Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2836. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Oct-2013 ****************************************** %chk=H:\Y3C Physical\DAlder\4_endo_631gd.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=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=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.99415 -0.67195 1.45752 C 1.07392 -1.28965 0.09005 C 1.07383 1.28973 0.09009 C 0.99403 0.67198 1.45757 H 0.9479 -1.31536 2.34068 H 0.9479 1.31533 2.34077 H 1.06472 2.40716 0.12882 H 1.06484 -2.40706 0.12877 C 2.35398 0.76328 -0.57783 H 2.41653 1.15378 -1.62488 H 3.24176 1.15128 -0.01739 C 2.35402 -0.76315 -0.57781 H 2.41668 -1.15371 -1.62484 H 3.24177 -1.15108 -0.01731 C -0.10296 -0.7743 -0.75138 H -0.02684 -1.18182 -1.79322 C -0.103 0.77438 -0.75131 H -0.02695 1.182 -1.79314 C -1.45374 -1.14263 -0.18271 O -2.00169 -2.20948 0.03988 C -1.45383 1.14257 -0.18268 O -2.00201 2.20929 0.03988 O -2.20514 -0.00008 0.10807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5026 estimate D2E/DX2 ! ! R2 R(1,4) 1.3439 estimate D2E/DX2 ! ! R3 R(1,5) 1.0937 estimate D2E/DX2 ! ! R4 R(2,8) 1.1181 estimate D2E/DX2 ! ! R5 R(2,12) 1.5369 estimate D2E/DX2 ! ! R6 R(2,15) 1.5358 estimate D2E/DX2 ! ! R7 R(3,4) 1.5027 estimate D2E/DX2 ! ! R8 R(3,7) 1.1181 estimate D2E/DX2 ! ! R9 R(3,9) 1.5369 estimate D2E/DX2 ! ! R10 R(3,17) 1.5357 estimate D2E/DX2 ! ! R11 R(4,6) 1.0936 estimate D2E/DX2 ! ! R12 R(9,10) 1.1193 estimate D2E/DX2 ! ! R13 R(9,11) 1.1193 estimate D2E/DX2 ! ! R14 R(9,12) 1.5264 estimate D2E/DX2 ! ! R15 R(12,13) 1.1193 estimate D2E/DX2 ! ! R16 R(12,14) 1.1193 estimate D2E/DX2 ! ! R17 R(15,16) 1.1213 estimate D2E/DX2 ! ! R18 R(15,17) 1.5487 estimate D2E/DX2 ! ! R19 R(15,19) 1.5112 estimate D2E/DX2 ! ! R20 R(17,18) 1.1213 estimate D2E/DX2 ! ! R21 R(17,21) 1.5112 estimate D2E/DX2 ! ! R22 R(19,20) 1.2198 estimate D2E/DX2 ! ! R23 R(19,23) 1.3981 estimate D2E/DX2 ! ! R24 R(21,22) 1.2198 estimate D2E/DX2 ! ! R25 R(21,23) 1.3981 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.2749 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.6889 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.0353 estimate D2E/DX2 ! ! A4 A(1,2,8) 112.2639 estimate D2E/DX2 ! ! A5 A(1,2,12) 107.3894 estimate D2E/DX2 ! ! A6 A(1,2,15) 108.662 estimate D2E/DX2 ! ! A7 A(8,2,12) 111.357 estimate D2E/DX2 ! ! A8 A(8,2,15) 110.3711 estimate D2E/DX2 ! ! A9 A(12,2,15) 106.5728 estimate D2E/DX2 ! ! A10 A(4,3,7) 112.2656 estimate D2E/DX2 ! ! A11 A(4,3,9) 107.392 estimate D2E/DX2 ! ! A12 A(4,3,17) 108.6594 estimate D2E/DX2 ! ! A13 A(7,3,9) 111.3563 estimate D2E/DX2 ! ! A14 A(7,3,17) 110.3703 estimate D2E/DX2 ! ! A15 A(9,3,17) 106.5727 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.2723 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.0359 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.6909 estimate D2E/DX2 ! ! A19 A(3,9,10) 109.4873 estimate D2E/DX2 ! ! A20 A(3,9,11) 108.9248 estimate D2E/DX2 ! ! A21 A(3,9,12) 110.0331 estimate D2E/DX2 ! ! A22 A(10,9,11) 107.6462 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.42 estimate D2E/DX2 ! ! A24 A(11,9,12) 110.2807 estimate D2E/DX2 ! ! A25 A(2,12,9) 110.033 estimate D2E/DX2 ! ! A26 A(2,12,13) 109.4881 estimate D2E/DX2 ! ! A27 A(2,12,14) 108.9226 estimate D2E/DX2 ! ! A28 A(9,12,13) 110.4226 estimate D2E/DX2 ! ! A29 A(9,12,14) 110.2808 estimate D2E/DX2 ! ! A30 A(13,12,14) 107.645 estimate D2E/DX2 ! ! A31 A(2,15,16) 109.5778 estimate D2E/DX2 ! ! A32 A(2,15,17) 109.6064 estimate D2E/DX2 ! ! A33 A(2,15,19) 113.3909 estimate D2E/DX2 ! ! A34 A(16,15,17) 111.3142 estimate D2E/DX2 ! ! A35 A(16,15,19) 108.7683 estimate D2E/DX2 ! ! A36 A(17,15,19) 104.1048 estimate D2E/DX2 ! ! A37 A(3,17,15) 109.6077 estimate D2E/DX2 ! ! A38 A(3,17,18) 109.5777 estimate D2E/DX2 ! ! A39 A(3,17,21) 113.3954 estimate D2E/DX2 ! ! A40 A(15,17,18) 111.3136 estimate D2E/DX2 ! ! A41 A(15,17,21) 104.1043 estimate D2E/DX2 ! ! A42 A(18,17,21) 108.7637 estimate D2E/DX2 ! ! A43 A(15,19,20) 133.1075 estimate D2E/DX2 ! ! A44 A(15,19,23) 111.0686 estimate D2E/DX2 ! ! A45 A(20,19,23) 115.8088 estimate D2E/DX2 ! ! A46 A(17,21,22) 133.113 estimate D2E/DX2 ! ! A47 A(17,21,23) 111.0685 estimate D2E/DX2 ! ! A48 A(22,21,23) 115.8033 estimate D2E/DX2 ! ! A49 A(19,23,21) 109.6246 estimate D2E/DX2 ! ! D1 D(4,1,2,8) -179.6174 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 57.6598 estimate D2E/DX2 ! ! D3 D(4,1,2,15) -57.2541 estimate D2E/DX2 ! ! D4 D(5,1,2,8) 0.694 estimate D2E/DX2 ! ! D5 D(5,1,2,12) -122.0288 estimate D2E/DX2 ! ! D6 D(5,1,2,15) 123.0573 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0062 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -179.6505 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 179.6593 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0149 estimate D2E/DX2 ! ! D11 D(1,2,12,9) -55.0616 estimate D2E/DX2 ! ! D12 D(1,2,12,13) -176.5966 estimate D2E/DX2 ! ! D13 D(1,2,12,14) 65.9372 estimate D2E/DX2 ! ! D14 D(8,2,12,9) -178.3433 estimate D2E/DX2 ! ! D15 D(8,2,12,13) 60.1217 estimate D2E/DX2 ! ! D16 D(8,2,12,14) -57.3445 estimate D2E/DX2 ! ! D17 D(15,2,12,9) 61.2367 estimate D2E/DX2 ! ! D18 D(15,2,12,13) -60.2983 estimate D2E/DX2 ! ! D19 D(15,2,12,14) -177.7645 estimate D2E/DX2 ! ! D20 D(1,2,15,16) 176.9087 estimate D2E/DX2 ! ! D21 D(1,2,15,17) 54.4823 estimate D2E/DX2 ! ! D22 D(1,2,15,19) -61.3627 estimate D2E/DX2 ! ! D23 D(8,2,15,16) -59.5877 estimate D2E/DX2 ! ! D24 D(8,2,15,17) 177.9859 estimate D2E/DX2 ! ! D25 D(8,2,15,19) 62.141 estimate D2E/DX2 ! ! D26 D(12,2,15,16) 61.4644 estimate D2E/DX2 ! ! D27 D(12,2,15,17) -60.962 estimate D2E/DX2 ! ! D28 D(12,2,15,19) -176.807 estimate D2E/DX2 ! ! D29 D(7,3,4,1) 179.6265 estimate D2E/DX2 ! ! D30 D(7,3,4,6) -0.7045 estimate D2E/DX2 ! ! D31 D(9,3,4,1) -57.6487 estimate D2E/DX2 ! ! D32 D(9,3,4,6) 122.0203 estimate D2E/DX2 ! ! D33 D(17,3,4,1) 57.265 estimate D2E/DX2 ! ! D34 D(17,3,4,6) -123.066 estimate D2E/DX2 ! ! D35 D(4,3,9,10) 176.588 estimate D2E/DX2 ! ! D36 D(4,3,9,11) -65.9435 estimate D2E/DX2 ! ! D37 D(4,3,9,12) 55.0567 estimate D2E/DX2 ! ! D38 D(7,3,9,10) -60.1269 estimate D2E/DX2 ! ! D39 D(7,3,9,11) 57.3416 estimate D2E/DX2 ! ! D40 D(7,3,9,12) 178.3417 estimate D2E/DX2 ! ! D41 D(17,3,9,10) 60.2916 estimate D2E/DX2 ! ! D42 D(17,3,9,11) 177.7601 estimate D2E/DX2 ! ! D43 D(17,3,9,12) -61.2397 estimate D2E/DX2 ! ! D44 D(4,3,17,15) -54.4879 estimate D2E/DX2 ! ! D45 D(4,3,17,18) -176.9143 estimate D2E/DX2 ! ! D46 D(4,3,17,21) 61.3601 estimate D2E/DX2 ! ! D47 D(7,3,17,15) -177.9913 estimate D2E/DX2 ! ! D48 D(7,3,17,18) 59.5823 estimate D2E/DX2 ! ! D49 D(7,3,17,21) -62.1434 estimate D2E/DX2 ! ! D50 D(9,3,17,15) 60.958 estimate D2E/DX2 ! ! D51 D(9,3,17,18) -61.4684 estimate D2E/DX2 ! ! D52 D(9,3,17,21) 176.806 estimate D2E/DX2 ! ! D53 D(3,9,12,2) 0.002 estimate D2E/DX2 ! ! D54 D(3,9,12,13) 120.978 estimate D2E/DX2 ! ! D55 D(3,9,12,14) -120.1786 estimate D2E/DX2 ! ! D56 D(10,9,12,2) -120.9713 estimate D2E/DX2 ! ! D57 D(10,9,12,13) 0.0046 estimate D2E/DX2 ! ! D58 D(10,9,12,14) 118.8481 estimate D2E/DX2 ! ! D59 D(11,9,12,2) 120.1854 estimate D2E/DX2 ! ! D60 D(11,9,12,13) -118.8387 estimate D2E/DX2 ! ! D61 D(11,9,12,14) 0.0048 estimate D2E/DX2 ! ! D62 D(2,15,17,3) 0.0022 estimate D2E/DX2 ! ! D63 D(2,15,17,18) 121.3892 estimate D2E/DX2 ! ! D64 D(2,15,17,21) -121.6073 estimate D2E/DX2 ! ! D65 D(16,15,17,3) -121.3844 estimate D2E/DX2 ! ! D66 D(16,15,17,18) 0.0026 estimate D2E/DX2 ! ! D67 D(16,15,17,21) 117.0061 estimate D2E/DX2 ! ! D68 D(19,15,17,3) 121.606 estimate D2E/DX2 ! ! D69 D(19,15,17,18) -117.007 estimate D2E/DX2 ! ! D70 D(19,15,17,21) -0.0035 estimate D2E/DX2 ! ! D71 D(2,15,19,20) -61.4228 estimate D2E/DX2 ! ! D72 D(2,15,19,23) 120.0918 estimate D2E/DX2 ! ! D73 D(16,15,19,20) 60.757 estimate D2E/DX2 ! ! D74 D(16,15,19,23) -117.7283 estimate D2E/DX2 ! ! D75 D(17,15,19,20) 179.5218 estimate D2E/DX2 ! ! D76 D(17,15,19,23) 1.0364 estimate D2E/DX2 ! ! D77 D(3,17,21,22) 61.4285 estimate D2E/DX2 ! ! D78 D(3,17,21,23) -120.0893 estimate D2E/DX2 ! ! D79 D(15,17,21,22) -179.5124 estimate D2E/DX2 ! ! D80 D(15,17,21,23) -1.0303 estimate D2E/DX2 ! ! D81 D(18,17,21,22) -60.7509 estimate D2E/DX2 ! ! D82 D(18,17,21,23) 117.7313 estimate D2E/DX2 ! ! D83 D(15,19,23,21) -1.7405 estimate D2E/DX2 ! ! D84 D(20,19,23,21) 179.4877 estimate D2E/DX2 ! ! D85 D(17,21,23,19) 1.7381 estimate D2E/DX2 ! ! D86 D(22,21,23,19) -179.4927 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.994152 -0.671948 1.457523 2 6 0 1.073916 -1.289648 0.090052 3 6 0 1.073832 1.289734 0.090094 4 6 0 0.994030 0.671978 1.457569 5 1 0 0.947903 -1.315362 2.340677 6 1 0 0.947895 1.315328 2.340766 7 1 0 1.064715 2.407161 0.128815 8 1 0 1.064836 -2.407063 0.128772 9 6 0 2.353978 0.763283 -0.577825 10 1 0 2.416531 1.153782 -1.624878 11 1 0 3.241761 1.151277 -0.017394 12 6 0 2.354023 -0.763149 -0.577813 13 1 0 2.416682 -1.153709 -1.624840 14 1 0 3.241766 -1.151077 -0.017312 15 6 0 -0.102957 -0.774299 -0.751381 16 1 0 -0.026837 -1.181818 -1.793220 17 6 0 -0.102999 0.774383 -0.751308 18 1 0 -0.026946 1.182002 -1.793140 19 6 0 -1.453739 -1.142632 -0.182708 20 8 0 -2.001692 -2.209476 0.039880 21 6 0 -1.453834 1.142574 -0.182684 22 8 0 -2.002011 2.209286 0.039878 23 8 0 -2.205137 -0.000081 0.108072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502629 0.000000 3 C 2.392573 2.579382 0.000000 4 C 1.343926 2.392585 1.502657 0.000000 5 H 1.093655 2.254297 3.444925 2.175208 0.000000 6 H 2.175207 3.444923 2.254338 1.093647 2.630690 7 H 3.354304 3.697024 1.118135 2.186651 4.331646 8 H 2.186595 1.118123 3.697010 3.354282 2.469415 9 C 2.837544 2.509810 1.536893 2.449617 3.849086 10 H 3.854562 3.273217 2.182304 3.428866 4.896853 11 H 3.248273 3.266376 2.175003 2.730849 4.111763 12 C 2.449522 1.536854 2.509844 2.837596 3.286289 13 H 3.428797 2.182282 3.273325 3.854649 4.231875 14 H 2.730654 2.174926 3.266348 3.248249 3.293768 15 C 2.468477 1.535781 2.520545 2.859118 3.310269 16 H 3.445245 2.184032 3.296500 3.878964 4.249360 17 C 2.859117 2.520563 1.535733 2.468420 3.877087 18 H 3.878992 3.296568 2.184007 3.445232 4.927028 19 C 2.983969 2.546576 3.518443 3.460476 3.487864 20 O 3.653599 3.210602 4.658953 4.391693 3.846195 21 C 3.460550 3.518467 2.546598 2.983945 4.263466 22 O 4.391836 4.659011 3.210749 3.653687 5.139923 23 O 3.536647 3.523563 3.523575 3.536591 4.081195 6 7 8 9 10 6 H 0.000000 7 H 2.469509 0.000000 8 H 4.331603 4.814224 0.000000 9 C 3.286335 2.205419 3.494604 0.000000 10 H 4.231941 2.544367 4.193088 1.119251 0.000000 11 H 3.293881 2.517568 4.173985 1.119277 1.806935 12 C 3.849073 3.494639 2.205384 1.526432 2.185149 13 H 4.896888 4.193199 2.544315 2.185184 2.307491 14 H 4.111633 4.173962 2.517512 2.183373 2.928764 15 C 3.877139 3.501413 2.191878 2.903586 3.290640 16 H 4.927036 4.215030 2.527257 3.305886 3.384289 17 C 3.310275 2.191834 3.501425 2.463119 2.693529 18 H 4.249385 2.527182 4.215106 2.705756 2.449426 19 C 4.263489 4.363564 2.835318 4.276370 4.725713 20 O 5.139882 5.542932 3.074172 5.309493 5.796863 21 C 3.487972 2.835366 4.363557 3.847003 4.130348 22 O 3.846452 3.074390 5.542935 4.631104 4.838286 23 O 4.081278 4.060440 4.060384 4.673190 5.068958 11 12 13 14 15 11 H 0.000000 12 C 2.183386 0.000000 13 H 2.928754 1.119254 0.000000 14 H 2.302354 1.119257 1.806908 0.000000 15 C 3.928577 2.463128 2.693597 3.444995 0.000000 16 H 4.390971 2.705733 2.449475 3.720021 1.121291 17 C 3.445011 2.903629 3.290804 3.928562 1.548682 18 H 3.720035 3.306001 3.384551 4.391048 2.217691 19 C 5.228486 3.846969 4.130378 4.698425 1.511182 20 O 6.228302 4.630946 4.838178 5.349517 2.508191 21 C 4.698511 4.276410 4.725846 5.228465 2.413024 22 O 5.349748 5.309609 5.797057 6.228363 3.624124 23 O 5.568668 4.673184 5.069029 5.568596 2.399424 16 17 18 19 20 16 H 0.000000 17 C 2.217680 0.000000 18 H 2.363820 1.121317 0.000000 19 C 2.152053 2.413038 3.167515 0.000000 20 O 2.883815 3.624145 4.331479 1.219817 0.000000 21 C 3.167482 1.511176 2.152007 2.285206 3.403810 22 O 4.331414 2.508220 2.883773 3.403748 4.418762 23 O 3.123524 2.399440 3.123531 1.398061 2.219790 21 22 23 21 C 0.000000 22 O 1.219798 0.000000 23 O 1.398090 2.219733 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 -0.994152 0.671948 1.457523 2 6 0 -1.073916 1.289648 0.090052 3 6 0 -1.073832 -1.289734 0.090094 4 6 0 -0.994030 -0.671978 1.457569 5 1 0 -0.947903 1.315362 2.340677 6 1 0 -0.947895 -1.315328 2.340766 7 1 0 -1.064715 -2.407161 0.128815 8 1 0 -1.064836 2.407063 0.128772 9 6 0 -2.353978 -0.763283 -0.577825 10 1 0 -2.416531 -1.153782 -1.624878 11 1 0 -3.241761 -1.151277 -0.017394 12 6 0 -2.354023 0.763149 -0.577813 13 1 0 -2.416682 1.153709 -1.624840 14 1 0 -3.241766 1.151077 -0.017312 15 6 0 0.102957 0.774299 -0.751381 16 1 0 0.026837 1.181818 -1.793220 17 6 0 0.102999 -0.774383 -0.751308 18 1 0 0.026946 -1.182002 -1.793140 19 6 0 1.453739 1.142632 -0.182708 20 8 0 2.001692 2.209476 0.039880 21 6 0 1.453834 -1.142574 -0.182684 22 8 0 2.002011 -2.209286 0.039878 23 8 0 2.205137 0.000081 0.108072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3073655 0.8808436 0.6588338 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1750408920 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.71D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.747408230 A.U. after 15 cycles NFock= 15 Conv=0.70D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21450 -19.15440 -19.15439 -10.33439 -10.33437 Alpha occ. eigenvalues -- -10.23848 -10.23829 -10.22345 -10.22342 -10.20981 Alpha occ. eigenvalues -- -10.20959 -10.20514 -10.20433 -1.13095 -1.05602 Alpha occ. eigenvalues -- -1.01384 -0.90772 -0.80301 -0.79158 -0.76553 Alpha occ. eigenvalues -- -0.68838 -0.63819 -0.62861 -0.61148 -0.57668 Alpha occ. eigenvalues -- -0.54588 -0.51504 -0.50540 -0.47851 -0.46462 Alpha occ. eigenvalues -- -0.46221 -0.44202 -0.43486 -0.43279 -0.42058 Alpha occ. eigenvalues -- -0.41131 -0.40776 -0.40121 -0.37893 -0.36950 Alpha occ. eigenvalues -- -0.34414 -0.33740 -0.31950 -0.31717 -0.30129 Alpha occ. eigenvalues -- -0.27018 -0.26963 Alpha virt. eigenvalues -- -0.03038 -0.01572 -0.00648 0.05333 0.08365 Alpha virt. eigenvalues -- 0.09980 0.11197 0.11760 0.13306 0.14391 Alpha virt. eigenvalues -- 0.15016 0.16365 0.16847 0.17043 0.18182 Alpha virt. eigenvalues -- 0.19317 0.20408 0.20463 0.22501 0.25415 Alpha virt. eigenvalues -- 0.25752 0.27341 0.31903 0.32513 0.32693 Alpha virt. eigenvalues -- 0.37444 0.39819 0.41374 0.43896 0.46741 Alpha virt. eigenvalues -- 0.49082 0.51794 0.54169 0.54941 0.55459 Alpha virt. eigenvalues -- 0.57435 0.58436 0.59839 0.60733 0.61732 Alpha virt. eigenvalues -- 0.61955 0.64822 0.65182 0.65544 0.67409 Alpha virt. eigenvalues -- 0.68089 0.71197 0.72418 0.72751 0.76849 Alpha virt. eigenvalues -- 0.78626 0.79453 0.79689 0.81288 0.82056 Alpha virt. eigenvalues -- 0.82291 0.82622 0.83252 0.84319 0.85466 Alpha virt. eigenvalues -- 0.85882 0.86749 0.90006 0.91294 0.92063 Alpha virt. eigenvalues -- 0.92201 0.95645 0.96849 0.97427 0.98222 Alpha virt. eigenvalues -- 1.00192 1.04407 1.05242 1.08737 1.09302 Alpha virt. eigenvalues -- 1.15334 1.17666 1.19289 1.24010 1.24643 Alpha virt. eigenvalues -- 1.27410 1.31055 1.32811 1.39935 1.40313 Alpha virt. eigenvalues -- 1.41573 1.49743 1.53356 1.54399 1.59794 Alpha virt. eigenvalues -- 1.63455 1.64821 1.67461 1.69389 1.69491 Alpha virt. eigenvalues -- 1.71073 1.72617 1.73054 1.74483 1.74568 Alpha virt. eigenvalues -- 1.77393 1.79067 1.81846 1.82547 1.83363 Alpha virt. eigenvalues -- 1.83840 1.85080 1.88124 1.90598 1.91319 Alpha virt. eigenvalues -- 1.94511 1.94867 1.95768 1.97724 1.98503 Alpha virt. eigenvalues -- 2.00580 2.03788 2.04955 2.08843 2.10940 Alpha virt. eigenvalues -- 2.14280 2.15065 2.22875 2.24421 2.25257 Alpha virt. eigenvalues -- 2.27887 2.28766 2.34865 2.37711 2.39422 Alpha virt. eigenvalues -- 2.39530 2.42049 2.42075 2.44488 2.47378 Alpha virt. eigenvalues -- 2.51691 2.56359 2.59079 2.62143 2.63195 Alpha virt. eigenvalues -- 2.64713 2.69245 2.70011 2.71644 2.72890 Alpha virt. eigenvalues -- 2.76333 2.76784 2.81129 2.85619 2.86953 Alpha virt. eigenvalues -- 2.93988 2.98078 3.00950 3.12650 3.21014 Alpha virt. eigenvalues -- 4.00690 4.07401 4.13988 4.17980 4.24237 Alpha virt. eigenvalues -- 4.35678 4.42550 4.43403 4.54907 4.60906 Alpha virt. eigenvalues -- 4.61647 4.90710 4.97194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961163 0.385944 -0.050358 0.659931 0.369761 -0.042212 2 C 0.385944 4.933217 0.001750 -0.050360 -0.043844 0.005094 3 C -0.050358 0.001750 4.933217 0.385933 0.005094 -0.043843 4 C 0.659931 -0.050360 0.385933 4.961174 -0.042211 0.369763 5 H 0.369761 -0.043844 0.005094 -0.042211 0.563423 -0.005538 6 H -0.042212 0.005094 -0.043843 0.369763 -0.005538 0.563422 7 H 0.006114 -0.000178 0.372861 -0.034235 -0.000109 -0.005896 8 H -0.034235 0.372862 -0.000178 0.006114 -0.005897 -0.000109 9 C -0.031250 -0.040127 0.369560 -0.040675 -0.000114 0.003356 10 H 0.000938 0.001257 -0.035721 0.005343 0.000018 -0.000175 11 H 0.002015 0.001568 -0.031555 -0.003947 -0.000016 0.000532 12 C -0.040673 0.369548 -0.040117 -0.031256 0.003357 -0.000114 13 H 0.005344 -0.035720 0.001258 0.000938 -0.000175 0.000019 14 H -0.003950 -0.031559 0.001567 0.002016 0.000532 -0.000016 15 C -0.036817 0.342239 -0.038103 -0.031840 0.003378 -0.000140 16 H 0.004832 -0.025381 0.001754 0.000916 -0.000167 0.000018 17 C -0.031845 -0.038095 0.342229 -0.036810 -0.000141 0.003379 18 H 0.000916 0.001754 -0.025383 0.004833 0.000018 -0.000167 19 C -0.001552 -0.026427 0.000636 0.001807 0.000895 -0.000018 20 O -0.000928 0.001212 -0.000015 -0.000043 -0.000086 0.000000 21 C 0.001808 0.000635 -0.026424 -0.001557 -0.000018 0.000895 22 O -0.000043 -0.000015 0.001211 -0.000928 0.000000 -0.000086 23 O -0.000202 0.000246 0.000246 -0.000201 -0.000019 -0.000019 7 8 9 10 11 12 1 C 0.006114 -0.034235 -0.031250 0.000938 0.002015 -0.040673 2 C -0.000178 0.372862 -0.040127 0.001257 0.001568 0.369548 3 C 0.372861 -0.000178 0.369560 -0.035721 -0.031555 -0.040117 4 C -0.034235 0.006114 -0.040675 0.005343 -0.003947 -0.031256 5 H -0.000109 -0.005897 -0.000114 0.000018 -0.000016 0.003357 6 H -0.005896 -0.000109 0.003356 -0.000175 0.000532 -0.000114 7 H 0.580001 0.000003 -0.034504 -0.002144 -0.002637 0.005213 8 H 0.000003 0.579992 0.005213 -0.000151 -0.000134 -0.034505 9 C -0.034504 0.005213 5.091087 0.361305 0.370657 0.348407 10 H -0.002144 -0.000151 0.361305 0.602795 -0.031475 -0.034718 11 H -0.002637 -0.000134 0.370657 -0.031475 0.576737 -0.031911 12 C 0.005213 -0.034505 0.348407 -0.034718 -0.031911 5.091102 13 H -0.000151 -0.002144 -0.034716 -0.009392 0.004236 0.361305 14 H -0.000134 -0.002637 -0.031911 0.004237 -0.011192 0.370659 15 C 0.005616 -0.042357 -0.025611 0.001491 0.000308 -0.042792 16 H -0.000148 -0.002433 0.000316 -0.000522 0.000012 -0.005975 17 C -0.042361 0.005615 -0.042791 -0.006072 0.005089 -0.025610 18 H -0.002435 -0.000148 -0.005975 0.005470 0.000052 0.000316 19 C -0.000061 -0.002406 -0.000046 -0.000016 0.000010 0.004452 20 O 0.000001 0.003316 -0.000003 0.000000 0.000000 0.000033 21 C -0.002406 -0.000061 0.004452 0.000113 -0.000113 -0.000046 22 O 0.003314 0.000001 0.000033 0.000000 0.000000 -0.000003 23 O 0.000106 0.000106 -0.000098 0.000001 0.000001 -0.000098 13 14 15 16 17 18 1 C 0.005344 -0.003950 -0.036817 0.004832 -0.031845 0.000916 2 C -0.035720 -0.031559 0.342239 -0.025381 -0.038095 0.001754 3 C 0.001258 0.001567 -0.038103 0.001754 0.342229 -0.025383 