Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2920. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Jan-2016 ****************************************** %chk=H:\Transition structures experiment\TDAC(iii)-exo-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 1.04049 1.54127 0.18425 O 0.55308 1.19651 -1.11557 C -0.87588 1.13279 -1.11524 O -1.6936 0.81562 -2.24468 O 2.41668 1.69175 0.54251 C -0.14509 1.72238 1.12611 H -0.11668 2.71954 1.5131 C -1.47914 1.28832 0.33571 H -2.1036 2.15701 0.31772 C -2.00466 -0.12445 0.65117 H -2.8206 -0.4632 0.04752 C 0.12315 0.43743 1.93144 H 1.03617 0.6608 2.44271 C -0.9973 -1.27319 0.8441 H -0.6286 -1.5882 -0.10969 H -1.48203 -2.09508 1.32829 C 0.14577 -1.02737 1.45666 H 0.97165 -1.17429 0.7924 H 0.24864 -1.67485 2.30229 C -1.06551 0.64888 2.88747 C -2.53532 0.32893 2.02393 H -3.54751 0.42228 2.35809 H -0.99621 0.94404 3.91362 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) 1.579 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.6102 estimate D2E/DX2 ! ! R9 R(6,12) 1.54 estimate D2E/DX2 ! ! R10 R(8,9) 1.07 estimate D2E/DX2 ! ! R11 R(8,10) 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) 112.1784 estimate D2E/DX2 ! ! A7 A(4,3,8) 121.9463 estimate D2E/DX2 ! ! A8 A(1,6,7) 108.2654 estimate D2E/DX2 ! ! A9 A(1,6,8) 107.9944 estimate D2E/DX2 ! ! A10 A(1,6,12) 95.0761 estimate D2E/DX2 ! ! A11 A(7,6,8) 116.7915 estimate D2E/DX2 ! ! A12 A(7,6,12) 125.7193 estimate D2E/DX2 ! ! A13 A(8,6,12) 100.1415 estimate D2E/DX2 ! ! A14 A(3,8,6) 99.2691 estimate D2E/DX2 ! ! A15 A(3,8,9) 106.707 estimate D2E/DX2 ! ! A16 A(3,8,10) 103.1938 estimate D2E/DX2 ! ! A17 A(6,8,9) 105.8374 estimate D2E/DX2 ! ! A18 A(6,8,10) 115.4335 estimate D2E/DX2 ! ! A19 A(9,8,10) 123.3039 estimate D2E/DX2 ! ! A20 A(8,10,11) 115.7908 estimate D2E/DX2 ! ! A21 A(8,10,14) 119.1272 estimate D2E/DX2 ! ! A22 A(8,10,21) 91.7254 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(6,12,13) 102.963 estimate D2E/DX2 ! ! A27 A(6,12,17) 129.418 estimate D2E/DX2 ! ! A28 A(6,12,20) 94.3379 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) 6.4737 estimate D2E/DX2 ! ! D5 D(2,1,6,12) 108.8726 estimate D2E/DX2 ! ! D6 D(5,1,6,7) 59.153 estimate D2E/DX2 ! ! D7 D(5,1,6,8) -173.5263 estimate D2E/DX2 ! ! D8 D(5,1,6,12) -71.1274 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) -6.7818 estimate D2E/DX2 ! ! D11 D(2,3,8,6) 9.8817 estimate D2E/DX2 ! ! D12 D(2,3,8,9) 119.6181 estimate D2E/DX2 ! ! D13 D(2,3,8,10) -109.144 estimate D2E/DX2 ! ! D14 D(4,3,8,6) -176.6221 estimate D2E/DX2 ! ! D15 D(4,3,8,9) -66.8858 estimate D2E/DX2 ! ! D16 D(4,3,8,10) 64.3521 estimate D2E/DX2 ! ! D17 D(1,6,8,3) -9.4219 estimate D2E/DX2 ! ! D18 D(1,6,8,9) -119.8524 estimate D2E/DX2 ! ! D19 D(1,6,8,10) 100.0714 estimate D2E/DX2 ! ! D20 D(7,6,8,3) 112.7987 estimate D2E/DX2 ! ! D21 D(7,6,8,9) 2.3682 estimate D2E/DX2 ! ! D22 D(7,6,8,10) -137.708 estimate D2E/DX2 ! ! D23 D(12,6,8,3) -108.1999 estimate D2E/DX2 ! ! D24 D(12,6,8,9) 141.3696 estimate D2E/DX2 ! ! D25 D(12,6,8,10) 1.2934 estimate D2E/DX2 ! ! D26 D(1,6,12,13) 68.0182 estimate D2E/DX2 ! ! D27 D(1,6,12,17) -61.1769 estimate D2E/DX2 ! ! D28 D(1,6,12,20) 179.1488 estimate D2E/DX2 ! ! D29 D(7,6,12,13) -48.8173 estimate D2E/DX2 ! ! D30 D(7,6,12,17) -178.0125 estimate D2E/DX2 ! ! D31 D(7,6,12,20) 62.3132 estimate D2E/DX2 ! ! D32 D(8,6,12,13) 177.3448 estimate D2E/DX2 ! ! D33 D(8,6,12,17) 48.1496 estimate D2E/DX2 ! ! D34 D(8,6,12,20) -71.5247 estimate D2E/DX2 ! ! D35 D(3,8,10,11) -65.9285 estimate D2E/DX2 ! ! D36 D(3,8,10,14) 67.9445 estimate D2E/DX2 ! ! D37 D(3,8,10,21) -178.5681 estimate D2E/DX2 ! ! D38 D(6,8,10,11) -173.0668 estimate D2E/DX2 ! ! D39 D(6,8,10,14) -39.1938 estimate D2E/DX2 ! ! D40 D(6,8,10,21) 74.2936 estimate D2E/DX2 ! ! D41 D(9,8,10,11) 54.5564 estimate D2E/DX2 ! ! D42 D(9,8,10,14) -171.5706 estimate D2E/DX2 ! ! D43 D(9,8,10,21) -58.0832 estimate D2E/DX2 ! ! D44 D(8,10,14,15) -76.493 estimate D2E/DX2 ! ! D45 D(8,10,14,16) 163.507 estimate D2E/DX2 ! ! D46 D(8,10,14,17) 37.2627 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(8,10,21,20) -68.2384 estimate D2E/DX2 ! ! D54 D(8,10,21,22) 111.7616 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(6,12,17,14) -53.8744 estimate D2E/DX2 ! ! D60 D(6,12,17,18) 66.7685 estimate D2E/DX2 ! ! D61 D(6,12,17,19) -173.2315 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(6,12,20,21) 72.8739 estimate D2E/DX2 ! ! D69 D(6,12,20,23) -107.1261 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 1.040491 1.541273 0.184249 2 8 0 0.553075 1.196514 -1.115570 3 6 0 -0.875875 1.132792 -1.115240 4 8 0 -1.693601 0.815624 -2.244678 5 8 0 2.416685 1.691747 0.542507 6 6 0 -0.145091 1.722378 1.126107 7 1 0 -0.116683 2.719538 1.513104 8 6 0 -1.479143 1.288316 0.335710 9 1 0 -2.103598 2.157011 0.317721 10 6 0 -2.004664 -0.124451 0.651173 11 1 0 -2.820600 -0.463200 0.047519 12 6 0 0.123146 0.437435 1.931445 13 1 0 1.036174 0.660797 2.442706 14 6 0 -0.997305 -1.273192 0.844102 15 1 0 -0.628601 -1.588201 -0.109694 16 1 0 -1.482025 -2.095083 1.328292 17 6 0 0.145771 -1.027374 1.456657 18 1 0 0.971654 -1.174289 0.792404 19 1 0 0.248635 -1.674853 2.302287 20 6 0 -1.065509 0.648882 2.887472 21 6 0 -2.535321 0.328927 2.023926 22 1 0 -3.547506 0.422279 2.358093 23 1 0 -0.996205 0.944041 3.913620 --------------------------------------------------------------------- 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 2.536825 2.498910 1.579042 2.632078 3.922116 9 H 3.206594 3.167774 2.147023 2.921183 4.549721 10 C 3.502231 3.377626 2.444389 3.060466 4.781078 11 H 4.352543 3.935621 2.771489 2.856517 5.684888 12 C 2.261123 3.169439 3.280831 4.569858 2.960197 13 H 2.424023 3.630662 4.066656 5.426529 2.565038 14 C 3.536839 3.513323 3.105241 3.793223 4.531792 15 H 3.558915 3.187913 2.911369 3.386850 4.522963 16 H 4.571106 4.576976 4.093586 4.613361 5.491582 17 C 3.002915 3.424607 3.510660 4.525463 3.658735 18 H 2.783679 3.071853 3.517825 4.504132 3.219429 19 H 3.931487 4.474280 4.563649 5.536213 4.373930 20 C 3.541047 4.352478 4.036315 5.173130 4.325749 21 C 4.200075 4.488578 3.640649 4.377939 5.345488 22 H 5.198795 5.429599 4.439198 4.977669 6.362348 23 H 4.291040 5.268469 5.033839 6.198990 4.855026 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.610227 2.300206 0.000000 9 H 2.162902 2.386045 1.070000 0.000000 10 C 2.663523 3.520749 1.540000 2.307823 0.000000 11 H 3.619179 4.425938 2.224943 2.729947 1.070000 12 C 1.540000 2.332492 2.416133 3.243368 2.546053 13 H 2.062953 2.536070 3.340663 4.075830 3.615647 14 C 3.127177 4.143060 2.655551 3.642424 1.540000 15 H 3.566641 4.631647 3.032516 4.047829 2.148263 16 H 4.049850 5.007883 3.525992 4.414512 2.148263 17 C 2.784781 3.756517 3.042908 4.061668 2.467477 18 H 3.122364 4.106796 3.504197 4.558515 3.159205 19 H 3.616573 4.479614 3.953861 4.914742 3.194884 20 C 2.258754 2.660221 2.662979 3.155266 2.545799 21 C 2.908777 3.438862 2.210433 2.537599 1.540000 22 H 3.845059 4.214493 3.019633 3.042578 2.364921 23 H 3.016692 3.112623 3.626733 3.953239 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 -1.566996 -0.926531 -0.208489 2 8 0 -2.026859 0.343292 0.262718 3 6 0 -1.153272 1.387714 -0.175447 4 8 0 -1.311916 2.779273 0.113162 5 8 0 -2.199284 -2.184394 0.042292 6 6 0 -0.293258 -0.721718 -1.021598 7 1 0 -0.462998 -1.094093 -2.010246 8 6 0 0.136159 0.824799 -0.892295 9 1 0 0.128801 1.214209 -1.888892 10 6 0 1.257881 1.117187 0.121534 11 1 0 1.468659 2.151406 0.297212 12 6 0 0.641229 -1.351295 0.028148 13 1 0 0.357894 -2.383000 0.013736 14 6 0 1.276289 0.355052 1.459597 15 1 0 0.534565 0.764179 2.113326 16 1 0 2.241580 0.450608 1.911239 17 6 0 0.916856 -0.914870 1.479066 18 1 0 0.032681 -1.050160 2.066289 19 1 0 1.709204 -1.508054 1.885535 20 6 0 1.913779 -1.156579 -0.817016 21 6 0 2.325408 0.528350 -0.819347 22 1 0 3.115565 1.028562 -1.339290 23 1 0 2.454075 -1.931685 -1.319201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1004989 0.9619434 0.6782192 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2157858958 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) = 0.246105806642 A.U. after 17 cycles NFock= 16 Conv=0.52D-08 -V/T= 1.0053 ********************************************************************** 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 -- -1.58244 -1.45221 -1.30835 -1.29163 -1.25367 Alpha occ. eigenvalues -- -1.21003 -1.09886 -0.98784 -0.88574 -0.87136 Alpha occ. eigenvalues -- -0.83282 -0.80422 -0.69827 -0.68194 -0.66220 Alpha occ. eigenvalues -- -0.64595 -0.62487 -0.60377 -0.57812 -0.55824 Alpha occ. eigenvalues -- -0.55304 -0.54637 -0.52845 -0.51035 -0.50346 Alpha occ. eigenvalues -- -0.47483 -0.46212 -0.45238 -0.43881 -0.42895 Alpha occ. eigenvalues -- -0.42662 -0.42218 -0.40907 -0.32254 Alpha virt. eigenvalues -- -0.03589 -0.02229 -0.00208 0.00907 0.04965 Alpha virt. eigenvalues -- 0.06137 0.07003 0.07836 0.08708 0.09292 Alpha virt. eigenvalues -- 0.10274 0.11507 0.12020 0.12856 0.13037 Alpha virt. eigenvalues -- 0.13569 0.14360 0.14763 0.15244 0.15912 Alpha virt. eigenvalues -- 0.16238 0.16465 0.16792 0.16976 0.17496 Alpha virt. eigenvalues -- 0.18001 0.18160 0.18347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.716924 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.173727 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.747970 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.320690 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.320076 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.115323 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 0.826098 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.067540 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848483 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.050687 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862199 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.105318 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 0.883639 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.154786 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.910515 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.895671 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.116805 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.903198 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 0.893970 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.202676 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.216407 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.827122 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.840175 Mulliken charges: 1 1 C 0.283076 2 O -0.173727 3 C 0.252030 4 O -0.320690 5 O -0.320076 6 C -0.115323 7 H 0.173902 8 C -0.067540 9 H 0.151517 10 C -0.050687 11 H 0.137801 12 C -0.105318 13 H 0.116361 14 C -0.154786 15 H 0.089485 16 H 0.104329 17 C -0.116805 18 H 0.096802 19 H 0.106030 20 C -0.202676 21 C -0.216407 22 H 0.172878 23 H 0.159825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.283076 2 O -0.173727 3 C 0.252030 4 O -0.320690 5 O -0.320076 6 C 0.058579 8 C 0.083977 10 C 0.087114 12 C 0.011043 14 C 0.039028 17 C 0.086027 20 C -0.042851 21 C -0.043529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.7995 Y= -0.8332 Z= -1.8413 Tot= 5.2076 N-N= 4.702157858958D+02 E-N=-8.430929115392D+02 KE=-4.662302069185D+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 0.171144201 0.041661039 0.011525621 2 8 -0.013635798 0.004402565 0.012207962 3 6 -0.112062099 -0.045445292 -0.134748182 4 8 0.163649602 0.057824613 0.191037671 5 8 -0.241900314 -0.031307145 -0.080698694 6 6 0.008934268 -0.082713802 -0.076017238 7 1 -0.006143474 0.016242065 0.023324575 8 6 0.098887282 -0.004146907 -0.085932878 9 1 -0.032223834 0.012295101 0.003722650 10 6 -0.016415505 0.044033784 0.087327281 11 1 -0.020541389 -0.004811659 -0.027334167 12 6 -0.052202569 0.030718402 0.102405916 13 1 0.036461219 -0.000684622 0.024209258 14 6 -0.184647765 -0.013182784 -0.111662035 15 1 -0.011657140 -0.020245122 -0.058393730 16 1 -0.034931057 -0.031890433 0.012118444 17 6 0.147853259 0.106170986 0.097378510 18 1 0.045382610 -0.002568705 -0.018113659 19 1 0.017490967 -0.018743939 0.040859549 20 6 -0.144292713 -0.060944863 -0.101775375 21 6 0.183604553 0.000521764 0.080839827 22 1 0.002235644 0.001395472 0.005255916 23 1 -0.004989947 0.001419485 0.002462780 ------------------------------------------------------------------- Cartesian Forces: Max 0.241900314 RMS 0.079086193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.257290701 RMS 0.040878957 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 0.00372 0.00530 0.00640 Eigenvalues --- 0.00858 0.01330 0.01584 0.01802 0.02466 Eigenvalues --- 0.02934 0.03051 0.03324 0.03975 0.04238 Eigenvalues --- 0.04711 0.05400 0.05521 0.06029 0.06316 Eigenvalues --- 0.06759 0.06820 0.07983 0.08153 0.08311 Eigenvalues --- 0.08556 0.08969 0.10135 0.10569 0.12449 Eigenvalues --- 0.13819 0.14441 0.16000 0.16000 0.16285 Eigenvalues --- 0.18240 0.19880 0.23514 0.24067 0.24812 Eigenvalues --- 0.25000 0.25241 0.26246 0.26704 0.27608 Eigenvalues --- 0.28016 0.28517 0.29244 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37782 0.39929 Eigenvalues --- 0.40989 0.40989 0.55509 RFO step: Lambda=-3.72353282D-01 EMin= 2.33411778D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.03345082 RMS(Int)= 0.00037575 Iteration 2 RMS(Cart)= 0.00046652 RMS(Int)= 0.00017458 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00017458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70301 -0.04548 0.00000 -0.02814 -0.02816 2.67485 R2 2.70231 -0.25631 0.00000 -0.14395 -0.14395 2.55836 R3 2.88176 -0.00737 0.00000 -0.00303 -0.00299 2.87877 R4 2.70301 -0.05010 0.00000 -0.03142 -0.03148 2.67153 R5 2.70231 -0.25729 0.00000 -0.14450 -0.14450 2.55781 R6 2.98396 -0.03182 0.00000 -0.02212 -0.02214 2.96181 R7 2.02201 0.02341 0.00000 0.01381 0.01381 2.03582 R8 3.04289 -0.04194 0.00000 -0.03268 -0.03254 3.01035 R9 2.91018 0.02844 0.00000 0.01833 0.01835 2.92852 R10 2.02201 0.02873 0.00000 0.01695 0.01695 2.03895 R11 2.91018 0.00770 0.00000 0.00209 0.00213 2.91231 R12 2.02201 0.03261 0.00000 0.01924 0.01924 2.04124 R13 2.91018 -0.03512 0.00000 -0.01697 -0.01686 2.89332 R14 2.91018 -0.00721 0.00000 -0.00618 -0.00591 2.90427 R15 2.02201 0.04254 0.00000 0.02510 0.02510 2.04710 R16 2.91018 -0.02197 0.00000 -0.00986 -0.01018 2.90000 R17 2.91018 -0.00756 0.00000 -0.00791 -0.00808 2.90210 R18 2.02201 0.05400 0.00000 0.03186 0.03186 2.05386 R19 2.02201 0.04580 0.00000 0.02702 0.02702 2.04903 R20 2.49435 0.22289 0.00000 0.10818 0.10793 2.60227 R21 2.02201 0.04663 0.00000 0.02751 0.02751 2.04951 R22 2.02201 0.04532 0.00000 0.02673 0.02673 2.04874 R23 3.27770 -0.14024 0.00000 -0.12465 -0.12450 3.15320 R24 2.02201 0.00243 0.00000 0.00143 0.00143 2.02344 R25 2.02201 -0.00035 0.00000 -0.00021 -0.00021 2.02180 A1 2.19071 -0.03164 0.00000 -0.02388 -0.02391 2.16680 A2 1.90176 0.01546 0.00000 0.01400 0.01407 1.91584 A3 2.19071 0.01618 0.00000 0.00987 0.00984 2.20055 A4 1.92938 -0.01270 0.00000 -0.01288 -0.01291 1.91647 A5 2.19071 -0.03405 0.00000 -0.02440 -0.02441 2.16631 A6 1.95788 0.01501 0.00000 0.01091 0.01087 1.96875 A7 2.12836 0.01986 0.00000 0.01422 0.01424 2.14260 A8 1.88959 0.00693 0.00000 0.00410 0.00421 1.89380 A9 1.88486 -0.01662 0.00000 -0.01374 -0.01398 1.87088 A10 1.65939 0.03672 0.00000 0.03367 0.03394 1.69333 A11 2.03840 -0.01213 0.00000 -0.00902 -0.00913 2.02927 A12 2.19422 -0.03007 0.00000 -0.02443 -0.02452 2.16970 A13 1.74780 0.02230 0.00000 0.01574 0.01562 1.76342 A14 1.73257 0.00071 0.00000 0.00374 0.00389 1.73646 A15 1.86239 0.00437 0.00000 0.00265 0.00265 1.86504 A16 1.80107 0.01775 0.00000 0.01509 0.01512 1.81619 A17 1.84721 -0.00161 0.00000 0.00164 0.00155 1.84876 A18 2.01469 0.00438 0.00000 -0.00183 -0.00217 2.01253 A19 2.15206 -0.01979 0.00000 -0.01572 -0.01562 2.13644 A20 2.02093 -0.01108 0.00000 -0.01133 -0.01124 2.00969 A21 2.07916 0.02283 0.00000 0.01090 0.01092 2.09008 A22 1.60091 0.00888 0.00000 0.01638 0.01629 1.61720 A23 1.91063 -0.01523 0.00000 -0.00643 -0.00660 1.90404 A24 1.91063 0.02342 0.00000 0.01565 0.01565 1.92628 A25 1.91063 -0.02466 0.00000 -0.02164 -0.02142 1.88921 A26 1.79704 0.01644 0.00000 0.01287 0.01273 1.80977 A27 2.25877 -0.01521 0.00000 -0.02060 -0.02038 2.23839 A28 1.64651 0.01411 0.00000 0.02025 0.01988 1.66639 A29 1.91063 -0.01088 0.00000 -0.00344 -0.00347 1.90717 A30 1.91063 0.01673 0.00000 0.01159 0.01157 1.92220 A31 1.91063 -0.01265 0.00000 -0.01349 -0.01353 1.89710 A32 1.91063 -0.00746 0.00000 -0.00864 -0.00840 1.90224 A33 1.91063 0.00633 0.00000 0.00004 0.00011 1.91074 A34 2.07796 -0.04754 0.00000 -0.02969 -0.02954 2.04842 A35 1.91063 -0.00950 0.00000 -0.00682 -0.00716 1.90347 A36 1.74172 0.04214 0.00000 0.03521 0.03512 1.77684 A37 1.90218 0.01909 0.00000 0.01266 0.01235 1.91453 A38 1.88335 -0.01224 0.00000 -0.00292 -0.00329 1.88006 A39 1.91063 0.00033 0.00000 -0.00269 -0.00251 1.90813 A40 1.91063 -0.00647 0.00000 -0.00844 -0.00841 1.90222 A41 1.93345 0.01424 0.00000 0.01207 0.01218 1.94563 A42 1.91487 0.00964 0.00000 0.00614 0.00620 1.92106 A43 1.91063 -0.00574 0.00000 -0.00435 -0.00450 1.90614 A44 1.89618 0.02254 0.00000 0.01723 0.01692 1.91310 A45 2.19350 -0.00609 0.00000 -0.00435 -0.00421 2.18930 A46 2.19350 -0.01644 0.00000 -0.01289 -0.01275 2.18075 A47 1.77839 0.04377 0.00000 0.03268 0.03290 1.81129 A48 2.25240 -0.01596 0.00000 -0.01145 -0.01159 2.24081 A49 2.25240 -0.02780 0.00000 -0.02122 -0.02136 2.23103 D1 -3.14159 0.01043 0.00000 0.00676 0.00669 -3.13490 D2 0.00000 0.00928 0.00000 0.00700 0.00698 0.00698 D3 -2.10918 0.00796 0.00000 0.00539 0.00550 -2.10368 D4 0.11299 -0.01355 0.00000 -0.01222 -0.01219 0.10080 D5 1.90019 0.02040 0.00000 0.01415 0.01378 1.91397 D6 1.03241 0.00682 0.00000 0.00563 0.00579 1.03821 D7 -3.02860 -0.01469 0.00000 -0.01198 -0.01190 -3.04050 D8 -1.24141 0.01926 0.00000 0.01439 0.01408 -1.22733 D9 3.14159 -0.01181 0.00000 -0.00767 -0.00750 3.13409 D10 -0.11836 -0.00219 0.00000 0.00055 0.00056 -0.11780 D11 0.17247 -0.00403 0.00000 -0.00577 -0.00581 0.16666 D12 2.08773 -0.00427 0.00000 -0.00183 -0.00190 2.08583 D13 -1.90492 -0.01462 0.00000 -0.00992 -0.00981 -1.91474 D14 -3.08264 0.00102 0.00000 -0.00089 -0.00088 -3.08351 D15 -1.16738 0.00077 0.00000 0.00304 0.00304 -1.16434 D16 1.12316 -0.00957 0.00000 -0.00504 -0.00488 1.11828 D17 -0.16444 0.01320 0.00000 0.01268 0.01255 -0.15190 D18 -2.09182 0.00869 0.00000 0.00801 0.00783 -2.08399 D19 1.74657 0.03567 0.00000 0.03164 0.03153 1.77811 D20 1.96871 0.00053 0.00000 0.00075 0.00084 1.96955 D21 0.04133 -0.00398 0.00000 -0.00392 -0.00388 0.03745 D22 -2.40346 0.02299 0.00000 0.01972 0.01983 -2.38363 D23 -1.88844 -0.03043 0.00000 -0.02600 -0.02613 -1.91458 D24 2.46736 -0.03494 0.00000 -0.03067 -0.03085 2.43651 D25 0.02257 -0.00797 0.00000 -0.00704 -0.00715 0.01543 D26 1.18714 0.01829 0.00000 0.01475 0.01439 1.20153 D27 -1.06774 0.03007 0.00000 0.02418 0.02378 -1.04396 D28 3.12674 0.04238 0.00000 0.03459 0.03460 -3.12185 D29 -0.85202 -0.00814 0.00000 -0.00797 -0.00796 -0.85998 D30 -3.10690 0.00363 0.00000 0.00146 0.00144 -3.10547 D31 1.08757 0.01595 0.00000 0.01187 0.01226 1.09983 D32 3.09525 0.01281 0.00000 0.01053 0.01069 3.10594 D33 0.84037 0.02459 0.00000 0.01996 0.02009 0.86046 D34 -1.24834 0.03690 0.00000 0.03037 0.03090 -1.21744 D35 -1.15067 -0.00387 0.00000 -0.00111 -0.00111 -1.15178 D36 1.18586 -0.01537 0.00000 -0.01269 -0.01284 1.17301 D37 -3.11660 -0.03262 0.00000 -0.02500 -0.02482 -3.14142 D38 -3.02058 -0.01654 0.00000 -0.01339 -0.01349 -3.03408 D39 -0.68406 -0.02804 0.00000 -0.02496 -0.02522 -0.70928 D40 1.29667 -0.04529 0.00000 -0.03728 -0.03720 1.25947 D41 0.95219 0.00504 0.00000 0.00574 0.00564 0.95783 D42 -2.99447 -0.00646 0.00000 -0.00583 -0.00609 -3.00056 D43 -1.01374 -0.02371 0.00000 -0.01815 -0.01807 -1.03181 D44 -1.33506 -0.00017 0.00000 0.00250 0.00242 -1.33263 D45 2.85374 0.01216 0.00000 0.01612 0.01618 2.86991 D46 0.65036 0.01920 0.00000 0.02318 0.02318 0.67354 D47 1.04720 -0.01063 0.00000 -0.01111 -0.01123 1.03597 D48 -1.04720 0.00170 0.00000 0.00251 0.00252 -1.04468 D49 3.03261 0.00874 0.00000 0.00958 0.00952 3.04213 D50 3.14159 -0.00639 0.00000 -0.00913 -0.00903 3.13256 D51 1.04720 0.00594 0.00000 0.00449 0.00472 1.05192 D52 -1.15618 0.01299 0.00000 0.01155 0.01173 -1.14445 D53 -1.19098 0.01166 0.00000 0.00741 0.00804 -1.18294 D54 1.95061 -0.00422 0.00000 -0.00280 -0.00246 1.94815 D55 3.02946 0.01472 0.00000 0.00936 0.00955 3.03901 D56 -0.11213 -0.00116 0.00000 -0.00085 -0.00095 -0.11308 D57 0.93507 0.03414 0.00000 0.02090 0.02132 0.95639 D58 -2.20653 0.01826 0.00000 0.01070 0.01082 -2.19571 D59 -0.94029 -0.00515 0.00000 -0.00847 -0.00840 -0.94869 D60 1.16533 0.00492 0.00000 0.00281 0.00289 1.16822 D61 -3.02346 -0.00588 0.00000 -0.00933 -0.00917 -3.03263 D62 3.13037 -0.00251 0.00000 -0.00378 -0.00389 3.12648 D63 -1.04720 0.00756 0.00000 0.00750 0.00740 -1.03979 D64 1.04720 -0.00323 0.00000 -0.00464 -0.00466 1.04254 D65 1.03598 -0.00858 0.00000 -0.00761 -0.00770 1.02828 D66 3.14159 0.00148 0.00000 0.00368 0.00359 -3.13800 D67 -1.04720 -0.00931 0.00000 -0.00847 -0.00847 -1.05567 D68 1.27189 -0.03309 0.00000 -0.02573 -0.02608 1.24581 D69 -1.86970 -0.01913 0.00000 -0.01747 -0.01757 -1.88727 D70 3.11134 -0.00700 0.00000 -0.00201 -0.00215 3.10919 D71 -0.03025 0.00695 0.00000 0.00625 0.00636 -0.02390 D72 -1.07745 -0.01783 0.00000 -0.00738 -0.00769 -1.08514 D73 2.06414 -0.00388 0.00000 0.00087 0.00082 2.06496 D74 0.06809 0.00166 0.00000 0.00045 0.00070 0.06880 D75 -2.02318 0.00048 0.00000 -0.00157 -0.00137 -2.02454 D76 2.14858 -0.00788 0.00000 -0.00796 -0.00786 2.14071 D77 2.14283 -0.00085 0.00000 0.00039 0.00028 2.14311 D78 0.05156 -0.00204 0.00000 -0.00162 -0.00179 0.04977 D79 -2.05987 -0.01039 0.00000 -0.00802 -0.00829 -2.06816 D80 -2.13929 0.01450 0.00000 0.01333 0.01358 -2.12571 D81 2.05263 0.01332 0.00000 0.01131 0.01151 2.06414 D82 -0.05880 0.00496 0.00000 0.00492 0.00501 -0.05379 D83 0.05749 -0.00278 0.00000 -0.00292 -0.00285 0.05464 D84 -3.08410 0.01310 0.00000 0.00729 0.00757 -3.07653 D85 -3.08410 -0.01673 0.00000 -0.01118 -0.01131 -3.09541 D86 0.05749 -0.00085 0.00000 -0.00097 -0.00089 0.05661 Item Value Threshold Converged? Maximum Force 0.257291 0.000450 NO RMS Force 0.040879 0.000300 NO Maximum Displacement 0.157357 0.001800 NO RMS Displacement 0.033389 0.001200 NO Predicted change in Energy=-1.472668D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029983 1.547071 0.151244 2 8 0 0.550260 1.207199 -1.136354 3 6 0 -0.861757 1.140140 -1.119159 4 8 0 -1.621077 0.845457 -2.200202 5 8 0 2.339824 1.696425 0.459237 6 6 0 -0.141788 1.712772 1.110504 7 1 0 -0.123284 2.715917 1.502871 8 6 0 -1.459362 1.288272 0.322171 9 1 0 -2.091865 2.162327 0.310362 10 6 0 -1.999137 -0.117524 0.649979 11 1 0 -2.829357 -0.443973 0.040919 12 6 0 0.122391 0.439798 1.953915 13 1 0 1.038568 0.669270 2.484440 14 6 0 -1.022897 -1.282853 0.832083 15 1 0 -0.672641 -1.606707 -0.144491 16 1 0 -1.531684 -2.108258 1.317416 17 6 0 0.161652 -1.020388 1.483435 18 1 0 1.014750 -1.163939 0.829310 19 1 0 0.262076 -1.666965 2.347859 20 6 0 -1.086767 0.625522 2.882302 21 6 0 -2.493118 0.317807 2.038666 22 1 0 -3.500675 0.413407 2.385587 23 1 0 -1.040190 0.916131 3.911817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.415470 0.000000 3 C 2.314778 1.413713 0.000000 4 O 3.612434 2.444859 1.353536 0.000000 5 O 1.353827 2.446996 3.612604 4.846184 0.000000 6 C 1.523379 2.404767 2.411983 3.728445 2.565699 7 H 2.126763 3.113743 3.146976 4.410754 2.862767 8 C 2.508592 2.484441 1.567325 2.566048 3.823505 9 H 3.185874 3.160076 2.145125 2.873799 4.458597 10 C 3.492161 3.383091 2.450552 3.032128 4.706737 11 H 4.344069 3.941339 2.779685 2.853979 5.610412 12 C 2.302043 3.212746 3.301941 4.523376 2.954688 13 H 2.492873 3.692961 4.101083 5.389864 2.617205 14 C 3.561787 3.542587 3.115158 3.752636 4.508104 15 H 3.596207 3.224492 2.920773 3.337453 4.511110 16 H 4.613407 4.620361 4.115555 4.594134 5.495512 17 C 3.020030 3.460701 3.533942 4.497631 3.629667 18 H 2.794563 3.114784 3.553391 4.490345 3.174028 19 H 3.967975 4.525882 4.600332 5.526608 4.381360 20 C 3.576110 4.378104 4.040687 5.115242 4.331235 21 C 4.181590 4.487083 3.648209 4.359687 5.268065 22 H 5.177292 5.426256 4.446940 4.974839 6.282387 23 H 4.338849 5.300780 5.039120 6.139967 4.894247 6 7 8 9 10 6 C 0.000000 7 H 1.077308 0.000000 8 C 1.593007 2.284147 0.000000 9 H 2.155256 2.367245 1.078968 0.000000 10 C 2.647983 3.503517 1.541128 2.306872 0.000000 11 H 3.608128 4.409653 2.226356 2.722002 1.080180 12 C 1.549708 2.333347 2.425786 3.251354 2.551811 13 H 2.090416 2.549930 3.361284 4.093342 3.634824 14 C 3.134907 4.153241 2.657290 3.644742 1.531077 15 H 3.588281 4.658398 3.036051 4.052987 2.146728 16 H 4.071228 5.028980 3.540079 4.423331 2.151048 17 C 2.775125 3.747204 3.050595 4.072359 2.485724 18 H 3.113216 4.099034 3.520192 4.580874 3.195412 19 H 3.621709 4.480196 3.974945 4.935171 3.224384 20 C 2.283499 2.683445 2.670643 3.160201 2.523450 21 C 2.887242 3.413813 2.226389 2.559354 1.536873 22 H 3.820512 4.181806 3.031507 3.057781 2.355597 23 H 3.047805 3.143718 3.633146 3.953416 3.553534 11 12 13 14 15 11 H 0.000000 12 C 3.626765 0.000000 13 H 4.708604 1.083280 0.000000 14 C 2.143119 2.353236 3.284921 0.000000 15 H 2.457184 3.037033 3.875511 1.086857 0.000000 16 H 2.466423 3.103818 3.960152 1.084300 1.768242 17 C 3.370347 1.534613 2.150799 1.377063 1.920926 18 H 3.989620 2.152444 2.469955 2.041115 1.997903 19 H 4.046559 2.147826 2.465682 2.023926 2.662543 20 C 3.500557 1.535727 2.162697 2.801672 3.783625 21 C 2.164338 2.619723 3.577017 2.485860 3.432792 22 H 2.585196 3.648786 4.547523 3.380837 4.298830 23 H 4.476031 2.326341 2.533689 3.784255 4.790974 16 17 18 19 20 16 H 0.000000 17 C 2.019507 0.000000 18 H 2.759404 1.084556 0.000000 19 H 2.115213 1.084147 1.767921 0.000000 20 C 3.181253 2.494873 3.439959 2.713024 0.000000 21 C 2.707461 3.024376 3.995403 3.409694 1.668603 22 H 3.372939 4.035131 5.029819 4.299729 2.473595 23 H 4.014899 3.330400 4.248684 3.288502 1.070759 21 22 23 21 C 0.000000 22 H 1.069890 0.000000 23 H 2.444931 2.938723 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 -1.522934 -0.995575 -0.197265 2 8 0 -2.054398 0.229139 0.273028 3 6 0 -1.246237 1.302406 -0.166925 4 8 0 -1.494724 2.603562 0.111114 5 8 0 -2.073997 -2.207471 0.048673 6 6 0 -0.259047 -0.732112 -1.005882 7 1 0 -0.406210 -1.111005 -2.003567 8 6 0 0.063112 0.823111 -0.882739 9 1 0 0.030536 1.212748 -1.888370 10 6 0 1.186098 1.186882 0.108044 11 1 0 1.332323 2.245137 0.267743 12 6 0 0.745582 -1.324872 0.014389 13 1 0 0.536401 -2.387537 -0.007548 14 6 0 1.278093 0.460081 1.452475 15 1 0 0.514684 0.852092 2.119402 16 1 0 2.254439 0.633427 1.891114 17 6 0 0.996924 -0.887924 1.463851 18 1 0 0.118546 -1.105296 2.061735 19 1 0 1.842250 -1.440963 1.857484 20 6 0 1.998941 -1.015537 -0.817392 21 6 0 2.280044 0.629216 -0.816223 22 1 0 3.039420 1.165492 -1.345771 23 1 0 2.599105 -1.740007 -1.328735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1444192 0.9548163 0.6878260 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 472.0774777782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition structures experiment\TDAC(iii)-exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999552 0.000100 -0.003060 -0.029783 Ang= 3.43 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) = 0.982384262655E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 1.0021 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 0.145393870 0.038076982 0.015663834 2 8 -0.006401357 0.003536126 0.004326826 3 6 -0.102136625 -0.039256786 -0.113797061 4 8 0.133370864 0.046525090 0.153074863 5 8 -0.196701097 -0.027275634 -0.064435537 6 6 0.009214201 -0.080366556 -0.060912857 7 1 -0.005171104 0.011739310 0.020781233 8 6 0.086452297 -0.002067267 -0.075923989 9 1 -0.028717657 0.007437425 0.003603520 10 6 -0.019427571 0.041257614 0.079675904 11 1 -0.016110342 -0.001675366 -0.021677981 12 6 -0.045546627 0.033757411 0.090057879 13 1 0.026203033 -0.000514728 0.018105605 14 6 -0.103972203 -0.008511296 -0.078424116 15 1 -0.009196106 -0.014304944 -0.038861453 16 1 -0.024108221 -0.020891065 0.008359390 17 6 0.083884325 0.076830629 0.056186286 18 1 0.029726358 -0.002573309 -0.012611890 19 1 0.011811393 -0.012662859 0.027920404 20 6 -0.146759021 -0.056830028 -0.103850483 21 6 0.181474638 0.005535424 0.085201016 22 1 0.000215951 0.000744336 0.004454924 23 1 -0.003499000 0.001489491 0.003083681 ------------------------------------------------------------------- Cartesian Forces: Max 0.196701097 RMS 0.065414152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.207978141 RMS 0.032179626 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= -1.48D-01 DEPred=-1.47D-01 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 5.0454D-01 9.7353D-01 Trust test= 1.00D+00 RLast= 3.25D-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)= 0.05959725 RMS(Int)= 0.01086055 Iteration 2 RMS(Cart)= 0.01100079 RMS(Int)= 0.00104645 Iteration 3 RMS(Cart)= 0.00003686 RMS(Int)= 0.00104613 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00104613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67485 -0.03014 -0.05632 0.00000 -0.05641 2.61844 R2 2.55836 -0.20798 -0.28789 0.00000 -0.28789 2.27047 R3 2.87877 -0.00276 -0.00597 0.00000 -0.00575 2.87302 R4 2.67153 -0.03384 -0.06296 0.00000 -0.06325 2.60828 R5 2.55781 -0.20721 -0.28899 0.00000 -0.28899 2.26882 R6 2.96181 -0.02212 -0.04429 0.00000 -0.04439 2.91742 R7 2.03582 0.01841 0.02762 0.00000 0.02762 2.06344 R8 3.01035 -0.03690 -0.06508 0.00000 -0.06424 2.94611 R9 2.92852 0.01447 0.03669 0.00000 0.03681 2.96534 R10 2.03895 0.02282 0.03389 0.00000 0.03389 2.07285 R11 2.91231 0.00115 0.00426 0.00000 0.00454 2.91685 R12 2.04124 0.02511 0.03848 0.00000 0.03848 2.07972 R13 2.89332 -0.02379 -0.03372 0.00000 -0.03313 2.86018 R14 2.90427 -0.00289 -0.01182 0.00000 -0.01008 2.89419 R15 2.04710 0.03092 0.05019 0.00000 0.05019 2.09729 R16 2.90000 -0.01829 -0.02036 0.00000 -0.02225 2.87775 R17 2.90210 -0.00599 -0.01615 0.00000 -0.01707 2.88504 R18 2.05386 0.03622 0.06371 0.00000 0.06371 2.11757 R19 2.04903 0.03096 0.05404 0.00000 0.05404 2.10307 R20 2.60227 0.13115 0.21585 0.00000 0.21414 2.81641 R21 2.04951 0.03133 0.05502 0.00000 0.05502 2.10453 R22 2.04874 0.03091 0.05347 0.00000 0.05347 2.10221 R23 3.15320 -0.14685 -0.24899 0.00000 -0.24789 2.90532 R24 2.02344 0.00322 0.00287 0.00000 0.00287 2.02631 R25 2.02180 0.00131 -0.00041 0.00000 -0.00041 2.02138 A1 2.16680 -0.02888 -0.04783 0.00000 -0.04801 2.11879 A2 1.91584 0.01114 0.02815 0.00000 0.02850 1.94434 A3 2.20055 0.01774 0.01968 0.00000 0.01950 2.22005 A4 1.91647 -0.00941 -0.02582 0.00000 -0.02598 1.89049 A5 2.16631 -0.03032 -0.04881 0.00000 -0.04885 2.11746 A6 1.96875 0.00801 0.02174 0.00000 0.02154 1.99029 A7 2.14260 0.02296 0.02848 0.00000 0.02856 2.17116 A8 1.89380 0.00459 0.00842 0.00000 0.00899 1.90278 A9 1.87088 -0.01302 -0.02796 0.00000 -0.02933 1.84154 A10 1.69333 0.03257 0.06788 0.00000 0.06928 1.76261 A11 2.02927 -0.00927 -0.01826 0.00000 -0.01889 2.01038 A12 2.16970 -0.02553 -0.04904 0.00000 -0.04946 2.12024 A13 1.76342 0.01665 0.03124 0.00000 0.03042 1.79383 A14 1.73646 0.00497 0.00778 0.00000 0.00862 1.74508 A15 1.86504 0.00238 0.00530 0.00000 0.00526 1.87030 A16 1.81619 0.01536 0.03024 0.00000 0.03050 1.84669 A17 1.84876 0.00112 0.00310 0.00000 0.00256 1.85132 A18 2.01253 -0.00291 -0.00434 0.00000 -0.00631 2.00622 A19 2.13644 -0.01542 -0.03124 0.00000 -0.03077 2.10567 A20 2.00969 -0.01130 -0.02247 0.00000 -0.02183 1.98786 A21 2.09008 0.01632 0.02183 0.00000 0.02190 2.11197 A22 1.61720 0.01110 0.03259 0.00000 0.03181 1.64901 A23 1.90404 -0.00955 -0.01319 0.00000 -0.01417 1.88987 A24 1.92628 0.01911 0.03130 0.00000 0.03126 1.95754 A25 1.88921 -0.02205 -0.04284 0.00000 -0.04132 1.84790 A26 1.80977 0.01162 0.02546 0.00000 0.02459 1.83436 A27 2.23839 -0.01501 -0.04076 0.00000 -0.03919 2.19920 A28 1.66639 0.01473 0.03976 0.00000 0.03720 1.70359 A29 1.90717 -0.00621 -0.00693 0.00000 -0.00718 1.89999 A30 1.92220 0.01385 0.02314 0.00000 0.02310 1.94530 A31 1.89710 -0.01243 -0.02706 0.00000 -0.02719 1.86992 A32 1.90224 -0.00402 -0.01679 0.00000 -0.01531 1.88692 A33 1.91074 0.00569 0.00022 0.00000 0.00068 1.91142 A34 2.04842 -0.03459 -0.05908 0.00000 -0.05810 1.99032 A35 1.90347 -0.00763 -0.01433 0.00000 -0.01631 1.88716 A36 1.77684 0.03230 0.07023 0.00000 0.06959 1.84642 A37 1.91453 0.01018 0.02470 0.00000 0.02275 1.93729 A38 1.88006 -0.00655 -0.00658 0.00000 -0.00889 1.87117 A39 1.90813 0.00136 -0.00501 0.00000 -0.00384 1.90429 A40 1.90222 -0.00550 -0.01682 0.00000 -0.01653 1.88570 A41 1.94563 0.01000 0.02435 0.00000 0.02507 1.97070 A42 1.92106 0.00406 0.01239 0.00000 0.01265 1.93372 A43 1.90614 -0.00370 -0.00899 0.00000 -0.00988 1.89626 A44 1.91310 0.01895 0.03385 0.00000 0.03203 1.94513 A45 2.18930 -0.00579 -0.00841 0.00000 -0.00762 2.18168 A46 2.18075 -0.01323 -0.02550 0.00000 -0.02471 2.15604 A47 1.81129 0.03706 0.06579 0.00000 0.06700 1.87829 A48 2.24081 -0.01420 -0.02317 0.00000 -0.02390 2.21691 A49 2.23103 -0.02298 -0.04273 0.00000 -0.04356 2.18747 D1 -3.13490 0.00721 0.01339 0.00000 0.01304 -3.12186 D2 0.00698 0.00657 0.01396 0.00000 0.01387 0.02085 D3 -2.10368 0.00570 0.01100 0.00000 0.01170 -2.09197 D4 0.10080 -0.01116 -0.02438 0.00000 -0.02415 0.07665 D5 1.91397 0.01532 0.02757 0.00000 0.02535 1.93932 D6 1.03821 0.00505 0.01159 0.00000 0.01261 1.05082 D7 -3.04050 -0.01181 -0.02379 0.00000 -0.02324 -3.06374 D8 -1.22733 0.01467 0.02815 0.00000 0.02626 -1.20107 D9 3.13409 -0.00778 -0.01500 0.00000 -0.01407 3.12002 D10 -0.11780 0.00054 0.00113 0.00000 0.00121 -0.11659 D11 0.16666 -0.00531 -0.01162 0.00000 -0.01187 0.15478 D12 2.08583 -0.00150 -0.00380 0.00000 -0.00419 2.08164 D13 -1.91474 -0.00916 -0.01963 0.00000 -0.01907 -1.93381 D14 -3.08351 -0.00097 -0.00175 0.00000 -0.00168 -3.08519 D15 -1.16434 0.00284 0.00607 0.00000 0.00601 -1.15833 D16 1.11828 -0.00481 -0.00976 0.00000 -0.00887 1.10941 D17 -0.15190 0.01128 0.02509 0.00000 0.02424 -0.12765 D18 -2.08399 0.00656 0.01566 0.00000 0.01459 -2.06940 D19 1.77811 0.03091 0.06307 0.00000 0.06238 1.84049 D20 1.96955 0.00106 0.00168 0.00000 0.00218 1.97173 D21 0.03745 -0.00366 -0.00776 0.00000 -0.00748 0.02998 D22 -2.38363 0.02069 0.03965 0.00000 0.04032 -2.34332 D23 -1.91458 -0.02635 -0.05227 0.00000 -0.05294 -1.96751 D24 2.43651 -0.03107 -0.06170 0.00000 -0.06259 2.37392 D25 0.01543 -0.00671 -0.01429 0.00000 -0.01480 0.00063 D26 1.20153 0.01293 0.02877 0.00000 0.02663 1.22815 D27 -1.04396 0.02290 0.04757 0.00000 0.04525 -0.99871 D28 -3.12185 0.03428 0.06920 0.00000 0.06919 -3.05265 D29 -0.85998 -0.00756 -0.01592 0.00000 -0.01579 -0.87577 D30 -3.10547 0.00241 0.00288 0.00000 0.00283 -3.10263 D31 1.09983 0.01379 0.02451 0.00000 0.02678 1.12660 D32 3.10594 0.01082 0.02138 0.00000 0.02235 3.12829 D33 0.86046 0.02079 0.04017 0.00000 0.04097 0.90143 D34 -1.21744 0.03218 0.06181 0.00000 0.06491 -1.15252 D35 -1.15178 -0.00138 -0.00222 0.00000 -0.00224 -1.15402 D36 1.17301 -0.01171 -0.02569 0.00000 -0.02662 1.14639 D37 -3.14142 -0.02607 -0.04964 0.00000 -0.04851 3.09326 D38 -3.03408 -0.01492 -0.02699 0.00000 -0.02754 -3.06162 D39 -0.70928 -0.02525 -0.05045 0.00000 -0.05192 -0.76121 D40 1.25947 -0.03961 -0.07440 0.00000 -0.07381 1.18566 D41 0.95783 0.00516 0.01128 0.00000 0.01069 0.96852 D42 -3.00056 -0.00517 -0.01218 0.00000 -0.01369 -3.01426 D43 -1.03181 -0.01953 -0.03613 0.00000 -0.03558 -1.06740 D44 -1.33263 0.00327 0.00485 0.00000 0.00438 -1.32825 D45 2.86991 0.01157 0.03235 0.00000 0.03260 2.90251 D46 0.67354 0.02040 0.04636 0.00000 0.04635 0.71988 D47 1.03597 -0.00814 -0.02246 0.00000 -0.02321 1.01276 D48 -1.04468 0.00016 0.00504 0.00000 0.00501 -1.03967 D49 3.04213 0.00899 0.01905 0.00000 0.01876 3.06089 D50 3.13256 -0.00366 -0.01806 0.00000 -0.01738 3.11518 D51 1.05192 0.00464 0.00945 0.00000 0.01083 1.06275 D52 -1.14445 0.01346 0.02345 0.00000 0.02458 -1.11987 D53 -1.18294 0.00816 0.01609 0.00000 0.01985 -1.16309 D54 1.94815 -0.00340 -0.00491 0.00000 -0.00290 1.94526 D55 3.03901 0.01080 0.01910 0.00000 0.02027 3.05928 D56 -0.11308 -0.00076 -0.00190 0.00000 -0.00248 -0.11556 D57 0.95639 0.02470 0.04264 0.00000 0.04512 1.00151 D58 -2.19571 0.01313 0.02164 0.00000 0.02237 -2.17334 D59 -0.94869 -0.00776 -0.01680 0.00000 -0.01643 -0.96511 D60 1.16822 0.00120 0.00579 0.00000 0.00629 1.17451 D61 -3.03263 -0.00577 -0.01835 0.00000 -0.01739 -3.05002 D62 3.12648 -0.00374 -0.00778 0.00000 -0.00850 3.11799 D63 -1.03979 0.00522 0.01481 0.00000 0.01422 -1.02557 D64 1.04254 -0.00174 -0.00932 0.00000 -0.00945 1.03308 D65 1.02828 -0.00939 -0.01540 0.00000 -0.01613 1.01215 D66 -3.13800 -0.00044 0.00719 0.00000 0.00658 -3.13141 D67 -1.05567 -0.00740 -0.01694 0.00000 -0.01709 -1.07276 D68 1.24581 -0.02548 -0.05216 0.00000 -0.05417 1.19164 D69 -1.88727 -0.01600 -0.03514 0.00000 -0.03563 -1.92291 D70 3.10919 -0.00388 -0.00430 0.00000 -0.00523 3.10395 D71 -0.02390 0.00561 0.01271 0.00000 0.01331 -0.01059 D72 -1.08514 -0.01081 -0.01537 0.00000 -0.01727 -1.10241 D73 2.06496 -0.00133 0.00164 0.00000 0.00127 2.06623 D74 0.06880 0.00178 0.00140 0.00000 0.00291 0.07170 D75 -2.02454 -0.00167 -0.00274 0.00000 -0.00157 -2.02612 D76 2.14071 -0.00644 -0.01573 0.00000 -0.01520 2.12551 D77 2.14311 0.00147 0.00055 0.00000 -0.00006 2.14304 D78 0.04977 -0.00197 -0.00359 0.00000 -0.00454 