Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4472. 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 29-Oct-2013 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_fre eze_1_OPT.chk Default route: MaxDisk=10GB --------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity --------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.13223 -0.15883 0.00005 C 0.66787 1.25852 0.00009 C -0.66785 1.25852 0.00007 C -1.13222 -0.15883 -0.00009 O -0.00001 -0.97183 -0.00006 H 1.3609 2.08971 0.00014 H -1.36088 2.08971 0.00012 O 2.24572 -0.60007 0.00005 O -2.24574 -0.60006 -0.00011 C -1.12523 1.75753 1.86051 C 0.3194 2.21398 2.13659 H -1.26131 1.59858 0.77689 H -1.82785 2.5516 2.13942 H 0.37363 2.6841 3.13361 H 0.60907 2.99178 1.42027 H 2.33306 1.25942 1.85066 H 1.60435 -1.00275 2.47123 H -0.7384 -1.38828 3.29731 H -2.49534 0.26269 2.82807 C 1.29344 1.05791 2.09971 C 0.89622 -0.17743 2.44696 C -0.49688 -0.43771 2.82692 C -1.33328 0.43879 1.93015 Add virtual bond connecting atoms H12 and C3 Dist= 1.96D+00. Add virtual bond connecting atoms H12 and H7 Dist= 1.75D+00. The following ModRedundant input section has been read: B 2 20 F B 3 23 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4915 estimate D2E/DX2 ! ! R2 R(1,5) 1.3939 estimate D2E/DX2 ! ! R3 R(1,8) 1.1977 estimate D2E/DX2 ! ! R4 R(2,3) 1.3357 estimate D2E/DX2 ! ! R5 R(2,6) 1.0822 estimate D2E/DX2 ! ! R6 R(2,20) 2.2 Frozen ! ! R7 R(3,4) 1.4915 estimate D2E/DX2 ! ! R8 R(3,7) 1.0822 estimate D2E/DX2 ! ! R9 R(3,12) 1.035 estimate D2E/DX2 ! ! R10 R(3,23) 2.2 Frozen ! ! R11 R(4,5) 1.3939 estimate D2E/DX2 ! ! R12 R(4,9) 1.1978 estimate D2E/DX2 ! ! R13 R(7,12) 0.9244 estimate D2E/DX2 ! ! R14 R(10,11) 1.54 estimate D2E/DX2 ! ! R15 R(10,12) 1.1036 estimate D2E/DX2 ! ! R16 R(10,13) 1.0964 estimate D2E/DX2 ! ! R17 R(10,23) 1.3369 estimate D2E/DX2 ! ! R18 R(11,14) 1.1036 estimate D2E/DX2 ! ! R19 R(11,15) 1.0964 estimate D2E/DX2 ! ! R20 R(11,20) 1.5121 estimate D2E/DX2 ! ! R21 R(16,20) 1.0879 estimate D2E/DX2 ! ! R22 R(17,21) 1.0877 estimate D2E/DX2 ! ! R23 R(18,22) 1.0877 estimate D2E/DX2 ! ! R24 R(19,23) 1.4791 estimate D2E/DX2 ! ! R25 R(20,21) 1.3433 estimate D2E/DX2 ! ! R26 R(21,22) 1.4673 estimate D2E/DX2 ! ! R27 R(22,23) 1.5073 estimate D2E/DX2 ! ! A1 A(2,1,5) 107.5402 estimate D2E/DX2 ! ! A2 A(2,1,8) 129.7575 estimate D2E/DX2 ! ! A3 A(5,1,8) 122.7022 estimate D2E/DX2 ! ! A4 A(1,2,3) 108.1405 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.0388 estimate D2E/DX2 ! ! A6 A(3,2,6) 129.8208 estimate D2E/DX2 ! ! A7 A(2,3,4) 108.1402 estimate D2E/DX2 ! ! A8 A(2,3,7) 129.8208 estimate D2E/DX2 ! ! A9 A(2,3,12) 124.9851 estimate D2E/DX2 ! ! A10 A(4,3,7) 122.039 estimate D2E/DX2 ! ! A11 A(4,3,12) 97.6883 estimate D2E/DX2 ! ! A12 A(3,4,5) 107.5405 estimate D2E/DX2 ! ! A13 A(3,4,9) 129.7561 estimate D2E/DX2 ! ! A14 A(5,4,9) 122.7034 estimate D2E/DX2 ! ! A15 A(1,5,4) 108.6386 estimate D2E/DX2 ! ! A16 A(11,10,12) 109.5345 estimate D2E/DX2 ! ! A17 A(11,10,13) 109.9321 estimate D2E/DX2 ! ! A18 A(11,10,23) 115.406 estimate D2E/DX2 ! ! A19 A(12,10,13) 105.967 estimate D2E/DX2 ! ! A20 A(12,10,23) 83.6785 estimate D2E/DX2 ! ! A21 A(13,10,23) 126.975 estimate D2E/DX2 ! ! A22 A(10,11,14) 109.5304 estimate D2E/DX2 ! ! A23 A(10,11,15) 109.9378 estimate D2E/DX2 ! ! A24 A(10,11,20) 111.9185 estimate D2E/DX2 ! ! A25 A(14,11,15) 105.9651 estimate D2E/DX2 ! ! A26 A(14,11,20) 108.4244 estimate D2E/DX2 ! ! A27 A(15,11,20) 110.8708 estimate D2E/DX2 ! ! A28 A(3,12,10) 135.5239 estimate D2E/DX2 ! ! A29 A(7,12,10) 139.6252 estimate D2E/DX2 ! ! A30 A(11,20,16) 118.6556 estimate D2E/DX2 ! ! A31 A(11,20,21) 120.4177 estimate D2E/DX2 ! ! A32 A(16,20,21) 120.8053 estimate D2E/DX2 ! ! A33 A(17,21,20) 120.7327 estimate D2E/DX2 ! ! A34 A(17,21,22) 118.5372 estimate D2E/DX2 ! ! A35 A(20,21,22) 120.7197 estimate D2E/DX2 ! ! A36 A(18,22,21) 118.5432 estimate D2E/DX2 ! ! A37 A(18,22,23) 129.9593 estimate D2E/DX2 ! ! A38 A(21,22,23) 105.6419 estimate D2E/DX2 ! ! A39 A(10,23,19) 105.7442 estimate D2E/DX2 ! ! A40 A(10,23,22) 121.215 estimate D2E/DX2 ! ! A41 A(19,23,22) 90.318 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0025 estimate D2E/DX2 ! ! D2 D(5,1,2,6) -179.9987 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.9999 estimate D2E/DX2 ! ! D4 D(8,1,2,6) -0.0011 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0005 estimate D2E/DX2 ! ! D6 D(8,1,5,4) -179.9973 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -0.0042 estimate D2E/DX2 ! ! D8 D(1,2,3,7) 179.9973 estimate D2E/DX2 ! ! D9 D(1,2,3,12) 113.6434 estimate D2E/DX2 ! ! D10 D(6,2,3,4) 179.9971 estimate D2E/DX2 ! ! D11 D(6,2,3,7) -0.0014 estimate D2E/DX2 ! ! D12 D(6,2,3,12) -66.3553 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0046 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 179.997 estimate D2E/DX2 ! ! D15 D(7,3,4,5) -179.9967 estimate D2E/DX2 ! ! D16 D(7,3,4,9) -0.0044 estimate D2E/DX2 ! ! D17 D(12,3,4,5) -130.7676 estimate D2E/DX2 ! ! D18 D(12,3,4,9) 49.2248 estimate D2E/DX2 ! ! D19 D(2,3,12,10) -21.9425 estimate D2E/DX2 ! ! D20 D(4,3,12,10) 96.6079 estimate D2E/DX2 ! ! D21 D(3,4,5,1) -0.003 estimate D2E/DX2 ! ! D22 D(9,4,5,1) -179.996 estimate D2E/DX2 ! ! D23 D(12,10,11,14) 161.5655 estimate D2E/DX2 ! ! D24 D(12,10,11,15) 45.5177 estimate D2E/DX2 ! ! D25 D(12,10,11,20) -78.156 estimate D2E/DX2 ! ! D26 D(13,10,11,14) 45.5162 estimate D2E/DX2 ! ! D27 D(13,10,11,15) -70.5316 estimate D2E/DX2 ! ! D28 D(13,10,11,20) 165.7948 estimate D2E/DX2 ! ! D29 D(23,10,11,14) -106.1894 estimate D2E/DX2 ! ! D30 D(23,10,11,15) 137.7628 estimate D2E/DX2 ! ! D31 D(23,10,11,20) 14.0891 estimate D2E/DX2 ! ! D32 D(11,10,12,3) 34.4426 estimate D2E/DX2 ! ! D33 D(11,10,12,7) -74.756 estimate D2E/DX2 ! ! D34 D(13,10,12,3) 152.9816 estimate D2E/DX2 ! ! D35 D(13,10,12,7) 43.783 estimate D2E/DX2 ! ! D36 D(23,10,12,3) -80.3107 estimate D2E/DX2 ! ! D37 D(23,10,12,7) 170.4907 estimate D2E/DX2 ! ! D38 D(11,10,23,19) 128.9946 estimate D2E/DX2 ! ! D39 D(11,10,23,22) 28.7658 estimate D2E/DX2 ! ! D40 D(12,10,23,19) -122.3532 estimate D2E/DX2 ! ! D41 D(12,10,23,22) 137.4179 estimate D2E/DX2 ! ! D42 D(13,10,23,19) -17.1031 estimate D2E/DX2 ! ! D43 D(13,10,23,22) -117.332 estimate D2E/DX2 ! ! D44 D(10,11,20,16) 153.9428 estimate D2E/DX2 ! ! D45 D(10,11,20,21) -30.0304 estimate D2E/DX2 ! ! D46 D(14,11,20,16) -85.1355 estimate D2E/DX2 ! ! D47 D(14,11,20,21) 90.8913 estimate D2E/DX2 ! ! D48 D(15,11,20,16) 30.7953 estimate D2E/DX2 ! ! D49 D(15,11,20,21) -153.1779 estimate D2E/DX2 ! ! D50 D(11,20,21,17) -176.8558 estimate D2E/DX2 ! ! D51 D(11,20,21,22) 1.9516 estimate D2E/DX2 ! ! D52 D(16,20,21,17) -0.9152 estimate D2E/DX2 ! ! D53 D(16,20,21,22) 177.8922 estimate D2E/DX2 ! ! D54 D(17,21,22,18) 11.4259 estimate D2E/DX2 ! ! D55 D(17,21,22,23) -144.2901 estimate D2E/DX2 ! ! D56 D(20,21,22,18) -167.4072 estimate D2E/DX2 ! ! D57 D(20,21,22,23) 36.8768 estimate D2E/DX2 ! ! D58 D(18,22,23,10) 153.4267 estimate D2E/DX2 ! ! D59 D(18,22,23,19) 44.7248 estimate D2E/DX2 ! ! D60 D(21,22,23,10) -54.6939 estimate D2E/DX2 ! ! D61 D(21,22,23,19) -163.3958 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132227 -0.158825 0.000046 2 6 0 0.667865 1.258517 0.000086 3 6 0 -0.667849 1.258521 0.000066 4 6 0 -1.132216 -0.158830 -0.000092 5 8 0 -0.000005 -0.971833 -0.000055 6 1 0 1.360900 2.089706 0.000143 7 1 0 -1.360879 2.089713 0.000123 8 8 0 2.245716 -0.600074 0.000049 9 8 0 -2.245735 -0.600058 -0.000107 10 6 0 -1.125231 1.757531 1.860507 11 6 0 0.319402 2.213977 2.136586 12 1 0 -1.261306 1.598581 0.776886 13 1 0 -1.827849 2.551596 2.139423 14 1 0 0.373626 2.684104 3.133609 15 1 0 0.609070 2.991779 1.420275 16 1 0 2.333056 1.259420 1.850655 17 1 0 