4 C 0.000938 0.002016 -0.031840 0.000916 -0.036810 0.004833 5 H -0.000175 0.000532 0.003378 -0.000167 -0.000141 0.000018 6 H 0.000019 -0.000016 -0.000140 0.000018 0.003379 -0.000167 7 H -0.000151 -0.000134 0.005616 -0.000148 -0.042361 -0.002435 8 H -0.002144 -0.002637 -0.042357 -0.002433 0.005615 -0.000148 9 C -0.034716 -0.031911 -0.025611 0.000316 -0.042791 -0.005975 10 H -0.009392 0.004237 0.001491 -0.000522 -0.006072 0.005470 11 H 0.004236 -0.011192 0.000308 0.000012 0.005089 0.000052 12 C 0.361305 0.370659 -0.042792 -0.005975 -0.025610 0.000316 13 H 0.602795 -0.031477 -0.006074 0.005470 0.001491 -0.000522 14 H -0.031477 0.576742 0.005090 0.000052 0.000308 0.000012 15 C -0.006074 0.005090 5.438396 0.346927 0.248248 -0.028540 16 H 0.005470 0.000052 0.346927 0.549151 -0.028541 -0.005732 17 C 0.001491 0.000308 0.248248 -0.028541 5.438393 0.346922 18 H -0.000522 0.000012 -0.028540 -0.005732 0.346922 0.549169 19 C 0.000113 -0.000113 0.270022 -0.026639 -0.038331 0.003244 20 O 0.000000 0.000000 -0.066957 -0.000943 0.002601 -0.000033 21 C -0.000016 0.000010 -0.038332 0.003244 0.270015 -0.026646 22 O 0.000000 0.000000 0.002601 -0.000033 -0.066948 -0.000943 23 O 0.000001 0.000001 -0.086829 0.001451 -0.086827 0.001451 19 20 21 22 23 1 C -0.001552 -0.000928 0.001808 -0.000043 -0.000202 2 C -0.026427 0.001212 0.000635 -0.000015 0.000246 3 C 0.000636 -0.000015 -0.026424 0.001211 0.000246 4 C 0.001807 -0.000043 -0.001557 -0.000928 -0.000201 5 H 0.000895 -0.000086 -0.000018 0.000000 -0.000019 6 H -0.000018 0.000000 0.000895 -0.000086 -0.000019 7 H -0.000061 0.000001 -0.002406 0.003314 0.000106 8 H -0.002406 0.003316 -0.000061 0.000001 0.000106 9 C -0.000046 -0.000003 0.004452 0.000033 -0.000098 10 H -0.000016 0.000000 0.000113 0.000000 0.000001 11 H 0.000010 0.000000 -0.000113 0.000000 0.000001 12 C 0.004452 0.000033 -0.000046 -0.000003 -0.000098 13 H 0.000113 0.000000 -0.000016 0.000000 0.000001 14 H -0.000113 0.000000 0.000010 0.000000 0.000001 15 C 0.270022 -0.066957 -0.038332 0.002601 -0.086829 16 H -0.026639 -0.000943 0.003244 -0.000033 0.001451 17 C -0.038331 0.002601 0.270015 -0.066948 -0.086827 18 H 0.003244 -0.000033 -0.026646 -0.000943 0.001451 19 C 4.393232 0.600131 -0.018690 0.000394 0.220415 20 O 0.600131 7.989146 0.000393 -0.000044 -0.080041 21 C -0.018690 0.000393 4.393247 0.600160 0.220406 22 O 0.000394 -0.000044 0.600160 7.989102 -0.080059 23 O 0.220415 -0.080041 0.220406 -0.080059 8.313914 Mulliken charges: 1 1 C -0.124701 2 C -0.125621 3 C -0.125620 4 C -0.124707 5 H 0.151856 6 H 0.151853 7 H 0.154168 8 H 0.154175 9 C -0.266565 10 H 0.137419 11 H 0.151763 12 C -0.266572 13 H 0.137419 14 H 0.151765 15 C -0.219923 16 H 0.182371 17 C -0.219922 18 H 0.182367 19 C 0.618947 20 O -0.447739 21 C 0.618931 22 O -0.447712 23 O -0.423954 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027156 2 C 0.028554 3 C 0.028548 4 C 0.027146 9 C 0.022617 12 C 0.022612 15 C -0.037553 17 C -0.037555 19 C 0.618947 20 O -0.447739 21 C 0.618931 22 O -0.447712 23 O -0.423954 Electronic spatial extent (au): = 1866.7165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4605 Y= -0.0005 Z= -1.4970 Tot= 5.6620 Quadrupole moment (field-independent basis, Debye-Ang): XX= -84.5848 YY= -82.8701 ZZ= -68.8031 XY= -0.0002 XZ= -2.3329 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8321 YY= -4.1175 ZZ= 9.9496 XY= -0.0002 XZ= -2.3329 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.3817 YYY= -0.0046 ZZZ= 0.0183 XYY= -24.9904 XXY= 0.0023 XXZ= -4.6579 XZZ= 7.6778 YZZ= 0.0002 YYZ= 1.1805 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1300.9026 YYYY= -831.6996 ZZZZ= -328.3679 XXXY= 0.0079 XXXZ= -9.8024 YYYX= -0.0065 YYYZ= 0.0000 ZZZX= -1.1451 ZZZY= -0.0012 XXYY= -389.7697 XXZZ= -265.8651 YYZZ= -172.6362 XXYZ= -0.0009 YYXZ= -6.6978 ZZXY= -0.0006 N-N= 8.301750408920D+02 E-N=-3.087407210687D+03 KE= 6.070101822162D+02 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 -0.001995168 0.002073840 0.010243499 2 6 0.002254139 -0.021847613 0.003740342 3 6 0.002269711 0.021853216 0.003757942 4 6 -0.001953466 -0.002074309 0.010223149 5 1 0.000138126 0.006126030 -0.001923479 6 1 0.000128080 -0.006122071 -0.001922192 7 1 -0.000688645 -0.015054921 -0.001006731 8 1 -0.000691367 0.015048285 -0.001010350 9 6 0.019446076 0.020286900 -0.009147542 10 1 0.000939504 -0.002670417 0.013016337 11 1 -0.011740785 -0.003085721 -0.009334381 12 6 0.019454184 -0.020283870 -0.009154924 13 1 0.000937907 0.002676533 0.013015487 14 1 -0.011728609 0.003082904 -0.009330845 15 6 -0.004341484 -0.002254507 -0.018589555 16 1 -0.002596225 0.003551780 0.014334706 17 6 -0.004357092 0.002255363 -0.018627496 18 1 -0.002593589 -0.003559481 0.014344174 19 6 -0.046852329 -0.026364497 0.014520286 20 8 0.030852514 0.018618029 -0.010808000 21 6 -0.046868878 0.026330834 0.014525652 22 8 0.030859823 -0.018580973 -0.010805354 23 8 0.029127573 -0.000005334 -0.010060724 ------------------------------------------------------------------- Cartesian Forces: Max 0.046868878 RMS 0.014987972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032116309 RMS 0.006688704 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 --- 0.00415 0.00618 0.00775 0.00821 0.01221 Eigenvalues --- 0.01303 0.01718 0.01961 0.02004 0.02805 Eigenvalues --- 0.03097 0.03741 0.04237 0.04522 0.04589 Eigenvalues --- 0.04827 0.05030 0.05038 0.05097 0.05538 Eigenvalues --- 0.05668 0.06377 0.07511 0.07870 0.07870 Eigenvalues --- 0.08128 0.08140 0.08778 0.09406 0.10548 Eigenvalues --- 0.12279 0.15999 0.16000 0.16367 0.18661 Eigenvalues --- 0.21382 0.24658 0.24773 0.24993 0.24994 Eigenvalues --- 0.26640 0.26945 0.28609 0.28951 0.29021 Eigenvalues --- 0.29842 0.31038 0.31351 0.31431 0.31433 Eigenvalues --- 0.31637 0.31639 0.31640 0.31640 0.31754 Eigenvalues --- 0.31755 0.34394 0.34395 0.42340 0.44623 Eigenvalues --- 0.50385 0.95464 0.95473 RFO step: Lambda=-2.00748030D-02 EMin= 4.15402816D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02670649 RMS(Int)= 0.00096957 Iteration 2 RMS(Cart)= 0.00094837 RMS(Int)= 0.00034264 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00034264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83956 0.00910 0.00000 0.02486 0.02488 2.86444 R2 2.53965 -0.00473 0.00000 -0.01067 -0.01063 2.52903 R3 2.06671 -0.00516 0.00000 -0.01418 -0.01418 2.05253 R4 2.11295 -0.01507 0.00000 -0.04463 -0.04463 2.06832 R5 2.90423 0.00949 0.00000 0.03285 0.03290 2.93714 R6 2.90221 0.01070 0.00000 0.03425 0.03418 2.93639 R7 2.83961 0.00908 0.00000 0.02482 0.02484 2.86445 R8 2.11297 -0.01507 0.00000 -0.04465 -0.04465 2.06832 R9 2.90431 0.00947 0.00000 0.03279 0.03284 2.93715 R10 2.90211 0.01072 0.00000 0.03431 0.03425 2.93636 R11 2.06669 -0.00516 0.00000 -0.01417 -0.01417 2.05253 R12 2.11508 -0.01306 0.00000 -0.03882 -0.03882 2.07626 R13 2.11513 -0.01505 0.00000 -0.04474 -0.04474 2.07039 R14 2.88454 0.01424 0.00000 0.05060 0.05075 2.93529 R15 2.11508 -0.01306 0.00000 -0.03882 -0.03882 2.07626 R16 2.11509 -0.01504 0.00000 -0.04470 -0.04470 2.07039 R17 2.11893 -0.01478 0.00000 -0.04421 -0.04421 2.07473 R18 2.92658 0.00220 0.00000 0.00268 0.00236 2.92894 R19 2.85572 0.00075 0.00000 0.00149 0.00145 2.85717 R20 2.11898 -0.01479 0.00000 -0.04424 -0.04424 2.07474 R21 2.85571 0.00076 0.00000 0.00150 0.00147 2.85718 R22 2.30512 -0.03212 0.00000 -0.03295 -0.03295 2.27217 R23 2.64195 -0.00245 0.00000 -0.00328 -0.00318 2.63877 R24 2.30508 -0.03209 0.00000 -0.03292 -0.03292 2.27216 R25 2.64201 -0.00244 0.00000 -0.00328 -0.00318 2.63883 A1 1.99447 0.00106 0.00000 0.00136 0.00133 1.99580 A2 2.08897 0.00342 0.00000 0.02124 0.02126 2.11023 A3 2.19973 -0.00448 0.00000 -0.02260 -0.02258 2.17715 A4 1.95938 0.00078 0.00000 -0.00003 -0.00007 1.95930 A5 1.87430 0.00144 0.00000 0.01145 0.01144 1.88574 A6 1.89651 -0.00184 0.00000 -0.00412 -0.00419 1.89232 A7 1.94355 -0.00161 0.00000 -0.00199 -0.00196 1.94159 A8 1.92634 -0.00063 0.00000 -0.00836 -0.00831 1.91803 A9 1.86005 0.00195 0.00000 0.00365 0.00357 1.86362 A10 1.95940 0.00078 0.00000 -0.00006 -0.00009 1.95931 A11 1.87434 0.00144 0.00000 0.01143 0.01142 1.88576 A12 1.89646 -0.00184 0.00000 -0.00409 -0.00416 1.89230 A13 1.94353 -0.00161 0.00000 -0.00201 -0.00197 1.94156 A14 1.92632 -0.00062 0.00000 -0.00833 -0.00828 1.91804 A15 1.86004 0.00195 0.00000 0.00364 0.00356 1.86361 A16 1.99443 0.00107 0.00000 0.00139 0.00135 1.99578 A17 2.19974 -0.00448 0.00000 -0.02260 -0.02258 2.17716 A18 2.08900 0.00341 0.00000 0.02122 0.02124 2.11024 A19 1.91091 0.00053 0.00000 0.00185 0.00187 1.91278 A20 1.90110 0.00032 0.00000 0.00002 0.00004 1.90113 A21 1.92044 -0.00229 0.00000 -0.01030 -0.01021 1.91023 A22 1.87878 -0.00178 0.00000 -0.01790 -0.01795 1.86083 A23 1.92719 0.00175 0.00000 0.01254 0.01247 1.93966 A24 1.92476 0.00147 0.00000 0.01354 0.01355 1.93832 A25 1.92044 -0.00229 0.00000 -0.01030 -0.01021 1.91022 A26 1.91093 0.00053 0.00000 0.00187 0.00188 1.91281 A27 1.90106 0.00033 0.00000 0.00005 0.00007 1.90113 A28 1.92724 0.00175 0.00000 0.01250 0.01243 1.93967 A29 1.92476 0.00147 0.00000 0.01353 0.01355 1.93831 A30 1.87876 -0.00178 0.00000 -0.01789 -0.01794 1.86082 A31 1.91249 0.00052 0.00000 -0.00007 -0.00007 1.91243 A32 1.91299 -0.00021 0.00000 -0.00160 -0.00153 1.91146 A33 1.97904 -0.00157 0.00000 -0.00434 -0.00421 1.97484 A34 1.94280 0.00085 0.00000 0.01256 0.01238 1.95518 A35 1.89837 -0.00145 0.00000 -0.01592 -0.01606 1.88231 A36 1.81697 0.00192 0.00000 0.01016 0.01013 1.82710 A37 1.91302 -0.00021 0.00000 -0.00162 -0.00154 1.91147 A38 1.91249 0.00052 0.00000 -0.00007 -0.00006 1.91243 A39 1.97912 -0.00157 0.00000 -0.00437 -0.00424 1.97489 A40 1.94279 0.00086 0.00000 0.01256 0.01238 1.95517 A41 1.81696 0.00192 0.00000 0.01017 0.01014 1.82710 A42 1.89828 -0.00145 0.00000 -0.01590 -0.01603 1.88225 A43 2.32316 -0.01870 0.00000 -0.06726 -0.06748 2.25568 A44 1.93851 -0.00757 0.00000 -0.03122 -0.03139 1.90712 A45 2.02124 0.02628 0.00000 0.09931 0.09903 2.12027 A46 2.32326 -0.01871 0.00000 -0.06732 -0.06755 2.25571 A47 1.93851 -0.00757 0.00000 -0.03123 -0.03141 1.90710 A48 2.02115 0.02630 0.00000 0.09938 0.09910 2.12025 A49 1.91331 0.01130 0.00000 0.04274 0.04298 1.95629 D1 -3.13491 0.00064 0.00000 0.00917 0.00915 -3.12577 D2 1.00635 0.00117 0.00000 0.00382 0.00372 1.01007 D3 -0.99927 -0.00093 0.00000 -0.00431 -0.00428 -1.00355 D4 0.01211 0.00045 0.00000 0.00802 0.00801 0.02012 D5 -2.12980 0.00098 0.00000 0.00266 0.00258 -2.12722 D6 2.14776 -0.00112 0.00000 -0.00546 -0.00542 2.14234 D7 -0.00011 0.00000 0.00000 0.00009 0.00009 -0.00002 D8 -3.13549 -0.00024 0.00000 -0.00152 -0.00147 -3.13696 D9 3.13565 0.00024 0.00000 0.00149 0.00144 3.13709 D10 0.00026 -0.00001 0.00000 -0.00012 -0.00011 0.00015 D11 -0.96101 0.00081 0.00000 0.00275 0.00269 -0.95832 D12 -3.08219 -0.00023 0.00000 -0.00740 -0.00740 -3.08959 D13 1.15082 0.00141 0.00000 0.01306 0.01306 1.16388 D14 -3.11268 -0.00011 0.00000 -0.00366 -0.00373 -3.11641 D15 1.04932 -0.00115 0.00000 -0.01381 -0.01382 1.03550 D16 -1.00085 0.00049 0.00000 0.00665 0.00664 -0.99421 D17 1.06878 0.00036 0.00000 0.00537 0.00527 1.07405 D18 -1.05240 -0.00069 0.00000 -0.00477 -0.00482 -1.05722 D19 -3.10258 0.00096 0.00000 0.01568 0.01564 -3.08694 D20 3.08764 0.00132 0.00000 0.01669 0.01656 3.10420 D21 0.95090 0.00005 0.00000 0.00216 0.00219 0.95308 D22 -1.07098 -0.00125 0.00000 -0.00683 -0.00689 -1.07787 D23 -1.04000 0.00065 0.00000 0.00845 0.00838 -1.03162 D24 3.10644 -0.00061 0.00000 -0.00608 -0.00600 3.10044 D25 1.08456 -0.00192 0.00000 -0.01507 -0.01507 1.06950 D26 1.07276 -0.00046 0.00000 0.00351 0.00346 1.07622 D27 -1.06399 -0.00172 0.00000 -0.01102 -0.01092 -1.07491 D28 -3.08586 -0.00303 0.00000 -0.02002 -0.01999 -3.10585 D29 3.13507 -0.00064 0.00000 -0.00928 -0.00925 3.12582 D30 -0.01230 -0.00045 0.00000 -0.00794 -0.00793 -0.02023 D31 -1.00616 -0.00118 0.00000 -0.00396 -0.00387 -1.01003 D32 2.12966 -0.00098 0.00000 -0.00263 -0.00254 2.12711 D33 0.99946 0.00092 0.00000 0.00416 0.00413 1.00359 D34 -2.14791 0.00111 0.00000 0.00549 0.00545 -2.14245 D35 3.08204 0.00024 0.00000 0.00746 0.00746 3.08950 D36 -1.15093 -0.00141 0.00000 -0.01304 -0.01304 -1.16397 D37 0.96092 -0.00081 0.00000 -0.00273 -0.00267 0.95825 D38 -1.04941 0.00115 0.00000 0.01382 0.01383 -1.03558 D39 1.00080 -0.00050 0.00000 -0.00667 -0.00667 0.99413 D40 3.11265 0.00010 0.00000 0.00363 0.00370 3.11635 D41 1.05229 0.00069 0.00000 0.00481 0.00485 1.05714 D42 3.10250 -0.00096 0.00000 -0.01568 -0.01564 3.08686 D43 -1.06883 -0.00036 0.00000 -0.00538 -0.00527 -1.07411 D44 -0.95099 -0.00005 0.00000 -0.00212 -0.00214 -0.95313 D45 -3.08774 -0.00132 0.00000 -0.01665 -0.01652 -3.10425 D46 1.07094 0.00125 0.00000 0.00686 0.00691 1.07785 D47 -3.10653 0.00061 0.00000 0.00611 0.00603 -3.10051 D48 1.03991 -0.00065 0.00000 -0.00842 -0.00835 1.03156 D49 -1.08461 0.00192 0.00000 0.01508 0.01508 -1.06953 D50 1.06392 0.00173 0.00000 0.01106 0.01095 1.07487 D51 -1.07283 0.00046 0.00000 -0.00347 -0.00342 -1.07625 D52 3.08585 0.00303 0.00000 0.02003 0.02000 3.10585 D53 0.00004 0.00000 0.00000 0.00001 0.00001 0.00004 D54 2.11146 0.00030 0.00000 0.00372 0.00368 2.11514 D55 -2.09751 0.00012 0.00000 -0.00208 -0.00208 -2.09960 D56 -2.11135 -0.00030 0.00000 -0.00372 -0.00367 -2.11502 D57 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D58 2.07429 -0.00018 0.00000 -0.00580 -0.00576 2.06853 D59 2.09763 -0.00012 0.00000 0.00207 0.00207 2.09970 D60 -2.07413 0.00018 0.00000 0.00578 0.00574 -2.06838 D61 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 D62 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D63 2.11864 0.00107 0.00000 0.00705 0.00704 2.12568 D64 -2.12245 0.00086 0.00000 0.00015 -0.00003 -2.12248 D65 -2.11856 -0.00107 0.00000 -0.00707 -0.00706 -2.12562 D66 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00003 D67 2.04214 -0.00021 0.00000 -0.00691 -0.00708 2.03506 D68 2.12243 -0.00086 0.00000 -0.00013 0.00004 2.12247 D69 -2.04216 0.00021 0.00000 0.00693 0.00710 -2.03506 D70 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00004 D71 -1.07203 0.00133 0.00000 0.03417 0.03337 -1.03866 D72 2.09600 -0.00009 0.00000 -0.00919 -0.00935 2.08665 D73 1.06041 -0.00012 0.00000 0.01961 0.01911 1.07952 D74 -2.05475 -0.00154 0.00000 -0.02375 -0.02361 -2.07835 D75 3.13325 0.00119 0.00000 0.03195 0.03103 -3.11891 D76 0.01809 -0.00023 0.00000 -0.01141 -0.01168 0.00641 D77 1.07213 -0.00133 0.00000 -0.03419 -0.03339 1.03874 D78 -2.09595 0.00009 0.00000 0.00917 0.00933 -2.08663 D79 -3.13308 -0.00120 0.00000 -0.03201 -0.03109 3.11902 D80 -0.01798 0.00023 0.00000 0.01136 0.01164 -0.00634 D81 -1.06030 0.00011 0.00000 -0.01965 -0.01914 -1.07944 D82 2.05480 0.00154 0.00000 0.02372 0.02358 2.07838 D83 -0.03038 0.00016 0.00000 0.01833 0.01932 -0.01105 D84 3.13265 -0.00035 0.00000 -0.01445 -0.01690 3.11575 D85 0.03033 -0.00015 0.00000 -0.01831 -0.01931 0.01103 D86 -3.13274 0.00035 0.00000 0.01446 0.01691 -3.11582 Item Value Threshold Converged? Maximum Force 0.032116 0.000450 NO RMS Force 0.006689 0.000300 NO Maximum Displacement 0.151950 0.001800 NO RMS Displacement 0.026428 0.001200 NO Predicted change in Energy=-1.079389D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983301 -0.669140 1.471048 2 6 0 1.070445 -1.294104 0.092837 3 6 0 1.070373 1.294176 0.092882 4 6 0 0.983250 0.669163 1.471080 5 1 0 0.931013 -1.288133 2.362023 6 1 0 0.931047 1.288116 2.362086 7 1 0 1.051873 2.387839 0.131675 8 1 0 1.051971 -2.387767 0.131606 9 6 0 2.367508 0.776721 -0.589350 10 1 0 2.429011 1.172864 -1.612310 11 1 0 3.234991 1.170410 -0.048212 12 6 0 2.367568 -0.776569 -0.589342 13 1 0 2.429183 -1.172726 -1.612291 14 1 0 3.235051 -1.170177 -0.048142 15 6 0 -0.121624 -0.774941 -0.758016 16 1 0 -0.055435 -1.186600 -1.773662 17 6 0 -0.121673 0.774988 -0.757964 18 1 0 -0.055542 1.186716 -1.773592 19 6 0 -1.469158 -1.158293 -0.189517 20 8 0 -1.921358 -2.251717 0.024164 21 6 0 -1.469253 1.158215 -0.189487 22 8 0 -1.921603 2.251577 0.024172 23 8 0 -2.191072 -0.000091 0.105908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515796 0.000000 3 C 2.400319 2.588280 0.000000 4 C 1.338303 2.400327 1.515804 0.000000 5 H 1.086151 2.273473 3.440457 2.151166 0.000000 6 H 2.151170 3.440463 2.273485 1.086150 2.576249 7 H 3.338224 3.682194 1.094507 2.180037 4.301375 8 H 2.180022 1.094505 3.682192 3.338223 2.489696 9 C 2.872591 2.536941 1.554270 2.484573 3.877853 10 H 3.871711 3.292288 2.183642 3.442561 4.908750 11 H 3.280579 3.283136 2.172739 2.762215 4.142702 12 C 2.484541 1.554265 2.536953 2.872597 3.322039 13 H 3.442550 2.183658 3.292352 3.871750 4.248883 14 H 2.762128 2.172729 3.283101 3.280520 3.336375 15 C 2.490137 1.553870 2.534982 2.876639 3.332575 16 H 3.445994 2.182426 3.302375 3.879571 4.252914 17 C 2.876624 2.534985 1.553856 2.490119 3.885735 18 H 3.879572 3.302404 2.182420 3.445990 4.919500 19 C 3.001883 2.558858 3.541691 3.480156 3.505430 20 O 3.610411 3.142074 4.639886 4.365989 3.811837 21 C 3.480175 3.541700 2.558890 3.001904 4.272716 22 O 4.366062 4.639927 3.142174 3.610505 5.111997 23 O 3.519641 3.508865 3.508892 3.519647 4.061591 6 7 8 9 10 6 H 0.000000 7 H 2.489723 0.000000 8 H 4.301369 4.775605 0.000000 9 C 3.322035 2.201470 3.502056 0.000000 10 H 4.248882 2.532618 4.197091 1.098708 0.000000 11 H 3.336397 2.506091 4.178341 1.095604 1.759549 12 C 3.877815 3.502056 2.201481 1.553290 2.202391 13 H 4.908750 4.197144 2.532630 2.202398 2.345589 14 H 4.142564 4.178286 2.506127 2.199080 2.930216 15 C 3.885790 3.488814 2.184024 2.938007 3.321069 16 H 4.919530 4.199173 2.509820 3.335847 3.430099 17 C 3.332601 2.184023 3.488809 2.494885 2.719227 18 H 4.252937 2.509802 4.199201 2.727947 2.489820 19 C 4.272772 4.362776 2.823263 4.315571 4.759659 20 O 5.111997 5.511546 2.978379 5.286039 5.773345 21 C 3.505543 2.823330 4.362758 3.876359 4.149831 22 O 3.812048 2.978537 5.511551 4.576907 4.771743 23 O 4.061704 4.027352 4.027279 4.676266 5.066879 11 12 13 14 15 11 H 0.000000 12 C 2.199084 0.000000 13 H 2.930180 1.098709 0.000000 14 H 2.340587 1.095605 1.759543 0.000000 15 C 3.943993 2.494902 2.719308 3.453607 0.000000 16 H 4.399952 2.727945 2.489891 3.715506 1.097898 17 C 3.453592 2.938041 3.321193 3.943996 1.549929 18 H 3.715482 3.335925 3.430282 4.400014 2.209946 19 C 5.250890 3.876344 4.149886 4.706348 1.511951 20 O 6.189033 4.576827 4.771731 5.269109 2.455955 21 C 4.706380 4.315608 4.759775 5.250891 2.424133 22 O 5.269214 5.286119 5.773491 6.189080 3.607153 23 O 5.553015 4.676269 5.066955 5.552985 2.372629 16 17 18 19 20 16 H 0.000000 17 C 2.209945 0.000000 18 H 2.373316 1.097904 0.000000 19 C 2.123424 2.424134 3.163332 0.000000 20 O 2.801486 3.607151 4.305348 1.202381 0.000000 21 C 3.163329 1.511953 2.123389 2.316509 3.446402 22 O 4.305328 2.455972 2.801441 3.446388 4.503294 23 O 3.082455 2.372643 3.082454 1.396377 2.269195 21 22 23 21 C 0.000000 22 O 1.202377 0.000000 23 O 1.396408 2.269208 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 -0.976928 0.669150 1.472521 2 6 0 -1.061304 1.294120 0.094140 3 6 0 -1.061271 -1.294160 0.094178 4 6 0 -0.976898 -0.669152 1.472549 5 1 0 -0.926415 1.288141 2.363601 6 1 0 -0.926487 -1.288109 2.363657 7 1 0 -1.042866 -2.387823 0.133005 8 1 0 -1.042891 2.387782 0.132949 9 6 0 -2.357030 -0.776684 -0.590647 10 1 0 -2.416491 -1.172823 -1.613729 11 1 0 -3.225600 -1.170361 -0.051247 12 6 0 -2.357067 0.776606 -0.590635 13 1 0 -2.416628 1.172766 -1.613704 14 1 0 -3.225625 1.170226 -0.051171 15 6 0 0.132458 0.774941 -0.754327 16 1 0 0.068308 1.186604 -1.770102 17 6 0 0.132483 -0.774988 -0.754279 18 1 0 0.068379 -1.186712 -1.770038 19 6 0 1.478857 1.158271 -0.183131 20 8 0 1.930645 2.251688 0.031458 21 6 0 1.478917 -1.158237 -0.183106 22 8 0 1.930822 -2.251606 0.031455 23 8 0 2.200161 0.000058 0.113736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2776180 0.8921809 0.6599916 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.3066986742 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.49D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\4_endo_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000227 0.000010 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.757812347 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151759 -0.001224521 -0.001301551 2 6 0.001100764 -0.002947733 0.002460994 3 6 0.001103596 0.002949431 0.002466916 4 6 -0.000136350 0.001224051 -0.001307944 5 1 -0.000042996 0.000763183 0.000530433 6 1 -0.000049558 -0.000762640 0.000530558 7 1 -0.000330073 -0.001019164 -0.000351115 8 1 -0.000328538 0.001018558 -0.000352019 9 6 0.001187213 0.001974891 -0.001134514 10 1 -0.000464097 -0.000652685 0.000927119 11 1 -0.000689308 -0.000616004 -0.000140037 12 6 0.001190303 -0.001975327 -0.001134508 13 1 -0.000466088 0.000653362 0.000927345 14 1 -0.000689573 0.000616025 -0.000140180 15 6 0.002444238 0.004436415 -0.005041354 16 1 0.000424344 -0.000358490 0.001225039 17 6 0.002436886 -0.004433820 -0.005053586 18 1 0.000426773 0.000356631 0.001227208 19 6 -0.006432976 -0.001593354 0.005451863 20 8 0.003477406 0.008243991 -0.002235343 21 6 -0.006440112 0.001581748 0.005454246 22 8 0.003481445 -0.008243088 -0.002234068 23 8 -0.001051538 0.000008542 -0.000775502 ------------------------------------------------------------------- Cartesian Forces: Max 0.008243991 RMS 0.002653011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009204325 RMS 0.001420744 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= -1.04D-02 DEPred=-1.08D-02 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 5.0454D-01 8.2673D-01 Trust test= 9.64D-01 RLast= 2.