0.04522 D79 -2.06816 -0.00674 -0.01658 0.00000 -0.01817 -2.08633 D80 -2.12571 0.01290 0.02716 0.00000 0.02859 -2.09712 D81 2.06414 0.00946 0.02302 0.00000 0.02411 2.08825 D82 -0.05379 0.00469 0.01003 0.00000 0.01048 -0.04331 D83 0.05464 -0.00283 -0.00571 0.00000 -0.00528 0.04936 D84 -3.07653 0.00857 0.01513 0.00000 0.01684 -3.05970 D85 -3.09541 -0.01222 -0.02262 0.00000 -0.02341 -3.11881 D86 0.05661 -0.00081 -0.00178 0.00000 -0.00128 0.05532 Item Value Threshold Converged? Maximum Force 0.207978 0.000450 NO RMS Force 0.032180 0.000300 NO Maximum Displacement 0.299161 0.001800 NO RMS Displacement 0.066365 0.001200 NO Predicted change in Energy=-1.945164D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.008732 1.557189 0.084797 2 8 0 0.543543 1.228225 -1.178263 3 6 0 -0.833814 1.154718 -1.127701 4 8 0 -1.481842 0.904610 -2.106968 5 8 0 2.181514 1.702384 0.301725 6 6 0 -0.133543 1.692077 1.078999 7 1 0 -0.135750 2.706492 1.483051 8 6 0 -1.418803 1.287475 0.294827 9 1 0 -2.067012 2.172357 0.296918 10 6 0 -1.985848 -0.104047 0.647833 11 1 0 -2.844709 -0.405495 0.029225 12 6 0 0.119999 0.444926 1.996977 13 1 0 1.041235 0.687521 2.566375 14 6 0 -1.072700 -1.300467 0.807703 15 1 0 -0.763332 -1.641568 -0.213875 16 1 0 -1.629950 -2.130874 1.296006 17 6 0 0.192895 -1.005024 1.537233 18 1 0 1.099680 -1.141969 0.905374 19 1 0 0.287838 -1.648310 2.439838 20 6 0 -1.126522 0.578498 2.868265 21 6 0 -2.406584 0.294308 2.065544 22 1 0 -3.404696 0.394011 2.437063 23 1 0 -1.126427 0.859871 3.902965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.385618 0.000000 3 C 2.242122 1.380243 0.000000 4 O 3.381220 2.251533 1.200607 0.000000 5 O 1.201481 2.257906 3.381627 4.456278 0.000000 6 C 1.520337 2.401840 2.376691 3.548013 2.442079 7 H 2.141460 3.119183 3.116299 4.236386 2.788096 8 C 2.451486 2.454446 1.543834 2.432936 3.624152 9 H 3.143825 3.143652 2.141474 2.779977 4.274445 10 C 3.470479 3.392255 2.462558 2.976632 4.555205 11 H 4.324838 3.950610 2.795790 2.852560 5.457136 12 C 2.383990 3.297740 3.343228 4.429397 2.950410 13 H 2.629755 3.816067 4.168966 5.315372 2.731084 14 C 3.608484 3.598692 3.135409 3.677644 4.456797 15 H 3.668987 3.297526 2.942662 3.253164 4.485529 16 H 4.693771 4.704214 4.159725 4.562492 5.496337 17 C 3.056158 3.533309 3.580572 4.442032 3.579266 18 H 2.822601 3.204473 3.625819 4.463961 3.102434 19 H 4.042417 4.629308 4.673586 5.506597 4.402804 20 C 3.642093 4.425567 4.047895 4.998553 4.335130 21 C 4.145191 4.483049 3.662066 4.317114 5.113157 22 H 5.134636 5.418033 4.460455 4.960473 6.121867 23 H 4.429850 5.361284 5.047788 6.020599 4.961979 6 7 8 9 10 6 C 0.000000 7 H 1.091925 0.000000 8 C 1.559013 2.252046 0.000000 9 H 2.140239 2.328515 1.096904 0.000000 10 C 2.615913 3.466927 1.543530 2.304723 0.000000 11 H 3.585004 4.374532 2.229327 2.705881 1.100540 12 C 1.569189 2.333282 2.444404 3.264542 2.560499 13 H 2.145117 2.575874 3.401715 4.125091 3.670234 14 C 3.148165 4.170095 2.660878 3.648296 1.513545 15 H 3.630612 4.709463 3.044291 4.062821 2.145007 16 H 4.111118 5.066333 3.568200 4.439257 2.157504 17 C 2.755158 3.726432 3.065403 4.091615 2.519864 18 H 3.095610 4.082971 3.552143 4.624167 3.265592 19 H 3.631478 4.478747 4.016532 4.973422 3.281110 20 C 2.329708 2.725583 2.685267 3.168080 2.476818 21 C 2.844951 3.363720 2.257771 2.602002 1.531539 22 H 3.772235 4.116274 3.054705 3.087415 2.337207 23 H 3.106956 3.201162 3.645133 3.951063 3.501947 11 12 13 14 15 11 H 0.000000 12 C 3.658519 0.000000 13 H 4.767849 1.109839 0.000000 14 C 2.132374 2.425552 3.393192 0.000000 15 H 2.432921 3.165691 4.051038 1.120571 0.000000 16 H 2.461160 3.191932 4.085636 1.112899 1.808366 17 C 3.443917 1.522838 2.154884 1.490380 2.094263 18 H 4.107096 2.160928 2.471715 2.180344 2.230052 19 H 4.143489 2.146144 2.457586 2.153120 2.854330 20 C 3.461294 1.526696 2.191392 2.789144 3.815781 21 C 2.197333 2.531997 3.506124 2.429962 3.412278 22 H 2.598168 3.552428 4.457485 3.311235 4.260030 23 H 4.422613 2.314854 2.552437 3.774996 4.830880 16 17 18 19 20 16 H 0.000000 17 C 2.156036 0.000000 18 H 2.929404 1.113669 0.000000 19 H 2.284542 1.112442 1.808327 0.000000 20 C 3.172717 2.453579 3.430586 2.672572 0.000000 21 C 2.660237 2.953754 3.962672 3.342719 1.537427 22 H 3.290408 3.963540 4.999471 4.219703 2.325951 23 H 3.999291 3.288636 4.236563 3.229839 1.072276 21 22 23 21 C 0.000000 22 H 1.069671 0.000000 23 H 2.309714 2.748892 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 -1.489578 -1.043837 -0.172547 2 8 0 -2.087253 0.116263 0.293169 3 6 0 -1.347657 1.193684 -0.150940 4 8 0 -1.673420 2.321184 0.102199 5 8 0 -1.956085 -2.125939 0.061942 6 6 0 -0.232862 -0.738209 -0.971721 7 1 0 -0.355237 -1.120242 -1.987287 8 6 0 -0.034132 0.804228 -0.862558 9 1 0 -0.094013 1.191404 -1.887110 10 6 0 1.103298 1.248923 0.081363 11 1 0 1.177137 2.339715 0.207491 12 6 0 0.875269 -1.299656 -0.012984 13 1 0 0.758599 -2.402696 -0.050844 14 6 0 1.290566 0.600579 1.436132 15 1 0 0.505724 1.003875 2.126824 16 1 0 2.287639 0.877021 1.845973 17 6 0 1.106164 -0.878344 1.432082 18 1 0 0.241345 -1.209148 2.050885 19 1 0 2.022637 -1.391600 1.798377 20 6 0 2.089434 -0.838609 -0.815505 21 6 0 2.220225 0.693221 -0.807051 22 1 0 2.946626 1.255107 -1.355522 23 1 0 2.759241 -1.487370 -1.344885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2402773 0.9416455 0.7066036 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 476.4135078571 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition structures experiment\TDAC(iii)-exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999508 0.001132 -0.005871 -0.030776 Ang= 3.59 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) = -0.648480058621E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9986 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 -0.037025213 0.014795018 0.006616447 2 8 0.011608149 0.001174344 -0.014236575 3 6 -0.015374214 0.000023959 0.040948435 4 8 -0.010773494 -0.006895382 -0.050379949 5 8 0.044640574 0.001640660 -0.007328791 6 6 0.005460299 -0.072532787 -0.028510188 7 1 -0.002909287 0.003401435 0.016005125 8 6 0.058350961 0.001389096 -0.049112964 9 1 -0.022074732 -0.001558160 0.003183801 10 6 -0.026464648 0.037369438 0.063468787 11 1 -0.007737217 0.003726251 -0.010866816 12 6 -0.029483395 0.039878691 0.066488009 13 1 0.007776640 -0.000675573 0.006925953 14 6 0.004497558 -0.007903616 -0.033982915 15 1 -0.004616140 -0.004534349 -0.005982737 16 1 -0.004770505 -0.002157768 0.001874350 17 6 0.005080230 0.029129435 -0.001392552 18 1 0.002818351 -0.002624959 -0.003400912 19 1 0.002813400 -0.002638425 0.004715347 20 6 -0.127210962 -0.042873234 -0.092317750 21 6 0.150668129 0.010801868 0.078921737 22 1 -0.005605479 -0.000832411 0.002617017 23 1 0.000330995 0.001896468 0.005747141 ------------------------------------------------------------------- Cartesian Forces: Max 0.150668129 RMS 0.036632173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.129647368 RMS 0.015010356 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 0.00237 0.00366 0.00489 0.00617 Eigenvalues --- 0.00850 0.01275 0.01407 0.01929 0.02606 Eigenvalues --- 0.03013 0.03302 0.03514 0.03941 0.04554 Eigenvalues --- 0.04836 0.05502 0.05742 0.06144 0.06239 Eigenvalues --- 0.06428 0.06600 0.07793 0.08033 0.08193 Eigenvalues --- 0.08488 0.08959 0.09452 0.10241 0.11852 Eigenvalues --- 0.12983 0.14596 0.15532 0.15990 0.16001 Eigenvalues --- 0.18105 0.19748 0.23836 0.24211 0.24695 Eigenvalues --- 0.24966 0.25327 0.26267 0.26635 0.27663 Eigenvalues --- 0.27936 0.28502 0.29216 0.36536 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37980 0.39813 Eigenvalues --- 0.40987 0.51165 0.82522 RFO step: Lambda=-1.23642860D-01 EMin= 2.34271286D-03 Quartic linear search produced a step of 0.14206. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.892 Iteration 1 RMS(Cart)= 0.05308270 RMS(Int)= 0.01785202 Iteration 2 RMS(Cart)= 0.02048643 RMS(Int)= 0.00131709 Iteration 3 RMS(Cart)= 0.00046532 RMS(Int)= 0.00127208 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00127208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61844 0.01367 -0.00801 0.02785 0.01991 2.63835 R2 2.27047 0.04245 -0.04090 0.08077 0.03988 2.31035 R3 2.87302 0.01264 -0.00082 0.02893 0.02841 2.90143 R4 2.60828 0.01352 -0.00899 0.02566 0.01642 2.62471 R5 2.26882 0.04834 -0.04105 0.09087 0.04981 2.31863 R6 2.91742 0.00450 -0.00631 0.01020 0.00364 2.92107 R7 2.06344 0.00909 0.00392 0.01593 0.01985 2.08329 R8 2.94611 -0.01357 -0.00913 -0.03302 -0.03936 2.90675 R9 2.96534 -0.00949 0.00523 -0.02096 -0.01487 2.95046 R10 2.07285 0.01179 0.00481 0.02072 0.02554 2.09838 R11 2.91685 -0.00879 0.00064 -0.02034 -0.01886 2.89799 R12 2.07972 0.01113 0.00547 0.01938 0.02484 2.10456 R13 2.86018 -0.00308 -0.00471 -0.00027 -0.00483 2.85536 R14 2.89419 0.00404 -0.00143 0.00484 0.00474 2.89893 R15 2.09729 0.00986 0.00713 0.01676 0.02389 2.12119 R16 2.87775 -0.00881 -0.00316 -0.01440 -0.01898 2.85876 R17 2.88504 -0.00167 -0.00242 -0.00813 -0.01250 2.87254 R18 2.11757 0.00556 0.00905 0.00856 0.01761 2.13518 R19 2.10307 0.00482 0.00768 0.00744 0.01512 2.11820 R20 2.81641 0.00643 0.03042 0.01569 0.04428 2.86069 R21 2.10453 0.00455 0.00782 0.00692 0.01474 2.11927 R22 2.10221 0.00559 0.00760 0.00887 0.01647 2.11868 R23 2.90532 -0.12965 -0.03521 -0.40837 -0.44444 2.46088 R24 2.02631 0.00604 0.00041 0.01102 0.01143 2.03774 R25 2.02138 0.00606 -0.00006 0.01115 0.01109 2.03247 A1 2.11879 -0.01587 -0.00682 -0.03736 -0.04447 2.07432 A2 1.94434 -0.00395 0.00405 -0.00839 -0.00376 1.94057 A3 2.22005 0.01982 0.00277 0.04575 0.04824 2.26829 A4 1.89049 0.00372 -0.00369 0.01502 0.01144 1.90193 A5 2.11746 -0.01517 -0.00694 -0.03144 -0.03843 2.07903 A6 1.99029 -0.01204 0.00306 -0.03474 -0.03205 1.95824 A7 2.17116 0.02764 0.00406 0.06850 0.07258 2.24375 A8 1.90278 0.00029 0.00128 0.00349 0.00599 1.90877 A9 1.84154 -0.00148 -0.00417 -0.00850 -0.01480 1.82674 A10 1.76261 0.02043 0.00984 0.07823 0.08873 1.85134 A11 2.01038 -0.00632 -0.00268 -0.02183 -0.02492 1.98546 A12 2.12024 -0.01729 -0.00703 -0.06544 -0.07262 2.04762 A13 1.79383 0.00897 0.00432 0.03077 0.03297 1.82681 A14 1.74508 0.01512 0.00122 0.04244 0.04460 1.78968 A15 1.87030 -0.00112 0.00075 0.00580 0.00617 1.87647 A16 1.84669 0.00848 0.00433 0.03928 0.04507 1.89176 A17 1.85132 0.00448 0.00036 0.02274 0.02102 1.87233 A18 2.00622 -0.01287 -0.00090 -0.04388 -0.04789 1.95833 A19 2.10567 -0.00868 -0.00437 -0.04599 -0.05046 2.05521 A20 1.98786 -0.01046 -0.00310 -0.03512 -0.03719 1.95067 A21 2.11197 0.00266 0.00311 -0.01530 -0.01477 2.09720 A22 1.64901 0.01501 0.00452 0.06355 0.06704 1.71606 A23 1.88987 0.00066 -0.00201 0.00579 0.00239 1.89226 A24 1.95754 0.00991 0.00444 0.02699 0.03094 1.98848 A25 1.84790 -0.01535 -0.00587 -0.03451 -0.03686 1.81104 A26 1.83436 0.00436 0.00349 0.01821 0.02101 1.85537 A27 2.19920 -0.01585 -0.00557 -0.07382 -0.07842 2.12078 A28 1.70359 0.01546 0.00528 0.05753 0.05919 1.76277 A29 1.89999 0.00152 -0.00102 0.00782 0.00569 1.90568 A30 1.94530 0.00745 0.00328 0.02197 0.02454 1.96984 A31 1.86992 -0.00968 -0.00386 -0.02011 -0.02199 1.84793 A32 1.88692 0.00062 -0.00218 0.00881 0.00744 1.89437 A33 1.91142 0.00409 0.00010 0.00354 0.00322 1.91464 A34 1.99032 -0.01408 -0.00825 -0.03841 -0.04755 1.94277 A35 1.88716 -0.00348 -0.00232 -0.00780 -0.01041 1.87675 A36 1.84642 0.01701 0.00989 0.05347 0.06350 1.90993 A37 1.93729 -0.00332 0.00323 -0.01619 -0.01334 1.92394 A38 1.87117 0.00221 -0.00126 0.00505 0.00132 1.87249 A39 1.90429 0.00243 -0.00055 0.01202 0.01255 1.91684 A40 1.88570 -0.00326 -0.00235 -0.00887 -0.01103 1.87467 A41 1.97070 0.00369 0.00356 0.00999 0.01370 1.98440 A42 1.93372 -0.00504 0.00180 -0.01736 -0.01462 1.91910 A43 1.89626 -0.00021 -0.00140 -0.00113 -0.00285 1.89341 A44 1.94513 0.01314 0.00455 0.04887 0.05090 1.99604 A45 2.18168 -0.00685 -0.00108 -0.02617 -0.02601 2.15566 A46 2.15604 -0.00636 -0.00351 -0.02281 -0.02513 2.13091 A47 1.87829 0.02369 0.00952 0.07343 0.08355 1.96183 A48 2.21691 -0.01177 -0.00340 -0.03738 -0.04109 2.17582 A49 2.18747 -0.01207 -0.00619 -0.03645 -0.04315 2.14432 D1 -3.12186 0.00266 0.00185 0.00577 0.00748 -3.11438 D2 0.02085 0.00272 0.00197 0.00541 0.00728 0.02813 D3 -2.09197 0.00102 0.00166 0.00348 0.00608 -2.08589 D4 0.07665 -0.00731 -0.00343 -0.02592 -0.02914 0.04751 D5 1.93932 0.00904 0.00360 0.03200 0.03422 1.97353 D6 1.05082 0.00111 0.00179 0.00316 0.00593 1.05675 D7 -3.06374 -0.00722 -0.00330 -0.02624 -0.02929 -3.09304 D8 -1.20107 0.00913 0.00373 0.03168 0.03406 -1.16701 D9 3.12002 -0.00190 -0.00200 -0.00780 -0.00895 3.11106 D10 -0.11659 0.00445 0.00017 0.02177 0.02126 -0.09533 D11 0.15478 -0.00746 -0.00169 -0.03309 -0.03472 0.12006 D12 2.08164 0.00306 -0.00060 0.01020 0.00902 2.09066 D13 -1.93381 -0.00281 -0.00271 -0.01716 -0.01979 -1.95360 D14 -3.08519 -0.00366 -0.00024 -0.00898 -0.00875 -3.09394 D15 -1.15833 0.00686 0.00085 0.03431 0.03499 -1.12335 D16 1.10941 0.00098 -0.00126 0.00696 0.00618 1.11558 D17 -0.12765 0.00725 0.00344 0.03020 0.03390 -0.09376 D18 -2.06940 0.00140 0.00207 0.00104 0.00199 -2.06741 D19 1.84049 0.02094 0.00886 0.08370 0.09201 1.93250 D20 1.97173 0.00280 0.00031 0.01556 0.01702 1.98875 D21 0.02998 -0.00305 -0.00106 -0.01360 -0.01488 0.01510 D22 -2.34332 0.01649 0.00573 0.06906 0.07514 -2.26817 D23 -1.96751 -0.01757 -0.00752 -0.06270 -0.06997 -2.03748 D24 2.37392 -0.02342 -0.00889 -0.09186 -0.10187 2.27205 D25 0.00063 -0.00388 -0.00210 -0.00920 -0.01185 -0.01122 D26 1.22815 0.00145 0.00378 0.00995 0.01153 1.23969 D27 -0.99871 0.00848 0.00643 0.04395 0.04764 -0.95106 D28 -3.05265 0.01616 0.00983 0.05905 0.06839 -2.98426 D29 -0.87577 -0.00565 -0.00224 -0.02080 -0.02250 -0.89827 D30 -3.10263 0.00138 0.00040 0.01319 0.01361 -3.08902 D31 1.12660 0.00906 0.00380 0.02829 0.03437 1.16097 D32 3.12829 0.00866 0.00317 0.03355 0.03738 -3.11752 D33 0.90143 0.01569 0.00582 0.06755 0.07349 0.97491 D34 -1.15252 0.02337 0.00922 0.08265 0.09424 -1.05828 D35 -1.15402 0.00487 -0.00032 0.00981 0.00894 -1.14507 D36 1.14639 -0.00364 -0.00378 -0.04032 -0.04492 1.10148 D37 3.09326 -0.01119 -0.00689 -0.04398 -0.04936 3.04390 D38 -3.06162 -0.01228 -0.00391 -0.04389 -0.04714 -3.10876 D39 -0.76121 -0.02078 -0.00738 -0.09403 -0.10101 -0.86221 D40 1.18566 -0.02834 -0.01049 -0.09768 -0.10545 1.08021 D41 0.96852 0.00468 0.00152 0.01979 0.01972 0.98824 D42 -3.01426 -0.00382 -0.00195 -0.03034 -0.03414 -3.04840 D43 -1.06740 -0.01138 -0.00506 -0.03400 -0.03858 -1.10598 D44 -1.32825 0.00912 0.00062 0.05387 0.05445 -1.27381 D45 2.90251 0.01067 0.00463 0.05622 0.06087 2.96337 D46 0.71988 0.02232 0.00658 0.10351 0.10935 0.82923 D47 1.01276 -0.00372 -0.00330 -0.01036 -0.01405 0.99870 D48 -1.03967 -0.00217 0.00071 -0.00801 -0.00764 -1.04730 D49 3.06089 0.00948 0.00266 0.03929 0.04085 3.10174 D50 3.11518 -0.00016 -0.00247 0.00542 0.00324 3.11842 D51 1.06275 0.00139 0.00154 0.00777 0.00966 1.07242 D52 -1.11987 0.01304 0.00349 0.05507 0.05815 -1.06172 D53 -1.16309 0.00406 0.00282 0.01920 0.02754 -1.13555 D54 1.94526 -0.00062 -0.00041 0.00599 0.00901 1.95427 D55 3.05928 0.00522 0.00288 0.01837 0.02268 3.08197 D56 -0.11556 0.00053 -0.00035 0.00516 0.00416 -0.11140 D57 1.00151 0.00848 0.00641 0.01798 0.02647 1.02798 D58 -2.17334 0.00380 0.00318 0.00477 0.00794 -2.16539 D59 -0.96511 -0.01245 -0.00233 -0.05543 -0.05645 -1.02156 D60 1.17451 -0.00520 0.00089 -0.03318 -0.03132 1.14319 D61 -3.05002 -0.00594 -0.00247 -0.03290 -0.03412 -3.08413 D62 3.11799 -0.00593 -0.00121 -0.02256 -0.02399 3.09400 D63 -1.02557 0.00133 0.00202 -0.00031 0.00114 -1.02444 D64 1.03308 0.00058 -0.00134 -0.00003 -0.00166 1.03142 D65 1.01215 -0.01008 -0.00229 -0.04158 -0.04366 0.96849 D66 -3.13141 -0.00283 0.00094 -0.01932 -0.01853 3.13324 D67 -1.07276 -0.00358 -0.00243 -0.01904 -0.02133 -1.09409 D68 1.19164 -0.01408 -0.00770 -0.04943 -0.06027 1.13137 D69 -1.92291 -0.01140 -0.00506 -0.04511 -0.05128 -1.97419 D70 3.10395 0.00005 -0.00074 0.00371 0.00139 3.10534 D71 -0.01059 0.00273 0.00189 0.00803 0.01038 -0.00021 D72 -1.10241 0.00015 -0.00245 0.01328 0.00835 -1.09406 D73 2.06623 0.00283 0.00018 0.01761 0.01734 2.08357 D74 0.07170 0.00126 0.00041 -0.00318 -0.00123 0.07047 D75 -2.02612 -0.00547 -0.00022 -0.02753 -0.02636 -2.05248 D76 2.12551 -0.00412 -0.00216 -0.02038 -0.02152 2.10399 D77 2.14304 0.00532 -0.00001 0.02139 0.02128 2.16432 D78 0.04522 -0.00140 -0.00065 -0.00296 -0.00385 0.04137 D79 -2.08633 -0.00005 -0.00258 0.00418 0.00099 -2.08535 D80 -2.09712 0.00927 0.00406 0.03458 0.03883 -2.05829 D81 2.08825 0.00254 0.00342 0.01022 0.01370 2.10195 D82 -0.04331 0.00389 0.00149 0.01737 0.01854 -0.02477 D83 0.04936 -0.00278 -0.00075 -0.01275 -0.01310 0.03625 D84 -3.05970 0.00181 0.00239 0.00026 0.00505 -3.05464 D85 -3.11881 -0.00544 -0.00333 -0.01708 -0.02199 -3.14080 D86 0.05532 -0.00084 -0.00018 -0.00408 -0.00384 0.05148 Item Value Threshold Converged? Maximum Force 0.129647 0.000450 NO RMS Force 0.015010 0.000300 NO Maximum Displacement 0.257120 0.001800 NO RMS Displacement 0.061304 0.001200 NO Predicted change in Energy=-9.286736D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025189 1.550564 0.042802 2 8 0 0.545156 1.237749 -1.230371 3 6 0 -0.839983 1.147699 -1.181176 4 8 0 -1.459957 0.910915 -2.213169 5 8 0 2.228267 1.702072 0.198874 6 6 0 -0.121111 1.647769 1.059613 7 1 0 -0.144818 2.663389 1.487756 8 6 0 -1.383222 1.282858 0.259659 9 1 0 -2.054882 2.166826 0.282001 10 6 0 -1.968143 -0.069439 0.685023 11 1 0 -2.861623 -0.342015 0.078645 12 6 0 0.077317 0.457109 2.049902 13 1 0 0.980370 0.708074 2.667542 14 6 0 -1.074757 -1.283395 0.791147 15 1 0 -0.806980 -1.624691 -0.252148 16 1 0 -1.631505 -2.120050 1.287592 17 6 0 0.191589 -0.969170 1.558773 18 1 0 1.127523 -1.088919 0.952658 19 1 0 0.265751 -1.629896 2.461508 20 6 0 -1.217484 0.521171 2.843645 21 6 0 -2.288721 0.276562 2.144752 22 1 0 -3.281584 0.361511 2.549459 23 1 0 -1.262489 0.780214 3.889424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.396157 0.000000 3 C 2.267000 1.388934 0.000000 4 O 3.416798 2.256810 1.226966 0.000000 5 O 1.222583 2.256368 3.409695 4.477374 0.000000 6 C 1.535369 2.419929 2.405823 3.612003 2.502678 7 H 2.166839 3.145907 3.147025 4.300884 2.866510 8 C 2.432928 2.437389 1.545762 2.501821 3.636246 9 H 3.150211 3.148118 2.157658 2.856068 4.309091 10 C 3.463653 3.419670 2.497372 3.101429 4.580878 11 H 4.323245 3.976848 2.809524 2.964273 5.486321 12 C 2.474380 3.404182 3.429025 4.554440 3.098841 13 H 2.757002 3.957738 4.280138 5.460557 2.939319 14 C 3.605706 3.614805 3.139330 3.740226 4.491521 15 H 3.677783 3.313421 2.924095 3.271281 4.525870 16 H 4.699036 4.727875 4.171272 4.633736 5.540014 17 C 3.056488 3.574188 3.612837 4.526574 3.623935 18 H 2.793776 3.243170 3.664258 4.551577 3.093454 19 H 4.067212 4.683099 4.712412 5.593424 4.480288 20 C 3.732822 4.496442 4.090749 5.077604 4.501393 21 C 4.125927 4.510675 3.730887 4.481152 5.120712 22 H 5.123033 5.449664 4.527377 5.128625 6.138469 23 H 4.541301 5.448782 5.101426 6.107186 5.162883 6 7 8 9 10 6 C 0.000000 7 H 1.102430 0.000000 8 C 1.538184 2.224350 0.000000 9 H 2.147922 2.312739 1.110417 0.000000 10 C 2.549636 3.381899 1.533549 2.273946 0.000000 11 H 3.525896 4.289414 2.204234 2.643193 1.113687 12 C 1.561318 2.287580 2.453570 3.254977 2.514767 13 H 2.163729 2.545820 3.422696 4.126926 3.637120 14 C 3.094064 4.114262 2.638803 3.622692 1.510990 15 H 3.591675 4.674758 3.007963 4.027180 2.155319 16 H 4.065676 5.013142 3.563436 4.423547 2.163659 17 C 2.682407 3.648794 3.039631 4.063403 2.497478 18 H 3.009982 3.998125 3.522700 4.601887 3.270186 19 H 3.585813 4.421431 4.006418 4.954864 3.252877 20 C 2.377819 2.752843 2.699004 3.157758 2.360500 21 C 2.785007 3.274890 2.320805 2.664136 1.534046 22 H 3.723263 4.033008 3.113815 3.147272 2.320984 23 H 3.172259 3.250161 3.666391 3.945134 3.389402 11 12 13 14 15 11 H 0.000000 12 C 3.627922 0.000000 13 H 4.750367 1.122483 0.000000 14 C 2.141668 2.437436 3.422040 0.000000 15 H 2.444635 3.227276 4.142585 1.129890 0.000000 16 H 2.477126 3.184798 4.089553 1.120901 1.815495 17 C 3.450537 1.512791 2.159790 1.513810 2.169397 18 H 4.151512 2.167275 2.488306 2.216742 2.341135 19 H 4.137286 2.135537 2.453413 2.169592 2.917998 20 C 3.330692 1.520080 2.212806 2.736710 3.789087 21 C 2.231513 2.374812 3.338633 2.395708 3.399331 22 H 2.603120 3.397192 4.277652 3.266108 4.232926 23 H 4.282367 2.298548 2.555116 3.727338 4.810788 16 17 18 19 20 16 H 0.000000 17 C 2.172956 0.000000 18 H 2.964397 1.121467 0.000000 19 H 2.284275 1.121155 1.819872 0.000000 20 C 3.093342 2.420228 3.415741 2.640664 0.000000 21 C 2.628765 2.836751 3.867344 3.203161 1.302242 22 H 3.236235 3.849039 4.908538 4.069032 2.091063 23 H 3.913724 3.256781 4.222608 3.191096 1.078324 21 22 23 21 C 0.000000 22 H 1.075538 0.000000 23 H 2.085833 2.459180 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 -1.448735 -1.115245 -0.177132 2 8 0 -2.121583 0.026972 0.260895 3 6 0 -1.425145 1.151585 -0.162612 4 8 0 -1.873860 2.264031 0.095390 5 8 0 -1.924880 -2.213000 0.073726 6 6 0 -0.164020 -0.746889 -0.932898 7 1 0 -0.223493 -1.131832 -1.964224 8 6 0 -0.088141 0.787040 -0.847379 9 1 0 -0.127317 1.177586 -1.886112 10 6 0 1.060652 1.261267 0.051040 11 1 0 1.088205 2.371466 0.134686 12 6 0 1.018468 -1.251240 -0.046858 13 1 0 1.004353 -2.371824 -0.110576 14 6 0 1.236482 0.673949 1.432065 15 1 0 0.423233 1.081774 2.102107 16 1 0 2.220471 0.999710 1.858754 17 6 0 1.153467 -0.837283 1.401919 18 1 0 0.299468 -1.253754 1.997675 19 1 0 2.107255 -1.280723 1.790039 20 6 0 2.205381 -0.633562 -0.768214 21 6 0 2.227540 0.668350 -0.749033 22 1 0 2.960632 1.247454 -1.281946 23 1 0 2.954084 -1.211714 -1.285869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2671303 0.9131571 0.6885001 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 475.4688983250 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition structures experiment\TDAC(iii)-exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999685 0.001242 0.005104 -0.024555 Ang= 2.88 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) = -0.127360346303 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9973 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 -0.003253467 0.009314649 0.012849523 2 8 0.004066653 0.003720231 -0.002690879 3 6 -0.025471349 -0.008673590 0.002618006 4 8 0.016235493 0.005428180 0.008556578 5 8 -0.008057628 -0.002882808 -0.009146048 6 6 0.021922471 -0.051301618 -0.021880511 7 1 -0.000192863 0.000924136 0.009938484 8 6 0.031863501 -0.000598423 -0.047914405 9 1 -0.014157414 -0.005411615 0.001449996 10 6 -0.034401176 0.021220000 0.032069088 11 1 -0.003417890 0.004203309 -0.002203767 12 6 0.002978837 0.039192915 0.044250503 13 1 -0.000798243 -0.000967612 0.002336358 14 6 0.016653311 -0.010972910 -0.028756590 15 1 -0.001131376 -0.000663284 0.003632656 16 1 -0.001490736 0.001454272 -0.000827713 17 6 0.002580375 0.007975983 -0.008717593 18 1 -0.003551557 -0.001927337 -0.001446646 19 1 0.002596693 -0.001343278 -0.000800733 20 6 0.049710100 0.009308128 0.031982227 21 6 -0.045457604 -0.017357675 -0.035288759 22 1 -0.016323616 -0.004108836 -0.002925145 23 1 0.009097488 0.003467183 0.012915370 ------------------------------------------------------------------- Cartesian Forces: Max 0.051301618 RMS 0.018712260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075624196 RMS 0.008986397 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= -6.25D-02 DEPred=-9.29D-02 R= 6.73D-01 TightC=F SS= 1.41D+00 RLast= 6.56D-01 DXNew= 8.4853D-01 1.9670D+00 Trust test= 6.73D-01 RLast= 6.56D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00238 0.00366 0.00450 0.00597 Eigenvalues --- 0.00855 0.00982 0.01442 0.02064 0.02759 Eigenvalues --- 0.03087 0.03656 0.03791 0.04062 0.04772 Eigenvalues --- 0.04965 0.05548 0.05774 0.05939 0.05987 Eigenvalues --- 0.06126 0.06321 0.07553 0.07928 0.08038 Eigenvalues --- 0.08440 0.08884 0.09110 0.10247 0.11018 Eigenvalues --- 0.12260 0.15111 0.15905 0.15994 0.18119 Eigenvalues --- 0.19550 0.23769 0.23956 0.24332 0.24976 Eigenvalues --- 0.25307 0.26064 0.26526 0.27435 0.27710 Eigenvalues --- 0.28417 0.29159 0.36310 0.36438 0.37223 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37945 0.39843 0.40870 Eigenvalues --- 0.45966 0.51284 0.85231 RFO step: Lambda=-4.87682944D-02 EMin= 2.34956824D-03 Quartic linear search produced a step of -0.07677. Iteration 1 RMS(Cart)= 0.06288238 RMS(Int)= 0.00296499 Iteration 2 RMS(Cart)= 0.00403570 RMS(Int)= 0.00145261 Iteration 3 RMS(Cart)= 0.00000959 RMS(Int)= 0.00145260 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00145260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63835 -0.00180 -0.00153 0.00863 0.00705 2.64541 R2 2.31035 -0.00945 -0.00306 0.01009 0.00703 2.31738 R3 2.90143 -0.00803 -0.00218 -0.00716 -0.00844 2.89299 R4 2.62471 -0.00011 -0.00126 0.00999 0.00780 2.63250 R5 2.31863 -0.01645 -0.00382 0.00128 -0.00254 2.31609 R6 2.92107 -0.01134 -0.00028 -0.03009 -0.03101 2.89006 R7 2.08329 0.00472 -0.00152 0.01716 0.01564 2.09893 R8 2.90675 0.01808 0.00302 0.03285 0.03799 2.94473 R9 2.95046 -0.00945 0.00114 -0.03181 -0.02854 2.92192 R10 2.09838 0.00428 -0.00196 0.01850 0.01654 2.11493 R11 2.89799 -0.00011 0.00145 -0.01127 -0.01092 2.88707 R12 2.10456 0.00291 -0.00191 0.01526 0.01336 2.11792 R13 2.85536 0.01358 0.00037 0.03726 0.03641 2.89177 R14 2.89893 0.00336 -0.00036 0.00498 0.00388 2.90281 R15 2.12119 0.00043 -0.00183 0.00942 0.00758 2.12877 R16 2.85876 0.00777 0.00146 0.01976 0.02203 2.88079 R17 2.87254 0.00237 0.00096 -0.00274 -0.00182 2.87072 R18 2.13518 -0.00342 -0.00135 -0.00153 -0.00288 2.13230 R19 2.11820 -0.00071 -0.00116 0.00324 0.00208 2.12027 R20 2.86069 0.01038 -0.00340 0.03331 0.02940 2.89009 R21 2.11927 -0.00198 -0.00113 0.00047 -0.00066 2.11860 R22 2.11868 0.00032 -0.00126 0.00593 0.00467 2.12334 R23 2.46088 0.07562 0.03412 0.09077 0.12393 2.58481 R24 2.03774 0.01298 -0.00088 0.03123 0.03035 2.06809 R25 2.03247 0.01364 -0.00085 0.03255 0.03169 2.06417 A1 2.07432 -0.01093 0.00341 -0.04895 -0.04631 2.02802 A2 1.94057 0.00288 0.00029 0.00507 0.00689 1.94746 A3 2.26829 0.00805 -0.00370 0.04388 0.03940 2.30769 A4 1.90193 0.00264 -0.00088 0.01543 0.01430 1.91623 A5 2.07903 -0.01028 0.00295 -0.04258 -0.03974 2.03929 A6 1.95824 -0.00133 0.00246 -0.02103 -0.01980 1.93844 A7 2.24375 0.01181 -0.00557 0.06724 0.06161 2.30536 A8 1.90877 0.00175 -0.00046 0.00053 0.00085 1.90962 A9 1.82674 -0.00586 0.00114 -0.02410 -0.02607 1.80067 A10 1.85134 0.00706 -0.00681 0.08714 0.07985 1.93119 A11 1.98546 -0.00218 0.00191 -0.02132 -0.01871 1.96675 A12 2.04762 -0.01303 0.00557 -0.10366 -0.09671 1.95091 A13 1.82681 0.01350 -0.00253 0.07649 0.07251 1.89931 A14 1.78968 0.00221 -0.00342 0.03220 0.03011 1.81980 A15 1.87647 0.00124 -0.00047 0.01576 0.01427 1.89074 A16 1.89176 0.00307 -0.00346 0.04322 0.04072 1.93248 A17 1.87233 0.00489 -0.00161 0.04894 0.04507 1.91741 A18 1.95833 -0.00111 0.00368 -0.03426 -0.03363 1.92470 A19 2.05521 -0.00877 0.00387 -0.08809 -0.08287 1.97235 A20 1.95067 0.00166 0.00286 -0.02355 -0.02199 1.92868 A21 2.09720 -0.02088 0.00113 -0.11413 -0.11708 1.98012 A22 1.71606 0.01375 -0.00515 0.11019 0.10631 1.82236 A23 1.89226 0.00718 -0.00018 0.02956 0.02570 1.91796 A24 1.98848 -0.00514 -0.00238 -0.00252 -0.00581 1.98268 A25 1.81104 0.00341 0.00283 0.01055 0.01872 1.82976 A26 1.85537 0.00809 -0.00161 0.04911 0.04619 1.90155 A27 2.12078 -0.02707 0.00602 -0.17393 -0.16803 1.95275 A28 1.76277 0.01290 -0.00454 0.08498 0.07874 1.84152 A29 1.90568 0.00708 -0.00044 0.03538 0.03431 1.93999 A30 1.96984 -0.00482 -0.00188 -0.00073 -0.00595 1.96390 A31 1.84793 0.00351 0.00169 0.00867 0.01444 1.86237 A32 1.89437 -0.00060 -0.00057 0.00922 0.01021 1.90458 A33 1.91464 -0.00146 -0.00025 -0.01444 -0.01451 1.90014 A34 1.94277 0.00219 0.00365 -0.01023 -0.01019 1.93258 A35 1.87675 -0.00009 0.00080 -0.00741 -0.00701 1.86974 A36 1.90993 0.00167 -0.00487 0.03660 0.03159 1.94151 A37 1.92394 -0.00176 0.00102 -0.01306 -0.01013 1.91381 A38 1.87249 0.00995 -0.00010 0.04386 0.04269 1.91518 A39 1.91684 -0.00024 -0.00096 0.00464 0.00369 1.92053 A40 1.87467 -0.00342 0.00085 -0.01041 -0.00861 1.86606 A41 1.98440 -0.00579 -0.00105 -0.02639 -0.02752 1.95688 A42 1.91910 -0.00151 0.00112 -0.00650 -0.00518 1.91392 A43 1.89341 0.00108 0.00022 -0.00431 -0.00454 1.88887 A44 1.99604 -0.00781 -0.00391 -0.00358 -0.00955 1.98649 A45 2.15566 -0.00587 0.00200 -0.03889 -0.03588 2.11979 A46 2.13091 0.01365 0.00193 0.04263 0.04558 2.17648 A47 1.96183 -0.00256 -0.00641 0.02329 0.01417 1.97600 A48 2.17582 -0.00871 0.00315 -0.05293 -0.04842 2.12740 A49 2.14432 0.01118 0.00331 0.02909 0.03370 2.17802 D1 -3.11438 0.00285 -0.00057 0.00601 0.00540 -3.10898 D2 0.02813 0.00168 -0.00056 -0.00126 -0.00137 0.02676 D3 -2.08589 0.00050 -0.00047 0.00246 0.00216 -2.08373 D4 0.04751 -0.00455 0.00224 -0.03653 -0.03401 0.01350 D5 1.97353 0.01079 -0.00263 0.07227 0.06891 2.04244 D6 1.05675 -0.00081 -0.00046 -0.00578 -0.00598 1.05077 D7 -3.09304 -0.00586 0.00225 -0.04476 -0.04215 -3.13519 D8 -1.16701 0.00948 -0.00261 0.06403 0.06077 -1.10624 D9 3.11106 -0.00227 0.00069 -0.01738 -0.01387 3.09719 D10 -0.09533 0.00136 -0.00163 0.03948 0.03762 -0.05772 D11 0.12006 -0.00419 0.00267 -0.05899 -0.05624 0.06382 D12 2.09066 0.00269 -0.00069 0.01549 0.01466 2.10532 D13 -1.95360 -0.00537 0.00152 -0.05494 -0.05235 -2.00595 D14 -3.09394 -0.00123 0.00067 -0.00104 0.00016 -3.09379 D15 -1.12335 0.00565 -0.00269 0.07343 0.07106 -1.05229 D16 1.11558 -0.00241 -0.00047 0.00301 0.00405 1.11963 D17 -0.09376 0.00467 -0.00260 0.05196 0.04985 -0.04391 D18 -2.06741 0.00050 -0.00015 0.00217 0.00057 -2.06684 D19 1.93250 0.00901 -0.00706 0.10530 0.09866 2.03116 D20 1.98875 0.00180 -0.00131 0.02523 0.02494 2.01369 D21 0.01510 -0.00237 0.00114 -0.02456 -0.02433 -0.00924 D22 -2.26817 0.00613 -0.00577 0.07857 0.07375 -2.19442 D23 -2.03748 -0.00604 0.00537 -0.06419 -0.05792 -2.09540 D24 2.27205 -0.01021 0.00782 -0.11399 -0.10720 2.16485 D25 -0.01122 -0.00171 0.00091 -0.01086 -0.00911 -0.02033 D26 1.23969 -0.00205 -0.00089 -0.02634 -0.03090 1.20878 D27 -0.95106 0.00171 -0.00366 0.01487 0.00776 -0.94330 D28 -2.98426 0.00126 -0.00525 0.02822 0.02238 -2.96188 D29 -0.89827 -0.00122 0.00173 -0.02688 -0.02596 -0.92423 D30 -3.08902 0.00254 -0.00104 0.01434 0.01270 -3.07632 D31 1.16097 0.00209 -0.00264 0.02769 0.02732 1.18828 D32 -3.11752 -0.00036 -0.00287 0.01148 0.00989 -3.10763 D33 0.97491 0.00339 -0.00564 0.05269 0.04856 1.02347 D34 -1.05828 0.00294 -0.00723 0.06604 0.06317 -0.99511 D35 -1.14507 0.00331 -0.00069 0.02853 0.02685 -1.11823 D36 1.10148 -0.00447 0.00345 -0.06336 -0.05669 1.04479 D37 3.04390 0.00105 0.00379 -0.01927 -0.01712 3.02678 D38 -3.10876 -0.00054 0.00362 -0.01712 -0.01444 -3.12320 D39 -0.86221 -0.00831 0.00775 -0.10901 -0.09798 -0.96019 D40 1.08021 -0.00280 0.00809 -0.06492 -0.05840 1.02181 D41 0.98824 0.00117 -0.00151 0.02179 0.01819 1.00643 D42 -3.04840 -0.00660 0.00262 -0.07010 -0.06535 -3.11374 D43 -1.10598 -0.00109 0.00296 -0.02601 -0.02577 -1.13175 D44 -1.27381 0.00691 -0.00418 0.08552 0.08000 -1.19380 D45 2.96337 0.00818 -0.00467 0.09722 0.09076 3.05413 D46 0.82923 0.00995 -0.00839 0.13053 0.11964 0.94887 D47 0.99870 -0.00250 0.00108 -0.02441 -0.02367 0.97504 D48 -1.04730 -0.00123 0.00059 -0.01270 -0.01291 -1.06021 D49 3.10174 0.00054 -0.00314 0.02060 0.01597 3.11771 D50 3.11842 -0.00311 -0.00025 -0.00714 -0.00658 3.11184 D51 1.07242 -0.00184 -0.00074 0.00457 0.00418 1.07659 D52 -1.06172 -0.00007 -0.00446 0.03787 0.03305 -1.02867 D53 -1.13555 0.01118 -0.00211 0.07221 0.07106 -1.06449 D54 1.95427 0.00974 -0.00069 0.06170 0.06182 2.01609 D55 3.08197 0.00330 -0.00174 0.03645 0.03428 3.11624 D56 -0.11140 0.00186 -0.00032 0.02593 0.02503 -0.08637 D57 1.02798 -0.00489 -0.00203 -0.00458 -0.00592 1.02205 D58 -2.16539 -0.00633 -0.00061 -0.01510 -0.01517 -2.18056 D59 -1.02156 -0.00232 0.00433 -0.03173 -0.02700 -1.04857 D60 1.14319 -0.00317 0.00240 -0.03302 -0.03061 1.11258 D61 -3.08413 -0.00397 0.00262 -0.04161 -0.03894 -3.12307 D62 3.09400 0.00176 0.00184 0.00854 0.01041 3.10441 D63 -1.02444 0.00091 -0.00009 0.00725 0.00681 -1.01763 D64 1.03142 0.00011 0.00013 -0.00134 -0.00152 1.02990 D65 0.96849 0.00157 0.00335 -0.01513 -0.01121 0.95727 D66 3.13324 0.00072 0.00142 -0.01642 -0.01481 3.11842 D67 -1.09409 -0.00008 0.00164 -0.02501 -0.02315 -1.11723 D68 1.13137 -0.01385 0.00463 -0.09204 -0.08807 1.04330 D69 -1.97419 -0.01340 0.00394 -0.09794 -0.09407 -2.06826 D70 3.10534 0.00058 -0.00011 0.01033 0.00935 3.11470 D71 -0.00021 0.00104 -0.00080 0.00443 0.00335 0.00314 D72 -1.09406 0.00878 -0.00064 0.05877 0.05772 -1.03634 D73 2.08357 0.00923 -0.00133 0.05287 0.05172 2.13529 D74 0.07047 0.00058 0.00009 -0.01216 -0.01350 0.05697 D75 -2.05248 -0.00247 0.00202 -0.03227 -0.03030 -2.08278 D76 2.10399 0.00130 0.00165 -0.00337 -0.00225 2.10174 D77 2.16432 0.00231 -0.00163 0.01678 0.01372 2.17804 D78 0.04137 -0.00074 0.00030 -0.00332 -0.00308 0.03829 D79 -2.08535 0.00303 -0.00008 0.02557 0.02497 -2.06038 D80 -2.05829 0.00217 -0.00298 0.02211 0.01815 -2.04014 D81 2.10195 -0.00088 -0.00105 0.00201 0.00135 2.10330 D82 -0.02477 0.00289 -0.00142 0.03091 0.02940 0.00462 D83 0.03625 -0.00135 0.00101 -0.02482 -0.02392 0.01233 D84 -3.05464 0.00074 -0.00039 -0.01172 -0.01153 -3.06617 D85 -3.14080 -0.00223 0.00169 -0.02088 -0.01962 3.12276 D86 0.05148 -0.00015 0.00029 -0.00777 -0.00723 0.04425 Item Value Threshold Converged? Maximum Force 0.075624 0.000450 NO RMS Force 0.008986 0.000300 NO Maximum Displacement 0.229232 0.001800 NO RMS Displacement 0.064283 0.001200 NO Predicted change in Energy=-3.101957D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.036196 1.490552 0.029493 2 8 0 0.548400 1.180702 -1.245551 3 6 0 -0.840529 1.080397 -1.207695 4 8 0 -1.408598 0.859200 -2.270952 5 8 0 2.249533 1.641925 0.122883 6 6 0 -0.094169 1.582495 1.057834 7 1 0 -0.116215 2.604677 1.491799 8 6 0 -1.365882 1.258773 0.217474 9 1 0 -2.062271 2.134821 0.228846 10 6 0 -2.017901 -0.028868 0.718404 11 1 0 -2.922342 -0.275618 0.104244 12 6 0 0.071831 0.499508 2.148870 13 1 0 0.970195 0.750996 2.780287 14 6 0 -1.063612 -1.224851 0.743687 15 1 0 -0.806168 -1.514830 -0.315958 16 1 0 -1.590979 -2.100149 1.206963 17 6 0 0.194174 -0.896819 1.549500 18 1 0 1.124366 -0.967820 0.927726 19 1 0 0.290344 -1.614258 2.408898 20 6 0 -1.222631 0.521706 2.943598 21 6 0 -2.335183 0.252483 2.194813 22 1 0 -3.361154 0.287715 2.568020 23 1 0 -1.233503 0.764173 4.010729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.399889 0.000000 3 C 2.284941 1.393061 0.000000 4 O 3.415797 2.232633 1.225620 0.000000 5 O 1.226305 2.231411 3.410900 4.441287 0.000000 6 C 1.530903 2.424854 2.437576 3.651259 2.524006 7 H 2.169716 3.156344 3.183603 4.344564 2.897860 8 C 2.420545 2.410605 1.529354 2.520664 3.636892 9 H 3.171012 3.146393 2.160582 2.881577 4.341178 10 C 3.480050 3.450520 2.515260 3.177447 4.621384 11 H 4.335317 3.998609 2.809610 3.036576 5.515942 12 C 2.530598 3.494745 3.526523 4.675026 3.186240 13 H 2.849240 4.070619 4.392178 5.584387 3.080950 14 C 3.506092 3.513167 3.028502 3.681078 4.425012 15 H 3.542028 3.156722 2.744372 3.133838 4.415313 16 H 4.602349 4.621228 4.063203 4.570218 5.470637 17 C 2.952789 3.500554 3.547128 4.499814 3.564401 18 H 2.618815 3.109827 3.551905 4.470509 2.953733 19 H 3.982174 4.607971 4.649708 5.559262 4.434750 20 C 3.812214 4.595629 4.206112 5.228768 4.611643 21 C 4.193760 4.583966 3.807426 4.601056 5.219489 22 H 5.218009 5.534019 4.608462 5.249259 6.268364 23 H 4.639979 5.565713 5.242745 6.284839 5.293140 6 7 8 9 10 6 C 0.000000 7 H 1.110706 0.000000 8 C 1.558286 2.235403 0.000000 9 H 2.205835 2.367055 1.119172 0.000000 10 C 2.532282 3.339178 1.527770 2.218825 0.000000 11 H 3.515748 4.253911 2.188549 2.562317 1.120755 12 C 1.546214 2.213333 2.524637 3.303806 2.586966 13 H 2.188860 2.505319 3.504726 4.197699 3.713256 14 C 2.986587 4.015286 2.556689 3.542567 1.530256 15 H 3.462322 4.551303 2.879359 3.898020 2.178597 16 H 3.978008 4.938770 3.508862 4.371933 2.170520 17 C 2.543988 3.515700 2.975676 4.003312 2.517407 18 H 2.829464 3.823606 3.415189 4.502163 3.286228 19 H 3.491769 4.336562 3.974888 4.933864 3.270967 20 C 2.440248 2.769593 2.827639 3.267570 2.426329 21 C 2.843202 3.309209 2.421163 2.735453 1.536101 22 H 3.824958 4.129914 3.232511 3.251251 2.307733 23 H 3.269147 3.313729 3.827654 4.107089 3.476147 11 12 13 14 15 11 H 0.000000 12 C 3.707612 0.000000 13 H 4.833942 1.126496 0.000000 14 C 2.182845 2.497436 3.491144 0.000000 15 H 2.488054 3.302092 4.228022 1.128367 0.000000 16 H 2.513450 3.226506 4.142944 1.122001 1.810473 17 C 3.491035 1.524448 2.198259 1.529367 2.205120 18 H 4.187257 2.179925 2.531814 2.210698 2.360706 19 H 4.174295 2.140880 2.488886 2.181229 2.938888 20 C 3.403920 1.519118 2.210821 2.813425 3.865957 21 C 2.234753 2.420093 3.393644 2.430057 3.430051 22 H 2.565169 3.464957 4.361223 3.300720 4.253757 23 H 4.381092 2.289206 2.523974 3.828661 4.908838 16 17 18 19 20 16 H 0.000000 17 C 2.179932 0.000000 18 H 2.955205 1.121116 0.000000 19 H 2.284757 1.123625 1.818611 0.000000 20 C 3.166339 2.441938 3.433777 2.671580 0.000000 21 C 2.657924 2.852187 3.881125 3.228613 1.367820 22 H 3.269234 3.883408 4.938302 4.120225 2.183824 23 H 4.024081 3.294663 4.250206 3.247291 1.094384 21 22 23 21 C 0.000000 22 H 1.092310 0.000000 23 H 2.184738 2.614444 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 -1.396525 -1.154342 -0.198829 2 8 0 -2.126085 -0.026383 0.195050 3 6 0 -1.449495 1.129953 -0.186696 4 8 0 -2.000188 2.198203 0.053566 5 8 0 -1.905642 -2.242075 0.049079 6 6 0 -0.083222 -0.765039 -0.882454 7 1 0 -0.076254 -1.159826 -1.920608 8 6 0 -0.104598 0.792277 -0.831791 9 1 0 -0.098970 1.206609 -1.871426 10 6 0 1.050474 1.310097 0.023634 11 1 0 1.027481 2.429279 0.078356 12 6 0 1.127795 -1.274126 -0.066950 13 1 0 1.166037 -2.398106 -0.131754 14 6 0 1.074927 0.720194 1.435407 15 1 0 0.189040 1.111040 2.014764 16 1 0 1.998460 1.078333 1.962388 17 6 0 1.072359 -0.808291 1.383520 18 1 0 0.175392 -1.246521 1.893723 19 1 0 1.993531 -1.205267 1.889865 20 6 0 2.344823 -0.613502 -0.691558 21 6 0 2.309947 0.753441 -0.657151 22 1 0 3.056283 1.407627 -1.113400 23 1 0 3.145413 -1.205090 -1.146262 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2780474 0.9002558 0.6729660 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 474.0764568091 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition structures experiment\TDAC(iii)-exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999722 0.001684 0.018295 -0.014792 Ang= 2.