1.604347 -1.002748 2.471231 18 1 0 -0.738397 -1.388278 3.297313 19 1 0 -2.495342 0.262689 2.828068 20 6 0 1.293439 1.057911 2.099708 21 6 0 0.896221 -0.177432 2.446955 22 6 0 -0.496882 -0.437711 2.826924 23 6 0 -1.333281 0.438789 1.930154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491473 0.000000 3 C 2.291101 1.335714 0.000000 4 C 2.264443 2.291105 1.491483 0.000000 5 O 1.393891 2.328199 2.328196 1.393871 0.000000 6 H 2.260129 1.082207 2.192417 3.357312 3.350386 7 H 3.357306 2.192416 1.082206 2.260140 3.350379 8 O 1.197731 2.438027 3.455899 3.406629 2.276284 9 O 3.406657 3.455918 2.438040 1.197751 2.276295 10 C 3.497121 2.631611 1.979760 2.671015 3.489592 11 C 3.294795 2.366213 2.540134 3.507535 3.849239 12 H 3.069358 2.107312 1.035027 1.925838 2.966740 13 H 4.548117 3.532337 2.755810 3.522476 4.509205 14 H 4.298481 3.455118 3.596672 4.491093 4.829630 15 H 3.495289 2.241559 2.579088 3.869865 4.254236 16 H 2.622625 2.489471 3.525636 4.176698 3.721128 17 H 2.653651 3.478057 4.047576 3.782647 2.946550 18 H 3.985318 4.455873 4.228754 3.541118 3.404598 19 H 4.618944 4.358329 3.511269 3.167693 3.968505 20 C 2.432081 2.200000 2.880172 3.431242 3.194036 21 C 2.458335 2.846272 3.239682 3.178512 2.724363 22 C 3.274601 3.496404 3.301145 2.910918 2.919586 23 C 3.187662 2.898569 2.200000 2.030622 2.737369 6 7 8 9 10 6 H 0.000000 7 H 2.721779 0.000000 8 O 2.831575 4.499165 0.000000 9 O 4.499183 2.831579 4.491451 0.000000 10 C 3.122842 1.904443 4.514742 3.205564 0.000000 11 C 2.380032 2.720893 4.024221 4.366254 1.539976 12 H 2.778578 0.924384 4.211504 2.531172 1.103638 13 H 3.867555 2.237857 5.577085 3.832120 1.096359 14 H 3.338656 3.630501 4.910168 5.240892 2.173913 15 H 1.842758 2.590608 4.194885 4.802987 2.173700 16 H 2.249190 4.214144 2.624898 5.277150 3.493989 17 H 3.965957 4.945934 2.584617 4.592690 3.929723 18 H 5.232089 4.832739 4.516431 3.710302 3.479966 19 H 5.119155 3.552787 5.587458 2.967358 2.246760 20 C 2.340369 3.538118 2.839774 4.436647 2.529160 21 C 3.367897 4.027584 2.826148 4.004824 2.859068 22 C 4.222545 3.889109 3.942008 3.328205 2.479490 23 C 3.702577 2.539947 4.196875 2.374381 1.336868 11 12 13 14 15 11 C 0.000000 12 H 2.173967 0.000000 13 H 2.173633 1.756621 0.000000 14 H 1.103637 3.066840 2.419184 0.000000 15 H 1.096351 2.419350 2.578664 1.756591 0.000000 16 H 2.246717 3.766623 4.366490 2.741361 2.481617 17 H 3.479999 4.224889 4.952113 3.942880 4.248686 18 H 3.929690 3.943008 4.248555 4.224653 4.952154 19 H 3.494060 2.741313 2.481708 3.766641 4.366599 20 C 1.512150 2.927269 3.460507 2.135301 2.160980 21 C 2.479493 3.255499 3.868168 2.988811 3.343714 22 C 2.859079 2.988893 3.343663 3.255391 3.868228 23 C 2.434187 1.637170 2.179987 3.066476 3.248147 16 17 18 19 20 16 H 0.000000 17 H 2.456326 0.000000 18 H 4.305456 2.513860 0.000000 19 H 5.026155 4.305359 2.456163 0.000000 20 C 1.087859 2.116839 3.398007 3.939257 0.000000 21 C 2.117691 1.087740 2.204820 3.441170 1.343292 22 C 3.441207 2.204756 1.087737 2.117640 2.443558 23 C 3.757896 3.316693 2.358216 1.479070 2.704019 21 22 23 21 C 0.000000 22 C 1.467262 0.000000 23 C 2.370124 1.507319 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512530 -0.659126 -0.242023 2 6 0 0.743958 0.016471 -1.327084 3 6 0 -0.502059 -0.464616 -1.315682 4 6 0 -0.599818 -1.474796 -0.222751 5 8 0 0.648733 -1.550437 0.392289 6 1 0 1.193759 0.760378 -1.971641 7 1 0 -1.345249 -0.219916 -1.948392 8 8 0 2.655658 -0.520472 0.087507 9 8 0 -1.534154 -2.138229 0.125789 10 6 0 -1.552212 1.004681 -0.504635 11 6 0 -0.387591 1.994854 -0.691034 12 1 0 -1.347162 0.082240 -1.074788 13 1 0 -2.471315 1.424296 -0.930283 14 1 0 -0.719103 3.010607 -0.414702 15 1 0 -0.106831 2.046807 -1.749552 16 1 0 1.794395 1.946947 -0.157764 17 1 0 1.481323 0.785382 1.983799 18 1 0 -0.837292 0.306152 2.828699 19 1 0 -2.739447 0.317807 1.274862 20 6 0 0.804613 1.631710 0.165337 21 6 0 0.632050 1.003661 1.340161 22 6 0 -0.709139 0.620267 1.795219 23 6 0 -1.453162 0.195629 0.555007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1904447 1.1373382 0.8748166 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 869.6709216893 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.98D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.064031393 A.U. after 19 cycles NFock= 19 Conv=0.60D-08 -V/T= 1.9992 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52714 -20.45469 -20.44669 -11.36653 -11.35095 Alpha occ. eigenvalues -- -11.26821 -11.24569 -11.23090 -11.21701 -11.21536 Alpha occ. eigenvalues -- -11.20495 -11.20302 -11.18477 -1.50721 -1.42855 Alpha occ. eigenvalues -- -1.38061 -1.29997 -1.14915 -1.10368 -1.03886 Alpha occ. eigenvalues -- -0.98065 -0.91198 -0.88854 -0.82919 -0.80943 Alpha occ. eigenvalues -- -0.76280 -0.72652 -0.71013 -0.68690 -0.66720 Alpha occ. eigenvalues -- -0.65623 -0.63971 -0.62163 -0.61439 -0.59549 Alpha occ. eigenvalues -- -0.58864 -0.57782 -0.56342 -0.53431 -0.50635 Alpha occ. eigenvalues -- -0.46974 -0.45363 -0.43128 -0.42215 -0.39014 Alpha occ. eigenvalues -- -0.36322 -0.26013 Alpha virt. eigenvalues -- 0.03664 0.06563 0.16404 0.18295 0.21586 Alpha virt. eigenvalues -- 0.23955 0.25618 0.28059 0.28805 0.30263 Alpha virt. eigenvalues -- 0.30999 0.32527 0.34215 0.35111 0.36666 Alpha virt. eigenvalues -- 0.38594 0.41371 0.42930 0.43796 0.46248 Alpha virt. eigenvalues -- 0.51998 0.54760 0.57490 0.60090 0.64114 Alpha virt. eigenvalues -- 0.65325 0.67792 0.70690 0.85962 0.88600 Alpha virt. eigenvalues -- 0.91073 0.91664 0.93234 0.95977 0.96848 Alpha virt. eigenvalues -- 0.98798 1.01307 1.01614 1.02292 1.05670 Alpha virt. eigenvalues -- 1.06631 1.09534 1.10085 1.11143 1.14544 Alpha virt. eigenvalues -- 1.15169 1.16248 1.17227 1.20595 1.21164 Alpha virt. eigenvalues -- 1.23239 1.25630 1.27024 1.28604 1.30693 Alpha virt. eigenvalues -- 1.31906 1.33269 1.34179 1.35898 1.38604 Alpha virt. eigenvalues -- 1.39828 1.40634 1.45576 1.49409 1.55141 Alpha virt. eigenvalues -- 1.62574 1.63501 1.69163 1.76937 1.84701 Alpha virt. eigenvalues -- 1.88760 1.91240 1.92512 1.93585 1.94192 Alpha virt. eigenvalues -- 1.98932 2.03613 2.04148 2.07166 2.17600 Alpha virt. eigenvalues -- 2.21586 2.34888 2.51245 2.61941 2.76347 Alpha virt. eigenvalues -- 2.98488 3.23554 3.69071 3.84305 4.02688 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.424623 0.178047 -0.078309 -0.089465 0.176139 -0.020028 2 C 0.178047 6.372267 0.074460 -0.029371 -0.108364 0.401775 3 C -0.078309 0.074460 7.050429 0.032878 -0.099555 -0.032726 4 C -0.089465 -0.029371 0.032878 4.509550 0.202165 0.002336 5 O 0.176139 -0.108364 -0.099555 0.202165 8.613986 0.001038 6 H -0.020028 0.401775 -0.032726 0.002336 0.001038 0.374600 7 H 0.002127 0.015527 0.532844 -0.005144 0.000499 -0.001247 8 O 0.568226 -0.084612 0.004907 -0.001501 -0.043066 -0.002011 9 O -0.001603 0.004024 -0.102200 0.555334 -0.041405 0.000000 10 C -0.000309 -0.126576 -0.399079 -0.034961 0.001971 0.001965 11 C 0.005224 -0.088377 -0.027665 0.006599 0.000078 -0.010983 12 H -0.001398 -0.141678 -0.425831 -0.048434 0.004507 0.004445 13 H -0.000007 0.003104 0.006176 0.001173 -0.000011 -0.000049 14 H -0.000122 0.002658 0.002161 -0.000074 0.000001 0.000286 15 H 0.001069 0.001501 -0.001603 0.000199 -0.000017 -0.003554 16 H 0.000313 -0.014290 0.001023 -0.000023 0.000154 -0.000553 17 H -0.000187 0.001174 -0.000163 0.000095 -0.000588 0.000018 18 H 0.000050 -0.000030 -0.000064 0.000269 -0.000133 0.000000 19 H -0.000029 -0.000056 0.000700 -0.001318 0.000049 0.000000 20 C -0.050126 -0.101462 -0.009007 0.001833 -0.004685 -0.006176 21 C -0.068604 -0.040226 -0.010690 -0.001654 0.011033 0.001500 22 C 0.000951 -0.006154 -0.002997 -0.014497 -0.005408 0.000003 23 C 0.013849 0.057035 -0.018343 -0.060961 -0.020579 -0.000349 7 8 9 10 11 12 1 C 0.002127 0.568226 -0.001603 -0.000309 0.005224 -0.001398 2 C 0.015527 -0.084612 0.004024 -0.126576 -0.088377 -0.141678 3 C 0.532844 0.004907 -0.102200 -0.399079 -0.027665 -0.425831 4 C -0.005144 -0.001501 0.555334 -0.034961 0.006599 -0.048434 5 O 0.000499 -0.043066 -0.041405 0.001971 0.000078 0.004507 6 H -0.001247 -0.002011 0.000000 0.001965 -0.010983 0.004445 7 H 0.569849 0.000000 -0.004430 -0.169790 0.017791 -0.335482 8 O 0.000000 8.186756 -0.000002 0.000015 0.000273 0.000002 9 O -0.004430 -0.000002 8.226385 0.001124 -0.000122 0.030253 10 C -0.169790 0.000015 0.001124 6.325975 0.220043 0.478553 11 C 0.017791 0.000273 -0.000122 0.220043 5.637610 -0.110868 12 H -0.335482 0.000002 0.030253 0.478553 -0.110868 1.669748 13 H 0.011294 0.000000 0.000015 0.410511 -0.033675 -0.056528 14 H -0.000423 -0.000001 0.000000 -0.030524 0.387003 0.003119 15 H 0.005243 -0.000004 -0.000002 -0.050240 0.382684 -0.010791 16 H -0.000023 0.005034 0.000000 0.002366 -0.026586 0.000124 17 H -0.000001 0.003860 0.000002 0.000091 0.001857 0.000057 18 H 0.000007 -0.000001 0.000092 0.001954 -0.000168 -0.000115 19 H -0.000908 0.000000 -0.001827 -0.054221 0.006163 0.006811 20 C -0.001268 -0.008761 0.000097 -0.065768 0.262348 0.014183 21 C -0.000524 -0.012107 0.000222 0.017489 -0.097001 0.005287 22 C -0.001644 0.000294 -0.002078 -0.083342 -0.020425 0.033495 23 C 0.054207 0.000009 -0.076226 -0.043029 -0.066541 -0.465574 13 14 15 16 17 18 1 C -0.000007 -0.000122 0.001069 0.000313 -0.000187 0.000050 2 C 0.003104 0.002658 0.001501 -0.014290 0.001174 -0.000030 3 C 0.006176 0.002161 -0.001603 0.001023 -0.000163 -0.000064 4 C 0.001173 -0.000074 0.000199 -0.000023 0.000095 0.000269 5 O -0.000011 0.000001 -0.000017 0.000154 -0.000588 -0.000133 6 H -0.000049 0.000286 -0.003554 -0.000553 0.000018 0.000000 7 H 0.011294 -0.000423 0.005243 -0.000023 -0.000001 0.000007 8 O 0.000000 -0.000001 -0.000004 0.005034 0.003860 -0.000001 9 O 0.000015 0.000000 -0.000002 0.000000 0.000002 0.000092 10 C 0.410511 -0.030524 -0.050240 0.002366 0.000091 0.001954 11 C -0.033675 0.387003 0.382684 -0.026586 0.001857 -0.000168 12 H -0.056528 0.003119 -0.010791 0.000124 0.000057 -0.000115 13 H 0.408462 -0.002170 0.001333 -0.000022 0.000001 0.000023 14 H -0.002170 0.438946 -0.023301 0.000109 -0.000055 -0.000013 15 H 0.001333 -0.023301 0.519549 -0.002108 -0.000010 0.000001 16 H -0.000022 0.000109 -0.002108 0.381474 -0.001390 -0.000021 17 H 0.000001 -0.000055 -0.000010 -0.001390 0.387325 -0.000361 18 H 0.000023 -0.000013 0.000001 -0.000021 -0.000361 0.399237 19 H -0.011662 0.000086 -0.000100 0.000001 -0.000049 -0.008570 20 C 0.001907 -0.042694 -0.050599 0.394773 -0.036860 0.002586 21 C -0.000631 -0.000204 0.002896 -0.032630 0.389728 -0.045207 22 C 0.000255 0.000792 -0.000036 0.002015 -0.024304 0.393818 23 C -0.015607 0.000967 0.007333 -0.000445 0.001956 -0.018794 19 20 21 22 23 1 C -0.000029 -0.050126 -0.068604 0.000951 0.013849 2 C -0.000056 -0.101462 -0.040226 -0.006154 0.057035 3 C 0.000700 -0.009007 -0.010690 -0.002997 -0.018343 4 C -0.001318 0.001833 -0.001654 -0.014497 -0.060961 5 O 0.000049 -0.004685 0.011033 -0.005408 -0.020579 6 H 0.000000 -0.006176 0.001500 0.000003 -0.000349 7 H -0.000908 -0.001268 -0.000524 -0.001644 0.054207 8 O 0.000000 -0.008761 -0.012107 0.000294 0.000009 9 O -0.001827 0.000097 0.000222 -0.002078 -0.076226 10 C -0.054221 -0.065768 0.017489 -0.083342 -0.043029 11 C 0.006163 0.262348 -0.097001 -0.020425 -0.066541 12 H 0.006811 0.014183 0.005287 0.033495 -0.465574 13 H -0.011662 0.001907 -0.000631 0.000255 -0.015607 14 H 0.000086 -0.042694 -0.000204 0.000792 0.000967 15 H -0.000100 -0.050599 0.002896 -0.000036 0.007333 16 H 0.000001 0.394773 -0.032630 0.002015 -0.000445 17 H -0.000049 -0.036860 0.389728 -0.024304 0.001956 18 H -0.008570 0.002586 -0.045207 0.393818 -0.018794 19 H 0.661099 -0.000612 0.007751 -0.048587 0.342260 20 C -0.000612 5.563461 0.483339 -0.099758 -0.021202 21 C 0.007751 0.483339 5.601388 0.292806 -0.180636 22 C -0.048587 -0.099758 0.292806 5.274856 0.387418 23 C 0.342260 -0.021202 -0.180636 0.387418 6.455884 Mulliken charges: 1 1 C 0.939570 2 C -0.370375 3 C -0.497345 4 C 0.974971 5 O -0.687809 6 H 0.289708 7 H 0.311496 8 O -0.617311 9 O -0.587654 10 C -0.404217 11 C -0.445262 12 H 0.346115 13 H 0.276107 14 H 0.263455 15 H 0.220557 16 H 0.290706 17 H 0.277803 18 H 0.275443 19 H 0.103021 20 C -0.225547 21 C -0.323325 22 C -0.077474 23 C -0.332633 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.939570 2 C -0.080667 3 C 0.160266 4 C 0.974971 5 O -0.687809 8 O -0.617311 9 O -0.587654 10 C -0.128110 11 C 0.038750 20 C 0.065159 21 C -0.045522 22 C 0.197969 23 C -0.229612 Electronic spatial extent (au): = 1600.7486 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1946 Y= 6.0310 Z= -2.4699 Tot= 6.8768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.0353 YY= -83.9050 ZZ= -69.6158 XY= -2.7841 XZ= 1.5752 YZ= -0.3898 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.5166 YY= -3.3863 ZZ= 10.9029 XY= -2.7841 XZ= 1.5752 YZ= -0.3898 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.4970 YYY= 8.6363 ZZZ= 18.1318 XYY= 15.6481 XXY= 19.5965 XXZ= -9.8141 XZZ= -3.6182 YZZ= 0.8938 YYZ= -12.6882 XYZ= -0.7795 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -910.6390 YYYY= -797.6842 ZZZZ= -446.5332 XXXY= 0.5915 XXXZ= 12.9850 YYYX= -27.7287 YYYZ= -11.4138 ZZZX= 2.8610 ZZZY= -21.6108 XXYY= -281.2993 XXZZ= -198.4625 YYZZ= -217.5111 XXYZ= -3.3981 YYXZ= 0.8810 ZZXY= 3.5264 N-N= 8.696709216893D+02 E-N=-3.156051483169D+03 KE= 6.055527556708D+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 0.016434489 0.009495982 -0.024782101 2 6 0.031530551 -0.022092947 -0.047660681 3 6 0.075628113 -0.016362099 -0.209540647 4 6 -0.024079823 -0.039178329 0.002534119 5 8 -0.000037241 0.013874462 -0.008698153 6 1 -0.010515821 -0.017211684 -0.021092232 7 1 0.010484385 0.019237158 -0.142183801 8 8 -0.007144380 0.000675085 -0.007975047 9 8 -0.009467350 -0.005753854 -0.048850309 10 6 0.041203439 0.129802938 0.053626968 11 6 -0.002068858 0.024417584 0.029708991 12 1 -0.062639219 0.085153868 0.179426545 13 1 -0.002934607 -0.018141549 0.005896824 14 1 -0.004172262 -0.005562961 -0.007739175 15 1 -0.004771907 -0.002316155 0.013761811 16 1 -0.011748830 -0.003936816 0.003647677 17 1 -0.004951707 0.011093456 -0.002249806 18 1 -0.007978642 0.014221745 -0.008800991 19 1 0.048188882 0.003874037 -0.078469886 20 6 -0.000446787 -0.001545034 0.030085762 21 6 0.022032817 -0.013476722 0.055589994 22 6 0.008743325 0.054794480 -0.095583023 23 6 -0.101288565 -0.221062647 0.329347161 ------------------------------------------------------------------- Cartesian Forces: Max 0.329347161 RMS 0.070381164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.188422675 RMS 0.038035378 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 --- 0.00544 0.00789 0.01050 0.01120 0.01209 Eigenvalues --- 0.01352 0.01409 0.01888 0.01902 0.01988 Eigenvalues --- 0.02123 0.02333 0.02448 0.03350 0.03689 Eigenvalues --- 0.04392 0.04468 0.05607 0.06169 0.07927 Eigenvalues --- 0.09266 0.09542 0.10083 0.10698 0.11722 Eigenvalues --- 0.11892 0.13530 0.14222 0.15953 0.15996 Eigenvalues --- 0.16000 0.16476 0.20014 0.20646 0.21918 Eigenvalues --- 0.22998 0.24640 0.25000 0.25000 0.27442 Eigenvalues --- 0.29715 0.30284 0.31276 0.31541 0.33045 Eigenvalues --- 0.33283 0.34088 0.34089 0.34703 0.35061 Eigenvalues --- 0.35075 0.35075 0.35729 0.35759 0.43460 Eigenvalues --- 0.45348 0.50917 0.55338 0.55945 1.05961 Eigenvalues --- 1.059721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.97799081D-01 EMin= 