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00415 0.00623 0.00828 0.00861 0.01230 Eigenvalues --- 0.01280 0.01711 0.01929 0.02014 0.02808 Eigenvalues --- 0.03109 0.03729 0.04231 0.04503 0.04605 Eigenvalues --- 0.04844 0.05005 0.05014 0.05092 0.05490 Eigenvalues --- 0.05696 0.06395 0.07519 0.07821 0.07831 Eigenvalues --- 0.08148 0.08177 0.08846 0.09462 0.10489 Eigenvalues --- 0.12267 0.15884 0.15999 0.16353 0.18683 Eigenvalues --- 0.21674 0.23428 0.24771 0.24997 0.26617 Eigenvalues --- 0.26648 0.27659 0.28308 0.28954 0.29046 Eigenvalues --- 0.29880 0.30189 0.31297 0.31432 0.31509 Eigenvalues --- 0.31637 0.31638 0.31640 0.31719 0.31754 Eigenvalues --- 0.33353 0.34394 0.34492 0.42375 0.44720 Eigenvalues --- 0.50443 0.90573 0.95469 RFO step: Lambda=-9.99028014D-04 EMin= 4.15132221D-03 Quartic linear search produced a step of 0.03498. Iteration 1 RMS(Cart)= 0.00699297 RMS(Int)= 0.00017619 Iteration 2 RMS(Cart)= 0.00012518 RMS(Int)= 0.00012297 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86444 -0.00079 0.00087 -0.00162 -0.00077 2.86367 R2 2.52903 0.00020 -0.00037 0.00054 0.00011 2.52913 R3 2.05253 0.00000 -0.00050 -0.00035 -0.00084 2.05169 R4 2.06832 -0.00102 -0.00156 -0.00444 -0.00601 2.06231 R5 2.93714 0.00039 0.00115 0.00217 0.00332 2.94045 R6 2.93639 0.00154 0.00120 0.00611 0.00732 2.94371 R7 2.86445 -0.00080 0.00087 -0.00163 -0.00078 2.86367 R8 2.06832 -0.00103 -0.00156 -0.00445 -0.00601 2.06231 R9 2.93715 0.00039 0.00115 0.00216 0.00330 2.94045 R10 2.93636 0.00155 0.00120 0.00612 0.00735 2.94371 R11 2.05253 0.00000 -0.00050 -0.00034 -0.00084 2.05169 R12 2.07626 -0.00113 -0.00136 -0.00466 -0.00602 2.07024 R13 2.07039 -0.00083 -0.00156 -0.00383 -0.00539 2.06500 R14 2.93529 0.00134 0.00178 0.00580 0.00756 2.94285 R15 2.07626 -0.00113 -0.00136 -0.00466 -0.00602 2.07024 R16 2.07039 -0.00083 -0.00156 -0.00383 -0.00539 2.06500 R17 2.07473 -0.00097 -0.00155 -0.00429 -0.00583 2.06889 R18 2.92894 -0.00461 0.00008 -0.01451 -0.01434 2.91460 R19 2.85717 0.00363 0.00005 0.01279 0.01284 2.87002 R20 2.07474 -0.00097 -0.00155 -0.00430 -0.00584 2.06889 R21 2.85718 0.00363 0.00005 0.01279 0.01284 2.87002 R22 2.27217 -0.00920 -0.00115 -0.01085 -0.01200 2.26017 R23 2.63877 -0.00360 -0.00011 -0.00985 -0.00997 2.62880 R24 2.27216 -0.00920 -0.00115 -0.01085 -0.01200 2.26016 R25 2.63883 -0.00361 -0.00011 -0.00987 -0.00999 2.62884 A1 1.99580 0.00016 0.00005 0.00220 0.00225 1.99805 A2 2.11023 0.00088 0.00074 0.00554 0.00628 2.11651 A3 2.17715 -0.00103 -0.00079 -0.00774 -0.00853 2.16862 A4 1.95930 0.00001 0.00000 0.00444 0.00441 1.96371 A5 1.88574 0.00036 0.00040 0.00062 0.00100 1.88673 A6 1.89232 -0.00028 -0.00015 -0.00338 -0.00349 1.88883 A7 1.94159 0.00031 -0.00007 0.00370 0.00362 1.94521 A8 1.91803 0.00035 -0.00029 -0.00151 -0.00182 1.91622 A9 1.86362 -0.00081 0.00012 -0.00445 -0.00432 1.85930 A10 1.95931 0.00001 0.00000 0.00443 0.00440 1.96371 A11 1.88576 0.00036 0.00040 0.00060 0.00098 1.88674 A12 1.89230 -0.00028 -0.00015 -0.00336 -0.00348 1.88883 A13 1.94156 0.00031 -0.00007 0.00371 0.00363 1.94520 A14 1.91804 0.00035 -0.00029 -0.00152 -0.00182 1.91622 A15 1.86361 -0.00081 0.00012 -0.00445 -0.00432 1.85929 A16 1.99578 0.00016 0.00005 0.00221 0.00227 1.99805 A17 2.17716 -0.00103 -0.00079 -0.00774 -0.00853 2.16862 A18 2.11024 0.00088 0.00074 0.00553 0.00627 2.11651 A19 1.91278 -0.00001 0.00007 -0.00162 -0.00156 1.91123 A20 1.90113 0.00015 0.00000 0.00052 0.00052 1.90165 A21 1.91023 -0.00022 -0.00036 0.00062 0.00026 1.91050 A22 1.86083 0.00020 -0.00063 0.00401 0.00338 1.86421 A23 1.93966 -0.00004 0.00044 -0.00180 -0.00136 1.93830 A24 1.93832 -0.00006 0.00047 -0.00165 -0.00119 1.93713 A25 1.91022 -0.00022 -0.00036 0.00063 0.00027 1.91050 A26 1.91281 -0.00001 0.00007 -0.00163 -0.00157 1.91124 A27 1.90113 0.00015 0.00000 0.00052 0.00052 1.90165 A28 1.93967 -0.00004 0.00043 -0.00181 -0.00137 1.93830 A29 1.93831 -0.00006 0.00047 -0.00165 -0.00119 1.93712 A30 1.86082 0.00020 -0.00063 0.00402 0.00339 1.86421 A31 1.91243 -0.00065 0.00000 -0.00357 -0.00365 1.90878 A32 1.91146 0.00071 -0.00005 0.00382 0.00373 1.91520 A33 1.97484 0.00022 -0.00015 -0.00651 -0.00672 1.96812 A34 1.95518 0.00051 0.00043 0.00845 0.00896 1.96414 A35 1.88231 0.00066 -0.00056 0.00369 0.00315 1.88545 A36 1.82710 -0.00144 0.00035 -0.00571 -0.00535 1.82175 A37 1.91147 0.00071 -0.00005 0.00381 0.00373 1.91520 A38 1.91243 -0.00065 0.00000 -0.00358 -0.00365 1.90878 A39 1.97489 0.00022 -0.00015 -0.00654 -0.00675 1.96814 A40 1.95517 0.00051 0.00043 0.00846 0.00897 1.96414 A41 1.82710 -0.00144 0.00035 -0.00571 -0.00535 1.82175 A42 1.88225 0.00066 -0.00056 0.00372 0.00318 1.88543 A43 2.25568 -0.00183 -0.00236 -0.00955 -0.01243 2.24325 A44 1.90712 0.00305 -0.00110 0.01334 0.01174 1.91886 A45 2.12027 -0.00121 0.00346 -0.00294 -0.00001 2.12026 A46 2.25571 -0.00183 -0.00236 -0.00957 -0.01245 2.24327 A47 1.90710 0.00305 -0.00110 0.01335 0.01175 1.91886 A48 2.12025 -0.00121 0.00347 -0.00293 0.00000 2.12025 A49 1.95629 -0.00322 0.00150 -0.01577 -0.01422 1.94207 D1 -3.12577 0.00057 0.00032 0.00525 0.00558 -3.12019 D2 1.01007 -0.00009 0.00013 -0.00276 -0.00262 1.00745 D3 -1.00355 0.00082 -0.00015 0.00390 0.00373 -0.99983 D4 0.02012 0.00024 0.00028 0.00357 0.00386 0.02398 D5 -2.12722 -0.00042 0.00009 -0.00444 -0.00434 -2.13156 D6 2.14234 0.00049 -0.00019 0.00222 0.00201 2.14434 D7 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D8 -3.13696 -0.00035 -0.00005 -0.00191 -0.00194 -3.13890 D9 3.13709 0.00034 0.00005 0.00182 0.00185 3.13894 D10 0.00015 0.00000 0.00000 -0.00012 -0.00012 0.00003 D11 -0.95832 0.00029 0.00009 0.00356 0.00365 -0.95467 D12 -3.08959 0.00049 -0.00026 0.00644 0.00617 -3.08342 D13 1.16388 0.00017 0.00046 0.00225 0.00269 1.16657 D14 -3.11641 -0.00017 -0.00013 -0.00484 -0.00496 -3.12137 D15 1.03550 0.00003 -0.00048 -0.00195 -0.00244 1.03307 D16 -0.99421 -0.00029 0.00023 -0.00615 -0.00592 -1.00013 D17 1.07405 -0.00027 0.00018 -0.00235 -0.00213 1.07192 D18 -1.05722 -0.00007 -0.00017 0.00054 0.00039 -1.05683 D19 -3.08694 -0.00039 0.00055 -0.00366 -0.00309 -3.09002 D20 3.10420 0.00020 0.00058 0.00772 0.00834 3.11254 D21 0.95308 -0.00048 0.00008 -0.00300 -0.00292 0.95016 D22 -1.07787 0.00072 -0.00024 0.00558 0.00538 -1.07249 D23 -1.03162 0.00025 0.00029 0.01007 0.01039 -1.02123 D24 3.10044 -0.00043 -0.00021 -0.00064 -0.00087 3.09957 D25 1.06950 0.00077 -0.00053 0.00794 0.00743 1.07692 D26 1.07622 0.00034 0.00012 0.01100 0.01114 1.08735 D27 -1.07491 -0.00034 -0.00038 0.00028 -0.00012 -1.07503 D28 -3.10585 0.00086 -0.00070 0.00886 0.00817 -3.09768 D29 3.12582 -0.00057 -0.00032 -0.00531 -0.00564 3.12018 D30 -0.02023 -0.00024 -0.00028 -0.00349 -0.00377 -0.02400 D31 -1.01003 0.00009 -0.00014 0.00271 0.00257 -1.00746 D32 2.12711 0.00042 -0.00009 0.00452 0.00443 2.13154 D33 1.00359 -0.00082 0.00014 -0.00395 -0.00378 0.99981 D34 -2.14245 -0.00049 0.00019 -0.00213 -0.00192 -2.14437 D35 3.08950 -0.00049 0.00026 -0.00641 -0.00613 3.08337 D36 -1.16397 -0.00017 -0.00046 -0.00221 -0.00265 -1.16662 D37 0.95825 -0.00029 -0.00009 -0.00353 -0.00362 0.95463 D38 -1.03558 -0.00003 0.00048 0.00198 0.00247 -1.03312 D39 0.99413 0.00029 -0.00023 0.00618 0.00594 1.00008 D40 3.11635 0.00017 0.00013 0.00485 0.00497 3.12132 D41 1.05714 0.00007 0.00017 -0.00051 -0.00037 1.05678 D42 3.08686 0.00039 -0.00055 0.00369 0.00311 3.08997 D43 -1.07411 0.00027 -0.00018 0.00236 0.00214 -1.07197 D44 -0.95313 0.00048 -0.00007 0.00304 0.00296 -0.95017 D45 -3.10425 -0.00020 -0.00058 -0.00768 -0.00830 -3.11255 D46 1.07785 -0.00072 0.00024 -0.00556 -0.00536 1.07249 D47 -3.10051 0.00043 0.00021 0.00069 0.00092 -3.09959 D48 1.03156 -0.00025 -0.00029 -0.01003 -0.01034 1.02122 D49 -1.06953 -0.00077 0.00053 -0.00791 -0.00740 -1.07693 D50 1.07487 0.00034 0.00038 -0.00025 0.00016 1.07503 D51 -1.07625 -0.00034 -0.00012 -0.01097 -0.01110 -1.08735 D52 3.10585 -0.00086 0.00070 -0.00885 -0.00816 3.09769 D53 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D54 2.11514 -0.00019 0.00013 -0.00281 -0.00268 2.11247 D55 -2.09960 0.00000 -0.00007 -0.00002 -0.00009 -2.09968 D56 -2.11502 0.00019 -0.00013 0.00277 0.00263 -2.11238 D57 0.00008 0.00000 0.00000 -0.00003 -0.00003 0.00005 D58 2.06853 0.00019 -0.00020 0.00276 0.00256 2.07109 D59 2.09970 0.00000 0.00007 -0.00001 0.00005 2.09976 D60 -2.06838 -0.00019 0.00020 -0.00281 -0.00261 -2.07099 D61 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D62 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D63 2.12568 0.00001 0.00025 0.00374 0.00401 2.12969 D64 -2.12248 0.00020 0.00000 0.00902 0.00909 -2.11339 D65 -2.12562 -0.00001 -0.00025 -0.00379 -0.00405 -2.12968 D66 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00001 D67 2.03506 0.00019 -0.00025 0.00525 0.00506 2.04012 D68 2.12247 -0.00020 0.00000 -0.00902 -0.00910 2.11337 D69 -2.03506 -0.00019 0.00025 -0.00526 -0.00507 -2.04013 D70 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D71 -1.03866 -0.00022 0.00117 -0.03937 -0.03802 -1.07669 D72 2.08665 0.00034 -0.00033 0.02171 0.02156 2.10821 D73 1.07952 -0.00045 0.00067 -0.04546 -0.04470 1.03482 D74 -2.07835 0.00011 -0.00083 0.01562 0.01489 -2.06347 D75 -3.11891 -0.00029 0.00109 -0.03686 -0.03560 3.12868 D76 0.00641 0.00027 -0.00041 0.02421 0.02399 0.03039 D77 1.03874 0.00022 -0.00117 0.03927 0.03793 1.07666 D78 -2.08663 -0.00034 0.00033 -0.02171 -0.02157 -2.10819 D79 3.11902 0.00029 -0.00109 0.03674 0.03547 -3.12869 D80 -0.00634 -0.00027 0.00041 -0.02424 -0.02402 -0.03036 D81 -1.07944 0.00045 -0.00067 0.04536 0.04460 -1.03484 D82 2.07838 -0.00011 0.00082 -0.01562 -0.01489 2.06349 D83 -0.01105 -0.00045 0.00068 -0.04184 -0.04110 -0.05215 D84 3.11575 0.00005 -0.00059 0.01354 0.01341 3.12916 D85 0.01103 0.00045 -0.00068 0.04185 0.04111 0.05214 D86 -3.11582 -0.00005 0.00059 -0.01344 -0.01331 -3.12913 Item Value Threshold Converged? Maximum Force 0.009204 0.000450 NO RMS Force 0.001421 0.000300 NO Maximum Displacement 0.030763 0.001800 NO RMS Displacement 0.006996 0.001200 NO Predicted change in Energy=-5.210839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985701 -0.669168 1.470943 2 6 0 1.073943 -1.297082 0.094591 3 6 0 1.073866 1.297151 0.094629 4 6 0 0.985670 0.669192 1.470964 5 1 0 0.930693 -1.280269 2.366648 6 1 0 0.930658 1.280264 2.366689 7 1 0 1.049914 2.387624 0.130556 8 1 0 1.050044 -2.387557 0.130487 9 6 0 2.370855 0.778728 -0.591121 10 1 0 2.427298 1.172339 -1.611933 11 1 0 3.237679 1.170175 -0.053078 12 6 0 2.370914 -0.778561 -0.591119 13 1 0 2.427438 -1.172169 -1.611928 14 1 0 3.237749 -1.169938 -0.053037 15 6 0 -0.118889 -0.771158 -0.758126 16 1 0 -0.056464 -1.190754 -1.767410 17 6 0 -0.118937 0.771182 -0.758098 18 1 0 -0.056544 1.190819 -1.767367 19 6 0 -1.469537 -1.148361 -0.174977 20 8 0 -1.923556 -2.239650 0.007885 21 6 0 -1.469619 1.148278 -0.174961 22 8 0 -1.923721 2.239522 0.007951 23 8 0 -2.205287 -0.000081 0.099408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515390 0.000000 3 C 2.401754 2.594233 0.000000 4 C 1.338360 2.401755 1.515391 0.000000 5 H 1.085706 2.276630 3.438846 2.146083 0.000000 6 H 2.146084 3.438847 2.276631 1.085706 2.560533 7 H 3.338373 3.684959 1.091327 2.180328 4.297413 8 H 2.180327 1.091328 3.684960 3.338374 2.498149 9 C 2.875267 2.541882 1.556019 2.486550 3.880970 10 H 3.869557 3.292694 2.181675 3.440305 4.907567 11 H 3.282869 3.284953 2.172562 2.765001 4.145110 12 C 2.486541 1.556020 2.541882 2.875253 3.327813 13 H 3.440306 2.181687 3.292724 3.869564 4.252176 14 H 2.764960 2.172560 3.284923 3.282809 3.345080 15 C 2.489833 1.557746 2.535302 2.874631 3.335420 16 H 3.441669 2.180866 3.306736 3.877178 4.251226 17 C 2.874623 2.535303 1.557744 2.489835 3.882552 18 H 3.877174 3.306742 2.180863 3.441670 4.916401 19 C 2.994473 2.562045 3.538660 3.469966 3.498336 20 O 3.615346 3.143399 4.636920 4.366413 3.825037 21 C 3.469972 3.538666 2.562062 2.994501 4.256655 22 O 4.366412 4.636924 3.143423 3.615370 5.108821 23 O 3.537116 3.526413 3.526426 3.537132 4.075982 6 7 8 9 10 6 H 0.000000 7 H 2.498151 0.000000 8 H 4.297414 4.775181 0.000000 9 C 3.327814 2.203236 3.505798 0.000000 10 H 4.252177 2.531871 4.195916 1.095524 0.000000 11 H 3.345107 2.510422 4.180539 1.092751 1.756915 12 C 3.880945 3.505793 2.203243 1.557289 2.202556 13 H 4.907562 4.195944 2.531875 2.202554 2.344508 14 H 4.145025 4.180499 2.510444 2.199622 2.928010 15 C 3.882570 3.483354 2.183755 2.937492 3.315001 16 H 4.916412 4.198944 2.501741 3.339819 3.431829 17 C 3.335432 2.183758 3.483351 2.495396 2.715377 18 H 4.251234 2.501740 4.198948 2.728670 2.488769 19 C 4.256667 4.352490 2.824395 4.316880 4.757711 20 O 5.108844 5.501658 2.979800 5.283122 5.761546 21 C 3.498390 2.824423 4.352486 3.880593 4.153484 22 O 3.825088 2.979844 5.501650 4.575608 4.763850 23 O 4.076027 4.037133 4.037102 4.693022 5.075835 11 12 13 14 15 11 H 0.000000 12 C 2.199624 0.000000 13 H 2.927982 1.095524 0.000000 14 H 2.340113 1.092753 1.756915 0.000000 15 C 3.941119 2.495409 2.715432 3.452998 0.000000 16 H 4.400488 2.728686 2.488833 3.713670 1.094811 17 C 3.452987 2.937507 3.315066 3.941116 1.542340 18 H 3.713640 3.339846 3.431915 4.400507 2.207217 19 C 5.248652 3.880592 4.153530 4.708914 1.518748 20 O 6.186192 4.575595 4.763871 5.271344 2.449503 21 C 4.708927 4.316897 4.757773 5.248648 2.418427 22 O 5.271364 5.283144 5.761617 6.186187 3.592838 23 O 5.569438 4.693025 5.075885 5.569421 2.383901 16 17 18 19 20 16 H 0.000000 17 C 2.207217 0.000000 18 H 2.381573 1.094811 0.000000 19 C 2.129417 2.418429 3.162913 0.000000 20 O 2.781707 3.592840 4.290149 1.196029 0.000000 21 C 3.162906 1.518747 2.129401 2.296639 3.423091 22 O 4.290146 2.449510 2.781705 3.423083 4.479172 23 O 3.085475 2.383909 3.085481 1.391101 2.259075 21 22 23 21 C 0.000000 22 O 1.196026 0.000000 23 O 1.391120 2.259085 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 -0.981724 0.669181 1.472298 2 6 0 -1.065081 1.297114 0.095651 3 6 0 -1.065083 -1.297119 0.095658 4 6 0 -0.981734 -0.669179 1.472304 5 1 0 -0.929864 1.280270 2.368200 6 1 0 -0.929907 -1.280263 2.368211 7 1 0 -1.041291 -2.387593 0.131657 8 1 0 -1.041276 2.387588 0.131644 9 6 0 -2.359623 -0.778648 -0.594666 10 1 0 -2.412469 -1.172246 -1.615676 11 1 0 -3.228356 -1.170076 -0.059696 12 6 0 -2.359636 0.778641 -0.594647 13 1 0 -2.412538 1.172262 -1.615644 14 1 0 -3.228355 1.170037 -0.059628 15 6 0 0.130742 0.771164 -0.752850 16 1 0 0.071898 1.190773 -1.762344 17 6 0 0.130743 -0.771177 -0.752840 18 1 0 0.071906 -1.190800 -1.762329 19 6 0 1.479332 1.148319 -0.164925 20 8 0 1.932735 2.239592 0.019553 21 6 0 1.479344 -1.148321 -0.164936 22 8 0 1.932764 -2.239580 0.019567 23 8 0 2.214073 0.000013 0.112045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2851324 0.8892830 0.6601815 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.7556578589 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.45D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\4_endo_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000268 0.000009 Ang= -0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758062616 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030472 -0.001140429 -0.001353409 2 6 0.000462014 0.001067272 0.001142553 3 6 0.000462623 -0.001066428 0.001144215 4 6 0.000031055 0.001140486 -0.001354610 5 1 0.000011004 -0.000040328 0.000434694 6 1 0.000009509 0.000040303 0.000434580 7 1 -0.000067251 0.000938250 -0.000107157 8 1 -0.000066364 -0.000937902 -0.000107212 9 6 -0.000959645 -0.000545680 0.000369490 10 1 -0.000170296 0.000072034 -0.000868603 11 1 0.000809819 0.000033444 0.000623064 12 6 -0.000958464 0.000545110 0.000370116 13 1 -0.000171238 -0.000072447 -0.000868651 14 1 0.000808893 -0.000033230 0.000622424 15 6 0.001696874 0.002588255 0.001413379 16 1 -0.000408884 -0.000854039 -0.000378358 17 6 0.001693445 -0.002587704 0.001409537 18 1 -0.000407441 0.000853533 -0.000378813 19 6 -0.002251751 0.001544513 -0.004957821 20 8 -0.000335295 -0.002635774 0.002469522 21 6 -0.002251570 -0.001551972 -0.004948223 22 8 -0.000336439 0.002636702 0.002467047 23 8 0.002368930 0.000006031 0.002422238 ------------------------------------------------------------------- Cartesian Forces: Max 0.004957821 RMS 0.001460236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002909371 RMS 0.000539273 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.50D-04 DEPred=-5.21D-04 R= 4.80D-01 Trust test= 4.80D-01 RLast= 1.43D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00416 0.00621 0.00869 0.01087 0.01272 Eigenvalues --- 0.01660 0.01711 0.01917 0.02018 0.02697 Eigenvalues --- 0.03115 0.03727 0.04202 0.04482 0.04612 Eigenvalues --- 0.04852 0.04924 0.05010 0.05060 0.05504 Eigenvalues --- 0.05713 0.06312 0.07510 0.07816 0.07826 Eigenvalues --- 0.08161 0.08204 0.08851 0.09368 0.10540 Eigenvalues --- 0.12172 0.15300 0.16000 0.16330 0.18691 Eigenvalues --- 0.21535 0.21915 0.24752 0.24979 0.26658 Eigenvalues --- 0.26756 0.27324 0.28243 0.28965 0.29050 Eigenvalues --- 0.29850 0.29884 0.31307 0.31432 0.31536 Eigenvalues --- 0.31638 0.31640 0.31640 0.31718 0.31754 Eigenvalues --- 0.33843 0.34394 0.34752 0.41620 0.44671 Eigenvalues --- 0.50540 0.92543 0.95469 RFO step: Lambda=-5.97614861D-04 EMin= 4.15870200D-03 Quartic linear search produced a step of -0.33791. Iteration 1 RMS(Cart)= 0.01406928 RMS(Int)= 0.00052057 Iteration 2 RMS(Cart)= 0.00040208 RMS(Int)= 0.00026448 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00026448 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86367 -0.00105 0.00026 -0.00278 -0.00249 2.86118 R2 2.52913 0.00066 -0.00004 0.00099 0.00103 2.53016 R3 2.05169 0.00038 0.00028 -0.00005 0.00023 2.05192 R4 2.06231 0.00094 0.00203 -0.00362 -0.00159 2.06072 R5 2.94045 -0.00034 -0.00112 0.00229 0.00116 2.94161 R6 2.94371 0.00037 -0.00248 0.00761 0.00512 2.94884 R7 2.86367 -0.00105 0.00026 -0.00279 -0.00250 2.86117 R8 2.06231 0.00094 0.00203 -0.00362 -0.00159 2.06072 R9 2.94045 -0.00034 -0.00112 0.00228 0.00116 2.94161 R10 2.94371 0.00037 -0.00248 0.00763 0.00514 2.94885 R11 2.05169 0.00038 0.00028 -0.00005 0.00024 2.05192 R12 2.07024 0.00082 0.00203 -0.00385 -0.00182 2.06842 R13 2.06500 0.00097 0.00182 -0.00298 -0.00116 2.06384 R14 2.94285 -0.00047 -0.00255 0.00589 0.00330 2.94615 R15 2.07024 0.00082 0.00203 -0.00386 -0.00182 2.06842 R16 2.06500 0.00096 0.00182 -0.00298 -0.00116 2.06385 R17 2.06889 0.00066 0.00197 -0.00404 -0.00206 2.06683 R18 2.91460 -0.00042 0.00485 -0.01436 -0.00956 2.90504 R19 2.87002 0.00097 -0.00434 0.01389 0.00955 2.87957 R20 2.06889 0.00066 0.00197 -0.00404 -0.00207 2.06682 R21 2.87002 0.00097 -0.00434 0.01389 0.00955 2.87957 R22 2.26017 0.00291 0.00406 -0.00903 -0.00498 2.25519 R23 2.62880 -0.00022 0.00337 -0.00948 -0.00611 2.62269 R24 2.26016 0.00291 0.00406 -0.00903 -0.00497 2.25519 R25 2.62884 -0.00023 0.00338 -0.00952 -0.00614 2.62270 A1 1.99805 -0.00001 -0.00076 0.00217 0.00140 1.99945 A2 2.11651 0.00022 -0.00212 0.00668 0.00456 2.12107 A3 2.16862 -0.00021 0.00288 -0.00885 -0.00596 2.16266 A4 1.96371 0.00000 -0.00149 0.00482 0.00336 1.96708 A5 1.88673 0.00000 -0.00034 0.00111 0.00077 1.88751 A6 1.88883 0.00010 0.00118 -0.00318 -0.00204 1.88678 A7 1.94521 0.00008 -0.00122 0.00342 0.00217 1.94737 A8 1.91622 -0.00004 0.00061 -0.00220 -0.00157 1.91464 A9 1.85930 -0.00015 0.00146 -0.00463 -0.00314 1.85616 A10 1.96371 0.00000 -0.00149 0.00481 0.00336 1.96707 A11 1.88674 0.00000 -0.00033 0.00110 0.00076 1.88751 A12 1.88883 0.00010 0.00117 -0.00317 -0.00204 1.88679 A13 1.94520 0.00008 -0.00123 0.00344 0.00218 1.94738 A14 1.91622 -0.00004 0.00062 -0.00221 -0.00158 1.91464 A15 1.85929 -0.00015 0.00146 -0.00463 -0.00314 1.85615 A16 1.99805 -0.00001 -0.00077 0.00218 0.00141 1.99946 A17 2.16862 -0.00021 0.00288 -0.00885 -0.00597 2.16266 A18 2.11651 0.00022 -0.00212 0.00667 0.00456 2.12107 A19 1.91123 -0.00003 0.00053 -0.00162 -0.00110 1.91012 A20 1.90165 0.00010 -0.00018 0.00126 0.00108 1.90274 A21 1.91050 0.00008 -0.00009 0.00047 0.00039 1.91089 A22 1.86421 0.00017 -0.00114 0.00490 0.00376 1.86797 A23 1.93830 -0.00010 0.00046 -0.00236 -0.00192 1.93638 A24 1.93713 -0.00021 0.00040 -0.00252 -0.00211 1.93502 A25 1.91050 0.00008 -0.00009 0.00047 0.00040 1.91089 A26 1.91124 -0.00003 0.00053 -0.00164 -0.00112 1.91012 A27 1.90165 0.00010 -0.00018 0.00127 0.00109 1.90273 A28 1.93830 -0.00010 0.00046 -0.00237 -0.00193 1.93637 A29 1.93712 -0.00021 0.00040 -0.00252 -0.00211 1.93501 A30 1.86421 0.00017 -0.00114 0.00491 0.00376 1.86797 A31 1.90878 -0.00006 0.00123 -0.00394 -0.00266 1.90612 A32 1.91520 -0.00002 -0.00126 0.00347 0.00223 1.91743 A33 1.96812 -0.00010 0.00227 -0.00770 -0.00549 1.96263 A34 1.96414 0.00030 -0.00303 0.01328 0.01013 1.97427 A35 1.88545 -0.00026 -0.00106 -0.00071 -0.00184 1.88361 A36 1.82175 0.00015 0.00181 -0.00426 -0.00232 1.81944 A37 1.91520 -0.00002 -0.00126 0.00347 0.00222 1.91742 A38 1.90878 -0.00006 0.00123 -0.00394 -0.00266 1.90612 A39 1.96814 -0.00010 0.00228 -0.00774 -0.00552 1.96262 A40 1.96414 0.00030 -0.00303 0.01328 0.01014 1.97427 A41 1.82175 0.00015 0.00181 -0.00426 -0.00231 1.81944 A42 1.88543 -0.00026 -0.00107 -0.00066 -0.00180 1.88363 A43 2.24325 0.00042 0.00420 -0.00940 -0.00658 2.23668 A44 1.91886 -0.00055 -0.00397 0.01054 0.00562 1.92449 A45 2.12026 0.00020 0.00000 0.00182 0.00040 2.12066 A46 2.24327 0.00042 0.00421 -0.00942 -0.00659 2.23668 A47 1.91886 -0.00055 -0.00397 0.01055 0.00563 1.92449 A48 2.12025 0.00020 0.00000 0.00183 0.00041 2.12066 A49 1.94207 0.00087 0.00481 -0.01040 -0.00514 1.93693 D1 -3.12019 0.00002 -0.00188 0.00544 0.00353 -3.11666 D2 1.00745 -0.00009 0.00089 -0.00292 -0.00204 1.00541 D3 -0.99983 0.00004 -0.00126 0.00357 0.00229 -0.99754 D4 0.02398 0.00004 -0.00130 0.00449 0.00318 0.02716 D5 -2.13156 -0.00007 0.00147 -0.00386 -0.00239 -2.13395 D6 2.14434 0.00006 -0.00068 0.00263 0.00194 2.14629 D7 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 D8 -3.13890 0.00002 0.00066 -0.00113 -0.00046 -3.13936 D9 3.13894 -0.00002 -0.00063 0.00102 0.00039 3.13933 D10 0.00003 0.00000 0.00004 -0.00012 -0.00008 -0.00006 D11 -0.95467 0.00004 -0.00123 0.00376 0.00253 -0.95214 D12 -3.08342 0.00013 -0.00208 0.00744 0.00537 -3.07805 D13 1.16657 -0.00012 -0.00091 0.00175 0.00086 1.16743 D14 -3.12137 -0.00002 0.00168 -0.00536 -0.00371 -3.12508 D15 1.03307 0.00007 0.00082 -0.00168 -0.00087 1.03220 D16 -1.00013 -0.00017 0.00200 -0.00737 -0.00537 -1.00550 D17 1.07192 0.00007 0.00072 -0.00174 -0.00107 1.07086 D18 -1.05683 0.00016 -0.00013 0.00194 0.00178 -1.05505 D19 -3.09002 -0.00008 0.00104 -0.00375 -0.00273 -3.09275 D20 3.11254 0.00029 -0.00282 0.01346 0.01058 3.12312 D21 0.95016 -0.00004 0.00099 -0.00286 -0.00184 0.94832 D22 -1.07249 -0.00015 -0.00182 0.00484 0.00291 -1.06958 D23 -1.02123 0.00032 -0.00351 0.01598 0.01243 -1.00880 D24 3.09957 0.00000 0.00029 -0.00033 0.00001 3.09958 D25 1.07692 -0.00011 -0.00251 0.00736 0.00476 1.08168 D26 1.08735 0.00031 -0.00376 0.01610 0.01228 1.09963 D27 -1.07503 -0.00001 0.00004 -0.00022 -0.00014 -1.07517 D28 -3.09768 -0.00013 -0.00276 0.00747 0.00461 -3.09307 D29 3.12018 -0.00002 0.00190 -0.00549 -0.00356 3.11662 D30 -0.02400 -0.00004 0.00127 -0.00440 -0.00312 -0.02712 D31 -1.00746 0.00009 -0.00087 0.00287 0.00202 -1.00544 D32 2.13154 0.00007 -0.00150 0.00396 0.00246 2.13400 D33 0.99981 -0.00004 0.00128 -0.00361 -0.00231 0.99750 D34 -2.14437 -0.00006 0.00065 -0.00253 -0.00187 -2.14624 D35 3.08337 -0.00013 0.00207 -0.00739 -0.00534 3.07803 D36 -1.16662 0.00012 0.00090 -0.00171 -0.00083 -1.16745 D37 0.95463 -0.00004 0.00122 -0.00373 -0.00250 0.95212 D38 -1.03312 -0.00007 -0.00083 0.00172 0.00089 -1.03222 D39 1.00008 0.00017 -0.00201 0.00740 0.00540 1.00547 D40 3.12132 0.00002 -0.00168 0.00538 0.00373 3.12505 D41 1.05678 -0.00016 0.00012 -0.00190 -0.00175 1.05503 D42 3.08997 0.00008 -0.00105 0.00379 0.00276 3.09273 D43 -1.07197 -0.00007 -0.00072 0.00177 0.00109 -1.07088 D44 -0.95017 0.00004 -0.00100 0.00288 0.00185 -0.94832 D45 -3.11255 -0.00028 0.00280 -0.01343 -0.01057 -3.12312 D46 1.07249 0.00015 0.00181 -0.00484 -0.00292 1.06957 D47 -3.09959 0.00000 -0.00031 0.00037 0.00001 -3.09958 D48 1.02122 -0.00032 0.00349 -0.01595 -0.01241 1.00881 D49 -1.07693 0.00012 0.00250 -0.00735 -0.00476 -1.08168 D50 1.07503 0.00001 -0.00005 0.00024 0.00014 1.07517 D51 -1.08735 -0.00031 0.00375 -0.01608 -0.01228 -1.09963 D52 3.09769 0.00013 0.00276 -0.00749 -0.00463 3.09306 D53 0.00003 0.00000 0.00000 -0.00002 -0.00001 0.00002 D54 2.11247 -0.00005 0.00090 -0.00328 -0.00239 2.11008 D55 -2.09968 -0.00004 0.00003 -0.00031 -0.00029 -2.09997 D56 -2.11238 0.00005 -0.00089 0.00323 0.00234 -2.11004 D57 0.00005 0.00000 0.00001 -0.00004 -0.00003 0.00002 D58 2.07109 0.00001 -0.00086 0.00294 0.00207 2.07316 D59 2.09976 0.00004 -0.00002 0.00026 0.00025 2.10001 D60 -2.07099 -0.00001 0.00088 -0.00300 -0.00212 -2.07311 D61 0.00004 0.00000 0.00001 -0.00003 -0.00002 0.00002 D62 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 D63 2.12969 0.00012 -0.00135 0.00649 0.00518 2.13487 D64 -2.11339 0.00004 -0.00307 0.00979 0.00670 -2.10669 D65 -2.12968 -0.00012 0.00137 -0.00652 -0.00519 -2.13486 D66 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 D67 2.04012 -0.00008 -0.00171 0.00328 0.00151 2.04163 D68 2.11337 -0.00004 0.00307 -0.00975 -0.00666 2.10671 D69 -2.04013 0.00008 0.00171 -0.00325 -0.00148 -2.04161 D70 -0.00002 0.00000 -0.00001 0.00004 0.00004 0.00002 D71 -1.07669 0.00120 0.01285 0.05485 0.06751 -1.00918 D72 2.10821 -0.00067 -0.00729 -0.02449 -0.03189 2.07632 D73 1.03482 0.00089 0.01510 0.04456 0.05950 1.09432 D74 -2.06347 -0.00098 -0.00503 -0.03477 -0.03990 -2.10337 D75 3.12868 0.00118 0.01203 0.05737 0.06913 -3.08538 D76 0.03039 -0.00069 -0.00811 -0.02197 -0.03027 0.00012 D77 1.07666 -0.00120 -0.01282 -0.05486 -0.06748 1.00918 D78 -2.10819 0.00067 0.00729 0.02444 0.03184 -2.07635 D79 -3.12869 -0.00118 -0.01199 -0.05740 -0.06912 3.08537 D80 -0.03036 0.00069 0.00812 0.02190 0.03020 -0.00016 D81 -1.03484 -0.00089 -0.01507 -0.04457 -0.05948 -1.09432 D82 2.06349 0.00098 0.00503 0.03473 0.03985 2.10334 D83 -0.05215 0.00115 0.01389 0.03803 0.05192 -0.00023 D84 3.12916 -0.00058 -0.00453 -0.03440 -0.03953 3.08963 D85 0.05214 -0.00115 -0.01389 -0.03800 -0.05190 0.00025 D86 -3.12913 0.00057 0.00450 0.03439 0.03949 -3.08964 Item Value Threshold Converged? Maximum Force 0.002909 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.081657 0.001800 NO RMS Displacement 0.014134 0.001200 NO Predicted change in Energy=-4.030524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972932 -0.669437 1.463011 2 6 0 1.071373 -1.298738 0.089440 3 6 0 1.071296 1.298808 0.089469 4 6 0 0.972910 0.669468 1.463024 5 1 0 0.910589 -1.275240 2.361979 6 1 0 0.910494 1.275252 2.362001 7 1 0 1.043714 2.388437 0.122772 8 1 0 1.043863 -2.388371 0.122710 9 6 0 2.372199 0.779604 -0.589633 10 1 0 2.431591 1.170906 -1.610131 11 1 0 3.236543 1.168674 -0.047138 12 6 0 2.372253 -0.779434 -0.589637 13 1 0 2.431693 -1.170722 -1.610137 14 1 0 3.236614 -1.168447 -0.047125 15 6 0 -0.116115 -0.768634 -0.773050 16 1 0 -0.051657 -1.198033 -1.776885 17 6 0 -0.116165 0.768649 -0.773033 18 1 0 -0.051736 1.198076 -1.776853 19 6 0 -1.472570 -1.143673 -0.188798 20 8 0 -1.896172 -2.233269 0.051068 21 6 0 -1.472633 1.143583 -0.188746 22 8 0 -1.896300 2.233142 0.051162 23 8 0 -2.194848 -0.000075 0.122124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514071 0.000000 3 C 2.402141 2.597546 0.000000 4 C 1.338905 2.402138 1.514067 0.000000 5 H 1.085830 2.278342 3.437419 2.143337 0.000000 6 H 2.143337 3.437418 2.278336 1.085831 2.550492 7 H 3.339438 3.687430 1.090487 2.180858 4.295847 8 H 2.180866 1.090488 3.687431 3.339440 2.504227 9 C 2.875937 2.544168 1.556631 2.486672 3.882100 10 H 3.867655 3.292093 2.180689 3.438527 4.906602 11 H 3.283769 3.285534 2.173452 2.766556 4.145676 12 C 2.486677 1.556634 2.544163 2.875916 3.330814 13 H 3.438534 2.180692 3.292100 3.867644 4.254691 14 H 2.766547 2.173452 3.285515 3.283723 3.350460 15 C 2.489143 1.560457 2.535390 2.873002 3.337541 16 H 3.438913 2.180483 3.313384 3.877409 4.249950 17 C 2.872997 2.535389 1.560462 2.489150 3.880722 18 H 3.877405 3.313383 2.180484 3.438914 4.916635 19 C 2.988955 2.563808 3.537570 3.463577 3.493311 20 O 3.559622 3.111453 4.613340 4.318695 3.759792 21 C 3.463543 3.537554 2.563801 2.988947 4.246958 22 O 4.318654 4.613321 3.111443 3.559606 5.052449 23 O 3.504405 3.515081 3.515091 3.504424 4.035683 6 7 8 9 10 6 H 0.000000 7 H 2.504212 0.000000 8 H 4.295852 4.776809 0.000000 9 C 3.330824 2.204708 3.508272 0.000000 10 H 4.254698 2.532102 4.194875 1.094560 0.000000 11 H 3.350495 2.514993 4.182017 1.092139 1.758096 12 C 3.882092 3.508269 2.204708 1.559038 2.201989 13 H 4.906599 4.194887 2.532094 2.201985 2.341628 14 H 4.145646 4.181997 2.514998 2.199188 2.926366 15 C 3.880714 3.480632 2.184373 2.936390 3.309580 16 H 4.916629 4.203725 2.495101 3.345996 3.436015 17 C 3.337531 2.184377 3.480631 2.495137 2.711753 18 H 4.249937 2.495105 4.203722 2.731313 2.489066 19 C 4.246972 4.347938 2.824668 4.317628 4.756042 20 O 5.052475 5.477977 2.944995 5.263732 5.751305 21 C 3.493271 2.824661 4.347926 3.882772 4.155003 22 O 3.759737 2.944984 5.477962 4.554500 4.755932 23 O 4.035673 4.024087 4.024079 4.687474 5.076992 11 12 13 14 15 11 H 0.000000 12 C 2.199188 0.000000 13 H 2.926349 1.094559 0.000000 14 H 2.337120 1.092140 1.758098 0.000000 15 C 3.939597 2.495141 2.711773 3.453637 0.000000 16 H 4.405177 2.731322 2.489092 3.715598 1.093719 17 C 3.453635 2.936396 3.309605 3.939595 1.537282 18 H 3.715583 3.346006 3.436047 4.405183 2.209007 19 C 5.248120 3.882784 4.155023 4.711380 1.523804 20 O 6.158540 4.554512 4.755946 5.242993 2.448046 21 C 4.711372 4.317622 4.756062 5.248099 2.416222 22 O 5.242980 5.263724 5.751325 6.158512 3.585951 23 O 5.558294 4.687474 5.077010 5.558284 2.390220 16 17 18 19 20 16 H 0.000000 17 C 2.209008 0.000000 18 H 2.396109 1.093716 0.000000 19 C 2.131659 2.416224 3.166146 0.000000 20 O 2.795596 3.585955 4.303181 1.193395 0.000000 21 C 3.166153 1.523802 2.131667 2.287256 3.411748 22 O 4.303188 2.448044 2.795607 3.411745 4.466410 23 O 3.103966 2.390223 3.103967 1.387867 2.254198 21 22 23 21 C 0.000000 22 O 1.193393 0.000000 23 O 1.387872 2.254201 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 -0.950959 0.669446 1.470147 2 6 0 -1.058208 1.298779 0.097249 3 6 0 -1.058232 -1.298768 0.097227 4 6 0 -0.950989 -0.669459 1.470132 5 1 0 -0.882812 1.275229 2.368707 6 1 0 -0.882817 -1.275263 2.368678 7 1 0 -1.030479 -2.388399 0.130330 8 1 0 -1.030442 2.388410 0.130363 9 6 0 -2.363455 -0.779499 -0.573484 10 1 0 -2.429425 -1.170779 -1.593587 11 1 0 -3.224308 -1.168547 -0.025449 12 6 0 -2.363449 0.779539 -0.573457 13 1 0 -2.429436 1.170849 -1.593546 14 1 0 -3.224288 1.168574 -0.025389 15 6 0 0.123687 0.768645 -0.772871 16 1 0 0.052791 1.198067 -1.776262 17 6 0 0.123678 -0.768637 -0.772884 18 1 0 0.052777 -1.198042 -1.776278 19 6 0 1.483887 1.143620 -0.197348 20 8 0 1.909065 2.233194 0.039810 21 6 0 1.483861 -1.143636 -0.197341 22 8 0 1.909020 -2.233216 0.039816 23 8 0 2.208105 -0.000012 0.108900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2879415 0.8959683 0.6650608 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.9991795822 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.55D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\4_endo_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000003 -0.003078 0.000005 Ang= -0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.757899467 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000428954 -0.000313418 -0.000549260 2 6 -0.000576989 0.002219978 0.000574755 3 6 -0.000577025 -0.002220651 0.000572620 4 6 0.000421179 0.000313521 -0.000546748 5 1 -0.000038753 -0.000394433 0.000055768 6 1 -0.000036360 0.000394085 0.000055691 7 1 0.000017650 0.001348694 0.000057227 8 1 0.000017618 -0.001348055 0.000057863 9 6 -0.001837775 -0.001647081 0.000775624 10 1 0.000161987 0.000434732 -0.001315836 11 1 0.001029968 0.000418870 0.000682718 12 6 -0.001838457 0.001647213 0.000776060 13 1 0.000162038 -0.000435482 -0.001316078 14 1 0.001029372 -0.000418712 0.000682122 15 6 -0.001681439 0.000276620 -0.000347402 16 1 0.000259447 -0.000298612 -0.001427378 17 6 -0.001678859 -0.000277463 -0.000341280 18 1 0.000258456 0.000299617 -0.001428543 19 6 0.006474802 0.002977544 0.003829042 20 8 -0.004228421 -0.007516205 -0.000481228 21 6 0.006472548 -0.002980737 0.003824531 22 8 -0.004229440 0.007517882 -0.000479116 23 8 -0.000010501 0.000002093 -0.003711152 ------------------------------------------------------------------- Cartesian Forces: Max 0.007517882 RMS 0.002224004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008267299 RMS 0.001157433 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 1 2 4 3 DE= 1.63D-04 DEPred=-4.03D-04 R=-4.05D-01 Trust test=-4.05D-01 RLast= 2.10D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.58802. Iteration 1 RMS(Cart)= 0.00835071 RMS(Int)= 0.00017079 Iteration 2 RMS(Cart)= 0.00013853 RMS(Int)= 0.00006996 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86118 -0.00049 0.00147 0.00000 0.00146 2.86264 R2 2.53016 0.00067 -0.00060 0.00000 -0.00062 2.52955 R3 2.05192 0.00027 -0.00014 0.00000 -0.00014 2.05178 R4 2.06072 0.00135 0.00093 0.00000 0.00093 2.06166 R5 2.94161 -0.00070 -0.00068 0.00000 -0.00068 2.94093 R6 2.94884 -0.00064 -0.00301 0.00000 -0.00301 2.94583 R7 2.86117 -0.00049 0.00147 0.00000 0.00147 2.86264 R8 2.06072 0.00135 0.00093 0.00000 0.00093 2.06166 R9 2.94161 -0.00070 -0.00068 0.00000 -0.00068 2.94093 R10 2.94885 -0.00064 -0.00302 0.00000 -0.00302 2.94583 R11 2.05192 0.00027 -0.00014 0.00000 -0.00014 2.05178 R12 2.06842 0.00139 0.00107 0.00000 0.00107 2.06949 R13 2.06384 0.00131 0.00068 0.00000 0.00068 2.06452 R14 2.94615 -0.00108 -0.00194 0.00000 -0.00193 2.94422 R15 2.06842 0.00139 0.00107 0.00000 0.00107 2.06949 R16 2.06385 0.00131 0.00068 0.00000 0.00068 2.06453 R17 2.06683 0.00145 0.00121 0.00000 0.00121 2.06804 R18 2.90504 0.00139 0.00562 0.00000 0.00562 2.91067 R19 2.87957 -0.00096 -0.00562 0.00000 -0.00562 2.87395 R20 2.06682 0.00145 0.00122 0.00000 0.00122 2.06804 R21 2.87957 -0.00096 -0.00562 0.00000 -0.00562 2.87395 R22 2.25519 0.00826 0.00293 0.00000 0.00293 2.25812 R23 2.62269 0.00175 0.00359 0.00000 0.00359 2.62628 R24 2.25519 0.00827 0.00293 0.00000 0.00293 2.25811 R25 2.62270 0.00175 0.00361 0.00000 0.00361 2.62631 A1 1.99945 -0.00010 -0.00082 0.00000 -0.00082 1.99863 A2 2.12107 -0.00025 -0.00268 0.00000 -0.00269 2.11839 A3 2.16266 0.00035 0.00351 0.00000 0.00350 2.16616 A4 1.96708 0.00005 -0.00198 0.00000 -0.00198 1.96510 A5 1.88751 -0.00020 -0.00045 0.00000 -0.00045 1.88705 A6 1.88678 0.00030 0.00120 0.00000 0.00121 1.88799 A7 1.94737 -0.00001 -0.00127 0.00000 -0.00126 1.94611 A8 1.91464 -0.00011 0.00093 0.00000 0.00092 1.91557 A9 1.85616 -0.00003 0.00185 0.00000 0.00184 1.85800 A10 1.96707 0.00005 -0.00197 0.00000 -0.00198 1.96509 A11 1.88751 -0.00020 -0.00045 0.00000 -0.00045 1.88706 A12 1.88679 0.00030 0.00120 0.00000 0.00121 1.88800 A13 1.94738 -0.00001 -0.00128 0.00000 -0.00127 1.94610 A14 1.91464 -0.00011 0.00093 0.00000 0.00093 1.91557 A15 1.85615 -0.00003 0.00185 0.00000 0.00184 1.85799 A16 1.99946 -0.00010 -0.00083 0.00000 -0.00083 1.99863 A17 2.16266 0.00035 0.00351 0.00000 0.00351 2.16616 A18 2.12107 -0.00025 -0.00268 0.00000 -0.00268 2.11839 A19 1.91012 0.00002 0.00065 0.00000 0.00065 1.91077 A20 1.90274 -0.00009 -0.00064 0.00000 -0.00064 1.90210 A21 1.91089 0.00024 -0.00023 0.00000 -0.00023 1.91066 A22 1.86797 0.00004 -0.00221 0.00000 -0.00221 1.86576 A23 1.93638 -0.00012 0.00113 0.00000 0.00114 1.93751 A24 1.93502 -0.00009 0.00124 0.00000 0.00124 1.93625 A25 1.91089 0.00024 -0.00023 0.00000 -0.00024 1.91066 A26 1.91012 0.00002 0.00066 0.00000 0.00066 1.91078 A27 1.90273 -0.00010 -0.00064 0.00000 -0.00064 1.90210 A28 1.93637 -0.00012 0.00113 0.00000 0.00114 1.93751 A29 1.93501 -0.00009 0.00124 0.00000 0.00124 1.93625 A30 1.86797 0.00004 -0.00221 0.00000 -0.00221 1.86576 A31 1.90612 0.00046 0.00156 0.00000 0.00156 1.90768 A32 1.91743 -0.00022 -0.00131 0.00000 -0.00131 1.91611 A33 1.96263 -0.00085 0.00323 0.00000 0.00325 1.96588 A34 1.97427 -0.00040 -0.00596 0.00000 -0.00594 1.96833 A35 1.88361 -0.00004 0.00108 0.00000 0.00110 1.88471 A36 1.81944 0.00101 0.00136 0.00000 0.00133 1.82077 A37 1.91742 -0.00022 -0.00131 0.00000 -0.00131 1.91611 A38 1.90612 0.00046 0.00157 0.00000 0.00156 1.90768 A39 1.96262 -0.00085 0.00325 0.00000 0.00327 1.96588 A40 1.97427 -0.00040 -0.00596 0.00000 -0.00594 1.96833 A41 1.81944 0.00101 0.00136 0.00000 0.00133 1.82076 A42 1.88363 -0.00004 0.00106 0.00000 0.00108 1.88471 A43 2.23668 0.00162 0.00387 0.00000 0.00425 2.24093 A44 1.92449 -0.00226 -0.00331 0.00000 -0.00304 1.92145 A45 2.12066 0.00074 -0.00024 0.00000 0.00015 2.12081 A46 2.23668 0.00162 0.00388 0.00000 0.00426 2.24094 A47 1.92449 -0.00226 -0.00331 0.00000 -0.00304 1.92144 A48 2.12066 0.00074 -0.00024 0.00000 0.00014 2.12080 A49 1.93693 