 18 1 -0.000226678 -0.000104869 0.000006402 19 1 -0.000042286 -0.000120326 0.000110829 20 6 0.000837456 0.004116775 -0.000607508 21 6 -0.001003089 -0.002265718 -0.000637413 22 1 -0.000090429 0.000137985 0.000040978 23 1 0.000055250 -0.001132242 0.000549244 ------------------------------------------------------------------- Cartesian Forces: Max 0.004116775 RMS 0.000802998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001551713 RMS 0.000290487 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 8 9 10 DE= 2.01D-05 DEPred=-9.00D-05 R=-2.23D-01 Trust test=-2.23D-01 RLast= 1.25D-01 DXMaxT set to 2.43D-01 ITU= -1 1 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00263 0.00294 0.00502 0.00763 0.00798 Eigenvalues --- 0.01512 0.02146 0.02269 0.02618 0.03142 Eigenvalues --- 0.03354 0.04335 0.04363 0.04625 0.04725 Eigenvalues --- 0.04916 0.05005 0.05335 0.05520 0.05759 Eigenvalues --- 0.06055 0.06428 0.07571 0.08110 0.08347 Eigenvalues --- 0.08716 0.08811 0.09206 0.09423 0.10408 Eigenvalues --- 0.12400 0.13709 0.15991 0.16275 0.18474 Eigenvalues --- 0.21865 0.22733 0.24260 0.24977 0.25602 Eigenvalues --- 0.26412 0.26527 0.26760 0.28217 0.28437 Eigenvalues --- 0.28792 0.31277 0.36067 0.36637 0.36883 Eigenvalues --- 0.37209 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37237 0.37254 0.39925 0.41005 0.41554 Eigenvalues --- 0.50282 0.72430 0.98031 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-3.59228346D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44954 0.55046 Iteration 1 RMS(Cart)= 0.00473103 RMS(Int)= 0.00007071 Iteration 2 RMS(Cart)= 0.00005929 RMS(Int)= 0.00002471 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64317 -0.00077 0.00114 -0.00232 -0.00117 2.64200 R2 2.30622 -0.00155 0.00027 -0.00131 -0.00104 2.30517 R3 2.85676 -0.00073 0.00047 -0.00138 -0.00089 2.85587 R4 2.64308 -0.00067 0.00101 -0.00215 -0.00115 2.64193 R5 2.30606 -0.00127 0.00056 -0.00151 -0.00095 2.30511 R6 2.85628 -0.00059 0.00012 -0.00096 -0.00087 2.85542 R7 2.11967 -0.00025 -0.00002 -0.00059 -0.00061 2.11905 R8 2.92770 -0.00058 -0.00088 -0.00028 -0.00116 2.92654 R9 2.90128 0.00023 0.00173 -0.00145 0.00029 2.90157 R10 2.11957 -0.00022 -0.00036 -0.00024 -0.00060 2.11897 R11 2.90366 -0.00041 0.00144 -0.00267 -0.00124 2.90242 R12 2.11266 0.00005 -0.00056 0.00068 0.00013 2.11279 R13 2.90494 -0.00018 0.00009 -0.00065 -0.00057 2.90437 R14 2.84104 -0.00052 -0.00087 -0.00012 -0.00100 2.84004 R15 2.11247 0.00011 -0.00058 0.00075 0.00017 2.11265 R16 2.90329 0.00045 0.00155 -0.00091 0.00064 2.90393 R17 2.83982 -0.00014 -0.00086 0.00066 -0.00018 2.83964 R18 2.11431 0.00021 -0.00066 0.00087 0.00021 2.11452 R19 2.11567 -0.00019 0.00010 -0.00039 -0.00029 2.11539 R20 2.88534 -0.00036 -0.00003 -0.00062 -0.00065 2.88469 R21 2.11577 -0.00018 -0.00005 -0.00039 -0.00043 2.11534 R22 2.11462 0.00016 -0.00012 0.00016 0.00003 2.11465 R23 2.53768 0.00101 -0.00074 0.00220 0.00147 2.53915 R24 2.06640 0.00019 -0.00010 0.00042 0.00032 2.06672 R25 2.06659 0.00010 0.00013 0.00000 0.00013 2.06672 A1 2.02088 -0.00002 0.00020 -0.00008 0.00010 2.02098 A2 1.93803 0.00013 -0.00035 0.00072 0.00038 1.93841 A3 2.32417 -0.00011 0.00012 -0.00072 -0.00063 2.32354 A4 1.91368 -0.00009 -0.00009 -0.00021 -0.00032 1.91336 A5 2.02045 -0.00002 0.00048 -0.00017 0.00044 2.02089 A6 1.93806 0.00012 -0.00018 0.00051 0.00039 1.93845 A7 2.32372 -0.00007 0.00021 -0.00060 -0.00026 2.32346 A8 1.89894 0.00014 0.00069 -0.00104 -0.00035 1.89859 A9 1.81707 -0.00002 0.00037 -0.00055 -0.00018 1.81688 A10 1.97898 -0.00007 -0.00009 -0.00065 -0.00073 1.97825 A11 1.94209 -0.00007 -0.00226 0.00298 0.00073 1.94282 A12 1.91260 -0.00003 0.00054 -0.00054 -0.00001 1.91258 A13 1.91297 0.00005 0.00065 -0.00008 0.00057 1.91353 A14 1.81718 -0.00013 0.00050 -0.00057 -0.00008 1.81710 A15 1.89874 -0.00011 -0.00025 0.00011 -0.00013 1.89861 A16 1.98050 0.00012 0.00181 -0.00294 -0.00113 1.97937 A17 1.94309 -0.00005 -0.00026 0.00071 0.00044 1.94352 A18 1.91321 0.00013 -0.00114 0.00074 -0.00040 1.91281 A19 1.91013 0.00003 -0.00061 0.00184 0.00124 1.91136 A20 1.92546 0.00024 0.00007 0.00042 0.00048 1.92594 A21 1.85911 -0.00012 0.00049 0.00058 0.00106 1.86017 A22 1.89523 -0.00001 0.00259 -0.00164 0.00095 1.89618 A23 1.94575 -0.00014 0.00101 -0.00243 -0.00141 1.94434 A24 1.95923 -0.00017 -0.00154 0.00187 0.00032 1.95955 A25 1.87526 0.00020 -0.00252 0.00116 -0.00135 1.87391 A26 1.92650 0.00001 0.00016 -0.00040 -0.00023 1.92626 A27 1.86005 -0.00007 0.00012 -0.00138 -0.00128 1.85878 A28 1.89807 -0.00015 -0.00141 -0.00018 -0.00157 1.89650 A29 1.94348 0.00003 -0.00018 0.00012 -0.00007 1.94341 A30 1.96012 -0.00010 -0.00052 0.00049 -0.00005 1.96007 A31 1.87185 0.00029 0.00187 0.00129 0.00317 1.87502 A32 1.91099 0.00003 0.00119 -0.00024 0.00095 1.91194 A33 1.90009 -0.00004 -0.00071 0.00056 -0.00015 1.89994 A34 1.92053 0.00016 -0.00095 0.00080 -0.00015 1.92038 A35 1.87880 0.00003 0.00011 0.00009 0.00020 1.87900 A36 1.92744 -0.00013 0.00056 -0.00068 -0.00013 1.92731 A37 1.92532 -0.00005 -0.00018 -0.00054 -0.00071 1.92461 A38 1.92077 -0.00011 0.00032 -0.00036 -0.00002 1.92074 A39 1.90993 0.00010 -0.00088 0.00071 -0.00018 1.90975 A40 1.90151 0.00009 0.00143 -0.00094 0.00048 1.90199 A41 1.92784 -0.00006 -0.00099 0.00018 -0.00082 1.92702 A42 1.92489 -0.00001 0.00027 -0.00037 -0.00009 1.92480 A43 1.87821 0.00000 -0.00014 0.00080 0.00066 1.87886 A44 1.99462 -0.00018 -0.00004 0.00017 0.00012 1.99474 A45 2.08777 0.00017 -0.00042 0.00168 0.00112 2.08889 A46 2.20023 0.00005 0.00066 -0.00128 -0.00076 2.19947 A47 1.99539 -0.00015 0.00019 -0.00108 -0.00082 1.99457 A48 2.08738 0.00012 -0.00070 0.00214 0.00141 2.08879 A49 2.20029 0.00004 0.00058 -0.00106 -0.00051 2.19978 D1 3.12247 0.00033 0.00699 0.00161 0.00861 3.13108 D2 -0.03259 0.00010 0.00512 -0.00355 0.00157 -0.03102 D3 -2.05894 0.00015 0.00220 0.00039 0.00260 -2.05634 D4 0.01340 0.00012 0.00011 0.00307 0.00318 0.01658 D5 2.09130 0.00013 0.00108 0.00228 0.00336 2.09466 D6 1.06603 -0.00013 -0.00011 -0.00596 -0.00608 1.05995 D7 3.13837 -0.00015 -0.00221 -0.00329 -0.00550 3.13287 D8 -1.06692 -0.00014 -0.00124 -0.00408 -0.00531 -1.07223 D9 3.14000 0.00025 0.01177 -0.00283 0.00894 -3.13425 D10 0.03893 -0.00030 -0.00847 0.00253 -0.00594 0.03300 D11 -0.02908 0.00036 0.00817 -0.00054 0.00763 -0.02145 D12 2.04437 0.00018 0.00801 0.00003 0.00803 2.05240 D13 -2.10816 0.00022 0.00827 0.00049 0.00876 -2.09940 D14 -3.12065 -0.00032 -0.01681 0.00605 -0.01076 -3.13140 D15 -1.04719 -0.00050 -0.01697 0.00662 -0.01035 -1.05755 D16 1.08346 -0.00045 -0.01670 0.00708 -0.00962 1.07384 D17 0.00901 -0.00028 -0.00476 -0.00146 -0.00621 0.00280 D18 -2.03388 -0.00005 -0.00462 -0.00160 -0.00622 -2.04011 D19 2.13335 -0.00014 -0.00292 -0.00487 -0.00779 2.12555 D20 2.05160 -0.00016 -0.00482 -0.00155 -0.00637 2.04523 D21 0.00871 0.00007 -0.00469 -0.00170 -0.00639 0.00232 D22 -2.10725 -0.00003 -0.00299 -0.00497 -0.00796 -2.11521 D23 -2.11334 -0.00021 -0.00519 -0.00033 -0.00553 -2.11887 D24 2.12695 0.00002 -0.00505 -0.00048 -0.00554 2.12140 D25 0.01099 -0.00007 -0.00336 -0.00375 -0.00712 0.00388 D26 1.07620 0.00019 -0.00109 0.00694 0.00584 1.08205 D27 -3.09264 0.00009 0.00047 0.00460 0.00506 -3.08757 D28 -1.07774 0.00026 -0.00094 0.00544 0.00450 -1.07324 D29 -1.04913 0.00009 -0.00231 0.00912 0.00681 -1.04233 D30 1.06521 -0.00002 -0.00075 0.00677 0.00602 1.07124 D31 3.08011 0.00015 -0.00216 0.00761 0.00546 3.08557 D32 3.09814 0.00016 -0.00027 0.00581 0.00554 3.10369 D33 -1.07070 0.00005 0.00129 0.00347 0.00476 -1.06594 D34 0.94420 0.00022 -0.00012 0.00431 0.00420 0.94839 D35 -1.09017 0.00001 0.00291 0.00010 0.00299 -1.08718 D36 3.08025 0.00001 0.00296 0.00103 0.00399 3.08423 D37 1.06745 -0.00021 0.00141 0.00033 0.00172 1.06917 D38 -3.11333 0.00001 0.00194 0.00212 0.00404 -3.10929 D39 1.05709 0.00002 0.00199 0.00305 0.00504 1.06212 D40 -0.95571 -0.00021 0.00044 0.00235 0.00277 -0.95294 D41 1.03414 -0.00002 0.00338 -0.00042 0.00296 1.03710 D42 -1.07863 -0.00002 0.00344 0.00051 0.00395 -1.07467 D43 -3.09142 -0.00025 0.00189 -0.00019 0.00169 -3.08974 D44 -1.05709 -0.00006 0.00063 -0.00111 -0.00048 -1.05757 D45 -3.10678 -0.00010 0.00023 -0.00141 -0.00118 -3.10796 D46 1.06445 -0.00011 0.00148 -0.00160 -0.00012 1.06433 D47 1.04425 0.00007 0.00160 -0.00163 -0.00004 1.04421 D48 -1.00545 0.00004 0.00120 -0.00193 -0.00074 -1.00618 D49 -3.11740 0.00003 0.00245 -0.00212 0.00032 -3.11708 D50 -3.08540 -0.00009 -0.00139 -0.00006 -0.00145 -3.08685 D51 1.14809 -0.00013 -0.00179 -0.00036 -0.00215 1.14594 D52 -0.96386 -0.00013 -0.00053 -0.00055 -0.00109 -0.96495 D53 -1.01189 0.00041 0.01167 -0.00184 0.00982 -1.00207 D54 2.14542 0.00014 0.00548 -0.00183 0.00363 2.14904 D55 3.13775 0.00022 0.01080 -0.00245 0.00834 -3.13710 D56 0.01187 -0.00005 0.00460 -0.00244 0.00214 0.01401 D57 0.99250 0.00037 0.01224 -0.00140 0.01084 1.00334 D58 -2.13338 0.00009 0.00605 -0.00139 0.00464 -2.12874 D59 -1.07319 0.00002 0.00087 -0.00108 -0.00021 -1.07340 D60 1.04831 -0.00007 -0.00072 -0.00063 -0.00135 1.04696 D61 3.09751 0.00004 -0.00057 0.00019 -0.00039 3.09713 D62 3.10811 0.00003 0.00070 0.00021 0.00092 3.10903 D63 -1.05357 -0.00005 -0.00089 0.00066 -0.00023 -1.05380 D64 0.99563 0.00006 -0.00074 0.00148 0.00074 0.99637 D65 0.95721 -0.00005 0.00021 -0.00134 -0.00111 0.95610 D66 3.07871 -0.00013 -0.00138 -0.00089 -0.00226 3.07646 D67 -1.15527 -0.00002 -0.00123 -0.00007 -0.00129 -1.15656 D68 0.98543 0.00054 0.01139 -0.00066 0.01073 0.99616 D69 -2.12224 -0.00033 -0.01851 -0.01776 -0.03631 -2.15855 D70 3.12285 0.00038 0.01026 -0.00097 0.00930 3.13215 D71 0.01518 -0.00049 -0.01964 -0.01807 -0.03774 -0.02256 D72 -1.01972 0.00055 0.01099 0.00037 0.01137 -1.00835 D73 2.15580 -0.00032 -0.01891 -0.01673 -0.03567 2.12013 D74 0.00864 -0.00006 -0.00275 0.00096 -0.00179 0.00685 D75 -2.10215 -0.00008 -0.00122 0.00020 -0.00102 -2.10317 D76 2.10705 -0.00003 -0.00060 -0.00067 -0.00126 2.10578 D77 2.12034 -0.00001 -0.00152 0.00074 -0.00078 2.11956 D78 0.00955 -0.00003 0.00001 -0.00002 -0.00001 0.00953 D79 -2.06444 0.00002 0.00063 -0.00089 -0.00025 -2.06470 D80 -2.08811 -0.00008 -0.00115 0.00009 -0.00106 -2.08917 D81 2.08428 -0.00010 0.00038 -0.00067 -0.00029 2.08399 D82 0.01029 -0.00005 0.00100 -0.00154 -0.00053 0.00976 D83 0.02020 -0.00057 -0.01581 0.00063 -0.01517 0.00502 D84 -3.13830 -0.00028 -0.00915 0.00065 -0.00849 3.13639 D85 3.12530 0.00036 0.01637 0.01908 0.03540 -3.12249 D86 -0.03319 0.00066 0.02302 0.01911 0.04208 0.00888 Item Value Threshold Converged? Maximum Force 0.001552 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.033896 0.001800 NO RMS Displacement 0.004731 0.001200 NO Predicted change in Energy=-8.651775D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809383 2.402729 -0.076637 2 8 0 -0.110237 3.426541 0.569616 3 6 0 1.086296 2.923098 1.088654 4 8 0 1.784621 3.725135 1.686166 5 8 0 -1.882261 2.718141 -0.563945 6 6 0 -0.031177 1.107702 -0.041924 7 1 0 0.206439 0.800980 -1.094015 8 6 0 1.254685 1.461244 0.745417 9 1 0 2.169411 1.343170 0.107705 10 6 0 -0.775753 -0.030682 0.670307 11 1 0 -1.726865 -0.269064 0.133117 12 6 0 1.368967 0.553940 1.979397 13 1 0 2.276035 0.820848 2.575916 14 6 0 0.177327 -1.236319 0.685129 15 1 0 0.425118 -1.530587 -0.365619 16 1 0 -0.342699 -2.102745 1.166759 17 6 0 1.448793 -0.888245 1.454842 18 1 0 2.346402 -0.995006 0.794589 19 1 0 1.580349 -1.583888 2.321438 20 6 0 0.103840 0.671750 2.781643 21 6 0 -1.013617 0.370708 2.098934 22 1 0 -2.033259 0.387637 2.494074 23 1 0 0.154803 0.969440 3.832774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398084 0.000000 3 C 2.285232 1.398051 0.000000 4 O 3.403688 2.219534 1.219813 0.000000 5 O 1.219845 2.219653 3.403737 4.418491 0.000000 6 C 1.511259 2.399426 2.413010 3.624138 2.508492 7 H 2.152337 3.124343 3.168845 4.332523 2.884294 8 C 2.412995 2.399231 1.511021 2.508196 3.624176 9 H 3.166995 3.122594 2.152109 2.883291 4.331017 10 C 2.545692 3.522136 3.516683 4.657645 3.209948 11 H 2.832710 4.057279 4.360829 5.540409 3.071390 12 C 3.520014 3.525246 2.546809 3.211733 4.660776 13 H 4.365568 4.063148 2.836703 3.077016 5.545257 14 C 3.846628 4.673146 4.276658 5.310508 4.630318 15 H 4.132611 5.072907 4.731530 5.803506 4.838907 16 H 4.697139 5.566293 5.225631 6.225710 5.348507 17 C 4.274961 4.672427 3.846015 4.631368 5.308243 18 H 4.718328 5.063177 4.126243 4.836346 5.789186 19 H 5.230172 5.570580 4.698593 5.350797 6.230776 20 C 3.464105 3.539458 2.983287 3.653526 4.396052 21 C 2.983945 3.534547 3.456154 4.387790 3.654574 22 H 3.488126 4.078785 4.258567 5.134961 3.847795 23 H 4.274046 4.093384 3.494948 3.854620 5.151575 6 7 8 9 10 6 C 0.000000 7 H 1.121355 0.000000 8 C 1.548657 2.217719 0.000000 9 H 2.218202 2.364605 1.121312 0.000000 10 C 1.535443 2.183850 2.520747 3.298178 0.000000 11 H 2.191228 2.527551 3.501217 4.216741 1.118040 12 C 2.520475 3.295203 1.535893 2.183306 2.579791 13 H 3.501228 4.213314 2.191800 2.525125 3.697277 14 C 2.463029 2.704957 2.905371 3.309921 1.536925 15 H 2.696952 2.452465 3.297519 3.394859 2.182875 16 H 3.444550 3.720789 3.928254 4.393929 2.174268 17 C 2.900762 3.300545 2.461922 2.704308 2.509883 18 H 3.282380 3.372215 2.688388 2.443400 3.270049 19 H 3.927742 4.386405 3.444232 3.716891 3.269541 20 C 2.860211 3.879169 2.468595 3.444899 2.392662 21 C 2.468121 3.445083 2.857704 3.878446 1.502886 22 H 3.310304 4.249881 3.875695 4.926483 2.254427 23 H 3.881622 4.929940 3.314120 4.251407 3.444906 11 12 13 14 15 11 H 0.000000 12 C 3.697331 0.000000 13 H 4.814393 1.117966 0.000000 14 C 2.205956 2.510013 3.494508 0.000000 15 H 2.543856 3.276462 4.196161 1.118957 0.000000 16 H 2.519269 3.263151 4.170238 1.119414 1.806955 17 C 3.495016 1.536694 2.205025 1.526512 2.185084 18 H 4.189993 2.181372 2.544681 2.185200 2.307436 19 H 4.177939 2.175313 2.516247 2.183297 2.925350 20 C 3.354296 1.502672 2.187003 2.835753 3.854706 21 C 2.186885 2.392607 3.354392 2.449433 3.429125 22 H 2.469666 3.444952 4.331788 3.285758 4.230962 23 H 4.331516 2.254294 2.470101 3.843637 4.893844 16 17 18 19 20 16 H 0.000000 17 C 2.183447 0.000000 18 H 2.932040 1.119390 0.000000 19 H 2.302305 1.119025 1.806900 0.000000 20 C 3.241152 2.450078 3.428635 2.734918 0.000000 21 C 2.727095 2.839590 3.854376 3.255551 1.343662 22 H 3.289645 3.851307 4.897079 4.120059 2.174997 23 H 4.097983 3.283286 4.229979 3.291778 1.093661 21 22 23 21 C 0.000000 22 H 1.093661 0.000000 23 H 2.174830 2.630253 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 -1.454556 -1.142213 -0.183215 2 8 0 -2.205239 0.000792 0.107740 3 6 0 -1.452538 1.143018 -0.180893 4 8 0 -2.000890 2.209879 0.040602 5 8 0 -2.003456 -2.208611 0.039327 6 6 0 -0.103006 -0.774470 -0.750647 7 1 0 -0.025516 -1.182697 -1.792176 8 6 0 -0.102911 0.774187 -0.751555 9 1 0 -0.027814 1.181906 -1.793413 10 6 0 1.071793 -1.290055 0.092920 11 1 0 1.060038 -2.407275 0.134089 12 6 0 1.075857 1.289727 0.087308 13 1 0 1.068692 2.407098 0.123052 14 6 0 2.353690 -0.766873 -0.574283 15 1 0 2.420720 -1.163128 -1.618580 16 1 0 3.239295 -1.151310 -0.007715 17 6 0 2.353169 0.759615 -0.582681 18 1 0 2.409982 1.144242 -1.632380 19 1 0 3.243602 1.150890 -0.029283 20 6 0 0.997132 0.674847 1.456157 21 6 0 0.991430 -0.668799 1.459028 22 1 0 0.944156 -1.310141 2.343641 23 1 0 0.963158 1.320038 2.338579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073516 0.8808602 0.6588615 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1004984258 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)-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001069 -0.000054 -0.000682 Ang= -0.15 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) = -0.160163061085 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9966 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 -0.000073617 0.000061487 0.000074158 2 8 -0.000110634 -0.000032050 0.000076498 3 6 0.000255395 0.000231495 -0.000421587 4 8 -0.000072450 -0.000085008 0.000142949 5 8 0.000131633 -0.000061123 -0.000007566 6 6 0.000065235 0.000264305 -0.000245507 7 1 0.000001594 0.000023573 0.000028803 8 6 -0.000050325 -0.000130517 0.000268255 9 1 -0.000046307 0.000082601 -0.000091623 10 6 0.000072106 0.000271011 0.000117143 11 1 -0.000035374 -0.000085769 0.000008729 12 6 -0.000193407 0.000090795 -0.000103175 13 1 0.000031200 0.000046522 0.000097767 14 6 -0.000095998 -0.000000876 0.000293672 15 1 0.000010015 0.000014925 -0.000141272 16 1 0.000077585 -0.000014438 -0.000053412 17 6 -0.000029498 -0.000144455 -0.000158809 18 1 -0.000027248 -0.000093712 0.000023055 19 1 -0.000004609 -0.000058499 0.000109900 20 6 0.000378589 -0.000336601 0.000271080 21 6 -0.000263027 -0.000459069 -0.000183518 22 1 -0.000008860 0.000022056 -0.000009920 23 1 -0.000011997 0.000393345 -0.000095617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459069 RMS 0.000161732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000272654 RMS 0.000063242 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 8 9 10 11 DE= -7.95D-05 DEPred=-8.65D-05 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 9.83D-02 DXNew= 4.0807D-01 2.9495D-01 Trust test= 9.18D-01 RLast= 9.83D-02 DXMaxT set to 2.95D-01 ITU= 1 -1 1 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00259 0.00456 0.00569 0.00778 0.00809 Eigenvalues --- 0.01523 0.02037 0.02266 0.02635 0.03143 Eigenvalues --- 0.03365 0.04275 0.04425 0.04633 0.04755 Eigenvalues --- 0.04881 0.04938 0.05338 0.05533 0.05753 Eigenvalues --- 0.06087 0.06412 0.07556 0.08240 0.08329 Eigenvalues --- 0.08730 0.08963 0.09194 0.09474 0.10410 Eigenvalues --- 0.12416 0.13848 0.15996 0.16285 0.18468 Eigenvalues --- 0.22229 0.22915 0.24290 0.24984 0.25843 