5.43983566D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.19424259 RMS(Int)= 0.01088286 Iteration 2 RMS(Cart)= 0.01993514 RMS(Int)= 0.00213545 Iteration 3 RMS(Cart)= 0.00042891 RMS(Int)= 0.00213092 Iteration 4 RMS(Cart)= 0.00000358 RMS(Int)= 0.00213092 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00213092 Iteration 1 RMS(Cart)= 0.00084283 RMS(Int)= 0.00017137 Iteration 2 RMS(Cart)= 0.00015722 RMS(Int)= 0.00018513 Iteration 3 RMS(Cart)= 0.00003859 RMS(Int)= 0.00019216 Iteration 4 RMS(Cart)= 0.00000955 RMS(Int)= 0.00019408 Iteration 5 RMS(Cart)= 0.00000236 RMS(Int)= 0.00019457 Iteration 6 RMS(Cart)= 0.00000059 RMS(Int)= 0.00019469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81847 -0.01294 0.00000 -0.01136 -0.01148 2.80700 R2 2.63407 0.00329 0.00000 0.00138 0.00128 2.63535 R3 2.26338 -0.00689 0.00000 -0.00281 -0.00281 2.26057 R4 2.52413 0.05431 0.00000 0.03382 0.03525 2.55938 R5 2.04508 -0.01995 0.00000 -0.01686 -0.01686 2.02821 R6 4.15740 0.10919 0.00000 0.00000 0.00000 4.15740 R7 2.81849 0.04176 0.00000 0.03741 0.03754 2.85603 R8 2.04507 0.03218 0.00000 0.02769 0.02600 2.07107 R9 1.95592 0.16836 0.00000 0.12005 0.11415 2.07006 R10 4.15740 0.18842 0.00000 0.00000 0.00000 4.15740 R11 2.63403 0.00004 0.00000 -0.00059 -0.00054 2.63349 R12 2.26342 0.01092 0.00000 0.00445 0.00445 2.26788 R13 1.74683 0.07097 0.00000 0.07063 0.07946 1.82630 R14 2.91013 -0.02747 0.00000 -0.02188 -0.02344 2.88669 R15 2.08557 0.06648 0.00000 0.04503 0.04408 2.12966 R16 2.07182 -0.00976 0.00000 -0.00846 -0.00846 2.06336 R17 2.52631 0.08668 0.00000 0.04910 0.05056 2.57688 R18 2.08557 -0.00957 0.00000 -0.00840 -0.00840 2.07717 R19 2.07180 -0.01190 0.00000 -0.01031 -0.01031 2.06149 R20 2.85755 -0.02440 0.00000 -0.02293 -0.02299 2.83456 R21 2.05576 -0.01279 0.00000 -0.01092 -0.01092 2.04483 R22 2.05553 -0.01169 0.00000 -0.00998 -0.00998 2.04555 R23 2.05553 -0.01446 0.00000 -0.01235 -0.01235 2.04318 R24 2.79504 -0.08596 0.00000 -0.11420 -0.11419 2.68084 R25 2.53845 -0.00599 0.00000 -0.00666 -0.00622 2.53224 R26 2.77272 -0.01009 0.00000 -0.01018 -0.01008 2.76264 R27 2.84842 -0.07922 0.00000 -0.06872 -0.06989 2.77853 A1 1.87693 -0.00100 0.00000 -0.00261 -0.00269 1.87424 A2 2.26470 0.00277 0.00000 0.00360 0.00342 2.26811 A3 2.14156 -0.00177 0.00000 -0.00099 -0.00116 2.14040 A4 1.88741 0.00788 0.00000 0.00965 0.00955 1.89696 A5 2.12998 -0.00695 0.00000 -0.00847 -0.00893 2.12104 A6 2.26580 -0.00093 0.00000 -0.00118 -0.00158 2.26422 A7 1.88740 -0.01872 0.00000 -0.01519 -0.01547 1.87193 A8 2.26580 0.05201 0.00000 0.06964 0.07089 2.33669 A9 2.18140 -0.04327 0.00000 -0.05873 -0.06142 2.11998 A10 2.12998 -0.03330 0.00000 -0.05446 -0.05848 2.07150 A11 1.70498 0.07599 0.00000 0.10220 0.10790 1.81288 A12 1.87694 -0.00872 0.00000 -0.00908 -0.00898 1.86795 A13 2.26467 0.00647 0.00000 0.00668 0.00610 2.27077 A14 2.14158 0.00225 0.00000 0.00241 0.00195 2.14353 A15 1.89610 0.02054 0.00000 0.01722 0.01753 1.91363 A16 1.91174 -0.01233 0.00000 0.00744 -0.00018 1.91156 A17 1.91868 -0.01646 0.00000 -0.02881 -0.02726 1.89142 A18 2.01421 0.00639 0.00000 0.01207 0.01169 2.02591 A19 1.84947 0.02149 0.00000 0.03204 0.03443 1.88391 A20 1.46047 -0.01390 0.00000 -0.05014 -0.04619 1.41427 A21 2.21613 0.01387 0.00000 0.02636 0.02540 2.24153 A22 1.91167 -0.00001 0.00000 -0.00116 -0.00007 1.91160 A23 1.91878 0.00131 0.00000 0.00088 0.00072 1.91949 A24 1.95335 -0.00721 0.00000 -0.00676 -0.00853 1.94481 A25 1.84944 -0.00240 0.00000 -0.00284 -0.00304 1.84640 A26 1.89236 0.01310 0.00000 0.01916 0.02011 1.91248 A27 1.93506 -0.00429 0.00000 -0.00871 -0.00858 1.92648 A28 2.36534 0.08241 0.00000 0.09115 0.08168 2.44702 A29 2.43692 0.03447 0.00000 0.02279 0.02411 2.46103 A30 2.07093 -0.00424 0.00000 -0.00251 -0.00284 2.06809 A31 2.10169 0.01013 0.00000 0.00723 0.00776 2.10944 A32 2.10845 -0.00668 0.00000 -0.00571 -0.00609 2.10236 A33 2.10718 -0.00020 0.00000 0.00115 0.00079 2.10797 A34 2.06886 0.00815 0.00000 0.01103 0.01066 2.07953 A35 2.10696 -0.00773 0.00000 -0.01175 -0.01127 2.09568 A36 2.06897 -0.00119 0.00000 -0.00331 -0.00256 2.06641 A37 2.26822 -0.02231 0.00000 -0.02590 -0.02497 2.24325 A38 1.84380 0.02362 0.00000 0.03193 0.02970 1.87350 A39 1.84559 0.01193 0.00000 0.01904 0.01862 1.86420 A40 2.11560 -0.02347 0.00000 -0.02356 -0.02226 2.09334 A41 1.57635 0.02872 0.00000 0.03686 0.03808 1.61443 D1 0.00004 0.00495 0.00000 0.00947 0.00953 0.00957 D2 -3.14157 0.03035 0.00000 0.05143 0.05228 -3.08929 D3 -3.14159 -0.01309 0.00000 -0.02161 -0.02208 3.11952 D4 -0.00002 0.01231 0.00000 0.02036 0.02067 0.02065 D5 0.00001 -0.00213 0.00000 -0.00307 -0.00362 -0.00361 D6 -3.14155 0.01434 0.00000 0.02532 0.02515 -3.11640 D7 -0.00007 -0.00552 0.00000 -0.01152 -0.01104 -0.01111 D8 3.14154 0.04081 0.00000 0.07766 0.07726 -3.06438 D9 1.98345 0.05434 0.00000 0.07771 0.08188 2.06533 D10 3.14154 -0.03356 0.00000 -0.05783 -0.05842 3.08313 D11 -0.00002 0.01277 0.00000 0.03134 0.02988 0.02985 D12 -1.15812 0.02631 0.00000 0.03139 0.03450 -1.12362 D13 0.00008 0.00432 0.00000 0.00986 0.00893 0.00901 D14 3.14154 0.02946 0.00000 0.05725 0.05533 -3.08632 D15 -3.14154 -0.03765 0.00000 -0.07094 -0.06358 3.07807 D16 -0.00008 -0.01252 0.00000 -0.02355 -0.01718 -0.01726 D17 -2.28232 0.02093 0.00000 0.02821 0.02644 -2.25589 D18 0.85914 0.04607 0.00000 0.07560 0.07283 0.93197 D19 -0.38297 0.06944 0.00000 0.10153 0.10166 -0.28130 D20 1.68613 0.08749 0.00000 0.13883 0.13774 1.82386 D21 -0.00005 -0.00112 0.00000 -0.00370 -0.00291 -0.00296 D22 -3.14152 -0.02408 0.00000 -0.04700 -0.04513 3.09653 D23 2.81985 0.01404 0.00000 0.03574 0.03544 2.85529 D24 0.79443 0.01620 0.00000 0.03933 0.03874 0.83317 D25 -1.36408 0.02585 0.00000 0.05466 0.05513 -1.30895 D26 0.79441 0.00462 0.00000 0.00923 0.00970 0.80411 D27 -1.23101 0.00678 0.00000 0.01282 0.01300 -1.21801 D28 2.89366 0.01642 0.00000 0.02815 0.02940 2.92306 D29 -1.85336 -0.00585 0.00000 -0.01470 -0.01435 -1.86771 D30 2.40441 -0.00369 0.00000 -0.01111 -0.01105 2.39336 D31 0.24590 0.00596 0.00000 0.00422 0.00534 0.25124 D32 0.60114 0.06763 0.00000 0.12485 0.12336 0.72449 D33 -1.30474 0.03250 0.00000 0.05735 0.05910 -1.24564 D34 2.67003 0.05383 0.00000 0.11261 0.11034 2.78037 D35 0.76416 0.01869 0.00000 0.04510 0.04608 0.81024 D36 -1.40169 0.06609 0.00000 0.12876 0.12613 -1.27556 D37 2.97562 0.03095 0.00000 0.06125 0.06188 3.03750 D38 2.25138 0.02295 0.00000 0.03472 0.03705 2.28843 D39 0.50206 -0.01116 0.00000 -0.01415 -0.01299 0.48906 D40 -2.13547 0.00313 0.00000 0.02022 0.01563 -2.11984 D41 2.39840 -0.03099 0.00000 -0.02865 -0.03442 2.36398 D42 -0.29851 0.02091 0.00000 0.02521 0.02582 -0.27268 D43 -2.04783 -0.01320 0.00000 -0.02366 -0.02422 -2.07205 D44 2.68681 0.00103 0.00000 0.00121 0.00037 2.68718 D45 -0.52413 -0.01215 0.00000 -0.01538 -0.01701 -0.54114 D46 -1.48590 0.00523 0.00000 0.00832 0.00834 -1.47756 D47 1.58635 -0.00795 0.00000 -0.00828 -0.00905 1.57730 D48 0.53748 0.00764 0.00000 0.01128 0.01160 0.54908 D49 -2.67346 -0.00554 0.00000 -0.00531 -0.00579 -2.67924 D50 -3.08672 0.01330 0.00000 0.01324 0.01381 -3.07291 D51 0.03406 0.02643 0.00000 0.03816 0.03867 0.07273 D52 -0.01597 -0.00005 0.00000 -0.00357 -0.00377 -0.01975 D53 3.10480 0.01308 0.00000 0.02135 0.02109 3.12589 D54 0.19942 0.00477 0.00000 0.00590 0.00569 0.20511 D55 -2.51834 0.01027 0.00000 0.00715 0.00774 -2.51060 D56 -2.92181 -0.00798 0.00000 -0.01838 -0.01866 -2.94047 D57 0.64362 -0.00248 0.00000 -0.01713 -0.01661 0.62701 D58 2.67780 0.01030 0.00000 0.01113 0.01095 2.68875 D59 0.78060 -0.01735 0.00000 -0.03017 -0.03007 0.75053 D60 -0.95459 0.01342 0.00000 0.02028 0.01861 -0.93597 D61 -2.85179 -0.01423 0.00000 -0.02102 -0.02240 -2.87420 Item Value Threshold Converged? Maximum Force 0.128062 