0.00249 0.00302 0.00000 0.00291 1.93984 D1 -3.11666 -0.00021 -0.00207 0.00000 -0.00207 -3.11873 D2 1.00541 -0.00009 0.00120 0.00000 0.00120 1.00661 D3 -0.99754 -0.00011 -0.00135 0.00000 -0.00134 -0.99888 D4 0.02716 -0.00013 -0.00187 0.00000 -0.00187 0.02529 D5 -2.13395 -0.00001 0.00141 0.00000 0.00140 -2.13255 D6 2.14629 -0.00003 -0.00114 0.00000 -0.00114 2.14515 D7 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 D8 -3.13936 0.00009 0.00027 0.00000 0.00027 -3.13910 D9 3.13933 -0.00009 -0.00023 0.00000 -0.00022 3.13910 D10 -0.00006 0.00000 0.00005 0.00000 0.00005 -0.00001 D11 -0.95214 -0.00010 -0.00149 0.00000 -0.00148 -0.95363 D12 -3.07805 -0.00012 -0.00316 0.00000 -0.00316 -3.08121 D13 1.16743 -0.00012 -0.00051 0.00000 -0.00051 1.16692 D14 -3.12508 -0.00001 0.00218 0.00000 0.00219 -3.12289 D15 1.03220 -0.00003 0.00051 0.00000 0.00051 1.03271 D16 -1.00550 -0.00004 0.00316 0.00000 0.00316 -1.00234 D17 1.07086 0.00015 0.00063 0.00000 0.00063 1.07149 D18 -1.05505 0.00013 -0.00104 0.00000 -0.00104 -1.05609 D19 -3.09275 0.00012 0.00161 0.00000 0.00161 -3.09115 D20 3.12312 -0.00027 -0.00622 0.00000 -0.00621 3.11691 D21 0.94832 0.00006 0.00108 0.00000 0.00107 0.94940 D22 -1.06958 -0.00055 -0.00171 0.00000 -0.00169 -1.07127 D23 -1.00880 -0.00009 -0.00731 0.00000 -0.00730 -1.01610 D24 3.09958 0.00024 -0.00001 0.00000 -0.00002 3.09957 D25 1.08168 -0.00037 -0.00280 0.00000 -0.00278 1.07891 D26 1.09963 -0.00018 -0.00722 0.00000 -0.00721 1.09242 D27 -1.07517 0.00015 0.00008 0.00000 0.00007 -1.07509 D28 -3.09307 -0.00046 -0.00271 0.00000 -0.00269 -3.09576 D29 3.11662 0.00021 0.00209 0.00000 0.00209 3.11871 D30 -0.02712 0.00013 0.00183 0.00000 0.00183 -0.02528 D31 -1.00544 0.00009 -0.00119 0.00000 -0.00119 -1.00663 D32 2.13400 0.00001 -0.00145 0.00000 -0.00144 2.13256 D33 0.99750 0.00012 0.00136 0.00000 0.00135 0.99885 D34 -2.14624 0.00003 0.00110 0.00000 0.00110 -2.14515 D35 3.07803 0.00012 0.00314 0.00000 0.00314 3.08117 D36 -1.16745 0.00012 0.00049 0.00000 0.00049 -1.16696 D37 0.95212 0.00010 0.00147 0.00000 0.00147 0.95359 D38 -1.03222 0.00003 -0.00053 0.00000 -0.00053 -1.03275 D39 1.00547 0.00004 -0.00317 0.00000 -0.00318 1.00230 D40 3.12505 0.00001 -0.00219 0.00000 -0.00220 3.12285 D41 1.05503 -0.00013 0.00103 0.00000 0.00102 1.05605 D42 3.09273 -0.00012 -0.00162 0.00000 -0.00163 3.09110 D43 -1.07088 -0.00015 -0.00064 0.00000 -0.00065 -1.07153 D44 -0.94832 -0.00006 -0.00109 0.00000 -0.00108 -0.94940 D45 -3.12312 0.00027 0.00622 0.00000 0.00620 -3.11691 D46 1.06957 0.00055 0.00172 0.00000 0.00169 1.07127 D47 -3.09958 -0.00024 -0.00001 0.00000 0.00000 -3.09957 D48 1.00881 0.00009 0.00730 0.00000 0.00729 1.01610 D49 -1.08168 0.00037 0.00280 0.00000 0.00278 -1.07891 D50 1.07517 -0.00015 -0.00008 0.00000 -0.00008 1.07509 D51 -1.09963 0.00018 0.00722 0.00000 0.00721 -1.09242 D52 3.09306 0.00046 0.00272 0.00000 0.00270 3.09576 D53 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 D54 2.11008 0.00010 0.00140 0.00000 0.00140 2.11148 D55 -2.09997 0.00002 0.00017 0.00000 0.00017 -2.09980 D56 -2.11004 -0.00010 -0.00138 0.00000 -0.00138 -2.11142 D57 0.00002 0.00000 0.00002 0.00000 0.00002 0.00004 D58 2.07316 -0.00008 -0.00122 0.00000 -0.00122 2.07194 D59 2.10001 -0.00002 -0.00015 0.00000 -0.00015 2.09986 D60 -2.07311 0.00008 0.00125 0.00000 0.00125 -2.07187 D61 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D63 2.13487 0.00016 -0.00304 0.00000 -0.00305 2.13181 D64 -2.10669 0.00054 -0.00394 0.00000 -0.00394 -2.11063 D65 -2.13486 -0.00016 0.00305 0.00000 0.00306 -2.13180 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 2.04163 0.00037 -0.00089 0.00000 -0.00088 2.04075 D68 2.10671 -0.00054 0.00392 0.00000 0.00392 2.11063 D69 -2.04161 -0.00037 0.00087 0.00000 0.00086 -2.04075 D70 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 D71 -1.00918 -0.00132 -0.03970 0.00000 -0.03967 -1.04885 D72 2.07632 0.00072 0.01875 0.00000 0.01877 2.09509 D73 1.09432 -0.00129 -0.03499 0.00000 -0.03496 1.05936 D74 -2.10337 0.00075 0.02346 0.00000 0.02348 -2.07989 D75 -3.08538 -0.00124 -0.04065 0.00000 -0.04061 -3.12598 D76 0.00012 0.00080 0.01780 0.00000 0.01783 0.01796 D77 1.00918 0.00132 0.03968 0.00000 0.03966 1.04884 D78 -2.07635 -0.00072 -0.01873 0.00000 -0.01874 -2.09509 D79 3.08537 0.00124 0.04064 0.00000 0.04060 3.12597 D80 -0.00016 -0.00080 -0.01776 0.00000 -0.01779 -0.01795 D81 -1.09432 0.00129 0.03497 0.00000 0.03495 -1.05937 D82 2.10334 -0.00075 -0.02343 0.00000 -0.02345 2.07989 D83 -0.00023 -0.00137 -0.03053 0.00000 -0.03054 -0.03077 D84 3.08963 0.00055 0.02325 0.00000 0.02335 3.11298 D85 0.00025 0.00137 0.03052 0.00000 0.03052 0.03077 D86 -3.08964 -0.00055 -0.02322 0.00000 -0.02333 -3.11296 Item Value Threshold Converged? Maximum Force 0.008267 0.000450 NO RMS Force 0.001157 0.000300 NO Maximum Displacement 0.047889 0.001800 NO RMS Displacement 0.008331 0.001200 NO Predicted change in Energy=-1.574132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.980470 -0.669275 1.467675 2 6 0 1.072923 -1.297763 0.092464 3 6 0 1.072846 1.297832 0.092498 4 6 0 0.980443 0.669303 1.467693 5 1 0 0.922441 -1.278196 2.364736 6 1 0 0.922381 1.278198 2.364769 7 1 0 1.047386 2.387959 0.127358 8 1 0 1.047524 -2.387893 0.127291 9 6 0 2.371456 0.779091 -0.590514 10 1 0 2.429117 1.171755 -1.611197 11 1 0 3.237260 1.169557 -0.050632 12 6 0 2.371513 -0.778924 -0.590515 13 1 0 2.429242 -1.171579 -1.611197 14 1 0 3.237330 -1.169324 -0.050602 15 6 0 -0.117707 -0.770119 -0.764302 16 1 0 -0.054416 -1.193783 -1.771342 17 6 0 -0.117756 0.770140 -0.764278 18 1 0 -0.054496 1.193839 -1.771304 19 6 0 -1.470769 -1.146385 -0.180715 20 8 0 -1.912541 -2.237303 0.025743 21 6 0 -1.470843 1.146299 -0.180684 22 8 0 -1.912691 2.237175 0.025821 23 8 0 -2.201249 -0.000078 0.108829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514844 0.000000 3 C 2.401908 2.595596 0.000000 4 C 1.338578 2.401907 1.514843 0.000000 5 H 1.085757 2.277334 3.438257 2.144948 0.000000 6 H 2.144948 3.438257 2.277332 1.085758 2.556394 7 H 3.338804 3.685976 1.090981 2.180541 4.296762 8 H 2.180544 1.090982 3.685977 3.338806 2.500646 9 C 2.875544 2.542827 1.556273 2.486601 3.881440 10 H 3.868776 3.292452 2.181271 3.439575 4.907176 11 H 3.283239 3.285194 2.172931 2.765644 4.145345 12 C 2.486598 1.556274 2.542825 2.875527 3.329053 13 H 3.439579 2.181280 3.292473 3.868776 4.253217 14 H 2.765616 2.172929 3.285168 3.283185 3.347301 15 C 2.489555 1.558863 2.535339 2.873964 3.336304 16 H 3.440542 2.180706 3.309496 3.877289 4.250708 17 C 2.873958 2.535339 1.558864 2.489559 3.881806 18 H 3.877285 3.309499 2.180705 3.440543 4.916522 19 C 2.992223 2.562793 3.538194 3.467335 3.496304 20 O 3.592686 3.130525 4.627545 4.347061 3.798407 21 C 3.467324 3.538191 2.562800 2.992236 4.252663 22 O 4.347043 4.627540 3.130534 3.592694 5.085895 23 O 3.523866 3.521996 3.522008 3.523883 4.059574 6 7 8 9 10 6 H 0.000000 7 H 2.500641 0.000000 8 H 4.296765 4.775852 0.000000 9 C 3.329058 2.203850 3.506826 0.000000 10 H 4.253221 2.531977 4.195501 1.095127 0.000000 11 H 3.347332 2.512316 4.181154 1.092499 1.757402 12 C 3.881422 3.506822 2.203855 1.558015 2.202330 13 H 4.907172 4.195522 2.531976 2.202327 2.343334 14 H 4.145283 4.181122 2.512331 2.199446 2.927339 15 C 3.881813 3.482234 2.184009 2.937036 3.312766 16 H 4.916527 4.200941 2.498996 3.342370 3.433562 17 C 3.336307 2.184012 3.482232 2.495285 2.713877 18 H 4.250707 2.498997 4.200942 2.729747 2.488866 19 C 4.252676 4.350586 2.824537 4.317184 4.757012 20 O 5.085919 5.492226 2.965633 5.275513 5.757712 21 C 3.496319 2.824551 4.350579 3.881502 4.154119 22 O 3.798414 2.965654 5.492215 4.567252 4.760909 23 O 4.059596 4.031960 4.031939 4.691036 5.076611 11 12 13 14 15 11 H 0.000000 12 C 2.199447 0.000000 13 H 2.927315 1.095126 0.000000 14 H 2.338881 1.092501 1.757403 0.000000 15 C 3.940491 2.495294 2.713918 3.453260 0.000000 16 H 4.402425 2.729760 2.488914 3.714450 1.094361 17 C 3.453253 2.937048 3.312814 3.940489 1.540259 18 H 3.714426 3.342390 3.433626 4.402439 2.207981 19 C 5.248432 3.881506 4.154154 4.709952 1.520831 20 O 6.175191 4.567249 4.760927 5.259999 2.449129 21 C 4.709956 4.317192 4.757057 5.248421 2.417488 22 O 5.260005 5.275522 5.757762 6.175176 3.590276 23 O 5.565147 4.691038 5.076647 5.565132 2.386728 16 17 18 19 20 16 H 0.000000 17 C 2.207981 0.000000 18 H 2.387621 1.094360 0.000000 19 C 2.130351 2.417490 3.164245 0.000000 20 O 2.787666 3.590279 4.295864 1.194944 0.000000 21 C 3.164245 1.520830 2.130346 2.292684 3.418549 22 O 4.295865 2.449131 2.787669 3.418542 4.474478 23 O 3.093358 2.386733 3.093362 1.389768 2.257306 21 22 23 21 C 0.000000 22 O 1.194941 0.000000 23 O 1.389782 2.257313 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 -0.969083 0.669287 1.471476 2 6 0 -1.062319 1.297798 0.096328 3 6 0 -1.062330 -1.297797 0.096324 4 6 0 -0.969102 -0.669291 1.471474 5 1 0 -0.910508 1.278192 2.368512 6 1 0 -0.910535 -1.278201 2.368507 7 1 0 -1.036886 -2.387925 0.131152 8 1 0 -1.036863 2.387927 0.131157 9 6 0 -2.361321 -0.779002 -0.585922 10 1 0 -2.419593 -1.171648 -1.606576 11 1 0 -3.226823 -1.169446 -0.045539 12 6 0 -2.361326 0.779013 -0.585899 13 1 0 -2.419638 1.171686 -1.606541 14 1 0 -3.226814 1.169434 -0.045474 15 6 0 0.127792 0.770127 -0.761141 16 1 0 0.063926 1.193808 -1.768138 17 6 0 0.127789 -0.770132 -0.761141 18 1 0 0.063926 -1.193814 -1.768136 19 6 0 1.481207 1.146338 -0.178340 20 8 0 1.923138 2.237238 0.027876 21 6 0 1.481204 -1.146346 -0.178343 22 8 0 1.923136 -2.237240 0.027887 23 8 0 2.211818 0.000003 0.110759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2861904 0.8919698 0.6621134 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.2451060355 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.49D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Lowest energy guess from the checkpoint file: "H:\Y3C Physical\DAlder\4_endo_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 -0.001274 0.000002 Ang= -0.15 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000002 0.001804 -0.000003 Ang= 0.21 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.758222114 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193673 -0.000805725 -0.001023153 2 6 0.000028903 0.001536622 0.000911795 3 6 0.000029230 -0.001536411 0.000911900 4 6 0.000190818 0.000805803 -0.001022819 5 1 -0.000009815 -0.000185981 0.000278338 6 1 -0.000009710 0.000185823 0.000278237 7 1 -0.000031176 0.001107483 -0.000039776 8 1 -0.000030670 -0.001107014 -0.000039544 9 6 -0.001320612 -0.001001618 0.000536810 10 1 -0.000034151 0.000220758 -0.001051847 11 1 0.000900293 0.000192346 0.000647250 12 6 -0.001320206 0.001001342 0.000537363 13 1 -0.000034682 -0.000221310 -0.001051974 14 1 0.000899504 -0.000192152 0.000646630 15 6 0.000258836 0.001651113 0.000706996 16 1 -0.000139057 -0.000624427 -0.000809784 17 6 0.000257954 -0.001651145 0.000707237 18 1 -0.000138616 0.000624543 -0.000810532 19 6 0.001316562 0.002056886 -0.001263995 20 8 -0.001913790 -0.004527181 0.001177918 21 6 0.001315782 -0.002062642 -0.001260219 22 8 -0.001914937 0.004528545 0.001177344 23 8 0.001505867 0.000004342 -0.000144175 ------------------------------------------------------------------- Cartesian Forces: Max 0.004528545 RMS 0.001208031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005044192 RMS 0.000678590 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 ITU= 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00416 0.00620 0.00866 0.01143 0.01270 Eigenvalues --- 0.01711 0.01914 0.02015 0.02644 0.03116 Eigenvalues --- 0.03726 0.03819 0.04191 0.04475 0.04630 Eigenvalues --- 0.04856 0.04930 0.05012 0.05055 0.05520 Eigenvalues --- 0.05720 0.06299 0.07510 0.07802 0.07814 Eigenvalues --- 0.08171 0.08196 0.08845 0.09325 0.10557 Eigenvalues --- 0.12147 0.15497 0.16000 0.16317 0.18690 Eigenvalues --- 0.21582 0.23568 0.24753 0.25000 0.26661 Eigenvalues --- 0.27016 0.27269 0.28914 0.28967 0.29069 Eigenvalues --- 0.29850 0.30527 0.31414 0.31432 0.31547 Eigenvalues --- 0.31638 0.31640 0.31665 0.31715 0.31754 Eigenvalues --- 0.32569 0.34394 0.34434 0.41762 0.44672 Eigenvalues --- 0.50502 0.95469 1.01316 RFO step: Lambda=-1.26024146D-04 EMin= 4.15775043D-03 Quartic linear search produced a step of 0.01201. Iteration 1 RMS(Cart)= 0.00193733 RMS(Int)= 0.00000468 Iteration 2 RMS(Cart)= 0.00000394 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86264 -0.00082 -0.00001 -0.00230 -0.00232 2.86032 R2 2.52955 0.00067 0.00000 0.00100 0.00101 2.53055 R3 2.05178 0.00034 0.00000 0.00091 0.00091 2.05270 R4 2.06166 0.00111 -0.00001 0.00321 0.00320 2.06486 R5 2.94093 -0.00049 0.00001 -0.00165 -0.00164 2.93929 R6 2.94583 -0.00005 0.00003 -0.00051 -0.00048 2.94534 R7 2.86264 -0.00082 -0.00001 -0.00230 -0.00232 2.86032 R8 2.06166 0.00111 -0.00001 0.00321 0.00320 2.06486 R9 2.94093 -0.00049 0.00001 -0.00164 -0.00163 2.93929 R10 2.94583 -0.00005 0.00003 -0.00051 -0.00048 2.94534 R11 2.05178 0.00034 0.00000 0.00091 0.00091 2.05270 R12 2.06949 0.00105 -0.00001 0.00303 0.00302 2.07251 R13 2.06452 0.00111 -0.00001 0.00322 0.00322 2.06774 R14 2.94422 -0.00072 0.00002 -0.00230 -0.00228 2.94194 R15 2.06949 0.00105 -0.00001 0.00303 0.00303 2.07251 R16 2.06453 0.00111 -0.00001 0.00322 0.00321 2.06774 R17 2.06804 0.00098 -0.00001 0.00296 0.00295 2.07099 R18 2.91067 0.00031 -0.00005 0.00029 0.00025 2.91091 R19 2.87395 0.00012 0.00005 0.00015 0.00020 2.87415 R20 2.06804 0.00098 -0.00001 0.00296 0.00295 2.07099 R21 2.87395 0.00012 0.00005 0.00015 0.00020 2.87415 R22 2.25812 0.00504 -0.00002 0.00460 0.00458 2.26270 R23 2.62628 0.00055 -0.00003 0.00126 0.00123 2.62751 R24 2.25811 0.00504 -0.00002 0.00460 0.00458 2.26269 R25 2.62631 0.00054 -0.00003 0.00125 0.00122 2.62753 A1 1.99863 -0.00005 0.00001 -0.00002 -0.00002 1.99861 A2 2.11839 0.00003 0.00002 -0.00017 -0.00015 2.11824 A3 2.16616 0.00002 -0.00003 0.00019 0.00016 2.16633 A4 1.96510 0.00002 0.00002 0.00052 0.00053 1.96563 A5 1.88705 -0.00008 0.00000 -0.00030 -0.00030 1.88675 A6 1.88799 0.00018 -0.00001 0.00112 0.00111 1.88911 A7 1.94611 0.00005 0.00001 0.00002 0.00003 1.94613 A8 1.91557 -0.00006 -0.00001 -0.00027 -0.00028 1.91528 A9 1.85800 -0.00010 -0.00002 -0.00114 -0.00115 1.85685 A10 1.96509 0.00002 0.00002 0.00052 0.00053 1.96563 A11 1.88706 -0.00008 0.00000 -0.00030 -0.00030 1.88676 A12 1.88800 0.00018 -0.00001 0.00112 0.00111 1.88910 A13 1.94610 0.00005 0.00001 0.00002 0.00003 1.94613 A14 1.91557 -0.00007 -0.00001 -0.00028 -0.00029 1.91528 A15 1.85799 -0.00010 -0.00002 -0.00113 -0.00115 1.85684 A16 1.99863 -0.00005 0.00001 -0.00002 -0.00002 1.99861 A17 2.16616 0.00002 -0.00003 0.00019 0.00016 2.16633 A18 2.11839 0.00003 0.00002 -0.00017 -0.00014 2.11824 A19 1.91077 -0.00001 -0.00001 0.00028 0.00027 1.91104 A20 1.90210 0.00002 0.00001 0.00032 0.00032 1.90242 A21 1.91066 0.00014 0.00000 0.00043 0.00043 1.91108 A22 1.86576 0.00012 0.00002 0.00132 0.00134 1.86710 A23 1.93751 -0.00011 -0.00001 -0.00094 -0.00095 1.93657 A24 1.93625 -0.00016 -0.00001 -0.00137 -0.00138 1.93488 A25 1.91066 0.00014 0.00000 0.00043 0.00043 1.91108 A26 1.91078 -0.00001 -0.00001 0.00027 0.00027 1.91105 A27 1.90210 0.00002 0.00001 0.00032 0.00032 1.90242 A28 1.93751 -0.00011 -0.00001 -0.00093 -0.00094 1.93657 A29 1.93625 -0.00016 -0.00001 -0.00136 -0.00138 1.93488 A30 1.86576 0.00012 0.00002 0.00132 0.00134 1.86710 A31 1.90768 0.00016 -0.00001 0.00028 0.00027 1.90794 A32 1.91611 -0.00010 0.00001 -0.00018 -0.00017 1.91595 A33 1.96588 -0.00041 -0.00003 -0.00219 -0.00221 1.96366 A34 1.96833 0.00001 0.00005 0.00179 0.00184 1.97018 A35 1.88471 -0.00017 -0.00001 -0.00135 -0.00136 1.88335 A36 1.82077 0.00051 -0.00001 0.00163 0.00162 1.82239 A37 1.91611 -0.00010 0.00001 -0.00018 -0.00017 1.91595 A38 1.90768 0.00016 -0.00001 0.00028 0.00027 1.90794 A39 1.96588 -0.00041 -0.00003 -0.00219 -0.00222 1.96366 A40 1.96833 0.00001 0.00005 0.00179 0.00184 1.97018 A41 1.82076 0.00051 -0.00001 0.00163 0.00162 1.82239 A42 1.88471 -0.00017 -0.00001 -0.00134 -0.00135 1.88335 A43 2.24093 0.00084 -0.00003 0.00350 0.00347 2.24439 A44 1.92145 -0.00129 0.00003 -0.00406 -0.00404 1.91741 A45 2.12081 0.00044 0.00001 0.00057 0.00057 2.12137 A46 2.24094 0.00084 -0.00003 0.00350 0.00347 2.24440 A47 1.92144 -0.00128 0.00003 -0.00406 -0.00404 1.91741 A48 2.12080 0.00044 0.00001 0.00057 0.00057 2.12137 A49 1.93984 0.00155 -0.00003 0.00498 0.00496 1.94480 D1 -3.11873 -0.00008 0.00002 -0.00015 -0.00013 -3.11886 D2 1.00661 -0.00009 -0.00001 -0.00030 -0.00031 1.00630 D3 -0.99888 -0.00002 0.00001 0.00061 0.00062 -0.99825 D4 0.02529 -0.00003 0.00002 -0.00024 -0.00022 0.02507 D5 -2.13255 -0.00004 -0.00001 -0.00039 -0.00040 -2.13295 D6 2.14515 0.00002 0.00001 0.00052 0.00053 2.14568 D7 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -3.13910 0.00005 0.00000 -0.00009 -0.00009 -3.13918 D9 3.13910 -0.00005 0.00000 0.00008 0.00008 3.13918 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95363 -0.00002 0.00001 0.00005 0.00007 -0.95356 D12 -3.08121 0.00003 0.00003 0.00076 0.00079 -3.08042 D13 1.16692 -0.00012 0.00000 -0.00116 -0.00116 1.16576 D14 -3.12289 -0.00002 -0.00002 -0.00040 -0.00042 -3.12331 D15 1.03271 0.00003 0.00000 0.00031 0.00031 1.03302 D16 -1.00234 -0.00012 -0.00003 -0.00161 -0.00164 -1.00398 D17 1.07149 0.00010 -0.00001 0.00063 0.00063 1.07212 D18 -1.05609 0.00015 0.00001 0.00134 0.00135 -1.05474 D19 -3.09115 0.00000 -0.00001 -0.00058 -0.00060 -3.09174 D20 3.11691 0.00005 0.00005 0.00170 0.00176 3.11867 D21 0.94940 0.00000 -0.00001 -0.00062 -0.00063 0.94877 D22 -1.07127 -0.00032 0.00001 -0.00122 -0.00120 -1.07247 D23 -1.01610 0.00015 0.00006 0.00289 0.00296 -1.01315 D24 3.09957 0.00010 0.00000 0.00057 0.00057 3.10014 D25 1.07891 -0.00022 0.00002 -0.00003 0.00000 1.07890 D26 1.09242 0.00011 0.00006 0.00208 0.00215 1.09457 D27 -1.07509 0.00006 0.00000 -0.00024 -0.00024 -1.07533 D28 -3.09576 -0.00026 0.00002 -0.00083 -0.00081 -3.09657 D29 3.11871 0.00008 -0.00002 0.00016 0.00015 3.11886 D30 -0.02528 0.00003 -0.00002 0.00023 0.00022 -0.02507 D31 -1.00663 0.00009 0.00001 0.00032 0.00033 -1.00630 D32 2.13256 0.00004 0.00001 0.00039 0.00040 2.13296 D33 0.99885 0.00002 -0.00001 -0.00059 -0.00060 0.99825 D34 -2.14515 -0.00002 -0.00001 -0.00052 -0.00053 -2.14567 D35 3.08117 -0.00003 -0.00003 -0.00075 -0.00078 3.08040 D36 -1.16696 0.00012 0.00000 0.00117 0.00117 -1.16579 D37 0.95359 0.00002 -0.00001 -0.00004 -0.00005 0.95354 D38 -1.03275 -0.00003 0.00000 -0.00030 -0.00029 -1.03304 D39 1.00230 0.00012 0.00003 0.00163 0.00166 1.00395 D40 3.12285 0.00002 0.00002 0.00041 0.00043 3.12329 D41 1.05605 -0.00015 -0.00001 -0.00132 -0.00133 1.05472 D42 3.09110 0.00000 0.00001 0.00060 0.00061 3.09172 D43 -1.07153 -0.00010 0.00001 -0.00061 -0.00061 -1.07214 D44 -0.94940 0.00000 0.00001 0.00061 0.00062 -0.94878 D45 -3.11691 -0.00005 -0.00005 -0.00171 -0.00177 -3.11868 D46 1.07127 0.00032 -0.00001 0.00120 0.00119 1.07246 D47 -3.09957 -0.00010 0.00000 -0.00058 -0.00058 -3.10015 D48 1.01610 -0.00015 -0.00006 -0.00290 -0.00296 1.01314 D49 -1.07891 0.00022 -0.00002 0.00002 -0.00001 -1.07891 D50 1.07509 -0.00006 0.00000 0.00023 0.00023 1.07532 D51 -1.09242 -0.00011 -0.00006 -0.00209 -0.00216 -1.09458 D52 3.09576 0.00026 -0.00002 0.00082 0.00080 3.09656 D53 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D54 2.11148 0.00001 -0.00001 0.00001 0.00000 2.11148 D55 -2.09980 -0.00001 0.00000 0.00018 0.00018 -2.09962 D56 -2.11142 -0.00001 0.00001 -0.00004 -0.00003 -2.11145 D57 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00002 