Eigenvalues --- 0.26288 0.26547 0.27558 0.28318 0.28681 Eigenvalues --- 0.29086 0.31227 0.35949 0.36509 0.36951 Eigenvalues --- 0.37189 0.37226 0.37230 0.37230 0.37231 Eigenvalues --- 0.37237 0.37290 0.39923 0.40982 0.41645 Eigenvalues --- 0.50195 0.71580 0.96114 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-3.21103222D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.71527 0.10664 0.17809 Iteration 1 RMS(Cart)= 0.00548540 RMS(Int)= 0.00004750 Iteration 2 RMS(Cart)= 0.00004657 RMS(Int)= 0.00000883 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64200 -0.00002 0.00070 -0.00177 -0.00107 2.64093 R2 2.30517 -0.00013 0.00038 -0.00092 -0.00053 2.30464 R3 2.85587 -0.00003 0.00040 -0.00096 -0.00055 2.85531 R4 2.64193 0.00004 0.00066 -0.00155 -0.00089 2.64105 R5 2.30511 -0.00003 0.00045 -0.00089 -0.00044 2.30468 R6 2.85542 0.00007 0.00028 -0.00040 -0.00011 2.85530 R7 2.11905 -0.00003 0.00017 -0.00041 -0.00024 2.11881 R8 2.92654 -0.00004 0.00005 -0.00001 0.00003 2.92657 R9 2.90157 0.00024 0.00048 -0.00025 0.00023 2.90180 R10 2.11897 0.00001 0.00005 0.00000 0.00005 2.11902 R11 2.90242 0.00012 0.00082 -0.00238 -0.00156 2.90085 R12 2.11279 0.00004 -0.00022 0.00068 0.00046 2.11325 R13 2.90437 0.00002 0.00019 -0.00082 -0.00063 2.90374 R14 2.84004 -0.00013 0.00000 -0.00027 -0.00025 2.83979 R15 2.11265 0.00009 -0.00024 0.00082 0.00058 2.11323 R16 2.90393 0.00022 0.00032 -0.00012 0.00020 2.90413 R17 2.83964 -0.00011 -0.00023 0.00056 0.00033 2.83997 R18 2.11452 0.00013 -0.00027 0.00104 0.00077 2.11529 R19 2.11539 -0.00005 0.00011 -0.00040 -0.00028 2.11510 R20 2.88469 -0.00006 0.00018 -0.00056 -0.00039 2.88430 R21 2.11534 -0.00003 0.00011 -0.00028 -0.00017 2.11517 R22 2.11465 0.00012 -0.00005 0.00039 0.00034 2.11499 R23 2.53915 0.00027 -0.00066 0.00187 0.00123 2.54038 R24 2.06672 0.00001 -0.00012 0.00026 0.00014 2.06686 R25 2.06672 0.00001 0.00000 -0.00010 -0.00010 2.06662 A1 2.02098 0.00004 0.00003 -0.00004 -0.00001 2.02098 A2 1.93841 0.00003 -0.00022 0.00067 0.00045 1.93886 A3 2.32354 -0.00006 0.00022 -0.00079 -0.00058 2.32297 A4 1.91336 -0.00003 0.00006 -0.00016 -0.00009 1.91326 A5 2.02089 0.00004 0.00003 0.00015 0.00017 2.02106 A6 1.93845 0.00000 -0.00017 0.00052 0.00034 1.93879 A7 2.32346 -0.00003 0.00014 -0.00033 -0.00021 2.32325 A8 1.89859 0.00000 0.00032 -0.00044 -0.00011 1.89848 A9 1.81688 0.00002 0.00017 -0.00040 -0.00023 1.81665 A10 1.97825 0.00001 0.00018 -0.00050 -0.00032 1.97793 A11 1.94282 -0.00001 -0.00094 0.00234 0.00140 1.94422 A12 1.91258 0.00002 0.00018 -0.00071 -0.00053 1.91205 A13 1.91353 -0.00005 0.00005 -0.00018 -0.00013 1.91340 A14 1.81710 -0.00002 0.00019 -0.00053 -0.00035 1.81675 A15 1.89861 -0.00005 -0.00004 -0.00081 -0.00086 1.89775 A16 1.97937 0.00004 0.00091 -0.00175 -0.00084 1.97853 A17 1.94352 -0.00003 -0.00021 0.00035 0.00014 1.94366 A18 1.91281 0.00002 -0.00025 0.00032 0.00006 1.91287 A19 1.91136 0.00004 -0.00055 0.00227 0.00172 1.91308 A20 1.92594 0.00000 -0.00011 0.00054 0.00042 1.92637 A21 1.86017 0.00007 -0.00014 0.00164 0.00149 1.86166 A22 1.89618 0.00006 0.00057 -0.00020 0.00038 1.89656 A23 1.94434 -0.00003 0.00073 -0.00242 -0.00170 1.94264 A24 1.95955 -0.00002 -0.00059 0.00129 0.00069 1.96024 A25 1.87391 -0.00007 -0.00043 -0.00082 -0.00125 1.87266 A26 1.92626 -0.00005 0.00012 -0.00062 -0.00050 1.92576 A27 1.85878 0.00007 0.00040 -0.00078 -0.00038 1.85839 A28 1.89650 0.00004 -0.00001 -0.00086 -0.00087 1.89563 A29 1.94341 0.00004 -0.00004 0.00043 0.00039 1.94380 A30 1.96007 -0.00004 -0.00015 -0.00007 -0.00023 1.95984 A31 1.87502 -0.00005 -0.00030 0.00190 0.00160 1.87662 A32 1.91194 -0.00003 0.00011 -0.00003 0.00009 1.91203 A33 1.89994 0.00001 -0.00019 0.00036 0.00017 1.90011 A34 1.92038 0.00006 -0.00026 0.00043 0.00016 1.92054 A35 1.87900 0.00000 -0.00002 0.00002 0.00000 1.87900 A36 1.92731 -0.00002 0.00022 -0.00021 0.00000 1.92731 A37 1.92461 -0.00002 0.00014 -0.00057 -0.00042 1.92419 A38 1.92074 -0.00006 0.00011 -0.00029 -0.00019 1.92056 A39 1.90975 0.00005 -0.00024 0.00048 0.00024 1.91000 A40 1.90199 0.00002 0.00032 -0.00044 -0.00011 1.90188 A41 1.92702 -0.00003 -0.00009 -0.00001 -0.00010 1.92693 A42 1.92480 0.00004 0.00011 -0.00011 0.00000 1.92481 A43 1.87886 -0.00002 -0.00023 0.00039 0.00016 1.87902 A44 1.99474 -0.00004 -0.00005 0.00004 0.00000 1.99473 A45 2.08889 0.00000 -0.00045 0.00111 0.00064 2.08953 A46 2.19947 0.00004 0.00043 -0.00097 -0.00056 2.19891 A47 1.99457 -0.00003 0.00029 -0.00100 -0.00072 1.99385 A48 2.08879 0.00001 -0.00063 0.00180 0.00111 2.08990 A49 2.19978 0.00002 0.00033 -0.00064 -0.00037 2.19940 D1 3.13108 0.00005 -0.00019 0.00677 0.00658 3.13766 D2 -0.03102 0.00003 0.00121 0.00024 0.00145 -0.02957 D3 -2.05634 0.00002 -0.00003 0.00121 0.00118 -2.05516 D4 0.01658 0.00002 -0.00087 0.00350 0.00263 0.01921 D5 2.09466 -0.00001 -0.00061 0.00277 0.00216 2.09682 D6 1.05995 -0.00001 0.00169 -0.00683 -0.00513 1.05482 D7 3.13287 0.00000 0.00085 -0.00453 -0.00368 3.12919 D8 -1.07223 -0.00004 0.00111 -0.00527 -0.00416 -1.07639 D9 -3.13425 0.00004 0.00126 0.00750 0.00877 -3.12548 D10 0.03300 -0.00007 -0.00105 -0.00413 -0.00517 0.02782 D11 -0.02145 0.00008 0.00047 0.00610 0.00657 -0.01489 D12 2.05240 0.00001 0.00030 0.00583 0.00614 2.05854 D13 -2.09940 0.00005 0.00018 0.00697 0.00716 -2.09224 D14 -3.13140 -0.00005 -0.00237 -0.00826 -0.01064 3.14114 D15 -1.05755 -0.00013 -0.00254 -0.00853 -0.01107 -1.06862 D16 1.07384 -0.00009 -0.00266 -0.00739 -0.01005 1.06379 D17 0.00280 -0.00006 0.00023 -0.00551 -0.00528 -0.00248 D18 -2.04011 0.00003 0.00028 -0.00442 -0.00414 -2.04425 D19 2.12555 -0.00002 0.00127 -0.00772 -0.00644 2.11911 D20 2.04523 -0.00005 0.00025 -0.00513 -0.00487 2.04036 D21 0.00232 0.00004 0.00030 -0.00403 -0.00373 -0.00141 D22 -2.11521 0.00000 0.00130 -0.00733 -0.00603 -2.12124 D23 -2.11887 -0.00006 -0.00010 -0.00460 -0.00471 -2.12358 D24 2.12140 0.00003 -0.00006 -0.00351 -0.00357 2.11784 D25 0.00388 -0.00002 0.00094 -0.00681 -0.00587 -0.00199 D26 1.08205 0.00003 -0.00202 0.00787 0.00585 1.08790 D27 -3.08757 0.00003 -0.00129 0.00625 0.00496 -3.08261 D28 -1.07324 0.00001 -0.00158 0.00604 0.00446 -1.06878 D29 -1.04233 0.00001 -0.00268 0.00929 0.00660 -1.03572 D30 1.07124 0.00001 -0.00196 0.00767 0.00571 1.07694 D31 3.08557 -0.00001 -0.00225 0.00746 0.00521 3.09078 D32 3.10369 0.00003 -0.00166 0.00695 0.00529 3.10897 D33 -1.06594 0.00004 -0.00094 0.00533 0.00439 -1.06154 D34 0.94839 0.00002 -0.00123 0.00513 0.00390 0.95229 D35 -1.08718 0.00005 0.00009 0.00280 0.00289 -1.08429 D36 3.08423 -0.00001 -0.00018 0.00311 0.00293 3.08717 D37 1.06917 0.00000 -0.00003 0.00173 0.00170 1.07087 D38 -3.10929 0.00004 -0.00052 0.00431 0.00379 -3.10550 D39 1.06212 -0.00002 -0.00079 0.00463 0.00384 1.06596 D40 -0.95294 -0.00001 -0.00065 0.00324 0.00260 -0.95034 D41 1.03710 0.00004 0.00025 0.00221 0.00246 1.03956 D42 -1.07467 -0.00002 -0.00001 0.00252 0.00251 -1.07216 D43 -3.08974 -0.00001 0.00013 0.00114 0.00127 -3.08847 D44 -1.05757 0.00000 0.00034 -0.00066 -0.00031 -1.05788 D45 -3.10796 0.00001 0.00041 -0.00087 -0.00046 -3.10842 D46 1.06433 -0.00001 0.00051 -0.00066 -0.00015 1.06418 D47 1.04421 0.00003 0.00053 -0.00036 0.00017 1.04438 D48 -1.00618 0.00004 0.00060 -0.00058 0.00002 -1.00616 D49 -3.11708 0.00001 0.00070 -0.00037 0.00033 -3.11675 D50 -3.08685 -0.00007 -0.00004 -0.00084 -0.00088 -3.08773 D51 1.14594 -0.00006 0.00003 -0.00106 -0.00103 1.14491 D52 -0.96495 -0.00008 0.00014 -0.00085 -0.00072 -0.96567 D53 -1.00207 0.00006 0.00098 0.00495 0.00593 -0.99614 D54 2.14904 -0.00005 0.00074 -0.01273 -0.01199 2.13705 D55 -3.13710 0.00003 0.00112 0.00356 0.00467 -3.13243 D56 0.01401 -0.00008 0.00088 -0.01412 -0.01325 0.00076 D57 1.00334 0.00013 0.00087 0.00634 0.00722 1.01056 D58 -2.12874 0.00002 0.00063 -0.01133 -0.01070 -2.13944 D59 -1.07340 0.00003 0.00034 0.00005 0.00039 -1.07301 D60 1.04696 -0.00002 0.00015 0.00016 0.00031 1.04727 D61 3.09713 0.00000 -0.00008 0.00065 0.00057 3.09770 D62 3.10903 0.00003 -0.00003 0.00104 0.00101 3.11004 D63 -1.05380 -0.00002 -0.00022 0.00115 0.00093 -1.05286 D64 0.99637 0.00000 -0.00045 0.00164 0.00120 0.99757 D65 0.95610 0.00008 0.00038 -0.00041 -0.00003 0.95607 D66 3.07646 0.00003 0.00020 -0.00030 -0.00011 3.07635 D67 -1.15656 0.00005 -0.00003 0.00019 0.00016 -1.15641 D68 0.99616 0.00006 0.00063 0.00627 0.00690 1.00306 D69 -2.15855 0.00018 0.00435 0.02105 0.02541 -2.13314 D70 3.13215 0.00000 0.00067 0.00484 0.00551 3.13766 D71 -0.02256 0.00012 0.00439 0.01962 0.02402 0.00146 D72 -1.00835 -0.00001 0.00032 0.00664 0.00696 -1.00139 D73 2.12013 0.00011 0.00404 0.02142 0.02546 2.14559 D74 0.00685 -0.00002 -0.00038 -0.00126 -0.00164 0.00521 D75 -2.10317 -0.00002 -0.00010 -0.00166 -0.00176 -2.10493 D76 2.10578 0.00000 0.00017 -0.00206 -0.00190 2.10389 D77 2.11956 -0.00004 -0.00027 -0.00115 -0.00142 2.11813 D78 0.00953 -0.00004 0.00001 -0.00155 -0.00154 0.00799 D79 -2.06470 -0.00002 0.00028 -0.00195 -0.00168 -2.06638 D80 -2.08917 -0.00006 -0.00007 -0.00161 -0.00169 -2.09086 D81 2.08399 -0.00006 0.00021 -0.00201 -0.00181 2.08219 D82 0.00976 -0.00004 0.00048 -0.00242 -0.00194 0.00782 D83 0.00502 -0.00008 -0.00079 -0.00912 -0.00992 -0.00490 D84 3.13639 0.00003 -0.00054 0.00988 0.00933 -3.13746 D85 -3.12249 -0.00021 -0.00478 -0.02502 -0.02979 3.13091 D86 0.00888 -0.00009 -0.00453 -0.00601 -0.01054 -0.00166 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.050141 0.001800 NO RMS Displacement 0.005489 0.001200 NO Predicted change in Energy=-1.580443D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810897 2.402528 -0.068501 2 8 0 -0.109582 3.424677 0.576811 3 6 0 1.090187 2.921122 1.086927 4 8 0 1.786591 3.719413 1.691190 5 8 0 -1.883481 2.719764 -0.554564 6 6 0 -0.032373 1.107857 -0.041254 7 1 0 0.201141 0.804941 -1.095230 8 6 0 1.255364 1.458845 0.744191 9 1 0 2.168958 1.339740 0.105002 10 6 0 -0.774879 -0.033328 0.668918 11 1 0 -1.724901 -0.274177 0.130392 12 6 0 1.368542 0.553345 1.978568 13 1 0 2.275264 0.821622 2.575577 14 6 0 0.179185 -1.237759 0.683842 15 1 0 0.428385 -1.531285 -0.367211 16 1 0 -0.340140 -2.104958 1.164484 17 6 0 1.449408 -0.889256 1.455005 18 1 0 2.347804 -0.996490 0.796054 19 1 0 1.579683 -1.584356 2.322464 20 6 0 0.102579 0.673742 2.779436 21 6 0 -1.014302 0.364700 2.098085 22 1 0 -2.034731 0.389869 2.490605 23 1 0 0.150032 0.995973 3.823547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397518 0.000000 3 C 2.284310 1.397581 0.000000 4 O 3.402593 2.219050 1.219582 0.000000 5 O 1.219562 2.218924 3.402608 4.417254 0.000000 6 C 1.510966 2.399088 2.412647 3.623564 2.507655 7 H 2.151902 3.123346 3.167086 4.332659 2.881756 8 C 2.412560 2.399082 1.510962 2.507823 3.623401 9 H 3.168463 3.124310 2.151439 2.885315 4.331484 10 C 2.545287 3.522628 3.518804 4.657170 3.210207 11 H 2.835439 4.060796 4.364587 5.542150 3.075386 12 C 3.515669 3.520557 2.545363 3.206452 4.656800 13 H 4.360596 4.056902 2.833440 3.068897 5.540386 14 C 3.846813 4.672596 4.276528 5.307735 4.631439 15 H 4.135207 5.073672 4.730373 5.800997 4.842649 16 H 4.696733 5.565553 5.226216 6.222837 5.349297 17 C 4.273862 4.670299 3.844932 4.627019 5.307687 18 H 4.719975 5.062956 4.124789 4.832801 5.791242 19 H 5.227507 5.566986 4.697392 5.345211 6.228663 20 C 3.454546 3.530470 2.981723 3.646407 4.387049 21 C 2.981311 3.535004 3.462168 4.389153 3.652170 22 H 3.478159 4.071715 4.259421 5.131026 3.837231 23 H 4.248508 4.062918 3.475512 3.826538 5.125864 6 7 8 9 10 6 C 0.000000 7 H 1.121228 0.000000 8 C 1.548672 2.218659 0.000000 9 H 2.218337 2.366193 1.121339 0.000000 10 C 1.535566 2.183468 2.520741 3.296892 0.000000 11 H 2.191832 2.525131 3.501727 4.215152 1.118284 12 C 2.519866 3.297629 1.535065 2.183880 2.579462 13 H 3.500703 4.216288 2.190940 2.526557 3.697251 14 C 2.464231 2.708912 2.904045 3.307227 1.536591 15 H 2.698817 2.457560 3.295449 3.390481 2.182953 16 H 3.445389 3.723816 3.927209 4.391358 2.173990 17 C 2.902228 3.306383 2.460993 2.703458 2.509581 18 H 3.285514 3.380868 2.687895 2.442848 3.270320 19 H 3.928600 4.392009 3.443428 3.716816 3.268618 20 C 2.857090 3.878140 2.467290 3.444717 2.392523 21 C 2.468448 3.445050 2.860343 3.880235 1.502753 22 H 3.306849 4.246130 3.875229 4.925886 2.254964 23 H 3.870720 4.922751 3.304307 4.245211 3.444794 11 12 13 14 15 11 H 0.000000 12 C 3.697288 0.000000 13 H 4.814668 1.118274 0.000000 14 C 2.204618 2.509768 3.494747 0.000000 15 H 2.542553 3.276012 4.196086 1.119362 0.000000 16 H 2.517671 3.263266 4.170899 1.119263 1.807159 17 C 3.494161 1.536800 2.205634 1.526307 2.185214 18 H 4.189483 2.181577 2.545092 2.184882 2.307240 19 H 4.176365 2.175456 2.517266 2.183256 2.926201 20 C 3.354947 1.502847 2.187233 2.837467 3.856123 21 C 2.187448 2.393286 3.355297 2.447931 3.428380 22 H 2.471347 3.445457 4.332400 3.288615 4.233780 23 H 4.332210 2.254914 2.470717 3.853330 4.901731 16 17 18 19 20 16 H 0.000000 17 C 2.182847 0.000000 18 H 2.930783 1.119299 0.000000 19 H 2.301666 1.119205 1.807076 0.000000 20 C 3.244264 2.451740 3.429943 2.736725 0.000000 21 C 2.724943 2.838278 3.853813 3.252371 1.344310 22 H 3.294601 3.853291 4.898990 4.121872 2.175340 23 H 4.114202 3.294307 4.238611 3.309872 1.093733 21 22 23 21 C 0.000000 22 H 1.093610 0.000000 23 H 2.175178 2.630073 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 -1.451524 -1.142605 -0.182457 2 8 0 -2.203481 -0.000762 0.107046 3 6 0 -1.453954 1.141700 -0.186592 4 8 0 -1.999971 2.207981 0.042079 5 8 0 -2.000254 -2.209271 0.037660 6 6 0 -0.101446 -0.774424 -0.752326 7 1 0 -0.025375 -1.183771 -1.793384 8 6 0 -0.102163 0.774248 -0.752847 9 1 0 -0.024977 1.182422 -1.794403 10 6 0 1.074915 -1.289454 0.089626 11 1 0 1.067479 -2.407110 0.126355 12 6 0 1.071879 1.290006 0.090979 13 1 0 1.061172 2.407552 0.129869 14 6 0 2.356274 -0.761170 -0.573810 15 1 0 2.425859 -1.153868 -1.619716 16 1 0 3.241943 -1.145166 -0.007340 17 6 0 2.352523 0.765129 -0.577011 18 1 0 2.411828 1.153323 -1.625161 19 1 0 3.240433 1.156468 -0.019257 20 6 0 0.988325 0.671231 1.457977 21 6 0 0.993381 -0.673069 1.457723 22 1 0 0.936699 -1.316517 2.340188 23 1 0 0.925317 1.313532 2.341001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3077767 0.8817619 0.6594522 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.1913060855 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)-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000774 0.000628 -0.000655 Ang= -0.14 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) = -0.160147591174 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9966 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 0.000245434 -0.000126171 -0.000635797 2 8 -0.000045611 0.000599265 -0.000098963 3 6 -0.000384746 -0.000446704 0.001061825 4 8 0.000584041 0.000472897 -0.000097526 5 8 -0.000695212 0.000082442 -0.000094567 6 6 -0.000047028 -0.000237241 0.000137574 7 1 0.000117626 0.000017224 -0.000000106 8 6 0.000164401 0.000430521 -0.000847719 9 1 -0.000052247 -0.000108835 -0.000051267 10 6 -0.000162671 -0.000654063 0.000297181 11 1 0.000023708 0.000107370 0.000091914 12 6 -0.000014879 -0.000282280 0.000403581 13 1 -0.000102459 -0.000083936 0.000056141 14 6 0.000177018 -0.000142777 -0.000195998 15 1 -0.000029431 0.000073972 0.000080120 16 1 -0.000007552 -0.000100205 -0.000044859 17 6 -0.000018521 -0.000053442 0.000164253 18 1 0.000032396 -0.000080764 0.000024903 19 1 -0.000004889 0.000014036 0.000024503 20 6 -0.000294015 0.000159289 -0.000334019 21 6 0.000385048 0.001273974 -0.000109631 22 1 0.000018273 -0.000422342 0.000080513 23 1 0.000111315 -0.000492230 0.000087943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001273974 RMS 0.000337823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000670563 RMS 0.000150881 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 8 9 10 11 12 DE= 1.55D-05 DEPred=-1.58D-05 R=-9.79D-01 Trust test=-9.79D-01 RLast= 7.09D-02 DXMaxT set to 1.47D-01 ITU= -1 1 -1 1 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00290 0.00492 0.00760 0.00810 0.01414 Eigenvalues --- 0.01475 0.01938 0.02265 0.02455 0.03113 Eigenvalues --- 0.03372 0.04327 0.04446 0.04633 0.04743 Eigenvalues --- 0.04933 0.05037 0.05336 0.05527 0.05762 Eigenvalues --- 0.06103 0.06399 0.07578 0.08193 0.08300 Eigenvalues --- 0.08727 0.08981 0.09231 0.09470 0.10410 Eigenvalues --- 0.12428 0.13947 0.16000 0.16267 0.18426 Eigenvalues --- 0.22245 0.23042 0.24258 0.24984 0.25866 Eigenvalues --- 0.26279 0.26551 0.27802 0.28333 0.28620 Eigenvalues --- 0.30063 0.31314 0.35459 0.36287 0.36962 Eigenvalues --- 0.37186 0.37226 0.37230 0.37230 0.37231 Eigenvalues --- 0.37239 0.37397 0.39925 0.41027 0.41790 Eigenvalues --- 0.50042 0.71238 0.93934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-9.43597465D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.30974 0.58857 0.05416 0.04754 Iteration 1 RMS(Cart)= 0.00357918 RMS(Int)= 0.00002301 Iteration 2 RMS(Cart)= 0.00002021 RMS(Int)= 0.00000687 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64093 0.00060 0.00096 -0.00016 0.00079 2.64172 R2 2.30464 0.00067 0.00050 -0.00010 0.00040 2.30503 R3 2.85531 0.00038 0.00051 0.00006 0.00057 2.85588 R4 2.64105 0.00054 0.00082 -0.00005 0.00077 2.64181 R5 2.30468 0.00059 0.00045 -0.00003 0.00041 2.30509 R6 2.85530 0.00036 0.00018 0.00043 0.00060 2.85591 R7 2.11881 0.00002 0.00023 -0.00004 0.00018 2.11900 R8 2.92657 0.00010 0.00002 0.00029 0.00032 2.92688 R9 2.90180 0.00027 -0.00004 0.00054 0.00050 2.90230 R10 2.11902 0.00000 -0.00001 0.00016 0.00015 2.11917 R11 2.90085 0.00061 0.00133 -0.00012 0.00121 2.90207 R12 2.11325 -0.00009 -0.00038 0.00027 -0.00011 2.11314 R13 2.90374 0.00016 0.00050 -0.00025 0.00025 2.90399 R14 2.83979 0.00000 0.00020 -0.00010 0.00011 2.83990 R15 2.11323 -0.00007 -0.00047 0.00038 -0.00009 2.11314 R16 2.90413 0.00005 -0.00007 0.00029 0.00022 2.90435 R17 2.83997 -0.00016 -0.00028 -0.00010 -0.00040 2.83957 R18 2.11529 -0.00010 -0.00061 0.00054 -0.00006 2.11522 R19 2.11510 0.00006 0.00023 -0.00010 0.00013 2.11523 R20 2.88430 -0.00006 0.00033 -0.00013 0.00020 2.88450 R21 2.11517 0.00002 0.00016 -0.00001 0.00015 2.11531 R22 2.11499 0.00001 -0.00025 0.00034 0.00009 2.11508 R23 2.54038 -0.00035 -0.00106 0.00038 -0.00068 2.53970 R24 2.06686 -0.00006 -0.00014 -0.00003 -0.00016 2.06669 R25 2.06662 0.00000 0.00006 -0.00013 -0.00006 2.06656 A1 2.02098 0.00008 0.00001 0.00015 0.00016 2.02114 A2 1.93886 -0.00007 -0.00038 0.00017 -0.00020 1.93866 A3 2.32297 -0.00001 0.00047 -0.00040 0.00008 2.32304 A4 1.91326 -0.00004 0.00009 -0.00004 0.00004 1.91331 A5 2.02106 0.00010 -0.00012 0.00016 0.00006 2.02111 A6 1.93879 -0.00010 -0.00029 0.00006 -0.00022 1.93857 A7 2.32325 0.00000 0.00019 -0.00024 -0.00005 2.32321 A8 1.89848 -0.00010 0.00017 -0.00013 0.00005 1.89853 A9 1.81665 0.00006 0.00021 -0.00006 0.00015 1.81680 A10 1.97793 0.00007 0.00028 0.00040 0.00068 1.97861 A11 1.94422 -0.00003 -0.00124 0.00050 -0.00074 1.94348 A12 1.91205 0.00005 0.00041 -0.00028 0.00013 1.91218 A13 1.91340 -0.00005 0.00009 -0.00039 -0.00029 1.91311 A14 1.81675 0.00015 0.00029 -0.00017 0.00012 1.81687 A15 1.89775 0.00003 0.00058 -0.00034 0.00025 1.89800 A16 1.97853 -0.00004 0.00085 -0.00027 0.00058 1.97911 A17 1.94366 -0.00005 -0.00016 -0.00043 -0.00059 1.94307 A18 1.91287 -0.00012 -0.00010 0.00000 -0.00010 1.91277 A19 1.91308 0.00004 -0.00137 0.00111 -0.00026 1.91283 A20 1.92637 -0.00007 -0.00034 0.00038 0.00004 1.92641 A21 1.86166 0.00013 -0.00110 0.00089 -0.00021 1.86145 A22 1.89656 -0.00009 -0.00013 0.00005 -0.00008 1.89648 A23 1.94264 -0.00003 0.00140 -0.00114 0.00026 1.94290 A24 1.96024 0.00005 -0.00064 0.00021 -0.00043 1.95981 A25 1.87266 0.00001 0.00078 -0.00035 0.00044 1.87310 A26 1.92576 0.00008 0.00038 0.00012 0.00050 1.92626 A27 1.85839 0.00011 0.00040 0.00065 0.00106 1.85945 A28 1.89563 -0.00006 0.00064 -0.00051 0.00013 1.89576 A29 1.94380 -0.00011 -0.00028 -0.00001 -0.00029 1.94351 A30 1.95984 0.00000 0.00012 -0.00053 -0.00041 1.95942 A31 1.87662 -0.00002 -0.00126 0.00034 -0.00093 1.87569 A32 1.91203 -0.00001 -0.00006 -0.00022 -0.00028 1.91175 A33 1.90011 0.00003 -0.00016 0.00026 0.00009 1.90020 A34 1.92054 -0.00005 -0.00018 0.00006 -0.00011 1.92043 A35 1.87900 -0.00002 -0.00001 -0.00013 -0.00014 1.87886 A36 1.92731 0.00008 0.00006 0.00008 0.00013 1.92745 A37 1.92419 -0.00004 0.00035 -0.00005 0.00030 1.92449 A38 1.92056 0.00001 0.00016 -0.00024 -0.00008 1.92047 A39 1.91000 0.00002 -0.00023 0.00033 0.00011 1.91010 A40 1.90188 -0.00001 0.00015 -0.00017 -0.00001 1.90187 A41 1.92693 0.00001 0.00006 0.00018 0.00024 1.92717 A42 1.92481 -0.00002 0.00003 0.00003 0.00006 1.92486 A43 1.87902 -0.00002 -0.00019 -0.00013 -0.00032 1.87871 A44 1.99473 0.00006 -0.00001 -0.00010 -0.00008 1.99465 A45 2.08953 -0.00010 -0.00059 0.00020 -0.00036 2.08917 A46 2.19891 0.00004 0.00052 -0.00010 0.00044 2.19936 A47 1.99385 0.00007 0.00060 -0.00026 0.00033 1.99418 A48 2.08990 -0.00008 -0.00097 0.00047 -0.00054 2.08936 A49 2.19940 0.00002 0.00036 -0.00014 0.00017 2.19958 D1 3.13766 -0.00014 -0.00481 0.00116 -0.00365 3.13401 D2 -0.02957 -0.00003 -0.00072 -0.00160 -0.00231 -0.03188 D3 -2.05516 -0.00003 -0.00089 0.00104 0.00015 -2.05500 D4 0.01921 -0.00008 -0.00213 0.00152 -0.00061 0.01860 D5 2.09682 -0.00007 -0.00174 0.00123 -0.00051 2.09631 D6 1.05482 0.00011 0.00415 -0.00235 0.00180 1.05662 D7 3.12919 0.00006 0.00291 -0.00186 0.00104 3.13023 D8 -1.07639 0.00008 0.00330 -0.00216 0.00114 -1.07524 D9 -3.12548 -0.00016 -0.00595 -0.00043 -0.00638 -3.13186 D10 0.02782 0.00013 0.00344 0.00098 0.00443 0.03225 D11 -0.01489 -0.00018 -0.00460 -0.00001 -0.00461 -0.01950 D12 2.05854 -0.00015 -0.00436 -0.00075 -0.00512 2.05342 D13 -2.09224 -0.00010 -0.00512 0.00025 -0.00487 -2.09711 D14 3.14114 0.00018 0.00699 0.00173 0.00871 -3.13333 D15 -1.06862 0.00022 0.00723 0.00098 0.00821 -1.06041 D16 1.06379 0.00026 0.00647 0.00198 0.00845 1.07224 D17 -0.00248 0.00015 0.00387 -0.00087 0.00300 0.00052 D18 -2.04425 0.00005 0.00309 -0.00017 0.00292 -2.04132 D19 2.11911 0.00012 0.00498 -0.00129 0.00370 2.12281 D20 2.04036 0.00006 0.00359 -0.00081 0.00278 2.04314 D21 -0.00141 -0.00004 0.00282 -0.00012 0.00271 0.00129 D22 -2.12124 0.00003 0.00471 -0.00123 0.00348 -2.11775 D23 -2.12358 0.00006 0.00336 -0.00111 0.00226 -2.12132 D24 2.11784 -0.00004 0.00259 -0.00041 0.00218 2.12002 D25 -0.00199 0.00003 0.00448 -0.00153 0.00296 0.00097 D26 1.08790 -0.00012 -0.00473 0.00190 -0.00283 1.08508 D27 -3.08261 -0.00012 -0.00390 0.00128 -0.00262 -3.08524 D28 -1.06878 -0.00008 -0.00362 0.00136 -0.00226 -1.07104 D29 -1.03572 -0.00007 -0.00545 0.00200 -0.00345 -1.03917 D30 1.07694 -0.00007 -0.00462 0.00137 -0.00324 1.07370 D31 3.09078 -0.00003 -0.00434 0.00145 -0.00288 3.08790 D32 3.10897 -0.00003 -0.00424 0.00181 -0.00242 3.10655 D33 -1.06154 -0.00003 -0.00341 0.00119 -0.00221 -1.06376 D34 0.95229 0.00001 -0.00313 0.00127 -0.00185 0.95044 D35 -1.08429 0.00002 -0.00205 0.00081 -0.00124 -1.08553 D36 3.08717 0.00004 -0.00218 0.00036 -0.00182 3.08535 D37 1.07087 0.00004 -0.00122 -0.00012 -0.00134 1.06952 D38 -3.10550 -0.00006 -0.00286 0.00119 -0.00167 -3.10718 D39 1.06596 -0.00004 -0.00299 0.00074 -0.00225 1.06371 D40 -0.95034 -0.00004 -0.00204 0.00026 -0.00178 -0.95212 D41 1.03956 0.00006 -0.00171 0.00100 -0.00071 1.03885 D42 -1.07216 0.00008 -0.00184 0.00055 -0.00128 -1.07345 D43 -3.08847 0.00008 -0.00089 0.00007 -0.00081 -3.08928 D44 -1.05788 0.00003 0.00032 0.00040 0.00073 -1.05715 D45 -3.10842 0.00004 0.00046 0.00054 0.00100 -3.10742 D46 1.06418 0.00010 0.00024 0.00039 0.00064 1.06482 D47 1.04438 0.00001 0.00003 0.00076 0.00079 1.04517 D48 -1.00616 0.00002 0.00016 0.00090 0.00106 -1.00510 D49 -3.11675 0.00007 -0.00005 0.00075 0.00070 -3.11605 D50 -3.08773 0.00006 0.00064 0.00008 0.00071 -3.08702 D51 1.14491 0.00007 0.00077 0.00021 0.00098 1.14589 D52 -0.96567 0.00013 0.00056 0.00007 0.00062 -0.96505 D53 -0.99614 -0.00026 -0.00408 0.00144 -0.00265 -0.99878 D54 2.13705 0.00009 0.00838 0.00963 0.01801 2.15507 D55 -3.13243 -0.00015 -0.00314 0.00078 -0.00236 -3.13478 D56 0.00076 0.00020 0.00932 0.00898 0.01831 0.01907 D57 1.01056 -0.00015 -0.00503 0.00232 -0.00271 1.00785 D58 -2.13944 0.00020 0.00744 0.01052 0.01796 -2.12149 D59 -1.07301 0.00001 -0.00017 0.00073 0.00055 -1.07246 D60 1.04727 0.00005 -0.00014 0.00101 0.00087 1.04814 D61 3.09770 0.00003 -0.00041 0.00095 0.00054 3.09825 D62 3.11004 -0.00009 -0.00073 0.00018 -0.00055 3.10949 D63 -1.05286 -0.00005 -0.00070 0.00047 -0.00023 -1.05309 D64 0.99757 -0.00007 -0.00096 0.00041 -0.00056 0.99701 D65 0.95607 -0.00001 0.00015 0.00063 0.00078 0.95685 D66 3.07635 0.00003 0.00019 0.00091 0.00110 3.07745 D67 -1.15641 0.00001 -0.00008 0.00085 0.00077 -1.15563 D68 1.00306 -0.00001 -0.00487 0.00253 -0.00234 1.00072 D69 -2.13314 -0.00018 -0.01544 0.00264 -0.01280 -2.14595 D70 3.13766 0.00005 -0.00387 0.00197 -0.00189 3.13577 D71 0.00146 -0.00012 -0.01444 0.00209 -0.01235 -0.01089 D72 -1.00139 -0.00011 -0.00501 0.00185 -0.00317 -1.00456 D73 2.14559 -0.00028 -0.01558 0.00196 -0.01362 2.13197 D74 0.00521 -0.00001 0.00108 -0.00107 0.00001 0.00522 D75 -2.10493 -0.00005 0.00121 -0.00144 -0.00023 -2.10516 D76 2.10389 -0.00003 0.00139 -0.00141 -0.00003 2.10386 D77 2.11813 0.00000 0.00093 -0.00126 -0.00033 2.11781 D78 0.00799 -0.00004 0.00107 -0.00163 -0.00056 0.00743 D79 -2.06638 -0.00002 0.00124 -0.00160 -0.00036 -2.06674 D80 -2.09086 0.00000 0.00117 -0.00140 -0.00023 -2.09108 D81 2.08219 -0.00004 0.00131 -0.00177 -0.00046 2.08172 D82 0.00782 -0.00002 0.00148 -0.00174 -0.00026 0.00756 D83 -0.00490 0.00015 0.00702 -0.00307 0.00396 -0.00094 D84 -3.13746 -0.00022 -0.00637 -0.01187 -0.01823 3.12749 D85 3.13091 0.00034 0.01837 -0.00319 0.01518 -3.13709 D86 -0.00166 -0.00004 0.00499 -0.01199 -0.00700 -0.00866 Item Value Threshold Converged? Maximum Force 0.000671 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.024008 0.001800 NO RMS Displacement 0.003579 0.001200 NO Predicted change in Energy=-2.276135D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809908 2.403900 -0.073156 2 8 0 -0.109024 3.427108 0.571852 3 6 0 1.088385 2.922985 1.088032 4 8 0 1.787323 3.723693 1.686586 5 8 0 -1.882224 2.720433 -0.560789 6 6 0 -0.031856 1.108683 -0.041850 7 1 0 0.203830 0.803655 -1.094836 8 6 0 1.255082 1.460668 0.744792 9 1 0 2.168973 1.342361 0.105740 10 6 0 -0.775321 -0.031458 0.669573 11 1 0 -1.725961 -0.271502 0.131903 12 6 0 1.368594 0.553745 1.978891 13 1 0 2.275363 0.821021 2.576188 14 6 0 0.177768 -1.236830 0.684572 15 1 0 0.426473 -1.530441 -0.366539 16 1 0 -0.342344 -2.103720 1.165085 17 6 0 1.448414 -0.889143 1.455618 18 1 0 2.346919 -0.997375 0.796847 19 1 0 1.578256 -1.584153 2.323276 20 6 0 0.103196 0.673568 2.780345 21 6 0 -1.013936 0.368059 2.098520 22 1 0 -2.032815 0.378002 2.495631 23 1 0 0.152648 0.983269 3.828058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.397937 0.000000 3 C 2.285021 1.397988 0.000000 4 O 3.403550 2.219623 1.219801 0.000000 5 O 1.219771 2.219573 3.403551 4.418461 0.000000 6 C 1.511268 2.399517 2.413144 3.624249 2.508166 7 H 2.152273 3.123817 3.168424 4.332480 2.882857 8 C 2.413070 2.399496 1.511282 2.508294 3.624119 9 H 3.167427 3.122931 2.151961 2.883656 4.330766 10 C 2.546333 3.523518 3.518130 4.658606 3.211219 11 H 2.835310 4.060512 4.363425 5.542724 3.075047 12 C 3.518500 3.524107 2.546654 3.210817 4.659649 13 H 4.363877 4.061324 2.835803 3.074911 5.543819 14 C 3.847671 4.674107 4.277389 5.310506 4.631892 15 H 4.134459 5.073916 4.731480 5.802857 4.841255 16 H 4.697925 5.567443 5.226919 6.226249 5.349984 17 C 4.275664 4.672973 3.846694 4.631032 5.309246 18 H 4.721348 5.065405 4.127701 4.836658 5.792316 19 H 5.229797 5.570200 4.698946 5.349982 6.230747 20 C 3.459809 3.536165 2.982348 3.651829 4.392577 21 C 2.983698 3.536575 3.459550 4.390560 3.655068 22 H 3.492625 4.086434 4.266165 5.142145 3.853747 23 H 4.261945 4.079669 3.485089 3.842914 5.140081 6 7 8 9 10 6 C 0.000000 7 H 1.121325 0.000000 8 C 1.548841 2.218339 0.000000 9 H 2.218115 2.365031 1.121419 0.000000 10 C 1.535833 2.183870 2.520839 3.297597 0.000000 11 H 2.192052 2.526845 3.501808 4.216130 1.118226 12 C 2.520439 3.296503 1.535707 2.184312 2.579369 13 H 3.501448 4.215207 2.191834 2.527099 3.697103 14 C 2.464358 2.707499 2.905292 3.309406 1.536725 15 H 2.698233 2.455197 3.296722 3.392984 2.182839 16 H 3.445668 3.722684 3.928521 4.393677 2.174229 17 C 2.902571 3.304447 2.462572 2.705732 2.509679 18 H 3.285949 3.378610 2.690128 2.446152 3.270715 19 H 3.929077 4.390235 3.444849 3.718991 3.268779 20 C 2.858732 3.878670 2.467761 3.445030 2.392532 21 C 2.468642 3.445319 2.859163 3.879606 1.502811 22 H 3.313086 4.251496 3.879158 4.929157 2.254648 23 H 3.876334 4.926436 3.309049 4.248549 3.444826 11 12 13 14 15 11 H 0.000000 12 C 3.697117 0.000000 13 H 4.814430 1.118227 0.000000 14 C 2.204878 2.509877 3.494691 0.000000 15 H 2.542901 3.276044 4.196118 1.119329 0.000000 16 H 2.517715 3.263695 4.171056 1.119334 1.807097 17 C 3.494333 1.536916 2.205489 1.526413 2.185379 18 H 4.190155 2.181816 2.545140 2.185214 2.307756 19 H 4.176484 2.175584 2.516900 2.183425 2.926532 20 C 3.354582 1.502637 2.186717 2.836801 3.855521 21 C 2.187145 2.392747 3.354524 2.448484 3.428643 22 H 2.470471 3.444923 4.331646 3.282422 4.228743 23 H 4.331881 2.254426 2.469701 3.848502 4.897791 16 17 18 19 20 16 H 0.000000 17 C 2.183214 0.000000 18 H 2.931166 1.119376 0.000000 19 H 2.302186 1.119253 1.806969 0.000000 20 C 3.243593 2.450832 3.429374 2.735327 0.000000 21 C 2.726174 2.838494 3.854102 3.252860 1.343951 22 H 3.284355 3.847888 4.894855 4.113343 2.175078 23 H 4.106817 3.288375 4.233913 3.299755 1.093647 21 22 23 21 C 0.000000 22 H 1.093577 0.000000 23 H 2.175018 2.630202 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 -1.453406 -1.142882 -0.181965 2 8 0 -2.205285 -0.000562 0.107881 3 6 0 -1.453936 1.142139 -0.182085 4 8 0 -2.002251 2.208734 0.040714 5 8 0 -2.002024 -2.209727 0.038722 6 6 0 -0.102748 -0.774552 -0.751164 7 1 0 -0.026320 -1.183184 -1.792581 8 6 0 -0.103314 0.774289 -0.751715 9 1 0 -0.028515 1.181846 -1.793772 10 6 0 1.074032 -1.289349 0.090832 11 1 0 1.065344 -2.406859 0.129875 12 6 0 1.073948 1.290020 0.088804 13 1 0 1.065021 2.407570 0.126647 14 6 0 2.355285 -0.763503 -0.575051 15 1 0 2.422705 -1.157775 -1.620470 16 1 0 3.241348 -1.148099 -0.009467 17 6 0 2.353255 0.762901 -0.580248 18 1 0 2.411868 1.149940 -1.628946 19 1 0 3.242339 1.154039 -0.024129 20 6 0 0.993314 0.673335 1.456691 21 6 0 0.994014 -0.670615 1.458022 22 1 0 0.954531 -1.312958 2.342187 23 1 0 0.945500 1.317227 2.339403 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3075139 0.8807680 0.6587904 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0925432851 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)-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000394 -0.000515 0.000179 Ang= 0.08 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) = -0.160166726082 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9966 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 0.000155499 -0.000054146 -0.000349017 2 8 -0.000054912 0.000041150 0.000138813 3 6 0.000135680 -0.000040742 -0.000065509 4 8 -0.000010932 -0.000020864 0.000018714 5 8 -0.000117395 -0.000016960 0.000074723 6 6 -0.000032247 -0.000122182 0.000189904 7 1 0.000041806 0.000042441 0.000047569 8 6 -0.000067848 0.000094816 -0.000153471 9 1 -0.000081291 -0.000010167 0.000032395 10 6 -0.000111613 0.000084372 0.000065821 11 1 0.000024373 0.000081355 0.000044461 12 6 0.000025198 0.000172256 -0.000015015 13 1 -0.000053326 -0.000029057 -0.000017068 14 6 0.000154088 -0.000037752 -0.000073741 15 1 -0.000010877 0.000068743 0.000068257 16 1 0.000032808 -0.000042467 -0.000041137 17 6 -0.000030106 0.000023731 0.000013085 18 1 -0.000040028 -0.000046350 0.000031701 19 1 -0.000025860 0.000042095 0.000005732 20 6 -0.000008002 -0.000077669 0.000001494 21 6 0.000115545 -0.000369149 0.000046872 22 1 -0.000077922 0.000276142 -0.000096955 23 1 0.000037360 -0.000059596 0.000032374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000369149 RMS 0.000100533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142374 RMS 0.000038636 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 8 9 10 11 12 13 DE= -1.91D-05 DEPred=-2.28D-05 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 5.20D-02 DXNew= 2.4803D-01 1.5609D-01 Trust test= 8.41D-01 RLast= 5.20D-02 DXMaxT set to 1.56D-01 ITU= 1 -1 1 -1 1 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00490 0.00751 0.00797 0.00895 0.01302 Eigenvalues --- 0.01495 0.02143 0.02264 0.02753 0.03142 Eigenvalues --- 0.03273 0.04186 0.04414 0.04637 0.04741 Eigenvalues --- 0.04991 0.05133 0.05354 0.05535 0.05764 Eigenvalues --- 0.06084 0.06384 0.07565 0.08164 0.08274 Eigenvalues --- 0.08729 0.09032 0.09330 0.09479 0.10406 Eigenvalues --- 0.12420 0.13998 0.15994 0.16299 0.18435 Eigenvalues --- 0.22211 0.22927 0.24366 0.24979 0.25804 Eigenvalues --- 0.26443 0.26602 0.27683 0.28317 0.28634 Eigenvalues --- 0.29635 0.31627 0.35720 0.36296 0.36950 Eigenvalues --- 0.37171 0.37226 0.37230 0.37230 0.37232 Eigenvalues --- 0.37239 0.37295 0.39932 0.41059 0.42454 Eigenvalues --- 0.49859 0.71804 0.98065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.06817328D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.30004 0.20618 0.41822 0.03749 0.03807 Iteration 1 RMS(Cart)= 0.00136014 RMS(Int)= 0.00000542 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64172 0.00008 0.00014 0.00001 0.00015 2.64187 R2 2.30503 0.00007 0.00008 -0.00011 -0.00003 2.30501 R3 2.85588 -0.00004 -0.00003 -0.00018 -0.00021 2.85568 R4 2.64181 0.00004 0.00006 0.00008 0.00014 2.64195 R5 2.30509 -0.00001 0.00004 -0.00010 -0.00006 2.30503 R6 2.85591 -0.00007 -0.00029 0.00014 -0.00016 2.85575 R7 2.11900 -0.00005 0.00004 -0.00012 -0.00008 2.11891 R8 2.92688 -0.00009 -0.00021 -0.00014 -0.00035 2.92654 R9 2.90230 -0.00007 -0.00037 0.00039 0.00002 2.90232 R10 2.11917 -0.00008 -0.00011 0.00002 -0.00009 2.11908 R11 2.90207 0.00004 0.00012 0.00018 0.00029 2.90236 R12 2.11314 -0.00006 -0.00020 0.00008 -0.00012 2.11302 R13 2.90399 0.00006 0.00018 0.00001 0.00020 2.90419 R14 2.83990 -0.00007 0.00006 -0.00029 -0.00023 2.83967 R15 2.11314 -0.00006 -0.00028 0.00020 -0.00008 2.11306 R16 2.90435 -0.00005 -0.00019 0.00031 0.00012 2.90447 R17 2.83957 -0.00002 0.00007 -0.00024 -0.00017 2.83940 R18 2.11522 -0.00008 -0.00040 0.00029 -0.00010 2.11512 R19 2.11523 0.00000 0.00008 -0.00011 -0.00004 2.11520 R20 2.88450 -0.00009 0.00010 -0.00023 -0.00013 2.88438 R21 2.11531 -0.00005 0.00001 -0.00008 -0.00007 2.11525 R22 2.11508 -0.00002 -0.00024 0.00025 0.00001 2.11509 R23 2.53970 0.00001 -0.00029 0.00047 0.00018 2.53988 R24 2.06669 0.00002 0.00002 0.00001 0.00002 2.06672 R25 2.06656 0.00004 0.00009 -0.00002 0.00007 2.06663 A1 2.02114 0.00001 -0.00011 0.00017 0.00006 2.02120 A2 1.93866 -0.00001 -0.00013 0.00008 -0.00005 1.93861 A3 2.32304 0.00000 0.00029 -0.00020 0.00009 2.32313 A4 1.91331 -0.00003 0.00003 -0.00008 -0.00005 1.91326 A5 2.02111 0.00002 -0.00012 0.00011 0.00001 2.02112 A6 1.93857 -0.00001 -0.00005 -0.00002 -0.00007 1.93850 A7 2.32321 0.00000 0.00017 -0.00014 0.00005 2.32325 A8 1.89853 -0.00002 0.00010 -0.00018 -0.00008 1.89844 A9 1.81680 0.00001 0.00005 0.00007 0.00012 1.81692 A10 1.97861 -0.00002 -0.00027 0.00058 0.00031 1.97892 A11 1.94348 -0.00002 -0.00038 -0.00008 -0.00047 1.94301 A12 1.91218 0.00001 0.00021 -0.00011 0.00010 1.91228 A13 1.91311 0.00004 0.00027 -0.00028 0.00000 1.91311 A14 1.81687 0.00005 0.00013 -0.00003 0.00010 1.81696 A15 1.89800 0.00000 0.00024 -0.00020 0.00005 1.89804 A16 1.97911 -0.00002 0.00022 -0.00001 0.00021 1.97932 A17 1.94307 0.00000 0.00029 -0.00072 -0.00043 1.94264 A18 1.91277 -0.00003 -0.00001 -0.00002 -0.00003 1.91274 A19 1.91283 0.00001 -0.00081 0.00090 0.00009 1.91292 A20 1.92641 -0.00004 -0.00027 0.00014 -0.00012 1.92628 A21 1.86145 -0.00004 -0.00064 0.00030 -0.00033 1.86112 A22 1.89648 0.00005 -0.00002 0.00026 0.00024 1.89672 A23 1.94290 0.00005 0.00083 -0.00049 0.00035 1.94324 A24 1.95981 -0.00001 -0.00017 -0.00017 -0.00034 1.95947 A25 1.87310 0.00000 0.00024 -0.00002 0.00022 1.87332 A26 1.92626 0.00002 -0.00007 0.00026 0.00019 1.92645 A27 1.85945 -0.00002 -0.00045 0.00070 0.00025 1.85970 A28 1.89576 0.00005 0.00036 -0.00011 0.00025 1.89601 A29 1.94351 -0.00001 0.00001 -0.00002 -0.00001 1.94349 A30 1.95942 -0.00001 0.00037 -0.00068 -0.00031 1.95911 A31 1.87569 -0.00003 -0.00025 -0.00009 -0.00034 1.87535 A32 1.91175 0.00001 0.00016 -0.00017 -0.00001 1.91174 A33 1.90020 0.00002 -0.00019 0.00037 0.00019 1.90039 A34 1.92043 -0.00003 -0.00005 -0.00003 -0.00008 1.92034 A35 1.87886 -0.00001 0.00009 -0.00010 -0.00001 1.87885 A36 1.92745 0.00000 -0.00005 -0.00005 -0.00010 1.92735 A37 1.92449 0.00000 0.00004 -0.00002 0.00001 1.92450 A38 1.92047 0.00003 0.00017 -0.00020 -0.00003 1.92045 A39 1.91010 0.00000 -0.00024 0.00044 0.00020 1.91031 A40 1.90187 -0.00001 0.00013 -0.00006 0.00007 1.90194 A41 1.92717 -0.00003 -0.00013 -0.00005 -0.00018 1.92699 A42 1.92486 0.00000 -0.00001 0.00001 -0.00001 1.92485 A43 1.87871 0.00000 0.00008 -0.00014 -0.00005 1.87865 A44 1.99465 -0.00001 0.00005 -0.00022 -0.00016 1.99449 A45 2.08917 -0.00002 -0.00018 -0.00003 -0.00018 2.08899 A46 2.19936 0.00004 0.00007 0.00025 0.00034 2.19969 A47 1.99418 -0.00001 0.00020 -0.00018 0.00003 1.99420 A48 2.08936 -0.00003 -0.00032 0.00008 -0.00024 2.08912 A49 2.19958 0.00004 0.00014 0.00013 0.00028 2.19985 D1 3.13401 -0.00001 -0.00086 -0.00125 -0.00211 3.13190 D2 -0.03188 0.00006 0.00114 0.00061 0.00175 -0.03014 D3 -2.05500 -0.00003 -0.00073 -0.00041 -0.00114 -2.05615 D4 0.01860 -0.00006 -0.00111 -0.00055 -0.00166 0.01694 D5 2.09631 -0.00001 -0.00089 -0.00053 -0.00142 2.09489 D6 1.05662 0.00007 0.00172 0.00188 0.00361 1.06023 D7 3.13023 0.00004 0.00135 0.00174 0.00309 3.13332 D8 -1.07524 0.00008 0.00157 0.00176 0.00333 -1.07191 D9 -3.13186 -0.00001 0.00027 -0.00195 -0.00168 -3.13353 D10 0.03225 -0.00004 -0.00068 -0.00040 -0.00108 0.03116 D11 -0.01950 0.00001 -0.00003 0.00005 0.00002 -0.01948 D12 2.05342 0.00002 0.00050 -0.00090 -0.00040 2.05302 D13 -2.09711 0.00002 -0.00021 0.00010 -0.00011 -2.09723 D14 -3.13333 -0.00003 -0.00120 0.00195 0.00075 -3.13258 D15 -1.06041 -0.00001 -0.00067 0.00100 0.00033 -1.06008 D16 1.07224 -0.00001 -0.00138 0.00200 0.00062 1.07286 D17 0.00052 0.00003 0.00065 0.00029 0.00094 0.00146 D18 -2.04132 0.00001 0.00015 0.00089 0.00104 -2.04029 D19 2.12281 0.00001 0.00098 0.00025 0.00123 2.12404 D20 2.04314 0.00000 0.00061 0.00008 0.00069 2.04382 D21 0.00129 -0.00002 0.00011 0.00068 0.00078 0.00208 D22 -2.11775 -0.00001 0.00093 0.00004 0.00097 -2.11678 D23 -2.12132 0.00003 0.00080 -0.00029 0.00051 -2.12081 D24 2.12002 0.00001 0.00030 0.00030 0.00061 2.12062 D25 0.00097 0.00002 0.00113 -0.00033 0.00080 0.00177 D26 1.08508 -0.00006 -0.00143 0.00018 -0.00124 1.08383 D27 -3.08524 -0.00005 -0.00096 -0.00014 -0.00110 -3.08634 D28 -1.07104 -0.00005 -0.00103 0.00013 -0.00090 -1.07194 D29 -1.03917 -0.00003 -0.00152 0.00009 -0.00142 -1.04060 D30 1.07370 -0.00002 -0.00105 -0.00023 -0.00128 1.07242 D31 3.08790 -0.00001 -0.00112 0.00004 -0.00108 3.08682 D32 3.10655 -0.00003 -0.00136 0.00044 -0.00091 3.10564 D33 -1.06376 -0.00002 -0.00089 0.00012 -0.00077 -1.06452 D34 0.95044 -0.00002 -0.00095 0.00039 -0.00056 0.94988 D35 -1.08553 0.00001 -0.00058 0.00049 -0.00009 -1.08562 D36 3.08535 0.00003 -0.00027 -0.00006 -0.00034 3.08502 D37 1.06952 0.00005 0.00007 -0.00026 -0.00019 1.06933 D38 -3.10718 -0.00001 -0.00087 0.00055 -0.00032 -3.10750 D39 1.06371 0.00000 -0.00056 0.00000 -0.00056 1.06314 D40 -0.95212 0.00002 -0.00022 -0.00020 -0.00042 -0.95254 D41 1.03885 0.00000 -0.00071 0.00089 0.00018 1.03903 D42 -1.07345 0.00002 -0.00040 0.00033 -0.00007 -1.07352 D43 -3.08928 0.00004 -0.00006 0.00013 0.00008 -3.08920 D44 -1.05715 0.00004 -0.00027 0.00103 0.00076 -1.05639 D45 -3.10742 0.00003 -0.00037 0.00103 0.00066 -3.10676 D46 1.06482 0.00003 -0.00026 0.00084 0.00058 1.06540 D47 1.04517 -0.00001 -0.00052 0.00112 0.00060 1.04577 D48 -1.00510 -0.00002 -0.00061 0.00111 0.00050 -1.00460 D49 -3.11605 -0.00002 -0.00051 0.00093 0.00042 -3.11563 D50 -3.08702 0.00000 -0.00005 0.00058 0.00054 -3.08648 D51 1.14589 0.00000 -0.00014 0.00058 0.00044 1.14633 D52 -0.96505 0.00000 -0.00004 0.00039 0.00036 -0.96469 D53 -0.99878 0.00000 -0.00101 0.00053 -0.00048 -0.99926 D54 2.15507 -0.00009 -0.00658 -0.00178 -0.00836 2.14670 D55 -3.13478 0.00003 -0.00054 0.00028 -0.00026 -3.13505 D56 0.01907 -0.00006 -0.00612 -0.00203 -0.00815 0.01092 D57 1.00785 -0.00002 -0.00164 0.00101 -0.00063 1.00722 D58 -2.12149 -0.00012 -0.00722 -0.00130 -0.00852 -2.13000 D59 -1.07246 0.00001 -0.00050 0.00093 0.00043 -1.07203 D60 1.04814 -0.00001 -0.00071 0.00103 0.00032 1.04846 D61 3.09825 -0.00001 -0.00067 0.00108 0.00041 3.09866 D62 3.10949 0.00001 -0.00014 0.00018 0.00005 3.10954 D63 -1.05309 -0.00001 -0.00034 0.00028 -0.00006 -1.05316 D64 0.99701 -0.00001 -0.00031 0.00034 0.00003 0.99704 D65 0.95685 0.00004 -0.00043 0.00111 0.00068 0.95753 D66 3.07745 0.00002 -0.00064 0.00121 0.00057 3.07801 D67 -1.15563 0.00002 -0.00060 0.00126 0.00066 -1.15498 D68 1.00072 -0.00006 -0.00179 0.00107 -0.00072 1.00000 D69 -2.14595 -0.00002 -0.00212 0.00023 -0.00189 -2.14783 D70 3.13577 -0.00001 -0.00139 0.00089 -0.00050 3.13526 D71 -0.01089 0.00002 -0.00172 0.00004 -0.00168 -0.01257 D72 -1.00456 -0.00005 -0.00132 0.00036 -0.00096 -1.00552 D73 2.13197 -0.00001 -0.00165 -0.00048 -0.00213 2.12984 D74 0.00522 -0.00002 0.00075 -0.00122 -0.00047 0.00475 D75 -2.10516 -0.00003 0.00102 -0.00161 -0.00059 -2.10575 D76 2.10386 -0.00002 0.00101 -0.00142 -0.00041 2.10345 D77 2.11781 -0.00003 0.00088 -0.00149 -0.00060 2.11720 D78 0.00743 -0.00003 0.00116 -0.00188 -0.00072 0.00671 D79 -2.06674 -0.00002 0.00114 -0.00168 -0.00054 -2.06728 D80 -2.09108 -0.00004 0.00099 -0.00165 -0.00066 -2.09175 D81 2.08172 -0.00004 0.00126 -0.00204 -0.00078 2.08094 D82 0.00756 -0.00003 0.00125 -0.00185 -0.00060 0.00696 D83 -0.00094 0.00004 0.00218 -0.00121 0.00097 0.00003 D84 3.12749 0.00014 0.00816 0.00127 0.00943 3.13692 D85 -3.13709 0.00000 0.00254 -0.00031 0.00223 -3.13486 D86 -0.00866 0.00010 0.00852 0.00217 0.01069 0.00203 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.013677 0.001800 NO RMS Displacement 0.001360 0.001200 NO Predicted change in Energy=-3.600506D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809776 2.403508 -0.074358 2 8 0 -0.110022 3.426741 0.572010 3 6 0 1.087603 2.923036 1.088293 4 8 0 1.786462 3.724112 1.686378 5 8 0 -1.883175 2.719008 -0.560242 6 6 0 -0.031743 1.108440 -0.041750 7 1 0 0.204745 0.802955 -1.094377 8 6 0 1.254808 1.460884 0.744960 9 1 0 2.168496 1.342948 0.105635 10 6 0 -0.775195 -0.031553 0.669944 11 1 0 -1.726060 -0.271201 0.132622 12 6 0 1.368740 0.553564 1.978922 13 1 0 2.275421 0.820774 2.576302 14 6 0 0.178078 -1.236921 0.684386 15 1 0 0.426955 -1.529872 -0.366810 16 1 0 -0.341803 -2.104217 1.164366 17 6 0 1.448580 -0.889370 1.455596 18 1 0 2.347038 -0.997807 0.796856 19 1 0 1.578276 -1.584475 2.323206 20 6 0 0.103674 0.672654 2.780837 21 6 0 -1.013643 0.367793 2.098840 22 1 0 -2.033384 0.385240 2.493579 23 1 0 0.153760 0.980287 3.829142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398017 0.000000 3 C 2.285106 1.398060 0.000000 4 O 3.403621 2.219662 1.219767 0.000000 5 O 1.219757 2.219673 3.403647 4.418571 0.000000 6 C 1.511158 2.399447 2.413025 3.624090 2.508099 7 H 2.152083 3.124128 3.168316 4.332156 2.883742 8 C 2.412950 2.399431 1.511200 2.508212 3.623998 9 H 3.166590 3.122715 2.151889 2.883511 4.330470 10 C 2.546508 3.523044 3.517759 4.658352 3.210384 11 H 2.834870 4.059484 4.362700 5.542066 3.073450 12 C 3.519117 3.524385 2.546892 3.211300 4.659555 13 H 4.364572 4.061846 2.836299 3.075779 5.543927 14 C 3.847632 4.673903 4.277337 5.310624 4.631116 15 H 4.133583 5.073237 4.730979 5.802429 4.840155 16 H 4.698194 5.567415 5.227070 6.226671 5.349169 17 C 4.275977 4.673198 3.847032 4.631591 5.308916 18 H 4.721593 5.065997 4.128453 4.837562 5.792334 19 H 5.230212 5.570397 4.699301 5.350700 6.230239 20 C 3.461558 3.536888 2.982790 3.652535 4.392942 21 C 2.984709 3.536228 3.459148 4.390397 3.654452 22 H 3.487825 4.079519 4.260962 5.137204 3.846409 23 H 4.265123 4.082111 3.486918 3.845222 5.141882 6 7 8 9 10 6 C 0.000000 7 H 1.121281 0.000000 8 C 1.548658 2.217805 0.000000 9 H 2.217604 2.363882 1.121370 0.000000 10 C 1.535843 2.183922 2.520695 3.297425 0.000000 11 H 2.191923 2.527320 3.501521 4.215895 1.118164 12 C 2.520388 3.295792 1.535862 2.184477 2.579194 13 H 3.501422 4.214487 2.192078 2.527508 3.696879 14 C 2.464146 2.706622 2.905368 3.309447 1.536831 15 H 2.697547 2.453734 3.296360 3.392530 2.182884 16 H 3.445580 3.721866 3.928742 4.393798 2.174447 17 C 2.902524 3.303552 2.462975 2.706274 2.509636 18 H 3.286052 3.377710 2.690877 2.447202 3.270794 19 H 3.928991 4.389337 3.445243 3.719648 3.268588 20 C 2.859238 3.878721 2.468037 3.445212 2.392527 21 C 2.468767 3.445355 2.858970 3.879407 1.502691 22 H 3.310208 4.249369 3.876452 4.926995 2.254418 23 H 3.877453 4.926975 3.309903 4.249140 3.444896 11 12 13 14 15 11 H 0.000000 12 C 3.696871 0.000000 13 H 4.814129 1.118183 0.000000 14 C 2.205176 2.509848 3.494610 0.000000 15 H 2.543454 3.275687 4.195744 1.119273 0.000000 16 H 2.518058 3.263933 4.171210 1.119313 1.807032 17 C 3.494386 1.536979 2.205502 1.526346 2.185206 18 H 4.190381 2.181994 2.545347 2.184997 2.307364 19 H 4.176360 2.175695 2.517000 2.183364 2.926552 20 C 3.354375 1.502545 2.186380 2.836744 3.855297 21 C 2.186748 2.392622 3.354266 2.448670 3.428686 22 H 2.469713 3.444945 4.331550 3.285597 4.231164 23 H 4.331767 2.254237 2.469108 3.847869 4.897096 16 17 18 19 20 16 H 0.000000 17 C 2.183149 0.000000 18 H 2.930712 1.119341 0.000000 19 H 2.302117 1.119258 1.806908 0.000000 20 C 3.243831 2.450500 3.429184 2.734686 0.000000 21 C 2.726801 2.838443 3.854115 3.252650 1.344045 22 H 3.290235 3.850468 4.896915 4.117388 2.175348 23 H 4.106188 3.287232 4.232975 3.297741 1.093659 21 22 23 21 C 0.000000 22 H 1.093615 0.000000 23 H 2.175298 2.630856 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 -1.453929 -1.142739 -0.183298 2 8 0 -2.205233 -0.000318 0.108023 3 6 0 -1.453723 1.142368 -0.181934 4 8 0 -2.002114 2.208995 0.040342 5 8 0 -2.001745 -2.209576 0.039330 6 6 0 -0.102866 -0.774350 -0.751205 7 1 0 -0.025808 -1.182398 -1.792757 8 6 0 -0.103274 0.774308 -0.751622 9 1 0 -0.028579 1.181483 -1.793784 10 6 0 1.073483 -1.289340 0.091291 11 1 0 1.064005 -2.406761 0.130934 12 6 0 1.074458 1.289852 0.088637 13 1 0 1.066054 2.407365 0.126447 14 6 0 2.354951 -0.764230 -0.575004 15 1 0 2.421751 -1.158410 -1.620438 16 1 0 3.241057 -1.149289 -0.009843 17 6 0 2.353697 0.762107 -0.580193 18 1 0 2.412845 1.148922 -1.628907 19 1 0 3.242910 1.152785 -0.023947 20 6 0 0.994197 0.673714 1.456691 21 6 0 0.993660 -0.670330 1.458234 22 1 0 0.945869 -1.312761 2.341972 23 1 0 0.948707 1.318093 2.339186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074863 0.8807674 0.6588003 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0946286970 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)-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000067 0.000027 0.000106 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160169517569 A.U. after 10 cycles NFock= 9 Conv=0.85D-08 -V/T= 0.9966 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 -0.000047933 -0.000085338 0.000134856 2 8 0.000000763 0.000016905 0.000012554 3 6 0.000089208 -0.000012897 -0.000150009 4 8 -0.000000368 0.000014422 0.000079176 5 8 -0.000051698 0.000041082 -0.000079754 6 6 0.000014870 -0.000114671 0.000022036 7 1 0.000018405 -0.000004439 -0.000001607 8 6 -0.000016096 -0.000041208 0.000013978 9 1 -0.000017968 -0.000011981 0.000053014 10 6 -0.000077955 -0.000009333 0.000003871 11 1 0.000006712 0.000033573 0.000003442 12 6 0.000096564 0.000036185 -0.000036766 13 1 -0.000010071 -0.000009405 -0.000041088 14 6 0.000061923 0.000008601 -0.000058482 15 1 -0.000016975 0.000055180 0.000028541 16 1 0.000013329 -0.000036048 -0.000035035 17 6 0.000018504 0.000072030 -0.000010449 18 1 -0.000010016 -0.000028585 0.000028713 19 1 -0.000024645 0.000056993 0.000014382 20 6 -0.000161741 -0.000191480 -0.000019280 21 6 0.000131155 0.000232309 0.000024044 22 1 -0.000009541 -0.000049871 0.000022668 23 1 -0.000006426 0.000027974 -0.000008805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232309 RMS 0.000063869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117625 RMS 0.000026690 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 8 9 10 11 12 13 14 DE= -2.79D-06 DEPred=-3.60D-06 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 2.6250D-01 6.7869D-02 Trust test= 7.75D-01 RLast= 2.26D-02 DXMaxT set to 1.56D-01 ITU= 1 1 -1 1 -1 1 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00500 0.00770 0.00802 0.01079 0.01414 Eigenvalues --- 0.01489 0.02132 0.02266 0.02706 0.03240 Eigenvalues --- 0.03275 0.04044 0.04434 0.04649 0.04743 Eigenvalues --- 0.05012 0.05077 0.05336 0.05522 0.05765 Eigenvalues --- 0.06124 0.06449 0.07596 0.08130 0.08315 Eigenvalues --- 0.08733 0.09043 0.09356 0.09609 0.10404 Eigenvalues --- 0.12459 0.14026 0.15995 0.16307 0.18479 Eigenvalues --- 0.22220 0.22998 0.24347 0.24981 0.25842 Eigenvalues --- 0.26389 0.26594 0.27849 0.28324 0.28642 Eigenvalues --- 0.31027 0.32508 0.35725 0.36327 0.36906 Eigenvalues --- 0.37159 0.37224 0.37229 0.37230 0.37231 Eigenvalues --- 0.37242 0.37378 0.39929 0.41022 0.42757 Eigenvalues --- 0.50254 0.72264 0.98943 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.29334622D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.53406 0.14235 0.09712 0.20512 0.02136 Iteration 1 RMS(Cart)= 0.00046942 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64187 0.00003 -0.00006 0.00018 0.00012 2.64199 R2 2.30501 0.00009 0.00003 0.00002 0.00005 2.30506 R3 2.85568 0.00001 0.00006 -0.00013 -0.00007 2.85561 R4 2.64195 0.00002 -0.00009 0.00018 0.00009 2.64204 R5 2.30503 0.00005 0.00001 -0.00003 -0.00002 2.30501 R6 2.85575 -0.00002 -0.00008 -0.00003 -0.00011 2.85564 R7 2.11891 0.00001 0.00005 -0.00004 0.00000 2.11892 R8 2.92654 0.00001 0.00008 -0.00013 -0.00005 2.92649 R9 2.90232 -0.00011 -0.00023 -0.00004 -0.00027 2.90205 R10 2.11908 -0.00004 0.00000 -0.00005 -0.00006 2.11903 R11 2.90236 -0.00008 -0.00015 0.00014 -0.00001 2.90235 R12 2.11302 -0.00001 -0.00002 -0.00003 -0.00005 2.11298 R13 2.90419 0.00000 -0.00002 0.00017 0.00015 2.90434 R14 2.83967 0.00002 0.00015 -0.00016 -0.00001 2.83966 R15 2.11306 -0.00003 -0.00007 0.00002 -0.00005 2.11301 R16 2.90447 -0.00010 -0.00019 -0.00004 -0.00022 2.90425 R17 2.83940 0.00007 0.00014 -0.00006 0.00008 2.83948 R18 2.11512 -0.00005 -0.00011 0.00004 -0.00007 2.11505 R19 2.11520 0.00001 0.00005 -0.00005 -0.00001 2.11519 R20 2.88438 0.00000 0.00010 -0.00011 -0.00001 2.88436 R21 2.11525 -0.00002 0.00003 -0.00007 -0.00004 2.11521 R22 2.11509 -0.00003 -0.00011 0.00011 -0.00001 2.11508 R23 2.53988 -0.00012 -0.00017 0.00004 -0.00014 2.53974 R24 2.06672 0.00000 0.00000 0.00000 0.00000 2.06672 R25 2.06663 0.00002 0.00001 0.00004 0.00005 2.06668 A1 2.02120 0.00000 -0.00008 0.00006 -0.00002 2.02118 A2 1.93861 -0.00002 -0.00002 -0.00005 -0.00007 1.93854 A3 2.32313 0.00001 0.00008 -0.00003 0.00005 2.32318 A4 1.91326 0.00000 0.00004 -0.00002 0.00001 1.91327 A5 2.02112 0.00000 -0.00007 0.00009 0.00002 2.02114 A6 1.93850 0.00000 0.00002 -0.00007 -0.00005 1.93846 A7 2.32325 0.00000 0.00005 0.00003 0.00007 2.32333 A8 1.89844 0.00001 0.00006 0.00014 0.00020 1.89864 A9 1.81692 0.00001 -0.00005 0.00009 0.00004 1.81696 A10 1.97892 -0.00004 -0.00028 0.00020 -0.00008 1.97884 A11 1.94301 -0.00001 0.00012 -0.00036 -0.00023 1.94278 A12 1.91228 0.00000 0.00003 0.00007 0.00011 1.91239 A13 1.91311 0.00002 0.00011 -0.00016 -0.00005 1.91306 A14 1.81696 0.00001 0.00000 0.00006 0.00006 1.81702 A15 1.89804 -0.00001 0.00009 -0.00025 -0.00015 1.89789 A16 1.97932 0.00000 -0.00007 0.00037 0.00030 1.97962 A17 1.94264 0.00002 0.00035 -0.00051 -0.00016 1.94249 A18 1.91274 -0.00001 0.00004 0.00009 0.00014 1.91288 A19 1.91292 -0.00001 -0.00037 0.00019 -0.00019 1.91273 A20 1.92628 0.00000 -0.00006 -0.00001 -0.00007 1.92621 A21 1.86112 -0.00005 -0.00014 -0.00027 -0.00041 1.86071 A22 1.89672 0.00000 -0.00019 -0.00004 -0.00023 1.89649 A23 1.94324 0.00002 0.00017 0.00013 0.00030 1.94355 A24 1.95947 0.00000 0.00014 -0.00024 -0.00010 1.95937 A25 1.87332 0.00002 0.00007 0.00043 0.00050 1.87381 A26 1.92645 0.00000 -0.00013 0.00023 0.00010 1.92655 A27 1.85970 -0.00002 -0.00034 0.00024 -0.00011 1.85959 A28 1.89601 0.00000 0.00007 0.00037 0.00044 1.89645 A29 1.94349 -0.00001 0.00001 -0.00004 -0.00003 1.94347 A30 1.95911 0.00002 0.00033 -0.00029 0.00004 1.95915 A31 1.87535 0.00000 0.00003 -0.00048 -0.00045 1.87490 A32 1.91174 -0.00001 0.00005 -0.00021 -0.00016 1.91159 A33 1.90039 0.00001 -0.00015 0.00027 0.00011 1.90050 A34 1.92034 -0.00001 0.00004 0.00003 