0.000450 NO RMS Force 0.031807 0.000300 NO Maximum Displacement 0.792310 0.001800 NO RMS Displacement 0.199433 0.001200 NO Predicted change in Energy=-1.527896D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001473 -0.419662 -0.080057 2 6 0 0.696416 1.025074 0.081465 3 6 0 -0.644588 1.197062 0.001205 4 6 0 -1.257682 -0.163857 -0.235821 5 8 0 -0.210539 -1.082760 -0.270173 6 1 0 1.475988 1.754043 0.194641 7 1 0 -1.299178 2.076064 0.002112 8 8 0 2.055330 -0.985549 -0.092537 9 8 0 -2.402165 -0.474862 -0.419379 10 6 0 -1.122045 1.790070 1.947332 11 6 0 0.271285 2.338157 2.250159 12 1 0 -1.220407 1.601914 0.840548 13 1 0 -1.857755 2.547047 2.226483 14 1 0 0.277892 2.792284 3.251134 15 1 0 0.513391 3.144689 1.556658 16 1 0 2.330613 1.539610 1.948614 17 1 0 1.775792 -0.772452 2.507334 18 1 0 -0.550036 -1.346447 3.259364 19 1 0 -2.387687 0.143625 2.770950 20 6 0 1.311461 1.259661 2.180677 21 6 0 1.010271 -0.007218 2.496764 22 6 0 -0.366053 -0.372240 2.828001 23 6 0 -1.250881 0.432789 1.973081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485399 0.000000 3 C 2.308661 1.354367 0.000000 4 C 2.278921 2.309270 1.511346 0.000000 5 O 1.394566 2.321460 2.336585 1.393582 0.000000 6 H 2.241789 1.073284 2.201019 3.366986 3.332848 7 H 3.395349 2.256828 1.095963 2.252905 3.352230 8 O 1.196244 2.433008 3.473058 3.416395 2.274898 9 O 3.420956 3.478772 2.461971 1.200108 2.279261 10 C 3.674582 2.715415 2.089745 2.932983 3.741834 11 C 3.683565 2.570634 2.683043 3.844206 4.276319 12 H 3.141820 2.140831 1.095431 2.068310 3.075875 13 H 4.721935 3.666236 2.871602 3.711069 4.703415 14 H 4.683695 3.653080 3.736006 4.822407 5.258720 15 H 3.952424 2.588911 2.748382 4.158865 4.661835 16 H 3.117831 2.534086 3.572333 4.533147 4.272855 17 H 2.723715 3.206398 4.002237 4.134882 3.428752 18 H 3.797084 4.156536 4.134487 3.757074 3.555618 19 H 4.464520 4.185925 3.437966 3.226783 3.936042 20 C 2.833220 2.200000 2.929188 3.803467 3.716191 21 C 2.609635 2.645335 3.227485 3.554598 3.209845 22 C 3.213904 3.259568 3.245161 3.197723 3.182406 23 C 3.164671 2.778664 2.200000 2.288073 2.900239 6 7 8 9 10 6 H 0.000000 7 H 2.800413 0.000000 8 O 2.814867 4.542594 0.000000 9 O 4.514987 2.810953 4.498543 0.000000 10 C 3.134166 1.974095 4.686239 3.517094 0.000000 11 C 2.453090 2.754771 4.440503 4.710292 1.527571 12 H 2.776848 0.966435 4.277390 2.701290 1.126965 13 H 3.983852 2.341294 5.759281 4.053258 1.091883 14 H 3.443186 3.681883 5.348967 5.597286 2.159665 15 H 2.171538 2.616100 4.707046 5.050380 2.159229 16 H 1.962851 4.153557 3.258605 5.662569 3.461730 17 H 3.438256 4.883198 2.623524 5.109750 3.908654 18 H 4.807321 4.783773 4.260683 4.209893 3.447661 19 H 4.915160 3.547624 5.405089 3.249760 2.234049 20 C 2.053246 3.496869 3.280520 4.853852 2.501546 21 C 2.935762 3.987092 2.958675 4.513015 2.842338 22 C 3.853411 3.853643 3.843018 3.834288 2.454116 23 C 3.513456 2.566593 4.148432 2.805914 1.363625 11 12 13 14 15 11 C 0.000000 12 H 2.180414 0.000000 13 H 2.139394 1.794521 0.000000 14 H 1.099193 3.077792 2.381394 0.000000 15 H 1.090895 2.428791 2.535384 1.746682 0.000000 16 H 2.229224 3.720408 4.316777 2.734852 2.456054 17 H 3.464905 4.170491 4.929566 3.937549 4.223912 18 H 3.907605 3.872067 4.235124 4.220738 4.919389 19 H 3.486736 2.686187 2.520657 3.788308 4.347084 20 C 1.499983 2.885037 3.421022 2.136137 2.140011 21 C 2.471375 3.210651 3.850051 2.990429 3.326440 22 C 2.843652 2.928682 3.333052 3.256980 3.841682 23 C 2.454422 1.628009 2.214181 3.088330 3.261972 16 17 18 19 20 16 H 0.000000 17 H 2.442463 0.000000 18 H 4.283169 2.510876 0.000000 19 H 4.988724 4.271212 2.415746 0.000000 20 C 1.082080 2.109926 3.379428 3.908664 0.000000 21 C 2.106288 1.082460 2.193092 3.412338 1.340003 22 C 3.420600 2.202385 1.081205 2.087193 2.428205 23 C 3.748700 3.301330 2.304646 1.418640 2.700446 21 22 23 21 C 0.000000 22 C 1.461925 0.000000 23 C 2.362341 1.470334 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067673 1.320555 -0.256410 2 6 0 0.152301 0.623988 -1.196250 3 6 0 0.403722 -0.705710 -1.141471 4 6 0 1.527292 -0.909060 -0.151316 5 8 0 1.871265 0.349029 0.339568 6 1 0 -0.536784 1.166968 -1.814533 7 1 0 0.024122 -1.573963 -1.692083 8 8 0 1.183986 2.487524 -0.020500 9 8 0 2.102448 -1.912135 0.170082 10 6 0 -1.353539 -1.443411 -0.284228 11 6 0 -2.215744 -0.273231 -0.754074 12 1 0 -0.362236 -1.419703 -0.819771 13 1 0 -1.859011 -2.373096 -0.553288 14 1 0 -3.262707 -0.451166 -0.470467 15 1 0 -2.208463 -0.218753 -1.843584 16 1 0 -1.955601 1.940103 -0.700081 17 1 0 -0.898108 2.003956 1.500659 18 1 0 -0.636268 -0.118284 2.816727 19 1 0 -0.741716 -2.259576 1.703364 20 6 0 -1.748417 1.023800 -0.163089 21 6 0 -1.177293 1.060895 1.048541 22 6 0 -0.919070 -0.181167 1.775059 23 6 0 -0.541060 -1.198632 0.783214 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1968737 1.0261947 0.7650070 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 848.2702372310 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.45D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.763684 0.059231 -0.028306 -0.642244 Ang= 80.42 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.175790821 A.U. after 18 cycles NFock= 18 Conv=0.92D-08 -V/T= 2.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005772071 0.001919876 -0.012522743 2 6 -0.011858602 -0.001320214 -0.039698854 3 6 0.073189641 -0.041114610 -0.189155168 4 6 -0.019044681 -0.014181362 -0.007124871 5 8 0.002810019 0.009189379 0.000812863 6 1 -0.008732682 -0.006459266 -0.024802572 7 1 0.028393207 0.004400434 -0.113852656 8 8 -0.009170605 0.004373591 0.000060196 9 8 0.016722849 0.008828880 -0.008212273 10 6 0.010759128 0.110668350 0.015859605 11 6 -0.002044069 0.016823656 0.011213096 12 1 -0.049506389 0.092420559 0.170139376 13 1 -0.007453398 -0.021675951 0.009539326 14 1 0.000431955 -0.004861885 -0.006698157 15 1 -0.000702055 0.000679600 0.001521167 16 1 -0.005392432 -0.003108429 0.006055555 17 1 -0.003435944 0.007544633 0.000366589 18 1 -0.007744967 0.008456010 -0.007217128 19 1 0.049331150 0.011451601 -0.073194801 20 6 0.009165087 -0.011279704 0.025981683 21 6 0.020305144 -0.008649431 0.051018941 22 6 0.005284845 0.037977026 -0.093348836 23 6 -0.097079271 -0.202082741 0.283259664 ------------------------------------------------------------------- Cartesian Forces: Max 0.283259664 RMS 0.062212852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.139780907 RMS 0.025870624 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= -1.12D-01 DEPred=-1.53D-01 R= 7.31D-01 TightC=F SS= 1.41D+00 RLast= 4.75D-01 DXNew= 5.0454D-01 1.4262D+00 Trust test= 7.31D-01 RLast= 4.