D58 2.07194 -0.00003 0.00001 0.00016 0.00017 2.07211 D59 2.09986 0.00001 0.00000 -0.00020 -0.00020 2.09966 D60 -2.07187 0.00003 -0.00001 -0.00018 -0.00019 -2.07206 D61 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D62 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D63 2.13181 0.00014 0.00003 0.00147 0.00150 2.13331 D64 -2.11063 0.00025 0.00003 0.00175 0.00178 -2.10885 D65 -2.13180 -0.00014 -0.00003 -0.00147 -0.00149 -2.13329 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D67 2.04075 0.00011 0.00001 0.00028 0.00029 2.04104 D68 2.11063 -0.00025 -0.00003 -0.00173 -0.00177 2.10886 D69 -2.04075 -0.00011 -0.00001 -0.00026 -0.00027 -2.04102 D70 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D71 -1.04885 0.00016 0.00033 0.00351 0.00384 -1.04501 D72 2.09509 -0.00010 -0.00016 -0.00266 -0.00282 2.09227 D73 1.05936 -0.00001 0.00029 0.00157 0.00187 1.06123 D74 -2.07989 -0.00028 -0.00020 -0.00460 -0.00479 -2.08467 D75 -3.12598 0.00018 0.00034 0.00385 0.00420 -3.12178 D76 0.01796 -0.00008 -0.00015 -0.00232 -0.00246 0.01549 D77 1.04884 -0.00016 -0.00033 -0.00348 -0.00381 1.04502 D78 -2.09509 0.00010 0.00016 0.00265 0.00280 -2.09228 D79 3.12597 -0.00018 -0.00034 -0.00383 -0.00417 3.12180 D80 -0.01795 0.00008 0.00015 0.00230 0.00244 -0.01551 D81 -1.05937 0.00001 -0.00029 -0.00155 -0.00185 -1.06122 D82 2.07989 0.00028 0.00020 0.00458 0.00477 2.08466 D83 -0.03077 0.00011 0.00026 0.00386 0.00412 -0.02665 D84 3.11298 -0.00013 -0.00019 -0.00181 -0.00199 3.11099 D85 0.03077 -0.00011 -0.00026 -0.00386 -0.00411 0.02665 D86 -3.11296 0.00013 0.00019 0.00178 0.00196 -3.11100 Item Value Threshold Converged? Maximum Force 0.005044 0.000450 NO RMS Force 0.000679 0.000300 NO Maximum Displacement 0.009283 0.001800 NO RMS Displacement 0.001938 0.001200 NO Predicted change in Energy=-6.303381D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979790 -0.669539 1.466711 2 6 0 1.072263 -1.297497 0.092610 3 6 0 1.072185 1.297569 0.092642 4 6 0 0.979752 0.669572 1.466728 5 1 0 0.921604 -1.278874 2.364064 6 1 0 0.921526 1.278882 2.364094 7 1 0 1.046866 2.389411 0.126963 8 1 0 1.047009 -2.389342 0.126903 9 6 0 2.369981 0.778486 -0.589687 10 1 0 2.427924 1.170759 -1.612221 11 1 0 3.237403 1.168148 -0.048375 12 6 0 2.370034 -0.778322 -0.589694 13 1 0 2.428028 -1.170583 -1.612229 14 1 0 3.237471 -1.167928 -0.048364 15 6 0 -0.117052 -0.770184 -0.765719 16 1 0 -0.053826 -1.196315 -1.773420 17 6 0 -0.117103 0.770205 -0.765694 18 1 0 -0.053912 1.196372 -1.773382 19 6 0 -1.469421 -1.148867 -0.181818 20 8 0 -1.912334 -2.241028 0.029605 21 6 0 -1.469491 1.148779 -0.181772 22 8 0 -1.912489 2.240899 0.029680 23 8 0 -2.196337 -0.000077 0.109970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513618 0.000000 3 C 2.401274 2.595066 0.000000 4 C 1.339110 2.401274 1.513617 0.000000 5 H 1.086240 2.276521 3.438036 2.145934 0.000000 6 H 2.145934 3.438036 2.276521 1.086240 2.557756 7 H 3.340149 3.687155 1.092675 2.181128 4.298444 8 H 2.181129 1.092675 3.687155 3.340150 2.500751 9 C 2.873705 2.541517 1.555408 2.484641 3.880099 10 H 3.868283 3.291892 2.181895 3.439232 4.907193 11 H 3.281676 3.284374 2.173662 2.764255 4.143755 12 C 2.484636 1.555407 2.541518 2.873699 3.327640 13 H 3.439231 2.181898 3.291909 3.868287 4.253463 14 H 2.764230 2.173657 3.284359 3.281646 3.345947 15 C 2.489365 1.558608 2.535088 2.873968 3.336632 16 H 3.441556 2.181830 3.312030 3.879223 4.251712 17 C 2.873965 2.535088 1.558608 2.489362 3.882399 18 H 3.879223 3.312036 2.181829 3.441554 4.919038 19 C 2.990992 2.560773 3.538380 3.467400 3.495056 20 O 3.591551 3.130821 4.629578 4.347536 3.795609 21 C 3.467385 3.538371 2.560773 2.990983 4.253483 22 O 4.347526 4.629574 3.130833 3.591550 5.086278 23 O 3.518055 3.516724 3.516734 3.518062 4.054358 6 7 8 9 10 6 H 0.000000 7 H 2.500748 0.000000 8 H 4.298445 4.778752 0.000000 9 C 3.327648 2.204381 3.506977 0.000000 10 H 4.253470 2.533217 4.195926 1.096727 0.000000 11 H 3.345976 2.514096 4.181421 1.094201 1.760931 12 C 3.880093 3.506978 2.204380 1.556808 2.201779 13 H 4.907196 4.195944 2.533213 2.201779 2.341342 14 H 4.143722 4.181404 2.514099 2.198658 2.927536 15 C 3.882403 3.483479 2.184830 2.935081 3.310699 16 H 4.919038 4.204808 2.499276 3.343038 3.433382 17 C 3.336627 2.184831 3.483478 2.493317 2.711865 18 H 4.251706 2.499273 4.204813 2.729655 2.487195 19 C 4.253500 4.352752 2.822500 4.315327 4.755630 20 O 5.086293 5.496117 2.964655 5.276288 5.759664 21 C 3.495043 2.822506 4.352741 3.878796 4.151688 22 O 3.795604 2.964676 5.496108 4.567473 4.762375 23 O 4.054366 4.028437 4.028419 4.684755 5.071546 11 12 13 14 15 11 H 0.000000 12 C 2.198659 0.000000 13 H 2.927523 1.096727 0.000000 14 H 2.336076 1.094201 1.760931 0.000000 15 C 3.940062 2.493321 2.711887 3.453349 0.000000 16 H 4.404391 2.729656 2.487216 3.716081 1.095922 17 C 3.453349 2.935091 3.310735 3.940061 1.540389 18 H 3.716073 3.343059 3.433434 4.404407 2.210592 19 C 5.247910 3.878799 4.151705 4.708821 1.520934 20 O 6.176436 4.567463 4.762375 5.260999 2.453357 21 C 4.708824 4.315330 4.755660 5.247897 2.419196 22 O 5.261015 5.276298 5.759701 6.176429 3.594840 23 O 5.560157 4.684755 5.071568 5.560144 2.383971 16 17 18 19 20 16 H 0.000000 17 C 2.210592 0.000000 18 H 2.392687 1.095923 0.000000 19 C 2.130577 2.419196 3.168105 0.000000 20 O 2.792199 3.594841 4.303512 1.197367 0.000000 21 C 3.168110 1.520934 2.130576 2.297646 3.425140 22 O 4.303514 2.453359 2.792200 3.425135 4.481926 23 O 3.093298 2.383975 3.093297 1.390419 2.260305 21 22 23 21 C 0.000000 22 O 1.197365 0.000000 23 O 1.390427 2.260307 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 -0.967293 0.669547 1.470648 2 6 0 -1.061299 1.297531 0.096662 3 6 0 -1.061305 -1.297535 0.096651 4 6 0 -0.967298 -0.669563 1.470642 5 1 0 -0.908072 1.278866 2.367944 6 1 0 -0.908078 -1.278890 2.367933 7 1 0 -1.035984 -2.389378 0.130926 8 1 0 -1.035970 2.389374 0.130945 9 6 0 -2.359855 -0.778399 -0.584201 10 1 0 -2.418967 -1.170653 -1.606675 11 1 0 -3.226678 -1.168041 -0.041915 12 6 0 -2.359857 0.778409 -0.584182 13 1 0 -2.418995 1.170689 -1.606645 14 1 0 -3.226669 1.168035 -0.041866 15 6 0 0.127028 0.770194 -0.763020 16 1 0 0.062676 1.196343 -1.770641 17 6 0 0.127028 -0.770195 -0.763021 18 1 0 0.062684 -1.196344 -1.770643 19 6 0 1.480068 1.148822 -0.180642 20 8 0 1.923256 2.240966 0.030298 21 6 0 1.480064 -1.148824 -0.180634 22 8 0 1.923264 -2.240961 0.030299 23 8 0 2.207276 0.000004 0.110304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2840371 0.8930971 0.6621596 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1349797111 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.46D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\4_endo_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000135 -0.000001 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.758288035 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041444 -0.000262781 -0.000213252 2 6 0.000129901 0.000146957 0.000424581 3 6 0.000130204 -0.000146941 0.000424384 4 6 0.000041375 0.000262657 -0.000213054 5 1 0.000009100 0.000051286 0.000022591 6 1 0.000009330 -0.000051338 0.000022646 7 1 -0.000029912 -0.000003510 -0.000049994 8 1 -0.000029891 0.000003441 -0.000049826 9 6 -0.000023698 0.000026205 0.000032672 10 1 0.000020626 0.000016053 -0.000016139 11 1 0.000022984 -0.000013702 -0.000041454 12 6 -0.000023547 -0.000025964 0.000032700 13 1 0.000020373 -0.000016112 -0.000016178 14 1 0.000023194 0.000013687 -0.000041653 15 6 -0.000210216 0.000570781 -0.000254424 16 1 0.000013164 -0.000043983 0.000022703 17 6 -0.000209694 -0.000570509 -0.000253892 18 1 0.000012861 0.000043992 0.000022849 19 6 0.000112650 0.000269732 0.000031980 20 8 -0.000211403 -0.000286117 0.000068364 21 6 0.000109725 -0.000274190 0.000029510 22 8 -0.000211076 0.000288003 0.000069686 23 8 0.000252507 0.000002352 -0.000054800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000570781 RMS 0.000173337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351530 RMS 0.000069776 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 DE= -6.59D-05 DEPred=-6.30D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 4.2426D-01 6.8632D-02 Trust test= 1.05D+00 RLast= 2.29D-02 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 1 0 Eigenvalues --- 0.00415 0.00620 0.00865 0.01145 0.01270 Eigenvalues --- 0.01712 0.01915 0.02011 0.02613 0.03122 Eigenvalues --- 0.03726 0.03811 0.04190 0.04477 0.04645 Eigenvalues --- 0.04854 0.04900 0.05014 0.05050 0.05548 Eigenvalues --- 0.05721 0.06310 0.07516 0.07778 0.07814 Eigenvalues --- 0.08165 0.08180 0.08840 0.09290 0.10564 Eigenvalues --- 0.12135 0.15481 0.16000 0.16305 0.18685 Eigenvalues --- 0.21411 0.23709 0.24749 0.25000 0.26305 Eigenvalues --- 0.26660 0.27087 0.28969 0.29030 0.29636 Eigenvalues --- 0.29856 0.30553 0.31432 0.31468 0.31608 Eigenvalues --- 0.31638 0.31640 0.31710 0.31754 0.32026 Eigenvalues --- 0.33079 0.34394 0.34531 0.41913 0.44684 Eigenvalues --- 0.50466 0.95469 0.98123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.43261978D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05582 -0.05582 Iteration 1 RMS(Cart)= 0.00038056 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86032 -0.00023 -0.00013 -0.00077 -0.00090 2.85942 R2 2.53055 0.00007 0.00006 0.00012 0.00018 2.53073 R3 2.05270 -0.00001 0.00005 -0.00005 0.00000 2.05269 R4 2.06486 0.00000 0.00018 -0.00016 0.00002 2.06488 R5 2.93929 0.00000 -0.00009 0.00012 0.00002 2.93932 R6 2.94534 0.00025 -0.00003 0.00104 0.00101 2.94636 R7 2.86032 -0.00023 -0.00013 -0.00077 -0.00090 2.85942 R8 2.06486 0.00000 0.00018 -0.00016 0.00002 2.06488 R9 2.93929 0.00000 -0.00009 0.00011 0.00002 2.93932 R10 2.94534 0.00025 -0.00003 0.00104 0.00101 2.94636 R11 2.05270 -0.00001 0.00005 -0.00005 0.00000 2.05269 R12 2.07251 0.00002 0.00017 -0.00009 0.00008 2.07260 R13 2.06774 0.00000 0.00018 -0.00014 0.00004 2.06778 R14 2.94194 -0.00004 -0.00013 0.00010 -0.00003 2.94191 R15 2.07251 0.00002 0.00017 -0.00009 0.00008 2.07260 R16 2.06774 0.00000 0.00018 -0.00014 0.00004 2.06778 R17 2.07099 0.00000 0.00016 -0.00014 0.00002 2.07101 R18 2.91091 -0.00034 0.00001 -0.00167 -0.00166 2.90925 R19 2.87415 0.00003 0.00001 0.00032 0.00033 2.87448 R20 2.07099 0.00000 0.00016 -0.00014 0.00002 2.07101 R21 2.87415 0.00003 0.00001 0.00032 0.00033 2.87448 R22 2.26270 0.00035 0.00026 0.00014 0.00039 2.26309 R23 2.62751 -0.00016 0.00007 -0.00056 -0.00049 2.62702 R24 2.26269 0.00035 0.00026 0.00014 0.00039 2.26309 R25 2.62753 -0.00016 0.00007 -0.00056 -0.00050 2.62703 A1 1.99861 -0.00001 0.00000 -0.00015 -0.00015 1.99847 A2 2.11824 0.00006 -0.00001 0.00060 0.00059 2.11883 A3 2.16633 -0.00005 0.00001 -0.00045 -0.00044 2.16588 A4 1.96563 0.00000 0.00003 0.00027 0.00030 1.96592 A5 1.88675 0.00001 -0.00002 0.00012 0.00010 1.88685 A6 1.88911 0.00002 0.00006 0.00033 0.00040 1.88950 A7 1.94613 -0.00002 0.00000 -0.00007 -0.00007 1.94606 A8 1.91528 -0.00003 -0.00002 -0.00067 -0.00068 1.91460 A9 1.85685 0.00001 -0.00006 0.00004 -0.00003 1.85682 A10 1.96563 0.00000 0.00003 0.00027 0.00030 1.96592 A11 1.88676 0.00001 -0.00002 0.00011 0.00010 1.88686 A12 1.88910 0.00002 0.00006 0.00034 0.00040 1.88950 A13 1.94613 -0.00002 0.00000 -0.00007 -0.00007 1.94606 A14 1.91528 -0.00003 -0.00002 -0.00067 -0.00068 1.91460 A15 1.85684 0.00001 -0.00006 0.00003 -0.00003 1.85682 A16 1.99861 -0.00001 0.00000 -0.00015 -0.00015 1.99847 A17 2.16633 -0.00005 0.00001 -0.00045 -0.00044 2.16588 A18 2.11824 0.00006 -0.00001 0.00060 0.00059 2.11883 A19 1.91104 0.00001 0.00002 0.00012 0.00014 1.91118 A20 1.90242 0.00003 0.00002 0.00039 0.00041 1.90284 A21 1.91108 -0.00003 0.00002 -0.00026 -0.00024 1.91084 A22 1.86710 -0.00002 0.00007 -0.00020 -0.00013 1.86697 A23 1.93657 0.00000 -0.00005 0.00008 0.00003 1.93660 A24 1.93488 0.00000 -0.00008 -0.00011 -0.00019 1.93469 A25 1.91108 -0.00003 0.00002 -0.00026 -0.00024 1.91084 A26 1.91105 0.00001 0.00001 0.00012 0.00013 1.91118 A27 1.90242 0.00003 0.00002 0.00040 0.00041 1.90283 A28 1.93657 0.00000 -0.00005 0.00008 0.00003 1.93660 A29 1.93488 0.00000 -0.00008 -0.00011 -0.00019 1.93469 A30 1.86710 -0.00002 0.00007 -0.00020 -0.00013 1.86697 A31 1.90794 0.00000 0.00001 -0.00022 -0.00020 1.90774 A32 1.91595 0.00000 -0.00001 -0.00006 -0.00007 1.91588 A33 1.96366 -0.00006 -0.00012 -0.00065 -0.00078 1.96288 A34 1.97018 0.00001 0.00010 0.00068 0.00078 1.97096 A35 1.88335 0.00001 -0.00008 0.00014 0.00006 1.88341 A36 1.82239 0.00004 0.00009 0.00012 0.00021 1.82260 A37 1.91595 0.00000 -0.00001 -0.00006 -0.00007 1.91588 A38 1.90794 0.00000 0.00001 -0.00022 -0.00020 1.90774 A39 1.96366 -0.00006 -0.00012 -0.00065 -0.00077 1.96289 A40 1.97018 0.00001 0.00010 0.00068 0.00078 1.97096 A41 1.82239 0.00004 0.00009 0.00012 0.00022 1.82260 A42 1.88335 0.00001 -0.00008 0.00013 0.00006 1.88341 A43 2.24439 0.00013 0.00019 0.00033 0.00053 2.24492 A44 1.91741 -0.00008 -0.00023 -0.00015 -0.00037 1.91704 A45 2.12137 -0.00005 0.00003 -0.00019 -0.00015 2.12122 A46 2.24440 0.00013 0.00019 0.00033 0.00052 2.24492 A47 1.91741 -0.00008 -0.00023 -0.00014 -0.00037 1.91704 A48 2.12137 -0.00005 0.00003 -0.00018 -0.00015 2.12122 A49 1.94480 0.00009 0.00028 0.00007 0.00035 1.94515 D1 -3.11886 0.00002 -0.00001 0.00052 0.00051 -3.11835 D2 1.00630 0.00003 -0.00002 0.00035 0.00034 1.00664 D3 -0.99825 0.00001 0.00003 0.00008 0.00011 -0.99814 D4 0.02507 0.00001 -0.00001 0.00044 0.00043 0.02550 D5 -2.13295 0.00002 -0.00002 0.00028 0.00026 -2.13269 D6 2.14568 -0.00001 0.00003 0.00000 0.00003 2.14571 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.13918 -0.00002 0.00000 -0.00008 -0.00008 -3.13927 D9 3.13918 0.00002 0.00000 0.00008 0.00008 3.13926 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95356 -0.00002 0.00000 -0.00027 -0.00027 -0.95383 D12 -3.08042 -0.00002 0.00004 -0.00028 -0.00024 -3.08066 D13 1.16576 -0.00002 -0.00006 -0.00033 -0.00039 1.16537 D14 -3.12331 -0.00002 -0.00002 -0.00064 -0.00066 -3.12397 D15 1.03302 -0.00002 0.00002 -0.00065 -0.00063 1.03239 D16 -1.00398 -0.00002 -0.00009 -0.00069 -0.00079 -1.00477 D17 1.07212 0.00001 0.00003 0.00019 0.00023 1.07234 D18 -1.05474 0.00002 0.00008 0.00018 0.00026 -1.05449 D19 -3.09174 0.00001 -0.00003 0.00014 0.00010 -3.09164 D20 3.11867 0.00002 0.00010 0.00067 0.00077 3.11943 D21 0.94877 0.00000 -0.00004 0.00000 -0.00003 0.94873 D22 -1.07247 -0.00001 -0.00007 0.00028 0.00021 -1.07226 D23 -1.01315 0.00002 0.00017 0.00079 0.00096 -1.01219 D24 3.10014 0.00000 0.00003 0.00013 0.00016 3.10030 D25 1.07890 -0.00001 0.00000 0.00040 0.00040 1.07930 D26 1.09457 -0.00001 0.00012 0.00035 0.00047 1.09504 D27 -1.07533 -0.00003 -0.00001 -0.00031 -0.00033 -1.07566 D28 -3.09657 -0.00004 -0.00005 -0.00004 -0.00008 -3.09665 D29 3.11886 -0.00002 0.00001 -0.00052 -0.00051 3.11835 D30 -0.02507 -0.00001 0.00001 -0.00045 -0.00044 -0.02550 D31 -1.00630 -0.00003 0.00002 -0.00035 -0.00034 -1.00664 D32 2.13296 -0.00002 0.00002 -0.00028 -0.00026 2.13270 D33 0.99825 -0.00001 -0.00003 -0.00008 -0.00011 0.99814 D34 -2.14567 0.00001 -0.00003 -0.00001 -0.00004 -2.14571 D35 3.08040 0.00002 -0.00004 0.00029 0.00025 3.08065 D36 -1.16579 0.00002 0.00007 0.00034 0.00041 -1.16539 D37 0.95354 0.00002 0.00000 0.00028 0.00028 0.95382 D38 -1.03304 0.00002 -0.00002 0.00066 0.00065 -1.03240 D39 1.00395 0.00002 0.00009 0.00071 0.00080 1.00476 D40 3.12329 0.00003 0.00002 0.00065 0.00068 3.12396 D41 1.05472 -0.00002 -0.00007 -0.00017 -0.00024 1.05448 D42 3.09172 -0.00001 0.00003 -0.00012 -0.00009 3.09163 D43 -1.07214 -0.00001 -0.00003 -0.00018 -0.00021 -1.07235 D44 -0.94878 0.00000 0.00003 0.00002 0.00005 -0.94873 D45 -3.11868 -0.00002 -0.00010 -0.00065 -0.00075 -3.11943 D46 1.07246 0.00001 0.00007 -0.00025 -0.00019 1.07227 D47 -3.10015 0.00000 -0.00003 -0.00011 -0.00014 -3.10029 D48 1.01314 -0.00002 -0.00017 -0.00078 -0.00094 1.01220 D49 -1.07891 0.00001 0.00000 -0.00038 -0.00038 -1.07929 D50 1.07532 0.00003 0.00001 0.00033 0.00034 1.07567 D51 -1.09458 0.00001 -0.00012 -0.00034 -0.00046 -1.09503 D52 3.09656 0.00004 0.00004 0.00006 0.00011 3.09666 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 2.11148 0.00000 0.00000 0.00002 0.00002 2.11150 D55 -2.09962 -0.00002 0.00001 -0.00026 -0.00025 -2.09987 D56 -2.11145 0.00000 0.00000 -0.00004 -0.00004 -2.11149 D57 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D58 2.07211 -0.00002 0.00001 -0.00029 -0.00028 2.07183 D59 2.09966 0.00002 -0.00001 0.00024 0.00023 2.09988 D60 -2.07206 0.00002 -0.00001 0.00026 0.00025 -2.07181 D61 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D62 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D63 2.13331 0.00001 0.00008 0.00013 0.00022 2.13353 D64 -2.10885 0.00005 0.00010 0.00071 0.00081 -2.10804 D65 -2.13329 -0.00001 -0.00008 -0.00016 -0.00024 -2.13354 D66 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D67 2.04104 0.00003 0.00002 0.00056 0.00058 2.04162 D68 2.10886 -0.00005 -0.00010 -0.00074 -0.00084 2.10802 D69 -2.04102 -0.00003 -0.00002 -0.00060 -0.00061 -2.04163 D70 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D71 -1.04501 -0.00001 0.00021 -0.00115 -0.00093 -1.04594 D72 2.09227 -0.00001 -0.00016 -0.00085 -0.00101 2.09126 D73 1.06123 -0.00004 0.00010 -0.00173 -0.00163 1.05960 D74 -2.08467 -0.00003 -0.00027 -0.00144 -0.00171 -2.08638 D75 -3.12178 -0.00001 0.00023 -0.00082 -0.00058 -3.12236 D76 0.01549 0.00000 -0.00014 -0.00052 -0.00066 0.01484 D77 1.04502 0.00001 -0.00021 0.00108 0.00086 1.04589 D78 -2.09228 0.00001 0.00016 0.00088 0.00104 -2.09124 D79 3.12180 0.00000 -0.00023 0.00075 0.00051 3.12231 D80 -0.01551 0.00000 0.00014 0.00055 0.00069 -0.01482 D81 -1.06122 0.00004 -0.00010 0.00166 0.00156 -1.05966 D82 2.08466 0.00003 0.00027 0.00147 0.00174 2.08640 D83 -0.02665 0.00000 0.00023 0.00092 0.00115 -0.02550 D84 3.11099 0.00000 -0.00011 0.00119 0.00108 3.11206 D85 0.02665 0.00000 -0.00023 -0.00093 -0.00116 0.02550 D86 -3.11100 0.00000 0.00011 -0.00111 -0.00100 -3.11201 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.002182 0.001800 NO RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-1.627801D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979835 -0.669588 1.466495 2 6 0 1.072237 -1.297145 0.092731 3 6 0 1.072152 1.297214 0.092764 4 6 0 0.979790 0.669616 1.466512 5 1 0 0.921591 -1.278525 2.364112 6 1 0 0.921505 1.278527 2.364144 7 1 0 1.046352 2.389072 0.126564 8 1 0 1.046509 -2.389006 0.126504 9 6 0 2.370154 0.778483 -0.589468 10 1 0 2.428258 1.170807 -1.612019 11 1 0 3.237717 1.167954 -0.048200 12 6 0 2.370207 -0.778311 -0.589483 13 1 0 2.428349 -1.170612 -1.612042 14 1 0 3.237791 -1.167733 -0.048214 15 6 0 -0.117236 -0.769749 -0.766302 16 1 0 -0.053934 -1.196679 -1.773673 17 6 0 -0.117284 0.769761 -0.766286 18 1 0 -0.054004 1.196716 -1.773647 19 6 0 -1.469391 -1.148785 -0.181684 20 8 0 -1.912805 -2.240991 0.029633 21 6 0 -1.469469 1.148701 -0.181676 22 8 0 -1.912938 2.240871 0.029706 23 8 0 -2.195520 -0.000070 0.111124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513140 0.000000 3 C 2.400826 2.594359 0.000000 4 C 1.339203 2.400826 1.513140 0.000000 5 H 1.086238 2.276447 3.437459 2.145769 0.000000 6 H 2.145769 3.437458 2.276447 1.086238 2.557052 7 H 3.339946 3.686463 1.092686 2.180922 4.298076 8 H 2.180922 1.092686 3.686463 3.339946 2.501133 9 C 2.873478 2.541302 1.555420 2.484354 3.879852 10 H 3.868105 3.291771 2.182038 3.438983 4.907025 11 H 3.281599 3.284186 2.173994 2.764222 4.143543 12 C 2.484352 1.555420 2.541301 2.873476 3.327526 13 H 3.438983 2.182040 3.291777 3.868107 