0.00008 1.92042 A35 1.87885 -0.00001 0.00004 -0.00011 -0.00007 1.87879 A36 1.92735 0.00002 0.00000 -0.00006 -0.00006 1.92729 A37 1.92450 0.00000 0.00001 0.00008 0.00009 1.92459 A38 1.92045 0.00002 0.00008 -0.00011 -0.00003 1.92042 A39 1.91031 -0.00001 -0.00018 0.00030 0.00012 1.91043 A40 1.90194 -0.00002 -0.00001 -0.00010 -0.00011 1.90183 A41 1.92699 0.00000 0.00004 -0.00002 0.00002 1.92701 A42 1.92485 0.00000 -0.00001 0.00006 0.00005 1.92490 A43 1.87865 0.00001 0.00008 -0.00013 -0.00005 1.87860 A44 1.99449 0.00002 0.00010 -0.00012 -0.00001 1.99448 A45 2.08899 0.00000 0.00003 -0.00019 -0.00014 2.08884 A46 2.19969 -0.00001 -0.00016 0.00031 0.00016 2.19985 A47 1.99420 0.00001 0.00006 0.00003 0.00009 1.99430 A48 2.08912 0.00000 0.00001 -0.00022 -0.00020 2.08892 A49 2.19985 -0.00001 -0.00009 0.00018 0.00010 2.19995 D1 3.13190 0.00003 0.00049 0.00115 0.00164 3.13354 D2 -0.03014 -0.00001 -0.00043 0.00032 -0.00011 -0.03024 D3 -2.05615 0.00002 0.00016 0.00041 0.00057 -2.05558 D4 0.01694 0.00002 0.00031 0.00011 0.00042 0.01736 D5 2.09489 0.00003 0.00027 0.00008 0.00034 2.09523 D6 1.06023 -0.00003 -0.00097 -0.00061 -0.00159 1.05865 D7 3.13332 -0.00003 -0.00083 -0.00091 -0.00174 3.13158 D8 -1.07191 -0.00002 -0.00087 -0.00095 -0.00181 -1.07373 D9 -3.13353 0.00004 0.00067 0.00093 0.00160 -3.13194 D10 0.03116 -0.00001 0.00037 -0.00064 -0.00027 0.03089 D11 -0.01948 0.00002 -0.00017 0.00068 0.00051 -0.01896 D12 2.05302 0.00004 0.00028 0.00001 0.00030 2.05331 D13 -2.09723 0.00002 -0.00018 0.00033 0.00015 -2.09708 D14 -3.13258 -0.00004 -0.00053 -0.00126 -0.00179 -3.13436 D15 -1.06008 -0.00001 -0.00008 -0.00193 -0.00201 -1.06209 D16 1.07286 -0.00003 -0.00054 -0.00161 -0.00215 1.07071 D17 0.00146 -0.00002 -0.00008 -0.00045 -0.00053 0.00092 D18 -2.04029 -0.00003 -0.00036 0.00004 -0.00032 -2.04060 D19 2.12404 -0.00002 -0.00014 0.00007 -0.00007 2.12397 D20 2.04382 0.00000 0.00002 -0.00041 -0.00039 2.04343 D21 0.00208 -0.00001 -0.00026 0.00009 -0.00017 0.00191 D22 -2.11678 0.00000 -0.00005 0.00012 0.00007 -2.11671 D23 -2.12081 0.00001 0.00022 -0.00066 -0.00044 -2.12126 D24 2.12062 0.00000 -0.00006 -0.00016 -0.00022 2.12040 D25 0.00177 0.00001 0.00015 -0.00013 0.00002 0.00179 D26 1.08383 -0.00001 0.00004 -0.00022 -0.00018 1.08365 D27 -3.08634 -0.00002 0.00013 -0.00023 -0.00010 -3.08644 D28 -1.07194 -0.00001 0.00004 0.00011 0.00015 -1.07179 D29 -1.04060 -0.00001 0.00014 -0.00060 -0.00046 -1.04105 D30 1.07242 -0.00001 0.00022 -0.00061 -0.00038 1.07204 D31 3.08682 -0.00001 0.00014 -0.00027 -0.00013 3.08669 D32 3.10564 -0.00001 -0.00011 -0.00010 -0.00021 3.10544 D33 -1.06452 -0.00002 -0.00002 -0.00011 -0.00013 -1.06465 D34 0.94988 -0.00001 -0.00011 0.00023 0.00012 0.95000 D35 -1.08562 0.00000 -0.00027 0.00064 0.00037 -1.08526 D36 3.08502 0.00002 0.00000 0.00042 0.00041 3.08543 D37 1.06933 0.00003 0.00010 0.00067 0.00077 1.07010 D38 -3.10750 0.00000 -0.00025 0.00027 0.00002 -3.10748 D39 1.06314 0.00002 0.00001 0.00005 0.00006 1.06321 D40 -0.95254 0.00003 0.00012 0.00030 0.00042 -0.95212 D41 1.03903 -0.00001 -0.00047 0.00072 0.00024 1.03927 D42 -1.07352 0.00000 -0.00021 0.00049 0.00029 -1.07323 D43 -3.08920 0.00001 -0.00010 0.00075 0.00065 -3.08855 D44 -1.05639 0.00001 -0.00051 0.00124 0.00074 -1.05566 D45 -3.10676 0.00001 -0.00050 0.00134 0.00084 -3.10592 D46 1.06540 0.00002 -0.00044 0.00105 0.00061 1.06601 D47 1.04577 -0.00001 -0.00057 0.00114 0.00057 1.04633 D48 -1.00460 -0.00001 -0.00057 0.00124 0.00067 -1.00393 D49 -3.11563 0.00000 -0.00050 0.00095 0.00044 -3.11519 D50 -3.08648 0.00002 -0.00025 0.00121 0.00097 -3.08552 D51 1.14633 0.00003 -0.00024 0.00131 0.00107 1.14740 D52 -0.96469 0.00003 -0.00018 0.00102 0.00084 -0.96385 D53 -0.99926 -0.00001 -0.00047 -0.00089 -0.00137 -1.00063 D54 2.14670 0.00003 0.00071 0.00005 0.00076 2.14746 D55 -3.13505 -0.00001 -0.00035 -0.00070 -0.00105 -3.13610 D56 0.01092 0.00003 0.00083 0.00024 0.00107 0.01199 D57 1.00722 -0.00005 -0.00070 -0.00101 -0.00171 1.00551 D58 -2.13000 -0.00002 0.00048 -0.00007 0.00042 -2.12959 D59 -1.07203 -0.00001 -0.00046 0.00090 0.00044 -1.07158 D60 1.04846 0.00000 -0.00047 0.00100 0.00053 1.04899 D61 3.09866 -0.00001 -0.00049 0.00096 0.00047 3.09913 D62 3.10954 0.00000 -0.00009 0.00050 0.00041 3.10995 D63 -1.05316 0.00002 -0.00010 0.00060 0.00049 -1.05266 D64 0.99704 0.00001 -0.00012 0.00055 0.00043 0.99747 D65 0.95753 -0.00001 -0.00054 0.00121 0.00068 0.95820 D66 3.07801 0.00000 -0.00055 0.00131 0.00076 3.07878 D67 -1.15498 -0.00001 -0.00056 0.00127 0.00070 -1.15427 D68 1.00000 -0.00004 -0.00070 -0.00099 -0.00169 0.99830 D69 -2.14783 -0.00001 0.00004 -0.00052 -0.00048 -2.14831 D70 3.13526 -0.00002 -0.00060 -0.00064 -0.00124 3.13402 D71 -0.01257 0.00001 0.00014 -0.00017 -0.00003 -0.01260 D72 -1.00552 -0.00002 -0.00035 -0.00121 -0.00156 -1.00707 D73 2.12984 0.00002 0.00040 -0.00074 -0.00034 2.12949 D74 0.00475 -0.00002 0.00063 -0.00124 -0.00062 0.00413 D75 -2.10575 -0.00002 0.00077 -0.00154 -0.00076 -2.10652 D76 2.10345 -0.00003 0.00066 -0.00140 -0.00074 2.10271 D77 2.11720 -0.00002 0.00073 -0.00153 -0.00080 2.11640 D78 0.00671 -0.00003 0.00087 -0.00182 -0.00095 0.00576 D79 -2.06728 -0.00004 0.00075 -0.00168 -0.00093 -2.06820 D80 -2.09175 -0.00002 0.00079 -0.00165 -0.00086 -2.09261 D81 2.08094 -0.00002 0.00093 -0.00194 -0.00101 2.07993 D82 0.00696 -0.00003 0.00081 -0.00180 -0.00099 0.00597 D83 0.00003 0.00004 0.00084 0.00113 0.00197 0.00200 D84 3.13692 -0.00001 -0.00043 0.00012 -0.00031 3.13661 D85 -3.13486 0.00000 0.00004 0.00063 0.00067 -3.13419 D86 0.00203 -0.00004 -0.00123 -0.00038 -0.00161 0.00042 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.002109 0.001800 NO RMS Displacement 0.000469 0.001200 YES Predicted change in Energy=-7.863408D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810097 2.403330 -0.074253 2 8 0 -0.109968 3.426736 0.571569 3 6 0 1.087862 2.923077 1.087556 4 8 0 1.786209 3.723846 1.686627 5 8 0 -1.882855 2.719231 -0.561358 6 6 0 -0.032045 1.108316 -0.041648 7 1 0 0.204594 0.802682 -1.094200 8 6 0 1.254571 1.460769 0.744898 9 1 0 2.168094 1.342439 0.105460 10 6 0 -0.775380 -0.031449 0.670225 11 1 0 -1.726384 -0.270937 0.133129 12 6 0 1.368751 0.553661 1.978989 13 1 0 2.275476 0.820923 2.576227 14 6 0 0.178273 -1.236625 0.684250 15 1 0 0.427371 -1.528804 -0.367070 16 1 0 -0.341415 -2.104423 1.163526 17 6 0 1.448609 -0.889187 1.455773 18 1 0 2.347234 -0.997871 0.797338 19 1 0 1.577990 -1.584176 2.323519 20 6 0 0.103789 0.671976 2.781260 21 6 0 -1.013639 0.368474 2.098985 22 1 0 -2.033367 0.385364 2.493855 23 1 0 0.154162 0.979174 3.829682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398080 0.000000 3 C 2.285209 1.398110 0.000000 4 O 3.403714 2.219711 1.219757 0.000000 5 O 1.219785 2.219733 3.403766 4.418679 0.000000 6 C 1.511121 2.399412 2.413016 3.624083 2.508115 7 H 2.152200 3.124003 3.168011 4.332171 2.883491 8 C 2.412941 2.399382 1.511142 2.508189 3.624013 9 H 3.166608 3.122678 2.151704 2.883926 4.330171 10 C 2.546292 3.523003 3.517820 4.658010 3.210847 11 H 2.834483 4.059288 4.362641 5.541657 3.073744 12 C 3.519155 3.524486 2.547093 3.210891 4.660043 13 H 4.364609 4.061928 2.836480 3.075343 5.544342 14 C 3.847268 4.673619 4.277046 5.310037 4.631261 15 H 4.132644 5.072194 4.729844 5.801245 4.839493 16 H 4.698041 5.567558 5.227270 6.226487 5.349663 17 C 4.275909 4.673133 3.846957 4.631128 5.309251 18 H 4.721925 5.066159 4.128447 4.837375 5.792802 19 H 5.229958 5.570257 4.699272 5.350148 6.230511 20 C 3.462185 3.537956 2.984039 3.652762 4.394440 21 C 2.984130 3.535900 3.459088 4.389501 3.654999 22 H 3.487657 4.079778 4.261424 5.136754 3.847586 23 H 4.265996 4.083580 3.488525 3.845711 5.143779 6 7 8 9 10 6 C 0.000000 7 H 1.121283 0.000000 8 C 1.548631 2.217614 0.000000 9 H 2.217445 2.363441 1.121341 0.000000 10 C 1.535701 2.183877 2.520515 3.297054 0.000000 11 H 2.191728 2.527384 3.501309 4.215531 1.118139 12 C 2.520485 3.295719 1.535859 2.184315 2.579247 13 H 3.501502 4.214371 2.192126 2.527489 3.696905 14 C 2.463719 2.705984 2.904829 3.308467 1.536912 15 H 2.696547 2.452381 3.295191 3.390787 2.182811 16 H 3.445265 3.721117 3.928488 4.392948 2.174601 17 C 2.902520 3.303385 2.462780 2.705764 2.509766 18 H 3.286471 3.377989 2.691017 2.447006 3.271215 19 H 3.928834 4.389089 3.445045 3.719285 3.268438 20 C 2.859660 3.878974 2.468455 3.445400 2.392533 21 C 2.468442 3.445150 2.858573 3.878940 1.502685 22 H 3.310094 4.249325 3.876324 4.926733 2.254305 23 H 3.877956 4.927302 3.310397 4.249437 3.444935 11 12 13 14 15 11 H 0.000000 12 C 3.696894 0.000000 13 H 4.814122 1.118156 0.000000 14 C 2.205449 2.509723 3.494473 0.000000 15 H 2.543833 3.275187 4.195201 1.119238 0.000000 16 H 2.518238 3.264209 4.171510 1.119310 1.806958 17 C 3.494595 1.536861 2.205358 1.526340 2.185130 18 H 4.190939 2.181967 2.545115 2.184990 2.307295 19 H 4.176277 2.175507 2.516913 2.183392 2.926817 20 C 3.354284 1.502587 2.186424 2.836504 3.854883 21 C 2.186651 2.392588 3.354214 2.449178 3.428936 22 H 2.469412 3.444970 4.331585 3.285859 4.231331 23 H 4.331713 2.254186 2.469042 3.847608 4.896665 16 17 18 19 20 16 H 0.000000 17 C 2.183207 0.000000 18 H 2.930424 1.119320 0.000000 19 H 2.302250 1.119255 1.806852 0.000000 20 C 3.244019 2.450038 3.428904 2.733682 0.000000 21 C 2.728037 2.838679 3.854433 3.252661 1.343971 22 H 3.291126 3.850486 4.897057 4.117038 2.175358 23 H 4.106404 3.286610 4.232420 3.296449 1.093662 21 22 23 21 C 0.000000 22 H 1.093641 0.000000 23 H 2.175322 2.631031 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 -1.454245 -1.142378 -0.182510 2 8 0 -2.205275 0.000496 0.108041 3 6 0 -1.453424 1.142831 -0.182648 4 8 0 -2.000869 2.209744 0.040530 5 8 0 -2.003066 -2.208934 0.039142 6 6 0 -0.103172 -0.774656 -0.750726 7 1 0 -0.026273 -1.182843 -1.792237 8 6 0 -0.102973 0.773975 -0.751664 9 1 0 -0.027944 1.180597 -1.793986 10 6 0 1.072936 -1.289706 0.091812 11 1 0 1.062879 -2.407078 0.131994 12 6 0 1.074965 1.289538 0.088287 13 1 0 1.066956 2.407038 0.125711 14 6 0 2.354278 -0.765134 -0.575336 15 1 0 2.419996 -1.159283 -1.620812 16 1 0 3.240656 -1.150747 -0.010986 17 6 0 2.353821 0.761197 -0.580537 18 1 0 2.413291 1.147987 -1.629219 19 1 0 3.243169 1.151464 -0.024225 20 6 0 0.995514 0.673834 1.456631 21 6 0 0.993026 -0.670134 1.458489 22 1 0 0.945680 -1.312394 2.342407 23 1 0 0.950917 1.318630 2.338869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074185 0.8807690 0.6588015 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0945021346 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)-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000089 -0.000045 0.000205 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.160170019813 A.U. after 10 cycles NFock= 9 Conv=0.51D-08 -V/T= 0.9966 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 0.000042425 0.000054414 -0.000062908 2 8 0.000006763 -0.000019939 -0.000000352 3 6 -0.000096106 -0.000055934 0.000051001 4 8 0.000045949 0.000046984 0.000004518 5 8 -0.000028537 0.000002729 0.000025182 6 6 0.000017608 -0.000056716 0.000033518 7 1 -0.000007420 0.000013331 -0.000017332 8 6 0.000043398 -0.000019032 -0.000021701 9 1 0.000014013 -0.000024663 0.000034151 10 6 -0.000048502 0.000003449 0.000001805 11 1 0.000003015 -0.000006555 -0.000001829 12 6 0.000060445 0.000028962 0.000000935 13 1 -0.000001012 0.000013347 -0.000033104 14 6 -0.000021817 0.000006377 -0.000005864 15 1 -0.000013687 0.000043360 0.000001951 16 1 0.000014508 -0.000024578 -0.000023960 17 6 0.000030556 -0.000016306 -0.000038674 18 1 -0.000000292 -0.000030448 0.000014483 19 1 -0.000027014 0.000038999 0.000015747 20 6 -0.000084356 0.000056051 -0.000049430 21 6 0.000063965 -0.000066693 0.000060672 22 1 0.000002526 -0.000000041 0.000016287 23 1 -0.000016426 0.000012902 -0.000005095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096106 RMS 0.000034887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076601 RMS 0.000015949 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 8 9 10 11 12 13 14 15 DE= -5.02D-07 DEPred=-7.86D-07 R= 6.39D-01 Trust test= 6.39D-01 RLast= 8.28D-03 DXMaxT set to 1.56D-01 ITU= 0 1 1 -1 1 -1 1 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00515 0.00632 0.00805 0.01123 0.01489 Eigenvalues --- 0.01594 0.02255 0.02522 0.02808 0.03222 Eigenvalues --- 0.03339 0.04188 0.04524 0.04685 0.04758 Eigenvalues --- 0.04939 0.05099 0.05333 0.05664 0.05836 Eigenvalues --- 0.06123 0.06426 0.07553 0.08167 0.08423 Eigenvalues --- 0.08733 0.09040 0.09261 0.09600 0.10416 Eigenvalues --- 0.12451 0.14052 0.15995 0.16303 0.18503 Eigenvalues --- 0.22340 0.23010 0.24868 0.24990 0.25857 Eigenvalues --- 0.26518 0.27007 0.27850 0.28454 0.28717 Eigenvalues --- 0.31311 0.32486 0.35686 0.36276 0.36982 Eigenvalues --- 0.37168 0.37221 0.37228 0.37231 0.37233 Eigenvalues --- 0.37239 0.37506 0.39934 0.41321 0.43104 Eigenvalues --- 0.50495 0.71989 0.98181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.32497789D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80642 0.20153 0.00308 -0.00189 -0.00915 Iteration 1 RMS(Cart)= 0.00067698 RMS(Int)= 0.00000031 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 2.64199 -0.00002 -0.00002 0.00006 0.00004 2.64203 R2 2.30506 0.00002 -0.00001 0.00006 0.00005 2.30511 R3 2.85561 0.00003 0.00001 -0.00001 0.00000 2.85560 R4 2.64204 -0.00002 -0.00002 0.00006 0.00004 2.64209 R5 2.30501 0.00006 0.00000 0.00007 0.00007 2.30508 R6 2.85564 0.00000 0.00003 -0.00005 -0.00003 2.85562 R7 2.11892 0.00001 0.00000 0.00002 0.00002 2.11894 R8 2.92649 0.00002 0.00001 0.00007 0.00008 2.92657 R9 2.90205 0.00002 0.00006 -0.00011 -0.00005 2.90200 R10 2.11903 -0.00001 0.00001 -0.00004 -0.00003 2.11900 R11 2.90235 -0.00008 0.00000 -0.00034 -0.00034 2.90201 R12 2.11298 0.00000 0.00001 -0.00001 0.00000 2.11298 R13 2.90434 -0.00002 -0.00003 -0.00002 -0.00005 2.90429 R14 2.83966 0.00002 0.00000 0.00005 0.00005 2.83971 R15 2.11301 -0.00002 0.00001 -0.00003 -0.00001 2.11299 R16 2.90425 0.00001 0.00005 -0.00009 -0.00004 2.90421 R17 2.83948 0.00004 -0.00002 0.00019 0.00017 2.83965 R18 2.11505 -0.00002 0.00002 -0.00002 0.00000 2.11505 R19 2.11519 0.00000 0.00000 -0.00002 -0.00002 2.11517 R20 2.88436 0.00002 0.00000 -0.00001 -0.00001 2.88435 R21 2.11521 -0.00001 0.00001 -0.00006 -0.00005 2.11516 R22 2.11508 -0.00002 0.00001 0.00002 0.00003 2.11511 R23 2.53974 -0.00006 0.00003 -0.00022 -0.00019 2.53955 R24 2.06672 0.00000 0.00000 -0.00001 -0.00001 2.06671 R25 2.06668 0.00000 -0.00001 0.00004 0.00003 2.06671 A1 2.02118 -0.00001 0.00001 0.00000 0.00001 2.02118 A2 1.93854 0.00000 0.00001 -0.00004 -0.00002 1.93852 A3 2.32318 0.00001 -0.00001 0.00005 0.00004 2.32322 A4 1.91327 0.00001 0.00000 0.00003 0.00003 1.91330 A5 2.02114 -0.00001 0.00000 0.00000 0.00000 2.02114 A6 1.93846 0.00001 0.00001 -0.00002 -0.00001 1.93845 A7 2.32333 0.00000 -0.00002 0.00002 0.00000 2.32333 A8 1.89864 -0.00001 -0.00004 -0.00005 -0.00009 1.89855 A9 1.81696 -0.00001 -0.00001 0.00002 0.00001 1.81697 A10 1.97884 0.00001 0.00002 0.00019 0.00021 1.97905 A11 1.94278 0.00001 0.00005 -0.00017 -0.00012 1.94266 A12 1.91239 0.00001 -0.00002 -0.00001 -0.00004 1.91235 A13 1.91306 -0.00001 0.00000 0.00003 0.00003 1.91309 A14 1.81702 -0.00001 -0.00001 0.00001 0.00000 1.81703 A15 1.89789 0.00002 0.00002 0.00006 0.00008 1.89798 A16 1.97962 -0.00002 -0.00006 -0.00008 -0.00013 1.97949 A17 1.94249 0.00001 0.00002 0.00001 0.00004 1.94252 A18 1.91288 0.00001 -0.00003 0.00008 0.00005 1.91293 A19 1.91273 -0.00002 0.00005 -0.00009 -0.00004 1.91270 A20 1.92621 0.00001 0.00002 0.00002 0.00004 1.92625 A21 1.86071 -0.00002 0.00009 -0.00058 -0.00049 1.86022 A22 1.89649 0.00000 0.00005 0.00012 0.00017 1.89666 A23 1.94355 0.00000 -0.00007 0.00018 0.00011 1.94366 A24 1.95937 0.00000 0.00002 0.00000 0.00002 1.95939 A25 1.87381 0.00000 -0.00010 0.00023 0.00013 1.87394 A26 1.92655 -0.00002 -0.00002 -0.00003 -0.00005 1.92650 A27 1.85959 -0.00001 0.00003 0.00001 0.00004 1.85963 A28 1.89645 0.00000 -0.00009 0.00001 -0.00007 1.89638 A29 1.94347 0.00001 0.00001 0.00005 0.00006 1.94352 A30 1.95915 0.00001 -0.00002 0.00012 0.00011 1.95926 A31 1.87490 0.00000 0.00009 -0.00017 -0.00008 1.87482 A32 1.91159 -0.00001 0.00003 -0.00025 -0.00022 1.91136 A33 1.90050 0.00000 -0.00002 0.00020 0.00018 1.90069 A34 1.92042 0.00000 -0.00002 0.00000 -0.00001 1.92041 A35 1.87879 0.00000 0.00001 -0.00010 -0.00009 1.87870 A36 1.92729 0.00001 0.00001 0.00000 0.00001 1.92730 A37 1.92459 0.00000 -0.00002 0.00015 0.00013 1.92472 A38 1.92042 0.00000 0.00000 0.00010 0.00010 1.92052 A39 1.91043 0.00000 -0.00002 0.00016 0.00014 1.91057 A40 1.90183 -0.00001 0.00002 -0.00026 -0.00024 1.90159 A41 1.92701 0.00000 0.00000 0.00006 0.00005 1.92707 A42 1.92490 0.00000 -0.00001 0.00002 0.00002 1.92492 A43 1.87860 0.00000 0.00001 -0.00008 -0.00007 1.87852 A44 1.99448 0.00001 0.00000 0.00001 0.00001 1.99448 A45 2.08884 0.00001 0.00003 -0.00011 -0.00008 2.08876 A46 2.19985 -0.00002 -0.00003 0.00010 0.00007 2.19993 A47 1.99430 0.00001 -0.00002 0.00013 0.00010 1.99440 A48 2.08892 0.00001 0.00004 -0.00014 -0.00010 2.08882 A49 2.19995 -0.00002 -0.00002 0.00001 0.00000 2.19995 D1 3.13354 -0.00002 -0.00031 -0.00047 -0.00079 3.13275 D2 -0.03024 0.00000 0.00002 0.00013 0.00015 -0.03009 D3 -2.05558 -0.00002 -0.00011 0.00020 0.00009 -2.05549 D4 0.01736 -0.00001 -0.00008 -0.00001 -0.00009 0.01727 D5 2.09523 -0.00002 -0.00006 0.00013 0.00007 2.09530 D6 1.05865 0.00002 0.00031 0.00094 0.00125 1.05990 D7 3.13158 0.00002 0.00034 0.00073 0.00107 3.13265 D8 -1.07373 0.00001 0.00035 0.00087 0.00122 -1.07250 D9 -3.13194 -0.00001 -0.00031 -0.00021 -0.00052 -3.13246 D10 0.03089 0.00001 0.00005 -0.00020 -0.00015 0.03074 D11 -0.01896 -0.00002 -0.00009 0.00018 0.00009 -0.01887 D12 2.05331 0.00000 -0.00006 0.00023 0.00017 2.05349 D13 -2.09708 -0.00002 -0.00002 0.00012 0.00010 -2.09698 D14 -3.13436 0.00001 0.00035 0.00020 0.00055 -3.13382 D15 -1.06209 0.00003 0.00038 0.00025 0.00063 -1.06145 D16 1.07071 0.00001 0.00042 0.00013 0.00056 1.07127 D17 0.00092 0.00002 0.00010 -0.00010 0.00000 0.00092 D18 -2.04060 -0.00001 0.00006 -0.00018 -0.00012 -2.04072 D19 2.12397 0.00000 0.00001 -0.00014 -0.00013 2.12383 D20 2.04343 0.00001 0.00007 -0.00023 -0.00016 2.04327 D21 0.00191 -0.00002 0.00004 -0.00032 -0.00028 0.00163 D22 -2.11671 -0.00001 -0.00002 -0.00027 -0.00029 -2.11700 D23 -2.12126 0.00001 0.00007 -0.00034 -0.00027 -2.12153 D24 2.12040 -0.00001 0.00004 -0.00042 -0.00039 2.12002 D25 0.00179 0.00000 -0.00002 -0.00038 -0.00040 0.00139 D26 1.08365 0.00001 0.00005 -0.00005 -0.00001 1.08365 D27 -3.08644 0.00000 0.00003 -0.00018 -0.00015 -3.08659 D28 -1.07179 0.00000 -0.00002 -0.00015 -0.00017 -1.07196 D29 -1.04105 0.00001 0.00010 -0.00010 0.00000 -1.04106 D30 1.07204 0.00000 0.00008 -0.00022 -0.00014 1.07189 D31 3.08669 0.00000 0.00003 -0.00020 -0.00017 3.08653 D32 3.10544 0.00000 0.00005 0.00010 0.00015 3.10559 D33 -1.06465 -0.00001 0.00003 -0.00002 0.00001 -1.06464 D34 0.95000 -0.00001 -0.00001 0.00000 -0.00001 0.94999 D35 -1.08526 0.00000 -0.00006 0.00021 0.00015 -1.08511 D36 3.08543 -0.00001 -0.00008 0.00016 0.00009 3.08551 D37 1.07010 0.00000 -0.00015 0.00035 0.00020 1.07030 D38 -3.10748 0.00001 0.00001 0.00019 0.00020 -3.10728 D39 1.06321 0.00001 -0.00001 0.00014 0.00013 1.06334 D40 -0.95212 0.00002 -0.00008 0.00033 0.00025 -0.95187 D41 1.03927 0.00000 -0.00003 0.00017 0.00014 1.03941 D42 -1.07323 -0.00001 -0.00005 0.00012 0.00008 -1.07315 D43 -3.08855 0.00000 -0.00012 0.00031 0.00019 -3.08836 D44 -1.05566 0.00000 -0.00013 0.00131 0.00118 -1.05448 D45 -3.10592 0.00000 -0.00015 0.00146 0.00131 -3.10461 D46 1.06601 0.00000 -0.00011 0.00115 0.00104 1.06705 D47 1.04633 0.00000 -0.00010 0.00108 0.00098 1.04732 D48 -1.00393 0.00000 -0.00011 0.00123 0.00111 -1.00282 D49 -3.11519 0.00001 -0.00007 0.00092 0.00085 -3.11434 D50 -3.08552 0.00001 -0.00018 0.00135 0.00117 -3.08435 D51 1.14740 0.00001 -0.00020 0.00150 0.00130 1.14870 D52 -0.96385 0.00001 -0.00016 0.00119 0.00103 -0.96282 D53 -1.00063 0.00004 0.00029 0.00070 0.00099 -0.99964 D54 2.14746 0.00002 -0.00012 0.00053 0.00041 2.14786 D55 -3.13610 0.00002 0.00022 0.00059 0.00081 -3.13529 D56 0.01199 0.00000 -0.00019 0.00042 0.00023 0.01222 D57 1.00551 0.00002 0.00036 0.00020 0.00056 1.00607 D58 -2.12959 0.00000 -0.00005 0.00003 -0.00002 -2.12961 D59 -1.07158 -0.00001 -0.00007 0.00099 0.00092 -1.07066 D60 1.04899 0.00000 -0.00009 0.00123 0.00114 1.05013 D61 3.09913 0.00000 -0.00008 0.00107 0.00099 3.10012 D62 3.10995 0.00001 -0.00008 0.00100 0.00093 3.11087 D63 -1.05266 0.00001 -0.00009 0.00123 0.00114 -1.05152 D64 0.99747 0.00002 -0.00008 0.00107 0.00100 0.99847 D65 0.95820 -0.00001 -0.00012 0.00093 0.00081 0.95902 D66 3.07878 -0.00001 -0.00013 0.00116 0.00103 3.07981 D67 -1.15427 -0.00001 -0.00012 0.00100 0.00088 -1.15339 D68 0.99830 0.00002 0.00036 0.00038 0.00074 0.99904 D69 -2.14831 0.00001 0.00017 0.00027 0.00044 -2.14787 D70 3.13402 0.00001 0.00027 0.00043 0.00069 3.13471 D71 -0.01260 -0.00001 0.00008 0.00032 0.00040 -0.01220 D72 -1.00707 0.00003 0.00032 0.00045 0.00077 -1.00630 D73 2.12949 0.00002 0.00013 0.00035 0.00048 2.12997 D74 0.00413 -0.00001 0.00010 -0.00156 -0.00146 0.00267 D75 -2.10652 -0.00002 0.00012 -0.00185 -0.00173 -2.10825 D76 2.10271 -0.00002 0.00012 -0.00180 -0.00168 2.10103 D77 2.11640 -0.00002 0.00013 -0.00187 -0.00174 2.11467 D78 0.00576 -0.00002 0.00016 -0.00216 -0.00201 0.00375 D79 -2.06820 -0.00003 0.00016 -0.00211 -0.00196 -2.07016 D80 -2.09261 -0.00002 0.00014 -0.00190 -0.00176 -2.09437 D81 2.07993 -0.00002 0.00017 -0.00220 -0.00203 2.07790 D82 0.00597 -0.00003 0.00017 -0.00215 -0.00198 0.00399 D83 0.00200 -0.00003 -0.00042 -0.00079 -0.00121 0.00079 D84 3.13661 -0.00001 0.00002 -0.00060 -0.00058 3.13603 D85 -3.13419 -0.00002 -0.00022 -0.00068 -0.00089 -3.13509 D86 0.00042 0.00001 0.00022 -0.00049 -0.00027 0.00015 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003605 0.001800 NO RMS Displacement 0.000677 0.001200 YES Predicted change in Energy=-3.679610D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810109 2.403362 -0.074157 2 8 0 -0.109720 3.426690 0.571552 3 6 0 1.088172 2.922902 1.087327 4 8 0 1.786997 3.723762 1.685795 5 8 0 -1.883341 2.719202 -0.560326 6 6 0 -0.032279 1.108216 -0.041511 7 1 0 0.204268 0.802592 -1.094097 8 6 0 1.254558 1.460536 0.744820 9 1 0 2.167983 1.341859 0.105332 10 6 0 -0.775538 -0.031566 0.670353 11 1 0 -1.726590 -0.271066 0.133349 12 6 0 1.368718 0.553822 1.978979 13 1 0 2.275491 0.821207 2.576075 14 6 0 0.178552 -1.236370 0.683700 15 1 0 0.428242 -1.527185 -0.367858 16 1 0 -0.340962 -2.105005 1.161619 17 6 0 1.448370 -0.889160 1.456168 18 1 0 2.347536 -0.998585 0.798641 19 1 0 1.576695 -1.583812 2.324357 20 6 0 0.103651 0.672435 2.781210 21 6 0 -1.013606 0.367985 2.099277 22 1 0 -2.033298 0.384395 2.494305 23 1 0 0.154046 0.980313 3.829428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398101 0.000000 3 C 2.285266 1.398132 0.000000 4 O 3.403800 2.219759 1.219794 0.000000 5 O 1.219813 2.219779 3.403843 4.418777 0.000000 6 C 1.511121 2.399408 2.413041 3.624146 2.508162 7 H 2.152138 3.123918 3.167904 4.331982 2.883820 8 C 2.412985 2.399383 1.511129 2.508210 3.624095 9 H 3.166708 3.122790 2.151745 2.883831 4.330520 10 C 2.546441 3.523153 3.517977 4.658348 3.210689 11 H 2.834706 4.059518 4.362842 5.542025 3.073672 12 C 3.519013 3.524202 2.546819 3.210831 4.659702 13 H 4.364387 4.061513 2.836057 3.075070 5.543941 14 C 3.847004 4.673307 4.276665 5.309821 4.630934 15 H 4.131461 5.070776 4.728250 5.799669 4.838622 16 H 4.698149 5.567881 5.227599 6.227158 5.349486 17 C 4.275900 4.672981 3.846765 4.631031 5.309127 18 H 4.722896 5.066827 4.128850 4.837542 5.793881 19 H 5.229461 5.569690 4.698869 5.349985 6.229701 20 C 3.461819 3.537519 2.983810 3.652970 4.393547 21 C 2.984625 3.536471 3.459640 4.390397 3.654880 22 H 3.488469 4.080770 4.262297 5.138065 3.847672 23 H 4.265283 4.082657 3.487887 3.845544 5.142433 6 7 8 9 10 6 C 0.000000 7 H 1.121293 0.000000 8 C 1.548676 2.217570 0.000000 9 H 2.217500 2.363391 1.121327 0.000000 10 C 1.535672 2.183832 2.520557 3.296948 0.000000 11 H 2.191731 2.527366 3.501370 4.215449 1.118138 12 C 2.520421 3.295698 1.535679 2.184119 2.579344 13 H 3.501418 4.214318 2.191926 2.527292 3.696996 14 C 2.463222 2.705289 2.904277 3.307508 1.536886 15 H 2.695167 2.450602 3.293529 3.388514 2.182623 16 H 3.444938 3.720168 3.928421 4.392200 2.174706 17 C 2.902564 3.303584 2.462651 2.705558 2.509729 18 H 3.287551 3.379393 2.691612 2.447569 3.271877 19 H 3.928504 4.389113 3.444817 3.719307 3.267751 20 C 2.859394 3.878798 2.468314 3.445275 2.392553 21 C 2.468586 3.445248 2.858809 3.879015 1.502711 22 H 3.310340 4.249496 3.876696 4.926935 2.254281 23 H 3.877530 4.926987 3.310067 4.249182 3.444964 11 12 13 14 15 11 H 0.000000 12 C 3.696988 0.000000 13 H 4.814211 1.118148 0.000000 14 C 2.205508 2.509786 3.494546 0.000000 15 H 2.544080 3.274558 4.194522 1.119238 0.000000 16 H 2.518062 3.265034 4.172437 1.119298 1.806889 17 C 3.494605 1.536839 2.205374 1.526335 2.185133 18 H 4.191707 2.182029 2.544819 2.185004 2.307343 19 H 4.175585 2.175321 2.517100 2.183409 2.927486 20 C 3.354273 1.502677 2.186573 2.837022 3.854908 21 C 2.186688 2.392587 3.354237 2.449296 3.428899 22 H 2.469375 3.444993 4.331646 3.285947 4.231464 23 H 4.331713 2.254215 2.469158 3.848361 4.896931 16 17 18 19 20 16 H 0.000000 17 C 2.183288 0.000000 18 H 2.929836 1.119292 0.000000 19 H 2.302392 1.119268 1.806792 0.000000 20 C 3.245755 2.450017 3.428981 2.732988 0.000000 21 C 2.728980 2.838191 3.854405 3.251127 1.343870 22 H 3.291985 3.849894 4.896899 4.115187 2.175278 23 H 4.108701 3.286726 4.232387 3.296043 1.093658 21 22 23 21 C 0.000000 22 H 1.093658 0.000000 23 H 2.175265 2.630997 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 -1.454080 -1.142560 -0.182811 2 8 0 -2.205231 0.000208 0.107945 3 6 0 -1.453514 1.142706 -0.182558 4 8 0 -2.001319 2.209545 0.040289 5 8 0 -2.002480 -2.209231 0.039479 6 6 0 -0.102979 -0.774569 -0.750785 7 1 0 -0.026062 -1.182441 -1.792430 8 6 0 -0.102958 0.774106 -0.751455 9 1 0 -0.027719 1.180949 -1.793661 10 6 0 1.073268 -1.289669 0.091476 11 1 0 1.063444 -2.407053 0.131337 12 6 0 1.074541 1.289674 0.088779 13 1 0 1.066184 2.407154 0.126496 14 6 0 2.354032 -0.764507 -0.576258 15 1 0 2.418496 -1.157569 -1.622221 16 1 0 3.241007 -1.150907 -0.013408 17 6 0 2.353676 0.761823 -0.579849 18 1 0 2.414040 1.149762 -1.628026 19 1 0 3.242618 1.151467 -0.022426 20 6 0 0.994929 0.673400 1.456955 21 6 0 0.993702 -0.670469 1.458370 22 1 0 0.947000 -1.313070 2.342096 23 1 0 0.949536 1.317924 2.339348 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073475 0.8808198 0.6588285 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0968037113 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)-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000103 -0.000005 -0.000088 Ang= -0.02 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) = -0.160170486851 A.U. after 9 cycles NFock= 8 Conv=0.84D-08 -V/T= 0.9966 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 -0.000041563 0.000044547 0.000040552 2 8 0.000021932 -0.000028791 -0.000015635 3 6 -0.000059974 0.000028403 0.000015621 4 8 -0.000014252 -0.000011292 -0.000018614 5 8 0.000053643 -0.000002109 0.000013598 6 6 0.000042627 0.000021803 -0.000016101 7 1 -0.000009652 0.000010399 -0.000019880 8 6 0.000009869 0.000044556 -0.000082125 9 1 0.000017850 -0.000015679 0.000016984 10 6 -0.000033346 -0.000013607 0.000032240 11 1 0.000005442 -0.000007769 0.000003667 12 6 0.000003504 0.000007586 0.000063967 13 1 -0.000003875 0.000004700 -0.000014866 14 6 -0.000030080 -0.000035023 0.000008037 15 1 -0.000000957 0.000026169 -0.000004119 16 1 0.000016530 -0.000018536 -0.000008050 17 6 0.000037089 -0.000055124 -0.000000212 18 1 0.000005691 -0.000021226 -0.000001059 19 1 -0.000030110 0.000025132 0.000009510 20 6 0.000073655 0.000018259 0.000013542 21 6 -0.000054695 -0.000025669 -0.000052288 22 1 0.000007151 0.000000885 0.000013272 23 1 -0.000016478 0.000002387 0.000001961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082125 RMS 0.000028976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064720 RMS 0.000013710 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 8 9 10 11 12 13 14 15 16 DE= -4.67D-07 DEPred=-3.68D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 8.07D-03 DXMaxT set to 1.56D-01 ITU= 0 0 1 1 -1 1 -1 1 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00273 0.00548 0.00802 0.01116 0.01488 Eigenvalues --- 0.01702 0.02298 0.02541 0.02911 0.03271 Eigenvalues --- 0.03393 0.04132 0.04542 0.04711 0.04761 Eigenvalues --- 0.04918 0.05098 0.05472 0.05558 0.05798 Eigenvalues --- 0.06151 0.06460 0.07506 0.08157 0.08362 Eigenvalues --- 0.08745 0.09069 0.09282 0.09746 0.10516 Eigenvalues --- 0.12532 0.14194 0.16002 0.16295 0.18500 Eigenvalues --- 0.22376 0.23152 0.24843 0.24977 0.25864 Eigenvalues --- 0.26507 0.26971 0.27906 0.28465 0.28678 Eigenvalues --- 0.31241 0.35642 0.35806 0.36672 0.37153 Eigenvalues --- 0.37211 0.37220 0.37229 0.37232 0.37234 Eigenvalues --- 0.37523 0.39577 0.39951 0.41503 0.44173 Eigenvalues --- 0.50503 0.73583 1.01022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.43973906D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.42986 -0.29712 -0.13070 -0.00262 0.00058 Iteration 1 RMS(Cart)= 0.00105493 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64203 -0.00004 0.00003 -0.00011 -0.00008 2.64195 R2 2.30511 -0.00005 0.00003 -0.00007 -0.00004 2.30508 R3 2.85560 0.00002 -0.00001 0.00008 0.00007 2.85567 R4 2.64209 -0.00004 0.00003 -0.00012 -0.00009 2.64200 R5 2.30508 -0.00002 0.00003 -0.00001 0.00002 2.30510 R6 2.85562 0.00002 -0.00003 0.00011 0.00008 2.85570 R7 2.11894 0.00001 0.00001 0.00003 0.00003 2.11897 R8 2.92657 -0.00001 0.00003 0.00003 0.00006 2.92663 R9 2.90200 0.00006 -0.00006 0.00020 0.00014 2.90214 R10 2.11900 0.00001 -0.00002 0.00000 -0.00002 2.11898 R11 2.90201 0.00006 -0.00015 0.00018 0.00003 2.90204 R12 2.11298 0.00000 -0.00001 0.00000 -0.00001 2.11297 R13 2.90429 0.00003 0.00000 0.00013 0.00013 2.90443 R14 2.83971 -0.00002 0.00002 -0.00011 -0.00009 2.83962 R15 2.11299 -0.00001 -0.00001 0.00000 -0.00001 2.11298 R16 2.90421 0.00005 -0.00005 0.00016 0.00012 2.90432 R17 2.83965 -0.00002 0.00008 -0.00003 0.00005 2.83970 R18 2.11505 0.00000 -0.00001 0.00005 0.00004 2.11510 R19 2.11517 0.00000 -0.00001 -0.00003 -0.00004 2.11513 R20 2.88435 0.00003 -0.00001 -0.00003 -0.00003 2.88432 R21 2.11516 0.00001 -0.00003 -0.00003 -0.00006 2.11509 R22 2.11511 -0.00001 0.00001 0.00002 0.00003 2.11514 R23 2.53955 0.00004 -0.00010 0.00013 0.00003 2.53958 R24 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 R25 2.06671 0.00000 0.00002 0.00000 0.00002 2.06674 A1 2.02118 -0.00001 0.00000 -0.00004 -0.00004 2.02114 A2 1.93852 0.00001 -0.00002 0.00006 0.00004 1.93856 A3 2.32322 0.00001 0.00002 -0.00003 0.00000 2.32322 A4 1.91330 0.00000 0.00001 -0.00003 -0.00001 1.91329 A5 2.02114 -0.00001 0.00000 -0.00002 -0.00002 2.02112 A6 1.93845 0.00001 -0.00001 0.00007 0.00006 1.93851 A7 2.32333 0.00000 0.00001 -0.00005 -0.00004 2.32329 A8 1.89855 0.00000 -0.00001 -0.00016 -0.00018 1.89837 A9 1.81697 -0.00001 0.00001 -0.00004 -0.00003 1.81694 A10 1.97905 0.00000 0.00008 0.00007 0.00015 1.97920 A11 1.94266 0.00000 -0.00008 0.00012 0.00004 1.94269 A12 1.91235 0.00000 0.00000 0.00010 0.00010 1.91245 A13 1.91309 0.00000 0.00001 -0.00009 -0.00009 1.91300 A14 1.81703 -0.00001 0.00001 -0.00007 -0.00006 1.81696 A15 1.89798 0.00001 0.00002 0.00013 0.00014 1.89812 A16 1.97949 0.00000 -0.00002 -0.00020 -0.00022 1.97927 A17 1.94252 0.00001 -0.00001 0.00012 0.00011 1.94264 A18 1.91293 0.00000 0.00004 0.00003 0.00007 1.91300 A19 1.91270 -0.00001 -0.00004 0.00000 -0.00004 1.91266 A20 1.92625 0.00000 0.00001 0.00005 0.00006 1.92632 A21 1.86022 0.00001 -0.00027 0.00000 -0.00027 1.85995 A22 1.89666 -0.00001 0.00004 -0.00015 -0.00011 1.89655 A23 1.94366 0.00000 0.00009 -0.00010 -0.00001 1.94365 A24 1.95939 0.00000 -0.00001 -0.00003 -0.00003 1.95935 A25 1.87394 0.00000 0.00012 0.00023 0.00035 1.87430 A26 1.92650 -0.00001 -0.00001 -0.00006 -0.00007 1.92643 A27 1.85963 0.00001 0.00000 0.00036 0.00036 1.85999 A28 1.89638 -0.00001 0.00003 0.00007 0.00010 1.89647 A29 1.94352 0.00000 0.00002 0.00000 0.00003 1.94355 A30 1.95926 0.00000 0.00005 -0.00001 0.00004 1.95930 A31 1.87482 -0.00001 -0.00010 -0.00035 -0.00044 1.87438 A32 1.91136 -0.00001 -0.00012 -0.00023 -0.00034 1.91102 A33 1.90069 0.00001 0.00009 0.00031 0.00040 1.90109 A34 1.92041 0.00000 0.00000 0.00003 0.00004 1.92045 A35 1.87870 0.00000 -0.00005 -0.00004 -0.00009 1.87861 A36 1.92730 0.00000 0.00000 -0.00008 -0.00008 1.92722 A37 1.92472 0.00000 0.00007 0.00001 0.00007 1.92480 A38 1.92052 -0.00001 0.00004 -0.00006 -0.00003 1.92049 A39 1.91057 0.00001 0.00008 0.00029 0.00037 1.91094 A40 1.90159 0.00000 -0.00012 -0.00026 -0.00037 1.90122 A41 1.92707 0.00000 0.00003 0.00009 0.00011 1.92718 A42 1.92492 0.00000 0.00001 -0.00013 -0.00012 1.92480 A43 1.87852 0.00001 -0.00004 0.00008 0.00004 1.87856 A44 1.99448 0.00000 0.00000 -0.00004 -0.00004 1.99444 A45 2.08876 0.00001 -0.00005 0.00011 0.00006 2.08882 A46 2.19993 -0.00002 0.00005 -0.00007 -0.00002 2.19991 A47 1.99440 0.00000 0.00006 0.00001 0.00007 1.99447 A48 2.08882 0.00001 -0.00007 0.00012 0.00005 2.08887 A49 2.19995 -0.00002 0.00001 -0.00012 -0.00011 2.19984 D1 3.13275 0.00000 -0.00012 0.00002 -0.00010 3.13265 D2 -0.03009 -0.00001 0.00006 -0.00032 -0.00027 -0.03036 D3 -2.05549 0.00000 0.00011 0.00049 0.00060 -2.05489 D4 0.01727 0.00000 0.00001 0.00053 0.00054 0.01781 D5 2.09530 0.00000 0.00007 0.00043 0.00050 2.09580 D6 1.05990 -0.00001 0.00033 0.00006 0.00039 1.06029 D7 3.13265 -0.00001 0.00023 0.00010 0.00033 3.13298 D8 -1.07250 -0.00001 0.00029 0.00000 0.00029 -1.07221 D9 -3.13246 0.00000 -0.00001 -0.00002 -0.00003 -3.13249 D10 0.03074 0.00001 -0.00011 -0.00003 -0.00014 0.03060 D11 -0.01887 -0.00001 0.00011 0.00035 0.00046 -0.01841 D12 2.05349 0.00000 0.00012 0.00051 0.00063 2.05412 D13 -2.09698 0.00000 0.00006 0.00047 0.00053 -2.09644 D14 -3.13382 0.00000 0.00000 0.00033 0.00033 -3.13349 D15 -1.06145 0.00001 0.00000 0.00049 0.00049 -1.06096 D16 1.07127 0.00001 -0.00005 0.00045 0.00040 1.07166 D17 0.00092 0.00000 -0.00007 -0.00051 -0.00058 0.00034 D18 -2.04072 -0.00001 -0.00009 -0.00067 -0.00076 -2.04148 D19 2.12383 0.00000 -0.00007 -0.00077 -0.00084 2.12300 D20 2.04327 0.00000 -0.00012 -0.00066 -0.00079 2.04249 D21 0.00163 -0.00001 -0.00014 -0.00083 -0.00097 0.00066 D22 -2.11700 -0.00001 -0.00012 -0.00093 -0.00104 -2.11805 D23 -2.12153 0.00000 -0.00017 -0.00052 -0.00069 -2.12222 D24 2.12002 -0.00001 -0.00020 -0.00068 -0.00088 2.11914 D25 0.00139 0.00000 -0.00017 -0.00078 -0.00095 0.00043 D26 1.08365 0.00001 -0.00003 0.00060 0.00057 1.08422 D27 -3.08659 0.00001 -0.00008 0.00050 0.00043 -3.08616 D28 -1.07196 0.00001 -0.00005 0.00070 0.00065 -1.07131 D29 -1.04106 0.00001 -0.00006 0.00069 0.00063 -1.04043 D30 1.07189 0.00001 -0.00011 0.00059 0.00048 1.07237 D31 3.08653 0.00001 -0.00009 0.00079 0.00070 3.08722 D32 3.10559 0.00000 0.00004 0.00053 0.00057 3.10617 D33 -1.06464 0.00000 -0.00001 0.00044 0.00043 -1.06422 D34 0.94999 0.00000 0.00001 0.00063 0.00065 0.95064 D35 -1.08511 -0.00001 