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.153829126653 A.U. after 13 cycles NFock= 12 Conv=0.44D-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 0.004872215 0.003389494 0.008070714 2 8 0.002532683 0.003409793 0.001674205 3 6 -0.010008343 -0.002988003 0.002237146 4 8 0.008348486 0.003063600 0.010916819 5 8 -0.015414406 -0.002339582 -0.003006344 6 6 0.006997594 -0.022858075 -0.016834540 7 1 -0.000881273 0.002024102 0.002459087 8 6 0.016422503 -0.000363262 -0.012672574 9 1 -0.003468452 -0.003407070 0.001093186 10 6 -0.012510252 0.004139239 0.030249309 11 1 0.000438678 0.001941808 0.002729088 12 6 -0.009231605 0.014685323 0.012635671 13 1 -0.004215143 -0.002080398 -0.002066772 14 6 0.007829604 0.000499963 -0.009968575 15 1 0.000859287 0.001899797 0.005085922 16 1 0.000012678 0.001367485 -0.000932694 17 6 -0.003229832 -0.000406101 -0.001333017 18 1 -0.002733600 -0.000272423 -0.000696839 19 1 0.001519979 -0.001277611 -0.003021621 20 6 -0.019671126 -0.003539371 -0.023103325 21 6 0.028248383 0.008085865 0.001546076 22 1 0.000799115 -0.003585663 -0.002789785 23 1 0.002482826 -0.001388909 -0.002271137 ------------------------------------------------------------------- Cartesian Forces: Max 0.030249309 RMS 0.009052645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025008277 RMS 0.004071119 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= -2.65D-02 DEPred=-3.10D-02 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 5.55D-01 DXNew= 1.4270D+00 1.6658D+00 Trust test= 8.53D-01 RLast= 5.55D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00239 0.00368 0.00419 0.00581 Eigenvalues --- 0.00863 0.00966 0.01512 0.02126 0.02803 Eigenvalues --- 0.03190 0.03975 0.04209 0.04329 0.04750 Eigenvalues --- 0.05124 0.05280 0.05346 0.05667 0.05778 Eigenvalues --- 0.06015 0.06352 0.07185 0.07668 0.08211 Eigenvalues --- 0.08408 0.08786 0.08993 0.10136 0.10397 Eigenvalues --- 0.12176 0.15401 0.15798 0.16012 0.18751 Eigenvalues --- 0.19852 0.23519 0.24065 0.24512 0.24999 Eigenvalues --- 0.25423 0.26307 0.26572 0.27476 0.27780 Eigenvalues --- 0.28357 0.29430 0.36374 0.36857 0.37180 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37241 0.37976 0.39884 0.40914 Eigenvalues --- 0.48941 0.64300 0.83129 RFO step: Lambda=-1.34223466D-02 EMin= 2.34700383D-03 Quartic linear search produced a step of 0.12792. Iteration 1 RMS(Cart)= 0.04243157 RMS(Int)= 0.00165680 Iteration 2 RMS(Cart)= 0.00204190 RMS(Int)= 0.00085488 Iteration 3 RMS(Cart)= 0.00000363 RMS(Int)= 0.00085488 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64541 -0.00526 0.00090 -0.01065 -0.00975 2.63566 R2 2.31738 -0.01577 0.00090 -0.02746 -0.02656 2.29082 R3 2.89299 -0.01166 -0.00108 -0.04676 -0.04743 2.84556 R4 2.63250 -0.00056 0.00100 0.00435 0.00493 2.63743 R5 2.31609 -0.01389 -0.00033 -0.02523 -0.02555 2.29053 R6 2.89006 -0.01108 -0.00397 -0.04739 -0.05164 2.83842 R7 2.09893 0.00284 0.00200 0.01006 0.01206 2.11099 R8 2.94473 -0.01094 0.00486 -0.02500 -0.01939 2.92535 R9 2.92192 -0.01003 -0.00365 -0.04295 -0.04567 2.87625 R10 2.11493 -0.00050 0.00212 0.00048 0.00259 2.11752 R11 2.88707 -0.00312 -0.00140 -0.00733 -0.00934 2.87773 R12 2.11792 -0.00228 0.00171 -0.00534 -0.00363 2.11429 R13 2.89177 -0.00146 0.00466 0.00345 0.00785 2.89962 R14 2.90281 -0.01655 0.00050 -0.06287 -0.06291 2.83990 R15 2.12877 -0.00498 0.00097 -0.01448 -0.01351 2.11526 R16 2.88079 0.00061 0.00282 0.01171 0.01514 2.89593 R17 2.87072 -0.00847 -0.00023 -0.03278 -0.03334 2.83737 R18 2.13230 -0.00507 -0.00037 -0.01708 -0.01745 2.11486 R19 2.12027 -0.00146 0.00027 -0.00549 -0.00522 2.11505 R20 2.89009 -0.00970 0.00376 -0.01067 -0.00633 2.88375 R21 2.11860 -0.00186 -0.00008 -0.00726 -0.00735 2.11125 R22 2.12334 -0.00137 0.00060 -0.00467 -0.00408 2.11927 R23 2.58481 -0.02501 0.01585 -0.07496 -0.06015 2.52465 R24 2.06809 -0.00255 0.00388 -0.00059 0.00329 2.07138 R25 2.06417 -0.00182 0.00405 0.00188 0.00593 2.07010 A1 2.02802 -0.00201 -0.00592 -0.01049 -0.01675 2.01126 A2 1.94746 -0.00029 0.00088 -0.00727 -0.00600 1.94147 A3 2.30769 0.00229 0.00504 0.01761 0.02230 2.32998 A4 1.91623 -0.00259 0.00183 -0.00376 -0.00239 1.91384 A5 2.03929 -0.00268 -0.00508 -0.01684 -0.02216 2.01713 A6 1.93844 0.00022 -0.00253 0.00073 -0.00293 1.93551 A7 2.30536 0.00247 0.00788 0.01681 0.02435 2.32971 A8 1.90962 -0.00083 0.00011 -0.00647 -0.00610 1.90352 A9 1.80067 0.00280 -0.00334 0.01448 0.00983 1.81049 A10 1.93119 0.00214 0.01021 0.02647 0.03648 1.96767 A11 1.96675 -0.00186 -0.00239 -0.01266 -0.01448 1.95227 A12 1.95091 -0.00172 -0.01237 -0.03073 -0.04247 1.90844 A13 1.89931 -0.00010 0.00928 0.01361 0.02122 1.92053 A14 1.81980 -0.00006 0.00385 -0.00085 0.00354 1.82334 A15 1.89074 0.00069 0.00183 0.01312 0.01478 1.90552 A16 1.93248 0.00321 0.00521 0.02975 0.03555 1.96803 A17 1.91741 0.00097 0.00577 0.02098 0.02568 1.94309 A18 1.92470 -0.00122 -0.00430 -0.01320 -0.01926 1.90544 A19 1.97235 -0.00327 -0.01060 -0.04532 -0.05515 1.91719 A20 1.92868 0.00031 -0.00281 -0.00030 -0.00346 1.92522 A21 1.98012 -0.00401 -0.01498 -0.06825 -0.08628 1.89383 A22 1.82236 0.00079 0.01360 0.02663 0.04236 1.86473 A23 1.91796 -0.00022 0.00329 0.00927 0.01130 1.92926 A24 1.98268 -0.00010 -0.00074 -0.01508 -0.01717 1.96551 A25 1.82976 0.00330 0.00239 0.04819 0.05290 1.88265 A26 1.90155 0.00022 0.00591 0.01660 0.02184 1.92340 A27 1.95275 -0.00229 -0.02149 -0.06252 -0.08497 1.86778 A28 1.84152 0.00031 0.01007 0.01247 0.02355 1.86507 A29 1.93999 -0.00048 0.00439 0.00252 0.00704 1.94703 A30 1.96390 0.00146 -0.00076 -0.00066 -0.00304 1.96086 A31 1.86237 0.00080 0.00185 0.03050 0.03315 1.89552 A32 1.90458 0.00147 0.00131 0.01682 0.01924 1.92382 A33 1.90014 -0.00048 -0.00186 -0.00002 -0.00174 1.89839 A34 1.93258 -0.00104 -0.00130 -0.01125 -0.01499 1.91759 A35 1.86974 0.00020 -0.00090 0.00749 0.00618 1.87592 A36 1.94151 0.00122 0.00404 -0.00757 -0.00370 1.93781 A37 1.91381 -0.00135 -0.00130 -0.00465 -0.00440 1.90942 A38 1.91518 -0.00220 0.00546 -0.00097 0.00308 1.91827 A39 1.92053 0.00055 0.00047 0.00365 0.00416 1.92470 A40 1.86606 0.00313 -0.00110 0.03029 0.02987 1.89593 A41 1.95688 0.00167 -0.00352 -0.02370 -0.02724 1.92965 A42 1.91392 -0.00233 -0.00066 -0.00461 -0.00485 1.90907 A43 1.88887 -0.00073 -0.00058 -0.00211 -0.00329 1.88557 A44 1.98649 0.00312 -0.00122 0.01393 0.01167 1.99816 A45 2.11979 -0.00398 -0.00459 -0.03164 -0.03639 2.08340 A46 2.17648 0.00088 0.00583 0.01923 0.02486 2.20134 A47 1.97600 0.00296 0.00181 0.01362 0.01383 1.98983 A48 2.12740 -0.00457 -0.00619 -0.03500 -0.04162 2.08578 A49 2.17802 0.00167 0.00431 0.02565 0.02949 2.20751 D1 -3.10898 0.00015 0.00069 -0.01351 -0.01322 -3.12220 D2 0.02676 -0.00041 -0.00018 -0.03594 -0.03580 -0.00904 D3 -2.08373 0.00068 0.00028 0.01519 0.01541 -2.06832 D4 0.01350 -0.00036 -0.00435 0.00528 0.00100 0.01449 D5 2.04244 0.00198 0.00882 0.04062 0.04908 2.09152 D6 1.05077 -0.00002 -0.00077 -0.01214 -0.01295 1.03781 D7 -3.13519 -0.00106 -0.00539 -0.02205 -0.02737 3.12063 D8 -1.10624 0.00128 0.00777 0.01329 0.02072 -1.08552 D9 3.09719 0.00006 -0.00177 0.00542 0.00565 3.10284 D10 -0.05772 0.00098 0.00481 0.05219 0.05694 -0.00077 D11 0.06382 -0.00113 -0.00719 -0.04708 -0.05417 0.00965 D12 2.10532 0.00027 0.00188 -0.01748 -0.01565 2.08967 D13 -2.00595 -0.00125 -0.00670 -0.04578 -0.05140 -2.05735 D14 -3.09379 -0.00008 0.00002 0.00879 0.00906 -3.08472 D15 -1.05229 0.00132 0.00909 0.03838 0.04758 -1.00471 D16 1.11963 -0.00020 0.00052 0.01008 0.01183 1.13146 D17 -0.04391 0.00076 0.00638 0.02320 0.03002 -0.01389 D18 -2.06684 -0.00045 0.00007 -0.00115 -0.00147 -2.06831 D19 2.03116 0.00389 0.01262 0.05115 0.06411 2.09527 D20 2.01369 0.00054 0.00319 0.01801 0.02155 2.03524 D21 -0.00924 -0.00068 -0.00311 -0.00634 -0.00994 -0.01918 D22 -2.19442 0.00367 0.00943 0.04596 0.05564 -2.13878 D23 -2.09540 -0.00306 -0.00741 -0.02045 -0.02759 -2.12300 D24 2.16485 -0.00428 -0.01371 -0.04480 -0.05909 2.10577 D25 -0.02033 0.00007 -0.00117 0.00750 0.00649 -0.01384 D26 1.20878 -0.00169 -0.00395 -0.02671 -0.03184 1.17694 D27 -0.94330 0.00030 0.00099 0.00054 0.00019 -0.94311 D28 -2.96188 0.00032 0.00286 -0.01161 -0.00917 -2.97106 D29 -0.92423 -0.00094 -0.00332 -0.01578 -0.01937 -0.94361 D30 -3.07632 0.00105 0.00162 0.01148 0.01266 -3.06366 D31 1.18828 0.00107 0.00349 -0.00067 0.00329 1.19158 D32 -3.10763 0.00272 0.00127 0.01199 0.01320 -3.09442 D33 1.02347 0.00471 0.00621 0.03925 0.04524 1.06871 D34 -0.99511 0.00473 0.00808 0.02710 0.03587 -0.95924 D35 -1.11823 -0.00084 0.00343 -0.02265 -0.01970 -1.13793 D36 1.04479 -0.00387 -0.00725 -0.06133 -0.06698 0.97781 D37 3.02678 -0.00138 -0.00219 -0.02060 -0.02325 3.00353 D38 -3.12320 -0.00192 -0.00185 -0.03118 -0.03307 3.12691 D39 -0.96019 -0.00495 -0.01253 -0.06986 -0.08035 -1.04053 D40 1.02181 -0.00245 -0.00747 -0.02913 -0.03662 0.98519 D41 1.00643 0.00009 0.00233 -0.01589 -0.01476 0.99167 D42 -3.11374 -0.00294 -0.00836 -0.05457 -0.06203 3.10742 D43 -1.13175 -0.00044 -0.00330 -0.01384 -0.01830 -1.15005 D44 -1.19380 0.00302 0.01023 0.07966 0.08869 -1.10511 D45 3.05413 0.00223 0.01161 0.06136 0.07136 3.12549 D46 0.94887 0.00486 0.01530 0.07411 0.08699 1.03586 D47 0.97504 0.00032 -0.00303 0.03637 0.03310 1.00814 D48 -1.06021 -0.00047 -0.00165 0.01807 0.01578 -1.04444 D49 3.11771 0.00216 0.00204 0.03082 0.03140 -3.13407 D50 3.11184 0.00205 -0.00084 0.05216 0.05213 -3.11921 D51 1.07659 0.00126 0.00053 0.03387 0.03481 1.11140 D52 -1.02867 0.00389 0.00423 0.04662 0.05043 -0.97824 D53 -1.06449 0.00161 0.00909 0.02508 0.03454 -1.02995 D54 2.01609 0.00265 0.00791 0.09972 0.10677 2.12286 D55 3.11624 0.00077 0.00438 0.01629 0.02064 3.13688 D56 -0.08637 0.00180 0.00320 0.09093 0.09287 0.00650 D57 1.02205 -0.00107 -0.00076 -0.01833 -0.01884 1.00321 D58 -2.18056 -0.00004 -0.00194 0.05631 0.05339 -2.12717 D59 -1.04857 -0.00375 -0.00345 -0.02891 -0.03119 -1.07975 D60 1.11258 -0.00277 -0.00392 -0.05698 -0.06058 1.05200 D61 -3.12307 -0.00157 -0.00498 -0.04036 -0.04479 3.11532 D62 3.10441 -0.00207 0.00133 -0.00785 -0.00604 3.09837 D63 -1.01763 -0.00109 0.00087 -0.03593 -0.03544 -1.05306 D64 1.02990 0.00011 -0.00019 -0.01931 -0.01965 1.01025 D65 0.95727 -0.00410 -0.00143 -0.02860 -0.02939 0.92788 D66 3.11842 -0.00312 -0.00190 -0.05667 -0.05878 3.05964 D67 -1.11723 -0.00192 -0.00296 -0.04005 -0.04300 -1.16023 D68 1.04330 -0.00087 -0.01127 -0.01600 -0.02772 1.01557 D69 -2.06826 -0.00154 -0.01203 -0.06961 -0.08155 -2.14981 D70 3.11470 0.00037 0.00120 0.01153 0.01240 3.12710 D71 0.00314 -0.00029 0.00043 -0.04207 -0.04142 -0.03828 D72 -1.03634 0.00122 0.00738 0.03496 0.04251 -0.99383 D73 2.13529 0.00056 0.00662 -0.01864 -0.01131 2.12398 D74 0.05697 -0.00187 -0.00173 -0.02277 -0.02507 0.03190 D75 -2.08278 -0.00216 -0.00388 -0.01050 -0.01413 -2.09691 D76 2.10174 -0.00073 -0.00029 0.01071 0.01025 2.11199 D77 2.17804 0.00011 0.00175 -0.01429 -0.01345 2.16458 D78 0.03829 -0.00017 -0.00039 -0.00202 -0.00252 0.03577 D79 -2.06038 0.00125 0.00319 0.01919 0.02187 -2.03851 D80 -2.04014 0.00026 0.00232 -0.01262 -0.01086 -2.05100 D81 2.10330 -0.00003 0.00017 -0.00035 0.00007 2.10337 D82 0.00462 0.00140 0.00376 0.02085 0.02446 0.02908 D83 0.01233 0.00016 -0.00306 -0.00809 -0.01129 0.00104 D84 -3.06617 -0.00066 -0.00147 -0.08277 -0.08651 3.13050 D85 3.12276 0.00075 -0.00251 0.04651 0.04554 -3.11488 D86 0.04425 -0.00007 -0.00093 -0.02816 -0.02968 0.01457 Item Value Threshold Converged? Maximum Force 0.025008 0.000450 NO RMS Force 0.004071 0.000300 NO Maximum Displacement 0.185411 0.001800 NO RMS Displacement 0.043709 0.001200 NO Predicted change in Energy=-7.938789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.038744 1.445925 0.052115 2 8 0 0.560996 1.151170 -1.224657 3 6 0 -0.827529 1.015396 -1.186555 4 8 0 -1.361501 0.798665 -2.252896 5 8 0 2.237729 1.606427 0.131029 6 6 0 -0.086673 1.534552 1.048627 7 1 0 -0.113407 2.565442 1.478082 8 6 0 -1.348648 1.228360 0.205983 9 1 0 -2.058289 2.095554 0.204848 10 6 0 -2.040326 -0.004972 0.771207 11 1 0 -2.964918 -0.234721 0.184576 12 6 0 0.045451 0.521586 2.176933 13 1 0 0.929491 0.769322 2.817272 14 6 0 -1.059204 -1.183291 0.713052 15 1 0 -0.797411 -1.416714 -0.349700 16 1 0 -1.557571 -2.088455 1.143170 17 6 0 0.190569 -0.858217 1.526147 18 1 0 1.099378 -0.886457 0.876942 19 1 0 0.317884 -1.624301 2.335218 20 6 0 -1.243809 0.555419 2.945754 21 6 0 -2.330144 0.282783 2.217460 22 1 0 -3.363589 0.244043 2.578705 23 1 0 -1.223318 0.769395 4.020597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.394729 0.000000 3 C 2.280928 1.395668 0.000000 4 O 3.390161 2.208513 1.212098 0.000000 5 O 1.212252 2.203764 3.388385 4.392042 0.000000 6 C 1.505806 2.394635 2.411313 3.614798 2.499999 7 H 2.148057 3.124065 3.164317 4.312706 2.874387 8 C 2.402218 2.387348 1.502026 2.496174 3.607029 9 H 3.168116 3.129857 2.148841 2.864951 4.324404 10 C 3.478918 3.476639 2.518901 3.201849 4.616080 11 H 4.344125 4.042116 2.830411 3.095174 5.519079 12 C 2.521088 3.497567 3.509843 4.656144 3.188837 13 H 2.848828 4.076615 4.379304 5.563822 3.102923 14 C 3.427973 3.439400 2.914860 3.579998 4.357871 15 H 3.424562 3.033950 2.572236 2.974603 4.310749 16 H 4.519191 4.537632 3.948984 4.461745 5.392669 17 C 2.863780 3.426627 3.450464 4.408553 3.494522 18 H 2.474676 2.976323 3.404121 4.323361 2.840194 19 H 3.893389 4.520515 4.547841 5.453612 4.356817 20 C 3.791595 4.583074 4.178618 5.205668 4.598739 21 C 4.170255 4.578314 3.792347 4.603096 5.193332 22 H 5.216197 5.539929 4.604755 5.259309 6.262745 23 H 4.617734 5.553577 5.227964 6.275083 5.273349 6 7 8 9 10 6 C 0.000000 7 H 1.117086 0.000000 8 C 1.548026 2.220776 0.000000 9 H 2.216745 2.371600 1.120543 0.000000 10 C 2.502770 3.289334 1.522828 2.175614 0.000000 11 H 3.487292 4.200618 2.180228 2.500514 1.118835 12 C 1.522048 2.165866 2.515490 3.285151 2.569786 13 H 2.178594 2.471257 3.495636 4.184553 3.688595 14 C 2.906045 3.941168 2.481322 3.465151 1.534412 15 H 3.342221 4.434661 2.758453 3.772714 2.189586 16 H 3.911350 4.884315 3.453003 4.317071 2.170785 17 C 2.455653 3.437463 2.909609 3.940552 2.504966 18 H 2.701384 3.707806 3.303857 4.394879 3.262811 19 H 3.434724 4.298213 3.930476 4.901224 3.260293 20 C 2.428324 2.733508 2.823152 3.247762 2.382673 21 C 2.822457 3.266671 2.429710 2.722251 1.502813 22 H 3.839887 4.142940 3.264763 3.281326 2.253904 23 H 3.272619 3.304856 3.844170 4.125023 3.438849 11 12 13 14 15 11 H 0.000000 12 C 3.688335 0.000000 13 H 4.806830 1.119345 0.000000 14 C 2.193358 2.503960 3.492184 0.000000 15 H 2.525994 3.294131 4.217897 1.119135 0.000000 16 H 2.517113 3.232748 4.141858 1.119238 1.804920 17 C 3.485062 1.532461 2.204970 1.526017 2.192447 18 H 4.174043 2.187081 2.556433 2.185050 2.320265 19 H 4.163290 2.168894 2.517115 2.173081 2.914748 20 C 3.348230 1.501473 2.187577 2.835868 3.866342 21 C 2.191659 2.387912 3.349883 2.455180 3.439168 22 H 2.473865 3.443836 4.331671 3.290614 4.233077 23 H 4.330876 2.251729 2.466288 3.844447 4.905096 16 17 18 19 20 16 H 0.000000 17 C 2.171670 0.000000 18 H 2.928319 1.117228 0.000000 19 H 2.270187 1.121468 1.811550 0.000000 20 C 3.215249 2.463958 3.442312 2.750057 0.000000 21 C 2.715463 2.851980 3.863384 3.265408 1.335989 22 H 3.280703 3.867156 4.908371 4.135606 2.173741 23 H 4.069229 3.297041 4.244918 3.308411 1.096127 21 22 23 21 C 0.000000 22 H 1.095448 0.000000 23 H 2.170982 2.633593 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 -1.374566 -1.147046 -0.203002 2 8 0 -2.118413 -0.020061 0.146093 3 6 0 -1.409140 1.133591 -0.191407 4 8 0 -1.978373 2.180869 0.028509 5 8 0 -1.908456 -2.210617 0.027936 6 6 0 -0.064362 -0.760980 -0.836857 7 1 0 -0.031422 -1.161159 -1.879283 8 6 0 -0.087030 0.786713 -0.814131 9 1 0 -0.045966 1.210225 -1.850745 10 6 0 1.097586 1.292386 -0.001736 11 1 0 1.108198 2.411055 0.014324 12 6 0 1.139175 -1.276388 -0.060657 13 1 0 1.185711 -2.393369 -0.116513 14 6 0 0.984635 0.734587 1.423228 15 1 0 0.060689 1.125101 1.919500 16 1 0 1.862482 1.089948 2.019714 17 6 0 0.982258 -0.790933 1.384386 18 1 0 0.038966 -1.193246 1.827716 19 1 0 1.843319 -1.179943 1.988485 20 6 0 2.353337 -0.623890 -0.656038 21 6 0 2.334342 0.711660 -0.627546 22 1 0 3.117738 1.382208 -0.997226 23 1 0 3.164812 -1.250553 -1.043718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3072088 0.9152218 0.6825282 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 476.9865669621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition structures experiment\TDAC(iii)-exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.003407 0.010569 0.003059 Ang= 1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.158412475430 A.U. after 12 cycles NFock= 11 Conv=0.99D-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 -0.009070615 0.001339212 -0.002328005 2 8 0.001973485 -0.001000343 -0.004802517 3 6 0.006746828 0.004934710 0.006985894 4 8 -0.008932272 -0.004649469 -0.015939838 5 8 0.019056939 0.002237012 0.002910434 6 6 -0.000704401 0.008605619 -0.003861820 7 1 -0.000975933 0.003476143 -0.000174227 8 6 -0.001846588 0.006646417 0.003193173 9 1 -0.000225752 0.000993636 -0.000146426 10 6 -0.006420783 -0.007251326 -0.001488538 11 1 -0.000637145 -0.000248119 0.000292035 12 6 0.004280772 -0.003028464 0.003679478 13 1 0.000111159 -0.001451802 0.000052303 14 6 -0.000430376 -0.002193543 0.003189041 15 1 0.000231359 0.001235071 -0.000362007 16 1 -0.000912376 -0.000821975 -0.000716606 17 6 -0.003396490 -0.006728139 0.005689530 18 1 0.001622371 0.000308029 -0.000274707 19 1 0.001490458 0.000232135 -0.000891518 20 6 0.007057536 -0.000012054 0.010688375 21 6 -0.010273851 -0.002972951 -0.003860512 22 1 0.001337049 0.000074059 -0.000266298 23 1 -0.000081375 0.000276141 -0.001567242 ------------------------------------------------------------------- Cartesian Forces: Max 0.019056939 RMS 0.004935890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019334029 RMS 0.003205321 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 5 6 DE= -4.58D-03 DEPred=-7.94D-03 R= 5.77D-01 TightC=F SS= 1.41D+00 RLast= 4.54D-01 DXNew= 2.4000D+00 1.3613D+00 Trust test= 5.77D-01 RLast= 4.54D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00248 0.00370 0.00420 0.00577 Eigenvalues --- 0.00868 0.00900 0.01519 0.02211 0.02792 Eigenvalues --- 0.03212 0.04099 0.04411 0.04594 0.04788 Eigenvalues --- 0.04979 0.05012 0.05195 0.05549 0.05707 Eigenvalues --- 0.05964 0.06356 0.07622 0.07896 0.08189 Eigenvalues --- 0.08521 0.08813 0.08897 0.09471 0.10499 Eigenvalues --- 0.12084 0.15509 0.15823 0.16002 0.18969 Eigenvalues --- 0.20155 0.23701 0.24069 0.24537 0.24983 Eigenvalues --- 0.25542 0.26090 0.26570 0.27253 0.27641 Eigenvalues --- 0.28875 0.31947 0.36364 0.36953 0.37203 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37502 0.38380 0.39886 0.40913 Eigenvalues --- 0.48834 0.68310 0.91883 RFO step: Lambda=-2.27415607D-03 EMin= 2.33631479D-03 Quartic linear search produced a step of -0.25546. Iteration 1 RMS(Cart)= 0.02749962 RMS(Int)= 0.00050581 Iteration 2 RMS(Cart)= 0.00048971 RMS(Int)= 0.00022796 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00022796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63566 0.00606 0.00249 0.00550 0.00804 2.64370 R2 2.29082 0.01933 0.00678 0.01078 0.01756 2.30838 R3 2.84556 0.00778 0.01212 0.00124 0.01326 2.85882 R4 2.63743 0.00534 -0.00126 0.00932 0.00820 2.64563 R5 2.29053 0.01879 0.00653 0.01081 0.01734 2.30787 R6 2.83842 0.00908 0.01319 0.00779 0.02102 2.85944 R7 2.11099 0.00316 -0.00308 0.00945 0.00637 2.11736 R8 2.92535 0.00518 0.00495 -0.00093 0.00378 2.92913 R9 2.87625 0.01524 0.01167 0.02710 0.03852 2.91477 R10 2.11752 0.00091 -0.00066 0.00171 0.00105 2.11857 R11 2.87773 0.01293 0.00239 0.03026 0.03281 2.91053 R12 2.11429 0.00042 0.00093 -0.00099 -0.00007 2.11422 R13 2.89962 0.00253 -0.00201 0.00321 0.00128 2.90089 R14 2.83990 0.00137 0.01607 -0.01726 -0.00088 2.83903 R15 2.11526 -0.00020 0.00345 -0.00484 -0.00139 2.11387 R16 2.89593 0.00403 -0.00387 0.01424 0.01013 2.90606 R17 2.83737 0.00275 0.00852 -0.00753 0.00098 2.83836 R18 2.11486 0.00014 0.00446 -0.00417 0.00028 2.11514 R19 2.11505 0.00080 0.00133 0.00075 0.00209 2.11714 R20 2.88375 0.00344 0.00162 0.00079 0.00215 2.88590 R21 2.11125 0.00147 0.00188 0.00161 0.00349 2.11474 R22 2.11927 -0.00063 0.00104 -0.00192 -0.00088 2.11839 R23 2.52465 0.01003 0.01537 -0.00166 0.01408 2.53873 R24 2.07138 -0.00148 -0.00084 -0.00474 -0.00558 2.06580 R25 2.07010 -0.00135 -0.00151 -0.00378 -0.00529 2.06480 A1 2.01126 0.00227 0.00428 0.00426 0.00843 2.01969 A2 1.94147 -0.00095 0.00153 -0.00510 -0.00384 1.93763 A3 2.32998 -0.00130 -0.00570 0.00167 -0.00413 2.32586 A4 1.91384 0.00042 0.00061 -0.00108 -0.00029 1.91354 A5 2.01713 0.00081 0.00566 -0.00296 0.00262 2.01975 A6 1.93551 0.00029 0.00075 0.00307 0.00389 1.93940 A7 2.32971 -0.00108 -0.00622 0.00057 -0.00573 2.32398 A8 1.90352 -0.00138 0.00156 -0.00804 -0.00656 1.89696 A9 1.81049 0.00133 -0.00251 0.01071 0.00846 1.81896 A10 1.96767 0.00074 -0.00932 0.02261 0.01342 1.98108 A11 1.95227 0.00024 0.00370 -0.01617 -0.01260 1.93967 A12 1.90844 0.00128 0.01085 -0.00430 0.00638 1.91482 A13 1.92053 -0.00224 -0.00542 -0.00433 -0.00955 1.91098 A14 1.82334 -0.00109 -0.00090 -0.00711 -0.00821 1.81513 A15 1.90552 -0.00051 -0.00378 0.00209 -0.00171 1.90381 A16 1.96803 0.00099 -0.00908 0.02056 0.01147 1.97949 A17 1.94309 0.00049 -0.00656 0.00506 -0.00133 1.94177 A18 1.90544 0.00060 0.00492 0.00026 0.00551 1.91094 A19 1.91719 -0.00047 0.01409 -0.01965 -0.00569 1.91151 A20 1.92522 -0.00063 0.00088 0.00304 0.00398 1.92920 A21 1.89383 0.00174 0.02204 -0.01505 0.00756 1.90139 A22 1.86473 0.00069 -0.01082 0.01185 0.00062 1.86535 A23 1.92926 0.00067 -0.00289 0.00556 0.00276 1.93203 A24 1.96551 0.00002 0.00439 -0.00794 -0.00333 1.96217 A25 1.88265 -0.00245 -0.01351 0.00221 -0.01163 1.87102 A26 1.92340 -0.00073 -0.00558 0.01183 0.00644 1.92984 A27 1.86778 0.00279 0.02170 0.00439 0.02636 1.89414 A28 1.86507 0.00092 -0.00602 0.00450 -0.00178 1.86329 A29 1.94703 0.00002 -0.00180 -0.00737 -0.00953 1.93750 A30 1.96086 -0.00001 0.00078 -0.00155 -0.00064 1.96023 A31 1.89552 -0.00283 -0.00847 -0.01123 -0.01977 1.87575 A32 1.92382 -0.00092 -0.00492 -0.00345 -0.00862 1.91520 A33 1.89839 -0.00077 0.00044 -0.00191 -0.00162 1.89678 A34 1.91759 0.00174 0.00383 -0.00078 0.00357 1.92116 A35 1.87592 0.00035 -0.00158 0.00200 0.00054 1.87647 A36 1.93781 -0.00098 0.00095 -0.00935 -0.00846 1.92935 A37 1.90942 0.00055 0.00112 0.01384 0.01469 1.92410 A38 1.91827 -0.00006 -0.00079 0.00113 0.00046 1.91873 A39 1.92470 -0.00095 -0.00106 -0.01210 -0.01317 1.91153 A40 1.89593 0.00064 -0.00763 0.01774 0.00991 1.90584 A41 1.92965 -0.00001 0.00696 -0.01132 -0.00442 1.92523 A42 1.90907 0.00094 0.00124 0.01382 0.01496 1.92402 A43 1.88557 -0.00054 0.00084 -0.00864 -0.00762 1.87796 A44 1.99816 -0.00030 -0.00298 0.00080 -0.00175 1.99641 A45 2.08340 0.00015 0.00929 -0.00735 0.00187 2.08527 A46 2.20134 0.00016 -0.00635 0.00597 -0.00044 2.20090 A47 1.98983 -0.00027 -0.00353 0.00638 0.00267 1.99250 A48 2.08578 0.00033 0.01063 -0.01108 -0.00161 2.08418 A49 2.20751 -0.00006 -0.00753 0.00363 -0.00493 2.20258 D1 -3.12220 -0.00047 0.00338 -0.02903 -0.02582 3.13516 D2 -0.00904 -0.00004 0.00915 -0.00388 0.00518 -0.00386 D3 -2.06832 -0.00013 -0.00394 -0.00265 -0.00665 -2.07497 D4 0.01449 0.00021 -0.00025 -0.01950 -0.01987 -0.00538 D5 2.09152 -0.00128 -0.01254 -0.00654 -0.01909 2.07243 D6 1.03781 0.00049 0.00331 0.02873 0.03199 1.06981 D7 3.12063 0.00083 0.00699 0.01188 0.01877 3.13940 D8 -1.08552 -0.00066 -0.00529 0.02484 0.01955 -1.06597 D9 3.10284 0.00031 -0.00144 0.04272 0.04105 -3.13929 D10 -0.00077 -0.00014 -0.01455 0.02735 0.01280 0.01203 D11 0.00965 0.00026 0.01384 -0.03831 -0.02445 -0.01480 D12 2.08967 -0.00002 0.00400 -0.03525 -0.03122 2.05844 D13 -2.05735 -0.00031 0.01313 -0.04494 -0.03195 -2.08930 D14 -3.08472 -0.00037 -0.00231 -0.05734 -0.05966 3.13881 D15 -1.00471 -0.00064 -0.01216 -0.05427 -0.06643 -1.07114 D16 1.13146 -0.00093 -0.00302 -0.06396 -0.06715 1.06431 D17 -0.01389 -0.00026 -0.00767 0.03327 0.02548 0.01159 D18 -2.06831 0.00073 0.00038 0.03239 0.03284 -2.03548 D19 2.09527 0.00059 -0.01638 0.05357 0.03714 2.13241 D20 2.03524 -0.00101 -0.00551 0.02216 0.01652 2.05176 D21 -0.01918 -0.00002 0.00254 0.02128 0.02387 0.00469 D22 -2.13878 -0.00015 -0.01421 0.04246 0.02817 -2.11061 D23 -2.12300 -0.00077 0.00705 0.00272 0.00970 -2.11330 D24 2.10577 0.00022 0.01509 0.00184 0.01705 2.12282 D25 -0.01384 0.00009 -0.00166 0.02302 0.02135 0.00751 D26 1.17694 -0.00104 0.00813 -0.04048 -0.03199 1.14495 D27 -0.94311 -0.00237 -0.00005 -0.04115 -0.04093 -0.98404 D28 -2.97106 -0.00091 0.00234 -0.03254 -0.03007 -3.00112 D29 -0.94361 -0.00068 0.00495 -0.04232 -0.03730 -0.98091 D30 -3.06366 -0.00201 -0.00323 -0.04299 -0.04625 -3.10990 D31 1.19158 -0.00055 -0.00084 -0.03439 -0.03538 1.15620 D32 -3.09442 -0.00037 -0.00337 -0.01636 -0.01954 -3.11396 D33 1.06871 -0.00170 -0.01156 -0.01703 -0.02848 1.04023 D34 -0.95924 -0.00024 -0.00916 -0.00843 -0.01761 -0.97685 D35 -1.13793 0.00016 0.00503 -0.02167 -0.01656 -1.15449 D36 0.97781 0.00170 0.01711 -0.02252 -0.00578 0.97204 D37 3.00353 0.00008 0.00594 -0.02130 -0.01526 2.98827 D38 3.12691 0.00054 0.00845 -0.02513 -0.01673 3.11018 D39 -1.04053 0.00209 0.02052 -0.02598 -0.00595 -1.04648 D40 0.98519 0.00046 0.00935 -0.02476 -0.01543 0.96976 D41 0.99167 -0.00015 0.00377 -0.01900 -0.01499 0.97668 D42 3.10742 0.00139 0.01585 -0.01985 -0.00421 3.10321 D43 -1.15005 -0.00024 0.00467 -0.01863 -0.01369 -1.16374 D44 -1.10511 -0.00009 -0.02266 0.03626 0.01385 -1.09127 D45 3.12549 0.00047 -0.01823 0.03695 0.01906 -3.13864 D46 1.03586 -0.00077 -0.02222 0.02170 -0.00007 1.03578 D47 1.00814 0.00065 -0.00846 0.03382 0.02541 1.03354 D48 -1.04444 0.00121 -0.00403 0.03451 0.03062 -1.01382 D49 -3.13407 -0.00003 -0.00802 0.01926 0.01149 -3.12259 D50 -3.11921 -0.00052 -0.01332 0.02896 0.01537 -3.10384 D51 1.11140 0.00004 -0.00889 0.02965 0.02058 1.13197 D52 -0.97824 -0.00119 -0.01288 0.01440 0.00145 -0.97679 D53 -1.02995 -0.00048 -0.00882 0.00769 -0.00118 -1.03113 D54 2.12286 -0.00047 -0.02727 0.10385 0.07691 2.19976 D55 3.13688 -0.00016 -0.00527 0.00079 -0.00452 3.13236 D56 0.00650 -0.00015 -0.02372 0.09694 0.07357 0.08007 D57 1.00321 0.00068 0.00481 -0.00265 0.00212 1.00533 D58 -2.12717 0.00069 -0.01364 0.09351 0.08021 -2.04696 D59 -1.07975 0.00094 0.00797 0.00975 0.01762 -1.06213 D60 1.05200 0.00026 0.01548 -0.01168 0.00385 1.05586 D61 3.11532 -0.00056 0.01144 -0.01855 -0.00714 3.10818 D62 3.09837 0.00004 0.00154 -0.00322 -0.00162 3.09675 D63 -1.05306 -0.00064 0.00905 -0.02465 -0.01539 -1.06845 D64 1.01025 -0.00146 0.00502 -0.03152 -0.02639 0.98387 D65 0.92788 0.00204 0.00751 0.01170 0.01897 0.94685 D66 3.05964 0.00136 0.01502 -0.00973 0.00520 3.06484 D67 -1.16023 0.00054 0.01098 -0.01660 -0.00580 -1.16603 D68 1.01557 0.00080 0.00708 -0.00291 0.00426 1.01983 D69 -2.14981 0.00111 0.02083 -0.02763 -0.00681 -2.15661 D70 3.12710 0.00050 -0.00317 0.01376 0.01066 3.13776 D71 -0.03828 0.00081 0.01058 -0.01096 -0.00040 -0.03868 D72 -0.99383 -0.00152 -0.01086 -0.00481 -0.01572 -1.00955 D73 2.12398 -0.00121 0.00289 -0.02953 -0.02678 2.09720 D74 0.03190 -0.00070 0.00640 -0.01803 -0.01155 0.02035 D75 -2.09691 0.00054 0.00361 0.00390 0.00750 -2.08941 D76 2.11199 0.00062 -0.00262 0.01281 0.01029 2.12227 D77 2.16458 -0.00133 0.00344 -0.02917 -0.02561 2.13898 D78 0.03577 -0.00010 0.00064 -0.00724 -0.00656 0.02922 D79 -2.03851 -0.00001 -0.00559 0.00167 -0.00377 -2.04228 D80 -2.05100 -0.00115 0.00277 -0.02369 -0.02092 -2.07193 D81 2.10337 0.00009 -0.00002 -0.00177 -0.00187 2.10150 D82 0.02908 0.00017 -0.00625 0.00714 0.00091 0.03000 D83 0.00104 0.00019 0.00288 0.00420 0.00715 0.00819 D84 3.13050 0.00018 0.02210 -0.10000 -0.07714 3.05337 D85 -3.11488 -0.00015 -0.01163 0.03109 0.01903 -3.09585 D86 0.01457 -0.00015 0.00758 -0.07310 -0.06525 -0.05068 Item Value Threshold Converged? Maximum Force 0.019334 0.000450 NO RMS Force 0.003205 0.000300 NO Maximum Displacement 0.131815 0.001800 NO RMS Displacement 0.027512 0.001200 NO Predicted change in Energy=-1.818538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054446 1.506047 0.038314 2 8 0 0.583745 1.198717 -1.242760 3 6 0 -0.804628 1.022783 -1.204241 4 8 0 -1.333666 0.746415 -2.269720 5 8 0 2.260348 1.676180 0.133325 6 6 0 -0.081062 1.552824 1.036844 7 1 0 -0.134016 2.583865 1.472245 8 6 0 -1.342731 1.236721 0.193719 9 1 0 -2.053022 2.104052 0.184260 10 6 0 -2.050906 -0.002156 0.773248 11 1 0 -2.983084 -0.226846 0.196819 12 6 0 0.053472 0.515640 2.170530 13 1 0 0.943534 0.743878 2.808483 14 6 0 -1.085016 -1.194462 0.729023 15 1 0 -0.817696 -1.425070 -0.333125 16 1 0 -1.605439 -2.093539 1.148530 17 6 0 0.169728 -0.883019 1.541933 18 1 0 1.076665 -0.924770 0.887679 19 1 0 0.303309 -1.642754 2.355324 20 6 0 -1.230833 0.555166 2.948339 21 6 0 -2.328595 0.291248 2.220263 22 1 0 -3.347657 0.192452 2.601878 23 1 0 -1.202991 0.753536 4.023003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398986 0.000000 3 C 2.287716 1.400005 0.000000 4 O 3.406925 2.221640 1.221272 0.000000 5 O 1.221545 2.220941 3.407358 4.422219 0.000000 6 C 1.512821 2.400823 2.413908 3.626661 2.512720 7 H 2.151812 3.131305 3.170217 4.337936 2.889563 8 C 2.417260 2.403378 1.513148 2.511775 3.630282 9 H 3.167849 3.131861 2.157676 2.895284 4.334839 10 C 3.529591 3.528140 2.552288 3.214723 4.670462 11 H 4.396555 4.102059 2.875798 3.122761 5.578451 12 C 2.555230 3.521127 3.518893 4.657599 3.219838 13 H 2.875246 4.092542 4.385865 5.565410 3.124044 14 C 3.513848 3.521364 2.955047 3.580683 4.448247 15 H 3.497761 3.110584 2.598269 2.954991 4.394279 16 H 4.611354 4.620579 3.986012 4.452374 5.494154 17 C 2.958248 3.501364 3.481799 4.409529 3.592265 18 H 2.575031 3.048104 3.421747 4.309492 2.955519 19 H 3.980916 4.593345 4.582916 5.457000 4.447764 20 C 3.820330 4.612175 4.200504 5.222575 4.622696 21 C 4.204950 4.614949 3.819012 4.621365 5.227977 22 H 5.260790 5.590146 4.652203 5.300519 6.304357 23 H 4.641125 5.578429 5.249311 6.294083 5.289194 6 7 8 9 10 6 C 0.000000 7 H 1.120457 0.000000 8 C 1.550029 2.215946 0.000000 9 H 2.217967 2.360447 1.121100 0.000000 10 C 2.523436 3.294020 1.540189 2.187012 0.000000 11 H 3.506366 4.200476 2.198362 2.509633 1.118800 12 C 1.542431 2.190961 2.525297 3.302369 2.578549 13 H 2.200658 2.516385 3.508118 4.209034 3.696677 14 C 2.941132 3.966426 2.502723 3.480517 1.535087 15 H 3.359657 4.449533 2.763759 3.774708 2.183931 16 H 3.953753 4.914060 3.474380 4.330118 2.170982 17 C 2.500268 3.480862 2.932322 3.963141 2.509584 18 H 2.738804 3.757390 3.317695 4.411746 3.262822 19 H 3.478196 4.339976 3.958960 4.929947 3.276714 20 C 2.443585 2.738153 2.839889 3.273404 2.390428 21 C 2.836100 3.260644 2.443917 2.739984 1.502348 22 H 3.869185 4.162021 3.302947 3.342929 2.250183 23 H 3.288576 3.316501 3.862177 4.157210 3.442518 11 12 13 14 15 11 H 0.000000 12 C 3.696957 0.000000 13 H 4.814709 1.118609 0.000000 14 C 2.195947 2.509690 3.492325 0.000000 15 H 2.530907 3.285358 4.204280 1.119285 0.000000 16 H 2.507629 3.256422 4.159765 1.120342 1.806292 17 C 3.490003 1.537822 2.202208 1.527155 2.187389 18 H 4.176835 2.183440 2.547861 2.184209 2.308521 19 H 4.179033 2.180650 2.512221 2.184781 2.920924 20 C 3.354518 1.501995 2.187017 2.829809 3.854870 21 C 2.188859 2.393129 3.355250 2.444917 3.427587 22 H 2.468406 3.443573 4.331406 3.248178 4.198967 23 H 4.332385 2.250988 2.466317 3.828696 4.885757 16 17 18 19 20 16 H 0.000000 17 C 2.184341 0.000000 18 H 2.937303 1.119073 0.000000 19 H 2.302798 1.121002 1.807640 0.000000 20 C 3.224171 2.451107 3.429442 2.745198 0.000000 21 C 2.712706 2.842649 3.853605 3.268872 1.343439 22 H 3.220760 3.827809 4.874555 4.093694 2.175441 23 H 4.065758 3.273893 4.224191 3.285163 1.093173 21 22 23 21 C 0.000000 22 H 1.092648 0.000000 23 H 2.174986 2.633250 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 -1.429205 -1.137587 -0.198565 2 8 0 -2.149413 0.012225 0.142605 3 6 0 -1.407958 1.150030 -0.197482 4 8 0 -1.935484 2.221857 0.056309 5 8 0 -1.974297 -2.200191 0.058177 6 6 0 -0.098685 -0.779106 -0.822933 7 1 0 -0.068661 -1.190162 -1.864833 8 6 0 -0.088178 0.770854 -0.833109 9 1 0 -0.057571 1.170209 -1.880222 10 6 0 1.136754 1.281553 -0.051503 11 1 0 1.179449 2.399283 -0.075390 12 6 0 1.115100 -1.296761 -0.024274 13 1 0 1.141114 -2.415056 -0.029547 14 6 0 1.052933 0.772597 1.394329 15 1 0 0.139575 1.189243 1.889287 16 1 0 1.944057 1.149055 1.959434 17 6 0 1.022604 -0.754158 1.411666 18 1 0 0.078274 -1.118464 1.888999 19 1 0 1.881395 -1.152286 2.012181 20 6 0 2.337732 -0.694933 -0.655907 21 6 0 2.347600 0.648321 -0.675940 22 1 0 3.169756 1.282597 -1.015987 23 1 0 3.133986 -1.350409 -1.018340 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2948835 0.8992704 0.6718514 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 474.9285463817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition structures experiment\TDAC(iii)-exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 0.009764 -0.005419 0.009233 Ang= 1.66 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) = -0.159521575633 A.U. after 12 cycles NFock= 11 Conv=0.94D-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 0.001635057 -0.003021808 0.001357174 2 8 -0.001665057 0.001095325 0.000742810 3 6 -0.000895468 -0.001343186 -0.000535773 4 8 0.001718268 0.001012505 0.002908354 5 8 -0.004047170 0.000213341 -0.000470836 6 6 0.000523071 -0.001637791 0.001532927 7 1 -0.000001895 -0.000007948 0.000541016 8 6 0.000661287 -0.002701665 0.000469824 9 1 0.000240073 -0.000253050 -0.000308651 10 6 0.000877483 0.002389953 -0.003675068 11 1 0.000508535 0.000605890 -0.000337038 12 6 0.001615253 0.001802206 -0.004439325 13 1 0.000040643 0.000051945 -0.001053526 14 6 0.000579187 -0.000061922 0.001480247 15 1 0.000143292 0.000547633 -0.000566785 16 1 0.000463912 0.000153768 -0.000249844 17 6 -0.001969448 0.000642214 0.000919095 18 1 0.000740438 0.000397620 -0.000231735 19 1 -0.000150549 0.001131112 -0.000734188 20 6 -0.000214711 -0.000028123 0.001365654 21 6 0.000276755 -0.004640178 0.001268743 22 1 -0.000798235 0.002856247 -0.000034061 23 1 -0.000280723 0.000795913 0.000050987 ------------------------------------------------------------------- Cartesian Forces: Max 0.004640178 RMS 0.001509278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005231756 RMS 0.000892777 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -1.11D-03 DEPred=-1.82D-03 R= 6.10D-01 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 2.4000D+00 8.5196D-01 Trust test= 6.10D-01 RLast= 2.84D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00302 0.00414 0.00447 0.00608 Eigenvalues --- 0.00832 0.00906 0.01506 0.02158 0.02760 Eigenvalues --- 0.03157 0.04103 0.04425 0.04553 0.04771 Eigenvalues --- 0.04980 0.05102 0.05198 0.05573 0.05722 Eigenvalues --- 0.05963 0.06263 0.07611 0.07947 0.08212 Eigenvalues --- 0.08563 0.08826 0.08934 0.09431 0.10448 Eigenvalues --- 0.12111 0.15433 0.15879 0.16059 0.18898 Eigenvalues --- 0.20245 0.23727 0.24099 0.24586 0.24971 Eigenvalues --- 0.25502 0.26095 0.26552 0.27549 0.27967 Eigenvalues --- 0.28879 0.34138 0.36335 0.36717 0.37220 Eigenvalues --- 0.37224 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37277 0.37564 0.39680 0.39962 0.40956 Eigenvalues --- 0.49230 0.68515 0.94856 RFO step: Lambda=-1.01929144D-03 EMin= 2.35336182D-03 Quartic linear search produced a step of -0.26574. Iteration 1 RMS(Cart)= 0.02732929 RMS(Int)= 0.00235661 Iteration 2 RMS(Cart)= 0.00187953 RMS(Int)= 0.00103345 Iteration 3 RMS(Cart)= 0.00000303 RMS(Int)= 0.00103345 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64370 -0.00119 -0.00214 0.00268 0.00045 2.64415 R2 2.30838 -0.00400 -0.00467 0.00524 0.00057 2.30896 R3 2.85882 -0.00258 -0.00352 -0.00242 -0.00591 2.85290 R4 2.64563 -0.00210 -0.00218 0.00329 0.00101 2.64664 R5 2.30787 -0.00351 -0.00461 0.00622 0.00162 2.30949 R6 2.85944 -0.00249 -0.00559 0.00169 -0.00387 2.85557 R7 2.11736 0.00020 -0.00169 0.00625 0.00455 2.12191 R8 2.92913 -0.00096 -0.00101 -0.00359 -0.00492 2.92421 R9 2.91477 -0.00523 -0.01024 0.00741 -0.00312 2.91165 R10 2.11857 -0.00035 -0.00028 0.00015 -0.00013 2.11844 R11 2.91053 -0.00409 -0.00872 0.01265 0.00394 2.91447 R12 2.11422 -0.00037 0.00002 -0.00158 -0.00156 2.11266 R13 2.90089 -0.00034 -0.00034 0.00100 0.00064 2.90153 R14 2.83903 0.00137 0.00023 -0.00664 -0.00515 2.83387 R15 2.11387 -0.00056 0.00037 -0.00429 -0.00392 2.10995 R16 2.90606 -0.00208 -0.00269 0.00476 0.00172 2.90778 R17 2.83836 0.00125 -0.00026 -0.00086 -0.00156 2.83680 R18 2.11514 0.00046 -0.00008 -0.00190 -0.00197 2.11317 R19 2.11714 -0.00043 -0.00055 -0.00042 -0.00098 2.11616 R20 2.88590 -0.00086 -0.00057 -0.00143 -0.00254 2.88336 R21 2.11474 0.00072 -0.00093 0.00229 0.00137 2.11611 R22 2.11839 -0.00132 0.00023 -0.00391 -0.00367 2.11472 R23 2.53873 0.00060 -0.00374 0.00103 -0.00173 2.53700 R24 2.06580 0.00019 0.00148 -0.00349 -0.00201 2.06379 R25 2.06480 0.00047 0.00141 -0.00240 -0.00099 2.06381 A1 2.01969 -0.00014 -0.00224 0.00372 0.00111 2.02080 A2 1.93763 0.00026 0.00102 -0.00296 -0.00233 1.93530 A3 2.32586 -0.00011 0.00110 -0.00064 0.00009 2.32595 A4 1.91354 -0.00005 0.00008 -0.00127 -0.00141 1.91213 A5 2.01975 -0.00029 -0.00070 -0.00127 -0.00199 2.01776 A6 1.93940 0.00001 -0.00103 0.00145 0.00035 1.93975 A7 2.32398 0.00028 0.00152 -0.00033 0.00117 2.32515 A8 1.89696 0.00063 0.00174 -0.00126 0.00045 1.89741 A9 1.81896 -0.00044 -0.00225 0.00607 0.00402 1.82298 A10 1.98108 -0.00084 -0.00357 0.00673 0.00296 1.98404 A11 1.93967 0.00005 0.00335 -0.00738 -0.00405 1.93562 A12 1.91482 -0.00021 -0.00170 -0.00040 -0.00187 1.91295 A13 1.91098 0.00080 0.00254 -0.00381 -0.00143 1.90955 A14 1.81513 0.00023 0.00218 -0.00368 -0.00170 1.81342 A15 1.90381 0.00004 0.00045 -0.00195 -0.00149 1.90232 A16 1.97949 -0.00069 -0.00305 0.00911 0.00618 1.98567 A17 1.94177 -0.00014 0.00035 0.00214 0.00269 1.94446 A18 1.91094 0.00040 -0.00146 0.00519 0.00374 1.91469 A19 1.91151 0.00015 0.00151 -0.01019 -0.00881 1.90270 A20 1.92920 -0.00003 -0.00106 -0.00230 -0.00338 1.92582 A21 1.90139 -0.00088 -0.00201 -0.00840 -0.01065 1.89074 A22 1.86535 -0.00001 -0.00017 0.00451 0.00483 1.87017 A23 1.93203 0.00054 -0.00073 0.00898 0.00813 1.94015 A24 1.96217 0.00003 0.00089 -0.00032 -0.00011 1.96206 A25 1.87102 0.00032 0.00309 -0.00298 0.00074 1.87176 A26 1.92984 -0.00004 -0.00171 0.00204 0.00021 1.93004 A27 1.89414 -0.00066 -0.00700 0.00410 -0.00262 1.89152 A28 1.86329 0.00005 0.00047 0.00047 0.00085 1.86414 A29 1.93750 0.00007 0.00253 -0.00523 -0.00278 1.93472 A30 1.96023 0.00005 0.00017 0.00399 0.00425 1.96448 A31 1.87575 0.00051 0.00525 -0.00527 0.00000 1.87575 A32 1.91520 -0.00021 0.00229 -0.00429 -0.00190 1.91330 A33 1.89678 0.00036 0.00043 0.00053 0.00079 1.89757 A34 1.92116 -0.00030 -0.00095 -0.00036 -0.00117 1.91999 A35 1.87647 0.00006 -0.00014 0.00280 0.00268 1.87914 A36 1.92935 -0.00012 0.00225 -0.00766 -0.00564 1.92371 A37 1.92410 0.00022 -0.00390 0.00914 0.00538 1.92949 A38 1.91873 0.00064 -0.00012 0.00288 0.00253 1.92125 A39 1.91153 -0.00063 0.00350 -0.01298 -0.00956 1.90197 A40 1.90584 -0.00024 -0.00263 0.01100 0.00854 1.91439 A41 1.92523 -0.00016 0.00117 -0.00613 -0.00480 1.92043 A42 1.92402 0.00019 -0.00397 0.01051 0.00646 1.93049 A43 1.87796 0.00018 0.00202 -0.00540 -0.00339 1.87456 A44 1.99641 -0.00056 0.00047 -0.00158 0.00027 1.99668 A45 2.08527 0.00052 -0.00050 0.00004 -0.00284 2.08243 A46 2.20090 0.00006 0.00012 0.00429 0.00201 2.20291 A47 1.99250 -0.00038 -0.00071 0.00512 0.00213 1.99463 A48 2.08418 0.00064 0.00043 0.00370 -0.00429 2.07988 A49 2.20258 -0.00013 0.00131 0.00710 -0.00007 2.20251 D1 3.13516 0.00023 0.00686 0.00173 0.00865 -3.13937 D2 -0.00386 -0.00045 -0.00138 -0.03683 -0.03819 -0.04205 D3 -2.07497 0.00030 0.00177 0.02499 0.02674 -2.04823 D4 -0.00538 0.00043 0.00528 0.01904 0.02438 0.01900 D5 2.07243 0.00067 0.00507 0.02187 0.02681 2.09924 D6 1.06981 -0.00055 -0.00850 -0.02273 -0.03120 1.03861 D7 3.13940 -0.00042 -0.00499 -0.02868 -0.03356 3.10584 D8 -1.06597 -0.00018 -0.00520 -0.02585 -0.03113 -1.09710 D9 -3.13929 0.00008 -0.01091 0.02677 0.01589 -3.12340 D10 0.01203 0.00028 -0.00340 0.03992 0.03657 0.04860 D11 -0.01480 -0.00001 0.00650 -0.02652 -0.02008 -0.03488 D12 2.05844 -0.00003 0.00830 -0.02692 -0.01857 2.03987 D13 -2.08930 -0.00028 0.00849 -0.03523 -0.02678 -2.11608 D14 3.13881 0.00024 0.01585 -0.01028 0.00554 -3.13884 D15 -1.07114 0.00022 0.01765 -0.01068 0.00705 -1.06409 D16 1.06431 -0.00003 0.01785 -0.01899 -0.00117 1.06314 D17 0.01159 -0.00024 -0.00677 0.00431 -0.00247 0.00913 D18 -2.03548 -0.00035 -0.00873 0.00765 -0.00104 -2.03651 D19 2.13241 -0.00071 -0.00987 0.01557 0.00576 2.13816 D20 2.05176 0.00028 -0.00439 0.00270 -0.00163 2.05013 D21 0.00469 0.00017 -0.00634 0.00604 -0.00020 0.00449 D22 -2.11061 -0.00019 -0.00749 0.01396 0.00659 -2.10402 D23 -2.11330 0.00059 -0.00258 -0.00514 -0.00753 -2.12083 D24 2.12282 0.00048 -0.00453 -0.00180 -0.00610 2.11671 D25 0.00751 0.00012 -0.00567 0.00612 0.00069 0.00820 D26 1.14495 0.00007 0.00850 -0.01944 -0.01100 1.13396 D27 -0.98404 0.00043 0.01088 -0.01691 -0.00598 -0.99002 D28 -3.00112 0.00014 0.00799 -0.01304 -0.00512 -3.00624 D29 -0.98091 -0.00002 0.00991 -0.02217 -0.01224 -0.99315 D30 -3.10990 0.00035 0.01229 -0.01964 -0.00723 -3.11713 D31 1.15620 0.00005 0.00940 -0.01577 -0.00637 1.14983 D32 -3.11396 -0.00047 0.00519 -0.01029 -0.00511 -3.11908 D33 1.04023 -0.00010 0.00757 -0.00776 -0.00010 1.04013 D34 -0.97685 -0.00040 0.00468 -0.00389 0.00076 -0.97609 D35 -1.15449 0.00016 0.00440 -0.00675 -0.00226 -1.15675 D36 0.97204 0.00023 0.00154 -0.00255 -0.00122 0.97081 D37 2.98827 0.00015 0.00406 -0.00787 -0.00317 2.98510 D38 3.11018 0.00002 0.00444 -0.01101 -0.00634 3.10384 D39 -1.04648 0.00009 0.00158 -0.00681 -0.00530 -1.05177 D40 0.96976 0.00002 0.00410 -0.01213 -0.00725 0.96251 D41 0.97668 -0.00016 0.00398 -0.01046 -0.00641 0.97027 D42 3.10321 -0.00009 0.00112 -0.00625 -0.00537 3.09783 D43 -1.16374 -0.00017 0.00364 -0.01157 -0.00732 -1.17107 D44 -1.09127 0.00005 -0.00368 0.02188 0.01846 -1.07280 D45 -3.13864 -0.00012 -0.00506 0.02063 0.01586 -3.12277 D46 1.03578 -0.00043 0.00002 0.00930 0.00947 1.04525 D47 1.03354 -0.00022 -0.00675 0.01922 0.01241 1.04595 D48 -1.01382 -0.00039 -0.00814 0.01798 0.00981 -1.00402 D49 -3.12259 -0.00070 -0.00305 0.00664 0.00341 -3.11918 D50 -3.10384 0.00035 -0.00408 0.02240 0.01779 -3.08605 D51 1.13197 0.00018 -0.00547 0.02115 0.01519 1.14716 D52 -0.97679 -0.00013 -0.00038 0.00982 0.00879 -0.96800 D53 -1.03113 0.00072 0.00031 0.01893 0.01897 -1.01216 D54 2.19976 -0.00068 -0.02044 -0.16182 -0.18207 2.01769 D55 3.13236 0.00075 0.00120 0.01896 0.02000 -3.13082 D56 0.08007 -0.00065 -0.01955 -0.16179 -0.18104 -0.10097 D57 1.00533 -0.00015 -0.00056 0.00998 0.00941 1.01474 D58 -2.04696 -0.00155 -0.02131 -0.17077 -0.19164 -2.23860 D59 -1.06213 0.00028 -0.00468 0.00966 0.00485 -1.05728 D60 1.05586 0.00009 -0.00102 -0.00442 -0.00557 1.05029 D61 3.10818 -0.00020 0.00190 -0.01206 -0.01027 3.09791 D62 3.09675 0.00072 0.00043 0.00773 0.00805 3.10480 D63 -1.06845 0.00053 0.00409 -0.00636 -0.00237 -1.07082 D64 0.98387 0.00024 0.00701 -0.01400 -0.00707 0.97680 D65 0.94685 0.00027 -0.00504 0.00956 0.00452 0.95138 D66 3.06484 0.00008 -0.00138 -0.00453 -0.00590 3.05894 D67 -1.16603 -0.00022 0.00154 -0.01216 -0.01060 -1.17663 D68 1.01983 -0.00022 -0.00113 0.01150 0.01047 1.03030 D69 -2.15661 0.00032 0.00181 0.09205 0.09388 -2.06273 D70 3.13776 -0.00021 -0.00283 0.01674 0.01388 -3.13155 D71 -0.03868 0.00033 0.00011 0.09729 0.09728 0.05860 D72 -1.00955 0.00027 0.00418 0.00910 0.01308 -0.99647 D73 2.09720 0.00081 0.00712 0.08965 0.09649 2.19369 D74 0.02035 -0.00002 0.00307 -0.01538 -0.01256 0.00779 D75 -2.08941 0.00045 -0.00199 0.00287 0.00077 -2.08864 D76 2.12227 0.00022 -0.00273 0.00681 0.00394 2.12621 D77 2.13898 -0.00056 0.00680 -0.02602 -0.01937 2.11961 D78 0.02922 -0.00009 0.00174 -0.00777 -0.00604 0.02317 D79 -2.04228 -0.00033 0.00100 -0.00383 -0.00287 -2.04516 D80 -2.07193 -0.00041 0.00556 -0.02160 -0.01621 -2.08814 D81 2.10150 0.00006 0.00050 -0.00334 -0.00288 2.09861 D82 0.03000 -0.00018 -0.00024 0.00059 0.00028 0.03028 D83 0.00819 -0.00018 -0.00190 -0.01486 -0.01670 -0.00851 D84 3.05337 0.00138 0.02050 0.18008 0.20067 -3.02915 D85 -3.09585 -0.00077 -0.00506 -0.10154 -0.10673 3.08060 D86 -0.05068 0.00079 0.01734 0.09340 0.11063 0.05996 Item Value Threshold Converged? Maximum Force 0.005232 0.000450 NO RMS Force 0.000893 0.000300 NO Maximum Displacement 0.250264 0.001800 NO RMS Displacement 0.027314 0.001200 NO Predicted change in Energy=-7.389427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.051338 1.501645 0.046609 2 8 0 0.576479 1.228098 -1.240831 3 6 0 -0.807300 1.016958 -1.195112 4 8 0 -1.336221 0.748152 -2.263559 5 8 0 2.252276 1.707542 0.137517 6 6 0 -0.082884 1.537168 1.042323 7 1 0 -0.144421 2.568688 1.481648 8 6 0 -1.343385 1.218332 0.203276 9 1 0 -2.060538 2.079948 0.198558 10 6 0 -2.052860 -0.022867 0.781788 11 1 0 -2.986994 -0.239658 0.207109 12 6 0 0.054562 0.500647 2.174017 13 1 0 0.946379 0.726276 2.806794 14 6 0 -1.078076 -1.207697 0.722601 15 1 0 -0.802412 -1.414447 -0.341226 16 1 0 -1.593536 -2.117592 1.123100 17 6 0 0.171939 -0.896656 1.540412 18 1 0 1.077413 -0.923039 0.882106 19 1 0 0.318743 -1.663138 2.342440 20 6 0 -1.228110 0.535956 2.953125 21 6 0 -2.324280 0.257592 2.229731 22 1 0 -3.358500 0.324886 2.574103 23 1 0 -1.205709 0.820116 4.007380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.399222 0.000000 3 C 2.287210 1.400541 0.000000 4 O 3.406621 2.221428 1.222127 0.000000 5 O 1.221847 2.222163 3.407905 4.422998 0.000000 6 C 1.509692 2.396472 2.408633 3.622466 2.510115 7 H 2.151223 3.119098 3.164225 4.331434 2.879656 8 C 2.416507 2.402377 1.511101 2.511254 3.629384 9 H 3.168800 3.122714 2.154731 2.891425 4.329293 10 C 3.535629 3.545324 2.557496 3.222139 4.684399 11 H 4.400685 4.116938 2.880342 3.131297 5.589847 12 C 2.553708 3.530265 3.515738 4.656997 3.230151 13 H 2.868943 4.095354 4.378942 5.560506 3.129423 14 C 3.511681 3.539169 2.949582 3.578986 4.464547 15 H 3.477124 3.113466 2.576989 2.942303 4.393987 16 H 4.610104 4.635814 3.977144 4.443890 5.513011 17 C 2.959162 3.523287 3.479069 4.410232 3.616319 18 H 2.564727 3.063526 3.410362 4.302757 2.975680 19 H 3.977862 4.611454 4.578772 5.456047 4.467854 20 C 3.817889 4.617886 4.197179 5.222118 4.627456 21 C 4.208145 4.626131 3.821964 4.626723 5.236848 22 H 5.217247 5.554600 4.603755 5.260394 6.271324 23 H 4.609387 5.557551 5.221436 6.272711 5.265076 6 7 8 9 10 6 C 0.000000 7 H 1.122866 0.000000 8 C 1.547423 2.212512 0.000000 9 H 2.217580 2.357263 1.121032 0.000000 10 C 2.526339 3.293646 1.542273 2.182211 0.000000 11 H 3.505503 4.194220 2.197090 2.497792 1.117972 12 C 1.540778 2.189923 2.520545 3.297010 2.579457 13 H 2.197791 2.518003 3.501920 4.204387 3.695578 14 C 2.937160 3.963452 2.495136 3.471089 1.535425 15 H 3.338256 4.429581 2.742382 3.753004 2.182034 16 H 3.955484 4.918303 3.469444 4.323448 2.171484 17 C 2.497304 3.480252 2.925289 3.955338 2.507738 18 H 2.724808 3.747598 3.302505 4.396806 3.258678 19 H 3.477580 4.343252 3.954941 4.926246 3.278814 20 C 2.442362 2.733428 2.835595 3.265652 2.388975 21 C 2.840969 3.263829 2.447794 2.741569 1.499622 22 H 3.813874 4.069203 3.237246 3.226168 2.244554 23 H 3.250610 3.250101 3.827367 4.101833 3.439874 11 12 13 14 15 11 H 0.000000 12 C 3.697005 0.000000 13 H 4.812777 1.116536 0.000000 14 C 2.201546 2.511557 3.490348 0.000000 15 H 2.540315 3.275430 4.189391 1.118242 0.000000 16 H 2.511454 3.267388 4.168162 1.119824 1.806804 17 C 3.491162 1.538730 2.199407 1.525811 2.181291 18 H 4.176367 2.177645 2.538077 2.180047 2.296032 19 H 4.184953 2.186350 2.513733 2.186871 2.919058 20 C 3.351993 1.501168 2.187702 2.835149 3.852018 21 C 2.185737 2.391876 3.354084 2.443673 3.423685 22 H 2.461582 3.440924 4.329809 3.313187 4.249472 23 H 4.328760 2.247568 2.466109 3.862394 4.905741 16 17 18 19 20 16 H 0.000000 17 C 2.186718 0.000000 18 H 2.935813 1.119797 0.000000 19 H 2.313034 1.119059 1.804411 0.000000 20 C 3.244047 2.451178 3.425379 2.757119 0.000000 21 C 2.720316 2.835236 3.844671 3.269171 1.342525 22 H 3.344579 3.876169 4.908920 4.186649 2.174113 23 H 4.135167 3.306229 4.244829 3.355970 1.092109 21 22 23 21 C 0.000000 22 H 1.092123 0.000000 23 H 2.174321 2.633258 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 -1.429589 -1.134347 -0.182910 2 8 0 -2.158204 0.019652 0.125679 3 6 0 -1.399330 1.152637 -0.193646 4 8 0 -1.926327 2.227700 0.051526 5 8 0 -1.989948 -2.194841 0.050030 6 6 0 -0.101355 -0.781220 -0.807623 7 1 0 -0.073268 -1.193626 -1.851635 8 6 0 -0.081764 0.765987 -0.824476 9 1 0 -0.048278 1.163415 -1.872160 10 6 0 1.151165 1.278836 -0.052803 11 1 0 1.197211 2.395186 -0.091582 12 6 0 1.113134 -1.300048 -0.014004 13 1 0 1.131058 -2.416430 -0.009167 14 6 0 1.057098 0.777910 1.395559 15 1 0 0.135265 1.189753 1.876260 16 1 0 1.939585 1.163218 1.967189 17 6 0 1.027870 -0.747433 1.419536 18 1 0 0.077807 -1.105507 1.891880 19 1 0 1.876487 -1.148125 2.029115 20 6 0 2.335026 -0.707286 -0.653628 21 6 0 2.357534 0.634969 -0.668411 22 1 0 3.098684 1.262089 -1.168560 23 1 0 3.082549 -1.370085 -1.094773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2950997 0.8977670 0.6710393 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 474.9314023867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition structures experiment\TDAC(iii)-exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001693 -0.000322 0.001914 Ang= 0.30 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) = -0.158984980146 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 0.002668424 0.002846015 -0.000954705 2 8 -0.001340233 -0.001731996 0.001343622 3 6 -0.001634538 0.000123078 -0.004223357 4 8 0.002411574 0.000733699 0.004585227 5 8 -0.004409397 -0.001960035 -0.000320463 6 6 -0.000827475 -0.000993128 0.004967661 7 1 0.000586912 -0.000926319 -0.000036767 8 6 -0.001896178 -0.002944211 0.001390610 9 1 0.000436315 0.000424392 -0.000475029 10 6 0.003851957 -0.001908023 -0.004915683 11 1 0.000396169 -0.000102462 -0.000610086 12 6 0.001502852 -0.003862339 -0.003765146 13 1 0.000849165 0.000462824 0.000008290 14 6 -0.000774517 -0.000183720 0.001392178 15 1 -0.000039261 -0.000158786 -0.001436184 16 1 0.000646996 -0.000004326 -0.000004515 17 6 0.000195501 0.001900372 -0.000423139 18 1 0.000952500 -0.000168887 -0.000264946 19 1 -0.000731717 0.000889401 0.000309086 20 6 0.000436786 0.003836116 0.001176805 21 6 -0.002307713 0.010017995 -0.001496744 22 1 -0.000732602 -0.004359441 0.002151948 23 1 -0.000241520 -0.001930218 0.001601338 ------------------------------------------------------------------- Cartesian Forces: Max 0.010017995 RMS 0.002340298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005213721 RMS 0.001051006 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 6 8 7 DE= 5.37D-04 DEPred=-7.39D-04 R=-7.26D-01 Trust test=-7.26D-01 RLast= 4.59D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64522. Iteration 1 RMS(Cart)= 0.01767001 RMS(Int)= 0.00091553 Iteration 2 RMS(Cart)= 0.00078413 RMS(Int)= 0.00024501 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00024501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64415 -0.00093 -0.00029 0.00000 -0.00027 2.64388 R2 2.30896 -0.00469 -0.00037 0.00000 -0.00037 2.30859 R3 2.85290 -0.00064 0.00382 0.00000 0.00381 2.85671 R4 2.64664 -0.00208 -0.00065 0.00000 -0.00063 2.64600 R5 2.30949 -0.00521 -0.00104 0.00000 -0.00104 2.30844 R6 2.85557 -0.00110 0.00250 0.00000 0.00249 2.85806 R7 2.12191 -0.00090 -0.00294 0.00000 -0.00294 2.11897 R8 2.92421 0.00116 0.00318 0.00000 0.00327 2.92748 R9 2.91165 -0.00360 0.00202 0.00000 0.00209 2.91374 R10 2.11844 0.00005 0.00008 0.00000 0.00008 2.11853 R11 2.91447 -0.00405 -0.00254 0.00000 -0.00254 2.91193 R12 2.11266 0.00000 0.00101 0.00000 0.00101 2.11367 R13 2.90153 -0.00015 -0.00041 0.00000 -0.00041 2.90112 R14 2.83387 0.00333 0.00332 0.00000 0.00303 2.83690 R15 2.10995 0.00078 0.00253 0.00000 0.00253 2.11248 R16 2.90778 -0.00186 -0.00111 0.00000 -0.00102 2.90675 R17 2.83680 0.00167 0.00101 0.00000 0.00111 2.83791 R18 2.11317 0.00139 0.00127 0.00000 0.00127 2.11444 R19 2.11616 -0.00030 0.00063 0.00000 0.00063 2.11679 R20 2.88336 0.00003 0.00164 0.00000 0.00176 2.88512 R21 2.11611 0.00093 -0.00088 0.00000 -0.00088 2.11523 R22 2.11472 -0.00048 0.00237 0.00000 0.00237 2.11708 R23 2.53700 0.00172 0.00111 0.00000 0.00088 2.53789 R24 2.06379 0.00104 0.00130 0.00000 0.00130 2.06508 R25 2.06381 0.00110 0.00064 0.00000 0.00064 2.06445 A1 2.02080 -0.00047 -0.00072 0.00000 -0.00062 2.02018 A2 1.93530 0.00051 0.00150 0.00000 0.00161 1.93691 A3 2.32595 0.00001 -0.00006 0.00000 0.00003 2.32598 A4 1.91213 0.00050 0.00091 0.00000 0.00095 1.91309 A5 2.01776 -0.00007 0.00128 0.00000 0.00130 2.01906 A6 1.93975 -0.00011 -0.00022 0.00000 -0.00020 1.93955 A7 2.32515 0.00020 -0.00075 0.00000 -0.00074 2.32441 A8 1.89741 0.00047 -0.00029 0.00000 -0.00028 1.89713 A9 1.82298 -0.00128 -0.00260 0.00000 -0.00264 1.82034 A10 1.98404 -0.00048 -0.00191 0.00000 -0.00187 1.98217 A11 1.93562 0.00058 0.00261 0.00000 0.00262 1.93824 A12 1.91295 -0.00019 0.00121 0.00000 0.00116 1.91411 A13 1.90955 0.00089 0.00092 0.00000 0.00097 1.91052 A14 1.81342 0.00040 0.00110 0.00000 0.00115 1.81457 A15 1.90232 -0.00011 0.00096 0.00000 0.00097 1.90328 A16 1.98567 -0.00099 -0.00399 0.00000 -0.00402 1.98165 A17 1.94446 0.00006 -0.00174 0.00000 -0.00178 1.94268 A18 1.91469 -0.00008 -0.00242 0.00000 -0.00242 1.91227 A19 1.90270 0.00069 0.00568 0.00000 0.00571 1.90841 A20 1.92582 0.00044 0.00218 0.00000 0.00219 1.92801 A21 1.89074 0.00001 0.00687 0.00000 0.00693 1.89767 A22 1.87017 -0.00128 -0.00311 0.00000 -0.00325 1.86693 A23 1.94015 -0.00038 -0.00524 0.00000 -0.00522 1.93494 A24 1.96206 0.00008 0.00007 0.00000 0.00023 1.96230 A25 1.87176 0.00110 -0.00048 0.00000 -0.00061 1.87115 A26 1.93004 0.00064 -0.00013 0.00000 -0.00010 1.92994 A27 1.89152 -0.00059 0.00169 0.00000 0.00162 1.89315 A28 1.86414 -0.00112 -0.00055 0.00000 -0.00053 1.86361 A29 1.93472 -0.00038 0.00179 0.00000 0.00183 1.93655 A30 1.96448 -0.00020 -0.00274 0.00000 -0.00276 1.96172 A31 1.87575 0.00163 0.00000 0.00000 0.00000 1.87575 A32 1.91330 -0.00026 0.00123 0.00000 0.00121 1.91451 A33 1.89757 0.00055 -0.00051 0.00000 -0.00046 1.89710 A34 1.91999 -0.00029 0.00075 0.00000 0.00072 1.92071 A35 1.87914 -0.00008 -0.00173 0.00000 -0.00174 1.87741 A36 1.92371 0.00031 0.00364 0.00000 0.00370 1.92741 A37 1.92949 -0.00022 -0.00347 0.00000 -0.00351 1.92597 A38 1.92125 0.00083 -0.00163 0.00000 -0.00156 1.91969 A39 1.90197 -0.00004 0.00617 0.00000 0.00619 1.90815 A40 1.91439 -0.00090 -0.00551 0.00000 -0.00555 1.90884 A41 1.92043 -0.00021 0.00310 0.00000 0.00307 1.92350 A42 1.93049 0.00000 -0.00417 0.00000 -0.00416 1.92633 A43 1.87456 0.00030 0.00219 0.00000 0.00219 1.87675 A44 1.99668 -0.00081 -0.00017 0.00000 -0.00051 1.99618 A45 2.08243 0.00098 0.00183 0.00000 0.00239 2.08482 A46 2.20291 -0.00010 -0.00129 0.00000 -0.00074 2.20217 A47 1.99463 -0.00033 -0.00137 0.00000 -0.00082 1.99381 A48 2.07988 0.00104 0.00277 0.00000 0.00478 2.08466 A49 2.20251 -0.00041 0.00004 0.00000 0.00205 2.20456 D1 -3.13937 -0.00034 -0.00558 0.00000 -0.00558 3.13823 D2 -0.04205 0.00057 0.02464 0.00000 0.02464 -0.01741 D3 -2.04823 -0.00069 -0.01725 0.00000 -0.01724 -2.06548 D4 0.01900 -0.00047 -0.01573 0.00000 -0.01573 0.00326 D5 2.09924 -0.00048 -0.01730 0.00000 -0.01727 2.08198 D6 1.03861 0.00042 0.02013 0.00000 0.02013 1.05874 D7 3.10584 0.00064 0.02166 0.00000 0.02164 3.12747 D8 -1.09710 0.00064 0.02008 0.00000 0.02010 -1.07700 D9 -3.12340 0.00002 -0.01025 0.00000 -0.01027 -3.13367 D10 0.04860 -0.00047 -0.02360 0.00000 -0.02361 0.02499 D11 -0.03488 0.00016 0.01296 0.00000 0.01297 -0.02191 D12 2.03987 0.00039 0.01198 0.00000 0.01197 2.05184 D13 -2.11608 0.00053 0.01728 0.00000 0.01729 -2.09880 D14 -3.13884 -0.00043 -0.00357 0.00000 -0.00357 3.14077 D15 -1.06409 -0.00020 -0.00455 0.00000 -0.00456 -1.06865 D16 1.06314 -0.00007 0.00075 0.00000 0.00075 1.06389 D17 0.00913 0.00017 0.00159 0.00000 0.00159 0.01072 D18 -2.03651 0.00005 0.00067 0.00000 0.00066 -2.03585 D19 2.13816 -0.00080 -0.00372 0.00000 -0.00373 2.13444 D20 2.05013 0.00029 0.00105 0.00000 0.00104 2.05117 D21 0.00449 0.00017 0.00013 0.00000 0.00011 0.00460 D22 -2.10402 -0.00068 -0.00425 0.00000 -0.00428 -2.10829 D23 -2.12083 0.00101 0.00486 0.00000 0.00482 -2.11601 D24 2.11671 0.00089 0.00394 0.00000 0.00389 2.12060 D25 0.00820 0.00004 -0.00045 0.00000 -0.00050 0.00771 D26 1.13396 0.00040 0.00710 0.00000 0.00710 1.14105 D27 -0.99002 0.00086 0.00386 0.00000 0.00385 -0.98618 D28 -3.00624 -0.00018 0.00330 0.00000 0.00332 -3.00293 D29 -0.99315 0.00026 0.00790 0.00000 0.00789 -0.98526 D30 -3.11713 0.00071 0.00467 0.00000 0.00464 -3.11249 D31 1.14983 -0.00032 0.00411 0.00000 0.00411 1.15394 D32 -3.11908 -0.00091 0.00330 0.00000 0.00329 -3.11579 D33 1.04013 -0.00045 0.00006 0.00000 0.00004 1.04017 D34 -0.97609 -0.00148 -0.00049 0.00000 -0.00049 -0.97658 D35 -1.15675 0.00037 0.00146 0.00000 0.00144 -1.15531 D36 0.97081 0.00018 0.00079 0.00000 0.00084 0.97165 D37 2.98510 0.00081 0.00205 0.00000 0.00191 2.98700 D38 3.10384 0.00052 0.00409 0.00000 0.00404 3.10789 D39 -1.05177 0.00034 0.00342 0.00000 0.00344 -1.04834 D40 0.96251 0.00097 0.00468 0.00000 0.00451 0.96702 D41 0.97027 0.00006 0.00414 0.00000 0.00412 0.97439 D42 3.09783 -0.00013 0.00347 0.00000 0.00352 3.10136 D43 -1.17107 0.00050 0.00473 0.00000 0.00459 -1.16648 D44 -1.07280 -0.00053 -0.01191 0.00000 -0.01198 -1.08478 D45 -3.12277 -0.00059 -0.01023 0.00000 -0.01030 -3.13308 D46 1.04525 -0.00049 -0.00611 0.00000 -0.00614 1.03911 D47 1.04595 -0.00021 -0.00801 0.00000 -0.00799 1.03796 D48 -1.00402 -0.00028 -0.00633 0.00000 -0.00632 -1.01033 D49 -3.11918 -0.00017 -0.00220 0.00000 -0.00215 -3.12133 D50 -3.08605 0.00039 -0.01148 0.00000 -0.01135 -3.09740 D51 1.14716 0.00032 -0.00980 0.00000 -0.00967 1.13749 D52 -0.96800 0.00043 -0.00567 0.00000 -0.00551 -0.97351 D53 -1.01216 -0.00120 -0.01224 0.00000 -0.01221 -1.02436 D54 2.01769 0.00146 0.11748 0.00000 0.11748 2.13517 D55 -3.13082 -0.00095 -0.01290 0.00000 -0.01289 3.13947 D56 -0.10097 0.00171 0.11681 0.00000 0.11679 0.01582 D57 1.01474 -0.00128 -0.00607 0.00000 -0.00610 1.00864 D58 -2.23860 0.00138 0.12365 0.00000 0.12359 -2.11501 D59 -1.05728 0.00045 -0.00313 0.00000 -0.00312 -1.06039 D60 1.05029 0.00067 0.00359 0.00000 0.00362 1.05390 D61 3.09791 0.00050 0.00663 0.00000 0.00665 3.10455 D62 3.10480 0.00028 -0.00520 0.00000 -0.00519 3.09961 D63 -1.07082 0.00050 0.00153 0.00000 0.00154 -1.06928 D64 0.97680 0.00033 0.00456 0.00000 0.00457 0.98137 D65 0.95138 -0.00031 -0.00292 0.00000 -0.00292 0.94846 D66 3.05894 -0.00009 0.00381 0.00000 0.00381 3.06275 D67 -1.17663 -0.00027 0.00684 0.00000 0.00684 -1.16978 D68 1.03030 0.00022 -0.00676 0.00000 -0.00679 1.02351 D69 -2.06273 -0.00116 -0.06057 0.00000 -0.06060 -2.12333 D70 -3.13155 0.00014 -0.00895 0.00000 -0.00896 -3.14050 D71 0.05860 -0.00124 -0.06277 0.00000 -0.06276 -0.00415 D72 -0.99647 0.00066 -0.00844 0.00000 -0.00841 -1.00488 D73 2.19369 -0.00072 -0.06226 0.00000 -0.06221 2.13147 D74 0.00779 0.00050 0.00810 0.00000 0.00816 0.01595 D75 -2.08864 0.00017 -0.00050 0.00000 -0.00048 -2.08912 D76 2.12621 -0.00007 -0.00254 0.00000 -0.00252 2.12370 D77 2.11961 0.00019 0.01250 0.00000 0.01254 2.13215 D78 0.02317 -0.00015 0.00390 0.00000 0.00390 0.02708 D79 -2.04516 -0.00039 0.00185 0.00000 0.00186 -2.04329 D80 -2.08814 0.00015 0.01046 0.00000 0.01051 -2.07763 D81 2.09861 -0.00019 0.00186 0.00000 0.00187 2.10048 D82 0.03028 -0.00043 -0.00018 0.00000 -0.00017 0.03011 D83 -0.00851 0.00039 0.01077 0.00000 0.01079 0.00228 D84 -3.02915 -0.00260 -0.12948 0.00000 -0.12955 3.12448 D85 3.08060 0.00191 0.06887 0.00000 0.06893 -3.13366 D86 0.05996 -0.00108 -0.07138 0.00000 -0.07141 -0.01146 Item Value Threshold Converged? Maximum Force 0.005214 0.000450 NO RMS Force 0.001051 0.000300 NO Maximum Displacement 0.161613 0.001800 NO RMS Displacement 0.017640 0.001200 NO Predicted change in Energy=-2.338822D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.053413 1.504524 0.041165 2 8 0 0.581311 1.209174 -1.242311 3 6 0 -0.805548 1.020756 -1.201130 4 8 0 -1.334559 0.747088 -2.267666 5 8 0 2.257683 1.687371 0.134619 6 6 0 -0.081610 1.547280 1.038740 7 1 0 -0.137612 2.578493 1.475550 8 6 0 -1.342893 1.230206 0.197013 9 1 0 -2.055610 2.095530 0.189286 10 6 0 -2.051505 -0.009530 0.776135 11 1 0 -2.984402 -0.231397 0.200345 12 6 0 0.053985 0.510338 2.171779 13 1 0 0.944673 0.737650 2.807897 14 6 0 -1.082473 -1.199229 0.726633 15 1 0 -0.812196 -1.421420 -0.336172 16 1 0 -1.601115 -2.102190 1.139461 17 6 0 0.170622 -0.887861 1.541335 18 1 0 1.077051 -0.924170 0.885616 19 1 0 0.308907 -1.650012 2.350720 20 6 0 -1.229779 0.548352 2.950098 21 6 0 -2.326649 0.279275 2.223393 22 1 0 -3.353882 0.239364 2.593083 23 1 0 -1.203910 0.777320 4.018324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.399079 0.000000 3 C 2.287589 1.400205 0.000000 4 O 3.406879 2.221584 1.221575 0.000000 5 O 1.221652 2.221448 3.407636 4.422591 0.000000 6 C 1.511708 2.399369 2.412121 3.625260 2.511842 7 H 2.151606 3.127084 3.168170 4.335711 2.886111 8 C 2.416986 2.403051 1.512419 2.511596 3.630020 9 H 3.168162 3.128650 2.156630 2.893929 4.332907 10 C 3.531721 3.534273 2.554109 3.217329 4.675481 11 H 4.398035 4.107409 2.877399 3.125779 5.582602 12 C 2.554756 3.524550 3.517931 4.657550 3.223618 13 H 2.873103 4.093721 4.383573 5.563841 3.126081 14 C 3.513141 3.527793 2.953183 3.580157 4.454165 15 H 3.490563 3.111748 2.590834 2.950586 4.394358 16 H 4.610982 4.626117 3.982974 4.449489 5.500982 17 C 2.958604 3.509261 3.480925 4.409889 3.600902 18 H 2.571422 3.053685 3.417810 4.307221 2.962775 19 H 3.979879 4.599894 4.581556 5.456790 4.454993 20 C 3.819571 4.614437 4.199504 5.222598 4.624574 21 C 4.205731 4.618663 3.819804 4.623062 5.230852 22 H 5.247587 5.580011 4.636877 5.287942 6.295271 23 H 4.630565 5.572055 5.240291 6.287420 5.281476 6 7 8 9 10 6 C 0.000000 7 H 1.121312 0.000000 8 C 1.549153 2.214777 0.000000 9 H 2.217843 2.359331 1.121076 0.000000 10 C 2.524501 3.293938 1.540928 2.185334 0.000000 11 H 3.506109 4.198314 2.197919 2.505467 1.118506 12 C 1.541886 2.190596 2.523723 3.300531 2.578987 13 H 2.199698 2.516980 3.506035 4.207452 3.696406 14 C 2.939804 3.965454 2.500095 3.477237 1.535206 15 H 3.352210 4.442601 2.756274 3.767110 2.183242 16 H 3.954449 4.915647 3.472715 4.327846 2.171194 17 C 2.499227 3.480653 2.929870 3.960400 2.508953 18 H 2.733863 3.753942 3.312347 4.406476 3.261352 19 H 3.477998 4.341147 3.957595 4.928674 3.277506 20 C 2.443243 2.736529 2.838520 3.270755 2.390101 21 C 2.837506 3.261526 2.445049 2.740408 1.501223 22 H 3.851544 4.130956 3.281310 3.302892 2.249319 23 H 3.275717 3.293466 3.850564 4.138188 3.442287 11 12 13 14 15 11 H 0.000000 12 C 3.697096 0.000000 13 H 4.814147 1.117874 0.000000 14 C 2.197957 2.510499 3.491774 0.000000 15 H 2.534261 3.282038 4.199207 1.118915 0.000000 16 H 2.509041 3.260419 4.162860 1.120158 1.806470 17 C 3.490470 1.538188 2.201277 1.526741 2.185326 18 H 4.176713 2.181443 2.544472 2.182768 2.304187 19 H 4.181204 2.182686 2.512796 2.185590 2.920362 20 C 3.353782 1.501758 2.187304 2.831879 3.854082 21 C 2.187727 2.392378 3.354594 2.444226 3.425974 22 H 2.466440 3.444486 4.332668 3.272993 4.218874 23 H 4.331816 2.250180 2.466398 3.841448 4.893826 16 17 18 19 20 16 H 0.000000 17 C 2.185211 0.000000 18 H 2.936790 1.119330 0.000000 19 H 2.306468 1.120313 1.806495 0.000000 20 C 3.231357 2.451213 3.428101 2.749476 0.000000 21 C 2.715268 2.839678 3.850078 3.268718 1.342991 22 H 3.266203 3.846939 4.889010 4.128499 2.175948 23 H 4.091112 3.285977 4.232223 3.310810 1.092796 21 22 23 21 C 0.000000 22 H 1.092461 0.000000 23 H 2.174941 2.634974 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 -1.429316 -1.136477 -0.193094 2 8 0 -2.152654 0.014848 0.136534 3 6 0 -1.404946 1.150980 -0.196199 4 8 0 -1.932319 2.223956 0.054494 5 8 0 -1.979905 -2.198379 0.055200 6 6 0 -0.099571 -0.779901 -0.817507 7 1 0 -0.070164 -1.191434 -1.860156 8 6 0 -0.085910 0.769141 -0.830042 9 1 0 -0.054228 1.167781 -1.877369 10 6 0 1.141781 1.280663 -0.051854 11 1 0 1.185670 2.397926 -0.081050 12 6 0 1.114488 -1.297990 -0.020602 13 1 0 1.137655 -2.415623 -0.022296 14 6 0 1.054330 0.774540 1.394884 15 1 0 0.137936 1.189510 1.884774 16 1 0 1.942391 1.154099 1.962367 17 6 0 1.024443 -0.751781 1.414518 18 1 0 0.078062 -1.113892 1.890057 19 1 0 1.879621 -1.150837 2.018278 20 6 0 2.336933 -0.699328 -0.655038 21 6 0 2.350851 0.643471 -0.672988 22 1 0 3.146894 1.276924 -1.071140 23 1 0 3.116686 -1.357755 -1.045758 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2949142 0.8987074 0.6715251 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 474.9213722190 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)-exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000599 -0.000091 0.000670 Ang= 0.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001094 0.000231 -0.001244 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159752057230 A.U. after 8 cycles NFock= 7 Conv=0.75D-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 0.002011951 -0.000955928 0.000520048 2 8 -0.001564675 0.000099224 0.000988550 3 6 -0.001122043 -0.000823714 -0.001825382 4 8 0.001966054 0.000917559 0.003507290 5 8 -0.004207350 -0.000557959 -0.000420340 6 6 0.000038633 -0.001424494 0.002733520 7 1 0.000202764 -0.000338879 0.000332348 8 6 -0.000217763 -0.002788845 0.000795880 9 1 0.000310963 -0.000015831 -0.000368478 10 6 0.001970592 0.000883519 -0.004097278 11 1 0.000469710 0.000354324 -0.000426287 12 6 0.001545649 -0.000216555 -0.004231188 13 1 0.000318841 0.000195809 -0.000683550 14 6 0.000145796 -0.000091495 0.001454973 15 1 0.000083712 0.000297185 -0.000866465 16 1 0.000528071 0.000102392 -0.000163134 17 6 -0.001217449 0.001099578 0.000433203 18 1 0.000809698 0.000199628 -0.000240610 19 1 -0.000363919 0.001050556 -0.000369716 20 6 0.000066358 0.001355207 0.001291154 21 6 -0.001058501 0.000580726 0.000525354 22 1 -0.000456800 0.000280358 0.000592397 23 1 -0.000260292 -0.000202364 0.000517710 ------------------------------------------------------------------- Cartesian Forces: Max 0.004231188 RMS 0.001346447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004684910 RMS 0.000860090 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 6 8 7 9 ITU= 0 -1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00378 0.00416 0.00542 0.00813 Eigenvalues --- 0.00897 0.01468 0.01652 0.02145 0.02746 Eigenvalues --- 0.03162 0.04087 0.04417 0.04518 0.04814 Eigenvalues --- 0.04968 0.05100 0.05193 0.05564 0.05723 Eigenvalues --- 0.05956 0.06283 0.07582 0.08046 0.08220 Eigenvalues --- 0.08612 0.08851 0.08944 0.09989 0.10454 Eigenvalues --- 0.12172 0.15598 0.15930 0.16014 0.18997 Eigenvalues --- 0.20239 0.23715 0.24093 0.24568 0.24952 Eigenvalues --- 0.25542 0.26170 0.26521 0.27517 0.28178 Eigenvalues --- 0.29086 0.34418 0.36057 0.36591 0.37204 Eigenvalues --- 0.37225 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37263 0.37601 0.39793 0.40029 0.40936 Eigenvalues --- 0.49224 0.68607 0.97312 RFO step: Lambda=-2.98428112D-04 EMin= 2.35066941D-03 Quartic linear search produced a step of -0.00050. Iteration 1 RMS(Cart)= 0.00648219 RMS(Int)= 0.00002798 Iteration 2 RMS(Cart)= 0.00002545 RMS(Int)= 0.00001212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64388 -0.00113 0.00000 -0.00090 -0.00090 2.64298 R2 2.30859 -0.00426 0.00000 -0.00298 -0.00298 2.30561 R3 2.85671 -0.00191 0.00000 -0.00192 -0.00192 2.85480 R4 2.64600 -0.00212 0.00000 -0.00349 -0.00349 2.64251 R5 2.30844 -0.00412 0.00000 -0.00253 -0.00253 2.30591 R6 2.85806 -0.00201 0.00000 -0.00320 -0.00320 2.85486 R7 2.11897 -0.00019 0.00000 -0.00040 -0.00041 2.11857 R8 2.92748 -0.00025 0.00000 -0.00022 -0.00021 2.92727 R9 2.91374 -0.00468 0.00000 -0.01000 -0.00999 2.90375 R10 2.11853 -0.00021 0.00000 -0.00044 -0.00044 2.11809 R11 2.91193 -0.00408 0.00000 -0.00970 -0.00970 2.90223 R12 2.11367 -0.00024 0.00000 -0.00043 -0.00043 2.11325 R13 2.90112 -0.00027 0.00000 -0.00057 -0.00058 2.90054 R14 2.83690 0.00209 0.00000 0.00826 0.00826 2.84516 R15 2.11248 -0.00010 0.00000 0.00001 0.00001 2.11249 R16 2.90675 -0.00204 0.00000 -0.00648 -0.00648 2.90027 R17 2.83791 0.00138 0.00000 0.00503 0.00504 2.84295 R18 2.11444 0.00078 0.00000 0.00194 0.00194 2.11638 R19 2.11679 -0.00039 0.00000 -0.00075 -0.00075 2.11604 R20 2.88512 -0.00060 0.00000 -0.00137 -0.00138 2.88374 R21 2.11523 0.00079 0.00000 0.00186 0.00186 2.11708 R22 2.11708 -0.00103 0.00000 -0.00227 -0.00227 2.11481 R23 2.53789 0.00099 0.00000 0.00282 0.00283 2.54071 R24 2.06508 0.00046 0.00000 0.00056 0.00056 2.06564 R25 2.06445 0.00062 0.00000 0.00086 0.00086 2.06531 A1 2.02018 -0.00026 0.00000 -0.00026 -0.00026 2.01991 A2 1.93691 0.00034 0.00000 0.00134 0.00134 1.93825 A3 2.32598 -0.00008 0.00000 -0.00117 -0.00118 2.32481 A4 1.91309 0.00013 0.00000 0.00025 0.00026 1.91335 A5 2.01906 -0.00022 0.00000 0.00052 0.00049 2.01955 A6 1.93955 -0.00003 0.00000 -0.00098 -0.00100 1.93856 A7 2.32441 0.00025 0.00000 0.00066 0.00064 2.32505 A8 1.89713 0.00058 0.00000 0.00373 0.00374 1.90087 A9 1.82034 -0.00073 0.00000 -0.00298 -0.00300 1.81734 A10 1.98217 -0.00072 0.00000 -0.00704 -0.00704 1.97513 A11 1.93824 0.00023 0.00000 0.00425 0.00425 1.94249 A12 1.91411 -0.00020 0.00000 0.00102 0.00101 1.91512 A13 1.91052 0.00083 0.00000 0.00106 0.00104 1.91156 A14 1.81457 0.00028 0.00000 0.00239 0.00239 1.81697 A15 1.90328 -0.00001 0.00000 -0.00294 -0.00293 1.90035 A16 1.98165 -0.00079 0.00000 -0.00553 -0.00554 1.97611 A17 1.94268 -0.00006 0.00000 -0.00018 -0.00020 1.94248 A18 1.91227 0.00023 0.00000 0.00217 0.00217 1.91444 A19 1.90841 0.00034 0.00000 0.00391 0.00390 1.91231 A20 1.92801 0.00014 0.00000 -0.00288 -0.00288 1.92514 A21 1.89767 -0.00059 0.00000 0.00045 0.00046 1.89813 A22 1.86693 -0.00045 0.00000 -0.00563 -0.00564 1.86129 A23 1.93494 0.00021 0.00000 0.00150 0.00148 1.93642 A24 1.96230 0.00004 0.00000 0.00489 0.00487 1.96717 A25 1.87115 0.00061 0.00000 0.00147 0.00148 1.87263 A26 1.92994 0.00020 0.00000 -0.00394 -0.00393 1.92601 A27 1.89315 -0.00064 0.00000 0.00115 0.00116 1.89430 A28 1.86361 -0.00036 0.00000 -0.00286 -0.00286 1.86075 A29 1.93655 -0.00009 0.00000 -0.00159 -0.00161 1.93494 A30 1.96172 -0.00004 0.00000 0.00488 0.00487 1.96660 A31 1.87575 0.00092 0.00000 0.00240 0.00241 1.87816 A32 1.91451 -0.00022 0.00000 -0.00289 -0.00288 1.91162 A33 1.89710 0.00042 0.00000 0.00267 0.00267 1.89978 A34 1.92071 -0.00029 0.00000 0.00034 0.00032 1.92104 A35 1.87741 0.00002 0.00000 0.00082 0.00082 1.87823 A36 1.92741 0.00003 0.00000 -0.00067 -0.00067 1.92674 A37 1.92597 0.00007 0.00000 -0.00024 -0.00024 1.92573 A38 1.91969 0.00070 0.00000 0.00180 0.00180 1.92149 A39 1.90815 -0.00043 0.00000 -0.00282 -0.00282 1.90533 A40 1.90884 -0.00047 0.00000 -0.00298 -0.00298 1.90585 A41 1.92350 -0.00017 0.00000 0.00279 0.00280 1.92629 A42 1.92633 0.00012 0.00000 0.00046 0.00046 1.92679 A43 1.87675 0.00022 0.00000 0.00064 0.00063 1.87738 A44 1.99618 -0.00062 0.00000 -0.00192 -0.00194 1.99423 A45 2.08482 0.00062 0.00000 0.00353 0.00346 2.08829 A46 2.20217 0.00000 0.00000 -0.00169 -0.00175 2.20042 A47 1.99381 -0.00042 0.00000 -0.00050 -0.00049 1.99332 A48 2.08466 0.00069 0.00000 0.00395 0.00393 2.08859 A49 2.20456 -0.00027 0.00000 -0.00330 -0.00332 2.20124 D1 3.13823 0.00004 0.00000 0.00085 0.00085 3.13908 D2 -0.01741 -0.00009 0.00001 -0.00424 -0.00424 -0.02165 D3 -2.06548 -0.00005 0.00000 0.00137 0.00136 -2.06412 D4 0.00326 0.00011 0.00000 0.00649 0.00648 0.00974 D5 2.08198 0.00027 0.00000 0.00210 0.00212 2.08409 D6 1.05874 -0.00020 0.00001 -0.00491 -0.00491 1.05383 D7 3.12747 -0.00004 0.00001 0.00021 0.00021 3.12768 D8 -1.07700 0.00011 0.00001 -0.00417 -0.00415 -1.08115 D9 -3.13367 0.00006 0.00000 0.01011 0.01010 -3.12357 D10 0.02499 0.00002 -0.00001 -0.00001 -0.00001 0.02498 D11 -0.02191 0.00005 0.00000 0.00395 0.00396 -0.01796 D12 2.05184 0.00012 0.00000 0.00361 0.00361 2.05545 D13 -2.09880 0.00001 0.00000 0.00271 0.00272 -2.09607 D14 3.14077 0.00000 0.00000 -0.00855 -0.00854 3.13223 D15 -1.06865 0.00007 0.00000 -0.00888 -0.00889 -1.07755 D16 1.06389 -0.00004 0.00000 -0.00978 -0.00978 1.05412 D17 0.01072 -0.00010 0.00000 -0.00600 -0.00600 0.00472 D18 -2.03585 -0.00021 0.00000 -0.00381 -0.00381 -2.03966 D19 2.13444 -0.00074 0.00000 -0.01004 -0.01005 2.12439 D20 2.05117 0.00029 0.00000 -0.00124 -0.00124 2.04993 D21 0.00460 0.00017 0.00000 0.00095 0.00094 0.00555 D22 -2.10829 -0.00036 0.00000 -0.00528 -0.00530 -2.11359 D23 -2.11601 0.00075 0.00000 0.00348 0.00348 -2.11253 D24 2.12060 0.00063 0.00000 0.00567 0.00567 2.12627 D25 0.00771 0.00010 0.00000 -0.00057 -0.00057 0.00714 D26 1.14105 0.00018 0.00000 0.00211 0.00210 1.14315 D27 -0.98618 0.00059 0.00000 0.00580 0.00580 -0.98038 D28 -3.00293 0.00002 0.00000 0.00390 0.00390 -2.99903 D29 -0.98526 0.00008 0.00000 0.00141 0.00140 -0.98386 D30 -3.11249 0.00049 0.00000 0.00510 0.00510 -3.10739 D31 1.15394 -0.00008 0.00000 0.00320 0.00320 1.15714 D32 -3.11579 -0.00062 0.00000 -0.00519 -0.00520 -3.12099 D33 1.04017 -0.00021 0.00000 -0.00150 -0.00150 1.03867 D34 -0.97658 -0.00078 0.00000 -0.00339 -0.00340 -0.97998 D35 -1.15531 0.00023 0.00000 0.00471 0.00472 -1.15059 D36 0.97165 0.00020 0.00000 0.00504 0.00504 0.97669 D37 2.98700 0.00038 0.00000 0.00406 0.00406 2.99107 D38 3.10789 0.00021 0.00000 0.00366 0.00367 3.11155 D39 -1.04834 0.00018 0.00000 0.00399 0.00399 -1.04435 D40 0.96702 0.00036 0.00000 0.00301 0.00301 0.97003 D41 0.97439 -0.00008 0.00000 -0.00001 -0.00001 0.97438 D42 3.10136 -0.00011 0.00000 0.00033 0.00031 3.10167 D43 -1.16648 0.00008 