4.253441 14 H 2.764210 2.173991 3.284178 3.281586 3.346098 15 C 2.489775 1.559144 2.534753 2.874143 3.337291 16 H 3.441684 2.182159 3.312274 3.879489 4.252013 17 C 2.874144 2.534753 1.559145 2.489777 3.882542 18 H 3.879489 3.312269 2.182159 3.441685 4.919315 19 C 2.990791 2.560701 3.538032 3.467221 3.494954 20 O 3.591830 3.131342 4.629562 4.347799 3.796042 21 C 3.467236 3.538040 2.560705 2.990805 4.253190 22 O 4.347789 4.629557 3.131330 3.591815 5.086271 23 O 3.516839 3.515818 3.515816 3.516838 4.052996 6 7 8 9 10 6 H 0.000000 7 H 2.501132 0.000000 8 H 4.298076 4.778078 0.000000 9 C 3.327529 2.204348 3.506799 0.000000 10 H 4.253444 2.533082 4.195708 1.096771 0.000000 11 H 3.346112 2.514707 4.181373 1.094223 1.760898 12 C 3.879850 3.506798 2.204349 1.556794 2.201820 13 H 4.907027 4.195714 2.533083 2.201821 2.341419 14 H 4.143530 4.181365 2.514707 2.198523 2.927388 15 C 3.882539 3.482715 2.184810 2.935200 3.310670 16 H 4.919314 4.204657 2.498657 3.343623 3.434007 17 C 3.337292 2.184811 3.482714 2.493730 2.712174 18 H 4.252014 2.498660 4.204652 2.730154 2.487654 19 C 4.253171 4.352059 2.821857 4.315409 4.755842 20 O 5.086281 5.495770 2.964596 5.276765 5.760227 21 C 3.494969 2.821859 4.352067 3.878925 4.151945 22 O 3.796021 2.964582 5.495767 4.568023 4.763012 23 O 4.052993 4.027155 4.027157 4.684267 5.071440 11 12 13 14 15 11 H 0.000000 12 C 2.198524 0.000000 13 H 2.927383 1.096771 0.000000 14 H 2.335687 1.094223 1.760898 0.000000 15 C 3.940313 2.493734 2.712189 3.454019 0.000000 16 H 4.404965 2.730165 2.487677 3.716652 1.095934 17 C 3.454017 2.935200 3.310679 3.940309 1.539510 18 H 3.716641 3.343617 3.434011 4.404958 2.210368 19 C 5.248043 3.878926 4.151960 4.709112 1.521108 20 O 6.176960 4.568033 4.763027 5.261804 2.454004 21 C 4.709117 4.315414 4.755853 5.248045 2.418837 22 O 5.261793 5.276759 5.760236 6.176946 3.594720 23 O 5.559651 4.684269 5.071452 5.559648 2.383600 16 17 18 19 20 16 H 0.000000 17 C 2.210368 0.000000 18 H 2.393395 1.095934 0.000000 19 C 2.130783 2.418837 3.168445 0.000000 20 O 2.792471 3.594720 4.304043 1.197574 0.000000 21 C 3.168438 1.521108 2.130779 2.297486 3.425085 22 O 4.304046 2.454005 2.792486 3.425082 4.481862 23 O 3.093658 2.383601 3.093663 1.390160 2.260153 21 22 23 21 C 0.000000 22 O 1.197573 0.000000 23 O 1.390165 2.260155 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 -0.967225 0.669602 1.470454 2 6 0 -1.061269 1.297181 0.096811 3 6 0 -1.061270 -1.297178 0.096809 4 6 0 -0.967225 -0.669601 1.470452 5 1 0 -0.907875 1.278525 2.368008 6 1 0 -0.907873 -1.278527 2.368005 7 1 0 -1.035466 -2.389038 0.130563 8 1 0 -1.035463 2.389041 0.130568 9 6 0 -2.360080 -0.778394 -0.583844 10 1 0 -2.419435 -1.170703 -1.606330 11 1 0 -3.226999 -1.167844 -0.041532 12 6 0 -2.360081 0.778400 -0.583839 13 1 0 -2.419447 1.170716 -1.606321 14 1 0 -3.226996 1.167843 -0.041514 15 6 0 0.127146 0.769757 -0.763668 16 1 0 0.062640 1.196703 -1.770955 17 6 0 0.127143 -0.769753 -0.763673 18 1 0 0.062629 -1.196692 -1.770962 19 6 0 1.480020 1.148740 -0.180682 20 8 0 1.923726 2.240928 0.030113 21 6 0 1.480022 -1.148746 -0.180704 22 8 0 1.923710 -2.240934 0.030125 23 8 0 2.206465 -0.000003 0.111232 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841842 0.8930531 0.6621833 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 830.1499721709 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 8.45D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "H:\Y3C Physical\DAlder\4_endo_631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000013 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.758289925 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000500 -0.000070611 -0.000045781 2 6 0.000084046 -0.000045004 0.000133467 3 6 0.000083508 0.000045420 0.000133549 4 6 -0.000000603 0.000070687 -0.000045697 5 1 0.000012162 0.000011139 -0.000005083 6 1 0.000012251 -0.000011144 -0.000005122 7 1 -0.000010524 -0.000006487 -0.000021806 8 1 -0.000010444 0.000006443 -0.000021826 9 6 -0.000010284 0.000003684 -0.000022213 10 1 0.000002918 0.000008059 0.000009338 11 1 -0.000017571 0.000009780 -0.000023428 12 6 -0.000009989 -0.000003877 -0.000021936 13 1 0.000002726 -0.000008073 0.000009322 14 1 -0.000017409 -0.000009806 -0.000023648 15 6 -0.000148494 0.000092124 -0.000088152 16 1 0.000025771 -0.000013669 0.000034184 17 6 -0.000149769 -0.000091713 -0.000090796 18 1 0.000026531 0.000013376 0.000033845 19 6 0.000051913 -0.000024327 0.000034776 20 8 -0.000012531 0.000013601 -0.000012940 21 6 0.000054989 0.000021667 0.000044467 22 8 -0.000014095 -0.000012548 -0.000016445 23 8 0.000045397 0.000001279 0.000011925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149769 RMS 0.000049341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080223 RMS 0.000015853 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 DE= -1.89D-06 DEPred=-1.63D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 6.85D-03 DXNew= 4.2426D-01 2.0553D-02 Trust test= 1.16D+00 RLast= 6.85D-03 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 0 1 0 Eigenvalues --- 0.00415 0.00620 0.00865 0.01040 0.01269 Eigenvalues --- 0.01712 0.01915 0.02001 0.02594 0.03122 Eigenvalues --- 0.03725 0.03767 0.04189 0.04478 0.04513 Eigenvalues --- 0.04856 0.04872 0.05013 0.05041 0.05379 Eigenvalues --- 0.05720 0.06288 0.07515 0.07812 0.07852 Eigenvalues --- 0.08180 0.08487 0.08866 0.09176 0.10561 Eigenvalues --- 0.12114 0.15480 0.16000 0.16301 0.18683 Eigenvalues --- 0.20837 0.23548 0.24745 0.24999 0.25121 Eigenvalues --- 0.26660 0.27090 0.28968 0.29110 0.29631 Eigenvalues --- 0.29856 0.30399 0.31432 0.31457 0.31637 Eigenvalues --- 0.31639 0.31640 0.31732 0.31754 0.32533 Eigenvalues --- 0.33367 0.34394 0.34558 0.41788 0.44685 Eigenvalues --- 0.50462 0.95469 1.01038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.11723547D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25697 -0.26486 0.00789 Iteration 1 RMS(Cart)= 0.00023132 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85942 -0.00005 -0.00021 -0.00009 -0.00031 2.85911 R2 2.53073 0.00006 0.00004 0.00011 0.00015 2.53087 R3 2.05269 -0.00001 -0.00001 -0.00002 -0.00002 2.05267 R4 2.06488 -0.00001 -0.00002 0.00001 -0.00001 2.06487 R5 2.93932 -0.00001 0.00002 -0.00005 -0.00003 2.93929 R6 2.94636 0.00008 0.00026 0.00022 0.00048 2.94684 R7 2.85942 -0.00005 -0.00021 -0.00010 -0.00031 2.85911 R8 2.06488 -0.00001 -0.00002 0.00001 -0.00001 2.06487 R9 2.93932 -0.00001 0.00002 -0.00005 -0.00003 2.93929 R10 2.94636 0.00008 0.00026 0.00022 0.00048 2.94684 R11 2.05269 -0.00001 -0.00001 -0.00002 -0.00002 2.05267 R12 2.07260 -0.00001 0.00000 -0.00002 -0.00002 2.07257 R13 2.06778 -0.00002 -0.00002 -0.00003 -0.00004 2.06774 R14 2.94191 0.00003 0.00001 0.00011 0.00012 2.94204 R15 2.07260 -0.00001 0.00000 -0.00002 -0.00002 2.07257 R16 2.06778 -0.00002 -0.00002 -0.00003 -0.00004 2.06774 R17 2.07101 -0.00002 -0.00002 -0.00006 -0.00007 2.07094 R18 2.90925 -0.00003 -0.00043 0.00008 -0.00035 2.90890 R19 2.87448 -0.00005 0.00008 -0.00018 -0.00010 2.87438 R20 2.07101 -0.00002 -0.00002 -0.00005 -0.00007 2.07094 R21 2.87448 -0.00005 0.00008 -0.00018 -0.00010 2.87438 R22 2.26309 -0.00001 0.00006 -0.00004 0.00003 2.26311 R23 2.62702 -0.00001 -0.00014 0.00003 -0.00010 2.62692 R24 2.26309 -0.00001 0.00006 -0.00004 0.00003 2.26311 R25 2.62703 -0.00002 -0.00014 0.00003 -0.00011 2.62692 A1 1.99847 0.00000 -0.00004 0.00009 0.00005 1.99852 A2 2.11883 0.00001 0.00015 -0.00004 0.00011 2.11895 A3 2.16588 -0.00001 -0.00011 -0.00005 -0.00017 2.16572 A4 1.96592 0.00001 0.00007 0.00021 0.00029 1.96621 A5 1.88685 0.00000 0.00003 0.00005 0.00008 1.88693 A6 1.88950 0.00000 0.00009 -0.00008 0.00001 1.88952 A7 1.94606 0.00000 -0.00002 0.00007 0.00005 1.94611 A8 1.91460 0.00000 -0.00017 -0.00007 -0.00024 1.91436 A9 1.85682 -0.00001 0.00000 -0.00021 -0.00021 1.85661 A10 1.96592 0.00001 0.00007 0.00021 0.00028 1.96621 A11 1.88686 0.00000 0.00003 0.00005 0.00008 1.88693 A12 1.88950 0.00000 0.00009 -0.00009 0.00000 1.88951 A13 1.94606 0.00000 -0.00002 0.00007 0.00006 1.94611 A14 1.91460 0.00000 -0.00017 -0.00007 -0.00024 1.91436 A15 1.85682 -0.00001 0.00000 -0.00020 -0.00020 1.85661 A16 1.99847 0.00000 -0.00004 0.00009 0.00005 1.99852 A17 2.16588 -0.00001 -0.00011 -0.00005 -0.00017 2.16572 A18 2.11883 0.00001 0.00015 -0.00004 0.00011 2.11895 A19 1.91118 0.00000 0.00003 -0.00002 0.00001 1.91119 A20 1.90284 -0.00001 0.00010 -0.00018 -0.00007 1.90276 A21 1.91084 0.00000 -0.00007 0.00008 0.00001 1.91086 A22 1.86697 -0.00001 -0.00004 -0.00009 -0.00013 1.86684 A23 1.93660 0.00001 0.00001 0.00009 0.00010 1.93670 A24 1.93469 0.00001 -0.00004 0.00011 0.00007 1.93476 A25 1.91084 0.00000 -0.00006 0.00008 0.00001 1.91085 A26 1.91118 0.00000 0.00003 -0.00002 0.00001 1.91119 A27 1.90283 -0.00001 0.00010 -0.00017 -0.00007 1.90276 A28 1.93660 0.00001 0.00001 0.00008 0.00010 1.93670 A29 1.93469 0.00001 -0.00004 0.00012 0.00008 1.93476 A30 1.86697 -0.00001 -0.00004 -0.00009 -0.00013 1.86684 A31 1.90774 -0.00001 -0.00005 -0.00031 -0.00036 1.90738 A32 1.91588 0.00000 -0.00002 0.00005 0.00003 1.91592 A33 1.96288 -0.00002 -0.00018 -0.00016 -0.00034 1.96254 A34 1.97096 0.00001 0.00019 0.00021 0.00040 1.97136 A35 1.88341 0.00001 0.00003 0.00019 0.00021 1.88363 A36 1.82260 0.00001 0.00004 0.00004 0.00008 1.82268 A37 1.91588 0.00000 -0.00002 0.00005 0.00004 1.91592 A38 1.90774 -0.00001 -0.00005 -0.00030 -0.00036 1.90738 A39 1.96289 -0.00002 -0.00018 -0.00018 -0.00036 1.96253 A40 1.97096 0.00001 0.00019 0.00021 0.00039 1.97135 A41 1.82260 0.00001 0.00004 0.00004 0.00008 1.82268 A42 1.88341 0.00001 0.00003 0.00021 0.00023 1.88364 A43 2.24492 0.00002 0.00011 0.00003 0.00014 2.24506 A44 1.91704 -0.00002 -0.00006 -0.00008 -0.00015 1.91689 A45 2.12122 0.00000 -0.00004 0.00005 0.00001 2.12123 A46 2.24492 0.00002 0.00011 0.00003 0.00014 2.24506 A47 1.91704 -0.00002 -0.00006 -0.00008 -0.00014 1.91689 A48 2.12122 0.00000 -0.00004 0.00005 0.00001 2.12123 A49 1.94515 0.00002 0.00005 0.00010 0.00015 1.94530 D1 -3.11835 0.00000 0.00013 0.00007 0.00020 -3.11815 D2 1.00664 -0.00001 0.00009 -0.00020 -0.00012 1.00652 D3 -0.99814 0.00000 0.00002 0.00006 0.00009 -0.99805 D4 0.02550 0.00001 0.00011 0.00019 0.00030 0.02581 D5 -2.13269 -0.00001 0.00007 -0.00008 -0.00001 -2.13271 D6 2.14571 0.00000 0.00000 0.00018 0.00019 2.14590 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D8 -3.13927 0.00000 -0.00002 0.00012 0.00010 -3.13916 D9 3.13926 0.00000 0.00002 -0.00011 -0.00009 3.13917 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.95383 0.00001 -0.00007 0.00019 0.00012 -0.95371 D12 -3.08066 0.00000 -0.00007 0.00005 -0.00001 -3.08067 D13 1.16537 0.00001 -0.00009 0.00027 0.00018 1.16555 D14 -3.12397 -0.00001 -0.00017 -0.00016 -0.00033 -3.12430 D15 1.03239 -0.00002 -0.00016 -0.00030 -0.00046 1.03192 D16 -1.00477 0.00000 -0.00019 -0.00008 -0.00027 -1.00504 D17 1.07234 0.00000 0.00005 0.00001 0.00007 1.07241 D18 -1.05449 -0.00001 0.00006 -0.00012 -0.00007 -1.05455 D19 -3.09164 0.00001 0.00003 0.00009 0.00013 -3.09151 D20 3.11943 0.00000 0.00018 -0.00003 0.00015 3.11959 D21 0.94873 0.00000 0.00000 -0.00012 -0.00012 0.94861 D22 -1.07226 -0.00001 0.00006 -0.00011 -0.00004 -1.07230 D23 -1.01219 0.00000 0.00022 0.00014 0.00036 -1.01183 D24 3.10030 0.00000 0.00004 0.00005 0.00009 3.10038 D25 1.07930 0.00000 0.00010 0.00006 0.00017 1.07947 D26 1.09504 0.00000 0.00010 0.00006 0.00016 1.09521 D27 -1.07566 0.00000 -0.00008 -0.00003 -0.00011 -1.07577 D28 -3.09665 -0.00001 -0.00002 -0.00002 -0.00003 -3.09668 D29 3.11835 0.00000 -0.00013 -0.00008 -0.00021 3.11814 D30 -0.02550 -0.00001 -0.00011 -0.00019 -0.00030 -0.02580 D31 -1.00664 0.00001 -0.00009 0.00019 0.00010 -1.00653 D32 2.13270 0.00001 -0.00007 0.00008 0.00001 2.13271 D33 0.99814 0.00000 -0.00002 -0.00007 -0.00009 0.99804 D34 -2.14571 0.00000 -0.00001 -0.00017 -0.00018 -2.14590 D35 3.08065 0.00000 0.00007 -0.00006 0.00001 3.08066 D36 -1.16539 -0.00001 0.00010 -0.00028 -0.00018 -1.16557 D37 0.95382 -0.00001 0.00007 -0.00020 -0.00013 0.95369 D38 -1.03240 0.00002 0.00017 0.00029 0.00046 -1.03194 D39 1.00476 0.00000 0.00019 0.00007 0.00027 1.00502 D40 3.12396 0.00001 0.00017 0.00015 0.00032 3.12428 D41 1.05448 0.00001 -0.00005 0.00012 0.00007 1.05455 D42 3.09163 -0.00001 -0.00003 -0.00010 -0.00012 3.09150 D43 -1.07235 0.00000 -0.00005 -0.00002 -0.00007 -1.07242 D44 -0.94873 0.00000 0.00001 0.00006 0.00007 -0.94866 D45 -3.11943 0.00000 -0.00018 -0.00003 -0.00021 -3.11963 D46 1.07227 0.00001 -0.00006 0.00003 -0.00003 1.07224 D47 -3.10029 0.00000 -0.00003 -0.00010 -0.00013 -3.10042 D48 1.01220 0.00000 -0.00022 -0.00019 -0.00041 1.01179 D49 -1.07929 0.00000 -0.00010 -0.00013 -0.00023 -1.07952 D50 1.07567 0.00000 0.00009 -0.00003 0.00006 1.07572 D51 -1.09503 0.00000 -0.00010 -0.00012 -0.00022 -1.09525 D52 3.09666 0.00001 0.00002 -0.00006 -0.00004 3.09663 D53 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D54 2.11150 0.00000 0.00000 0.00009 0.00009 2.11159 D55 -2.09987 0.00000 -0.00007 0.00010 0.00004 -2.09983 D56 -2.11149 0.00000 -0.00001 -0.00007 -0.00008 -2.11157 D57 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D58 2.07183 0.00000 -0.00007 0.00002 -0.00005 2.07178 D59 2.09988 0.00000 0.00006 -0.00009 -0.00003 2.09986 D60 -2.07181 0.00000 0.00007 -0.00001 0.00005 -2.07175 D61 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D62 0.00000 0.00000 0.00000 0.00004 0.00004 0.00003 D63 2.13353 -0.00001 0.00004 -0.00017 -0.00013 2.13340 D64 -2.10804 0.00001 0.00019 0.00021 0.00040 -2.10764 D65 -2.13354 0.00001 -0.00005 0.00025 0.00020 -2.13333 D66 -0.00001 0.00000 0.00000 0.00004 0.00004 0.00003 D67 2.04162 0.00002 0.00015 0.00042 0.00057 2.04218 D68 2.10802 -0.00001 -0.00020 -0.00010 -0.00030 2.10772 D69 -2.04163 -0.00002 -0.00015 -0.00031 -0.00046 -2.04210 D70 -0.00001 0.00000 0.00000 0.00007 0.00006 0.00005 D71 -1.04594 -0.00001 -0.00027 -0.00048 -0.00075 -1.04669 D72 2.09126 0.00000 -0.00024 -0.00049 -0.00073 2.09053 D73 1.05960 -0.00003 -0.00043 -0.00083 -0.00127 1.05834 D74 -2.08638 -0.00002 -0.00040 -0.00085 -0.00125 -2.08763 D75 -3.12236 -0.00001 -0.00018 -0.00048 -0.00066 -3.12303 D76 0.01484 0.00000 -0.00015 -0.00049 -0.00064 0.01420 D77 1.04589 0.00001 0.00025 0.00073 0.00098 1.04687 D78 -2.09124 0.00000 0.00024 0.00038 0.00063 -2.09061 D79 3.12231 0.00001 0.00016 0.00072 0.00088 3.12319 D80 -0.01482 0.00000 0.00016 0.00037 0.00053 -0.01429 D81 -1.05966 0.00003 0.00042 0.00108 0.00150 -1.05816 D82 2.08640 0.00002 0.00041 0.00074 0.00114 2.08754 D83 -0.02550 0.00000 0.00026 0.00077 0.00103 -0.02448 D84 3.11206 0.00001 0.00029 0.00075 0.00105 3.11311 D85 0.02550 0.00000 -0.00027 -0.00072 -0.00098 0.02451 D86 -3.11201 -0.00001 -0.00027 -0.00103 -0.00131 -3.11331 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001746 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-2.240418D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5131 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3392 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.0862 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5554 -DE/DX = 0.0 ! ! R6 R(2,15) 1.5591 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.5131 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0927 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5554 -DE/DX = 0.0 ! ! R10 R(3,17) 1.5591 -DE/DX = 0.0001 ! ! R11 R(4,6) 1.0862 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0968 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0942 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5568 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0968 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0942 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0959 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5395 -DE/DX = 0.0 ! ! R19 R(15,19) 1.5211 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0959 -DE/DX = 0.0 ! ! R21 R(17,21) 1.5211 -DE/DX = 0.0 ! ! R22 R(19,20) 1.1976 -DE/DX = 0.0 ! ! R23 R(19,23) 1.3902 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1976 -DE/DX = 0.0 ! ! R25 R(21,23) 1.3902 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.5037 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.4002 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.096 -DE/DX = 0.0 ! ! A4 A(1,2,8) 112.6392 -DE/DX = 0.0 ! ! A5 A(1,2,12) 108.1087 -DE/DX = 0.0 ! ! A6 A(1,2,15) 108.2605 -DE/DX = 0.0 ! ! A7 A(8,2,12) 111.5011 -DE/DX = 0.0 ! ! A8 A(8,2,15) 109.6985 -DE/DX = 0.0 ! ! A9 A(12,2,15) 106.388 -DE/DX = 0.0 ! ! A10 A(4,3,7) 112.6392 -DE/DX = 0.0 ! ! A11 A(4,3,9) 108.1089 -DE/DX = 0.0 ! ! A12 A(4,3,17) 108.2606 -DE/DX = 0.0 ! ! A13 A(7,3,9) 111.501 -DE/DX = 0.0 ! ! A14 A(7,3,17) 109.6985 -DE/DX = 0.0 ! ! A15 A(9,3,17) 106.3877 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.5037 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.096 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.4002 -DE/DX = 0.0 ! ! A19 A(3,9,10) 109.5025 -DE/DX = 0.0 ! ! A20 A(3,9,11) 109.0245 -DE/DX = 0.0 ! ! A21 A(3,9,12) 109.4833 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.9694 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9588 -DE/DX = 0.0 ! ! A24 A(11,9,12) 110.8494 -DE/DX = 0.0 ! ! A25 A(2,12,9) 109.4833 -DE/DX = 0.0 ! ! A26 A(2,12,13) 109.5028 -DE/DX = 0.0 ! ! A27 A(2,12,14) 109.0243 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.9589 -DE/DX = 0.0 ! ! A29 A(9,12,14) 110.8493 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.9694 -DE/DX = 0.0 ! ! A31 A(2,15,16) 109.3054 -DE/DX = 0.0 ! ! A32 A(2,15,17) 109.772 -DE/DX = 0.0 ! ! A33 A(2,15,19) 112.465 -DE/DX = 0.0 ! ! A34 A(16,15,17) 112.9277 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.9117 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.4273 -DE/DX = 0.0 ! ! A37 A(3,17,15) 109.772 -DE/DX = 0.0 ! ! A38 A(3,17,18) 109.3054 -DE/DX = 0.0 ! ! A39 A(3,17,21) 112.4653 -DE/DX = 0.0 ! ! A40 A(15,17,18) 112.9277 -DE/DX = 0.0 ! ! A41 A(15,17,21) 104.4274 -DE/DX = 0.0 ! ! A42 A(18,17,21) 107.9114 -DE/DX = 0.0 ! ! A43 A(15,19,20) 128.6244 -DE/DX = 0.0 ! ! A44 A(15,19,23) 109.8382 -DE/DX = 0.0 ! ! A45 A(20,19,23) 121.537 -DE/DX = 0.0 ! ! A46 A(17,21,22) 128.6246 -DE/DX = 0.0 ! ! A47 A(17,21,23) 109.8381 -DE/DX = 0.0 ! ! A48 A(22,21,23) 121.5368 -DE/DX = 0.0 ! ! A49 A(19,23,21) 111.4486 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -178.6682 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 57.6762 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -57.189 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) 1.4613 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -122.1943 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 122.9404 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.8667 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.8665 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -54.6504 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -176.5088 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 66.771 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) -178.9902 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 59.1514 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -57.5688 -DE/DX = 0.0 ! ! D17 D(15,2,12,9) 61.4407 -DE/DX = 0.0 ! ! D18 D(15,2,12,13) -60.4177 -DE/DX = 0.0 ! ! D19 D(15,2,12,14) -177.1379 -DE/DX = 0.0 ! ! D20 D(1,2,15,16) 178.7304 -DE/DX = 0.0 ! ! D21 D(1,2,15,17) 54.3585 -DE/DX = 0.0 ! ! D22 D(1,2,15,19) -61.4359 -DE/DX = 0.0 ! ! D23 D(8,2,15,16) -57.9942 -DE/DX = 0.0 ! ! D24 