0.00011 0.00031 0.00042 -1.08469 D36 3.08551 -0.00002 0.00009 0.00012 0.00021 3.08572 D37 1.07030 -0.00001 0.00019 0.00030 0.00049 1.07080 D38 -3.10728 0.00001 0.00009 0.00050 0.00058 -3.10670 D39 1.06334 0.00000 0.00007 0.00031 0.00037 1.06371 D40 -0.95187 0.00000 0.00016 0.00049 0.00066 -0.95121 D41 1.03941 0.00000 0.00009 0.00033 0.00042 1.03983 D42 -1.07315 -0.00001 0.00007 0.00014 0.00021 -1.07294 D43 -3.08836 0.00000 0.00017 0.00033 0.00049 -3.08787 D44 -1.05448 0.00000 0.00061 0.00123 0.00183 -1.05264 D45 -3.10461 -0.00001 0.00067 0.00123 0.00190 -3.10271 D46 1.06705 -0.00001 0.00053 0.00100 0.00153 1.06858 D47 1.04732 0.00001 0.00050 0.00123 0.00173 1.04905 D48 -1.00282 0.00000 0.00057 0.00123 0.00180 -1.00102 D49 -3.11434 0.00000 0.00042 0.00101 0.00143 -3.11291 D50 -3.08435 0.00000 0.00063 0.00129 0.00192 -3.08243 D51 1.14870 0.00000 0.00070 0.00129 0.00199 1.15069 D52 -0.96282 0.00000 0.00056 0.00106 0.00162 -0.96120 D53 -0.99964 0.00000 0.00024 -0.00006 0.00019 -0.99945 D54 2.14786 0.00000 0.00025 -0.00024 0.00000 2.14787 D55 -3.13529 0.00000 0.00021 0.00000 0.00020 -3.13508 D56 0.01222 0.00000 0.00021 -0.00019 0.00002 0.01224 D57 1.00607 0.00001 0.00002 -0.00002 0.00000 1.00607 D58 -2.12961 0.00001 0.00002 -0.00020 -0.00018 -2.12979 D59 -1.07066 0.00001 0.00046 0.00111 0.00157 -1.06909 D60 1.05013 0.00000 0.00056 0.00137 0.00193 1.05206 D61 3.10012 0.00001 0.00049 0.00148 0.00197 3.10209 D62 3.11087 0.00000 0.00045 0.00096 0.00142 3.11229 D63 -1.05152 0.00000 0.00056 0.00122 0.00178 -1.04974 D64 0.99847 0.00001 0.00049 0.00133 0.00182 1.00029 D65 0.95902 0.00000 0.00044 0.00120 0.00164 0.96066 D66 3.07981 0.00000 0.00054 0.00146 0.00200 3.08181 D67 -1.15339 0.00001 0.00047 0.00157 0.00204 -1.15134 D68 0.99904 0.00000 0.00009 0.00011 0.00020 0.99924 D69 -2.14787 0.00001 0.00013 -0.00004 0.00009 -2.14778 D70 3.13471 0.00000 0.00013 0.00007 0.00020 3.13492 D71 -0.01220 0.00000 0.00017 -0.00007 0.00010 -0.01210 D72 -1.00630 0.00000 0.00013 -0.00017 -0.00004 -1.00634 D73 2.12997 0.00000 0.00016 -0.00031 -0.00015 2.12983 D74 0.00267 0.00000 -0.00071 -0.00156 -0.00226 0.00041 D75 -2.10825 -0.00001 -0.00085 -0.00194 -0.00278 -2.11103 D76 2.10103 -0.00001 -0.00082 -0.00200 -0.00282 2.09821 D77 2.11467 -0.00001 -0.00085 -0.00187 -0.00272 2.11194 D78 0.00375 -0.00001 -0.00099 -0.00225 -0.00324 0.00051 D79 -2.07016 -0.00002 -0.00096 -0.00232 -0.00328 -2.07344 D80 -2.09437 -0.00001 -0.00087 -0.00196 -0.00284 -2.09720 D81 2.07790 -0.00002 -0.00101 -0.00235 -0.00335 2.07455 D82 0.00399 -0.00002 -0.00098 -0.00241 -0.00340 0.00060 D83 0.00079 0.00000 -0.00026 -0.00026 -0.00052 0.00027 D84 3.13603 0.00000 -0.00026 -0.00006 -0.00032 3.13571 D85 -3.13509 0.00000 -0.00030 -0.00010 -0.00040 -3.13549 D86 0.00015 0.00000 -0.00030 0.00009 -0.00021 -0.00005 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004816 0.001800 NO RMS Displacement 0.001055 0.001200 YES Predicted change in Energy=-2.780977D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810526 2.403560 -0.073327 2 8 0 -0.109495 3.426794 0.571741 3 6 0 1.088654 2.922847 1.086635 4 8 0 1.788084 3.723660 1.684480 5 8 0 -1.884096 2.719559 -0.558597 6 6 0 -0.032754 1.108318 -0.041505 7 1 0 0.203212 0.803223 -1.094394 8 6 0 1.254511 1.460328 0.744328 9 1 0 2.167745 1.341095 0.104693 10 6 0 -0.775575 -0.031833 0.670387 11 1 0 -1.726640 -0.271635 0.133546 12 6 0 1.368706 0.554055 1.978828 13 1 0 2.275482 0.821744 2.575771 14 6 0 0.179156 -1.236226 0.683083 15 1 0 0.429931 -1.525153 -0.368762 16 1 0 -0.340088 -2.106056 1.159070 17 6 0 1.448137 -0.889380 1.457051 18 1 0 2.348222 -1.000315 0.801090 19 1 0 1.574390 -1.583266 2.326179 20 6 0 0.103624 0.672742 2.781076 21 6 0 -1.013572 0.367666 2.099286 22 1 0 -2.033207 0.383762 2.494504 23 1 0 0.153934 0.981040 3.829172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398058 0.000000 3 C 2.285182 1.398084 0.000000 4 O 3.403722 2.219712 1.219805 0.000000 5 O 1.219793 2.219697 3.403727 4.418656 0.000000 6 C 1.511156 2.399435 2.413041 3.624153 2.508177 7 H 2.152050 3.123606 3.167602 4.331618 2.883796 8 C 2.413011 2.399435 1.511173 2.508238 3.624104 9 H 3.167116 3.123155 2.151880 2.883832 4.330997 10 C 2.546659 3.523563 3.518344 4.658805 3.210823 11 H 2.835265 4.060240 4.363367 5.542658 3.074264 12 C 3.518673 3.523862 2.546687 3.210750 4.659255 13 H 4.363865 4.060855 2.835617 3.074586 5.543290 14 C 3.847033 4.673272 4.276438 5.309606 4.631093 15 H 4.130472 5.069251 4.726183 5.797450 4.838217 16 H 4.698590 5.568712 5.228423 6.228223 5.349851 17 C 4.276338 4.673259 3.847013 4.631137 5.309525 18 H 4.725321 5.068754 4.130284 4.838396 5.796442 19 H 5.228789 5.569041 4.698666 5.349851 6.228753 20 C 3.461072 3.537143 2.984021 3.653495 4.392483 21 C 2.984349 3.536808 3.460312 4.391359 3.654252 22 H 3.488308 4.081388 4.263222 5.139389 3.847026 23 H 4.264182 4.081907 3.487954 3.846052 5.140869 6 7 8 9 10 6 C 0.000000 7 H 1.121311 0.000000 8 C 1.548707 2.217638 0.000000 9 H 2.217601 2.363580 1.121315 0.000000 10 C 1.535747 2.183986 2.520567 3.296676 0.000000 11 H 2.191841 2.527347 3.501429 4.215206 1.118136 12 C 2.520524 3.296234 1.535696 2.184097 2.579384 13 H 3.501459 4.214827 2.191884 2.527362 3.697031 14 C 2.463092 2.705431 2.903711 3.306298 1.536956 15 H 2.693761 2.449342 3.291200 3.385194 2.182448 16 H 3.445001 3.719836 3.928593 4.391331 2.175054 17 C 2.903361 3.305240 2.463045 2.705868 2.509805 18 H 3.290190 3.383294 2.693361 2.449437 3.273095 19 H 3.928545 4.390419 3.445002 3.720075 3.266638 20 C 2.859246 3.878944 2.468435 3.445332 2.392577 21 C 2.468513 3.445267 2.859024 3.879013 1.502663 22 H 3.310308 4.249436 3.877009 4.927036 2.254276 23 H 3.877266 4.927023 3.310173 4.249331 3.444971 11 12 13 14 15 11 H 0.000000 12 C 3.697025 0.000000 13 H 4.814242 1.118142 0.000000 14 C 2.205557 2.509799 3.494580 0.000000 15 H 2.544488 3.273467 4.193360 1.119261 0.000000 16 H 2.517801 3.266216 4.173759 1.119277 1.806834 17 C 3.494636 1.536901 2.205443 1.526316 2.185073 18 H 4.192981 2.182335 2.544540 2.185046 2.307347 19 H 4.174303 2.175109 2.517519 2.183318 2.928459 20 C 3.354270 1.502704 2.186623 2.837505 3.854698 21 C 2.186620 2.392592 3.354266 2.449633 3.428954 22 H 2.469342 3.444986 4.331655 3.286359 4.231938 23 H 4.331675 2.254275 2.469282 3.848997 4.896921 16 17 18 19 20 16 H 0.000000 17 C 2.183310 0.000000 18 H 2.928792 1.119260 0.000000 19 H 2.302320 1.119286 1.806805 0.000000 20 C 3.247999 2.449690 3.428948 2.731237 0.000000 21 C 2.730730 2.837718 3.854652 3.248871 1.343888 22 H 3.293816 3.849280 4.896962 4.112455 2.175243 23 H 4.111406 3.286395 4.232015 3.294290 1.093657 21 22 23 21 C 0.000000 22 H 1.093669 0.000000 23 H 2.175271 2.630906 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 -1.453979 -1.142534 -0.182685 2 8 0 -2.205253 0.000141 0.107917 3 6 0 -1.453679 1.142648 -0.182691 4 8 0 -2.001643 2.209451 0.039999 5 8 0 -2.002247 -2.209205 0.039826 6 6 0 -0.103010 -0.774496 -0.751036 7 1 0 -0.026664 -1.182180 -1.792815 8 6 0 -0.102933 0.774211 -0.751358 9 1 0 -0.027229 1.181399 -1.793382 10 6 0 1.073686 -1.289727 0.090655 11 1 0 1.064317 -2.407136 0.129872 12 6 0 1.074140 1.289656 0.089579 13 1 0 1.065322 2.407105 0.127954 14 6 0 2.353939 -0.763678 -0.577521 15 1 0 2.416723 -1.154848 -1.624320 16 1 0 3.241673 -1.151378 -0.016808 17 6 0 2.354007 0.762638 -0.578444 18 1 0 2.416295 1.152498 -1.625761 19 1 0 3.242117 1.150941 -0.018727 20 6 0 0.994485 0.672473 1.457373 21 6 0 0.994058 -0.671414 1.457894 22 1 0 0.947757 -1.314539 2.341274 23 1 0 0.948546 1.316367 2.340195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073821 0.8807849 0.6588151 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.0944409746 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)-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000186 0.000008 -0.000051 Ang= -0.02 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) = -0.160170799727 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 0.9966 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 -0.000026372 -0.000014023 0.000022945 2 8 0.000021554 -0.000003861 -0.000005253 3 6 -0.000007620 0.000013557 0.000039536 4 8 -0.000015076 -0.000023030 -0.000024797 5 8 0.000005185 0.000002096 -0.000006451 6 6 0.000041175 0.000020628 0.000006065 7 1 -0.000009639 0.000003034 -0.000002686 8 6 -0.000019832 0.000032050 -0.000058633 9 1 0.000010114 -0.000013762 0.000013215 10 6 0.000014711 -0.000017963 0.000001220 11 1 0.000011061 -0.000006324 -0.000000556 12 6 -0.000014400 -0.000022408 0.000045922 13 1 -0.000003097 0.000001092 -0.000013208 14 6 -0.000050500 0.000003265 -0.000014574 15 1 -0.000000112 0.000010854 -0.000001282 16 1 0.000000446 0.000004440 0.000006760 17 6 0.000030348 -0.000010500 0.000019893 18 1 0.000003479 0.000004648 -0.000007675 19 1 -0.000013402 0.000012349 0.000001735 20 6 0.000062167 0.000026142 -0.000006075 21 6 -0.000036671 -0.000020295 -0.000022997 22 1 0.000008919 0.000001661 0.000005342 23 1 -0.000012439 -0.000003649 0.000001551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062167 RMS 0.000020302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035918 RMS 0.000007410 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 8 9 10 11 12 13 14 15 16 17 DE= -3.13D-07 DEPred=-2.78D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.24D-02 DXMaxT set to 1.56D-01 ITU= 0 0 0 1 1 -1 1 -1 1 0 -1 1 1 0 0 1 0 Eigenvalues --- 0.00242 0.00567 0.00802 0.01117 0.01492 Eigenvalues --- 0.01690 0.02293 0.02548 0.02831 0.03268 Eigenvalues --- 0.03399 0.04154 0.04568 0.04719 0.04762 Eigenvalues --- 0.04912 0.05100 0.05455 0.05522 0.05795 Eigenvalues --- 0.06153 0.06466 0.07502 0.08152 0.08303 Eigenvalues --- 0.08741 0.09130 0.09306 0.09835 0.10533 Eigenvalues --- 0.12580 0.14081 0.16008 0.16329 0.18510 Eigenvalues --- 0.22455 0.23312 0.24859 0.24974 0.25875 Eigenvalues --- 0.26704 0.27056 0.27914 0.28628 0.28888 Eigenvalues --- 0.31510 0.35526 0.35807 0.36644 0.37155 Eigenvalues --- 0.37213 0.37229 0.37232 0.37234 0.37250 Eigenvalues --- 0.37551 0.39207 0.39959 0.41619 0.44546 Eigenvalues --- 0.50874 0.73524 0.99329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.08307856D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20955 -0.27651 -0.00978 0.05092 0.02582 Iteration 1 RMS(Cart)= 0.00032286 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64195 0.00000 -0.00003 0.00005 0.00002 2.64197 R2 2.30508 0.00000 -0.00001 0.00006 0.00004 2.30512 R3 2.85567 0.00000 0.00002 0.00000 0.00002 2.85569 R4 2.64200 -0.00001 -0.00003 0.00001 -0.00002 2.64197 R5 2.30510 -0.00004 0.00000 -0.00007 -0.00006 2.30503 R6 2.85570 -0.00001 0.00003 -0.00004 -0.00001 2.85570 R7 2.11897 0.00000 0.00001 -0.00002 -0.00001 2.11896 R8 2.92663 -0.00002 0.00002 -0.00011 -0.00009 2.92655 R9 2.90214 0.00001 0.00005 -0.00006 0.00000 2.90214 R10 2.11898 0.00000 0.00000 -0.00003 -0.00002 2.11895 R11 2.90204 0.00002 0.00002 0.00007 0.00009 2.90213 R12 2.11297 -0.00001 0.00001 -0.00003 -0.00002 2.11295 R13 2.90443 -0.00003 0.00001 -0.00014 -0.00012 2.90430 R14 2.83962 -0.00001 -0.00002 -0.00003 -0.00005 2.83957 R15 2.11298 -0.00001 0.00000 -0.00003 -0.00003 2.11295 R16 2.90432 0.00000 0.00004 -0.00006 -0.00002 2.90430 R17 2.83970 -0.00003 0.00000 -0.00011 -0.00012 2.83958 R18 2.11510 0.00000 0.00002 -0.00002 0.00000 2.11510 R19 2.11513 0.00000 -0.00001 0.00000 -0.00001 2.11512 R20 2.88432 0.00003 0.00000 0.00004 0.00004 2.88436 R21 2.11509 0.00001 0.00000 0.00000 0.00000 2.11509 R22 2.11514 -0.00001 0.00001 -0.00002 -0.00002 2.11513 R23 2.53958 0.00003 0.00003 0.00006 0.00008 2.53966 R24 2.06671 0.00000 0.00000 0.00000 0.00000 2.06671 R25 2.06674 -0.00001 0.00000 -0.00001 -0.00001 2.06672 A1 2.02114 0.00000 -0.00001 0.00005 0.00004 2.02118 A2 1.93856 -0.00001 0.00002 -0.00006 -0.00004 1.93851 A3 2.32322 0.00000 -0.00001 0.00000 0.00000 2.32322 A4 1.91329 0.00000 0.00000 0.00001 0.00001 1.91330 A5 2.02112 0.00000 -0.00001 0.00005 0.00004 2.02116 A6 1.93851 0.00000 0.00002 -0.00002 0.00000 1.93851 A7 2.32329 0.00000 -0.00002 -0.00003 -0.00005 2.32324 A8 1.89837 0.00000 -0.00004 -0.00003 -0.00007 1.89830 A9 1.81694 0.00000 -0.00001 0.00004 0.00003 1.81697 A10 1.97920 -0.00001 0.00002 -0.00011 -0.00010 1.97910 A11 1.94269 0.00000 0.00005 0.00007 0.00012 1.94281 A12 1.91245 0.00000 0.00001 0.00002 0.00003 1.91249 A13 1.91300 0.00000 -0.00002 0.00002 0.00000 1.91300 A14 1.81696 0.00000 -0.00002 0.00003 0.00001 1.81697 A15 1.89812 0.00001 0.00003 0.00012 0.00016 1.89828 A16 1.97927 -0.00001 -0.00007 -0.00012 -0.00018 1.97909 A17 1.94264 0.00000 0.00004 0.00011 0.00015 1.94279 A18 1.91300 0.00000 0.00000 0.00001 0.00001 1.91301 A19 1.91266 -0.00001 0.00001 -0.00014 -0.00013 1.91253 A20 1.92632 0.00000 0.00002 -0.00001 0.00000 1.92632 A21 1.85995 0.00001 0.00002 0.00002 0.00004 1.85999 A22 1.89655 -0.00001 -0.00002 -0.00003 -0.00006 1.89649 A23 1.94365 -0.00001 -0.00004 -0.00006 -0.00010 1.94355 A24 1.95935 0.00000 0.00001 0.00006 0.00007 1.95942 A25 1.87430 0.00000 0.00002 0.00002 0.00004 1.87434 A26 1.92643 0.00000 -0.00002 -0.00006 -0.00009 1.92634 A27 1.85999 0.00000 0.00007 -0.00003 0.00004 1.86003 A28 1.89647 -0.00001 -0.00001 0.00002 0.00000 1.89647 A29 1.94355 0.00000 0.00000 0.00000 0.00000 1.94355 A30 1.95930 0.00000 0.00001 0.00009 0.00009 1.95939 A31 1.87438 0.00000 -0.00004 -0.00001 -0.00005 1.87432 A32 1.91102 0.00000 -0.00004 -0.00004 -0.00008 1.91094 A33 1.90109 0.00000 0.00006 -0.00004 0.00002 1.90111 A34 1.92045 0.00000 0.00001 0.00001 0.00002 1.92046 A35 1.87861 0.00001 -0.00001 0.00007 0.00006 1.87867 A36 1.92722 0.00000 -0.00001 0.00001 0.00000 1.92722 A37 1.92480 0.00000 0.00000 -0.00002 -0.00002 1.92478 A38 1.92049 -0.00001 -0.00001 -0.00001 -0.00002 1.92047 A39 1.91094 0.00000 0.00005 -0.00003 0.00002 1.91096 A40 1.90122 0.00000 -0.00006 -0.00006 -0.00012 1.90110 A41 1.92718 0.00000 0.00002 0.00000 0.00003 1.92721 A42 1.92480 0.00000 -0.00003 -0.00001 -0.00004 1.92476 A43 1.87856 0.00001 0.00002 0.00011 0.00013 1.87869 A44 1.99444 0.00000 0.00000 0.00000 -0.00001 1.99443 A45 2.08882 0.00001 0.00003 0.00010 0.00013 2.08895 A46 2.19991 -0.00001 -0.00003 -0.00009 -0.00012 2.19979 A47 1.99447 0.00000 0.00000 -0.00001 -0.00001 1.99446 A48 2.08887 0.00001 0.00004 0.00007 0.00011 2.08898 A49 2.19984 -0.00001 -0.00004 -0.00007 -0.00010 2.19973 D1 3.13265 0.00000 -0.00004 0.00004 0.00000 3.13266 D2 -0.03036 -0.00001 -0.00010 -0.00009 -0.00020 -0.03056 D3 -2.05489 0.00000 0.00011 0.00010 0.00021 -2.05468 D4 0.01781 0.00000 0.00013 0.00019 0.00032 0.01813 D5 2.09580 0.00001 0.00011 0.00017 0.00028 2.09608 D6 1.06029 -0.00001 0.00003 -0.00006 -0.00004 1.06025 D7 3.13298 0.00000 0.00005 0.00002 0.00008 3.13306 D8 -1.07221 0.00000 0.00003 0.00001 0.00004 -1.07217 D9 -3.13249 0.00000 -0.00005 -0.00010 -0.00015 -3.13264 D10 0.03060 0.00001 0.00003 -0.00005 -0.00002 0.03058 D11 -0.01841 0.00000 0.00005 0.00017 0.00022 -0.01819 D12 2.05412 0.00000 0.00011 0.00036 0.00047 2.05459 D13 -2.09644 0.00000 0.00010 0.00020 0.00030 -2.09615 D14 -3.13349 0.00000 0.00015 0.00023 0.00038 -3.13311 D15 -1.06096 0.00001 0.00021 0.00042 0.00063 -1.06033 D16 1.07166 0.00000 0.00020 0.00026 0.00046 1.07212 D17 0.00034 0.00000 -0.00010 -0.00021 -0.00031 0.00004 D18 -2.04148 -0.00001 -0.00015 -0.00042 -0.00057 -2.04206 D19 2.12300 -0.00001 -0.00019 -0.00032 -0.00052 2.12248 D20 2.04249 0.00000 -0.00014 -0.00019 -0.00033 2.04216 D21 0.00066 -0.00001 -0.00019 -0.00040 -0.00059 0.00007 D22 -2.11805 0.00000 -0.00023 -0.00030 -0.00053 -2.11858 D23 -2.12222 0.00001 -0.00011 -0.00010 -0.00021 -2.12243 D24 2.11914 -0.00001 -0.00016 -0.00031 -0.00047 2.11867 D25 0.00043 0.00000 -0.00020 -0.00022 -0.00041 0.00002 D26 1.08422 0.00000 0.00017 0.00020 0.00037 1.08459 D27 -3.08616 0.00000 0.00014 0.00014 0.00027 -3.08589 D28 -1.07131 0.00000 0.00016 0.00016 0.00032 -1.07099 D29 -1.04043 0.00001 0.00020 0.00030 0.00050 -1.03993 D30 1.07237 0.00000 0.00017 0.00024 0.00041 1.07279 D31 3.08722 0.00000 0.00020 0.00026 0.00046 3.08768 D32 3.10617 0.00000 0.00015 0.00019 0.00034 3.10650 D33 -1.06422 0.00000 0.00012 0.00013 0.00025 -1.06397 D34 0.95064 0.00000 0.00014 0.00015 0.00029 0.95093 D35 -1.08469 0.00000 0.00005 0.00003 0.00009 -1.08460 D36 3.08572 0.00000 0.00001 0.00009 0.00011 3.08583 D37 1.07080 0.00000 0.00004 0.00011 0.00014 1.07094 D38 -3.10670 0.00000 0.00012 0.00006 0.00018 -3.10652 D39 1.06371 0.00000 0.00008 0.00012 0.00020 1.06391 D40 -0.95121 0.00000 0.00010 0.00014 0.00024 -0.95097 D41 1.03983 0.00000 0.00006 0.00001 0.00007 1.03990 D42 -1.07294 0.00000 0.00002 0.00007 0.00009 -1.07285 D43 -3.08787 0.00000 0.00004 0.00009 0.00013 -3.08774 D44 -1.05264 0.00000 0.00023 0.00010 0.00033 -1.05231 D45 -3.10271 0.00000 0.00023 0.00006 0.00029 -3.10242 D46 1.06858 0.00000 0.00019 0.00010 0.00029 1.06887 D47 1.04905 0.00000 0.00024 0.00007 0.00030 1.04935 D48 -1.00102 0.00000 0.00024 0.00003 0.00026 -1.00076 D49 -3.11291 0.00000 0.00020 0.00007 0.00026 -3.11265 D50 -3.08243 0.00000 0.00024 0.00012 0.00035 -3.08208 D51 1.15069 0.00000 0.00024 0.00008 0.00031 1.15100 D52 -0.96120 0.00000 0.00020 0.00012 0.00031 -0.96089 D53 -0.99945 0.00000 0.00009 0.00002 0.00011 -0.99934 D54 2.14787 0.00000 0.00013 -0.00012 0.00001 2.14788 D55 -3.13508 0.00000 0.00008 0.00003 0.00010 -3.13498 D56 0.01224 0.00000 0.00012 -0.00012 0.00000 0.01224 D57 1.00607 0.00001 0.00011 0.00005 0.00016 1.00623 D58 -2.12979 0.00001 0.00015 -0.00010 0.00005 -2.12974 D59 -1.06909 0.00001 0.00022 0.00013 0.00035 -1.06875 D60 1.05206 0.00000 0.00028 0.00010 0.00038 1.05244 D61 3.10209 0.00001 0.00030 0.00018 0.00048 