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.28783377 RMS(Int)= 0.03428316 Iteration 2 RMS(Cart)= 0.09689279 RMS(Int)= 0.01352544 Iteration 3 RMS(Cart)= 0.01192458 RMS(Int)= 0.01282931 Iteration 4 RMS(Cart)= 0.00063642 RMS(Int)= 0.01282872 Iteration 5 RMS(Cart)= 0.00005026 RMS(Int)= 0.01282872 Iteration 6 RMS(Cart)= 0.00000395 RMS(Int)= 0.01282872 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.01282872 Iteration 1 RMS(Cart)= 0.00483960 RMS(Int)= 0.00088118 Iteration 2 RMS(Cart)= 0.00075515 RMS(Int)= 0.00094355 Iteration 3 RMS(Cart)= 0.00016900 RMS(Int)= 0.00097190 Iteration 4 RMS(Cart)= 0.00003825 RMS(Int)= 0.00097890 Iteration 5 RMS(Cart)= 0.00000864 RMS(Int)= 0.00098051 Iteration 6 RMS(Cart)= 0.00000195 RMS(Int)= 0.00098087 Iteration 7 RMS(Cart)= 0.00000044 RMS(Int)= 0.00098095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80700 -0.00705 -0.02295 0.00000 -0.02292 2.78408 R2 2.63535 -0.00223 0.00255 0.00000 0.00417 2.63951 R3 2.26057 -0.01015 -0.00562 0.00000 -0.00562 2.25496 R4 2.55938 -0.00145 0.07050 0.00000 0.07667 2.63606 R5 2.02821 -0.01335 -0.03373 0.00000 -0.03372 1.99449 R6 4.15740 0.07948 0.00000 0.00000 0.00000 4.15740 R7 2.85603 0.00097 0.07507 0.00000 0.07401 2.93004 R8 2.07107 -0.00030 0.05199 0.00000 0.04126 2.11233 R9 2.07006 0.12760 0.22829 0.00000 0.18644 2.25650 R10 4.15740 0.13978 0.00000 0.00000 0.00000 4.15740 R11 2.63349 -0.00382 -0.00109 0.00000 -0.00014 2.63335 R12 2.26788 -0.01698 0.00891 0.00000 0.00891 2.27679 R13 1.82630 0.07630 0.15893 0.00000 0.20970 2.03600 R14 2.88669 -0.00948 -0.04689 0.00000 -0.05617 2.83052 R15 2.12966 0.01874 0.08816 0.00000 0.07928 2.20893 R16 2.06336 -0.00757 -0.01692 0.00000 -0.01692 2.04644 R17 2.57688 0.10186 0.10113 0.00000 0.10821 2.68508 R18 2.07717 -0.00811 -0.01679 0.00000 -0.01678 2.06040 R19 2.06149 -0.00062 -0.02062 0.00000 -0.02062 2.04088 R20 2.83456 0.01275 -0.04598 0.00000 -0.03905 2.79551 R21 2.04483 -0.00718 -0.02184 0.00000 -0.02182 2.02301 R22 2.04555 -0.00776 -0.01996 0.00000 -0.01995 2.02560 R23 2.04318 -0.00918 -0.02469 0.00000 -0.02469 2.01849 R24 2.68084 -0.08303 -0.22839 0.00000 -0.22838 2.45247 R25 2.53224 -0.00250 -0.01243 0.00000 -0.01259 2.51964 R26 2.76264 -0.00731 -0.02017 0.00000 -0.02395 2.73869 R27 2.77853 -0.06489 -0.13978 0.00000 -0.14771 2.63082 A1 1.87424 0.00050 -0.00538 0.00000 -0.00541 1.86883 A2 2.26811 0.00035 0.00684 0.00000 0.00540 2.27351 A3 2.14040 -0.00100 -0.00232 0.00000 -0.00363 2.13677 A4 1.89696 -0.00213 0.01911 0.00000 0.01521 1.91217 A5 2.12104 0.00107 -0.01787 0.00000 -0.01946 2.10159 A6 2.26422 0.00049 -0.00316 0.00000 -0.00390 2.26032 A7 1.87193 0.00370 -0.03094 0.00000 -0.02724 1.84469 A8 2.33669 0.00814 0.14178 0.00000 0.13227 2.46896 A9 2.11998 -0.01387 -0.12283 0.00000 -0.13197 1.98802 A10 2.07150 -0.01326 -0.11696 0.00000 -0.12322 1.94828 A11 1.81288 0.01551 0.21580 0.00000 0.24200 2.05488 A12 1.86795 -0.00609 -0.01797 0.00000 -0.02047 1.84748 A13 2.27077 -0.00056 0.01220 0.00000 0.01016 2.28093 A14 2.14353 0.00645 0.00390 0.00000 0.00336 2.14689 A15 1.91363 0.00398 0.03505 0.00000 0.03743 1.95106 A16 1.91156 -0.01288 -0.00036 0.00000 -0.04140 1.87016 A17 1.89142 0.00899 -0.05451 0.00000 -0.04121 1.85021 A18 2.02591 -0.00691 0.02339 0.00000 0.01822 2.04412 A19 1.88391 0.01388 0.06887 0.00000 0.08019 1.96410 A20 1.41427 -0.00757 -0.09238 0.00000 -0.07200 1.34228 A21 2.24153 -0.00047 0.05080 0.00000 0.04321 2.28474 A22 1.91160 0.00024 -0.00013 0.00000 0.00705 1.91864 A23 1.91949 0.00400 0.00143 0.00000 0.00070 1.92020 A24 1.94481 -0.00728 -0.01706 0.00000 -0.02939 1.91542 A25 1.84640 -0.00099 -0.00608 0.00000 -0.00753 1.83887 A26 1.91248 0.00421 0.04022 0.00000 0.04589 1.95836 A27 1.92648 0.00020 -0.01716 0.00000 -0.01546 1.91102 A28 2.44702 0.02598 0.16336 0.00000 0.11023 2.55725 A29 2.46103 0.06071 0.04823 0.00000 0.05180 2.51283 A30 2.06809 -0.00613 -0.00568 0.00000 -0.00905 2.05904 A31 2.10944 0.01422 0.01552 0.00000 0.02148 2.13092 A32 2.10236 -0.00876 -0.01218 0.00000 -0.01597 2.08639 A33 2.10797 -0.00042 0.00157 0.00000 0.00021 2.10818 A34 2.07953 0.00504 0.02133 0.00000 0.01989 2.09942 A35 2.09568 -0.00466 -0.02255 0.00000 -0.02137 2.07432 A36 2.06641 -0.00267 -0.00511 0.00000 -0.00083 2.06559 A37 2.24325 -0.01795 -0.04994 0.00000 -0.04358 2.19967 A38 1.87350 0.02324 0.05940 0.00000 0.04541 1.91891 A39 1.86420 0.00946 0.03723 0.00000 0.03242 1.89663 A40 2.09334 -0.00615 -0.04452 0.00000 -0.03192 2.06143 A41 1.61443 0.02406 0.07616 0.00000 0.08077 1.69519 D1 0.00957 0.00144 0.01906 0.00000 0.01922 0.02879 D2 -3.08929 0.01433 0.10456 0.00000 0.10784 -2.98145 D3 3.11952 -0.00386 -0.04415 0.00000 -0.04614 3.07338 D4 0.02065 0.00903 0.04134 0.00000 0.04248 0.06313 D5 -0.00361 0.00081 -0.00725 0.00000 -0.00964 -0.01326 D6 -3.11640 0.00561 0.05029 0.00000 0.04922 -3.06717 D7 -0.01111 -0.00294 -0.02207 0.00000 -0.02003 -0.03113 D8 -3.06438 0.01826 0.15452 0.00000 0.14847 -2.91591 D9 2.06533 0.01179 0.16376 0.00000 0.18627 2.25161 D10 3.08313 -0.01721 -0.11683 0.00000 -0.11959 2.96354 D11 0.02985 0.00399 0.05976 0.00000 0.04891 0.07876 D12 -1.12362 -0.00249 0.06900 0.00000 0.08671 -1.03691 D13 0.00901 0.00344 0.01787 0.00000 0.01391 0.02293 D14 -3.08632 0.00820 0.11066 0.00000 0.10221 -2.98410 D15 3.07807 -0.01287 -0.12716 0.00000 -0.08463 2.99344 D16 -0.01726 -0.00810 -0.03437 0.00000 0.00367 -0.01359 D17 -2.25589 0.00844 0.05287 0.00000 0.03509 -2.22080 D18 0.93197 0.01321 0.14566 0.00000 0.12339 1.05535 D19 -0.28130 -0.01267 0.20333 0.00000 0.18377 -0.09754 D20 1.82386 -0.00342 0.27547 0.00000 0.25266 2.07652 D21 -0.00296 -0.00253 -0.00582 0.00000 -0.00249 -0.00546 D22 3.09653 -0.00706 -0.09026 0.00000 -0.08200 3.01453 D23 2.85529 0.01354 0.07088 0.00000 0.07074 2.92603 D24 0.83317 0.01232 0.07747 0.00000 0.07538 0.90855 D25 -1.30895 0.01424 0.11027 0.00000 0.11369 -1.19526 D26 0.80411 -0.00106 0.01941 0.00000 0.02079 0.82490 D27 -1.21801 -0.00228 0.02601 0.00000 0.02542 -1.19258 D28 2.92306 -0.00036 0.05880 0.00000 0.06374 2.98680 D29 -1.86771 -0.00396 -0.02871 0.00000 -0.02715 -1.89486 D30 2.39336 -0.00519 -0.02211 0.00000 -0.02252 2.37084 D31 0.25124 -0.00327 0.01068 0.00000 0.01579 0.26704 D32 0.72449 0.00227 0.24671 0.00000 0.22671 0.95120 D33 -1.24564 0.00881 0.11820 0.00000 0.12842 -1.11722 D34 2.78037 0.01384 0.22067 0.00000 0.19784 2.97821 D35 0.81024 0.02038 0.09216 0.00000 0.09955 0.90979 D36 -1.27556 0.01186 0.25226 0.00000 0.22470 -1.05086 D37 3.03750 0.01841 0.12375 0.00000 0.12641 -3.11928 D38 2.28843 0.02381 0.07410 0.00000 0.08762 2.37606 D39 0.48906 -0.00947 -0.02599 0.00000 -0.01902 0.47004 D40 -2.11984 0.00604 0.03126 0.00000 0.00641 -2.11342 D41 2.36398 -0.02724 -0.06883 0.00000 -0.10023 2.26375 D42 -0.27268 0.01784 0.05164 0.00000 0.05484 -0.21784 D43 -2.07205 -0.01543 -0.04845 0.00000 -0.05180 -2.12386 D44 2.68718 0.00722 0.00075 0.00000 -0.00380 2.68338 D45 -0.54114 -0.00217 -0.03402 0.00000 -0.04307 -0.58422 D46 -1.47756 0.00560 0.01667 0.00000 0.01627 -1.46129 D47 1.57730 -0.00379 -0.01810 0.00000 -0.02300 1.55430 D48 0.54908 0.00700 0.02320 0.00000 0.02495 0.57403 D49 -2.67924 -0.00240 -0.01157 0.00000 -0.01432 -2.69357 D50 -3.07291 0.00835 0.02762 0.00000 0.03048 -3.04243 D51 0.07273 0.02268 0.07734 0.00000 0.08036 0.15309 D52 -0.01975 -0.00107 -0.00754 0.00000 -0.00901 -0.02876 D53 3.12589 0.01326 0.04218 0.00000 0.04087 -3.11642 D54 0.20511 0.00300 0.01137 0.00000 0.00950 0.21460 D55 -2.51060 0.00226 0.01547 0.00000 0.01868 -2.49192 D56 -2.94047 -0.01111 -0.03732 0.00000 -0.04017 -2.98064 D57 0.62701 -0.01185 -0.03322 0.00000 -0.03099 0.59602 D58 2.68875 0.00811 0.02190 0.00000 0.01976 2.70851 D59 0.75053 -0.01670 -0.06014 0.00000 -0.06010 0.69042 D60 -0.93597 0.01571 0.03723 0.00000 0.02639 -0.90958 D61 -2.87420 -0.00910 -0.04481 0.00000 -0.05347 -2.92767 Item Value Threshold Converged? Maximum Force 0.099785 0.000450 NO RMS Force 0.020803 0.000300 NO Maximum Displacement 1.556406 0.001800 NO RMS Displacement 0.346703 0.001200 NO Predicted change in Energy=-2.044618D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.746008 -0.832820 -0.099312 2 6 0 0.649378 0.568063 0.346458 3 6 0 -0.619855 1.065668 0.050995 4 6 0 -1.364654 -0.086940 -0.670702 5 8 0 -0.472103 -1.156655 -0.701229 6 1 0 1.503782 1.075921 0.701464 7 1 0 -1.192044 2.024315 -0.004377 8 8 0 1.673003 -1.584091 -0.086239 9 8 0 -2.424800 -0.100178 -1.242994 10 6 0 -1.125160 1.825522 2.121717 11 6 0 0.176836 2.518570 2.382550 12 1 0 -1.164302 1.584209 0.978649 13 1 0 -1.898998 2.519220 2.426180 14 1 0 0.170788 2.957578 3.380560 15 1 0 0.294918 3.350926 1.704605 16 1 0 2.251494 1.964795 1.925099 17 1 0 2.028523 -0.380033 2.435329 18 1 0 -0.190050 -1.251473 3.206039 19 1 0 -2.131756 -0.036669 2.756299 20 6 0 1.295005 1.568029 