0.00000 -0.00066 -0.00067 -1.16714 D44 -1.08478 -0.00014 0.00000 -0.00144 -0.00144 -1.08623 D45 -3.13308 -0.00028 0.00000 -0.00234 -0.00234 -3.13542 D46 1.03911 -0.00045 0.00000 -0.00393 -0.00393 1.03518 D47 1.03796 -0.00022 0.00000 -0.00378 -0.00378 1.03418 D48 -1.01033 -0.00035 0.00000 -0.00468 -0.00468 -1.01501 D49 -3.12133 -0.00052 0.00000 -0.00627 -0.00627 -3.12760 D50 -3.09740 0.00036 0.00000 0.00415 0.00415 -3.09325 D51 1.13749 0.00022 0.00000 0.00325 0.00325 1.14074 D52 -0.97351 0.00006 0.00000 0.00166 0.00166 -0.97184 D53 -1.02436 0.00005 0.00000 -0.00314 -0.00314 -1.02750 D54 2.13517 0.00009 0.00003 -0.01155 -0.01154 2.12363 D55 3.13947 0.00015 0.00000 0.00123 0.00126 3.14072 D56 0.01582 0.00019 0.00003 -0.00717 -0.00714 0.00867 D57 1.00864 -0.00056 0.00000 -0.00469 -0.00469 1.00396 D58 -2.11501 -0.00051 0.00003 -0.01310 -0.01309 -2.12809 D59 -1.06039 0.00033 0.00000 0.00225 0.00224 -1.05815 D60 1.05390 0.00029 0.00000 0.00503 0.00503 1.05893 D61 3.10455 0.00004 0.00000 0.00244 0.00245 3.10700 D62 3.09961 0.00057 0.00000 0.00738 0.00737 3.10698 D63 -1.06928 0.00052 0.00000 0.01017 0.01016 -1.05912 D64 0.98137 0.00027 0.00000 0.00758 0.00758 0.98895 D65 0.94846 0.00006 0.00000 0.00072 0.00073 0.94918 D66 3.06275 0.00002 0.00000 0.00351 0.00351 3.06627 D67 -1.16978 -0.00023 0.00000 0.00092 0.00093 -1.16885 D68 1.02351 -0.00006 0.00000 0.00037 0.00036 1.02387 D69 -2.12333 -0.00020 -0.00002 -0.01678 -0.01682 -2.14015 D70 -3.14050 -0.00009 0.00000 -0.00347 -0.00348 3.13920 D71 -0.00415 -0.00023 -0.00002 -0.02062 -0.02067 -0.02483 D72 -1.00488 0.00041 0.00000 -0.00072 -0.00073 -1.00560 D73 2.13147 0.00026 -0.00002 -0.01787 -0.01791 2.11356 D74 0.01595 0.00016 0.00000 0.00027 0.00028 0.01623 D75 -2.08912 0.00035 0.00000 0.00084 0.00083 -2.08828 D76 2.12370 0.00011 0.00000 -0.00198 -0.00198 2.12172 D77 2.13215 -0.00030 0.00000 -0.00355 -0.00355 2.12860 D78 0.02708 -0.00011 0.00000 -0.00299 -0.00299 0.02409 D79 -2.04329 -0.00035 0.00000 -0.00580 -0.00580 -2.04910 D80 -2.07763 -0.00022 0.00000 -0.00310 -0.00310 -2.08073 D81 2.10048 -0.00003 0.00000 -0.00254 -0.00254 2.09794 D82 0.03011 -0.00027 0.00000 -0.00535 -0.00535 0.02476 D83 0.00228 0.00002 0.00000 0.00258 0.00259 0.00487 D84 3.12448 -0.00002 -0.00004 0.01176 0.01171 3.13620 D85 -3.13366 0.00017 0.00002 0.02107 0.02105 -3.11261 D86 -0.01146 0.00014 -0.00002 0.03024 0.03018 0.01872 Item Value Threshold Converged? Maximum Force 0.004685 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.028919 0.001800 NO RMS Displacement 0.006484 0.001200 NO Predicted change in Energy=-1.499840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048753 1.494578 0.044900 2 8 0 0.575106 1.202280 -1.238188 3 6 0 -0.810596 1.019167 -1.196928 4 8 0 -1.339316 0.737938 -2.260103 5 8 0 2.252094 1.673481 0.137349 6 6 0 -0.084241 1.546869 1.042792 7 1 0 -0.135903 2.577823 1.480199 8 6 0 -1.344861 1.229282 0.200467 9 1 0 -2.056461 2.095199 0.190346 10 6 0 -2.050294 -0.009549 0.771721 11 1 0 -2.979552 -0.229728 0.189869 12 6 0 0.054559 0.511621 2.169790 13 1 0 0.949064 0.740517 2.799969 14 6 0 -1.078605 -1.196746 0.723821 15 1 0 -0.806017 -1.414706 -0.340351 16 1 0 -1.593568 -2.102504 1.134044 17 6 0 0.172268 -0.882821 1.539583 18 1 0 1.082047 -0.915779 0.886655 19 1 0 0.310317 -1.642357 2.349803 20 6 0 -1.230641 0.551114 2.950806 21 6 0 -2.328327 0.283014 2.222209 22 1 0 -3.356250 0.254667 2.592394 23 1 0 -1.205673 0.763550 4.022764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398604 0.000000 3 C 2.285898 1.398357 0.000000 4 O 3.404176 2.219219 1.220236 0.000000 5 O 1.220075 2.219554 3.404187 4.418284 0.000000 6 C 1.510694 2.399239 2.412966 3.624734 2.508848 7 H 2.153349 3.128463 3.170430 4.338575 2.885067 8 C 2.413290 2.399318 1.510728 2.509154 3.624828 9 H 3.166110 3.124605 2.152801 2.891566 4.329469 10 C 3.520619 3.521503 2.543754 3.202527 4.663213 11 H 4.384232 4.089693 2.861348 3.103081 5.567323 12 C 2.543577 3.516005 3.512959 4.649522 3.210902 13 H 2.858138 4.081640 4.375984 5.553469 3.107709 14 C 3.497115 3.512771 2.944719 3.565778 4.435730 15 H 3.471674 3.092285 2.580209 2.933211 4.372315 16 H 4.594246 4.610014 3.973827 4.433168 5.480929 17 C 2.941824 3.496560 3.474488 4.398790 3.581426 18 H 2.553328 3.042716 3.415762 4.301147 2.938492 19 H 3.962099 4.586474 4.573779 5.444109 4.433986 20 C 3.811831 4.607864 4.195141 5.215389 4.615701 21 C 4.196812 4.609698 3.812600 4.612615 5.221140 22 H 5.237476 5.570178 4.628582 5.277148 6.284409 23 H 4.630361 5.571469 5.240859 6.284340 5.280207 6 7 8 9 10 6 C 0.000000 7 H 1.121097 0.000000 8 C 1.549044 2.217624 0.000000 9 H 2.217427 2.363301 1.120843 0.000000 10 C 2.522158 3.295652 1.535795 2.183574 0.000000 11 H 3.502372 4.199242 2.191127 2.501476 1.118281 12 C 1.536597 2.186550 2.520248 3.298837 2.580043 13 H 2.192167 2.508913 3.501200 4.204579 3.697640 14 C 2.935630 3.963352 2.496077 3.475298 1.534898 15 H 3.347382 4.438889 2.752000 3.763599 2.181603 16 H 3.950231 4.914272 3.469037 4.327302 2.172634 17 C 2.493189 3.474845 2.925045 3.956801 2.508386 18 H 2.729330 3.747125 3.310894 4.404664 3.262824 19 H 3.469166 4.331886 3.950388 4.922826 3.275498 20 C 2.438500 2.732889 2.835018 3.268993 2.394699 21 C 2.832716 3.259363 2.439276 2.736127 1.505593 22 H 3.844099 4.123671 3.273664 3.293454 2.256143 23 H 3.278938 3.301610 3.853081 4.145426 3.446788 11 12 13 14 15 11 H 0.000000 12 C 3.698043 0.000000 13 H 4.815395 1.117882 0.000000 14 C 2.198597 2.508665 3.489244 0.000000 15 H 2.531711 3.279044 4.193674 1.119943 0.000000 16 H 2.513903 3.259255 4.162098 1.119763 1.807524 17 C 3.490305 1.534758 2.197091 1.526008 2.184970 18 H 4.177651 2.177070 2.534121 2.184920 2.306352 19 H 4.181396 2.176565 2.507735 2.184374 2.921464 20 C 3.360235 1.504422 2.193112 2.835065 3.857002 21 C 2.194859 2.394401 3.359228 2.448808 3.430217 22 H 2.479650 3.446482 4.337611 3.284179 4.229832 23 H 4.338702 2.255032 2.477630 3.839522 4.892984 16 17 18 19 20 16 H 0.000000 17 C 2.184095 0.000000 18 H 2.937420 1.120312 0.000000 19 H 2.305339 1.119111 1.806733 0.000000 20 C 3.236361 2.452728 3.429434 2.747193 0.000000 21 C 2.722989 2.842204 3.853759 3.268911 1.344488 22 H 3.284826 3.853923 4.896730 4.135367 2.175903 23 H 4.087717 3.282597 4.229537 3.299305 1.093090 21 22 23 21 C 0.000000 22 H 1.092916 0.000000 23 H 2.175607 2.632470 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 -1.418987 -1.137979 -0.194600 2 8 0 -2.147136 0.010812 0.131240 3 6 0 -1.404140 1.147862 -0.201142 4 8 0 -1.930639 2.218170 0.056178 5 8 0 -1.966126 -2.199971 0.053178 6 6 0 -0.092093 -0.779792 -0.821698 7 1 0 -0.059139 -1.193012 -1.863342 8 6 0 -0.083937 0.769206 -0.830414 9 1 0 -0.052493 1.170242 -1.876583 10 6 0 1.131141 1.284683 -0.045216 11 1 0 1.164358 2.402166 -0.071308 12 6 0 1.113774 -1.295186 -0.020833 13 1 0 1.133329 -2.412893 -0.023626 14 6 0 1.039401 0.771956 1.398601 15 1 0 0.116337 1.181074 1.883211 16 1 0 1.921335 1.152277 1.974290 17 6 0 1.015336 -0.753804 1.411891 18 1 0 0.068016 -1.124770 1.881004 19 1 0 1.869544 -1.152116 2.015285 20 6 0 2.338922 -0.692059 -0.652130 21 6 0 2.347139 0.652306 -0.668321 22 1 0 3.139386 1.286919 -1.073383 23 1 0 3.131200 -1.345132 -1.027145 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2959812 0.9034032 0.6743835 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 475.3696106093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition structures experiment\TDAC(iii)-exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000804 0.001266 -0.001338 Ang= -0.23 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) = -0.159881569112 A.U. after 11 cycles NFock= 10 Conv=0.47D-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 0.000368115 0.000505767 -0.000174135 2 8 0.000153001 0.000137976 0.000030993 3 6 -0.000222834 -0.001229581 -0.000525891 4 8 0.000302049 0.000608540 0.000507237 5 8 -0.000423781 -0.000263041 -0.000110447 6 6 -0.000122751 -0.000115478 0.000404356 7 1 0.000021474 -0.000107625 -0.000018407 8 6 -0.000266277 0.000327899 -0.000118886 9 1 -0.000000126 0.000250380 0.000007623 10 6 0.000179462 0.000351742 0.000757117 11 1 0.000091797 -0.000060107 0.000193376 12 6 -0.000358803 0.000276538 -0.000144828 13 1 0.000065673 0.000083655 0.000152749 14 6 0.000020091 -0.000273378 0.000694609 15 1 -0.000031900 0.000162147 -0.000348869 16 1 0.000309872 0.000066795 -0.000144616 17 6 -0.000474677 -0.000246279 -0.000084872 18 1 0.000295334 -0.000213289 -0.000209475 19 1 -0.000189181 0.000095174 0.000029365 20 6 -0.000270097 -0.001003450 -0.000337950 21 6 0.000653753 0.000349909 -0.000548314 22 1 -0.000049137 -0.000240306 0.000064860 23 1 -0.000051058 0.000536012 -0.000075598 ------------------------------------------------------------------- Cartesian Forces: Max 0.001229581 RMS 0.000351601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000729555 RMS 0.000148038 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 6 8 7 9 10 DE= -1.30D-04 DEPred=-1.50D-04 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 7.18D-02 DXNew= 1.2000D+00 2.1552D-01 Trust test= 8.64D-01 RLast= 7.18D-02 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00273 0.00378 0.00456 0.00550 0.00808 Eigenvalues --- 0.00896 0.01412 0.01631 0.02137 0.02744 Eigenvalues --- 0.03262 0.04073 0.04403 0.04571 0.04771 Eigenvalues --- 0.04966 0.05087 0.05191 0.05573 0.05729 Eigenvalues --- 0.05968 0.06296 0.07579 0.08037 0.08275 Eigenvalues --- 0.08649 0.08847 0.08951 0.10015 0.10483 Eigenvalues --- 0.12146 0.15605 0.15887 0.16007 0.18951 Eigenvalues --- 0.20275 0.23705 0.24070 0.24549 0.24962 Eigenvalues --- 0.25552 0.26123 0.26507 0.27601 0.28658 Eigenvalues --- 0.29036 0.34387 0.35841 0.36551 0.37004 Eigenvalues --- 0.37225 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37308 0.37527 0.39820 0.40378 0.41357 Eigenvalues --- 0.48682 0.69534 0.93896 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.11394302D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88148 0.11852 Iteration 1 RMS(Cart)= 0.00830726 RMS(Int)= 0.00020556 Iteration 2 RMS(Cart)= 0.00016178 RMS(Int)= 0.00009124 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64298 -0.00008 0.00011 -0.00046 -0.00038 2.64260 R2 2.30561 -0.00046 0.00035 -0.00176 -0.00140 2.30420 R3 2.85480 0.00018 0.00023 -0.00030 -0.00011 2.85469 R4 2.64251 0.00007 0.00041 -0.00151 -0.00107 2.64144 R5 2.30591 -0.00071 0.00030 -0.00203 -0.00173 2.30419 R6 2.85486 0.00015 0.00038 -0.00047 -0.00005 2.85481 R7 2.11857 -0.00011 0.00005 -0.00022 -0.00017 2.11840 R8 2.92727 -0.00014 0.00002 0.00008 0.00007 2.92734 R9 2.90375 -0.00015 0.00118 -0.00436 -0.00317 2.90058 R10 2.11809 0.00019 0.00005 0.00014 0.00020 2.11828 R11 2.90223 0.00003 0.00115 -0.00420 -0.00308 2.89915 R12 2.11325 -0.00017 0.00005 -0.00073 -0.00067 2.11257 R13 2.90054 0.00006 0.00007 0.00006 0.00011 2.90064 R14 2.84516 -0.00073 -0.00098 0.00213 0.00110 2.84626 R15 2.11249 0.00016 0.00000 0.00015 0.00015 2.11264 R16 2.90027 0.00024 0.00077 -0.00261 -0.00184 2.89843 R17 2.84295 -0.00027 -0.00060 0.00217 0.00167 2.84462 R18 2.11638 0.00029 -0.00023 0.00164 0.00141 2.11779 R19 2.11604 -0.00025 0.00009 -0.00099 -0.00090 2.11514 R20 2.88374 -0.00048 0.00016 -0.00151 -0.00138 2.88235 R21 2.11708 0.00037 -0.00022 0.00195 0.00173 2.11881 R22 2.11481 -0.00007 0.00027 -0.00159 -0.00132 2.11349 R23 2.54071 -0.00060 -0.00034 0.00078 0.00052 2.54123 R24 2.06564 0.00003 -0.00007 0.00011 0.00004 2.06568 R25 2.06531 0.00007 -0.00010 0.00041 0.00031 2.06562 A1 2.01991 -0.00015 0.00003 -0.00007 -0.00004 2.01987 A2 1.93825 0.00005 -0.00016 0.00072 0.00053 1.93879 A3 2.32481 0.00011 0.00014 -0.00051 -0.00037 2.32444 A4 1.91335 0.00000 -0.00003 0.00005 0.00009 1.91343 A5 2.01955 -0.00004 -0.00006 0.00016 -0.00022 2.01933 A6 1.93856 -0.00006 0.00012 -0.00052 -0.00055 1.93801 A7 2.32505 0.00009 -0.00008 0.00008 -0.00031 2.32474 A8 1.90087 -0.00003 -0.00044 0.00112 0.00068 1.90155 A9 1.81734 -0.00005 0.00036 -0.00140 -0.00106 1.81628 A10 1.97513 0.00010 0.00083 -0.00260 -0.00176 1.97337 A11 1.94249 0.00000 -0.00050 0.00192 0.00143 1.94392 A12 1.91512 -0.00001 -0.00012 0.00034 0.00021 1.91533 A13 1.91156 -0.00002 -0.00012 0.00060 0.00049 1.91205 A14 1.81697 0.00006 -0.00028 0.00087 0.00065 1.81762 A15 1.90035 0.00001 0.00035 -0.00078 -0.00045 1.89990 A16 1.97611 0.00001 0.00066 -0.00379 -0.00316 1.97295 A17 1.94248 -0.00005 0.00002 -0.00074 -0.00072 1.94176 A18 1.91444 -0.00016 -0.00026 0.00001 -0.00028 1.91416 A19 1.91231 0.00012 -0.00046 0.00415 0.00371 1.91602 A20 1.92514 0.00000 0.00034 -0.00082 -0.00049 1.92465 A21 1.89813 0.00012 -0.00005 0.00060 0.00057 1.89870 A22 1.86129 0.00002 0.00067 -0.00273 -0.00205 1.85924 A23 1.93642 -0.00008 -0.00018 -0.00013 -0.00031 1.93610 A24 1.96717 -0.00005 -0.00058 0.00142 0.00085 1.96802 A25 1.87263 0.00000 -0.00018 0.00161 0.00142 1.87405 A26 1.92601 -0.00007 0.00047 -0.00259 -0.00214 1.92387 A27 1.89430 0.00012 -0.00014 0.00331 0.00314 1.89745 A28 1.86075 -0.00003 0.00034 -0.00229 -0.00191 1.85884 A29 1.93494 0.00003 0.00019 -0.00032 -0.00012 1.93482 A30 1.96660 0.00004 -0.00058 0.00203 0.00139 1.96798 A31 1.87816 -0.00008 -0.00029 -0.00005 -0.00028 1.87788 A32 1.91162 -0.00012 0.00034 -0.00303 -0.00270 1.90892 A33 1.89978 0.00012 -0.00032 0.00277 0.00247 1.90225 A34 1.92104 -0.00001 -0.00004 0.00031 0.00025 1.92129 A35 1.87823 0.00001 -0.00010 0.00073 0.00063 1.87886 A36 1.92674 0.00012 0.00008 -0.00054 -0.00045 1.92629 A37 1.92573 -0.00012 0.00003 -0.00020 -0.00018 1.92555 A38 1.92149 -0.00009 -0.00021 0.00018 -0.00003 1.92146 A39 1.90533 0.00008 0.00033 -0.00095 -0.00060 1.90473 A40 1.90585 0.00005 0.00035 -0.00118 -0.00084 1.90501 A41 1.92629 0.00002 -0.00033 0.00160 0.00124 1.92754 A42 1.92679 -0.00006 -0.00005 -0.00010 -0.00014 1.92665 A43 1.87738 0.00000 -0.00007 0.00042 0.00035 1.87773 A44 1.99423 0.00000 0.00023 -0.00116 -0.00113 1.99310 A45 2.08829 0.00000 -0.00041 0.00259 0.00150 2.08978 A46 2.20042 0.00001 0.00021 -0.00023 -0.00070 2.19972 A47 1.99332 0.00014 0.00006 -0.00026 -0.00006 1.99326 A48 2.08859 -0.00008 -0.00047 0.00199 0.00139 2.08998 A49 2.20124 -0.00006 0.00039 -0.00188 -0.00161 2.19963 D1 3.13908 -0.00012 -0.00010 -0.01412 -0.01423 3.12486 D2 -0.02165 -0.00001 0.00050 -0.00817 -0.00767 -0.02931 D3 -2.06412 -0.00003 -0.00016 -0.00001 -0.00018 -2.06430 D4 0.00974 -0.00007 -0.00077 0.00201 0.00124 0.01098 D5 2.08409 -0.00007 -0.00025 0.00050 0.00025 2.08434 D6 1.05383 0.00010 0.00058 0.00735 0.00793 1.06176 D7 3.12768 0.00005 -0.00003 0.00938 0.00935 3.13703 D8 -1.08115 0.00006 0.00049 0.00786 0.00836 -1.07279 D9 -3.12357 -0.00015 -0.00120 -0.02445 -0.02564 3.13397 D10 0.02498 0.00010 0.00000 0.01118 0.01118 0.03615 D11 -0.01796 -0.00014 -0.00047 -0.00948 -0.00996 -0.02792 D12 2.05545 -0.00016 -0.00043 -0.01025 -0.01066 2.04478 D13 -2.09607 0.00001 -0.00032 -0.00806 -0.00837 -2.10444 D14 3.13223 0.00017 0.00101 0.03456 0.03556 -3.11540 D15 -1.07755 0.00015 0.00105 0.03380 0.03485 -1.04270 D16 1.05412 0.00032 0.00116 0.03599 0.03715 1.09127 D17 0.00472 0.00012 0.00071 0.00430 0.00501 0.00973 D18 -2.03966 0.00010 0.00045 0.00508 0.00552 -2.03414 D19 2.12439 0.00009 0.00119 0.00033 0.00151 2.12590 D20 2.04993 0.00006 0.00015 0.00575 0.00590 2.05582 D21 0.00555 0.00004 -0.00011 0.00653 0.00640 0.01195 D22 -2.11359 0.00003 0.00063 0.00179 0.00240 -2.11119 D23 -2.11253 0.00004 -0.00041 0.00784 0.00743 -2.10510 D24 2.12627 0.00002 -0.00067 0.00862 0.00794 2.13421 D25 0.00714 0.00000 0.00007 0.00388 0.00393 0.01107 D26 1.14315 0.00010 -0.00025 -0.00118 -0.00143 1.14172 D27 -0.98038 0.00003 -0.00069 -0.00130 -0.00197 -0.98235 D28 -2.99903 0.00008 -0.00046 -0.00169 -0.00220 -3.00123 D29 -0.98386 0.00007 -0.00017 -0.00108 -0.00125 -0.98511 D30 -3.10739 0.00000 -0.00060 -0.00120 -0.00179 -3.10917 D31 1.15714 0.00005 -0.00038 -0.00159 -0.00202 1.15512 D32 -3.12099 0.00009 0.00062 -0.00408 -0.00349 -3.12447 D33 1.03867 0.00002 0.00018 -0.00421 -0.00402 1.03465 D34 -0.97998 0.00007 0.00040 -0.00460 -0.00425 -0.98424 D35 -1.15059 -0.00005 -0.00056 -0.00177 -0.00231 -1.15290 D36 0.97669 -0.00008 -0.00060 -0.00206 -0.00264 0.97406 D37 2.99107 -0.00001 -0.00048 -0.00130 -0.00176 2.98930 D38 3.11155 -0.00003 -0.00043 -0.00058 -0.00103 3.11053 D39 -1.04435 -0.00006 -0.00047 -0.00087 -0.00135 -1.04570 D40 0.97003 0.00001 -0.00036 -0.00011 -0.00048 0.96955 D41 0.97438 0.00005 0.00000 -0.00236 -0.00236 0.97202 D42 3.10167 0.00003 -0.00004 -0.00265 -0.00269 3.09898 D43 -1.16714 0.00010 0.00008 -0.00189 -0.00182 -1.16896 D44 -1.08623 0.00002 0.00017 0.00188 0.00206 -1.08416 D45 -3.13542 0.00001 0.00028 0.00114 0.00142 -3.13400 D46 1.03518 0.00009 0.00047 -0.00056 -0.00008 1.03510 D47 1.03418 0.00005 0.00045 0.00117 0.00163 1.03581 D48 -1.01501 0.00003 0.00055 0.00043 0.00099 -1.01402 D49 -3.12760 0.00011 0.00074 -0.00126 -0.00051 -3.12811 D50 -3.09325 -0.00007 -0.00049 0.00393 0.00344 -3.08981 D51 1.14074 -0.00008 -0.00039 0.00319 0.00280 1.14354 D52 -0.97184 0.00000 -0.00020 0.00149 0.00130 -0.97054 D53 -1.02750 -0.00009 0.00037 -0.00514 -0.00478 -1.03228 D54 2.12363 -0.00003 0.00137 0.01014 0.01152 2.13515 D55 3.14072 -0.00007 -0.00015 -0.00316 -0.00331 3.13741 D56 0.00867 -0.00001 0.00085 0.01212 0.01299 0.02166 D57 1.00396 0.00006 0.00056 -0.00501 -0.00445 0.99951 D58 -2.12809 0.00013 0.00155 0.01027 0.01185 -2.11624 D59 -1.05815 -0.00004 -0.00027 0.00291 0.00264 -1.05551 D60 1.05893 -0.00002 -0.00060 0.00440 0.00378 1.06271 D61 3.10700 0.00006 -0.00029 0.00368 0.00337 3.11037 D62 3.10698 -0.00005 -0.00087 0.00417 0.00332 3.11030 D63 -1.05912 -0.00003 -0.00120 0.00565 0.00446 -1.05466 D64 0.98895 0.00005 -0.00090 0.00494 0.00405 0.99300 D65 0.94918 -0.00006 -0.00009 0.00188 0.00186 0.95104 D66 3.06627 -0.00004 -0.00042 0.00337 0.00299 3.06926 D67 -1.16885 0.00004 -0.00011 0.00265 0.00259 -1.16626 D68 1.02387 0.00005 -0.00004 -0.00153 -0.00157 1.02230 D69 -2.14015 0.00022 0.00199 0.05333 0.05536 -2.08479 D70 3.13920 -0.00004 0.00041 -0.00506 -0.00465 3.13454 D71 -0.02483 0.00014 0.00245 0.04980 0.05228 0.02745 D72 -1.00560 -0.00003 0.00009 -0.00419 -0.00411 -1.00971 D73 2.11356 0.00014 0.00212 0.05067 0.05282 2.16638 D74 0.01623 -0.00002 -0.00003 -0.00084 -0.00085 0.01538 D75 -2.08828 -0.00008 -0.00010 -0.00080 -0.00088 -2.08917 D76 2.12172 -0.00005 0.00023 -0.00226 -0.00200 2.11971 D77 2.12860 -0.00010 0.00042 -0.00478 -0.00435 2.12425 D78 0.02409 -0.00015 0.00035 -0.00474 -0.00438 0.01970 D79 -2.04910 -0.00013 0.00069 -0.00620 -0.00551 -2.05460 D80 -2.08073 -0.00009 0.00037 -0.00435 -0.00397 -2.08470 D81 2.09794 -0.00015 0.00030 -0.00431 -0.00400 2.09394 D82 0.02476 -0.00012 0.00063 -0.00577 -0.00512 0.01964 D83 0.00487 0.00000 -0.00031 0.00537 0.00505 0.00992 D84 3.13620 -0.00007 -0.00139 -0.01104 -0.01242 3.12377 D85 -3.11261 -0.00018 -0.00250 -0.05366 -0.05611 3.11447 D86 0.01872 -0.00025 -0.00358 -0.07007 -0.07359 -0.05487 Item Value Threshold Converged? Maximum Force 0.000730 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.083069 0.001800 NO RMS Displacement 0.008305 0.001200 NO Predicted change in Energy=-5.066513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046542 1.495182 0.047557 2 8 0 0.573550 1.205634 -1.236178 3 6 0 -0.810076 1.011647 -1.194195 4 8 0 -1.341274 0.759295 -2.262322 5 8 0 2.249932 1.667563 0.141925 6 6 0 -0.086214 1.544471 1.045783 7 1 0 -0.138875 2.574029 1.486116 8 6 0 -1.345698 1.226101 0.201990 9 1 0 -2.055642 2.093464 0.188406 10 6 0 -2.049699 -0.012172 0.771832 11 1 0 -2.978381 -0.232050 0.189631 12 6 0 0.055808 0.507198 2.168224 13 1 0 0.952179 0.736806 2.795624 14 6 0 -1.078039 -1.199437 0.723217 15 1 0 -0.805416 -1.413303 -0.342558 16 1 0 -1.591018 -2.106852 1.130956 17 6 0 0.172478 -0.886490 1.538532 18 1 0 1.083762 -0.919878 0.886153 19 1 0 0.309137 -1.644980 2.349002 20 6 0 -1.228898 0.546388 2.951771 21 6 0 -2.327525 0.282560 2.222527 22 1 0 -3.353791 0.244226 2.596868 23 1 0 -1.208938 0.807508 4.013050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398405 0.000000 3 C 2.285342 1.397789 0.000000 4 O 3.402754 2.217823 1.219322 0.000000 5 O 1.219331 2.218739 3.402807 4.416120 0.000000 6 C 1.510636 2.399468 2.413583 3.624257 2.507926 7 H 2.153735 3.129048 3.174212 4.334722 2.887028 8 C 2.412274 2.398387 1.510700 2.508139 3.623128 9 H 3.162488 3.119348 2.152522 2.880347 4.326838 10 C 3.519005 3.520879 2.539711 3.209847 4.658876 11 H 4.382181 4.088530 2.857149 3.110459 5.562918 12 C 2.540648 3.513662 3.508574 4.652433 3.204141 13 H 2.852351 4.076590 4.370325 5.553670 3.097191 14 C 3.497332 3.514447 2.938906 3.580414 4.430912 15 H 3.470046 3.091752 2.570154 2.948359 4.365961 16 H 4.594031 4.610991 3.967522 4.448764 5.475152 17 C 2.942678 3.498122 3.469314 4.409824 3.576243 18 H 2.556783 3.046704 3.412515 4.314315 2.934055 19 H 3.962453 4.587966 4.567774 5.456071 4.428411 20 C 3.809500 4.606771 4.192960 5.219648 4.610263 21 C 4.193479 4.607704 3.808964 4.616691 5.215386 22 H 5.237060 5.571405 4.629425 5.284624 6.281269 23 H 4.613590 5.557891 5.226487 6.276952 5.262041 6 7 8 9 10 6 C 0.000000 7 H 1.121007 0.000000 8 C 1.549080 2.218629 0.000000 9 H 2.217011 2.364105 1.120947 0.000000 10 C 2.520607 3.293917 1.534163 2.184976 0.000000 11 H 3.500522 4.197350 2.189066 2.501891 1.117924 12 C 1.534920 2.185170 2.519349 3.300628 2.579306 13 H 2.189184 2.506113 3.499513 4.205365 3.697023 14 C 2.935438 3.962712 2.495306 3.476338 1.534954 15 H 3.345620 4.437020 2.748617 3.760639 2.180201 16 H 3.950171 4.913808 3.468680 4.329772 2.174177 17 C 2.493851 3.474893 2.924764 3.958217 2.508054 18 H 2.732643 3.749958 3.312942 4.407146 3.264288 19 H 3.468037 4.329588 3.948576 4.923040 3.273781 20 C 2.436121 2.729034 2.834951 3.273092 2.395378 21 C 2.828536 3.253202 2.436560 2.736958 1.506177 22 H 3.843639 4.122795 3.275967 3.302356 2.257687 23 H 3.257037 3.263591 3.836418 4.122922 3.447354 11 12 13 14 15 11 H 0.000000 12 C 3.696975 0.000000 13 H 4.814477 1.117959 0.000000 14 C 2.198147 2.507241 3.487936 0.000000 15 H 2.529893 3.276287 4.190501 1.120687 0.000000 16 H 2.515104 3.259021 4.162375 1.119286 1.808155 17 C 3.489375 1.533782 2.196202 1.525277 2.184562 18 H 4.178427 2.176452 2.531403 2.185883 2.306987 19 H 4.179358 2.174564 2.507166 2.183104 2.922396 20 C 3.360963 1.505308 2.194935 2.834980 3.856466 21 C 2.195701 2.394512 3.360244 2.450603 3.431097 22 H 2.482451 3.446484 4.338608 3.282342 4.228693 23 H 4.339371 2.256800 2.481441 3.855899 4.905726 16 17 18 19 20 16 H 0.000000 17 C 2.182962 0.000000 18 H 2.936543 1.121228 0.000000 19 H 2.303813 1.118412 1.807138 0.000000 20 C 3.238237 2.452394 3.430031 2.744263 0.000000 21 C 2.728233 2.843332 3.855986 3.268546 1.344761 22 H 3.283875 3.851385 4.896280 4.128871 2.175414 23 H 4.116545 3.301692 4.244740 3.329910 1.093113 21 22 23 21 C 0.000000 22 H 1.093080 0.000000 23 H 2.175495 2.631207 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 -1.414421 -1.140545 -0.197667 2 8 0 -2.146575 0.004617 0.131103 3 6 0 -1.403643 1.144752 -0.188210 4 8 0 -1.945003 2.211663 0.047108 5 8 0 -1.954758 -2.204441 0.053192 6 6 0 -0.088339 -0.776770 -0.823122 7 1 0 -0.052884 -1.186941 -1.865792 8 6 0 -0.085461 0.772305 -0.825309 9 1 0 -0.060942 1.177146 -1.870309 10 6 0 1.127727 1.287645 -0.040288 11 1 0 1.157501 2.404948 -0.062725 12 6 0 1.115663 -1.291569 -0.022285 13 1 0 1.134572 -2.409352 -0.028331 14 6 0 1.039249 0.770322 1.402152 15 1 0 0.113325 1.175559 1.886290 16 1 0 1.918871 1.150979 1.980221 17 6 0 1.019079 -0.754794 1.411253 18 1 0 0.073397 -1.131079 1.881623 19 1 0 1.875823 -1.152234 2.010317 20 6 0 2.340154 -0.685056 -0.653725 21 6 0 2.343505 0.659607 -0.669590 22 1 0 3.139494 1.295953 -1.064922 23 1 0 3.110445 -1.335067 -1.076848 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963425 0.9036609 0.6747953 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 475.4465649820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition structures experiment\TDAC(iii)-exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000845 -0.000202 -0.001530 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159771220873 A.U. after 12 cycles NFock= 11 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 -0.000565004 -0.000295711 -0.000085242 2 8 0.000871667 -0.000859156 0.000032821 3 6 -0.000289820 0.003807202 -0.000013122 4 8 -0.000510391 -0.001548428 -0.001015050 5 8 0.001227053 0.000369937 -0.000022632 6 6 -0.000030634 0.000478214 -0.000801281 7 1 -0.000080221 -0.000035322 -0.000089537 8 6 0.000277221 -0.000417786 -0.000230902 9 1 -0.000065879 0.000051375 -0.000071808 10 6 -0.000550900 -0.000369180 0.002195629 11 1 -0.000203368 -0.000174639 0.000206743 12 6 -0.000701521 -0.000217937 0.001569532 13 1 -0.000005158 -0.000055266 0.000401858 14 6 0.000031673 -0.000082243 -0.000252985 15 1 -0.000089929 -0.000000023 0.000028576 16 1 0.000050737 -0.000013635 -0.000092970 17 6 0.000317208 -0.000126026 -0.000567107 18 1 -0.000191999 -0.000286401 0.000019293 19 1 -0.000043960 -0.000297817 0.000325977 20 6 -0.000675465 0.003187245 -0.001647241 21 6 0.001002375 -0.001935278 0.000048383 22 1 -0.000063327 0.000493220 -0.000287725 23 1 0.000289641 -0.001672346 0.000348789 ------------------------------------------------------------------- Cartesian Forces: Max 0.003807202 RMS 0.000883256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001503281 RMS 0.000341220 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 6 8 7 9 10 11 DE= 1.10D-04 DEPred=-5.07D-05 R=-2.18D+00 Trust test=-2.18D+00 RLast= 1.55D-01 DXMaxT set to 3.57D-01 ITU= -1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00320 0.00390 0.00517 0.00797 0.00838 Eigenvalues --- 0.01257 0.01563 0.01802 0.02155 0.02762 Eigenvalues --- 0.03406 0.03851 0.04392 0.04567 0.04715 Eigenvalues --- 0.04986 0.05103 0.05200 0.05519 0.05731 Eigenvalues --- 0.05980 0.06303 0.07637 0.07777 0.08275 Eigenvalues --- 0.08693 0.08838 0.08960 0.10011 0.10495 Eigenvalues --- 0.12068 0.15522 0.15882 0.15988 0.18912 Eigenvalues --- 0.20257 0.23572 0.24032 0.24517 0.24963 Eigenvalues --- 0.25494 0.25846 0.26497 0.27612 0.28667 Eigenvalues --- 0.28819 0.32777 0.35375 0.36510 0.36978 Eigenvalues --- 0.37224 0.37228 0.37230 0.37230 0.37236 Eigenvalues --- 0.37357 0.37521 0.39507 0.40059 0.41018 Eigenvalues --- 0.48104 0.69901 0.93413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-5.40004248D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.23247 0.69579 0.07174 Iteration 1 RMS(Cart)= 0.00549736 RMS(Int)= 0.00008709 Iteration 2 RMS(Cart)= 0.00007740 RMS(Int)= 0.00000998 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64260 0.00021 0.00035 -0.00015 0.00021 2.64281 R2 2.30420 0.00126 0.00129 -0.00047 0.00082 2.30502 R3 2.85469 0.00062 0.00022 0.00032 0.00055 2.85523 R4 2.64144 0.00083 0.00107 0.00005 0.00113 2.64257 R5 2.30419 0.00143 0.00151 -0.00080 0.00071 2.30489 R6 2.85481 0.00060 0.00027 0.00041 0.00067 2.85548 R7 2.11840 -0.00006 0.00016 -0.00009 0.00007 2.11847 R8 2.92734 0.00015 -0.00004 0.00050 0.00046 2.92779 R9 2.90058 0.00120 0.00315 -0.00110 0.00205 2.90263 R10 2.11828 0.00008 -0.00012 0.00038 0.00026 2.11854 R11 2.89915 0.00150 0.00306 0.00005 0.00311 2.90226 R12 2.11257 0.00010 0.00055 -0.00038 0.00017 2.11274 R13 2.90064 0.00003 -0.00004 0.00007 0.00003 2.90067 R14 2.84626 -0.00096 -0.00144 -0.00151 -0.00294 2.84332 R15 2.11264 0.00021 -0.00011 0.00028 0.00017 2.11281 R16 2.89843 0.00070 0.00188 0.00045 0.00233 2.90076 R17 2.84462 -0.00056 -0.00165 0.00005 -0.00161 2.84301 R18 2.11779 -0.00005 -0.00122 0.00079 -0.00042 2.11737 R19 2.11514 -0.00005 0.00075 -0.00069 0.00006 2.11520 R20 2.88235 -0.00014 0.00116 -0.00085 0.00031 2.88267 R21 2.11881 -0.00016 -0.00146 0.00101 -0.00045 2.11836 R22 2.11349 0.00043 0.00118 -0.00045 0.00073 2.11422 R23 2.54123 -0.00066 -0.00060 -0.00044 -0.00103 2.54020 R24 2.06568 -0.00006 -0.00007 0.00016 0.00008 2.06577 R25 2.06562 -0.00006 -0.00030 0.00034 0.00004 2.06566 A1 2.01987 -0.00005 0.00005 -0.00046 -0.00039 2.01948 A2 1.93879 -0.00009 -0.00051 0.00025 -0.00026 1.93852 A3 2.32444 0.00014 0.00037 0.00030 0.00068 2.32512 A4 1.91343 0.00002 -0.00009 0.00020 0.00009 1.91353 A5 2.01933 0.00007 0.00013 -0.00019 -0.00002 2.01931 A6 1.93801 -0.00007 0.00049 -0.00012 0.00037 1.93838 A7 2.32474 0.00004 0.00019 0.00041 0.00064 2.32538 A8 1.90155 -0.00004 -0.00079 0.00048 -0.00031 1.90124 A9 1.81628 0.00020 0.00103 -0.00031 0.00072 1.81699 A10 1.97337 0.00014 0.00185 -0.00006 0.00180 1.97518 A11 1.94392 -0.00008 -0.00140 0.00038 -0.00102 1.94290 A12 1.91533 -0.00004 -0.00023 -0.00048 -0.00071 1.91462 A13 1.91205 -0.00019 -0.00045 0.00003 -0.00043 1.91162 A14 1.81762 -0.00005 -0.00067 0.00017 -0.00052 1.81710 A15 1.89990 -0.00024 0.00055 -0.00059 -0.00003 1.89987 A16 1.97295 0.00051 0.00282 -0.00030 0.00254 1.97549 A17 1.94176 0.00009 0.00057 -0.00033 0.00024 1.94200 A18 1.91416 -0.00029 0.00006 -0.00067 -0.00062 1.91354 A19 1.91602 -0.00002 -0.00313 0.00162 -0.00152 1.91451 A20 1.92465 -0.00001 0.00058 0.00024 0.00082 1.92547 A21 1.89870 0.00011 -0.00047 0.00042 -0.00005 1.89865 A22 1.85924 0.00018 0.00198 0.00087 0.00285 1.86209 A23 1.93610 -0.00014 0.00013 -0.00053 -0.00039 1.93571 A24 1.96802 -0.00007 -0.00100 -0.00085 -0.00185 1.96617 A25 1.87405 -0.00005 -0.00120 -0.00007 -0.00127 1.87278 A26 1.92387 0.00005 0.00192 -0.00011 0.00181 1.92568 A27 1.89745 0.00007 -0.00250 0.00014 -0.00235 1.89510 A28 1.85884 0.00005 0.00167 -0.00104 0.00062 1.85946 A29 1.93482 -0.00002 0.00021 0.00009 0.00030 1.93511 A30 1.96798 -0.00001 -0.00141 -0.00016 -0.00156 1.96642 A31 1.87788 -0.00015 0.00004 0.00108 0.00111 1.87899 A32 1.90892 0.00003 0.00228 -0.00087 0.00141 1.91033 A33 1.90225 -0.00006 -0.00209 0.00109 -0.00100 1.90125 A34 1.92129 0.00001 -0.00022 -0.00053 -0.00075 1.92055 A35 1.87886 -0.00003 -0.00054 0.00028 -0.00026 1.87860 A36 1.92629 0.00017 0.00039 0.00062 0.00101 1.92731 A37 1.92555 -0.00013 0.00015 -0.00057 -0.00041 1.92514 A38 1.92146 -0.00014 -0.00011 0.00019 0.00008 1.92154 A39 1.90473 0.00019 0.00066 -0.00002 0.00064 1.90537 A40 1.90501 0.00009 0.00086 0.00016 0.00102 1.90603 A41 1.92754 0.00008 -0.00116 -0.00005 -0.00120 1.92634 A42 1.92665 -0.00017 0.00007 -0.00047 -0.00040 1.92625 A43 1.87773 -0.00004 -0.00031 0.00021 -0.00010 1.87762 A44 1.99310 0.00019 0.00101 -0.00027 0.00074 1.99384 A45 2.08978 -0.00021 -0.00140 0.00019 -0.00114 2.08864 A46 2.19972 0.00005 0.00066 0.00019 0.00092 2.20064 A47 1.99326 0.00021 0.00008 0.00007 0.00011 1.99337 A48 2.08998 -0.00028 -0.00135 0.00010 -0.00125 2.08873 A49 2.19963 0.00008 0.00148 -0.00005 0.00142 2.20105 D1 3.12486 0.00031 0.01086 -0.00333 0.00753 3.13238 D2 -0.02931 0.00024 0.00619 0.00317 0.00936 -0.01995 D3 -2.06430 0.00006 0.00004 -0.00054 -0.00050 -2.06480 D4 0.01098 0.00007 -0.00141 -0.00004 -0.00145 0.00953 D5 2.08434 0.00004 -0.00034 -0.00023 -0.00058 2.08376 D6 1.06176 -0.00003 -0.00574 0.00748 0.00175 1.06351 D7 3.13703 -0.00003 -0.00719 0.00798 0.00080 3.13783 D8 -1.07279 -0.00005 -0.00612 0.00779 0.00167 -1.07112 D9 3.13397 0.00043 0.01896 -0.00308 0.01587 -3.13335 D10 0.03615 -0.00045 -0.00858 -0.00514 -0.01372 0.02243 D11 -0.02792 0.00048 0.00736 0.00490 0.01226 -0.01566 D12 2.04478 0.00044 0.00793 0.00433 0.01225 2.05704 D13 -2.10444 0.00058 0.00623 0.00577 0.01200 -2.09244 D14 -3.11540 -0.00062 -0.02668 0.00238 -0.02430 -3.13970 D15 -1.04270 -0.00066 -0.02611 0.00180 -0.02431 -1.06701 D16 1.09127 -0.00051 -0.02781 0.00325 -0.02457 1.06670 D17 0.00973 -0.00031 -0.00342 -0.00279 -0.00621 0.00352 D18 -2.03414 -0.00004 -0.00396 -0.00203 -0.00599 -2.04014 D19 2.12590 0.00012 -0.00044 -0.00339 -0.00383 2.12207 D20 2.05582 -0.00027 -0.00444 -0.00222 -0.00666 2.04916 D21 0.01195 0.00000 -0.00498 -0.00147 -0.00645 0.00550 D22 -2.11119 0.00016 -0.00146 -0.00283 -0.00428 -2.11547 D23 -2.10510 -0.00049 -0.00595 -0.00256 -0.00852 -2.11362 D24 2.13421 -0.00022 -0.00650 -0.00180 -0.00830 2.12591 D25 0.01107 -0.00006 -0.00298 -0.00316 -0.00613 0.00493 D26 1.14172 -0.00003 0.00095 0.00242 0.00338 1.14510 D27 -0.98235 -0.00009 0.00110 0.00229 0.00339 -0.97895 D28 -3.00123 0.00002 0.00141 0.00151 0.00293 -2.99830 D29 -0.98511 -0.00005 0.00086 0.00219 0.00305 -0.98205 D30 -3.10917 -0.00011 0.00100 0.00207 0.00307 -3.10611 D31 1.15512 0.00000 0.00132 0.00128 0.00261 1.15773 D32 -3.12447 0.00018 0.00305 0.00201 0.00507 -3.11940 D33 1.03465 0.00013 0.00319 0.00189 0.00508 1.03973 D34 -0.98424 0.00024 0.00351 0.00110 0.00462 -0.97962 D35 -1.15290 -0.00003 0.00143 0.00118 0.00261 -1.15029 D36 0.97406 -0.00014 0.00166 0.00095 0.00260 0.97666 D37 2.98930 -0.00005 0.00106 0.00153 0.00258 2.99189 D38 3.11053 -0.00010 0.00052 0.00159 0.00212 3.11265 D39 -1.04570 -0.00020 0.00075 0.00136 0.00212 -1.04359 D40 0.96955 -0.00012 0.00015 0.00194 0.00209 0.97164 D41 0.97202 -0.00001 0.00181 0.00139 0.00321 0.97523 D42 3.09898 -0.00011 0.00204 0.00116 0.00321 3.10218 D43 -1.16896 -0.00003 0.00144 0.00174 0.00318 -1.16578 D44 -1.08416 0.00009 -0.00148 0.00246 0.00097 -1.08319 D45 -3.13400 0.00014 -0.00093 0.00199 0.00106 -3.13293 D46 1.03510 0.00032 0.00034 0.00233 0.00266 1.03777 D47 1.03581 0.00006 -0.00098 0.00269 0.00171 1.03752 D48 -1.01402 0.00011 -0.00043 0.00223 0.00180 -1.01222 D49 -3.12811 0.00029 0.00084 0.00256 0.00340 -3.12470 D50 -3.08981 -0.00015 -0.00294 0.00126 -0.00168 -3.09149 D51 1.14354 -0.00010 -0.00238 0.00079 -0.00159 1.14195 D52 -0.97054 0.00008 -0.00112 0.00113 0.00001 -0.97053 D53 -1.03228 0.00012 0.00389 0.00457 0.00847 -1.02382 D54 2.13515 -0.00009 -0.00801 0.00012 -0.00789 2.12726 D55 3.13741 0.00005 0.00245 0.00421 0.00666 -3.13912 D56 0.02166 -0.00016 -0.00946 -0.00025 -0.00970 0.01196 D57 0.99951 0.00031 0.00375 0.00546 0.00921 1.00872 D58 -2.11624 0.00010 -0.00816 0.00101 -0.00715 -2.12339 D59 -1.05551 -0.00022 -0.00219 0.00161 -0.00058 -1.05608 D60 1.06271 -0.00010 -0.00326 0.00166 -0.00160 1.06111 D61 3.11037 0.00002 -0.00276 0.00198 -0.00078 3.10959 D62 3.11030 -0.00032 -0.00308 0.00161 -0.00147 3.10883 D63 -1.05466 -0.00020 -0.00415 0.00165 -0.00250 -1.05716 D64 0.99300 -0.00008 -0.00365 0.00197 -0.00168 0.99132 D65 0.95104 -0.00020 -0.00148 0.00103 -0.00046 0.95058 D66 3.06926 -0.00008 -0.00255 0.00107 -0.00149 3.06777 D67 -1.16626 0.00004 -0.00205 0.00139 -0.00067 -1.16693 D68 1.02230 0.00030 0.00118 0.00571 0.00689 1.02919 D69 -2.08479 -0.00054 -0.04129 0.00230 -0.03899 -2.12378 D70 3.13454 0.00040 0.00382 0.00478 0.00861 -3.14004 D71 0.02745 -0.00044 -0.03864 0.00137 -0.03727 -0.00982 D72 -1.00971 0.00027 0.00321 0.00554 0.00875 -1.00096 D73 2.16638 -0.00057 -0.03925 0.00213 -0.03712 2.12925 D74 0.01538 -0.00009 0.00063 -0.00320 -0.00257 0.01282 D75 -2.08917 -0.00028 0.00062 -0.00326 -0.00264 -2.09181 D76 2.11971 -0.00018 0.00168 -0.00318 -0.00151 2.11821 D77 2.12425 0.00007 0.00359 -0.00423 -0.00063 2.12362 D78 0.01970 -0.00012 0.00358 -0.00429 -0.00071 0.01899 D79 -2.05460 -0.00002 0.00464 -0.00422 0.00043 -2.05418 D80 -2.08470 0.00005 0.00327 -0.00385 -0.00058 -2.08528 D81 2.09394 -0.00014 0.00325 -0.00391 -0.00066 2.09329 D82 0.01964 -0.00004 0.00432 -0.00384 0.00048 0.02011 D83 0.00992 -0.00029 -0.00407 -0.00785 -0.01191 -0.00199 D84 3.12377 -0.00007 0.00870 -0.00307 0.00563 3.12940 D85 3.11447 0.00061 0.04156 -0.00419 0.03737 -3.13135 D86 -0.05487 0.00083 0.05432 0.00060 0.05491 0.00004 Item Value Threshold Converged? Maximum Force 0.001503 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.049614 0.001800 NO RMS Displacement 0.005498 0.001200 NO Predicted change in Energy=-1.300181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047919 1.492899 0.044297 2 8 0 0.573367 1.200441 -1.238325 3 6 0 -0.812752 1.020344 -1.196818 4 8 0 -1.343065 0.749869 -2.261371 5 8 0 2.252347 1.661945 0.137048 6 6 0 -0.084361 1.546368 1.043285 7 1 0 -0.134817 2.577168 1.481058 8 6 0 -1.345874 1.229510 0.201511 9 1 0 -2.056863 2.096249 0.192293 10 6 0 -2.049166 -0.010748 0.772348 11 1 0 -2.978312 -0.232105 0.191281 12 6 0 0.054344 0.511587 2.169915 13 1 0 0.948625 0.741256 2.800427 14 6 0 -1.076464 -1.197146 0.722895 15 1 0 -0.802755 -1.411146 -0.342339 16 1 0 -1.589636 -2.104746 1.130062 17 6 0 0.172417 -0.883597 1.540792 18 1 0 1.084151 -0.917732 0.889490 19 1 0 0.307648 -1.642675 2.351484 20 6 0 -1.231296 0.553041 2.950174 21 6 0 -2.327705 0.279426 2.222208 22 1 0 -3.355363 0.245447 2.593194 23 1 0 -1.208484 0.781253 4.019000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398517 0.000000 3 C 2.285995 1.398387 0.000000 4 O 3.403675 2.218637 1.219698 0.000000 5 O 1.219764 2.218921 3.403774 4.417158 0.000000 6 C 1.510925 2.399586 2.413568 3.624844 2.508949 7 H 2.153784 3.129208 3.170854 4.336434 2.888346 8 C 2.413366 2.399470 1.511056 2.509153 3.624686 9 H 3.166324 3.125261 2.152908 2.888376 4.331393 10 C 3.518941 3.519583 2.543518 3.206332 4.658811 11 H 4.382668 4.087834 2.860961 3.107057 5.563287 12 C 2.543309 3.515680 3.513628 4.652507 3.207349 13 H 2.858510 4.082057 4.377020 5.556412 3.104988 14 C 3.494258 3.509523 2.944844 3.573204 4.427030 15 H 3.465250 3.084946 2.577281 2.940170 4.359742 16 H 4.591148 4.605660 3.972922 4.439757 5.471277 17 C 2.941723 3.496779 3.477076 4.406965 3.574407 18 H 2.554761 3.045513 3.421558 4.312794 2.930116 19 H 3.962694 4.587008 4.575742 5.452298 4.427877 20 C 3.810811 4.606458 4.194173 5.216458 4.612929 21 C 4.196504 4.608663 3.812319 4.614467 5.218823 22 H 5.238502 5.570230 4.629203 5.279259 6.283751 23 H 4.625588 5.566883 