3.10257 D62 3.11229 0.00001 0.00020 0.00022 0.00043 3.11272 D63 -1.04974 0.00000 0.00026 0.00020 0.00046 -1.04928 D64 1.00029 0.00001 0.00028 0.00028 0.00056 1.00085 D65 0.96066 0.00000 0.00022 0.00012 0.00034 0.96100 D66 3.08181 0.00000 0.00028 0.00010 0.00038 3.08219 D67 -1.15134 0.00000 0.00030 0.00018 0.00048 -1.15087 D68 0.99924 0.00000 0.00014 0.00001 0.00015 0.99939 D69 -2.14778 0.00000 0.00008 -0.00013 -0.00005 -2.14783 D70 3.13492 0.00000 0.00010 0.00000 0.00010 3.13502 D71 -0.01210 0.00000 0.00004 -0.00014 -0.00010 -0.01220 D72 -1.00634 0.00000 0.00008 0.00005 0.00013 -1.00621 D73 2.12983 0.00000 0.00002 -0.00009 -0.00007 2.12975 D74 0.00041 0.00000 -0.00032 -0.00017 -0.00048 -0.00008 D75 -2.11103 0.00000 -0.00039 -0.00012 -0.00051 -2.11154 D76 2.09821 0.00000 -0.00041 -0.00025 -0.00067 2.09754 D77 2.11194 0.00000 -0.00038 -0.00019 -0.00057 2.11137 D78 0.00051 0.00000 -0.00045 -0.00015 -0.00060 -0.00009 D79 -2.07344 -0.00001 -0.00047 -0.00028 -0.00075 -2.07419 D80 -2.09720 0.00000 -0.00039 -0.00012 -0.00051 -2.09771 D81 2.07455 0.00000 -0.00047 -0.00007 -0.00054 2.07401 D82 0.00060 0.00000 -0.00049 -0.00020 -0.00069 -0.00009 D83 0.00027 0.00000 -0.00020 -0.00010 -0.00030 -0.00003 D84 3.13571 0.00000 -0.00025 0.00006 -0.00019 3.13552 D85 -3.13549 0.00000 -0.00013 0.00005 -0.00008 -3.13557 D86 -0.00005 0.00000 -0.00018 0.00021 0.00003 -0.00002 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001483 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-4.197162D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3981 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2198 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5112 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3981 -DE/DX = 0.0 ! ! R5 R(3,4) 1.2198 -DE/DX = 0.0 ! ! R6 R(3,8) 1.5112 -DE/DX = 0.0 ! ! R7 R(6,7) 1.1213 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5487 -DE/DX = 0.0 ! ! R9 R(6,10) 1.5357 -DE/DX = 0.0 ! ! R10 R(8,9) 1.1213 -DE/DX = 0.0 ! ! R11 R(8,12) 1.5357 -DE/DX = 0.0 ! ! R12 R(10,11) 1.1181 -DE/DX = 0.0 ! ! R13 R(10,14) 1.537 -DE/DX = 0.0 ! ! R14 R(10,21) 1.5027 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1181 -DE/DX = 0.0 ! ! R16 R(12,17) 1.5369 -DE/DX = 0.0 ! ! R17 R(12,20) 1.5027 -DE/DX = 0.0 ! ! R18 R(14,15) 1.1193 -DE/DX = 0.0 ! ! R19 R(14,16) 1.1193 -DE/DX = 0.0 ! ! R20 R(14,17) 1.5263 -DE/DX = 0.0 ! ! R21 R(17,18) 1.1193 -DE/DX = 0.0 ! ! R22 R(17,19) 1.1193 -DE/DX = 0.0 ! ! R23 R(20,21) 1.3439 -DE/DX = 0.0 ! ! R24 R(20,23) 1.0937 -DE/DX = 0.0 ! ! R25 R(21,22) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,5) 115.8029 -DE/DX = 0.0 ! ! A2 A(2,1,6) 111.0711 -DE/DX = 0.0 ! ! A3 A(5,1,6) 133.1108 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.6234 -DE/DX = 0.0 ! ! A5 A(2,3,4) 115.8016 -DE/DX = 0.0 ! ! A6 A(2,3,8) 111.0686 -DE/DX = 0.0 ! ! A7 A(4,3,8) 133.1146 -DE/DX = 0.0 ! ! A8 A(1,6,7) 108.7687 -DE/DX = 0.0 ! ! A9 A(1,6,8) 104.1032 -DE/DX = 0.0 ! ! A10 A(1,6,10) 113.3999 -DE/DX = 0.0 ! ! A11 A(7,6,8) 111.308 -DE/DX = 0.0 ! ! A12 A(7,6,10) 109.5754 -DE/DX = 0.0 ! ! A13 A(8,6,10) 109.6071 -DE/DX = 0.0 ! ! A14 A(3,8,6) 104.1042 -DE/DX = 0.0 ! ! A15 A(3,8,9) 108.7542 -DE/DX = 0.0 ! ! A16 A(3,8,12) 113.4038 -DE/DX = 0.0 ! ! A17 A(6,8,9) 111.3049 -DE/DX = 0.0 ! ! A18 A(6,8,12) 109.607 -DE/DX = 0.0 ! ! A19 A(9,8,12) 109.5872 -DE/DX = 0.0 ! ! A20 A(6,10,11) 110.3698 -DE/DX = 0.0 ! ! A21 A(6,10,14) 106.5671 -DE/DX = 0.0 ! ! A22 A(6,10,21) 108.6643 -DE/DX = 0.0 ! ! A23 A(11,10,14) 111.3628 -DE/DX = 0.0 ! ! A24 A(11,10,21) 112.2627 -DE/DX = 0.0 ! ! A25 A(14,10,21) 107.3894 -DE/DX = 0.0 ! ! A26 A(8,12,13) 110.3763 -DE/DX = 0.0 ! ! A27 A(8,12,17) 106.5695 -DE/DX = 0.0 ! ! A28 A(8,12,20) 108.6598 -DE/DX = 0.0 ! ! A29 A(13,12,17) 111.3572 -DE/DX = 0.0 ! ! A30 A(13,12,20) 112.2596 -DE/DX = 0.0 ! ! A31 A(17,12,20) 107.3938 -DE/DX = 0.0 ! ! A32 A(10,14,15) 109.4935 -DE/DX = 0.0 ! ! A33 A(10,14,16) 108.9244 -DE/DX = 0.0 ! ! A34 A(10,14,17) 110.0334 -DE/DX = 0.0 ! ! A35 A(15,14,16) 107.6366 -DE/DX = 0.0 ! ! A36 A(15,14,17) 110.4214 -DE/DX = 0.0 ! ! A37 A(16,14,17) 110.2827 -DE/DX = 0.0 ! ! A38 A(12,17,14) 110.0359 -DE/DX = 0.0 ! ! A39 A(12,17,18) 109.4886 -DE/DX = 0.0 ! ! A40 A(12,17,19) 108.9318 -DE/DX = 0.0 ! ! A41 A(14,17,18) 110.4193 -DE/DX = 0.0 ! ! A42 A(14,17,19) 110.2827 -DE/DX = 0.0 ! ! A43 A(18,17,19) 107.6335 -DE/DX = 0.0 ! ! A44 A(12,20,21) 114.273 -DE/DX = 0.0 ! ! A45 A(12,20,23) 119.6807 -DE/DX = 0.0 ! ! A46 A(21,20,23) 126.0454 -DE/DX = 0.0 ! ! A47 A(10,21,20) 114.2745 -DE/DX = 0.0 ! ! A48 A(10,21,22) 119.6832 -DE/DX = 0.0 ! ! A49 A(20,21,22) 126.0414 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.4878 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -1.7395 -DE/DX = 0.0 ! ! D3 D(2,1,6,7) -117.7364 -DE/DX = 0.0 ! ! D4 D(2,1,6,8) 1.0204 -DE/DX = 0.0 ! ! D5 D(2,1,6,10) 120.0805 -DE/DX = 0.0 ! ! D6 D(5,1,6,7) 60.7499 -DE/DX = 0.0 ! ! D7 D(5,1,6,8) 179.5068 -DE/DX = 0.0 ! ! D8 D(5,1,6,10) -61.4332 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -179.4784 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 1.7534 -DE/DX = 0.0 ! ! D11 D(2,3,8,6) -1.0548 -DE/DX = 0.0 ! ! D12 D(2,3,8,9) 117.6922 -DE/DX = 0.0 ! ! D13 D(2,3,8,12) -120.1174 -DE/DX = 0.0 ! ! D14 D(4,3,8,6) -179.5356 -DE/DX = 0.0 ! ! D15 D(4,3,8,9) -60.7886 -DE/DX = 0.0 ! ! D16 D(4,3,8,12) 61.4018 -DE/DX = 0.0 ! ! D17 D(1,6,8,3) 0.0197 -DE/DX = 0.0 ! ! D18 D(1,6,8,9) -116.9685 -DE/DX = 0.0 ! ! D19 D(1,6,8,12) 121.6388 -DE/DX = 0.0 ! ! D20 D(7,6,8,3) 117.0258 -DE/DX = 0.0 ! ! D21 D(7,6,8,9) 0.0376 -DE/DX = 0.0 ! ! D22 D(7,6,8,12) -121.3551 -DE/DX = 0.0 ! ! D23 D(10,6,8,3) -121.5942 -DE/DX = 0.0 ! ! D24 D(10,6,8,9) 121.4176 -DE/DX = 0.0 ! ! D25 D(10,6,8,12) 0.0249 -DE/DX = 0.0 ! ! D26 D(1,6,10,11) 62.1212 -DE/DX = 0.0 ! ! D27 D(1,6,10,14) -176.824 -DE/DX = 0.0 ! ! D28 D(1,6,10,21) -61.3815 -DE/DX = 0.0 ! ! D29 D(7,6,10,11) -59.6123 -DE/DX = 0.0 ! ! D30 D(7,6,10,14) 61.4425 -DE/DX = 0.0 ! ! D31 D(7,6,10,21) 176.885 -DE/DX = 0.0 ! ! D32 D(8,6,10,11) 177.9702 -DE/DX = 0.0 ! ! D33 D(8,6,10,14) -60.9751 -DE/DX = 0.0 ! ! D34 D(8,6,10,21) 54.4674 -DE/DX = 0.0 ! ! D35 D(3,8,12,13) -62.1481 -DE/DX = 0.0 ! ! D36 D(3,8,12,17) 176.7987 -DE/DX = 0.0 ! ! D37 D(3,8,12,20) 61.3521 -DE/DX = 0.0 ! ! D38 D(6,8,12,13) -178.0006 -DE/DX = 0.0 ! ! D39 D(6,8,12,17) 60.9463 -DE/DX = 0.0 ! ! D40 D(6,8,12,20) -54.5004 -DE/DX = 0.0 ! ! D41 D(9,8,12,13) 59.5781 -DE/DX = 0.0 ! ! D42 D(9,8,12,17) -61.4751 -DE/DX = 0.0 ! ! D43 D(9,8,12,20) -176.9217 -DE/DX = 0.0 ! ! D44 D(6,10,14,15) -60.3121 -DE/DX = 0.0 ! ! D45 D(6,10,14,16) -177.7724 -DE/DX = 0.0 ! ! D46 D(6,10,14,17) 61.2251 -DE/DX = 0.0 ! ! D47 D(11,10,14,15) 60.1061 -DE/DX = 0.0 ! ! D48 D(11,10,14,16) -57.3542 -DE/DX = 0.0 ! ! D49 D(11,10,14,17) -178.3567 -DE/DX = 0.0 ! ! D50 D(21,10,14,15) -176.6102 -DE/DX = 0.0 ! ! D51 D(21,10,14,16) 65.9295 -DE/DX = 0.0 ! ! D52 D(21,10,14,17) -55.073 -DE/DX = 0.0 ! ! D53 D(6,10,21,20) -57.2645 -DE/DX = 0.0 ! ! D54 D(6,10,21,22) 123.0638 -DE/DX = 0.0 ! ! D55 D(11,10,21,20) -179.6269 -DE/DX = 0.0 ! ! D56 D(11,10,21,22) 0.7014 -DE/DX = 0.0 ! ! D57 D(14,10,21,20) 57.6438 -DE/DX = 0.0 ! ! D58 D(14,10,21,22) -122.0279 -DE/DX = 0.0 ! ! D59 D(8,12,17,14) -61.2546 -DE/DX = 0.0 ! ! D60 D(8,12,17,18) 60.2785 -DE/DX = 0.0 ! ! D61 D(8,12,17,19) 177.7366 -DE/DX = 0.0 ! ! D62 D(13,12,17,14) 178.321 -DE/DX = 0.0 ! ! D63 D(13,12,17,18) -60.1459 -DE/DX = 0.0 ! ! D64 D(13,12,17,19) 57.3122 -DE/DX = 0.0 ! ! D65 D(20,12,17,14) 55.0417 -DE/DX = 0.0 ! ! D66 D(20,12,17,18) 176.5748 -DE/DX = 0.0 ! ! D67 D(20,12,17,19) -65.9672 -DE/DX = 0.0 ! ! D68 D(8,12,20,21) 57.2522 -DE/DX = 0.0 ! ! D69 D(8,12,20,23) -123.0588 -DE/DX = 0.0 ! ! D70 D(13,12,20,21) 179.6176 -DE/DX = 0.0 ! ! D71 D(13,12,20,23) -0.6934 -DE/DX = 0.0 ! ! D72 D(17,12,20,21) -57.659 -DE/DX = 0.0 ! ! D73 D(17,12,20,23) 122.03 -DE/DX = 0.0 ! ! D74 D(10,14,17,12) 0.0233 -DE/DX = 0.0 ! ! D75 D(10,14,17,18) -120.953 -DE/DX = 0.0 ! ! D76 D(10,14,17,19) 120.2184 -DE/DX = 0.0 ! ! D77 D(15,14,17,12) 121.0055 -DE/DX = 0.0 ! ! D78 D(15,14,17,18) 0.0292 -DE/DX = 0.0 ! ! D79 D(15,14,17,19) -118.7994 -DE/DX = 0.0 ! ! D80 D(16,14,17,12) -120.161 -DE/DX = 0.0 ! ! D81 D(16,14,17,18) 118.8627 -DE/DX = 0.0 ! ! D82 D(16,14,17,19) 0.0342 -DE/DX = 0.0 ! ! D83 D(12,20,21,10) 0.0154 -DE/DX = 0.0 ! ! D84 D(12,20,21,22) 179.6627 -DE/DX = 0.0 ! ! D85 D(23,20,21,10) -179.6504 -DE/DX = 0.0 ! ! D86 D(23,20,21,22) -0.0031 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810526 2.403560 -0.073327 2 8 0 -0.109495 3.426794 0.571741 3 6 0 1.088654 2.922847 1.086635 4 8 0 1.788084 3.723660 1.684480 5 8 0 -1.884096 2.719559 -0.558597 6 6 0 -0.032754 1.108318 -0.041505 7 1 0 0.203212 0.803223 -1.094394 8 6 0 1.254511 1.460328 0.744328 9 1 0 2.167745 1.341095 0.104693 10 6 0 -0.775575 -0.031833 0.670387 11 1 0 -1.726640 -0.271635 0.133546 12 6 0 1.368706 0.554055 1.978828 13 1 0 2.275482 0.821744 2.575771 14 6 0 0.179156 -1.236226 0.683083 15 1 0 0.429931 -1.525153 -0.368762 16 1 0 -0.340088 -2.106056 1.159070 17 6 0 1.448137 -0.889380 1.457051 18 1 0 2.348222 -1.000315 0.801090 19 1 0 1.574390 -1.583266 2.326179 20 6 0 0.103624 0.672742 2.781076 21 6 0 -1.013572 0.367666 2.099286 22 1 0 -2.033207 0.383762 2.494504 23 1 0 0.153934 0.981040 3.829172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398058 0.000000 3 C 2.285182 1.398084 0.000000 4 O 3.403722 2.219712 1.219805 0.000000 5 O 1.219793 2.219697 3.403727 4.418656 0.000000 6 C 1.511156 2.399435 2.413041 3.624153 2.508177 7 H 2.152050 3.123606 3.167602 4.331618 2.883796 8 C 2.413011 2.399435 1.511173 2.508238 3.624104 9 H 3.167116 3.123155 2.151880 2.883832 4.330997 10 C 2.546659 3.523563 3.518344 4.658805 3.210823 11 H 2.835265 4.060240 4.363367 5.542658 3.074264 12 C 3.518673 3.523862 2.546687 3.210750 4.659255 13 H 4.363865 4.060855 2.835617 3.074586 5.543290 14 C 3.847033 4.673272 4.276438 5.309606 4.631093 15 H 4.130472 5.069251 4.726183 5.797450 4.838217 16 H 4.698590 5.568712 5.228423 6.228223 5.349851 17 C 4.276338 4.673259 3.847013 4.631137 5.309525 18 H 4.725321 5.068754 4.130284 4.838396 5.796442 19 H 5.228789 5.569041 4.698666 5.349851 6.228753 20 C 3.461072 3.537143 2.984021 3.653495 4.392483 21 C 2.984349 3.536808 3.460312 4.391359 3.654252 22 H 3.488308 4.081388 4.263222 5.139389 3.847026 23 H 4.264182 4.081907 3.487954 3.846052 5.140869 6 7 8 9 10 6 C 0.000000 7 H 1.121311 0.000000 8 C 1.548707 2.217638 0.000000 9 H 2.217601 2.363580 1.121315 0.000000 10 C 1.535747 2.183986 2.520567 3.296676 0.000000 11 H 2.191841 2.527347 3.501429 4.215206 1.118136 12 C 2.520524 3.296234 1.535696 2.184097 2.579384 13 H 3.501459 4.214827 2.191884 2.527362 3.697031 14 C 2.463092 2.705431 2.903711 3.306298 1.536956 15 H 2.693761 2.449342 3.291200 3.385194 2.182448 16 H 3.445001 3.719836 3.928593 4.391331 2.175054 17 C 2.903361 3.305240 2.463045 2.705868 2.509805 18 H 3.290190 3.383294 2.693361 2.449437 3.273095 19 H 3.928545 4.390419 3.445002 3.720075 3.266638 20 C 2.859246 3.878944 2.468435 3.445332 2.392577 21 C 2.468513 3.445267 2.859024 3.879013 1.502663 22 H 3.310308 4.249436 3.877009 4.927036 2.254276 23 H 3.877266 4.927023 3.310173 4.249331 3.444971 11 12 13 14 15 11 H 0.000000 12 C 3.697025 0.000000 13 H 4.814242 1.118142 0.000000 14 C 2.205557 2.509799 3.494580 0.000000 15 H 2.544488 3.273467 4.193360 1.119261 0.000000 16 H 2.517801 3.266216 4.173759 1.119277 1.806834 17 C 3.494636 1.536901 2.205443 1.526316 2.185073 18 H 4.192981 2.182335 2.544540 2.185046 2.307347 19 H 4.174303 2.175109 2.517519 2.183318 2.928459 20 C 3.354270 1.502704 2.186623 2.837505 3.854698 21 C 2.186620 2.392592 3.354266 2.449633 3.428954 22 H 2.469342 3.444986 4.331655 3.286359 4.231938 23 H 4.331675 2.254275 2.469282 3.848997 4.896921 16 17 18 19 20 16 H 0.000000 17 C 2.183310 0.000000 18 H 2.928792 1.119260 0.000000 19 H 2.302320 1.119286 1.806805 0.000000 20 C 3.247999 2.449690 3.428948 2.731237 0.000000 21 C 2.730730 2.837718 3.854652 3.248871 1.343888 22 H 3.293816 3.849280 4.896962 4.112455 2.175243 23 H 4.111406 3.286395 4.232015 3.294290 1.093657 21 22 23 21 C 0.000000 22 H 1.093669 0.000000 23 H 2.175271 2.630906 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 -1.453979 -1.142534 -0.182685 2 8 0 -2.205253 0.000141 0.107917 3 6 0 -1.453679 1.142648 -0.182691 4 8 0 -2.001643 2.209451 0.039999 5 8 0 -2.002247 -2.209205 0.039826 6 6 0 -0.103010 -0.774496 -0.751036 7 1 0 -0.026664 -1.182180 -1.792815 8 6 0 -0.102933 0.774211 -0.751358 9 1 0 -0.027229 1.181399 -1.793382 10 6 0 1.073686 -1.289727 0.090655 11 1 0 1.064317 -2.407136 0.129872 12 6 0 1.074140 1.289656 0.089579 13 1 0 1.065322 2.407105 0.127954 14 6 0 2.353939 -0.763678 -0.577521 15 1 0 2.416723 -1.154848 -1.624320 16 1 0 3.241673 -1.151378 -0.016808 17 6 0 2.354007 0.762638 -0.578444 18 1 0 2.416295 1.152498 -1.625761 19 1 0 3.242117 1.150941 -0.018727 20 6 0 0.994485 0.672473 1.457373 21 6 0 0.994058 -0.671414 1.457894 22 1 0 0.947757 -1.314539 2.341274 23 1 0 0.948546 1.316367 2.340195 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073821 0.8807849 0.6588151 ********************************************************************** 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 -- -1.59076 -1.48408 -1.45151 -1.37191 -1.21484 Alpha occ. eigenvalues -- -1.21126 -1.18016 -0.97681 -0.89922 -0.86080 Alpha occ. eigenvalues -- -0.84862 -0.79905 -0.69271 -0.68468 -0.66532 Alpha occ. eigenvalues -- -0.64923 -0.62799 -0.60255 -0.58586 -0.56478 Alpha occ. eigenvalues -- -0.55563 -0.54857 -0.53323 -0.51257 -0.51240 Alpha occ. eigenvalues -- -0.51030 -0.48049 -0.46136 -0.45791 -0.44362 Alpha occ. eigenvalues -- -0.42681 -0.42467 -0.42097 -0.38709 Alpha virt. eigenvalues -- 0.01077 0.01957 0.03642 0.05673 0.07828 Alpha virt. eigenvalues -- 0.09017 0.09331 0.09996 0.11505 0.11968 Alpha virt. eigenvalues -- 0.12369 0.12456 0.12555 0.12975 0.13514 Alpha virt. eigenvalues -- 0.13808 0.14447 0.14622 0.15557 0.15688 Alpha virt. eigenvalues -- 0.16056 0.16385 0.16519 0.18179 0.18995 Alpha virt. eigenvalues -- 0.19508 0.22194 0.22604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.692926 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.245484 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.692933 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.254959 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.254968 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137606 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 0.859790 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.137573 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859804 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.067342 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.876655 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.067334 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 0.876661 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.155986 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.913106 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.902587 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.155987 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913123 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 0.902582 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.167212 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.167224 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.849079 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.849075 Mulliken charges: 1 1 C 0.307074 2 O -0.245484 3 C 0.307067 4 O -0.254959 5 O -0.254968 6 C -0.137606 7 H 0.140210 8 C -0.137573 9 H 0.140196 10 C -0.067342 11 H 0.123345 12 C -0.067334 13 H 0.123339 14 C -0.155986 15 H 0.086894 16 H 0.097413 17 C -0.155987 18 H 0.086877 19 H 0.097418 20 C -0.167212 21 C -0.167224 22 H 0.150921 23 H 0.150925 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.307074 2 O -0.245484 3 C 0.307067 4 O -0.254959 5 O -0.254968 6 C 0.002604 8 C 0.002622 10 C 0.056002 12 C 0.056005 14 C 0.028322 17 C 0.028307 20 C -0.016288 21 C -0.016304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2980 Y= -0.0005 Z= -1.7632 Tot= 5.5837 N-N= 4.730944409746D+02 E-N=-8.478737110158D+02 KE=-4.736004232574D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RAM1|ZDO|C10H10O3|LH2213|26-Jan-20 16|0||# opt am1 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.8105260089,2.4035596728,-0.0733273872|O,-0.10949476 69,3.4267938864,0.5717409845|C,1.0886538482,2.9228466626,1.0866353267| O,1.7880836723,3.7236602708,1.6844802332|O,-1.8840960978,2.7195594944, -0.5585972683|C,-0.032753604,1.1083183799,-0.0415048154|H,0.2032118823 ,0.8032226947,-1.0943940458|C,1.2545105938,1.4603276678,0.7443284626|H ,2.1677453898,1.3410948297,0.1046934991|C,-0.7755750335,-0.0318330536, 0.670387142|H,-1.7266396254,-0.2716352736,0.1335462953|C,1.3687056645, 0.554054822,1.9788284469|H,2.2754824959,0.8217438653,2.5757713711|C,0. 1791559983,-1.2362258641,0.68308339|H,0.4299309055,-1.52515341,-0.3687 62065|H,-0.3400884659,-2.1060555586,1.159070372|C,1.4481373741,-0.8893 79894,1.4570507227|H,2.348221939,-1.0003154519,0.801090279|H,1.5743895 905,-1.5832661159,2.3261792667|C,0.103624284,0.6727420888,2.7810755862 |C,-1.0135717284,0.3676661074,2.099286324|H,-2.033207167,0.3837619984, 2.4945039084|H,0.1539344095,0.9810400905,3.8291721111||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.1601708|RMSD=3.483e-009|RMSF=2.030e-005|Dipo le=0.628487,-2.1031814,-0.0873046|PG=C01 [X(C10H10O3)]||@ QUANTUM MECHANICS IS BOHRING -- M.S. GORDON Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 26 12:30:24 2016.