2.196657 21 6 0 1.180318 0.272887 2.492031 22 6 0 -0.127225 -0.254853 2.826924 23 6 0 -1.108208 0.405052 2.091852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473269 0.000000 3 C 2.343594 1.394941 0.000000 4 C 2.310350 2.349461 1.550508 0.000000 5 O 1.396770 2.308684 2.350828 1.393510 0.000000 6 H 2.204258 1.055440 2.221047 3.385706 3.294854 7 H 3.453735 2.373729 1.117798 2.220626 3.335040 8 O 1.193272 2.422149 3.506744 3.436629 2.272090 9 O 3.449464 3.524695 2.508273 1.204825 2.285319 10 C 3.937134 2.807442 2.262874 3.393003 4.157991 11 C 4.208968 2.858923 2.860382 4.299676 4.841290 12 H 3.263941 2.172936 1.194089 2.356531 3.288384 13 H 4.960881 3.824458 3.064396 4.082679 5.032770 14 H 5.177596 3.891607 3.910299 5.295223 5.831057 15 H 4.578355 3.116814 2.965407 4.496130 5.166686 16 H 3.767145 2.647592 3.544762 4.901461 4.905000 17 H 2.876502 2.676622 3.845647 4.609444 4.085862 18 H 3.460755 3.491784 3.938042 4.214849 3.918582 19 H 4.131573 3.729308 3.289325 3.512166 3.995412 20 C 3.367038 2.200000 2.919404 4.246699 4.352507 21 C 2.850662 2.229912 3.134928 4.075443 3.869237 22 C 3.107964 2.726356 3.113236 3.713867 3.657875 23 C 3.125964 2.482354 2.200000 2.817716 3.262647 6 7 8 9 10 6 H 0.000000 7 H 2.943661 0.000000 8 O 2.779348 4.608231 0.000000 9 O 4.538489 2.750878 4.509110 0.000000 10 C 3.080642 2.136415 4.932570 4.088846 0.000000 11 C 2.582261 2.795629 5.016499 5.174062 1.497846 12 H 2.730175 1.077406 4.384337 3.059692 1.168918 13 H 4.078807 2.579210 5.992379 4.538783 1.082932 14 H 3.534835 3.766443 5.907800 6.120800 2.132069 15 H 2.764650 2.625181 5.427765 5.291061 2.125432 16 H 1.687144 3.947705 4.120040 6.014038 3.385239 17 H 2.324100 4.701607 2.816817 5.782773 3.861158 18 H 3.815590 4.694843 3.797460 5.110136 3.393830 19 H 4.321729 3.571001 4.995071 4.010518 2.209906 20 C 1.587879 3.352337 3.910289 5.333954 2.434978 21 C 1.988875 3.863632 3.215367 5.204466 2.804110 22 C 2.991442 3.787442 3.673448 4.676217 2.412706 23 C 3.034096 2.650136 4.054123 3.620756 1.420885 11 12 13 14 15 11 C 0.000000 12 H 2.154673 0.000000 13 H 2.076292 1.873332 0.000000 14 H 1.090316 3.072098 2.320994 0.000000 15 H 1.079986 2.403669 2.454725 1.725965 0.000000 16 H 2.195480 3.564866 4.217232 2.726411 2.407937 17 H 3.439975 4.021728 4.881718 3.935008 4.178444 18 H 3.876334 3.735174 4.212696 4.228093 4.865344 19 H 3.463889 2.592924 2.587610 3.828436 4.297744 20 C 1.479320 2.744448 3.340524 2.143907 2.102620 21 C 2.462123 3.083363 3.812156 3.002698 3.298226 22 C 2.825208 2.806029 3.315910 3.273383 3.799927 23 C 2.490542 1.622584 2.281848 3.132409 3.285863 16 17 18 19 20 16 H 0.000000 17 H 2.410035 0.000000 18 H 4.236310 2.505089 0.000000 19 H 4.889747 4.186746 2.334146 0.000000 20 C 1.070532 2.095222 3.342728 3.825041 0.000000 21 C 2.081197 1.071901 2.170574 3.336989 1.333338 22 C 3.376156 2.194600 1.068141 2.017606 2.396429 23 C 3.707857 3.251679 2.197385 1.297789 2.671878 21 22 23 21 C 0.000000 22 C 1.449252 0.000000 23 C 2.327007 1.392168 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.241316 1.270440 -0.199715 2 6 0 0.142270 0.514915 -0.825656 3 6 0 0.421417 -0.850544 -0.766832 4 6 0 1.814164 -0.965321 -0.095150 5 8 0 2.202304 0.339694 0.201758 6 1 0 -0.631752 1.020688 -1.334614 7 1 0 0.083106 -1.830875 -1.183927 8 8 0 1.411740 2.447651 -0.104699 9 8 0 2.542204 -1.914844 0.046162 10 6 0 -1.523716 -1.505683 0.185979 11 6 0 -2.435085 -0.716159 -0.702615 12 1 0 -0.468440 -1.507391 -0.316771 13 1 0 -1.954438 -2.497193 0.250214 14 1 0 -3.471428 -0.864555 -0.398049 15 1 0 -2.378292 -1.088418 -1.714824 16 1 0 -2.281970 1.310671 -1.532464 17 1 0 -1.350755 2.343496 0.435881 18 1 0 -0.938289 0.937463 2.467732 19 1 0 -0.761327 -1.380352 2.256424 20 6 0 -2.044092 0.710353 -0.678608 21 6 0 -1.542682 1.289167 0.412883 22 6 0 -1.196483 0.458260 1.548696 23 6 0 -0.726509 -0.776020 1.108457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3056547 0.8440904 0.6340646 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 827.0786036236 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.78D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994750 0.101055 0.012307 -0.010432 Ang= 11.75 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.198283069 A.U. after 19 cycles NFock= 19 Conv=0.97D-08 -V/T= 2.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008893839 -0.003885606 -0.010797622 2 6 -0.039766665 0.050433237 -0.100120016 3 6 0.058806613 -0.069786716 -0.154696156 4 6 0.004105247 0.012987693 -0.006339563 5 8 -0.002827965 -0.003826357 0.008913574 6 1 -0.000626287 -0.005642257 -0.077703010 7 1 0.046595367 -0.015225270 -0.065175175 8 8 -0.006361330 0.004984949 0.005378179 9 8 0.028196301 0.001599432 0.022806036 10 6 -0.014281866 0.056109060 -0.037457135 11 6 0.001634796 0.013481262 0.000940223 12 1 -0.045453418 0.091035647 0.127526152 13 1 -0.015425370 -0.026933288 0.006219255 14 1 0.008230184 -0.004349150 0.000566396 15 1 0.000168099 0.007349175 -0.005026631 16 1 0.004835441 0.002425543 -0.000828373 17 1 0.001773140 -0.000555660 -0.000506904 18 1 -0.005967965 -0.002272392 -0.001918277 19 1 0.039894807 0.021216982 -0.064846828 20 6 0.024487631 0.002256378 0.082219130 21 6 0.010377632 -0.006401408 0.076821423 22 6 0.009895408 0.006203267 -0.063333922 23 6 -0.099395963 -0.131204520 0.257359242 ------------------------------------------------------------------- Cartesian Forces: Max 0.257359242 RMS 0.055301573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.157221782 RMS 0.037358538 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00543 0.00754 0.01118 0.01142 0.01204 Eigenvalues --- 0.01380 0.01394 0.01481 0.01782 0.01996 Eigenvalues --- 0.02117 0.02179 0.02437 0.02935 0.03599 Eigenvalues --- 0.04190 0.04524 0.05645 0.07626 0.08258 Eigenvalues --- 0.08945 0.09163 0.09906 0.10853 0.12118 Eigenvalues --- 0.13287 0.13969 0.15456 0.15715 0.15915 Eigenvalues --- 0.16007 0.18289 0.20104 0.20836 0.21717 Eigenvalues --- 0.24623 0.24720 0.24874 0.27208 0.28462 Eigenvalues --- 0.29049 0.31157 0.31466 0.32334 0.33000 Eigenvalues --- 0.33287 0.34072 0.34095 0.34581 0.34992 Eigenvalues --- 0.35069 0.35075 0.35610 0.43241 0.45466 Eigenvalues --- 0.47890 0.52062 0.56119 0.59464 1.05931 Eigenvalues --- 1.060941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.94627032D-01 EMin= 5.42551726D-03 Quartic linear search produced a step of -0.40083. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.804 Iteration 1 RMS(Cart)= 0.21297886 RMS(Int)= 0.02257795 Iteration 2 RMS(Cart)= 0.08690695 RMS(Int)= 0.00388808 Iteration 3 RMS(Cart)= 0.00354444 RMS(Int)= 0.00324512 Iteration 4 RMS(Cart)= 0.00005062 RMS(Int)= 0.00324510 Iteration 5 RMS(Cart)= 0.00000091 RMS(Int)= 0.00324510 Iteration 1 RMS(Cart)= 0.00127815 RMS(Int)= 0.00021297 Iteration 2 RMS(Cart)= 0.00017723 RMS(Int)= 0.00022706 Iteration 3 RMS(Cart)= 0.00003923 RMS(Int)= 0.00023339 Iteration 4 RMS(Cart)= 0.00000897 RMS(Int)= 0.00023497 Iteration 5 RMS(Cart)= 0.00000205 RMS(Int)= 0.00023534 Iteration 6 RMS(Cart)= 0.00000047 RMS(Int)= 0.00023542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78408 0.00503 0.00919 -0.01203 -0.00275 2.78132 R2 2.63951 -0.00555 -0.00167 -0.00149 -0.00278 2.63674 R3 2.25496 -0.00802 0.00225 -0.00881 -0.00656 2.24840 R4 2.63606 -0.05938 -0.03073 0.00574 -0.02359 2.61246 R5 1.99449 -0.02936 0.01352 -0.04213 -0.02862 1.96588 R6 4.15740 0.13360 0.00000 0.00000 0.00000 4.15740 R7 2.93004 -0.03397 -0.02966 0.00851 -0.02140 2.90864 R8 2.11233 -0.04831 -0.01654 -0.02427 -0.03457 2.07776 R9 2.25650 0.12339 -0.07473 0.24301 0.15766 2.41416 R10 4.15740 0.15722 0.00000 0.00000 0.00000 4.15740 R11 2.63335 -0.00789 0.00005 -0.00632 -0.00611 