5.236270 6.281891 5.274706 6 7 8 9 10 6 C 0.000000 7 H 1.121044 0.000000 8 C 1.549321 2.218126 0.000000 9 H 2.217503 2.363569 1.121083 0.000000 10 C 2.521601 3.296105 1.535811 2.185397 0.000000 11 H 3.501975 4.200119 2.191182 2.504057 1.118012 12 C 1.536004 2.185619 2.520048 3.298384 2.578910 13 H 2.191533 2.507021 3.501069 4.203728 3.696669 14 C 2.934925 3.963200 2.496615 3.476949 1.534971 15 H 3.344089 4.435940 2.750239 3.763036 2.181097 16 H 3.950192 4.915284 3.469711 4.329674 2.173466 17 C 2.493627 3.474889 2.926449 3.958235 2.507549 18 H 2.731458 3.748354 3.314964 4.408643 3.264049 19 H 3.469157 4.331338 3.950439 4.922659 3.272831 20 C 2.436880 2.730871 2.833000 3.266337 2.393678 21 C 2.833300 3.261545 2.439235 2.737655 1.504619 22 H 3.846305 4.128642 3.275145 3.297862 2.255497 23 H 3.271687 3.289259 3.846172 4.134326 3.445978 11 12 13 14 15 11 H 0.000000 12 C 3.696630 0.000000 13 H 4.814137 1.118048 0.000000 14 C 2.197941 2.508458 3.489201 0.000000 15 H 2.531390 3.277643 4.192511 1.120463 0.000000 16 H 2.513268 3.260240 4.163246 1.119316 1.807824 17 C 3.488942 1.535016 2.197573 1.525442 2.185281 18 H 4.178658 2.177830 2.534224 2.184967 2.306789 19 H 4.177765 2.176689 2.509089 2.183246 2.922890 20 C 3.358573 1.504458 2.193150 2.836882 3.857761 21 C 2.193084 2.393906 3.358863 2.448226 3.429345 22 H 2.477783 3.446171 4.337405 3.282144 4.228174 23 H 4.337121 2.255343 2.477830 3.846531 4.898215 16 17 18 19 20 16 H 0.000000 17 C 2.182828 0.000000 18 H 2.935305 1.120990 0.000000 19 H 2.303273 1.118798 1.807188 0.000000 20 C 3.241149 2.453711 3.430873 2.747353 0.000000 21 C 2.724299 2.840345 3.853581 3.264394 1.344214 22 H 3.283588 3.850652 4.895393 4.128083 2.175709 23 H 4.101248 3.289397 4.235158 3.309787 1.093156 21 22 23 21 C 0.000000 22 H 1.093100 0.000000 23 H 2.175534 2.632319 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 -1.415816 -1.140044 -0.197901 2 8 0 -2.146119 0.006025 0.132304 3 6 0 -1.406769 1.145933 -0.198536 4 8 0 -1.940093 2.213647 0.052888 5 8 0 -1.957065 -2.203477 0.055046 6 6 0 -0.089743 -0.777274 -0.824658 7 1 0 -0.055974 -1.187394 -1.867444 8 6 0 -0.085058 0.772036 -0.828275 9 1 0 -0.054560 1.176167 -1.873538 10 6 0 1.127850 1.286362 -0.038947 11 1 0 1.159102 2.403747 -0.059599 12 6 0 1.117114 -1.292495 -0.026317 13 1 0 1.139735 -2.410285 -0.034422 14 6 0 1.035541 0.767498 1.402717 15 1 0 0.108702 1.171095 1.885952 16 1 0 1.913792 1.148437 1.982743 17 6 0 1.018305 -0.757833 1.409179 18 1 0 0.072814 -1.135402 1.878336 19 1 0 1.875142 -1.154357 2.009435 20 6 0 2.339549 -0.683253 -0.657086 21 6 0 2.346001 0.660935 -0.662506 22 1 0 3.138979 1.299756 -1.059948 23 1 0 3.126640 -1.332513 -1.049438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961281 0.9035391 0.6746443 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 475.4010042736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition structures experiment\TDAC(iii)-exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000397 0.000255 0.000207 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159898427652 A.U. after 12 cycles NFock= 11 Conv=0.23D-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 -0.000160533 -0.000552093 0.000047184 2 8 0.000088651 0.000229312 0.000020288 3 6 0.000130212 -0.000121490 0.000415095 4 8 -0.000215743 -0.000017470 -0.000369534 5 8 0.000235549 0.000249895 -0.000039394 6 6 -0.000067248 0.000322190 -0.000275095 7 1 -0.000022932 -0.000051897 -0.000071386 8 6 -0.000003124 0.000147178 -0.000137489 9 1 0.000016339 -0.000026297 0.000043983 10 6 -0.000028053 -0.000152479 0.000272014 11 1 -0.000075312 -0.000050203 -0.000025031 12 6 -0.000124315 0.000123197 0.000136700 13 1 0.000013918 -0.000017824 0.000111263 14 6 0.000084033 -0.000037786 0.000059964 15 1 -0.000044899 0.000124874 -0.000049105 16 1 0.000070148 -0.000083710 -0.000112890 17 6 0.000066449 0.000107543 -0.000196401 18 1 -0.000025897 -0.000163681 0.000061689 19 1 -0.000081779 0.000012592 0.000201653 20 6 -0.000014794 -0.000459930 -0.000047657 21 6 0.000123597 0.000526019 -0.000040377 22 1 0.000007690 -0.000050964 0.000005786 23 1 0.000028041 -0.000056977 -0.000011261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000552093 RMS 0.000170676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420207 RMS 0.000067533 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 6 8 7 9 10 11 12 DE= -1.27D-04 DEPred=-1.30D-04 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 6.0000D-01 3.4245D-01 Trust test= 9.78D-01 RLast= 1.14D-01 DXMaxT set to 3.57D-01 ITU= 1 -1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00323 0.00371 0.00603 0.00771 0.01016 Eigenvalues --- 0.01087 0.01638 0.02116 0.02233 0.02752 Eigenvalues --- 0.03405 0.03882 0.04413 0.04577 0.04774 Eigenvalues --- 0.04984 0.05104 0.05202 0.05605 0.05728 Eigenvalues --- 0.05980 0.06288 0.07675 0.07892 0.08210 Eigenvalues --- 0.08641 0.08828 0.08985 0.10019 0.10482 Eigenvalues --- 0.12024 0.15634 0.15916 0.15999 0.18932 Eigenvalues --- 0.20310 0.23693 0.24089 0.24605 0.24950 Eigenvalues --- 0.25656 0.25951 0.26564 0.27639 0.28878 Eigenvalues --- 0.29133 0.34773 0.35328 0.36461 0.36746 Eigenvalues --- 0.37219 0.37227 0.37230 0.37231 0.37238 Eigenvalues --- 0.37331 0.37634 0.39782 0.40625 0.41657 Eigenvalues --- 0.48663 0.68893 0.96960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.52087663D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.42561 0.11752 0.40476 0.05211 Iteration 1 RMS(Cart)= 0.00204477 RMS(Int)= 0.00000930 Iteration 2 RMS(Cart)= 0.00000473 RMS(Int)= 0.00000796 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64281 -0.00004 0.00010 -0.00018 -0.00008 2.64273 R2 2.30502 0.00026 0.00033 -0.00025 0.00008 2.30510 R3 2.85523 0.00003 -0.00016 0.00044 0.00028 2.85552 R4 2.64257 0.00011 0.00002 0.00018 0.00020 2.64277 R5 2.30489 0.00042 0.00051 -0.00036 0.00015 2.30505 R6 2.85548 -0.00003 -0.00020 0.00033 0.00013 2.85561 R7 2.11847 -0.00007 0.00006 -0.00011 -0.00005 2.11841 R8 2.92779 -0.00006 -0.00028 0.00041 0.00013 2.92792 R9 2.90263 0.00027 0.00079 -0.00001 0.00078 2.90340 R10 2.11854 -0.00003 -0.00021 0.00035 0.00014 2.11868 R11 2.90226 0.00009 0.00013 0.00007 0.00020 2.90246 R12 2.11274 0.00009 0.00023 -0.00024 -0.00001 2.11273 R13 2.90067 0.00004 -0.00004 0.00044 0.00041 2.90108 R14 2.84332 -0.00003 0.00076 -0.00150 -0.00074 2.84258 R15 2.11281 0.00007 -0.00016 0.00039 0.00022 2.11303 R16 2.90076 0.00002 -0.00016 0.00028 0.00013 2.90089 R17 2.84301 -0.00011 -0.00010 -0.00019 -0.00030 2.84271 R18 2.11737 0.00001 -0.00050 0.00086 0.00036 2.11773 R19 2.11520 -0.00001 0.00042 -0.00067 -0.00025 2.11495 R20 2.88267 -0.00003 0.00052 -0.00076 -0.00023 2.88244 R21 2.11836 -0.00005 -0.00063 0.00102 0.00039 2.11875 R22 2.11422 0.00013 0.00030 -0.00027 0.00003 2.11425 R23 2.54020 -0.00015 0.00021 -0.00041 -0.00021 2.53999 R24 2.06577 -0.00002 -0.00010 0.00010 0.00000 2.06577 R25 2.06566 0.00000 -0.00021 0.00032 0.00012 2.06577 A1 2.01948 0.00000 0.00026 -0.00053 -0.00029 2.01919 A2 1.93852 -0.00004 -0.00016 0.00018 0.00000 1.93853 A3 2.32512 0.00004 -0.00016 0.00027 0.00009 2.32521 A4 1.91353 0.00000 -0.00011 0.00015 0.00004 1.91357 A5 2.01931 0.00004 0.00008 -0.00016 -0.00005 2.01926 A6 1.93838 -0.00001 0.00009 -0.00025 -0.00015 1.93823 A7 2.32538 -0.00002 -0.00026 0.00032 0.00008 2.32546 A8 1.90124 -0.00001 -0.00033 0.00045 0.00013 1.90136 A9 1.81699 0.00005 0.00023 -0.00036 -0.00012 1.81687 A10 1.97518 0.00001 0.00014 -0.00021 -0.00008 1.97510 A11 1.94290 -0.00004 -0.00029 -0.00009 -0.00038 1.94252 A12 1.91462 0.00004 0.00026 -0.00017 0.00009 1.91471 A13 1.91162 -0.00005 -0.00003 0.00036 0.00033 1.91195 A14 1.81710 0.00000 -0.00012 0.00023 0.00010 1.81720 A15 1.89987 0.00001 0.00038 -0.00052 -0.00014 1.89973 A16 1.97549 0.00002 0.00028 0.00031 0.00059 1.97608 A17 1.94200 -0.00002 0.00020 -0.00049 -0.00029 1.94171 A18 1.91354 0.00001 0.00037 -0.00104 -0.00067 1.91288 A19 1.91451 -0.00001 -0.00103 0.00141 0.00038 1.91489 A20 1.92547 -0.00002 -0.00010 0.00032 0.00022 1.92569 A21 1.89865 0.00000 -0.00026 0.00013 -0.00013 1.89852 A22 1.86209 0.00001 -0.00041 -0.00008 -0.00048 1.86161 A23 1.93571 0.00000 0.00029 -0.00053 -0.00024 1.93547 A24 1.96617 0.00001 0.00042 -0.00087 -0.00045 1.96571 A25 1.87278 0.00001 0.00000 0.00110 0.00110 1.87388 A26 1.92568 0.00005 0.00014 0.00044 0.00058 1.92626 A27 1.89510 -0.00002 -0.00015 0.00023 0.00008 1.89518 A28 1.85946 0.00006 0.00066 0.00042 0.00108 1.86055 A29 1.93511 -0.00001 -0.00003 -0.00006 -0.00009 1.93502 A30 1.96642 -0.00003 0.00001 -0.00046 -0.00044 1.96598 A31 1.87899 -0.00005 -0.00064 -0.00055 -0.00120 1.87779 A32 1.91033 -0.00004 0.00057 -0.00147 -0.00089 1.90944 A33 1.90125 0.00004 -0.00069 0.00126 0.00056 1.90181 A34 1.92055 -0.00002 0.00030 -0.00019 0.00011 1.92065 A35 1.87860 -0.00002 -0.00018 0.00011 -0.00007 1.87853 A36 1.92731 0.00007 -0.00034 0.00059 0.00024 1.92755 A37 1.92514 -0.00002 0.00033 -0.00029 0.00004 1.92518 A38 1.92154 0.00001 -0.00013 -0.00012 -0.00025 1.92129 A39 1.90537 0.00005 0.00005 0.00035 0.00040 1.90577 A40 1.90603 -0.00006 -0.00004 -0.00018 -0.00022 1.90581 A41 1.92634 -0.00001 -0.00002 0.00021 0.00019 1.92652 A42 1.92625 0.00000 0.00027 -0.00043 -0.00017 1.92608 A43 1.87762 0.00000 -0.00013 0.00018 0.00005 1.87768 A44 1.99384 0.00004 0.00019 -0.00031 -0.00009 1.99375 A45 2.08864 -0.00004 -0.00021 0.00003 -0.00012 2.08852 A46 2.20064 0.00000 -0.00012 0.00022 0.00017 2.20080 A47 1.99337 0.00002 -0.00001 0.00018 0.00016 1.99353 A48 2.08873 -0.00001 -0.00012 -0.00003 -0.00014 2.08859 A49 2.20105 -0.00001 0.00009 -0.00016 -0.00006 2.20099 D1 3.13238 0.00006 0.00213 0.00318 0.00530 3.13769 D2 -0.01995 -0.00008 -0.00165 -0.00358 -0.00523 -0.02519 D3 -2.06480 0.00009 0.00030 0.00410 0.00440 -2.06039 D4 0.00953 0.00006 -0.00007 0.00403 0.00396 0.01349 D5 2.08376 0.00004 0.00011 0.00414 0.00425 2.08800 D6 1.06351 -0.00009 -0.00437 -0.00426 -0.00863 1.05488 D7 3.13783 -0.00011 -0.00474 -0.00433 -0.00907 3.12876 D8 -1.07112 -0.00013 -0.00456 -0.00423 -0.00879 -1.07991 D9 -3.13335 0.00000 0.00208 -0.00380 -0.00172 -3.13507 D10 0.02243 0.00007 0.00277 0.00155 0.00432 0.02675 D11 -0.01566 -0.00003 -0.00270 0.00099 -0.00171 -0.01737 D12 2.05704 -0.00005 -0.00235 0.00029 -0.00206 2.05497 D13 -2.09244 -0.00004 -0.00321 0.00194 -0.00128 -2.09372 D14 -3.13970 0.00006 -0.00184 0.00760 0.00576 -3.13394 D15 -1.06701 0.00003 -0.00150 0.00690 0.00541 -1.06160 D16 1.06670 0.00004 -0.00235 0.00855 0.00619 1.07290 D17 0.00352 -0.00002 0.00159 -0.00288 -0.00129 0.00223 D18 -2.04014 -0.00002 0.00112 -0.00216 -0.00104 -2.04118 D19 2.12207 0.00001 0.00203 -0.00291 -0.00088 2.12119 D20 2.04916 -0.00002 0.00120 -0.00259 -0.00139 2.04777 D21 0.00550 -0.00002 0.00073 -0.00187 -0.00114 0.00436 D22 -2.11547 0.00000 0.00164 -0.00262 -0.00098 -2.11646 D23 -2.11362 -0.00004 0.00132 -0.00261 -0.00130 -2.11492 D24 2.12591 -0.00003 0.00085 -0.00189 -0.00105 2.12486 D25 0.00493 -0.00001 0.00176 -0.00265 -0.00089 0.00404 D26 1.14510 0.00000 -0.00140 0.00231 0.00091 1.14601 D27 -0.97895 -0.00001 -0.00135 0.00196 0.00061 -0.97835 D28 -2.99830 0.00003 -0.00088 0.00228 0.00140 -2.99690 D29 -0.98205 -0.00002 -0.00126 0.00199 0.00074 -0.98132 D30 -3.10611 -0.00003 -0.00121 0.00165 0.00043 -3.10567 D31 1.15773 0.00001 -0.00074 0.00196 0.00122 1.15896 D32 -3.11940 0.00003 -0.00105 0.00198 0.00093 -3.11847 D33 1.03973 0.00002 -0.00100 0.00163 0.00063 1.04035 D34 -0.97962 0.00007 -0.00053 0.00194 0.00142 -0.97820 D35 -1.15029 0.00000 -0.00069 0.00117 0.00048 -1.14981 D36 0.97666 -0.00002 -0.00055 0.00080 0.00024 0.97690 D37 2.99189 -0.00001 -0.00089 0.00210 0.00121 2.99310 D38 3.11265 -0.00002 -0.00094 0.00138 0.00044 3.11308 D39 -1.04359 -0.00004 -0.00080 0.00100 0.00020 -1.04339 D40 0.97164 -0.00003 -0.00114 0.00230 0.00116 0.97280 D41 0.97523 0.00001 -0.00076 0.00175 0.00098 0.97621 D42 3.10218 -0.00001 -0.00063 0.00137 0.00074 3.10293 D43 -1.16578 0.00000 -0.00096 0.00267 0.00171 -1.16407 D44 -1.08319 0.00002 -0.00143 0.00349 0.00207 -1.08112 D45 -3.13293 0.00004 -0.00114 0.00347 0.00233 -3.13060 D46 1.03777 0.00007 -0.00129 0.00315 0.00186 1.03963 D47 1.03752 -0.00001 -0.00153 0.00364 0.00211 1.03963 D48 -1.01222 0.00002 -0.00124 0.00361 0.00237 -1.00985 D49 -3.12470 0.00004 -0.00140 0.00330 0.00190 -3.12280 D50 -3.09149 0.00001 -0.00083 0.00295 0.00212 -3.08936 D51 1.14195 0.00003 -0.00054 0.00292 0.00239 1.14434 D52 -0.97053 0.00005 -0.00069 0.00261 0.00192 -0.96861 D53 -1.02382 -0.00010 -0.00252 -0.00088 -0.00339 -1.02721 D54 2.12726 0.00001 -0.00013 0.00037 0.00024 2.12750 D55 -3.13912 -0.00009 -0.00238 -0.00070 -0.00307 3.14100 D56 0.01196 0.00002 0.00001 0.00055 0.00056 0.01252 D57 1.00872 -0.00009 -0.00301 -0.00023 -0.00325 1.00547 D58 -2.12339 0.00002 -0.00063 0.00101 0.00038 -2.12301 D59 -1.05608 -0.00001 -0.00099 0.00232 0.00132 -1.05476 D60 1.06111 0.00002 -0.00107 0.00273 0.00166 1.06277 D61 3.10959 0.00002 -0.00122 0.00304 0.00183 3.11142 D62 3.10883 -0.00006 -0.00105 0.00166 0.00061 3.10943 D63 -1.05716 -0.00003 -0.00113 0.00207 0.00094 -1.05622 D64 0.99132 -0.00003 -0.00128 0.00239 0.00111 0.99243 D65 0.95058 0.00002 -0.00062 0.00264 0.00201 0.95259 D66 3.06777 0.00005 -0.00070 0.00305 0.00235 3.07012 D67 -1.16693 0.00005 -0.00085 0.00337 0.00252 -1.16442 D68 1.02919 -0.00013 -0.00326 -0.00018 -0.00343 1.02575 D69 -2.12378 -0.00007 -0.00202 -0.00513 -0.00716 -2.13094 D70 -3.14004 -0.00004 -0.00263 0.00037 -0.00226 3.14089 D71 -0.00982 0.00002 -0.00140 -0.00458 -0.00598 -0.01580 D72 -1.00096 -0.00011 -0.00311 -0.00038 -0.00349 -1.00445 D73 2.12925 -0.00004 -0.00187 -0.00534 -0.00721 2.12204 D74 0.01282 -0.00002 0.00185 -0.00373 -0.00188 0.01093 D75 -2.09181 -0.00008 0.00188 -0.00422 -0.00234 -2.09415 D76 2.11821 -0.00008 0.00188 -0.00431 -0.00242 2.11578 D77 2.12362 -0.00004 0.00254 -0.00530 -0.00277 2.12085 D78 0.01899 -0.00010 0.00257 -0.00580 -0.00323 0.01576 D79 -2.05418 -0.00010 0.00257 -0.00589 -0.00331 -2.05749 D80 -2.08528 -0.00003 0.00231 -0.00498 -0.00267 -2.08795 D81 2.09329 -0.00009 0.00234 -0.00547 -0.00314 2.09015 D82 0.02011 -0.00010 0.00234 -0.00556 -0.00322 0.01690 D83 -0.00199 0.00014 0.00440 -0.00040 0.00400 0.00201 D84 3.12940 0.00002 0.00183 -0.00174 0.00009 3.12950 D85 -3.13135 0.00007 0.00308 0.00493 0.00800 -3.12335 D86 0.00004 -0.00005 0.00051 0.00359 0.00410 0.00414 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.012033 0.001800 NO RMS Displacement 0.002044 0.001200 NO Predicted change in Energy=-7.963964D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048240 1.490159 0.043127 2 8 0 0.572766 1.201866 -1.240050 3 6 0 -0.813183 1.019813 -1.197856 4 8 0 -1.344420 0.754442 -2.263327 5 8 0 2.251876 1.666048 0.133930 6 6 0 -0.084022 1.545682 1.042248 7 1 0 -0.133918 2.577042 1.478691 8 6 0 -1.345837 1.229060 0.200714 9 1 0 -2.056399 2.096243 0.191663 10 6 0 -2.048870 -0.010906 0.772789 11 1 0 -2.978127 -0.233113 0.192230 12 6 0 0.054192 0.511888 2.170406 13 1 0 0.948139 0.741776 2.801519 14 6 0 -1.075819 -1.197317 0.723775 15 1 0 -0.801355 -1.409926 -0.341743 16 1 0 -1.588866 -2.105523 1.129381 17 6 0 0.172137 -0.884155 1.543006 18 1 0 1.085073 -0.920262 0.893144 19 1 0 0.305057 -1.642308 2.354965 20 6 0 -1.231382 0.552559 2.950508 21 6 0 -2.327745 0.281456 2.221740 22 1 0 -3.355556 0.247498 2.592486 23 1 0 -1.208076 0.774886 4.020566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398474 0.000000 3 C 2.286079 1.398492 0.000000 4 O 3.403796 2.218758 1.219779 0.000000 5 O 1.219804 2.218715 3.403801 4.417149 0.000000 6 C 1.511074 2.399680 2.413770 3.625119 2.509173 7 H 2.153986 3.127629 3.170216 4.334729 2.886227 8 C 2.413423 2.399495 1.511126 2.509334 3.624770 9 H 3.166731 3.124455 2.152917 2.886922 4.330085 10 C 3.518194 3.520698 2.544160 3.209362 4.660121 11 H 4.382183 4.088940 2.861668 3.110309 5.564453 12 C 2.543711 3.517982 3.515042 4.655420 3.210784 13 H 2.859865 4.084956 4.378877 5.559554 3.109669 14 C 3.492483 3.511484 2.945728 3.578308 4.429485 15 H 3.461158 3.084902 2.576179 2.944808 4.360057 16 H 4.589467 4.607134 3.973090 4.444055 5.474210 17 C 2.941863 3.501055 3.479694 4.412834 3.579713 18 H 2.556173 3.052279 3.426303 4.320923 2.937148 19 H 3.963492 4.591854 4.578197 5.458370 4.434898 20 C 3.811645 4.608398 4.195491 5.218966 4.615849 21 C 4.195783 4.609133 3.812179 4.615893 5.220055 22 H 5.238020 5.570535 4.628912 5.280206 6.284908 23 H 4.628456 5.570259 5.239071 6.285405 5.279334 6 7 8 9 10 6 C 0.000000 7 H 1.121015 0.000000 8 C 1.549389 2.217888 0.000000 9 H 2.217405 2.362952 1.121155 0.000000 10 C 2.521151 3.295878 1.535917 2.185828 0.000000 11 H 3.501783 4.200176 2.191436 2.505091 1.118009 12 C 1.536416 2.186028 2.520735 3.298515 2.578665 13 H 2.192408 2.507773 3.501993 4.203948 3.696530 14 C 2.934133 3.962684 2.496760 3.477387 1.535188 15 H 3.341499 4.433437 2.748629 3.762031 2.180764 16 H 3.950121 4.915823 3.470004 4.330444 2.173978 17 C 2.494090 3.475297 2.927741 3.959201 2.507721 18 H 2.733111 3.749659 3.317886 4.411375 3.265427 19 H 3.469566 4.331682 3.951076 4.922714 3.271960 20 C 2.438070 2.732985 2.834100 3.267238 2.393374 21 C 2.832625 3.261091 2.438574 2.736474 1.504229 22 H 3.845966 4.128712 3.274600 3.296910 2.255105 23 H 3.275363 3.295863 3.849224 4.138374 3.445643 11 12 13 14 15 11 H 0.000000 12 C 3.696372 0.000000 13 H 4.813975 1.118165 0.000000 14 C 2.197955 2.508197 3.489056 0.000000 15 H 2.531473 3.276617 4.191735 1.120652 0.000000 16 H 2.512811 3.261015 4.164079 1.119184 1.807826 17 C 3.488927 1.535083 2.197655 1.525321 2.185497 18 H 4.180078 2.178341 2.534367 2.185155 2.307233 19 H 4.176428 2.176593 2.509346 2.183030 2.924104 20 C 3.358050 1.504299 2.192787 2.836302 3.856837 21 C 2.192416 2.393608 3.358490 2.449080 3.429590 22 H 2.476826 3.445930 4.337026 3.282799 4.228557 23 H 4.336508 2.255123 2.477182 3.843944 4.895770 16 17 18 19 20 16 H 0.000000 17 C 2.182649 0.000000 18 H 2.934383 1.121194 0.000000 19 H 2.302949 1.118813 1.807400 0.000000 20 C 3.241867 2.452565 3.430440 2.744587 0.000000 21 C 2.727061 2.840553 3.854429 3.263475 1.344103 22 H 3.286119 3.850540 4.895979 4.126484 2.175627 23 H 4.098867 3.285682 4.232355 3.302517 1.093159 21 22 23 21 C 0.000000 22 H 1.093161 0.000000 23 H 2.175525 2.632342 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 -1.414303 -1.140853 -0.194334 2 8 0 -2.147089 0.004322 0.133273 3 6 0 -1.408161 1.145218 -0.195545 4 8 0 -1.944554 2.212331 0.052267 5 8 0 -1.957677 -2.204798 0.052013 6 6 0 -0.089735 -0.776599 -0.823764 7 1 0 -0.057859 -1.185727 -1.866968 8 6 0 -0.086566 0.772785 -0.826565 9 1 0 -0.057569 1.177220 -1.871830 10 6 0 1.127170 1.286950 -0.038201 11 1 0 1.157884 2.404373 -0.057373 12 6 0 1.119487 -1.291684 -0.028124 13 1 0 1.143952 -2.409542 -0.037528 14 6 0 1.036796 0.766359 1.403194 15 1 0 0.108825 1.167781 1.886508 16 1 0 1.913937 1.148733 1.983699 17 6 0 1.022961 -0.758890 1.408293 18 1 0 0.079563 -1.139257 1.879884 19 1 0 1.882521 -1.153896 2.005678 20 6 0 2.340832 -0.680369 -0.658620 21 6 0 2.344215 0.663713 -0.665165 22 1 0 3.136015 1.303994 -1.062774 23 1 0 3.131122 -1.328294 -1.046731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963043 0.9026603 0.6741244 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 475.3414814598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition structures experiment\TDAC(iii)-exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000345 -0.000298 -0.000465 Ang= -0.07 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) = -0.159900713398 A.U. after 11 cycles NFock= 10 Conv=0.45D-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 -0.000300827 0.000696622 -0.000099007 2 8 0.000009549 -0.000336888 0.000103429 3 6 0.000036462 0.000508479 0.000226542 4 8 -0.000096463 -0.000216152 -0.000131181 5 8 0.000217321 -0.000209879 0.000087073 6 6 0.000066648 -0.000338154 -0.000025152 7 1 0.000050028 -0.000056142 -0.000074264 8 6 0.000116338 -0.000150121 -0.000077598 9 1 0.000020157 -0.000095569 0.000012437 10 6 -0.000028730 0.000040861 -0.000092306 11 1 -0.000069419 -0.000049549 -0.000073634 12 6 -0.000007141 0.000152729 -0.000020247 13 1 -0.000028894 0.000027335 -0.000006577 14 6 -0.000000533 0.000132336 -0.000090030 15 1 -0.000037573 0.000111273 0.000060983 16 1 0.000010250 -0.000102463 -0.000078875 17 6 0.000239045 0.000137468 -0.000320768 18 1 -0.000153638 -0.000136845 0.000146088 19 1 -0.000050124 0.000010327 0.000194300 20 6 0.000042614 -0.000373279 0.000073180 21 6 -0.000047805 0.000085438 0.000231910 22 1 0.000023635 -0.000000661 0.000002501 23 1 -0.000010898 0.000162836 -0.000048804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696622 RMS 0.000170551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205368 RMS 0.000059312 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 6 8 7 9 10 11 12 13 DE= -2.29D-06 DEPred=-7.96D-06 R= 2.87D-01 Trust test= 2.87D-01 RLast= 3.08D-02 DXMaxT set to 3.57D-01 ITU= 0 1 -1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00336 0.00413 0.00573 0.00756 0.00929 Eigenvalues --- 0.01454 0.01742 0.02139 0.02714 0.02970 Eigenvalues --- 0.03326 0.03861 0.04385 0.04582 0.04771 Eigenvalues --- 0.04993 0.05103 0.05218 0.05648 0.05729 Eigenvalues --- 0.06020 0.06300 0.07632 0.07820 0.08114 Eigenvalues --- 0.08547 0.08834 0.08993 0.10053 0.10528 Eigenvalues --- 0.12220 0.15697 0.15908 0.16002 0.18968 Eigenvalues --- 0.20342 0.23716 0.24122 0.24622 0.24944 Eigenvalues --- 0.25647 0.26376 0.26666 0.27674 0.29075 Eigenvalues --- 0.29306 0.34892 0.35867 0.36596 0.36875 Eigenvalues --- 0.37212 0.37228 0.37230 0.37232 0.37243 Eigenvalues --- 0.37497 0.37806 0.39809 0.40846 0.43078 Eigenvalues --- 0.48696 0.68343 0.97751 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.05699651D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59369 0.38883 -0.01292 0.01547 0.01493 Iteration 1 RMS(Cart)= 0.00281006 RMS(Int)= 0.00000724 Iteration 2 RMS(Cart)= 0.00000677 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64273 -0.00002 0.00005 -0.00035 -0.00030 2.64243 R2 2.30510 0.00019 0.00004 -0.00008 -0.00004 2.30506 R3 2.85552 -0.00011 -0.00009 -0.00014 -0.00023 2.85528 R4 2.64277 -0.00001 -0.00002 0.00020 0.00019 2.64295 R5 2.30505 0.00020 0.00002 0.00001 0.00002 2.30507 R6 2.85561 -0.00016 -0.00002 -0.00062 -0.00063 2.85498 R7 2.11841 -0.00008 0.00003 -0.00019 -0.00016 2.11825 R8 2.92792 -0.00002 -0.00006 0.00010 0.00004 2.92796 R9 2.90340 -0.00006 -0.00011 -0.00010 -0.00020 2.90320 R10 2.11868 -0.00009 -0.00006 0.00022 0.00016 2.11884 R11 2.90246 -0.00006 0.00010 -0.00059 -0.00048 2.90198 R12 2.11273 0.00011 0.00003 -0.00005 -0.00003 2.11271 R13 2.90108 -0.00009 -0.00016 0.00073 0.00057 2.90165 R14 2.84258 0.00020 0.00019 -0.00132 -0.00112 2.84146 R15 2.11303 -0.00002 -0.00010 0.00033 0.00024 2.11326 R16 2.90089 -0.00002 0.00006 0.00001 0.00007 2.90096 R17 2.84271 0.00002 0.00002 -0.00051 -0.00049 2.84223 R18 2.11773 -0.00009 -0.00021 0.00077 0.00056 2.11828 R19 2.11495 0.00005 0.00014 -0.00074 -0.00061 2.11435 R20 2.88244 0.00005 0.00015 -0.00089 -0.00074 2.88170 R21 2.11875 -0.00021 -0.00023 0.00080 0.00057 2.11932 R22 2.11425 0.00013 0.00005 -0.00013 -0.00008 2.11417 R23 2.53999 -0.00001 0.00005 -0.00078 -0.00073 2.53925 R24 2.06577 -0.00001 -0.00001 0.00010 0.00008 2.06585 R25 2.06577 -0.00002 -0.00007 0.00040 0.00033 2.06611 A1 2.01919 0.00005 0.00013 -0.00058 -0.00045 2.01874 A2 1.93853 -0.00004 -0.00003 0.00014 0.00010 1.93863 A3 2.32521 -0.00001 -0.00002 0.00047 0.00046 2.32566 A4 1.91357 0.00000 -0.00003 0.00015 0.00013 1.91370 A5 2.01926 0.00003 0.00002 -0.00012 -0.00012 2.01914 A6 1.93823 0.00001 0.00008 -0.00024 -0.00017 1.93806 A7 2.32546 -0.00004 -0.00004 0.00054 0.00047 2.32593 A8 1.90136 -0.00004 -0.00012 0.00007 -0.00006 1.90131 A9 1.81687 0.00004 0.00011 -0.00032 -0.00020 1.81667 A10 1.97510 0.00001 0.00016 -0.00021 -0.00005 1.97505 A11 1.94252 0.00000 0.00006 -0.00029 -0.00023 1.94229 A12 1.91471 0.00001 -0.00005 -0.00030 -0.00034 1.91437 A13 1.91195 -0.00001 -0.00016 0.00104 0.00088 1.91283 A14 1.81720 -0.00001 -0.00009 0.00039 0.00030 1.81750 A15 1.89973 0.00003 0.00012 -0.00035 -0.00024 1.89949 A16 1.97608 -0.00002 -0.00011 0.00069 0.00059 1.97667 A17 1.94171 0.00001 0.00014 -0.00015 -0.00001 1.94170 A18 1.91288 0.00004 0.00026 -0.00148 -0.00123 1.91165 A19 1.91489 -0.00004 -0.00030 0.00087 0.00057 1.91546 A20 1.92569 0.00002 -0.00005 0.00034 0.00029 1.92599 A21 1.89852 -0.00007 0.00003 -0.00149 -0.00146 1.89706 A22 1.86161 0.00003 0.00029 -0.00049 -0.00020 1.86141 A23 1.93547 0.00000 0.00009 -0.00048 -0.00039 1.93508 A24 1.96571 0.00002 0.00012 -0.00068 -0.00056 1.96516 A25 1.87388 0.00000 -0.00049 0.00281 0.00231 1.87620 A26 1.92626 -0.00001 -0.00014 0.00072 0.00057 1.92683 A27 1.89518 -0.00005 -0.00011 -0.00034 -0.00045 1.89473 A28 1.86055 0.00007 -0.00035 0.00205 0.00170 1.86225 A29 1.93502 0.00003 0.00006 0.00014 0.00020 1.93522 A30 1.96598 -0.00003 0.00009 -0.00065 -0.00056 1.96542 A31 1.87779 -0.00001 0.00044 -0.00189 -0.00145 1.87634 A32 1.90944 -0.00002 0.00046 -0.00221 -0.00174 1.90769 A33 1.90181 -0.00001 -0.00033 0.00158 0.00126 1.90307 A34 1.92065 0.00002 -0.00004 0.00013 0.00008 1.92073 A35 1.87853 -0.00001 0.00000 -0.00003 -0.00003 1.87850 A36 1.92755 0.00000 -0.00009 0.00048 0.00039 1.92794 A37 1.92518 0.00001 0.00000 0.00005 0.00005 1.92523 A38 1.92129 -0.00001 0.00007 -0.00036 -0.00029 1.92100 A39 1.90577 0.00006 -0.00011 0.00092 0.00081 1.90658 A40 1.90581 -0.00006 0.00014 -0.00069 -0.00055 1.90526 A41 1.92652 -0.00002 -0.00014 0.00040 0.00027 1.92679 A42 1.92608 0.00004 0.00007 -0.00042 -0.00035 1.92573 A43 1.87768 0.00000 -0.00004 0.00017 0.00013 1.87781 A44 1.99375 0.00004 0.00009 -0.00031 -0.00023 1.99352 A45 2.08852 -0.00002 -0.00003 -0.00015 -0.00020 2.08832 A46 2.20080 -0.00001 -0.00004 0.00058 0.00052 2.20133 A47 1.99353 -0.00005 -0.00006 0.00037 0.00031 1.99384 A48 2.08859 0.00004 -0.00002 -0.00025 -0.00028 2.08831 A49 2.20099 0.00002 0.00010 -0.00016 -0.00006 2.20093 D1 3.13769 -0.00004 -0.00187 0.00231 0.00045 3.13814 D2 -0.02519 0.00015 0.00226 0.00314 0.00539 -0.01979 D3 -2.06039 -0.00010 -0.00180 0.00001 -0.00179 -2.06218 D4 0.01349 -0.00011 -0.00172 -0.00047 -0.00218 0.01130 D5 2.08800 -0.00009 -0.00175 0.00048 -0.00128 2.08673 D6 1.05488 0.00013 0.00331 0.00101 0.00431 1.05919 D7 3.12876 0.00012 0.00338 0.00053 0.00392 3.13268 D8 -1.07991 0.00014 0.00335 0.00148 0.00482 -1.07509 D9 -3.13507 -0.00001 0.00105 0.00281 0.00386 -3.13121 D10 0.02675 -0.00012 -0.00185 -0.00463 -0.00648 0.02027 D11 -0.01737 0.00005 0.00072 0.00415 0.00487 -0.01249 D12 2.05497 0.00007 0.00089 0.00401 0.00490 2.05988 D13 -2.09372 0.00002 0.00052 0.00534 0.00586 -2.08786 D14 -3.13394 -0.00009 -0.00287 -0.00505 -0.00792 3.14133 D15 -1.06160 -0.00008 -0.00270 -0.00519 -0.00789 -1.06949 D16 1.07290 -0.00013 -0.00307 -0.00386 -0.00693 1.06597 D17 0.00223 0.00003 0.00057 -0.00211 -0.00154 0.00069 D18 -2.04118 0.00000 0.00042 -0.00184 -0.00143 -2.04260 D19 2.12119 0.00002 0.00053 -0.00184 -0.00131 2.11988 D20 2.04777 0.00000 0.00052 -0.00236 -0.00183 2.04594 D21 0.00436 -0.00003 0.00037 -0.00208 -0.00172 0.00265 D22 -2.11646 -0.00001 0.00048 -0.00208 -0.00160 -2.11805 D23 -2.11492 0.00000 0.00040 -0.00222 -0.00182 -2.11674 D24 2.12486 -0.00003 0.00024 -0.00195 -0.00170 2.12316 D25 0.00404 -0.00001 0.00036 -0.00194 -0.00158 0.00246 D26 1.14601 -0.00002 -0.00042 0.00176 0.00134 1.14735 D27 -0.97835 -0.00002 -0.00033 0.00136 0.00103 -0.97732 D28 -2.99690 -0.00002 -0.00061 0.00268 0.00207 -2.99483 D29 -0.98132 0.00002 -0.00034 0.00203 0.00169 -0.97962 D30 -3.10567 0.00002 -0.00025 0.00163 0.00138 -3.10429 D31 1.15896 0.00002 -0.00053 0.00295 0.00242 1.16138 D32 -3.11847 0.00003 -0.00028 0.00191 0.00163 -3.11685 D33 1.04035 0.00002 -0.00020 0.00151 0.00131 1.04167 D34 -0.97820 0.00003 -0.00048 0.00283 0.00235 -0.97585 D35 -1.14981 0.00002 -0.00024 0.00105 0.00081 -1.14900 D36 0.97690 -0.00001 -0.00014 -0.00030 -0.00043 0.97647 D37 2.99310 -0.00003 -0.00054 0.00198 0.00144 2.99453 D38 3.11308 0.00002 -0.00024 0.00111 0.00087 3.11396 D39 -1.04339 -0.00002 -0.00013 -0.00023 -0.00037 -1.04376 D40 0.97280 -0.00004 -0.00054 0.00205 0.00151 0.97431 D41 0.97621 0.00001 -0.00038 0.00170 0.00132 0.97753 D42 3.10293 -0.00003 -0.00028 0.00036 0.00008 3.10300 D43 -1.16407 -0.00004 -0.00069 0.00264 0.00195 -1.16212 D44 -1.08112 0.00001 -0.00090 0.00621 0.00531 -1.07581 D45 -3.13060 0.00003 -0.00097 0.00660 0.00562 -3.12498 D46 1.03963 0.00002 -0.00074 0.00546 0.00472 1.04435 D47 1.03963 -0.00001 -0.00088 0.00535 0.00448 1.04411 D48 -1.00985 0.00001 -0.00095 0.00574 0.00479 -1.00506 D49 -3.12280 -0.00001 -0.00072 0.00460 0.00388 -3.11892 D50 -3.08936 0.00001 -0.00100 0.00607 0.00508 -3.08429 D51 1.14434 0.00003 -0.00108 0.00646 0.00539 1.14973 D52 -0.96861 0.00002 -0.00084 0.00533 0.00448 -0.96413 D53 -1.02721 0.00005 0.00142 -0.00534 -0.00392 -1.03113 D54 2.12750 0.00003 -0.00014 -0.00220 -0.00234 2.12516 D55 3.14100 0.00000 0.00121 -0.00503 -0.00382 3.13718 D56 0.01252 -0.00002 -0.00034 -0.00189 -0.00223 0.01029 D57 1.00547 -0.00002 0.00136 -0.00594 -0.00458 1.00090 D58 -2.12301 -0.00003 -0.00020 -0.00279 -0.00299 -2.12600 D59 -1.05476 -0.00001 -0.00064 0.00360 0.00296 -1.05181 D60 1.06277 -0.00001 -0.00084 0.00446 0.00362 1.06639 D61 3.11142 -0.00001 -0.00087 0.00479 0.00393 3.11534 D62 3.10943 0.00002 -0.00043 0.00285 0.00241 3.11185 D63 -1.05622 0.00002 -0.00063 0.00371 0.00308 -1.05314 D64 0.99243 0.00001 -0.00066 0.00404 0.00339 0.99581 D65 0.95259 0.00004 -0.00088 0.00484 0.00396 0.95655 D66 3.07012 0.00004 -0.00107 0.00570 0.00463 3.07475 D67 -1.16442 0.00003 -0.00110 0.00603 0.00493 -1.15949 D68 1.02575 -0.00005 0.00132 -0.00591 -0.00459 1.02117 D69 -2.13094 0.00004 0.00216 0.00205 0.00421 -2.12673 D70 3.14089 -0.00004 0.00096 -0.00404 -0.00308 3.13781 D71 -0.01580 0.00005 0.00180 0.00392 0.00571 -0.01009 D72 -1.00445 -0.00003 0.00140 -0.00561 -0.00421 -1.00865 D73 2.12204 0.00007 0.00224 0.00235 0.00459 2.12663 D74 0.01093 -0.00002 0.00083 -0.00555 -0.00472 0.00621 D75 -2.09415 -0.00007 0.00101 -0.00672 -0.00571 -2.09986 D76 2.11578 -0.00008 0.00110 -0.00692 -0.00582 2.10996 D77 2.12085 -0.00003 0.00132 -0.00792 -0.00660 2.11425 D78 0.01576 -0.00007 0.00150 -0.00909 -0.00759 0.00817 D79 -2.05749 -0.00008 0.00159 -0.00929 -0.00770 -2.06519 D80 -2.08795 -0.00003 0.00126 -0.00763 -0.00637 -2.09432 D81 2.09015 -0.00008 0.00145 -0.00880 -0.00736 2.08279 D82 0.01690 -0.00008 0.00153 -0.00900 -0.00747 0.00943 D83 0.00201 0.00002 -0.00161 0.00629 0.00468 0.00669 D84 3.12950 0.00004 0.00007 0.00291 0.00297 3.13247 D85 -3.12335 -0.00008 -0.00251 -0.00226 -0.00477 -3.12812 D86 0.00414 -0.00006 -0.00084 -0.00564 -0.00648 -0.00234 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.015611 0.001800 NO RMS Displacement 0.002811 0.001200 NO Predicted change in Energy=-6.850124D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046987 1.488645 0.042602 2 8 0 0.571114 1.197832 -1.239683 3 6 0 -0.815746 1.021976 -1.197902 4 8 0 -1.346660 0.750955 -2.262122 5 8 0 2.251298 1.659966 0.132921 6 6 0 -0.084637 1.545349 1.042195 7 1 0 -0.133593 2.576880 1.478124 8 6 0 -1.346995 1.229704 0.201067 9 1 0 -2.057527 2.097037 0.193332 10 6 0 -2.048459 -0.010610 0.773629 11 1 0 -2.977899 -0.233994 0.193841 12 6 0 0.053908 0.512508 2.171038 13 1 0 0.947449 0.742977 2.802735 14 6 0 -1.073210 -1.195477 0.721655 15 1 0 -0.797160 -1.401665 -0.345025 16 1 0 -1.584471 -2.106799 1.121607 17 6 0 0.172552 -0.883688 1.544016 18 1 0 1.087705 -0.921596 0.896862 19 1 0 0.301603 -1.641538 2.356826 20 6 0 -1.231250 0.550259 2.951478 21 6 0 -2.327332 0.282215 2.221869 22 1 0 -3.355559 0.249436 2.592088 23 1 0 -1.208214 0.776536 4.020759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398314 0.000000 3 C 2.286132 1.398589 0.000000 4 O 3.403746 2.218770 1.219790 0.000000 5 O 1.219784 2.218249 3.403657 4.416767 0.000000 6 C 1.510952 2.399531 2.413809 3.625228 2.509284 7 H 2.153775 3.128076 3.169254 4.335317 2.887560 8 C 2.413154 2.399150 1.510791 2.509283 3.624566 9 H 3.167154 3.125997 2.152511 2.889034 4.331356 10 C 3.516241 3.517943 2.544160 3.207536 4.657171 11 H 4.380646 4.086638 2.861698 3.108508 5.561951 12 C 2.543480 3.517128 3.516477 4.655251 3.209222 13 H 2.860815 4.085299 4.380843 5.560196 3.109469 14 C 3.487242 3.504080 2.944161 3.572996 4.421823 15 H 3.450365 3.070826 2.569393 2.934448 4.346851 16 H 4.584325 4.598132 3.969923 4.435418 5.466181 17 C 2.940551 3.498650 3.482298 4.412114 3.575268 18 H 2.557475 3.053468 3.433458 4.324667 2.932919 19 H 3.963493 4.590157 4.580269 5.456692 4.432493 20 C 3.812150 4.608004 4.196726 5.218738 4.615609 21 C 4.194128 4.606701 3.811426 4.613850 5.217830 22 H 5.236213 5.567826 4.627255 5.277362 6.282829 23 H 4.628041 5.569179 5.239150 6.284458 5.278632 6 7 8 9 10 6 C 0.000000 7 H 1.120931 0.000000 8 C 1.549411 2.217679 0.000000 9 H 2.217481 2.362723 1.121241 0.000000 10 C 2.519867 3.295167 1.535662 2.186093 0.000000 11 H 3.500961 4.200056 2.191418 2.506151 1.117996 12 C 1.536308 2.185616 2.521445 3.298517 2.578051 13 H 2.192830 2.507278 3.502863 4.203849 3.696028 14 C 2.931237 3.960531 2.495491 3.476875 1.535488 15 H 3.334210 4.426399 2.743107 3.757561 2.179947 16 H 3.948922 4.916197 3.469299 4.331018 2.174944 17 C 2.493629 3.474707 2.928986 3.960091 2.507718 18 H 2.735201 3.750835 3.322647 4.415833 3.268120 19 H 3.468960 4.330885 3.950849 4.921702 3.269439 20 C 2.439320 2.735473 2.835454 3.268429 2.392787 21 C 2.831398 3.260542 2.437711 2.735204 1.503634 22 H 3.844540 4.127829 3.272955 3.294321 2.254534 23 H 3.274956 3.295609 3.848982 4.136938 3.445208 11 12 13 14 15 11 H 0.000000 12 C 3.695731 0.000000 13 H 4.813435 1.118290 0.000000 14 C 2.197926 2.507653 3.488777 0.000000 15 H 2.531690 3.273980 4.189456 1.120947 0.000000 16 H 2.511930 3.262876 4.166297 1.118863 1.807783 17 C 3.488613 1.535121 2.197925 1.524931 2.185661 18 H 4.182843 2.179200 2.534329 2.185238 2.307697 19 H 4.173107 2.176186 2.510351 2.182400 2.926571 20 C 3.357141 1.504042 2.192258 2.836316 3.855564 21 C 2.191485 2.392890 3.357662 2.450927 3.430134 22 H 2.475464 3.445425 4.336338 3.285637 4.230623 23 H 4.335695 2.254802 2.476206 3.845927 4.896283 16 17 18 19 20 16 H 0.000000 17 C 2.182100 0.000000 18 H 2.931849 1.121494 0.000000 19 H 2.302066 1.118773 1.807697 0.000000 20 C 3.245482 2.451084 3.430067 2.739932 0.000000 21 C 2.733095 2.840464 3.855812 3.260420 1.343716 22 H 3.294072 3.850973 4.897724 4.123829 2.175395 23 H 4.106126 3.285897 4.232450 3.300804 1.093203 21 22 23 21 C 0.000000 22 H 1.093337 0.000000 23 H 2.175495 2.632493 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 -1.411740 -1.142244 -0.197077 2 8 0 -2.145404 0.001400 0.133224 3 6 0 -1.410355 1.143887 -0.199160 4 8 0 -1.946366 2.209823 0.054535 5 8 0 -1.952466 -2.206939 0.051745 6 6 0 -0.087475 -0.775551 -0.825433 7 1 0 -0.054498 -1.183743 -1.868878 8 6 0 -0.087111 0.773860 -0.827327 9 1 0 -0.056691 1.178976 -1.872380 10 6 0 1.124486 1.287898 -0.036090 11 1 0 1.154125 2.405375 -0.052858 12 6 0 1.121931 -1.290145 -0.029962 13 1 0 1.149088 -2.408044 -0.041609 14 6 0 1.029511 0.764709 1.404387 15 1 0 0.096343 1.161676 1.882024 16 1 0 1.900807 1.150294 1.990920 17 6 0 1.022729 -0.760205 1.407368 18 1 0 0.081343 -1.145970 1.879306 19 1 0 1.884764 -1.151682 2.003434 20 6 0 2.343859 -0.675502 -0.655459 21 6 0 2.342744 0.668194 -0.662771 22 1 0 3.133099 1.310952 -1.059745 23 1 0 3.134036 -1.321511 -1.047105 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2964841 0.9034422 0.6746199 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 475.4134127517 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition structures experiment\TDAC(iii)-exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000518 0.000406 -0.000813 Ang= -0.12 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) = -0.159900944866 A.U. after 11 cycles NFock= 10 Conv=0.48D-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 -0.000136448 0.000106908 0.000000889 2 8 -0.000184965 0.000176643 -0.000187827 3 6 0.000357057 -0.000783604 0.000279993 4 8 -0.000154752 0.000237711 -0.000179300 5 8 0.000295771 0.000012792 0.000138094 6 6 0.000046903 0.000078092 0.000073274 7 1 0.000023127 0.000019428 -0.000039241 8 6 0.000009511 0.000582343 0.000036934 9 1 0.000015206 -0.000142078 0.000086459 10 6 -0.000127132 -0.000248191 -0.000625951 11 1 -0.000092299 -0.000063281 -0.000133622 12 6 0.000346935 -0.000293463 -0.000021789 13 1 -0.000048499 0.000043494 -0.000122617 14 6 -0.000240016 0.000275526 -0.000308788 15 1 -0.000013206 0.000040796 0.000202867 16 1 -0.000130717 -0.000179481 -0.000004251 17 6 0.000616637 0.000070281 -0.000356500 18 1 -0.000324579 -0.000084965 0.000268223 19 1 0.000022590 -0.000041077 0.000218790 20 6 0.000232103 0.000769724 0.000249256 21 6 -0.000598589 -0.000471342 0.000445659 22 1 0.000098935 -0.000001619 -0.000011561 23 1 -0.000013574 -0.000104637 -0.000008994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783604 RMS 0.000265327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000514608 RMS 0.000109995 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 6 8 7 9 10 11 12 13 14 DE= -2.31D-07 DEPred=-6.85D-06 R= 3.38D-02 Trust test= 3.38D-02 RLast= 3.91D-02 DXMaxT set to 1.78D-01 ITU= -1 0 1 -1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00238 0.00367 0.00556 0.00757 0.01384 Eigenvalues --- 0.01449 0.02114 