D(8,2,15,17) 177.6339 -DE/DX = 0.0 ! ! D25 D(8,2,15,19) 61.8395 -DE/DX = 0.0 ! ! D26 D(12,2,15,16) 62.7413 -DE/DX = 0.0 ! ! D27 D(12,2,15,17) -61.6306 -DE/DX = 0.0 ! ! D28 D(12,2,15,19) -177.425 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 178.6682 -DE/DX = 0.0 ! ! D30 D(7,3,4,6) -1.4611 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -57.6761 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 122.1946 -DE/DX = 0.0 ! ! D33 D(17,3,4,1) 57.189 -DE/DX = 0.0 ! ! D34 D(17,3,4,6) -122.9404 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) 176.5081 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) -66.7717 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 54.6499 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) -59.152 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) 57.5682 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) 178.9898 -DE/DX = 0.0 ! ! D41 D(17,3,9,10) 60.417 -DE/DX = 0.0 ! ! D42 D(17,3,9,11) 177.1372 -DE/DX = 0.0 ! ! D43 D(17,3,9,12) -61.4412 -DE/DX = 0.0 ! ! D44 D(4,3,17,15) -54.358 -DE/DX = 0.0 ! ! D45 D(4,3,17,18) -178.7299 -DE/DX = 0.0 ! ! D46 D(4,3,17,21) 61.4366 -DE/DX = 0.0 ! ! D47 D(7,3,17,15) -177.6336 -DE/DX = 0.0 ! ! D48 D(7,3,17,18) 57.9946 -DE/DX = 0.0 ! ! D49 D(7,3,17,21) -61.839 -DE/DX = 0.0 ! ! D50 D(9,3,17,15) 61.6311 -DE/DX = 0.0 ! ! D51 D(9,3,17,18) -62.7408 -DE/DX = 0.0 ! ! D52 D(9,3,17,21) 177.4257 -DE/DX = 0.0 ! ! D53 D(3,9,12,2) 0.0003 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) 120.9802 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) -120.3135 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) -120.9793 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) 0.0006 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 118.7069 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) 120.3144 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -118.7057 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 0.0006 -DE/DX = 0.0 ! ! D62 D(2,15,17,3) -0.0003 -DE/DX = 0.0 ! ! D63 D(2,15,17,18) 122.242 -DE/DX = 0.0 ! ! D64 D(2,15,17,21) -120.7817 -DE/DX = 0.0 ! ! D65 D(16,15,17,3) -122.2426 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0003 -DE/DX = 0.0 ! ! D67 D(16,15,17,21) 116.9759 -DE/DX = 0.0 ! ! D68 D(19,15,17,3) 120.7808 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -116.9769 -DE/DX = 0.0 ! ! D70 D(19,15,17,21) -0.0006 -DE/DX = 0.0 ! ! D71 D(2,15,19,20) -59.928 -DE/DX = 0.0 ! ! D72 D(2,15,19,23) 119.8203 -DE/DX = 0.0 ! ! D73 D(16,15,19,20) 60.7108 -DE/DX = 0.0 ! ! D74 D(16,15,19,23) -119.5408 -DE/DX = 0.0 ! ! D75 D(17,15,19,20) -178.8983 -DE/DX = 0.0 ! ! D76 D(17,15,19,23) 0.8501 -DE/DX = 0.0 ! ! D77 D(3,17,21,22) 59.9248 -DE/DX = 0.0 ! ! D78 D(3,17,21,23) -119.8194 -DE/DX = 0.0 ! ! D79 D(15,17,21,22) 178.8952 -DE/DX = 0.0 ! ! D80 D(15,17,21,23) -0.849 -DE/DX = 0.0 ! ! D81 D(18,17,21,22) -60.7139 -DE/DX = 0.0 ! ! D82 D(18,17,21,23) 119.5418 -DE/DX = 0.0 ! ! D83 D(15,19,23,21) -1.4612 -DE/DX = 0.0 ! ! D84 D(20,19,23,21) 178.3081 -DE/DX = 0.0 ! ! D85 D(17,21,23,19) 1.4608 -DE/DX = 0.0 ! ! D86 D(22,21,23,19) -178.3048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.979835 -0.669588 1.466495 2 6 0 1.072237 -1.297145 0.092731 3 6 0 1.072152 1.297214 0.092764 4 6 0 0.979790 0.669616 1.466512 5 1 0 0.921591 -1.278525 2.364112 6 1 0 0.921505 1.278527 2.364144 7 1 0 1.046352 2.389072 0.126564 8 1 0 1.046509 -2.389006 0.126504 9 6 0 2.370154 0.778483 -0.589468 10 1 0 2.428258 1.170807 -1.612019 11 1 0 3.237717 1.167954 -0.048200 12 6 0 2.370207 -0.778311 -0.589483 13 1 0 2.428349 -1.170612 -1.612042 14 1 0 3.237791 -1.167733 -0.048214 15 6 0 -0.117236 -0.769749 -0.766302 16 1 0 -0.053934 -1.196679 -1.773673 17 6 0 -0.117284 0.769761 -0.766286 18 1 0 -0.054004 1.196716 -1.773647 19 6 0 -1.469391 -1.148785 -0.181684 20 8 0 -1.912805 -2.240991 0.029633 21 6 0 -1.469469 1.148701 -0.181676 22 8 0 -1.912938 2.240871 0.029706 23 8 0 -2.195520 -0.000070 0.111124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513140 0.000000 3 C 2.400826 2.594359 0.000000 4 C 1.339203 2.400826 1.513140 0.000000 5 H 1.086238 2.276447 3.437459 2.145769 0.000000 6 H 2.145769 3.437458 2.276447 1.086238 2.557052 7 H 3.339946 3.686463 1.092686 2.180922 4.298076 8 H 2.180922 1.092686 3.686463 3.339946 2.501133 9 C 2.873478 2.541302 1.555420 2.484354 3.879852 10 H 3.868105 3.291771 2.182038 3.438983 4.907025 11 H 3.281599 3.284186 2.173994 2.764222 4.143543 12 C 2.484352 1.555420 2.541301 2.873476 3.327526 13 H 3.438983 2.182040 3.291777 3.868107 4.253441 14 H 2.764210 2.173991 3.284178 3.281586 3.346098 15 C 2.489775 1.559144 2.534753 2.874143 3.337291 16 H 3.441684 2.182159 3.312274 3.879489 4.252013 17 C 2.874144 2.534753 1.559145 2.489777 3.882542 18 H 3.879489 3.312269 2.182159 3.441685 4.919315 19 C 2.990791 2.560701 3.538032 3.467221 3.494954 20 O 3.591830 3.131342 4.629562 4.347799 3.796042 21 C 3.467236 3.538040 2.560705 2.990805 4.253190 22 O 4.347789 4.629557 3.131330 3.591815 5.086271 23 O 3.516839 3.515818 3.515816 3.516838 4.052996 6 7 8 9 10 6 H 0.000000 7 H 2.501132 0.000000 8 H 4.298076 4.778078 0.000000 9 C 3.327529 2.204348 3.506799 0.000000 10 H 4.253444 2.533082 4.195708 1.096771 0.000000 11 H 3.346112 2.514707 4.181373 1.094223 1.760898 12 C 3.879850 3.506798 2.204349 1.556794 2.201820 13 H 4.907027 4.195714 2.533083 2.201821 2.341419 14 H 4.143530 4.181365 2.514707 2.198523 2.927388 15 C 3.882539 3.482715 2.184810 2.935200 3.310670 16 H 4.919314 4.204657 2.498657 3.343623 3.434007 17 C 3.337292 2.184811 3.482714 2.493730 2.712174 18 H 4.252014 2.498660 4.204652 2.730154 2.487654 19 C 4.253171 4.352059 2.821857 4.315409 4.755842 20 O 5.086281 5.495770 2.964596 5.276765 5.760227 21 C 3.494969 2.821859 4.352067 3.878925 4.151945 22 O 3.796021 2.964582 5.495767 4.568023 4.763012 23 O 4.052993 4.027155 4.027157 4.684267 5.071440 11 12 13 14 15 11 H 0.000000 12 C 2.198524 0.000000 13 H 2.927383 1.096771 0.000000 14 H 2.335687 1.094223 1.760898 0.000000 15 C 3.940313 2.493734 2.712189 3.454019 0.000000 16 H 4.404965 2.730165 2.487677 3.716652 1.095934 17 C 3.454017 2.935200 3.310679 3.940309 1.539510 18 H 3.716641 3.343617 3.434011 4.404958 2.210368 19 C 5.248043 3.878926 4.151960 4.709112 1.521108 20 O 6.176960 4.568033 4.763027 5.261804 2.454004 21 C 4.709117 4.315414 4.755853 5.248045 2.418837 22 O 5.261793 5.276759 5.760236 6.176946 3.594720 23 O 5.559651 4.684269 5.071452 5.559648 2.383600 16 17 18 19 20 16 H 0.000000 17 C 2.210368 0.000000 18 H 2.393395 1.095934 0.000000 19 C 2.130783 2.418837 3.168445 0.000000 20 O 2.792471 3.594720 4.304043 1.197574 0.000000 21 C 3.168438 1.521108 2.130779 2.297486 3.425085 22 O 4.304046 2.454005 2.792486 3.425082 4.481862 23 O 3.093658 2.383601 3.093663 1.390160 2.260153 21 22 23 21 C 0.000000 22 O 1.197573 0.000000 23 O 1.390165 2.260155 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 -0.967225 0.669602 1.470454 2 6 0 -1.061269 1.297181 0.096811 3 6 0 -1.061270 -1.297178 0.096809 4 6 0 -0.967225 -0.669601 1.470452 5 1 0 -0.907875 1.278525 2.368008 6 1 0 -0.907873 -1.278527 2.368005 7 1 0 -1.035466 -2.389038 0.130563 8 1 0 -1.035463 2.389041 0.130568 9 6 0 -2.360080 -0.778394 -0.583844 10 1 0 -2.419435 -1.170703 -1.606330 11 1 0 -3.226999 -1.167844 -0.041532 12 6 0 -2.360081 0.778400 -0.583839 13 1 0 -2.419447 1.170716 -1.606321 14 1 0 -3.226996 1.167843 -0.041514 15 6 0 0.127146 0.769757 -0.763668 16 1 0 0.062640 1.196703 -1.770955 17 6 0 0.127143 -0.769753 -0.763673 18 1 0 0.062629 -1.196692 -1.770962 19 6 0 1.480020 1.148740 -0.180682 20 8 0 1.923726 2.240928 0.030113 21 6 0 1.480022 -1.148746 -0.180704 22 8 0 1.923710 -2.240934 0.030125 23 8 0 2.206465 -0.000003 0.111232 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2841842 0.8930531 0.6621833 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.21866 -19.15854 -19.15854 -10.33441 -10.33439 Alpha occ. eigenvalues -- -10.22855 -10.22835 -10.21955 -10.21952 -10.20462 Alpha occ. eigenvalues -- -10.20444 -10.20025 -10.19940 -1.13693 -1.07135 Alpha occ. eigenvalues -- -1.03269 -0.89524 -0.79557 -0.78218 -0.76074 Alpha occ. eigenvalues -- -0.68876 -0.63585 -0.63419 -0.61006 -0.57176 Alpha occ. eigenvalues -- -0.54236 -0.51462 -0.50368 -0.48149 -0.46736 Alpha occ. eigenvalues -- -0.46283 -0.43891 -0.43650 -0.43349 -0.42075 Alpha occ. eigenvalues -- -0.41072 -0.40689 -0.39652 -0.37624 -0.37395 Alpha occ. eigenvalues -- -0.34238 -0.33597 -0.32731 -0.31771 -0.30079 Alpha occ. eigenvalues -- -0.27500 -0.26689 Alpha virt. eigenvalues -- -0.02560 -0.00589 -0.00212 0.06354 0.09580 Alpha virt. eigenvalues -- 0.10798 0.12214 0.12775 0.14496 0.14984 Alpha virt. eigenvalues -- 0.15140 0.16188 0.16730 0.17642 0.18464 Alpha virt. eigenvalues -- 0.19495 0.20692 0.21199 0.22586 0.24756 Alpha virt. eigenvalues -- 0.26462 0.26926 0.31850 0.32123 0.34139 Alpha virt. eigenvalues -- 0.37677 0.40316 0.40972 0.43943 0.47278 Alpha virt. eigenvalues -- 0.49225 0.51614 0.54387 0.54931 0.55517 Alpha virt. eigenvalues -- 0.57424 0.59237 0.59729 0.60804 0.61591 Alpha virt. eigenvalues -- 0.61903 0.65360 0.65423 0.65682 0.67675 Alpha virt. eigenvalues -- 0.68376 0.71092 0.72638 0.72684 0.77112 Alpha virt. eigenvalues -- 0.78411 0.79632 0.81198 0.81528 0.83182 Alpha virt. eigenvalues -- 0.83270 0.83637 0.84133 0.85964 0.86014 Alpha virt. eigenvalues -- 0.86837 0.87094 0.90228 0.92204 0.93312 Alpha virt. eigenvalues -- 0.93735 0.95989 0.96654 0.98304 0.99670 Alpha virt. eigenvalues -- 1.00710 1.03832 1.05283 1.08858 1.09464 Alpha virt. eigenvalues -- 1.15499 1.18946 1.19133 1.22727 1.24552 Alpha virt. eigenvalues -- 1.26225 1.33453 1.33837 1.39547 1.40188 Alpha virt. eigenvalues -- 1.42820 1.50637 1.53350 1.54954 1.60571 Alpha virt. eigenvalues -- 1.63225 1.63992 1.67561 1.68950 1.70041 Alpha virt. eigenvalues -- 1.71021 1.71603 1.72607 1.74026 1.74540 Alpha virt. eigenvalues -- 1.76097 1.78014 1.79768 1.80185 1.82498 Alpha virt. eigenvalues -- 1.84847 1.86176 1.87325 1.90041 1.90866 Alpha virt. eigenvalues -- 1.93892 1.96301 1.98084 1.98460 1.98979 Alpha virt. eigenvalues -- 2.01816 2.02791 2.05573 2.08317 2.10846 Alpha virt. eigenvalues -- 2.12823 2.15272 2.22656 2.24263 2.24366 Alpha virt. eigenvalues -- 2.27130 2.27292 2.35806 2.37477 2.40712 Alpha virt. eigenvalues -- 2.42215 2.43185 2.43855 2.46561 2.49505 Alpha virt. eigenvalues -- 2.52518 2.55802 2.61073 2.61478 2.63898 Alpha virt. eigenvalues -- 2.64660 2.68853 2.70884 2.70989 2.73571 Alpha virt. eigenvalues -- 2.74918 2.81117 2.81354 2.85066 2.87281 Alpha virt. eigenvalues -- 2.93675 2.98155 3.00546 3.14358 3.22827 Alpha virt. eigenvalues -- 4.01567 4.08046 4.13595 4.20163 4.28849 Alpha virt. eigenvalues -- 4.37333 4.43854 4.43918 4.54884 4.59464 Alpha virt. eigenvalues -- 4.60451 4.88951 4.94484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953970 0.386704 -0.049126 0.660291 0.370508 -0.044427 2 C 0.386704 4.928492 -0.002042 -0.049126 -0.043099 0.005371 3 C -0.049126 -0.002042 4.928492 0.386705 0.005371 -0.043099 4 C 0.660291 -0.049126 0.386705 4.953967 -0.044427 0.370508 5 H 0.370508 -0.043099 0.005371 -0.044427 0.568232 -0.006344 6 H -0.044427 0.005371 -0.043099 0.370508 -0.006344 0.568232 7 H 0.006277 -0.000124 0.372727 -0.034674 -0.000120 -0.005465 8 H -0.034675 0.372727 -0.000124 0.006277 -0.005465 -0.000120 9 C -0.029235 -0.037336 0.370125 -0.037964 -0.000127 0.003146 10 H 0.000901 0.001056 -0.034429 0.004974 0.000017 -0.000160 11 H 0.001975 0.001292 -0.030729 -0.003727 -0.000011 0.000454 12 C -0.037964 0.370125 -0.037336 -0.029235 0.003146 -0.000127 13 H 0.004974 -0.034429 0.001056 0.000901 -0.000160 0.000017 14 H -0.003727 -0.030730 0.001292 0.001975 0.000454 -0.000011 15 C -0.035879 0.343080 -0.035876 -0.031772 0.003275 -0.000147 16 H 0.004607 -0.024772 0.001755 0.000955 -0.000161 0.000018 17 C -0.031772 -0.035876 0.343081 -0.035879 -0.000147 0.003275 18 H 0.000955 0.001755 -0.024772 0.004607 0.000018 -0.000161 19 C -0.000088 -0.026493 0.000982 0.001970 0.000830 -0.000019 20 O -0.000992 0.000962 -0.000019 -0.000037 -0.000107 0.000000 21 C 0.001969 0.000982 -0.026494 -0.000088 -0.000019 0.000830 22 O -0.000037 -0.000019 0.000962 -0.000992 0.000000 -0.000107 23 O -0.000178 0.000169 0.000169 -0.000178 -0.000021 -0.000021 7 8 9 10 11 12 1 C 0.006277 -0.034675 -0.029235 0.000901 0.001975 -0.037964 2 C -0.000124 0.372727 -0.037336 0.001056 0.001292 0.370125 3 C 0.372727 -0.000124 0.370125 -0.034429 -0.030729 -0.037336 4 C -0.034674 0.006277 -0.037964 0.004974 -0.003727 -0.029235 5 H -0.000120 -0.005465 -0.000127 0.000017 -0.000011 0.003146 6 H -0.005465 -0.000120 0.003146 -0.000160 0.000454 -0.000127 7 H 0.579120 -0.000001 -0.034555 -0.001828 -0.002220 0.004968 8 H -0.000001 0.579121 0.004968 -0.000141 -0.000124 -0.034555 9 C -0.034555 0.004968 5.075311 0.362646 0.371599 0.351030 10 H -0.001828 -0.000141 0.362646 0.597753 -0.035059 -0.032377 11 H -0.002220 -0.000124 0.371599 -0.035059 0.572859 -0.029852 12 C 0.004968 -0.034555 0.351030 -0.032377 -0.029852 5.075311 13 H -0.000141 -0.001828 -0.032377 -0.008287 0.004098 0.362645 14 H -0.000124 -0.002220 -0.029852 0.004098 -0.009702 0.371599 15 C 0.005754 -0.042518 -0.023833 0.001311 0.000344 -0.041338 16 H -0.000150 -0.002315 0.000271 -0.000438 0.000011 -0.005644 17 C -0.042517 0.005754 -0.041339 -0.005682 0.004846 -0.023833 18 H -0.002315 -0.000150 -0.005644 0.004893 0.000042 0.000271 19 C -0.000063 -0.002830 -0.000037 -0.000015 0.000009 0.004051 20 O 0.000001 0.004519 -0.000004 0.000000 0.000000 0.000058 21 C -0.002830 -0.000063 0.004052 0.000096 -0.000107 -0.000037 22 O 0.004519 0.000001 0.000058 0.000000 0.000000 -0.000004 23 O 0.000126 0.000126 -0.000095 0.000001 0.000001 -0.000095 13 14 15 16 17 18 1 C 0.004974 -0.003727 -0.035879 0.004607 -0.031772 0.000955 2 C -0.034429 -0.030730 0.343080 -0.024772 -0.035876 0.001755 3 C 0.001056 0.001292 -0.035876 0.001755 0.343081 -0.024772 4 C 0.000901 0.001975 -0.031772 0.000955 -0.035879 0.004607 5 H -0.000160 0.000454 0.003275 -0.000161 -0.000147 0.000018 6 H 0.000017 -0.000011 -0.000147 0.000018 0.003275 -0.000161 7 H -0.000141 -0.000124 0.005754 -0.000150 -0.042517 -0.002315 8 H -0.001828 -0.002220 -0.042518 -0.002315 0.005754 -0.000150 9 C -0.032377 -0.029852 -0.023833 0.000271 -0.041339 -0.005644 10 H -0.008287 0.004098 0.001311 -0.000438 -0.005682 0.004893 11 H 0.004098 -0.009702 0.000344 0.000011 0.004846 0.000042 12 C 0.362645 0.371599 -0.041338 -0.005644 -0.023833 0.000271 13 H 0.597753 -0.035059 -0.005682 0.004893 0.001311 -0.000438 14 H -0.035059 0.572860 0.004846 0.000042 0.000344 0.000011 15 C -0.005682 0.004846 5.434662 0.346870 0.243381 -0.027234 16 H 0.004893 0.000042 0.346870 0.549623 -0.027234 -0.005477 17 C 0.001311 0.000344 0.243381 -0.027234 5.434666 0.346868 18 H -0.000438 0.000011 -0.027234 -0.005477 0.346868 0.549625 19 C 0.000096 -0.000107 0.293276 -0.026204 -0.041773 0.003358 20 O 0.000000 0.000000 -0.076046 -0.000820 0.003295 -0.000044 21 C -0.000015 0.000009 -0.041773 0.003358 0.293274 -0.026204 22 O 0.000000 0.000000 0.003295 -0.000044 -0.076046 -0.000820 23 O 0.000001 0.000001 -0.092875 0.001666 -0.092874 0.001666 19 20 21 22 23 1 C -0.000088 -0.000992 0.001969 -0.000037 -0.000178 2 C -0.026493 0.000962 0.000982 -0.000019 0.000169 3 C 0.000982 -0.000019 -0.026494 0.000962 0.000169 4 C 0.001970 -0.000037 -0.000088 -0.000992 -0.000178 5 H 0.000830 -0.000107 -0.000019 0.000000 -0.000021 6 H -0.000019 0.000000 0.000830 -0.000107 -0.000021 7 H -0.000063 0.000001 -0.002830 0.004519 0.000126 8 H -0.002830 0.004519 -0.000063 0.000001 0.000126 9 C -0.000037 -0.000004 0.004052 0.000058 -0.000095 10 H -0.000015 0.000000 0.000096 0.000000 0.000001 11 H 0.000009 0.000000 -0.000107 0.000000 0.000001 12 C 0.004051 0.000058 -0.000037 -0.000004 -0.000095 13 H 0.000096 0.000000 -0.000015 0.000000 0.000001 14 H -0.000107 0.000000 0.000009 0.000000 0.000001 15 C 0.293276 -0.076046 -0.041773 0.003295 -0.092875 16 H -0.026204 -0.000820 0.003358 -0.000044 0.001666 17 C -0.041773 0.003295 0.293274 -0.076046 -0.092874 18 H 0.003358 -0.000044 -0.026204 -0.000820 0.001666 19 C 4.354724 0.607671 -0.018466 -0.000100 0.218478 20 O 0.607671 7.962230 -0.000100 -0.000029 -0.065076 21 C -0.018466 -0.000100 4.354728 0.607672 0.218476 22 O -0.000100 -0.000029 0.607672 7.962226 -0.065076 23 O 0.218478 -0.065076 0.218476 -0.065076 8.318606 Mulliken charges: 1 1 C -0.125033 2 C -0.128673 3 C -0.128672 4 C -0.125031 5 H 0.148355 6 H 0.148355 7 H 0.153636 8 H 0.153636 9 C -0.270809 10 H 0.140669 11 H 0.154001 12 C -0.270809 13 H 0.140669 14 H 0.154001 15 C -0.225122 16 H 0.179186 17 C -0.225123 18 H 0.179186 19 C 0.630750 20 O -0.435463 21 C 0.630748 22 O -0.435460 23 O -0.442995 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023322 2 C 0.024963 3 C 0.024964 4 C 0.023324 9 C 0.023861 12 C 0.023861 15 C -0.045935 17 C -0.045937 19 C 0.630750 20 O -0.435463 21 C 0.630748 22 O -0.435460 23 O -0.442995 Electronic spatial extent (au): = 1859.9174 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8084 Y= 0.0000 Z= -1.4377 Tot= 5.0187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.8082 YY= -82.7047 ZZ= -68.7938 XY= -0.0001 XZ= -2.1877 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7060 YY= -4.6024 ZZ= 9.3084 XY= -0.0001 XZ= -2.1877 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9190 YYY= -0.0001 ZZZ= 0.6231 XYY= -23.7195 XXY= -0.0004 XXZ= -5.4740 XZZ= 7.8105 YZZ= 0.0000 YYZ= 0.5000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1266.9475 YYYY= -841.5700 ZZZZ= -330.8629 XXXY= -0.0008 XXXZ= -8.4172 YYYX= -0.0003 YYYZ= 0.0001 ZZZX= -1.3085 ZZZY= -0.0001 XXYY= -381.7406 XXZZ= -262.3663 YYZZ= -174.9639 XXYZ= 0.0003 YYXZ= -5.8422 ZZXY= 0.0000 N-N= 8.301499721709D+02 E-N=-3.087596619595D+03 KE= 6.072020695294D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d)|C10H10O3|LKB10|24- Oct-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Title Card Require d||0,1|C,0.9798346717,-0.6695876512,1.4664949399|C,1.0722372254,-1.297 1448618,0.0927312469|C,1.0721521633,1.2972136619,0.0927639092|C,0.9797 904437,0.6696156625,1.4665115523|H,0.9215911291,-1.27852498,2.36411218 88|H,0.9215047579,1.2785267266,2.3641439157|H,1.0463523847,2.389072371 2,0.1265637947|H,1.0465085434,-2.3890060612,0.1265037861|C,2.370154312 7,0.7784827539,-0.5894675764|H,2.4282584144,1.1708069153,-1.6120193506 |H,3.2377165508,1.1679541553,-0.0481997908|C,2.3702072766,-0.778311286 1,-0.5894830915|H,2.4283489148,-1.170611925,-1.6120417154|H,3.23779080 85,-1.1677331122,-0.0482137078|C,-0.1172355999,-0.769749266,-0.7663023 023|H,-0.0539344888,-1.1966790046,-1.7736725502|C,-0.1172839199,0.7697 609611,-0.7662864144|H,-0.0540037071,1.1967157919,-1.773647305|C,-1.46 93908418,-1.1487851624,-0.1816839328|O,-1.9128046676,-2.240990996,0.02 96330768|C,-1.4694687232,1.1487010415,-0.1816757132|O,-1.9129380149,2. 2408707508,0.0297056531|O,-2.1955196338,-0.0000704856,0.1111243868||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-612.7582899|RMSD=4.772e-009|RMSF= 4.934e-005|Dipole=1.8910907,0.0000803,-0.5679067|Quadrupole=-3.4948567 ,-3.4217947,6.9166514,-0.0000983,1.6391,-0.0001512|PG=C01 [X(C10H10O3) ]||@ THE DOUGHNUT CREED AS YOU RAMBLE ON THROUGH LIFE, BROTHER WHATEVER BE YOUR GOAL KEEP YOUR EYE UPON THE DOUGHNUT AND NOT UPON THE HOLE. Job cpu time: 0 days 0 hours 8 minutes 41.0 seconds. File lengths (MBytes): RWF= 31 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 24 15:57:24 2013.