0.02367 0.02741 0.03107 Eigenvalues --- 0.03230 0.04066 0.04376 0.04604 0.04778 Eigenvalues --- 0.05013 0.05132 0.05217 0.05681 0.05730 Eigenvalues --- 0.06091 0.06333 0.07528 0.07869 0.08304 Eigenvalues --- 0.08663 0.08855 0.09004 0.10138 0.10612 Eigenvalues --- 0.12457 0.15777 0.15931 0.16011 0.19206 Eigenvalues --- 0.20353 0.23757 0.24116 0.24679 0.24964 Eigenvalues --- 0.25674 0.26512 0.26949 0.27676 0.29143 Eigenvalues --- 0.29664 0.34961 0.36016 0.36588 0.37123 Eigenvalues --- 0.37216 0.37228 0.37230 0.37241 0.37272 Eigenvalues --- 0.37572 0.39420 0.39895 0.41075 0.44608 Eigenvalues --- 0.49251 0.71315 0.97641 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.80516538D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.46256 0.48732 0.25755 -0.03661 -0.17082 Iteration 1 RMS(Cart)= 0.00143013 RMS(Int)= 0.00000440 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64243 0.00015 0.00015 -0.00013 0.00001 2.64244 R2 2.30506 0.00030 -0.00005 0.00027 0.00022 2.30527 R3 2.85528 0.00002 0.00020 -0.00027 -0.00006 2.85522 R4 2.64295 -0.00005 -0.00006 0.00000 -0.00006 2.64289 R5 2.30507 0.00017 -0.00017 0.00034 0.00017 2.30524 R6 2.85498 0.00006 0.00046 -0.00044 0.00003 2.85501 R7 2.11825 0.00000 0.00007 -0.00018 -0.00010 2.11815 R8 2.92796 0.00015 0.00008 -0.00017 -0.00009 2.92787 R9 2.90320 0.00006 -0.00005 -0.00019 -0.00024 2.90296 R10 2.11884 -0.00012 -0.00001 -0.00015 -0.00016 2.11868 R11 2.90198 0.00020 0.00037 -0.00006 0.00031 2.90229 R12 2.11271 0.00016 -0.00007 0.00023 0.00016 2.11287 R13 2.90165 -0.00013 -0.00030 -0.00011 -0.00042 2.90124 R14 2.84146 0.00051 0.00022 0.00063 0.00085 2.84231 R15 2.11326 -0.00010 -0.00008 0.00004 -0.00003 2.11323 R16 2.90096 0.00009 0.00012 0.00000 0.00013 2.90109 R17 2.84223 0.00025 0.00023 0.00005 0.00029 2.84251 R18 2.11828 -0.00020 -0.00016 0.00021 0.00004 2.11832 R19 2.11435 0.00020 0.00020 -0.00014 0.00005 2.11440 R20 2.88170 0.00041 0.00024 -0.00025 -0.00002 2.88169 R21 2.11932 -0.00042 -0.00012 -0.00011 -0.00023 2.11909 R22 2.11417 0.00019 -0.00004 0.00020 0.00016 2.11434 R23 2.53925 0.00048 0.00028 -0.00002 0.00026 2.53951 R24 2.06585 -0.00003 -0.00002 -0.00011 -0.00013 2.06572 R25 2.06611 -0.00010 -0.00012 0.00000 -0.00012 2.06598 A1 2.01874 0.00014 0.00017 0.00018 0.00035 2.01909 A2 1.93863 -0.00003 -0.00002 -0.00014 -0.00016 1.93847 A3 2.32566 -0.00011 -0.00017 0.00001 -0.00015 2.32551 A4 1.91370 -0.00001 -0.00004 -0.00001 -0.00004 1.91365 A5 2.01914 0.00002 0.00003 0.00004 0.00006 2.01920 A6 1.93806 0.00008 0.00008 0.00008 0.00016 1.93822 A7 2.32593 -0.00010 -0.00018 -0.00015 -0.00034 2.32559 A8 1.90131 -0.00005 0.00008 -0.00043 -0.00036 1.90095 A9 1.81667 0.00004 0.00008 0.00017 0.00025 1.81692 A10 1.97505 -0.00001 0.00010 0.00010 0.00021 1.97526 A11 1.94229 0.00001 0.00017 -0.00022 -0.00005 1.94225 A12 1.91437 0.00003 0.00007 0.00014 0.00020 1.91457 A13 1.91283 -0.00001 -0.00049 0.00022 -0.00027 1.91256 A14 1.81750 -0.00007 -0.00016 -0.00009 -0.00026 1.81725 A15 1.89949 0.00010 0.00005 0.00024 0.00030 1.89978 A16 1.97667 -0.00010 -0.00036 -0.00041 -0.00077 1.97589 A17 1.94170 0.00001 -0.00005 -0.00002 -0.00007 1.94163 A18 1.91165 0.00013 0.00052 -0.00002 0.00050 1.91215 A19 1.91546 -0.00007 -0.00001 0.00027 0.00027 1.91573 A20 1.92599 0.00009 -0.00008 0.00035 0.00027 1.92626 A21 1.89706 -0.00004 0.00088 -0.00119 -0.00031 1.89675 A22 1.86141 -0.00005 0.00037 -0.00001 0.00036 1.86177 A23 1.93508 -0.00001 0.00009 -0.00026 -0.00017 1.93491 A24 1.96516 0.00004 0.00008 0.00036 0.00044 1.96560 A25 1.87620 -0.00003 -0.00132 0.00070 -0.00062 1.87557 A26 1.92683 -0.00006 -0.00033 0.00001 -0.00032 1.92652 A27 1.89473 0.00004 0.00029 0.00069 0.00098 1.89571 A28 1.86225 -0.00002 -0.00116 0.00023 -0.00093 1.86131 A29 1.93522 0.00004 -0.00006 0.00008 0.00002 1.93524 A30 1.96542 -0.00001 0.00024 -0.00009 0.00015 1.96556 A31 1.87634 0.00001 0.00102 -0.00091 0.00012 1.87646 A32 1.90769 0.00004 0.00081 -0.00127 -0.00045 1.90724 A33 1.90307 -0.00010 -0.00049 0.00064 0.00015 1.90322 A34 1.92073 0.00010 -0.00016 0.00023 0.00007 1.92080 A35 1.87850 0.00000 0.00007 -0.00017 -0.00010 1.87840 A36 1.92794 -0.00011 -0.00009 -0.00001 -0.00010 1.92784 A37 1.92523 0.00007 -0.00014 0.00057 0.00043 1.92566 A38 1.92100 -0.00004 0.00018 0.00001 0.00020 1.92120 A39 1.90658 0.00005 -0.00042 0.00046 0.00004 1.90661 A40 1.90526 -0.00006 0.00037 -0.00091 -0.00054 1.90472 A41 1.92679 -0.00004 -0.00019 0.00035 0.00016 1.92695 A42 1.92573 0.00010 0.00009 0.00014 0.00024 1.92597 A43 1.87781 -0.00002 -0.00004 -0.00007 -0.00011 1.87770 A44 1.99352 0.00005 0.00009 -0.00017 -0.00008 1.99344 A45 2.08832 0.00000 0.00013 0.00010 0.00021 2.08853 A46 2.20133 -0.00005 -0.00022 0.00005 -0.00019 2.20113 A47 1.99384 -0.00014 -0.00016 0.00019 0.00004 1.99387 A48 2.08831 0.00009 0.00013 0.00021 0.00033 2.08864 A49 2.20093 0.00005 0.00005 -0.00037 -0.00033 2.20060 D1 3.13814 -0.00007 -0.00138 -0.00218 -0.00356 3.13458 D2 -0.01979 -0.00005 -0.00201 0.00048 -0.00153 -0.02132 D3 -2.06218 -0.00002 0.00061 -0.00009 0.00052 -2.06166 D4 0.01130 -0.00001 0.00089 -0.00046 0.00043 0.01173 D5 2.08673 -0.00002 0.00040 -0.00002 0.00037 2.08710 D6 1.05919 0.00000 -0.00017 0.00321 0.00304 1.06223 D7 3.13268 0.00001 0.00011 0.00284 0.00295 3.13563 D8 -1.07509 0.00001 -0.00038 0.00327 0.00289 -1.07219 D9 -3.13121 -0.00010 -0.00308 -0.00256 -0.00564 -3.13685 D10 0.02027 0.00011 0.00233 -0.00029 0.00204 0.02231 D11 -0.01249 -0.00011 -0.00169 0.00000 -0.00169 -0.01418 D12 2.05988 -0.00010 -0.00181 0.00005 -0.00176 2.05811 D13 -2.08786 -0.00017 -0.00203 0.00030 -0.00173 -2.08959 D14 3.14133 0.00015 0.00500 0.00281 0.00781 -3.13405 D15 -1.06949 0.00016 0.00488 0.00286 0.00774 -1.06175 D16 1.06597 0.00008 0.00466 0.00310 0.00777 1.07373 D17 0.00069 0.00007 0.00046 0.00026 0.00072 0.00141 D18 -2.04260 0.00000 0.00052 0.00004 0.00055 -2.04205 D19 2.11988 -0.00002 0.00021 -0.00029 -0.00007 2.11981 D20 2.04594 0.00003 0.00068 -0.00026 0.00042 2.04636 D21 0.00265 -0.00004 0.00074 -0.00048 0.00025 0.00290 D22 -2.11805 -0.00005 0.00043 -0.00080 -0.00037 -2.11843 D23 -2.11674 0.00007 0.00055 -0.00008 0.00047 -2.11626 D24 2.12316 0.00000 0.00060 -0.00030 0.00030 2.12346 D25 0.00246 -0.00001 0.00030 -0.00062 -0.00033 0.00213 D26 1.14735 -0.00004 -0.00031 -0.00009 -0.00040 1.14695 D27 -0.97732 -0.00008 -0.00022 -0.00065 -0.00086 -0.97818 D28 -2.99483 -0.00010 -0.00095 -0.00005 -0.00100 -2.99583 D29 -0.97962 0.00002 -0.00053 0.00030 -0.00023 -0.97985 D30 -3.10429 -0.00002 -0.00043 -0.00026 -0.00069 -3.10499 D31 1.16138 -0.00004 -0.00117 0.00034 -0.00083 1.16055 D32 -3.11685 -0.00001 -0.00046 0.00033 -0.00013 -3.11698 D33 1.04167 -0.00005 -0.00037 -0.00022 -0.00060 1.04107 D34 -0.97585 -0.00007 -0.00110 0.00037 -0.00073 -0.97658 D35 -1.14900 0.00002 -0.00031 0.00035 0.00004 -1.14896 D36 0.97647 0.00004 0.00031 -0.00051 -0.00020 0.97627 D37 2.99453 -0.00005 -0.00060 -0.00029 -0.00089 2.99364 D38 3.11396 0.00008 -0.00023 0.00073 0.00050 3.11445 D39 -1.04376 0.00010 0.00039 -0.00014 0.00026 -1.04350 D40 0.97431 0.00001 -0.00052 0.00008 -0.00043 0.97388 D41 0.97753 0.00003 -0.00050 0.00058 0.00008 0.97762 D42 3.10300 0.00005 0.00013 -0.00028 -0.00016 3.10285 D43 -1.16212 -0.00004 -0.00078 -0.00006 -0.00085 -1.16296 D44 -1.07581 -0.00008 -0.00240 0.00396 0.00156 -1.07425 D45 -3.12498 -0.00004 -0.00268 0.00453 0.00185 -3.12312 D46 1.04435 -0.00013 -0.00209 0.00328 0.00119 1.04554 D47 1.04411 0.00000 -0.00188 0.00347 0.00159 1.04569 D48 -1.00506 0.00003 -0.00215 0.00403 0.00188 -1.00318 D49 -3.11892 -0.00006 -0.00156 0.00278 0.00122 -3.11770 D50 -3.08429 0.00002 -0.00260 0.00421 0.00162 -3.08267 D51 1.14973 0.00005 -0.00287 0.00478 0.00191 1.15164 D52 -0.96413 -0.00004 -0.00228 0.00353 0.00125 -0.96288 D53 -1.03113 0.00019 0.00322 0.00050 0.00371 -1.02742 D54 2.12516 0.00009 0.00157 -0.00129 0.00029 2.12545 D55 3.13718 0.00009 0.00302 -0.00015 0.00287 3.14005 D56 0.01029 -0.00001 0.00138 -0.00194 -0.00056 0.00973 D57 1.00090 0.00010 0.00377 -0.00054 0.00323 1.00413 D58 -2.12600 0.00000 0.00213 -0.00232 -0.00020 -2.12619 D59 -1.05181 0.00005 -0.00132 0.00336 0.00204 -1.04977 D60 1.06639 0.00002 -0.00172 0.00410 0.00239 1.06877 D61 3.11534 -0.00001 -0.00179 0.00376 0.00197 3.11732 D62 3.11185 0.00007 -0.00107 0.00284 0.00178 3.11363 D63 -1.05314 0.00004 -0.00146 0.00358 0.00212 -1.05102 D64 0.99581 0.00001 -0.00153 0.00324 0.00171 0.99752 D65 0.95655 0.00005 -0.00201 0.00351 0.00150 0.95805 D66 3.07475 0.00002 -0.00240 0.00425 0.00185 3.07659 D67 -1.15949 -0.00001 -0.00247 0.00391 0.00144 -1.15805 D68 1.02117 0.00014 0.00380 0.00007 0.00386 1.02503 D69 -2.12673 0.00002 -0.00053 -0.00265 -0.00318 -2.12991 D70 3.13781 0.00005 0.00276 0.00018 0.00294 3.14075 D71 -0.01009 -0.00007 -0.00157 -0.00253 -0.00411 -0.01419 D72 -1.00865 0.00010 0.00355 -0.00041 0.00314 -1.00551 D73 2.12663 -0.00003 -0.00078 -0.00312 -0.00390 2.12273 D74 0.00621 -0.00004 0.00195 -0.00455 -0.00260 0.00362 D75 -2.09986 -0.00005 0.00249 -0.00536 -0.00287 -2.10274 D76 2.10996 -0.00007 0.00260 -0.00559 -0.00299 2.10697 D77 2.11425 0.00000 0.00281 -0.00599 -0.00318 2.11107 D78 0.00817 -0.00002 0.00334 -0.00680 -0.00346 0.00472 D79 -2.06519 -0.00004 0.00345 -0.00703 -0.00358 -2.06876 D80 -2.09432 -0.00002 0.00276 -0.00585 -0.00310 -2.09741 D81 2.08279 -0.00004 0.00329 -0.00666 -0.00337 2.07942 D82 0.00943 -0.00006 0.00340 -0.00689 -0.00349 0.00594 D83 0.00669 -0.00014 -0.00432 -0.00051 -0.00484 0.00185 D84 3.13247 -0.00004 -0.00256 0.00141 -0.00114 3.13133 D85 -3.12812 -0.00001 0.00033 0.00241 0.00274 -3.12538 D86 -0.00234 0.00010 0.00210 0.00433 0.00643 0.00409 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.008748 0.001800 NO RMS Displacement 0.001430 0.001200 NO Predicted change in Energy=-6.294255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046954 1.489061 0.041944 2 8 0 0.570752 1.198454 -1.240273 3 6 0 -0.815801 1.020605 -1.197753 4 8 0 -1.347901 0.755585 -2.262997 5 8 0 2.251635 1.658303 0.132792 6 6 0 -0.084539 1.545511 1.041649 7 1 0 -0.133537 2.577170 1.477132 8 6 0 -1.347079 1.229371 0.201066 9 1 0 -2.057505 2.096681 0.193028 10 6 0 -2.048525 -0.011197 0.773539 11 1 0 -2.977864 -0.235071 0.193609 12 6 0 0.054174 0.513003 2.170603 13 1 0 0.947955 0.743805 2.801808 14 6 0 -1.072930 -1.195487 0.721424 15 1 0 -0.795770 -1.399970 -0.345318 16 1 0 -1.584340 -2.107630 1.119388 17 6 0 0.171956 -0.884084 1.545241 18 1 0 1.088048 -0.923985 0.899748 19 1 0 0.298992 -1.640817 2.359529 20 6 0 -1.231072 0.552678 2.951095 21 6 0 -2.327030 0.280725 2.222498 22 1 0 -3.354936 0.247557 2.593377 23 1 0 -1.207733 0.776642 4.020784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398321 0.000000 3 C 2.286078 1.398559 0.000000 4 O 3.403832 2.218857 1.219882 0.000000 5 O 1.219899 2.218589 3.403846 4.417167 0.000000 6 C 1.510918 2.399379 2.413543 3.625017 2.509273 7 H 2.153440 3.127486 3.169130 4.333753 2.888011 8 C 2.413328 2.399268 1.510805 2.509199 3.624829 9 H 3.166969 3.125523 2.152681 2.886890 4.331799 10 C 3.516816 3.518424 2.543662 3.209264 4.657162 11 H 4.381186 4.087014 2.861316 3.110159 5.562034 12 C 2.543520 3.517211 3.515727 4.656337 3.208305 13 H 2.860430 4.085022 4.379947 5.560876 3.107979 14 C 3.487463 3.504411 2.942859 3.576179 4.420784 15 H 3.448493 3.069223 2.566365 2.937474 4.343765 16 H 4.584842 4.598109 3.968078 4.437840 5.465375 17 C 2.942336 3.500727 3.482459 4.416012 3.575445 18 H 2.561310 3.058109 3.435925 4.331022 2.934342 19 H 3.965701 4.592808 4.580413 5.461021 4.433437 20 C 3.811742 4.607728 4.195753 5.219347 4.614594 21 C 4.195075 4.607618 3.811739 4.615610 5.218118 22 H 5.237154 5.568851 4.627902 5.279266 6.283178 23 H 4.628425 5.569528 5.238917 6.285379 5.278354 6 7 8 9 10 6 C 0.000000 7 H 1.120877 0.000000 8 C 1.549365 2.217564 0.000000 9 H 2.217327 2.362508 1.121158 0.000000 10 C 2.520409 3.295734 1.535825 2.186371 0.000000 11 H 3.501567 4.200753 2.191827 2.506816 1.118082 12 C 1.536181 2.185617 2.521065 3.298185 2.578356 13 H 2.192473 2.507114 3.502401 4.203426 3.696322 14 C 2.931302 3.960618 2.495169 3.476630 1.535268 15 H 3.332474 4.424649 2.741516 3.756109 2.179433 16 H 3.949795 4.917332 3.469176 4.331080 2.174882 17 C 2.494459 3.475376 2.929329 3.960295 2.507587 18 H 2.737427 3.752829 3.324897 4.417960 3.269129 19 H 3.469379 4.330949 3.950505 4.920945 3.268313 20 C 2.438491 2.734176 2.834437 3.267089 2.393311 21 C 2.832464 3.261999 2.438528 2.736620 1.504083 22 H 3.845522 4.129227 3.273928 3.296098 2.255100 23 H 3.275358 3.296356 3.848977 4.137188 3.445609 11 12 13 14 15 11 H 0.000000 12 C 3.696130 0.000000 13 H 4.813829 1.118272 0.000000 14 C 2.197672 2.507872 3.488958 0.000000 15 H 2.531594 3.272878 4.188168 1.120968 0.000000 16 H 2.511066 3.264583 4.168181 1.118892 1.807758 17 C 3.488480 1.535188 2.197989 1.524922 2.185600 18 H 4.183882 2.179198 2.533571 2.185255 2.307709 19 H 4.171944 2.175907 2.510614 2.182631 2.927919 20 C 3.357910 1.504193 2.192481 2.837697 3.855991 21 C 2.192264 2.393069 3.357911 2.450550 3.429748 22 H 2.476691 3.445465 4.336424 3.285443 4.230793 23 H 4.336380 2.255012 2.476685 3.846198 4.895937 16 17 18 19 20 16 H 0.000000 17 C 2.182428 0.000000 18 H 2.931026 1.121373 0.000000 19 H 2.302782 1.118860 1.807600 0.000000 20 C 3.249183 2.451366 3.430288 2.739063 0.000000 21 C 2.733620 2.839082 3.855353 3.256854 1.343851 22 H 3.294626 3.849437 4.897040 4.119689 2.175284 23 H 4.108400 3.284792 4.231265 3.297589 1.093132 21 22 23 21 C 0.000000 22 H 1.093272 0.000000 23 H 2.175452 2.632091 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 -1.411603 -1.142770 -0.197530 2 8 0 -2.145731 0.000353 0.133572 3 6 0 -1.410375 1.143308 -0.196384 4 8 0 -1.949280 2.209011 0.052557 5 8 0 -1.950615 -2.208156 0.052610 6 6 0 -0.087663 -0.774885 -0.825795 7 1 0 -0.055174 -1.182013 -1.869613 8 6 0 -0.087572 0.774480 -0.826216 9 1 0 -0.058048 1.180493 -1.870859 10 6 0 1.123975 1.288761 -0.034743 11 1 0 1.152911 2.406362 -0.050158 12 6 0 1.122235 -1.289592 -0.031392 13 1 0 1.149461 -2.407462 -0.044032 14 6 0 1.029345 0.764092 1.404984 15 1 0 0.094952 1.158893 1.882071 16 1 0 1.899313 1.151145 1.992576 17 6 0 1.025249 -0.760824 1.406593 18 1 0 0.085863 -1.148797 1.880417 19 1 0 1.889497 -1.151604 2.000070 20 6 0 2.343002 -0.674059 -0.658642 21 6 0 2.343132 0.669790 -0.661478 22 1 0 3.133475 1.312804 -1.057878 23 1 0 3.134423 -1.319271 -1.048887 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963797 0.9032510 0.6744693 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 475.3925229869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition structures experiment\TDAC(iii)-exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000224 -0.000129 -0.000296 Ang= -0.05 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) = -0.159906848343 A.U. after 11 cycles NFock= 10 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 0.000093276 -0.000157285 0.000070164 2 8 -0.000095517 -0.000008341 -0.000143906 3 6 0.000103987 0.000149500 -0.000109528 4 8 -0.000004721 -0.000076680 0.000035300 5 8 0.000008294 0.000077203 0.000044145 6 6 0.000061941 0.000061004 -0.000002413 7 1 0.000003428 0.000050962 0.000009350 8 6 0.000009130 0.000149463 0.000082473 9 1 -0.000015048 -0.000133446 0.000046703 10 6 -0.000160819 -0.000124430 -0.000179583 11 1 -0.000050060 0.000010840 -0.000057239 12 6 0.000206663 -0.000075361 0.000050511 13 1 -0.000043875 0.000012233 -0.000091873 14 6 -0.000151110 0.000171161 -0.000361764 15 1 0.000013721 -0.000011027 0.000199563 16 1 -0.000089872 -0.000160106 0.000017486 17 6 0.000580731 0.000158084 -0.000254414 18 1 -0.000288923 -0.000063571 0.000213036 19 1 -0.000003747 -0.000035409 0.000168780 20 6 0.000197769 -0.000055020 0.000189877 21 6 -0.000426770 0.000036104 0.000118085 22 1 0.000066577 -0.000073938 -0.000031339 23 1 -0.000015053 0.000098060 -0.000013415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000580731 RMS 0.000146082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356399 RMS 0.000066934 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 6 8 7 9 10 11 12 13 14 15 DE= -5.90D-06 DEPred=-6.29D-06 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 3.0000D-01 7.4206D-02 Trust test= 9.38D-01 RLast= 2.47D-02 DXMaxT set to 1.78D-01 ITU= 1 -1 0 1 -1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00163 0.00511 0.00728 0.00775 0.01474 Eigenvalues --- 0.01508 0.02155 0.02427 0.02742 0.03116 Eigenvalues --- 0.03328 0.04229 0.04421 0.04598 0.04780 Eigenvalues --- 0.05011 0.05140 0.05224 0.05670 0.05731 Eigenvalues --- 0.06074 0.06386 0.07509 0.07878 0.08292 Eigenvalues --- 0.08778 0.08999 0.09034 0.10175 0.10583 Eigenvalues --- 0.12550 0.15757 0.15922 0.16030 0.19369 Eigenvalues --- 0.20393 0.23775 0.24147 0.24675 0.24976 Eigenvalues --- 0.25771 0.26594 0.27046 0.27686 0.29202 Eigenvalues --- 0.29589 0.35079 0.35998 0.36627 0.37160 Eigenvalues --- 0.37219 0.37230 0.37237 0.37252 0.37352 Eigenvalues --- 0.37676 0.39569 0.40355 0.41042 0.44851 Eigenvalues --- 0.49560 0.73386 0.97123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.23647087D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92350 0.04134 0.05323 -0.02353 0.00547 Iteration 1 RMS(Cart)= 0.00360495 RMS(Int)= 0.00000691 Iteration 2 RMS(Cart)= 0.00000830 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64244 0.00013 0.00001 0.00008 0.00009 2.64253 R2 2.30527 0.00002 -0.00002 0.00011 0.00009 2.30537 R3 2.85522 0.00003 0.00002 0.00003 0.00004 2.85526 R4 2.64289 -0.00003 0.00000 0.00001 0.00000 2.64290 R5 2.30524 -0.00001 -0.00002 0.00004 0.00002 2.30527 R6 2.85501 0.00011 0.00002 0.00014 0.00016 2.85517 R7 2.11815 0.00005 0.00001 -0.00010 -0.00009 2.11807 R8 2.92787 0.00012 0.00001 0.00006 0.00006 2.92794 R9 2.90296 0.00005 0.00003 -0.00049 -0.00046 2.90250 R10 2.11868 -0.00009 0.00001 -0.00019 -0.00018 2.11850 R11 2.90229 0.00012 -0.00002 0.00042 0.00040 2.90269 R12 2.11287 0.00007 -0.00001 0.00021 0.00019 2.11306 R13 2.90124 0.00002 0.00002 -0.00006 -0.00004 2.90119 R14 2.84231 0.00020 -0.00002 0.00036 0.00033 2.84264 R15 2.11323 -0.00008 0.00000 -0.00001 -0.00001 2.11321 R16 2.90109 -0.00002 -0.00002 0.00015 0.00013 2.90121 R17 2.84251 0.00015 0.00000 0.00039 0.00039 2.84290 R18 2.11832 -0.00018 -0.00001 0.00013 0.00011 2.11844 R19 2.11440 0.00018 0.00001 -0.00002 -0.00001 2.11439 R20 2.88169 0.00032 0.00002 -0.00015 -0.00013 2.88156 R21 2.11909 -0.00036 0.00001 -0.00045 -0.00044 2.11865 R22 2.11434 0.00015 -0.00001 0.00035 0.00034 2.11468 R23 2.53951 0.00032 0.00001 0.00018 0.00019 2.53970 R24 2.06572 0.00001 0.00001 -0.00009 -0.00008 2.06564 R25 2.06598 -0.00007 0.00000 -0.00007 -0.00007 2.06591 A1 2.01909 0.00006 -0.00001 0.00015 0.00014 2.01922 A2 1.93847 0.00000 0.00001 -0.00011 -0.00011 1.93836 A3 2.32551 -0.00006 -0.00001 -0.00011 -0.00012 2.32538 A4 1.91365 -0.00002 0.00000 -0.00003 -0.00003 1.91363 A5 2.01920 0.00000 0.00000 0.00002 0.00002 2.01922 A6 1.93822 0.00006 -0.00001 0.00015 0.00014 1.93836 A7 2.32559 -0.00005 0.00001 -0.00012 -0.00012 2.32548 A8 1.90095 0.00000 0.00003 -0.00009 -0.00005 1.90090 A9 1.81692 0.00002 -0.00002 0.00019 0.00017 1.81709 A10 1.97526 -0.00002 -0.00003 -0.00004 -0.00006 1.97519 A11 1.94225 0.00000 0.00001 -0.00017 -0.00016 1.94209 A12 1.91457 0.00000 0.00000 0.00009 0.00009 1.91466 A13 1.91256 0.00001 0.00000 0.00002 0.00001 1.91257 A14 1.81725 -0.00006 0.00001 -0.00021 -0.00019 1.81705 A15 1.89978 0.00003 -0.00002 0.00013 0.00011 1.89989 A16 1.97589 0.00001 0.00004 -0.00020 -0.00016 1.97574 A17 1.94163 0.00004 0.00000 0.00006 0.00006 1.94169 A18 1.91215 0.00006 0.00000 0.00018 0.00017 1.91232 A19 1.91573 -0.00008 -0.00003 0.00003 0.00001 1.91574 A20 1.92626 0.00002 -0.00003 0.00047 0.00044 1.92670 A21 1.89675 -0.00003 0.00007 -0.00059 -0.00052 1.89623 A22 1.86177 -0.00001 -0.00004 0.00009 0.00004 1.86181 A23 1.93491 0.00002 0.00002 -0.00019 -0.00016 1.93475 A24 1.96560 0.00001 -0.00001 0.00018 0.00017 1.96577 A25 1.87557 -0.00001 -0.00001 0.00000 0.00000 1.87557 A26 1.92652 -0.00003 0.00000 -0.00037 -0.00036 1.92615 A27 1.89571 0.00003 -0.00004 0.00074 0.00069 1.89640 A28 1.86131 -0.00001 0.00003 -0.00027 -0.00025 1.86107 A29 1.93524 0.00001 -0.00001 0.00020 0.00019 1.93543 A30 1.96556 0.00001 0.00001 0.00015 0.00016 1.96572 A31 1.87646 -0.00001 0.00001 -0.00043 -0.00042 1.87604 A32 1.90724 0.00007 0.00007 -0.00084 -0.00077 1.90647 A33 1.90322 -0.00005 -0.00004 0.00062 0.00058 1.90380 A34 1.92080 0.00003 0.00000 0.00022 0.00022 1.92101 A35 1.87840 -0.00001 0.00001 -0.00027 -0.00027 1.87813 A36 1.92784 -0.00009 -0.00001 -0.00013 -0.00014 1.92771 A37 1.92566 0.00005 -0.00003 0.00039 0.00036 1.92602 A38 1.92120 -0.00002 -0.00001 0.00004 0.00002 1.92122 A39 1.90661 0.00005 -0.00003 0.00072 0.00069 1.90730 A40 1.90472 -0.00006 0.00005 -0.00114 -0.00109 1.90363 A41 1.92695 -0.00003 -0.00001 0.00026 0.00025 1.92720 A42 1.92597 0.00006 -0.00001 0.00010 0.00010 1.92606 A43 1.87770 0.00000 0.00000 0.00001 0.00002 1.87772 A44 1.99344 0.00004 0.00001 0.00003 0.00003 1.99347 A45 2.08853 -0.00002 0.00000 0.00009 0.00009 2.08861 A46 2.20113 -0.00003 -0.00001 -0.00011 -0.00011 2.20102 A47 1.99387 -0.00008 -0.00001 0.00000 -0.00002 1.99386 A48 2.08864 0.00001 -0.00001 0.00021 0.00020 2.08884 A49 2.20060 0.00007 0.00002 -0.00021 -0.00019 2.20041 D1 3.13458 0.00003 0.00031 0.00236 0.00268 3.13726 D2 -0.02132 -0.00001 -0.00022 -0.00204 -0.00226 -0.02358 D3 -2.06166 0.00002 0.00011 0.00385 0.00396 -2.05771 D4 0.01173 0.00002 0.00012 0.00371 0.00383 0.01557 D5 2.08710 0.00003 0.00010 0.00383 0.00392 2.09102 D6 1.06223 -0.00003 -0.00055 -0.00160 -0.00215 1.06009 D7 3.13563 -0.00003 -0.00053 -0.00174 -0.00227 3.13336 D8 -1.07219 -0.00002 -0.00056 -0.00162 -0.00218 -1.07437 D9 -3.13685 0.00003 0.00018 0.00191 0.00209 -3.13476 D10 0.02231 0.00000 0.00023 -0.00061 -0.00039 0.02192 D11 -0.01418 0.00001 -0.00014 0.00286 0.00272 -0.01146 D12 2.05811 0.00004 -0.00014 0.00288 0.00274 2.06085 D13 -2.08959 -0.00003 -0.00016 0.00288 0.00272 -2.08687 D14 -3.13405 -0.00003 -0.00008 -0.00027 -0.00035 -3.13439 D15 -1.06175 0.00000 -0.00008 -0.00025 -0.00033 -1.06208 D16 1.07373 -0.00008 -0.00010 -0.00025 -0.00035 1.07339 D17 0.00141 -0.00002 0.00001 -0.00378 -0.00377 -0.00236 D18 -2.04205 -0.00004 0.00002 -0.00384 -0.00382 -2.04587 D19 2.11981 -0.00001 0.00006 -0.00403 -0.00398 2.11583 D20 2.04636 -0.00001 0.00004 -0.00386 -0.00381 2.04255 D21 0.00290 -0.00003 0.00006 -0.00392 -0.00386 -0.00096 D22 -2.11843 0.00000 0.00009 -0.00411 -0.00402 -2.12245 D23 -2.11626 -0.00001 0.00005 -0.00385 -0.00380 -2.12006 D24 2.12346 -0.00002 0.00006 -0.00391 -0.00385 2.11962 D25 0.00213 0.00001 0.00010 -0.00410 -0.00401 -0.00187 D26 1.14695 -0.00001 -0.00002 0.00222 0.00220 1.14916 D27 -0.97818 -0.00002 0.00002 0.00173 0.00175 -0.97643 D28 -2.99583 -0.00002 0.00001 0.00201 0.00202 -2.99381 D29 -0.97985 0.00000 -0.00005 0.00229 0.00225 -0.97761 D30 -3.10499 -0.00001 0.00000 0.00180 0.00179 -3.10319 D31 1.16055 0.00000 -0.00001 0.00208 0.00207 1.16261 D32 -3.11698 0.00000 -0.00006 0.00244 0.00238 -3.11460 D33 1.04107 -0.00001 -0.00002 0.00194 0.00193 1.04300 D34 -0.97658 0.00000 -0.00003 0.00222 0.00220 -0.97438 D35 -1.14896 0.00001 -0.00004 0.00250 0.00246 -1.14650 D36 0.97627 0.00003 0.00002 0.00218 0.00220 0.97847 D37 2.99364 -0.00001 0.00003 0.00194 0.00196 2.99561 D38 3.11445 0.00003 -0.00007 0.00276 0.00269 3.11714 D39 -1.04350 0.00005 -0.00001 0.00244 0.00243 -1.04107 D40 0.97388 0.00002 -0.00001 0.00220 0.00219 0.97607 D41 0.97762 -0.00001 -0.00005 0.00256 0.00250 0.98012 D42 3.10285 0.00001 0.00001 0.00223 0.00224 3.10509 D43 -1.16296 -0.00002 0.00001 0.00200 0.00201 -1.16096 D44 -1.07425 -0.00002 -0.00027 0.00428 0.00401 -1.07024 D45 -3.12312 -0.00002 -0.00030 0.00474 0.00443 -3.11869 D46 1.04554 -0.00007 -0.00024 0.00372 0.00348 1.04902 D47 1.04569 0.00000 -0.00025 0.00436 0.00411 1.04980 D48 -1.00318 0.00000 -0.00028 0.00482 0.00454 -0.99865 D49 -3.11770 -0.00004 -0.00021 0.00380 0.00358 -3.11412 D50 -3.08267 0.00001 -0.00025 0.00447 0.00422 -3.07845 D51 1.15164 0.00002 -0.00028 0.00493 0.00465 1.15629 D52 -0.96288 -0.00003 -0.00022 0.00391 0.00369 -0.95918 D53 -1.02742 0.00005 -0.00025 0.00408 0.00383 -1.02359 D54 2.12545 0.00005 0.00011 0.00435 0.00446 2.12991 D55 3.14005 0.00003 -0.00018 0.00333 0.00315 -3.13999 D56 0.00973 0.00002 0.00018 0.00360 0.00379 0.01351 D57 1.00413 0.00001 -0.00020 0.00345 0.00325 1.00738 D58 -2.12619 0.00000 0.00017 0.00372 0.00389 -2.12231 D59 -1.04977 0.00003 -0.00023 0.00419 0.00395 -1.04581 D60 1.06877 0.00001 -0.00027 0.00499 0.00472 1.07350 D61 3.11732 0.00001 -0.00025 0.00476 0.00451 3.12183 D62 3.11363 0.00004 -0.00020 0.00404 0.00383 3.11746 D63 -1.05102 0.00002 -0.00024 0.00484 0.00460 -1.04642 D64 0.99752 0.00001 -0.00022 0.00461 0.00439 1.00192 D65 0.95805 0.00002 -0.00022 0.00402 0.00380 0.96185 D66 3.07659 0.00001 -0.00025 0.00482 0.00457 3.08116 D67 -1.15805 0.00000 -0.00023 0.00459 0.00436 -1.15369 D68 1.02503 0.00001 -0.00023 0.00396 0.00373 1.02876 D69 -2.12991 0.00004 0.00018 0.00422 0.00440 -2.12551 D70 3.14075 -0.00002 -0.00020 0.00341 0.00320 -3.13924 D71 -0.01419 0.00001 0.00021 0.00366 0.00387 -0.01032 D72 -1.00551 -0.00002 -0.00020 0.00345 0.00325 -1.00226 D73 2.12273 0.00002 0.00021 0.00371 0.00392 2.12665 D74 0.00362 -0.00002 0.00034 -0.00643 -0.00608 -0.00246 D75 -2.10274 -0.00005 0.00039 -0.00751 -0.00712 -2.10986 D76 2.10697 -0.00006 0.00040 -0.00775 -0.00736 2.09961 D77 2.11107 0.00004 0.00043 -0.00742 -0.00699 2.10408 D78 0.00472 0.00000 0.00048 -0.00850 -0.00803 -0.00331 D79 -2.06876 -0.00001 0.00048 -0.00875 -0.00827 -2.07703 D80 -2.09741 -0.00001 0.00042 -0.00759 -0.00717 -2.10459 D81 2.07942 -0.00004 0.00046 -0.00868 -0.00821 2.07121 D82 0.00594 -0.00005 0.00047 -0.00892 -0.00845 -0.00251 D83 0.00185 -0.00001 0.00034 -0.00620 -0.00586 -0.00401 D84 3.13133 -0.00001 -0.00005 -0.00649 -0.00654 3.12478 D85 -3.12538 -0.00005 -0.00010 -0.00648 -0.00658 -3.13197 D86 0.00409 -0.00005 -0.00049 -0.00677 -0.00726 -0.00317 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.014680 0.001800 NO RMS Displacement 0.003605 0.001200 NO Predicted change in Energy=-2.578172D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047066 1.484806 0.040339 2 8 0 0.568478 1.198427 -1.241993 3 6 0 -0.818457 1.023923 -1.198069 4 8 0 -1.352349 0.760515 -2.262831 5 8 0 2.251949 1.653750 0.129693 6 6 0 -0.083464 1.544766 1.040962 7 1 0 -0.130057 2.577074 1.475051 8 6 0 -1.347531 1.230118 0.202057 9 1 0 -2.057981 2.097305 0.196862 10 6 0 -2.048052 -0.011819 0.773259 11 1 0 -2.977079 -0.236565 0.192970 12 6 0 0.054286 0.513608 2.170936 13 1 0 0.947849 0.745159 2.802162 14 6 0 -1.070811 -1.194667 0.719910 15 1 0 -0.790481 -1.394233 -0.346998 16 1 0 -1.581935 -2.109349 1.112360 17 6 0 0.171445 -0.884744 1.548121 18 1 0 1.090063 -0.928618 0.906894 19 1 0 0.292985 -1.639817 2.365030 20 6 0 -1.231600 0.554951 2.950685 21 6 0 -2.326911 0.278298 2.222696 22 1 0 -3.354224 0.239789 2.594587 23 1 0 -1.209284 0.784232 4.019226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398368 0.000000 3 C 2.286097 1.398560 0.000000 4 O 3.403877 2.218886 1.219895 0.000000 5 O 1.219947 2.218764 3.403972 4.417353 0.000000 6 C 1.510939 2.399346 2.413452 3.624936 2.509271 7 H 2.153385 3.125852 3.167292 4.331933 2.887295 8 C 2.413527 2.399453 1.510889 2.509227 3.625046 9 H 3.168749 3.126751 2.152766 2.887042 4.333215 10 C 3.515226 3.517410 2.543777 3.209104 4.655997 11 H 4.379515 4.085254 2.860676 3.108838 5.560578 12 C 2.543282 3.518729 3.517427 4.658098 3.208788 13 H 2.860872 4.087122 4.381711 5.562850 3.109390 14 C 3.482354 3.501889 2.943546 3.577533 4.416171 15 H 3.437364 3.060992 2.563705 2.937524 4.332876 16 H 4.580265 4.594414 3.967162 4.436298 5.461247 17 C 2.941919 3.504565 3.487761 4.421785 3.575527 18 H 2.564641 3.068238 3.447569 4.343467 2.936434 19 H 3.966875 4.598059 4.585465 5.466792 4.436424 20 C 3.811439 4.607916 4.195567 5.218964 4.615244 21 C 4.195482 4.608035 3.812220 4.615437 5.219051 22 H 5.238855 5.570092 4.629170 5.279504 6.285234 23 H 4.627468 5.568879 5.237400 6.283730 5.278699 6 7 8 9 10 6 C 0.000000 7 H 1.120832 0.000000 8 C 1.549397 2.217442 0.000000 9 H 2.217323 2.362379 1.121062 0.000000 10 C 2.520760 3.297512 1.536037 2.186490 0.000000 11 H 3.502176 4.203074 2.192411 2.508327 1.118185 12 C 1.535938 2.185437 2.520906 3.296473 2.578643 13 H 2.191986 2.505797 3.502071 4.201297 3.696604 14 C 2.929577 3.959960 2.494860 3.476372 1.535245 15 H 3.326262 4.418971 2.738428 3.754089 2.178883 16 H 3.950073 4.919559 3.469242 4.331362 2.175291 17 C 2.494937 3.475691 2.931181 3.960916 2.507703 18 H 2.740943 3.755179 3.331486 4.423860 3.272025 19 H 3.469358 4.330497 3.950478 4.918748 3.265665 20 C 2.438236 2.734936 2.832711 3.262714 2.393534 21 C 2.834342 3.266422 2.438879 2.735894 1.504259 22 H 3.848973 4.136607 3.275938 3.298439 2.255355 23 H 3.273521 3.294213 3.845609 4.129759 3.445798 11 12 13 14 15 11 H 0.000000 12 C 3.696523 0.000000 13 H 4.814221 1.118265 0.000000 14 C 2.197608 2.507892 3.489081 0.000000 15 H 2.532385 3.270089 4.185211 1.121028 0.000000 16 H 2.509786 3.267676 4.171745 1.118888 1.807627 17 C 3.488520 1.535256 2.198182 1.524856 2.185488 18 H 4.186916 2.179599 2.532547 2.185205 2.307702 19 H 4.168966 2.175290 2.511581 2.182778 2.930752 20 C 3.358301 1.504400 2.192769 2.839608 3.855985 21 C 2.192622 2.393355 3.358242 2.450669 3.429476 22 H 2.477280 3.445634 4.336625 3.284213 4.230335 23 H 4.336745 2.255221 2.477093 3.849766 4.897450 16 17 18 19 20 16 H 0.000000 17 C 2.182633 0.000000 18 H 2.928466 1.121141 0.000000 19 H 2.303251 1.119039 1.807567 0.000000 20 C 3.255867 2.451212 3.430477 2.735755 0.000000 21 C 2.736548 2.837164 3.855346 3.250120 1.343954 22 H 3.294914 3.845777 4.895423 4.109470 2.175239 23 H 4.118441 3.286069 4.231720 3.296845 1.093090 21 22 23 21 C 0.000000 22 H 1.093233 0.000000 23 H 2.175449 2.631878 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 -1.409571 -1.143642 -0.195683 2 8 0 -2.145990 -0.001402 0.133574 3 6 0 -1.412423 1.142454 -0.197250 4 8 0 -1.952405 2.207522 0.052132 5 8 0 -1.947957 -2.209828 0.052627 6 6 0 -0.087240 -0.774016 -0.826360 7 1 0 -0.056721 -1.179940 -1.870659 8 6 0 -0.088188 0.775380 -0.825297 9 1 0 -0.057151 1.182439 -1.869385 10 6 0 1.121622 1.290030 -0.031001 11 1 0 1.148520 2.407829 -0.042781 12 6 0 1.124497 -1.288608 -0.035161 13 1 0 1.153477 -2.406382 -0.051240 14 6 0 1.025880 0.760803 1.406959 15 1 0 0.087656 1.149391 1.881764 16 1 0 1.891493 1.151188 1.998756 17 6 0 1.029681 -0.764046 1.404581 18 1 0 0.094716 -1.158300 1.881404 19 1 0 1.898821 -1.152045 1.993055 20 6 0 2.343232 -0.668931 -0.662779 21 6 0 2.342874 0.675014 -0.657973 22 1 0 3.134413 1.320358 -1.048044 23 1 0 3.133411 -1.311494 -1.059739 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2963068 0.9031400 0.6743812 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 475.3787715295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition structures experiment\TDAC(iii)-exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000763 -0.000052 -0.000653 Ang= -0.12 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) = -0.159906572206 A.U. after 11 cycles NFock= 10 Conv=0.30D-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 0.000066237 0.000485673 -0.000071192 2 8 -0.000073127 -0.000087103 -0.000073180 3 6 0.000108608 -0.000183567 -0.000031731 4 8 -0.000001499 0.000046826 0.000036851 5 8 -0.000086990 -0.000165699 0.000049026 6 6 0.000054140 -0.000206301 -0.000057944 7 1 0.000026790 0.000090765 0.000008850 8 6 0.000006439 0.000171979 0.000014411 9 1 -0.000049192 -0.000102831 0.000057590 10 6 -0.000101714 -0.000213168 0.000001376 11 1 0.000018132 0.000081342 -0.000014528 12 6 0.000022843 0.000047936 0.000127692 13 1 -0.000051540 -0.000032825 -0.000059607 14 6 -0.000156757 0.000119990 -0.000452740 15 1 0.000035092 -0.000058633 0.000203152 16 1 -0.000084875 -0.000120031 0.000056013 17 6 0.000507211 0.000188405 -0.000037713 18 1 -0.000214793 -0.000015992 0.000138980 19 1 -0.000007231 -0.000031546 0.000071407 20 6 0.000182298 -0.000192072 0.000071044 21 6 -0.000238203 0.000155857 0.000006205 22 1 0.000026294 0.000070338 -0.000079878 23 1 0.000011835 -0.000049344 0.000035918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507211 RMS 0.000142304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292295 RMS 0.000056995 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 6 8 7 9 10 11 12 13 14 15 16 DE= 2.76D-07 DEPred=-2.58D-06 R=-1.07D-01 Trust test=-1.07D-01 RLast= 3.88D-02 DXMaxT set to 8.92D-02 ITU= -1 1 -1 0 1 -1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00161 0.00497 0.00765 0.01040 0.01479 Eigenvalues --- 0.01601 0.02156 0.02588 0.02742 0.03182 Eigenvalues --- 0.03266 0.04216 0.04456 0.04602 0.04763 Eigenvalues --- 0.05110 0.05215 0.05313 0.05699 0.05730 Eigenvalues --- 0.06058 0.06434 0.07484 0.08188 0.08341 Eigenvalues --- 0.08774 0.09028 0.09058 0.10238 0.10661 Eigenvalues --- 0.12462 0.15769 0.15947 0.16105 0.19246 Eigenvalues --- 0.20398 0.23796 0.24170 0.24747 0.24979 Eigenvalues --- 0.25768 0.26689 0.27166 0.27739 0.29188 Eigenvalues --- 0.29648 0.35008 0.35927 0.36663 0.37174 Eigenvalues --- 0.37217 0.37230 0.37237 0.37247 0.37463 Eigenvalues --- 0.37767 0.39050 0.40226 0.41006 0.44778 Eigenvalues --- 0.49392 0.71868 1.00115 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.20607068D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.47678 0.52851 -0.00360 -0.03738 0.03569 Iteration 1 RMS(Cart)= 0.00165828 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64253 0.00007 -0.00004 0.00020 0.00016 2.64269 R2 2.30537 -0.00011 -0.00005 -0.00008 -0.00013 2.30524 R3 2.85526 0.00001 -0.00003 0.00014 0.00011 2.85537 R4 2.64290 -0.00006 -0.00001 -0.00005 -0.00006 2.64284 R5 2.30527 -0.00004 -0.00002 -0.00007 -0.00008 2.30518 R6 2.85517 0.00005 -0.00009 0.00032 0.00023 2.85540 R7 2.11807 0.00009 0.00005 0.00008 0.00013 2.11819 R8 2.92794 0.00005 -0.00004 0.00005 0.00001 2.92795 R9 2.90250 0.00013 0.00021 0.00012 0.00034 2.90284 R10 2.11850 -0.00005 0.00009 -0.00016 -0.00007 2.11843 R11 2.90269 0.00000 -0.00022 0.00019 -0.00003 2.90266 R12 2.11306 -0.00002 -0.00010 0.00006 -0.00004 2.11302 R13 2.90119 0.00002 0.00001 0.00007 0.00008 2.90127 R14 2.84264 0.00004 -0.00015 0.00017 0.00002 2.84266 R15 2.11321 -0.00008 0.00000 -0.00013 -0.00013 2.11308 R16 2.90121 -0.00007 -0.00007 -0.00009 -0.00016 2.90105 R17 2.84290 0.00001 -0.00019 0.00017 -0.00003 2.84288 R18 2.11844 -0.00017 -0.00007 -0.00030 -0.00038 2.11806 R19 2.11439 0.00016 0.00001 0.00031 0.00032 2.11471 R20 2.88156 0.00029 0.00007 0.00033 0.00040 2.88196 R21 2.11865 -0.00025 0.00022 -0.00067 -0.00045 2.11819 R22 2.11468 0.00007 -0.00018 0.00030 0.00013 2.11480 R23 2.53970 0.00019 -0.00009 0.00026 0.00017 2.53987 R24 2.06564 0.00003 0.00004 0.00000 0.00004 2.06568 R25 2.06591 -0.00005 0.00003 -0.00016 -0.00012 2.06579 A1 2.01922 0.00003 -0.00006 0.00014 0.00008 2.01930 A2 1.93836 0.00001 0.00006 0.00001 0.00007 1.93843 A3 2.32538 -0.00004 0.00006 -0.00014 -0.00008 2.32530 A4 1.91363 -0.00002 0.00001 -0.00007 -0.00005 1.91357 A5 2.01922 0.00000 -0.00001 0.00003 0.00002 2.01924 A6 1.93836 0.00004 -0.00007 0.00009 0.00003 1.93838 A7 2.32548 -0.00004 0.00006 -0.00013 -0.00007 2.32541 A8 1.90090 -0.00004 0.00002 -0.00024 -0.00022 1.90068 A9 1.81709 -0.00001 -0.00008 0.00005 -0.00003 1.81706 A10 1.97519 0.00006 0.00004 0.00023 0.00026 1.97546 A11 1.94209 0.00002 0.00010 -0.00003 0.00007 1.94216 A12 1.91466 0.00001 -0.00005 0.00003 -0.00002 1.91465 A13 1.91257 -0.00004 -0.00002 -0.00004 -0.00006 1.91252 A14 1.81705 -0.00003 0.00010 -0.00010 0.00000 1.81705 A15 1.89989 0.00006 -0.00005 0.00045 0.00040 1.90030 A16 1.97574 -0.00003 0.00006 -0.00012 -0.00007 1.97567 A17 1.94169 0.00002 -0.00002 0.00025 0.00023 1.94191 A18 1.91232 0.00008 -0.00006 0.00018 0.00012 1.91244 A19 1.91574 -0.00009 -0.00001 -0.00061 -0.00063 1.91511 A20 1.92670 -0.00003 -0.00023 -0.00011 -0.00035 1.92635 A21 1.89623 0.00001 0.00027 -0.00003 0.00024 1.89647 A22 1.86181 -0.00004 0.00000 -0.00040 -0.00040 1.86141 A23 1.93475 0.00003 0.00009 0.00025 0.00034 1.93509 A24 1.96577 0.00001 -0.00007 0.00011 0.00003 1.96581 A25 1.87557 0.00002 -0.00004 0.00017 0.00013 1.87570 A26 1.92615 0.00002 0.00017 -0.00020 -0.00003 1.92613 A27 1.89640 0.00002 -0.00036 0.00045 0.00009 1.89649 A28 1.86107 0.00001 0.00009 0.00008 0.00017 1.86124 A29 1.93543 -0.00003 -0.00010 0.00004 -0.00006 1.93538 A30 1.96572 0.00001 -0.00007 0.00016 0.00009 1.96581 A31 1.87604 -0.00003 0.00026 -0.00052 -0.00026 1.87577 A32 1.90647 0.00011 0.00043 0.00040 0.00082 1.90730 A33 1.90380 -0.00002 -0.00032 0.00000 -0.00032 1.90348 A34 1.92101 -0.00004 -0.00012 0.00018 0.00007 1.92108 A35 1.87813 -0.00002 0.00014 -0.00020 -0.00006 1.87807 A36 1.92771 -0.00007 0.00006 -0.00043 -0.00037 1.92734 A37 1.92602 0.00004 -0.00019 0.00006 -0.00013 1.92589 A38 1.92122 0.00001 0.00000 -0.00011 -0.00011 1.92111 A39 1.90730 0.00003 -0.00037 0.00069 0.00031 1.90762 A40 1.90363 -0.00004 0.00057 -0.00065 -0.00007 1.90356 A41 1.92720 -0.00003 -0.00014 0.00012 -0.00002 1.92718 A42 1.92606 0.00001 -0.00004 -0.00012 -0.00017 1.92589 A43 1.87772 0.00001 -0.00001 0.00008 0.00007 1.87779 A44 1.99347 0.00003 -0.00001 0.00018 0.00017 1.99364 A45 2.08861 -0.00002 -0.00004 -0.00004 -0.00008 2.08854 A46 2.20102 -0.00001 0.00005 -0.00014 -0.00008 2.20094 A47 1.99386 -0.00003 0.00000 -0.00013 -0.00012 1.99373 A48 2.08884 -0.00004 -0.00010 -0.00007 -0.00016 2.08868 A49 2.20041 0.00006 0.00010 0.00019 0.00029 2.20070 D1 3.13726 -0.00007 -0.00161 -0.00061 -0.00222 3.13503 D2 -0.02358 0.00005 0.00137 -0.00026 0.00111 -0.02247 D3 -2.05771 -0.00007 -0.00223 0.00019 -0.00204 -2.05974 D4 0.01557 -0.00007 -0.00215 0.00007 -0.00208 0.01349 D5 2.09102 -0.00009 -0.00220 0.00017 -0.00203 2.08899 D6 1.06009 0.00008 0.00145 0.00063 0.00208 1.06217 D7 3.13336 0.00008 0.00153 0.00051 0.00204 3.13540 D8 -1.07437 0.00006 0.00148 0.00061 0.00209 -1.07229 D9 -3.13476 -0.00005 -0.00106 0.00037 -0.00069 -3.13544 D10 0.02192 0.00000 0.00005 0.00036 0.00041 0.02233 D11 -0.01146 -0.00004 -0.00136 -0.00030 -0.00166 -0.01312 D12 2.06085 -0.00001 -0.00136 0.00015 -0.00121 2.05964 D13 -2.08687 -0.00010 -0.00138 -0.00039 -0.00177 -2.08864 D14 -3.13439 0.00002 0.00000 -0.00032 -0.00031 -3.13471 D15 -1.06208 0.00005 0.00001 0.00013 0.00014 -1.06194 D16 1.07339 -0.00004 -0.00001 -0.00041 -0.00042 1.07297 D17 -0.00236 0.00006 0.00202 0.00013 0.00215 -0.00021 D18 -2.04587 0.00000 0.00203 -0.00047 0.00157 -2.04430 D19 2.11583 0.00005 0.00211 0.00002 0.00213 2.11796 D20 2.04255 0.00002 0.00204 -0.00014 0.00191 2.04445 D21 -0.00096 -0.00004 0.00206 -0.00074 0.00132 0.00036 D22 -2.12245 0.00000 0.00214 -0.00025 0.00189 -2.12056 D23 -2.12006 0.00001 0.00203 -0.00014 0.00189 -2.11817 D24 2.11962 -0.00005 0.00205 -0.00074 0.00131 2.12092 D25 -0.00187 0.00000 0.00212 -0.00025 0.00187 0.00000 D26 1.14916 -0.00002 -0.00118 0.00003 -0.00116 1.14800 D27 -0.97643 0.00000 -0.00094 -0.00019 -0.00113 -0.97756 D28 -2.99381 0.00001 -0.00111 0.00016 -0.00095 -2.99476 D29 -0.97761 -0.00001 -0.00120 0.00016 -0.00104 -0.97865 D30 -3.10319 0.00000 -0.00096 -0.00006 -0.00101 -3.10420 D31 1.16261 0.00002 -0.00113 0.00029 -0.00084 1.16178 D32 -3.11460 -0.00001 -0.00128 0.00020 -0.00108 -3.11568 D33 1.04300 0.00000 -0.00103 -0.00002 -0.00105 1.04195 D34 -0.97438 0.00002 -0.00120 0.00033 -0.00087 -0.97526 D35 -1.14650 -0.00002 -0.00130 0.00011 -0.00119 -1.14769 D36 0.97847 0.00001 -0.00116 0.00033 -0.00083 0.97764 D37 2.99561 0.00002 -0.00107 0.00030 -0.00077 2.99484 D38 3.11714 -0.00002 -0.00142 0.00019 -0.00123 3.11592 D39 -1.04107 0.00001 -0.00128 0.00041 -0.00087 -1.04194 D40 0.97607 0.00002 -0.00119 0.00038 -0.00081 0.97526 D41 0.98012 -0.00003 -0.00134 0.00016 -0.00118 0.97894 D42 3.10509 -0.00001 -0.00120 0.00038 -0.00082 3.10427 D43 -1.16096 0.00001 -0.00111 0.00035 -0.00076 -1.16172 D44 -1.07024 0.00001 -0.00215 0.00042 -0.00174 -1.07198 D45 -3.11869 -0.00002 -0.00238 0.00044 -0.00195 -3.12064 D46 1.04902 -0.00003 -0.00187 0.00025 -0.00162 1.04740 D47 1.04980 -0.00001 -0.00221 0.00041 -0.00180 1.04801 D48 -0.99865 -0.00003 -0.00244 0.00043 -0.00201 -1.00065 D49 -3.11412 -0.00005 -0.00193 0.00025 -0.00168 -3.11580 D50 -3.07845 0.00004 -0.00227 0.00081 -0.00146 -3.07991 D51 1.15629 0.00001 -0.00250 0.00083 -0.00167 1.15462 D52 -0.95918 -0.00001 -0.00199 0.00065 -0.00134 -0.96052 D53 -1.02359 -0.00006 -0.00187 -0.00064 -0.00251 -1.02610 D54 2.12991 -0.00004 -0.00235 -0.00025 -0.00260 2.12731 D55 -3.13999 0.00001 -0.00153 -0.00030 -0.00183 3.14137 D56 0.01351 0.00003 -0.00201 0.00009 -0.00192 0.01160 D57 1.00738 -0.00005 -0.00158 -0.00080 -0.00237 1.00501 D58 -2.12231 -0.00003 -0.00205 -0.00041 -0.00246 -2.12477 D59 -1.04581 0.00002 -0.00210 0.00072 -0.00138 -1.04719 D60 1.07350 0.00001 -0.00251 0.00124 -0.00127 1.07223 D61 3.12183 0.00001 -0.00241 0.00136 -0.00105 3.12078 D62 3.11746 0.00000 -0.00201 0.00065 -0.00137 3.11609 D63 -1.04642 -0.00001 -0.00243 0.00116 -0.00126 -1.04768 D64 1.00192 0.00000 -0.00232 0.00128 -0.00104 1.00087 D65 0.96185 0.00002 -0.00204 0.00078 -0.00127 0.96059 D66 3.08116 0.00001 -0.00246 0.00129 -0.00116 3.08000 D67 -1.15369 0.00002 -0.00235 0.00141 -0.00094 -1.15464 D68 1.02876 -0.00008 -0.00181 -0.00062 -0.00244 1.02632 D69 -2.12551 -0.00002 -0.00205 -0.00001 -0.00206 -2.12757 D70 -3.13924 -0.00004 -0.00159 -0.00072 -0.00230 -3.14154 D71 -0.01032 0.00001 -0.00183 -0.00010 -0.00192 -0.01224 D72 -1.00226 -0.00009 -0.00157 -0.00093 -0.00250 -1.00476 D73 2.12665 -0.00003 -0.00181 -0.00031 -0.00212 2.12453 D74 -0.00246 0.00000 0.00323 -0.00085 0.00238 -0.00009 D75 -2.10986 -0.00003 0.00378 -0.00171 0.00207 -2.10779 D76 2.09961 -0.00003 0.00391 -0.00180 0.00211 2.10172 D77 2.10408 0.00006 0.00373 -0.00052 0.00321 2.10729 D78 -0.00331 0.00003 0.00428 -0.00138 0.00291 -0.00041 D79 -2.07703 0.00003 0.00441 -0.00147 0.00294 -2.07409 D80 -2.10459 0.00002 0.00382 -0.00100 0.00282 -2.10177 D81 2.07121 -0.00001 0.00438 -0.00187 0.00251 2.07372 D82 -0.00251 -0.00001 0.00451 -0.00196 0.00255 0.00004 D83 -0.00401 0.00010 0.00291 0.00088 0.00378 -0.00023 D84 3.12478 0.00008 0.00342 0.00046 0.00388 3.12866 D85 -3.13197 0.00004 0.00317 0.00021 0.00338 -3.12859 D86 -0.00317 0.00002 0.00368 -0.00021 0.00347 0.00030 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.008369 0.001800 NO RMS Displacement 0.001658 0.001200 NO Predicted change in Energy=-2.325364D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046975 1.487579 0.040755 2 8 0 0.569389 1.199152 -1.241580 3 6 0 -0.817260 1.022530 -1.198033 4 8 0 -1.350418 0.757964 -2.262824 5 8 0 2.251779 1.656125 0.130994 6 6 0 -0.083904 1.545257 1.041205 7 1 0 -0.131675 2.577246 1.476097 8 6 0 -1.347372 1.229870 0.201664 9 1 0 -2.058263 2.096644 0.195605 10 6 0 -2.048350 -0.011618 0.773244 11 1 0 -2.977527 -0.235715 0.192985 12 6 0 0.054518 0.513270 2.170582 13 1 0 0.948207 0.744625 2.801575 14 6 0 -1.071738 -1.195068 0.720515 15 1 0 -0.792312 -1.397068 -0.345963 16 1 0 -1.583145 -2.108791 1.115307 17 6 0 0.171820 -0.884617 1.546967 18 1 0 1.089242 -0.927801 0.904402 19 1 0 0.294943 -1.639991 2.363454 20 6 0 -1.231100 0.553409 2.950808 21 6 0 -2.327033 0.279674 2.222490 22 1 0 -3.354624 0.244217 2.593728 23 1 0 -1.208249 0.780015 4.019931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398450 0.000000 3 C 2.286097 1.398531 0.000000 4 O 3.403867 2.218839 1.219850 0.000000 5 O 1.219879 2.218833 3.403932 4.417339 0.000000 6 C 1.510998 2.399519 2.413554 3.624983 2.509221 7 H 2.153322 3.126724 3.168302 4.332973 2.887666 8 C 2.413545 2.399556 1.511013 2.509264 3.624993 9 H 3.168192 3.126587 2.153146 2.887384 4.332977 10 C 3.516414 3.518244 2.543812 3.208906 4.656712 11 H 4.380585 4.086250 2.860920 3.109000 5.561343 12 C 2.543700 3.518292 3.516662 4.657125 3.208425 13 H 2.860744 4.086221 4.380749 5.561654 3.108397 14 C 3.485342 3.503628 2.943353 3.576634 4.418439 15 H 3.442922 3.065407 2.565365 2.937686 4.337737 16 H 4.583237 4.596826 3.967781 4.436689 5.463525 17 C 2.943108 3.503734 3.485758 4.419252 3.575833 18 H 2.565489 3.065847 3.443657 4.338786 2.937061 19 H 3.967640 4.596991 4.583688 5.464417 4.435928 20 C 3.811916 4.608131 4.195738 5.219008 4.614952 21 C 4.195585 4.608090 3.811985 4.615256 5.218668 22 H 5.238100 5.569504 4.628330 5.278909 6.284130 23 H 4.628231 5.569486 5.238209 6.284403 5.278560 6 7 8 9 10 6 C 0.000000 7 H 1.120899 0.000000 8 C 1.549402 2.217549 0.000000 9 H 2.217466 2.362706 1.121027 0.000000 10 C 2.520855 3.296948 1.536023 2.185986 0.000000 11 H 3.502055 4.202142 2.192127 2.506981 1.118163 12 C 1.536115 2.185629 2.521002 3.297188 2.578782 13 H 2.192069 2.506299 3.502096 4.202129 3.696672 14 C 2.930536 3.960427 2.495096 3.476224 1.535288 15 H 3.329167 4.421710 2.740217 3.755257 2.179388 16 H 3.950352 4.918931 3.469436 4.330967 2.175215 17 C 2.495091 3.475864 2.930672 3.960728 2.507973 18 H 2.740621 3.755374 3.329635 4.422267 3.271250 19 H 3.469535 4.330646 3.950523 4.919307 3.266709 20 C 2.438525 2.734854 2.833534 3.264493 2.393520 21 C 2.833507 3.264283 2.438514 2.735303 1.504270 22 H 3.847160 4.132738 3.274529 3.295911 2.255208 23 H 3.274531 3.295473 3.847192 4.132978 3.445784 11 12 13 14 15 11 H 0.000000 12 C 3.696642 0.000000 13 H 4.814270 1.118194 0.000000 14 C 2.197880 2.507901 3.489040 0.000000 15 H 2.532661 3.271011 4.186078 1.120829 0.000000 16 H 2.510656 3.266611 4.170519 1.119056 1.807561 17 C 3.488943 1.535169 2.198011 1.525070 2.185255 18 H 4.186132 2.179577 2.533016 2.185195 2.307351 19 H 4.170370 2.175209 2.510995 2.182893 2.929518 20 C 3.358319 1.504386 2.192764 2.838446 3.855593 21 C 2.192637 2.393543 3.358381 2.450828 3.429837 22 H 2.477116 3.445822 4.336815 3.285124 4.230963 23 H 4.336769 2.255177 2.477085 3.847822 4.896297 16 17 18 19 20 16 H 0.000000 17 C 2.182849 0.000000 18 H 2.929311 1.120900 0.000000 19 H 2.303228 1.119107 1.807472 0.000000 20 C 3.252739 2.450892 3.430124 2.735835 0.000000 21 C 2.735688 2.838340 3.855683 3.252652 1.344042 22 H 3.295530 3.847828 4.896467 4.113710 2.175422 23 H 4.113708 3.284987 4.231031 3.295441 1.093113 21 22 23 21 C 0.000000 22 H 1.093168 0.000000 23 H 2.175503 2.632121 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411001 -1.143176 -0.196905 2 8 0 -2.146242 -0.000367 0.133354 3 6 0 -1.411501 1.142920 -0.196707 4 8 0 -1.950571 2.208361 0.052841 5 8 0 -1.949334 -2.208978 0.052832 6 6 0 -0.087635 -0.774495 -0.826102 7 1 0 -0.056224 -1.181034 -1.870207 8 6 0 -0.087876 0.774907 -0.825786 9 1 0 -0.056962 1.181672 -1.869955 10 6 0 1.122787 1.289550 -0.032813 11 1 0 1.150467 2.407287 -0.046514 12 6 0 1.123228 -1.289232 -0.033317 13 1 0 1.151115 -2.406983 -0.047868 14 6 0 1.027738 0.762326 1.405974 15 1 0 0.091459 1.153212 1.882260 16 1 0 1.895446 1.151445 1.995852 17 6 0 1.028078 -0.762743 1.405607 18 1 0 0.092054 -1.154138 1.882142 19 1 0 1.895976 -1.151783 1.995353 20 6 0 2.343087 -0.671486 -0.660621 21 6 0 2.342854 0.672556 -0.660175 22 1 0 3.133447 1.316775 -1.053826 23 1 0 3.133844 -1.315346 -1.054378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962287 0.9031185 0.6743726 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 475.3715031358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Transition structures experiment\TDAC(iii)-exo-product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000351 -0.000024 0.000336 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159909145075 A.U. after 10 cycles NFock= 9 Conv=0.95D-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 -0.000054732 0.000005132 0.000008204 2 8 -0.000052438 -0.000003002 0.000010964 3 6 0.000076016 0.000035293 0.000094448 4 8 -0.000041523 -0.000028791 -0.000039789 5 8 0.000018247 0.000001626 0.000016027 6 6 0.000015818 -0.000081539 -0.000063231 7 1 0.000004530 0.000040025 0.000012127 8 6 0.000080167 0.000054433 -0.000039906 9 1 -0.000013169 -0.000051479 0.000013771 10 6 -0.000019045 -0.000111499 -0.000034989 11 1 0.000016000 0.000028779 -0.000011435 12 6 0.000010816 0.000000319 0.000037469 13 1 -0.000021944 -0.000006480 -0.000034010 14 6 -0.000153648 0.000098122 -0.000240880 15 1 0.000007200 -0.000020607 0.000090394 16 1 -0.000036151 -0.000046560 0.000021821 17 6 0.000276521 0.000101582 -0.000009612 18 1 -0.000103077 -0.000006687 0.000063133 19 1 -0.000006527 -0.000012637 0.000040602 20 6 0.000053751 -0.000035298 0.000014550 21 6 -0.000071355 0.000031974 0.000065049 22 1 0.000012070 -0.000005333 -0.000023512 23 1 0.000002472 0.000012625 0.000008806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276521 RMS 0.000065346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172547 RMS 0.000025595 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 6 8 7 9 10 11 12 13 14 15 16 17 DE= -2.57D-06 DEPred=-2.33D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 1.5000D-01 5.2538D-02 Trust test= 1.11D+00 RLast= 1.75D-02 DXMaxT set to 8.92D-02 ITU= 1 -1 1 -1 0 1 -1 1 0 -1 1 1 1 1 0 1 0 Eigenvalues --- 0.00244 0.00515 0.00762 0.01106 0.01478 Eigenvalues --- 0.01669 0.02083 0.02602 0.02745 0.03184 Eigenvalues --- 0.03375 0.04200 0.04490 0.04610 0.04797 Eigenvalues --- 0.05105 0.05224 0.05263 0.05589 0.05734 Eigenvalues --- 0.06006 0.06315 0.07533 0.08098 0.08275 Eigenvalues --- 0.08780 0.08941 0.09029 0.10196 0.10669 Eigenvalues --- 0.11856 0.15753 0.15911 0.15994 0.19215 Eigenvalues --- 0.20479 0.23680 0.24175 0.24769 0.24981 Eigenvalues --- 0.25868 0.26688 0.27325 0.27707 0.29310 Eigenvalues --- 0.29697 0.34437 0.35456 0.36540 0.36703 Eigenvalues --- 0.37176 0.37220 0.37230 0.37242 0.37256 Eigenvalues --- 0.37798 0.37891 0.40005 0.40988 0.44152 Eigenvalues --- 0.48129 0.69322 1.00541 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.99794768D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34891 -0.17770 -0.20956 0.01006 0.02829 Iteration 1 RMS(Cart)= 0.00024918 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64269 -0.00001 0.00008 -0.00009 -0.00001 2.64268 R2 2.30524 0.00002 -0.00004 0.00008 0.00005 2.30528 R3 2.85537 -0.00005 0.00005 -0.00020 -0.00014 2.85523 R4 2.64284 -0.00005 -0.00002 -0.00011 -0.00014 2.64270 R5 2.30518 0.00006 -0.00003 0.00019 0.00016 2.30534 R6 2.85540 -0.00006 0.00013 -0.00034 -0.00022 2.85518 R7 2.11819 0.00004 0.00004 0.00010 0.00014 2.11833 R8 2.92795 -0.00002 0.00002 -0.00024 -0.00023 2.92772 R9 2.90284 0.00000 0.00005 -0.00004 0.00001 2.90285 R10 2.11843 -0.00003 -0.00005 -0.00003 -0.00009 2.11835 R11 2.90266 0.00000 0.00006 0.00002 0.00009 2.90275 R12 2.11302 -0.00001 0.00001 -0.00006 -0.00005 2.11297 R13 2.90127 -0.00007 0.00002 -0.00034 -0.00032 2.90095 R14 2.84266 0.00006 0.00006 0.00013 0.00019 2.84285 R15 2.11308 -0.00004 -0.00005 -0.00005 -0.00011 2.11297 R16 2.90105 -0.00005 -0.00004 -0.00007 -0.00011 2.90094 R17 2.84288 0.00001 0.00006 -0.00012 -0.00006 2.84282 R18 2.11806 -0.00008 -0.00013 -0.00014 -0.00027 2.11779 R19 2.11471 0.00006 0.00012 0.00011 0.00023 2.11494 R20 2.88196 0.00017 0.00014 0.00032 0.00046 2.88242 R21 2.11819 -0.00012 -0.00024 -0.00018 -0.00042 2.11778 R22 2.11480 0.00004 0.00010 0.00007 0.00016 2.11497 R23 2.53987 0.00006 0.00010 -0.00001 0.00009 2.53996 R24 2.06568 0.00001 0.00000 0.00004 0.00004 2.06573 R25 2.06579 -0.00002 -0.00006 -0.00002 -0.00008 2.06571 A1 2.01930 0.00002 0.00005 0.00003 0.00008 2.01938 A2 1.93843 0.00000 0.00001 -0.00002 -0.00002 1.93842 A3 2.32530 -0.00001 -0.00006 0.00000 -0.00006 2.32525 A4 1.91357 0.00000 -0.00003 -0.00003 -0.00005 1.91352 A5 2.01924 0.00002 0.00001 0.00009 0.00010 2.01935 A6 1.93838 0.00001 0.00003 -0.00001 0.00002 1.93841 A7 2.32541 -0.00003 -0.00004 -0.00008 -0.00012 2.32529 A8 1.90068 0.00000 -0.00007 -0.00006 -0.00013 1.90055 A9 1.81706 0.00000 0.00001 -0.00001 0.00000 1.81706 A10 1.97546 0.00000 0.00007 0.00002 0.00009 1.97555 A11 1.94216 0.00000 0.00001 0.00001 0.00001 1.94217 A12 1.91465 -0.00001 0.00001 0.00000 0.00001 1.91466 A13 1.91252 0.00001 -0.00003 0.00004 0.00001 1.91252 A14 1.81705 0.00000 -0.00003 0.00007 0.00004 1.81709 A15 1.90030 0.00001 0.00015 0.00008 0.00024 1.90053 A16 1.97567 -0.00001 -0.00004 -0.00009 -0.00013 1.97554 A17 1.94191 0.00001 0.00009 0.00014 0.00023 1.94214 A18 1.91244 0.00002 0.00008 0.00003 0.00011 1.91255 A19 1.91511 -0.00003 -0.00024 -0.00020 -0.00045 1.91466 A20 1.92635 0.00000 -0.00007 -0.00020 -0.00027 1.92608 A21 1.89647 -0.00001 0.00005 -0.00005 0.00000 1.89647 A22 1.86141 -0.00001 -0.00014 0.00009 -0.00005 1.86136 A23 1.93509 0.00000 0.00011 0.00007 0.00018 1.93527 A24 1.96581 0.00001 0.00004 0.00010 0.00014 1.96595 A25 1.87570 0.00001 0.00000 -0.00001 -0.00001 1.87569 A26 1.92613 0.00000 -0.00008 -0.00001 -0.00009 1.92604 A27 1.89649 -0.00001 0.00013 -0.00014 -0.00001 1.89648 A28 1.86124 0.00000 0.00001 0.00007 0.00008 1.86131 A29 1.93538 0.00000 0.00001 -0.00002 -0.00001 1.93537 A30 1.96581 0.00000 0.00007 0.00003 0.00010 1.96591 A31 1.87577 0.00001 -0.00013 0.00007 -0.00006 1.87571 A32 1.90730 0.00004 0.00022 0.00035 0.00057 1.90786 A33 1.90348 -0.00001 -0.00005 -0.00014 -0.00020 1.90328 A34 1.92108 -0.00001 0.00006 -0.00009 -0.00003 1.92105 A35 1.87807 -0.00001 -0.00006 -0.00003 -0.00009 1.87798 A36 1.92734 -0.00002 -0.00016 0.00001 -0.00015 1.92719 A37 1.92589 0.00002 0.00000 -0.00009 -0.00009 1.92580 A38 1.92111 -0.00001 -0.00003 0.00000 -0.00003 1.92108 A39 1.90762 0.00002 0.00020 0.00011 0.00031 1.90793 A40 1.90356 -0.00002 -0.00018 -0.00007 -0.00025 1.90331 A41 1.92718 -0.00001 0.00002 -0.00004 -0.00001 1.92717 A42 1.92589 0.00001 -0.00004 -0.00009 -0.00013 1.92577 A43 1.87779 0.00000 0.00003 0.00008 0.00011 1.87790 A44 1.99364 0.00001 0.00007 -0.00003 0.00004 1.99368 A45 2.08854 -0.00001 -0.00001 -0.00002 -0.00004 2.08850 A46 2.20094 0.00000 -0.00006 0.00005 0.00000 2.20094 A47 1.99373 -0.00001 -0.00006 0.00001 -0.00005 1.99369 A48 2.08868 -0.00001 -0.00003 -0.00012 -0.00015 2.08853 A49 2.20070 0.00003 0.00008 0.00011 0.00020 2.20090 D1 3.13503 0.00000 -0.00019 -0.00010 -0.00029 3.13474 D2 -0.02247 0.00000 -0.00009 -0.00005 -0.00014 -0.02261 D3 -2.05974 0.00000 0.00000 -0.00007 -0.00007 -2.05982 D4 0.01349 -0.00001 -0.00002 -0.00009 -0.00012 0.01337 D5 2.08899 0.00000 -0.00002 -0.00004 -0.00006 2.08893 D6 1.06217 0.00000 0.00012 0.00000 0.00012 1.06228 D7 3.13540 0.00000 0.00010 -0.00003 0.00007 3.13547 D8 -1.07229 0.00001 0.00011 0.00003 0.00013 -1.07215 D9 -3.13544 0.00000 0.00023 0.00037 0.00060 -3.13485 D10 0.02233 0.00000 0.00018 0.00018 0.00036 0.02268 D11 -0.01312 0.00000 -0.00019 -0.00023 -0.00041 -0.01354 D12 2.05964 0.00001 -0.00002 0.00001 -0.00001 2.05963 D13 -2.08864 -0.00002 -0.00025 -0.00025 -0.00051 -2.08914 D14 -3.13471 -0.00001 -0.00024 -0.00047 -0.00071 -3.13542 D15 -1.06194 0.00001 -0.00008 -0.00023 -0.00031 -1.06226 D16 1.07297 -0.00003 -0.00031 -0.00050 -0.00081 1.07216 D17 -0.00021 0.00001 0.00012 0.00018 0.00031 0.00010 D18 -2.04430 -0.00001 -0.00009 -0.00002 -0.00011 -2.04441 D19 2.11796 0.00000 0.00010 0.00013 0.00023 2.11819 D20 2.04445 0.00000 0.00005 0.00012 0.00016 2.04462 D21 0.00036 -0.00002 -0.00016 -0.00009 -0.00025 0.00011 D22 -2.12056 0.00000 0.00003 0.00006 0.00009 -2.12048 D23 -2.11817 0.00000 0.00004 0.00015 0.00019 -2.11798 D24 2.12092 -0.00002 -0.00017 -0.00005 -0.00022 2.12070 D25 0.00000 0.00000 0.00002 0.00009 0.00012 0.00011 D26 1.14800 -0.00001 -0.00005 -0.00017 -0.00022 1.14778 D27 -0.97756 0.00000 -0.00009 -0.00005 -0.00014 -0.97770 D28 -2.99476 0.00000 -0.00001 -0.00010 -0.00011 -2.99487 D29 -0.97865 0.00000 -0.00002 -0.00011 -0.00013 -0.97878 D30 -3.10420 0.00001 -0.00006 0.00001 -0.00005 -3.10426 D31 1.16178 0.00000 0.00003 -0.00004 -0.00001 1.16176 D32 -3.11568 0.00000 -0.00001 -0.00015 -0.00016 -3.11584 D33 1.04195 0.00001 -0.00005 -0.00003 -0.00008 1.04187 D34 -0.97526 0.00000 0.00003 -0.00008 -0.00004 -0.97530 D35 -1.14769 0.00000 -0.00002 -0.00009 -0.00011 -1.14780 D36 0.97764 0.00000 0.00011 -0.00016 -0.00005 0.97758 D37 2.99484 0.00000 0.00006 -0.00014 -0.00008 2.99475 D38 3.11592 0.00000 -0.00001 -0.00014 -0.00015 3.11577 D39 -1.04194 -0.00001 0.00011 -0.00021 -0.00010 -1.04204 D40 0.97526 0.00000 0.00007 -0.00019 -0.00013 0.97513 D41 0.97894 -0.00001 -0.00002 -0.00020 -0.00022 0.97872 D42 3.10427 -0.00001 0.00010 -0.00027 -0.00016 3.10410 D43 -1.16172 -0.00001 0.00006 -0.00025 -0.00020 -1.16191 D44 -1.07198 0.00000 -0.00013 -0.00021 -0.00034 -1.07232 D45 -3.12064 -0.00001 -0.00015 -0.00029 -0.00044 -3.12108 D46 1.04740 -0.00001 -0.00015 -0.00003 -0.00018 1.04722 D47 1.04801 -0.00001 -0.00011 -0.00044 -0.00056 1.04745 D48 -1.00065 -0.00001 -0.00013 -0.00053 -0.00066 -1.00131 D49 -3.11580 -0.00002 -0.00013 -0.00027 -0.00040 -3.11620 D50 -3.07991 0.00001 0.00001 -0.00028 -0.00027 -3.08018 D51 1.15462 0.00001 -0.00001 -0.00036 -0.00038 1.15424 D52 -0.96052 0.00000 -0.00001 -0.00011 -0.00012 -0.96064 D53 -1.02610 0.00001 -0.00025 0.00021 -0.00004 -1.02614 D54 2.12731 0.00001 -0.00009 0.00018 0.00010 2.12741 D55 3.14137 0.00002 -0.00010 0.00034 0.00024 -3.14157 D56 0.01160 0.00001 0.00006 0.00032 0.00038 0.01197 D57 1.00501 0.00000 -0.00026 0.00020 -0.00007 1.00494 D58 -2.12477 0.00000 -0.00010 0.00017 0.00007 -2.12470 D59 -1.04719 0.00001 0.00003 -0.00011 -0.00008 -1.04727 D60 1.07223 0.00000 0.00017 -0.00009 0.00009 1.07231 D61 3.12078 0.00001 0.00022 0.00004 0.00025 3.12103 D62 3.11609 0.00001 0.00004 0.00001 0.00005 3.11614 D63 -1.04768 0.00000 0.00018 0.00003 0.00021 -1.04747 D64 1.00087 0.00001 0.00023 0.00016 0.00038 1.00125 D65 0.96059 0.00001 0.00004 -0.00007 -0.00003 0.96056 D66 3.08000 0.00000 0.00017 -0.00004 0.00014 3.08013 D67 -1.15464 0.00001 0.00022 0.00008 0.00030 -1.15433 D68 1.02632 -0.00002 -0.00023 0.00002 -0.00021 1.02611 D69 -2.12757 0.00000 0.00004 0.00011 0.00015 -2.12743 D70 -3.14154 -0.00001 -0.00028 0.00007 -0.00021 3.14144 D71 -0.01224 0.00001 -0.00001 0.00016 0.00015 -0.01210 D72 -1.00476 -0.00001 -0.00032 0.00011 -0.00020 -1.00496 D73 2.12453 0.00000 -0.00005 0.00020 0.00015 2.12469 D74 -0.00009 0.00000 0.00002 0.00014 0.00016 0.00007 D75 -2.10779 -0.00001 -0.00022 0.00002 -0.00020 -2.10799 D76 2.10172 -0.00002 -0.00025 0.00000 -0.00025 2.10147 D77 2.10729 0.00002 0.00023 0.00051 0.00075 2.10804 D78 -0.00041 0.00001 -0.00001 0.00040 0.00039 -0.00002 D79 -2.07409 0.00001 -0.00003 0.00037 0.00034 -2.07375 D80 -2.10177 0.00001 0.00005 0.00043 0.00048 -2.10129 D81 2.07372 0.00000 -0.00019 0.00032 0.00012 2.07384 D82 0.00004 -0.00001 -0.00021 0.00029 0.00008 0.00011 D83 -0.00023 0.00001 0.00037 -0.00011 0.00026 0.00004 D84 3.12866 0.00002 0.00019 -0.00008 0.00011 3.12877 D85 -3.12859 -0.00001 0.00008 -0.00020 -0.00012 -3.12871 D86 0.00030 0.00000 -0.00010 -0.00017 -0.00027 0.00002 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001464 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-2.331743D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3985 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2199 -DE/DX = 0.0 ! ! R3 R(1,6) 1.511 -DE/DX = -0.0001 ! ! R4 R(2,3) 1.3985 -DE/DX = 0.0 ! ! R5 R(3,4) 1.2198 -DE/DX = 0.0001 ! ! R6 R(3,8) 1.511 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.1209 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5494 -DE/DX = 0.0 ! ! R9 R(6,12) 1.5361 -DE/DX = 0.0 ! ! R10 R(8,9) 1.121 -DE/DX = 0.0 ! ! R11 R(8,10) 1.536 -DE/DX = 0.0 ! ! R12 R(10,11) 1.1182 -DE/DX = 0.0 ! ! R13 R(10,14) 1.5353 -DE/DX = -0.0001 ! ! R14 R(10,21) 1.5043 -DE/DX = 0.0001 ! ! R15 R(12,13) 1.1182 -DE/DX = 0.0 ! ! R16 R(12,17) 1.5352 -DE/DX = 0.0 ! ! R17 R(12,20) 1.5044 -DE/DX = 0.0 ! ! R18 R(14,15) 1.1208 -DE/DX = -0.0001 ! ! R19 R(14,16) 1.1191 -DE/DX = 0.0001 ! ! R20 R(14,17) 1.5251 -DE/DX = 0.0002 ! ! R21 R(17,18) 1.1209 -DE/DX = -0.0001 ! ! R22 R(17,19) 1.1191 -DE/DX = 0.0 ! ! R23 R(20,21) 1.344 -DE/DX = 0.0001 ! ! R24 R(20,23) 1.0931 -DE/DX = 0.0 ! ! R25 R(21,22) 1.0932 -DE/DX = 0.0 ! ! A1 A(2,1,5) 115.6974 -DE/DX = 0.0 ! ! A2 A(2,1,6) 111.0641 -DE/DX = 0.0 ! ! A3 A(5,1,6) 133.2301 -DE/DX = 0.0 ! ! A4 A(1,2,3) 109.6397 -DE/DX = 0.0 ! ! A5 A(2,3,4) 115.6941 -DE/DX = 0.0 ! ! A6 A(2,3,8) 111.0613 -DE/DX = 0.0 ! ! A7 A(4,3,8) 133.236 -DE/DX = 0.0 ! ! A8 A(1,6,7) 108.9008 -DE/DX = 0.0 ! ! A9 A(1,6,8) 104.1096 -DE/DX = 0.0 ! ! A10 A(1,6,12) 113.1854 -DE/DX = 0.0 ! ! A11 A(7,6,8) 111.2774 -DE/DX = 0.0 ! ! A12 A(7,6,12) 109.7012 -DE/DX = 0.0 ! ! A13 A(8,6,12) 109.579 -DE/DX = 0.0 ! ! A14 A(3,8,6) 104.1094 -DE/DX = 0.0 ! ! A15 A(3,8,9) 108.8789 -DE/DX = 0.0 ! ! A16 A(3,8,10) 113.1975 -DE/DX = 0.0 ! ! A17 A(6,8,9) 111.2634 -DE/DX = 0.0 ! ! A18 A(6,8,10) 109.5745 -DE/DX = 0.0 ! ! A19 A(9,8,10) 109.7276 -DE/DX = 0.0 ! ! A20 A(8,10,11) 110.3716 -DE/DX = 0.0 ! ! A21 A(8,10,14) 108.6598 -DE/DX = 0.0 ! ! A22 A(8,10,21) 106.6509 -DE/DX = 0.0 ! ! A23 A(11,10,14) 110.8724 -DE/DX = 0.0 ! ! A24 A(11,10,21) 112.6324 -DE/DX = 0.0 ! ! A25 A(14,10,21) 107.4697 -DE/DX = 0.0 ! ! A26 A(6,12,13) 110.3589 -DE/DX = 0.0 ! ! A27 A(6,12,17) 108.6608 -DE/DX = 0.0 ! ! A28 A(6,12,20) 106.6411 -DE/DX = 0.0 ! ! A29 A(13,12,17) 110.889 -DE/DX = 0.0 ! ! A30 A(13,12,20) 112.6325 -DE/DX = 0.0 ! ! A31 A(17,12,20) 107.474 -DE/DX = 0.0 ! ! A32 A(10,14,15) 109.28 -DE/DX = 0.0 ! ! A33 A(10,14,16) 109.0611 -DE/DX = 0.0 ! ! A34 A(10,14,17) 110.0698 -DE/DX = 0.0 ! ! A35 A(15,14,16) 107.6054 -DE/DX = 0.0 ! ! A36 A(15,14,17) 110.4284 -DE/DX = 0.0 ! ! A37 A(16,14,17) 110.3451 -DE/DX = 0.0 ! ! A38 A(12,17,14) 110.0714 -DE/DX = 0.0 ! ! A39 A(12,17,18) 109.2984 -DE/DX = 0.0 ! ! A40 A(12,17,19) 109.0657 -DE/DX = 0.0 ! ! A41 A(14,17,18) 110.4195 -DE/DX = 0.0 ! ! A42 A(14,17,19) 110.3455 -DE/DX = 0.0 ! ! A43 A(18,17,19) 107.5892 -DE/DX = 0.0 ! ! A44 A(12,20,21) 114.2269 -DE/DX = 0.0 ! ! A45 A(12,20,23) 119.6644 -DE/DX = 0.0 ! ! A46 A(21,20,23) 126.1045 -DE/DX = 0.0 ! ! A47 A(10,21,20) 114.2325 -DE/DX = 0.0 ! ! A48 A(10,21,22) 119.6726 -DE/DX = 0.0 ! ! A49 A(20,21,22) 126.0909 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.6242 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -1.2876 -DE/DX = 0.0 ! ! D3 D(2,1,6,7) -118.0147 -DE/DX = 0.0 ! ! D4 D(2,1,6,8) 0.7727 -DE/DX = 0.0 ! ! D5 D(2,1,6,12) 119.6901 -DE/DX = 0.0 ! ! D6 D(5,1,6,7) 60.8577 -DE/DX = 0.0 ! ! D7 D(5,1,6,8) 179.6451 -DE/DX = 0.0 ! ! D8 D(5,1,6,12) -61.4375 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -179.6478 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) 1.2791 -DE/DX = 0.0 ! ! D11 D(2,3,8,6) -0.752 -DE/DX = 0.0 ! ! D12 D(2,3,8,9) 118.0087 -DE/DX = 0.0 ! ! D13 D(2,3,8,10) -119.67 -DE/DX = 0.0 ! ! D14 D(4,3,8,6) -179.6055 -DE/DX = 0.0 ! ! D15 D(4,3,8,9) -60.8448 -DE/DX = 0.0 ! ! D16 D(4,3,8,10) 61.4765 -DE/DX = 0.0 ! ! D17 D(1,6,8,3) -0.0119 -DE/DX = 0.0 ! ! D18 D(1,6,8,9) -117.1297 -DE/DX = 0.0 ! ! D19 D(1,6,8,10) 121.3502 -DE/DX = 0.0 ! ! D20 D(7,6,8,3) 117.1385 -DE/DX = 0.0 ! ! D21 D(7,6,8,9) 0.0207 -DE/DX = 0.0 ! ! D22 D(7,6,8,10) -121.4994 -DE/DX = 0.0 ! ! D23 D(12,6,8,3) -121.3623 -DE/DX = 0.0 ! ! D24 D(12,6,8,9) 121.52 -DE/DX = 0.0 ! ! D25 D(12,6,8,10) -0.0001 -DE/DX = 0.0 ! ! D26 D(1,6,12,13) 65.7756 -DE/DX = 0.0 ! ! D27 D(1,6,12,17) -56.0099 -DE/DX = 0.0 ! ! D28 D(1,6,12,20) -171.5874 -DE/DX = 0.0 ! ! D29 D(7,6,12,13) -56.0723 -DE/DX = 0.0 ! ! D30 D(7,6,12,17) -177.8578 -DE/DX = 0.0 ! ! D31 D(7,6,12,20) 66.5648 -DE/DX = 0.0 ! ! D32 D(8,6,12,13) -178.5152 -DE/DX = 0.0 ! ! D33 D(8,6,12,17) 59.6993 -DE/DX = 0.0 ! ! D34 D(8,6,12,20) -55.8781 -DE/DX = 0.0 ! ! D35 D(3,8,10,11) -65.7578 -DE/DX = 0.0 ! ! D36 D(3,8,10,14) 56.0144 -DE/DX = 0.0 ! ! D37 D(3,8,10,21) 171.5915 -DE/DX = 0.0 ! ! D38 D(6,8,10,11) 178.5288 -DE/DX = 0.0 ! ! D39 D(6,8,10,14) -59.6989 -DE/DX = 0.0 ! ! D40 D(6,8,10,21) 55.8782 -DE/DX = 0.0 ! ! D41 D(9,8,10,11) 56.0893 -DE/DX = 0.0 ! ! D42 D(9,8,10,14) 177.8615 -DE/DX = 0.0 ! ! D43 D(9,8,10,21) -66.5614 -DE/DX = 0.0 ! ! D44 D(8,10,14,15) -61.4199 -DE/DX = 0.0 ! ! D45 D(8,10,14,16) -178.7994 -DE/DX = 0.0 ! ! D46 D(8,10,14,17) 60.0118 -DE/DX = 0.0 ! ! D47 D(11,10,14,15) 60.0463 -DE/DX = 0.0 ! ! D48 D(11,10,14,16) -57.3333 -DE/DX = 0.0 ! ! D49 D(11,10,14,17) -178.5221 -DE/DX = 0.0 ! ! D50 D(21,10,14,15) -176.4656 -DE/DX = 0.0 ! ! D51 D(21,10,14,16) 66.1548 -DE/DX = 0.0 ! ! D52 D(21,10,14,17) -55.034 -DE/DX = 0.0 ! ! D53 D(8,10,21,20) -58.791 -DE/DX = 0.0 ! ! D54 D(8,10,21,22) 121.8861 -DE/DX = 0.0 ! ! D55 D(11,10,21,20) -180.0127 -DE/DX = 0.0 ! ! D56 D(11,10,21,22) 0.6644 -DE/DX = 0.0 ! ! D57 D(14,10,21,20) 57.5828 -DE/DX = 0.0 ! ! D58 D(14,10,21,22) -121.7401 -DE/DX = 0.0 ! ! D59 D(6,12,17,14) -59.9995 -DE/DX = 0.0 ! ! D60 D(6,12,17,18) 61.434 -DE/DX = 0.0 ! ! D61 D(6,12,17,19) 178.8072 -DE/DX = 0.0 ! ! D62 D(13,12,17,14) 178.539 -DE/DX = 0.0 ! ! D63 D(13,12,17,18) -60.0275 -DE/DX = 0.0 ! ! D64 D(13,12,17,19) 57.3457 -DE/DX = 0.0 ! ! D65 D(20,12,17,14) 55.0375 -DE/DX = 0.0 ! ! D66 D(20,12,17,18) 176.471 -DE/DX = 0.0 ! ! D67 D(20,12,17,19) -66.1558 -DE/DX = 0.0 ! ! D68 D(6,12,20,21) 58.8037 -DE/DX = 0.0 ! ! D69 D(6,12,20,23) -121.901 -DE/DX = 0.0 ! ! D70 D(13,12,20,21) 180.0032 -DE/DX = 0.0 ! ! D71 D(13,12,20,23) -0.7015 -DE/DX = 0.0 ! ! D72 D(17,12,20,21) -57.5685 -DE/DX = 0.0 ! ! D73 D(17,12,20,23) 121.7268 -DE/DX = 0.0 ! ! D74 D(10,14,17,12) -0.005 -DE/DX = 0.0 ! ! D75 D(10,14,17,18) -120.7672 -DE/DX = 0.0 ! ! D76 D(10,14,17,19) 120.4196 -DE/DX = 0.0 ! ! D77 D(15,14,17,12) 120.7389 -DE/DX = 0.0 ! ! D78 D(15,14,17,18) -0.0233 -DE/DX = 0.0 ! ! D79 D(15,14,17,19) -118.8365 -DE/DX = 0.0 ! ! D80 D(16,14,17,12) -120.4226 -DE/DX = 0.0 ! ! D81 D(16,14,17,18) 118.8152 -DE/DX = 0.0 ! ! D82 D(16,14,17,19) 0.002 -DE/DX = 0.0 ! ! D83 D(12,20,21,10) -0.013 -DE/DX = 0.0 ! ! D84 D(12,20,21,22) 179.259 -DE/DX = 0.0 ! ! D85 D(23,20,21,10) -179.255 -DE/DX = 0.0 ! ! D86 D(23,20,21,22) 0.0169 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.046975 1.487579 0.040755 2 8 0 0.569389 1.199152 -1.241580 3 6 0 -0.817260 1.022530 -1.198033 4 8 0 -1.350418 0.757964 -2.262824 5 8 0 2.251779 1.656125 0.130994 6 6 0 -0.083904 1.545257 1.041205 7 1 0 -0.131675 2.577246 1.476097 8 6 0 -1.347372 1.229870 0.201664 9 1 0 -2.058263 2.096644 0.195605 10 6 0 -2.048350 -0.011618 0.773244 11 1 0 -2.977527 -0.235715 0.192985 12 6 0 0.054518 0.513270 2.170582 13 1 0 0.948207 0.744625 2.801575 14 6 0 -1.071738 -1.195068 0.720515 15 1 0 -0.792312 -1.397068 -0.345963 16 1 0 -1.583145 -2.108791 1.115307 17 6 0 0.171820 -0.884617 1.546967 18 1 0 1.089242 -0.927801 0.904402 19 1 0 0.294943 -1.639991 2.363454 20 6 0 -1.231100 0.553409 2.950808 21 6 0 -2.327033 0.279674 2.222490 22 1 0 -3.354624 0.244217 2.593728 23 1 0 -1.208249 0.780015 4.019931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.398450 0.000000 3 C 2.286097 1.398531 0.000000 4 O 3.403867 2.218839 1.219850 0.000000 5 O 1.219879 2.218833 3.403932 4.417339 0.000000 6 C 1.510998 2.399519 2.413554 3.624983 2.509221 7 H 2.153322 3.126724 3.168302 4.332973 2.887666 8 C 2.413545 2.399556 1.511013 2.509264 3.624993 9 H 3.168192 3.126587 2.153146 2.887384 4.332977 10 C 3.516414 3.518244 2.543812 3.208906 4.656712 11 H 4.380585 4.086250 2.860920 3.109000 5.561343 12 C 2.543700 3.518292 3.516662 4.657125 3.208425 13 H 2.860744 4.086221 4.380749 5.561654 3.108397 14 C 3.485342 3.503628 2.943353 3.576634 4.418439 15 H 3.442922 3.065407 2.565365 2.937686 4.337737 16 H 4.583237 4.596826 3.967781 4.436689 5.463525 17 C 2.943108 3.503734 3.485758 4.419252 3.575833 18 H 2.565489 3.065847 3.443657 4.338786 2.937061 19 H 3.967640 4.596991 4.583688 5.464417 4.435928 20 C 3.811916 4.608131 4.195738 5.219008 4.614952 21 C 4.195585 4.608090 3.811985 4.615256 5.218668 22 H 5.238100 5.569504 4.628330 5.278909 6.284130 23 H 4.628231 5.569486 5.238209 6.284403 5.278560 6 7 8 9 10 6 C 0.000000 7 H 1.120899 0.000000 8 C 1.549402 2.217549 0.000000 9 H 2.217466 2.362706 1.121027 0.000000 10 C 2.520855 3.296948 1.536023 2.185986 0.000000 11 H 3.502055 4.202142 2.192127 2.506981 1.118163 12 C 1.536115 2.185629 2.521002 3.297188 2.578782 13 H 2.192069 2.506299 3.502096 4.202129 3.696672 14 C 2.930536 3.960427 2.495096 3.476224 1.535288 15 H 3.329167 4.421710 2.740217 3.755257 2.179388 16 H 3.950352 4.918931 3.469436 4.330967 2.175215 17 C 2.495091 3.475864 2.930672 3.960728 2.507973 18 H 2.740621 3.755374 3.329635 4.422267 3.271250 19 H 3.469535 4.330646 3.950523 4.919307 3.266709 20 C 2.438525 2.734854 2.833534 3.264493 2.393520 21 C 2.833507 3.264283 2.438514 2.735303 1.504270 22 H 3.847160 4.132738 3.274529 3.295911 2.255208 23 H 3.274531 3.295473 3.847192 4.132978 3.445784 11 12 13 14 15 11 H 0.000000 12 C 3.696642 0.000000 13 H 4.814270 1.118194 0.000000 14 C 2.197880 2.507901 3.489040 0.000000 15 H 2.532661 3.271011 4.186078 1.120829 0.000000 16 H 2.510656 3.266611 4.170519 1.119056 1.807561 17 C 3.488943 1.535169 2.198011 1.525070 2.185255 18 H 4.186132 2.179577 2.533016 2.185195 2.307351 19 H 4.170370 2.175209 2.510995 2.182893 2.929518 20 C 3.358319 1.504386 2.192764 2.838446 3.855593 21 C 2.192637 2.393543 3.358381 2.450828 3.429837 22 H 2.477116 3.445822 4.336815 3.285124 4.230963 23 H 4.336769 2.255177 2.477085 3.847822 4.896297 16 17 18 19 20 16 H 0.000000 17 C 2.182849 0.000000 18 H 2.929311 1.120900 0.000000 19 H 2.303228 1.119107 1.807472 0.000000 20 C 3.252739 2.450892 3.430124 2.735835 0.000000 21 C 2.735688 2.838340 3.855683 3.252652 1.344042 22 H 3.295530 3.847828 4.896467 4.113710 2.175422 23 H 4.113708 3.284987 4.231031 3.295441 1.093113 21 22 23 21 C 0.000000 22 H 1.093168 0.000000 23 H 2.175503 2.632121 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411001 -1.143176 -0.196905 2 8 0 -2.146242 -0.000367 0.133354 3 6 0 -1.411501 1.142920 -0.196707 4 8 0 -1.950571 2.208361 0.052841 5 8 0 -1.949334 -2.208978 0.052832 6 6 0 -0.087635 -0.774495 -0.826102 7 1 0 -0.056224 -1.181034 -1.870207 8 6 0 -0.087876 0.774907 -0.825786 9 1 0 -0.056962 1.181672 -1.869955 10 6 0 1.122787 1.289550 -0.032813 11 1 0 1.150467 2.407287 -0.046514 12 6 0 1.123228 -1.289232 -0.033317 13 1 0 1.151115 -2.406983 -0.047868 14 6 0 1.027738 0.762326 1.405974 15 1 0 0.091459 1.153212 1.882260 16 1 0 1.895446 1.151445 1.995852 17 6 0 1.028078 -0.762743 1.405607 18 1 0 0.092054 -1.154138 1.882142 19 1 0 1.895976 -1.151783 1.995353 20 6 0 2.343087 -0.671486 -0.660621 21 6 0 2.342854 0.672556 -0.660175 22 1 0 3.133447 1.316775 -1.053826 23 1 0 3.133844 -1.315346 -1.054378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2962287 0.9031185 0.6743726 ********************************************************************** 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 -- -1.59339 -1.48293 -1.45387 -1.37368 -1.21542 Alpha occ. eigenvalues -- -1.21096 -1.17977 -0.97500 -0.90161 -0.87235 Alpha occ. eigenvalues -- -0.84116 -0.79482 -0.69155 -0.68123 -0.66652 Alpha occ. eigenvalues -- -0.66010 -0.63041 -0.59975 -0.58576 -0.56733 Alpha occ. eigenvalues -- -0.55266 -0.54985 -0.53140 -0.51678 -0.51224 Alpha occ. eigenvalues -- -0.50697 -0.48908 -0.46004 -0.44733 -0.44301 Alpha occ. eigenvalues -- -0.43112 -0.42944 -0.41799 -0.38788 Alpha virt. eigenvalues -- 0.00602 0.01998 0.03491 0.05509 0.07887 Alpha virt. eigenvalues -- 0.08986 0.09105 0.10259 0.11275 0.12026 Alpha virt. eigenvalues -- 0.12501 0.12502 0.12752 0.13203 0.13349 Alpha virt. eigenvalues -- 0.13555 0.14480 0.14960 0.15745 0.16064 Alpha virt. eigenvalues -- 0.16071 0.16577 0.16664 0.17933 0.18793 Alpha virt. eigenvalues -- 0.19314 0.21988 0.22411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.694793 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.249386 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.694797 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.254912 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.254966 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136879 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 0.857642 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.136810 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.857646 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.066999 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877496 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.066998 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 0.877485 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.164455 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.902801 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.901326 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.164473 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.902782 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 0.901336 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.163573 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.163554 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.854452 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.854442 Mulliken charges: 1 1 C 0.305207 2 O -0.249386 3 C 0.305203 4 O -0.254912 5 O -0.254966 6 C -0.136879 7 H 0.142358 8 C -0.136810 9 H 0.142354 10 C -0.066999 11 H 0.122504 12 C -0.066998 13 H 0.122515 14 C -0.164455 15 H 0.097199 16 H 0.098674 17 C -0.164473 18 H 0.097218 19 H 0.098664 20 C -0.163573 21 C -0.163554 22 H 0.145548 23 H 0.145558 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.305207 2 O -0.249386 3 C 0.305203 4 O -0.254912 5 O -0.254966 6 C 0.005479 8 C 0.005545 10 C 0.055505 12 C 0.055517 14 C 0.031418 17 C 0.031410 20 C -0.018014 21 C -0.018006 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9906 Y= 0.0017 Z= -1.6543 Tot= 5.2576 N-N= 4.753715031358D+02 E-N=-8.523536535155D+02 KE=-4.740235612322D+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,1.046974649,1.487578747,0.0407554734|O,0.5693891537,1. 1991523799,-1.2415804139|C,-0.8172600133,1.0225298513,-1.1980326598|O, -1.3504178849,0.7579637012,-2.2628242087|O,2.251778901,1.6561251372,0. 1309941337|C,-0.0839043152,1.5452572368,1.0412052538|H,-0.1316746033,2 .5772464058,1.4760970326|C,-1.3473715199,1.2298699682,0.2016641201|H,- 2.0582626073,2.0966442474,0.1956054822|C,-2.048350346,-0.0116175321,0. 773244467|H,-2.9775267375,-0.2357146894,0.1929854961|C,0.054518091,0.5 132702054,2.1705824056|H,0.9482073556,0.7446254262,2.8015747149|C,-1.0 717377731,-1.1950683858,0.7205152089|H,-0.7923120883,-1.3970679256,-0. 3459631439|H,-1.5831447868,-2.1087908518,1.1153069178|C,0.1718197209,- 0.8846172336,1.5469668844|H,1.0892415733,-0.9278014682,0.904401691|H,0 .2949433771,-1.6399905186,2.3634540013|C,-1.2310998681,0.5534087627,2. 950808304|C,-2.3270333219,0.2796735011,2.2224903455|H,-3.354623988,0.2 442174379,2.5937280914|H,-1.2082486482,0.7800150366,4.0199313727||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-0.1599091|RMSD=9.514e-009|RMSF=6.53 5e-005|Dipole=-1.1334808,-0.0631702,1.7291544|PG=C01 [X(C10H10O3)]||@ I DON'T EXACTLY UNDERSTAND WHAT YOU ARE SAYING, BUT YOU ARE ABSOLUTELY RIGHT. M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 26 13:21:11 2016.