2.62724 R12 2.27679 -0.03566 -0.00357 -0.01095 -0.01453 2.26226 R13 2.03600 0.03070 -0.08406 0.18390 0.10318 2.13918 R14 2.83052 0.00380 0.02252 -0.02141 -0.00086 2.82966 R15 2.20893 -0.02482 -0.03178 0.00429 -0.03138 2.17756 R16 2.04644 -0.00448 0.00678 -0.01620 -0.00942 2.03703 R17 2.68508 0.06328 -0.04337 0.13093 0.08872 2.77381 R18 2.06040 -0.00128 0.00672 -0.01481 -0.00809 2.05231 R19 2.04088 0.00884 0.00826 -0.00354 0.00472 2.04560 R20 2.79551 0.04736 0.01565 0.02272 0.03999 2.83550 R21 2.02301 0.00543 0.00875 -0.01198 -0.00323 2.01978 R22 2.02560 0.00177 0.00800 -0.01385 -0.00586 2.01974 R23 2.01849 0.00179 0.00989 -0.01700 -0.00710 2.01139 R24 2.45247 -0.07189 0.09154 -0.25864 -0.16709 2.28537 R25 2.51964 0.00852 0.00505 -0.00744 -0.00214 2.51750 R26 2.73869 -0.02177 0.00960 -0.03066 -0.02186 2.71683 R27 2.63082 -0.02122 0.05921 -0.12515 -0.06768 2.56314 A1 1.86883 0.00458 0.00217 0.00388 0.00619 1.87502 A2 2.27351 -0.00399 -0.00216 -0.00178 -0.00363 2.26988 A3 2.13677 -0.00082 0.00145 -0.00425 -0.00243 2.13434 A4 1.91217 -0.01417 -0.00610 -0.01043 -0.01694 1.89524 A5 2.10159 -0.00106 0.00780 -0.00761 0.00135 2.10293 A6 2.26032 0.01398 0.00156 0.01042 0.01274 2.27306 A7 1.84469 0.02632 0.01092 0.01103 0.02185 1.86653 A8 2.46896 -0.07794 -0.05302 -0.05166 -0.09795 2.37101 A9 1.98802 0.07203 0.05290 0.04160 0.09257 2.08058 A10 1.94828 0.04162 0.04939 0.01633 0.06043 2.00871 A11 2.05488 -0.08473 -0.09700 -0.01056 -0.10491 1.94997 A12 1.84748 -0.00329 0.00821 -0.01683 -0.00890 1.83858 A13 2.28093 0.00043 -0.00407 0.00417 0.00078 2.28171 A14 2.14689 0.00288 -0.00135 0.01131 0.01059 2.15748 A15 1.95106 -0.01408 -0.01500 0.01108 -0.00406 1.94699 A16 1.87016 0.01621 0.01659 0.02687 0.02987 1.90003 A17 1.85021 0.04206 0.01652 0.03507 0.05414 1.90435 A18 2.04412 -0.01044 -0.00730 -0.00119 -0.00791 2.03621 A19 1.96410 -0.02156 -0.03214 0.04059 0.00920 1.97330 A20 1.34228 0.00367 0.02886 -0.09622 -0.06289 1.27938 A21 2.28474 -0.03474 -0.01732 -0.02107 -0.04054 2.24420 A22 1.91864 0.01285 -0.00282 0.00545 0.00390 1.92254 A23 1.92020 0.00327 -0.00028 0.01277 0.01287 1.93306 A24 1.91542 -0.01951 0.01178 -0.02696 -0.01820 1.89722 A25 1.83887 -0.00241 0.00302 -0.00223 0.00033 1.83921 A26 1.95836 -0.01184 -0.01839 0.00547 -0.01090 1.94747 A27 1.91102 0.01890 0.00620 0.00720 0.01333 1.92435 A28 2.55725 0.01316 -0.04418 0.00507 -0.04955 2.50769 A29 2.51283 0.05187 -0.02076 0.14124 0.12974 2.64258 A30 2.05904 -0.01280 0.00363 -0.01987 -0.01658 2.04246 A31 2.13092 0.02260 -0.00861 0.03991 0.03210 2.16302 A32 2.08639 -0.01078 0.00640 -0.02335 -0.01735 2.06904 A33 2.10818 0.00194 -0.00009 0.00247 0.00229 2.11047 A34 2.09942 0.00354 -0.00797 0.01754 0.00941 2.10883 A35 2.07432 -0.00651 0.00856 -0.02344 -0.01542 2.05890 A36 2.06559 -0.00153 0.00033 -0.00664 -0.00514 2.06044 A37 2.19967 -0.00579 0.01747 -0.04301 -0.02420 2.17547 A38 1.91891 0.01190 -0.01820 0.06519 0.04313 1.96203 A39 1.89663 0.00099 -0.01300 0.02926 0.01471 1.91133 A40 2.06143 0.01651 0.01279 -0.00401 0.00971 2.07114 A41 1.69519 0.00703 -0.03237 0.06203 0.03023 1.72543 D1 0.02879 0.00848 -0.00770 0.02021 0.01138 0.04018 D2 -2.98145 0.01634 -0.04323 0.07396 0.02930 -2.95215 D3 3.07338 0.00581 0.01849 -0.00562 0.01285 3.08623 D4 0.06313 0.01367 -0.01703 0.04813 0.03076 0.09390 D5 -0.01326 0.00927 0.00387 0.01168 0.01602 0.00276 D6 -3.06717 0.01193 -0.01973 0.03492 0.01482 -3.05235 D7 -0.03113 -0.02081 0.00803 -0.04037 -0.03151 -0.06264 D8 -2.91591 0.02575 -0.05951 0.09782 0.02845 -2.88746 D9 2.25161 -0.05730 -0.07466 -0.01393 -0.08276 2.16884 D10 2.96354 -0.03142 0.04793 -0.10251 -0.05325 2.91029 D11 0.07876 0.01514 -0.01960 0.03567 0.00671 0.08547 D12 -1.03691 -0.06790 -0.03476 -0.07607 -0.10451 -1.14141 D13 0.02293 0.02614 -0.00558 0.04659 0.04074 0.06367 D14 -2.98410 0.02585 -0.04097 0.05759 0.01717 -2.96694 D15 2.99344 -0.02425 0.03392 -0.05664 -0.03012 2.96332 D16 -0.01359 -0.02454 -0.00147 -0.04564 -0.05369 -0.06728 D17 -2.22080 -0.03032 -0.01406 -0.01214 -0.02127 -2.24207 D18 1.05535 -0.03060 -0.04946 -0.00114 -0.04484 1.01051 D19 -0.09754 -0.13314 -0.07366 -0.16779 -0.24205 -0.33958 D20 2.07652 -0.10343 -0.10127 -0.12211 -0.22387 1.85265 D21 -0.00546 -0.02127 0.00100 -0.03559 -0.03413 -0.03959 D22 3.01453 -0.02119 0.03287 -0.04598 -0.01349 3.00105 D23 2.92603 -0.00088 -0.02836 0.06835 0.04117 2.96720 D24 0.90855 -0.00728 -0.03021 0.06054 0.03093 0.93947 D25 -1.19526 -0.02035 -0.04557 0.06067 0.01801 -1.17724 D26 0.82490 -0.00620 -0.00833 -0.01121 -0.01865 0.80625 D27 -1.19258 -0.01259 -0.01019 -0.01903 -0.02889 -1.22147 D28 2.98680 -0.02567 -0.02555 -0.01890 -0.04181 2.94499 D29 -1.89486 0.00849 0.01088 -0.02985 -0.01929 -1.91415 D30 2.37084 0.00210 0.00903 -0.03767 -0.02953 2.34131 D31 0.26704 -0.01097 -0.00633 -0.03754 -0.04245 0.22459 D32 0.95120 -0.08841 -0.09087 -0.06416 -0.15887 0.79233 D33 -1.11722 -0.03675 -0.05147 -0.04206 -0.09109 -1.20831 D34 2.97821 -0.03924 -0.07930 0.01710 -0.06648 2.91173 D35 0.90979 0.01242 -0.03990 0.03919 0.00130 0.91109 D36 -1.05086 -0.07643 -0.09007 -0.03745 -0.13113 -1.18198 D37 -3.11928 -0.02477 -0.05067 -0.01536 -0.06335 3.10056 D38 2.37606 0.01571 -0.03512 0.09006 0.05863 2.43468 D39 0.47004 -0.00279 0.00762 -0.00576 0.00409 0.47413 D40 -2.11342 0.03704 -0.00257 0.07511 0.06480 -2.04862 D41 2.26375 0.01855 0.04017 -0.02070 0.01026 2.27401 D42 -0.21784 0.00995 -0.02198 0.04745 0.02784 -0.19000 D43 -2.12386 -0.00854 0.02076 -0.04837 -0.02670 -2.15055 D44 2.68338 0.00618 0.00152 0.02636 0.02646 2.70984 D45 -0.58422 -0.00364 0.01727 -0.00591 0.00904 -0.57518 D46 -1.46129 0.00057 -0.00652 0.01787 0.01154 -1.44974 D47 1.55430 -0.00924 0.00922 -0.01441 -0.00588 1.54842 D48 0.57403 0.00247 -0.01000 0.02297 0.01376 0.58779 D49 -2.69357 -0.00735 0.00574 -0.00930 -0.00366 -2.69723 D50 -3.04243 0.00390 -0.01222 0.01910 0.00757 -3.03486 D51 0.15309 0.02552 -0.03221 0.09133 0.05995 0.21304 D52 -0.02876 -0.00616 0.00361 -0.01332 -0.00997 -0.03873 D53 -3.11642 0.01546 -0.01638 0.05890 0.04241 -3.07402 D54 0.21460 0.00313 -0.00381 0.01155 0.00751 0.22211 D55 -2.49192 -0.00488 -0.00749 -0.00961 -0.01645 -2.50837 D56 -2.98064 -0.01843 0.01610 -0.06077 -0.04504 -3.02568 D57 0.59602 -0.02644 0.01242 -0.08193 -0.06900 0.52702 D58 2.70851 -0.00027 -0.00792 0.01344 0.00575 2.71426 D59 0.69042 -0.01256 0.02409 -0.06058 -0.03679 0.65364 D60 -0.90958 0.01037 -0.01058 0.05124 0.03922 -0.87036 D61 -2.92767 -0.00192 0.02143 -0.02278 -0.00332 -2.93099 Item Value Threshold Converged? Maximum Force 0.138231 0.000450 NO RMS Force 0.032169 0.000300 NO Maximum Displacement 1.168101 0.001800 NO RMS Displacement 0.286449 0.001200 NO Predicted change in Energy=-1.551459D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000520 -0.564247 -0.086591 2 6 0 0.742128 0.871802 0.106362 3 6 0 -0.621447 1.087805 0.034304 4 6 0 -1.272262 -0.264109 -0.309006 5 8 0 -0.227737 -1.181471 -0.325930 6 1 0 1.529656 1.551041 0.131900 7 1 0 -1.276477 1.963306 -0.081217 8 8 0 2.031303 -1.155442 -0.146579 9 8 0 -2.395327 -0.532628 -0.624862 10 6 0 -1.120941 1.927363 2.126610 11 6 0 0.253995 2.460803 2.385779 12 1 0 -1.213734 1.663882 1.008668 13 1 0 -1.848279 2.653803 2.451008 14 1 0 0.310800 2.878431 3.386695 15 1 0 0.478574 3.283021 1.718479 16 1 0 2.245308 1.630466 1.942555 17 1 0 1.762176 -0.666252 2.407331 18 1 0 -0.563450 -1.301008 3.048815 19 1 0 -2.271504 0.125841 2.609932 20 6 0 1.244906 1.350509 2.193957 21 6 0 0.991854 0.072005 2.469930 22 6 0 -0.371952 -0.305903 2.723233 23 6 0 -1.257212 0.468027 2.047181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471814 0.000000 3 C 2.318333 1.382457 0.000000 4 C 2.303279 2.349594 1.539186 0.000000 5 O 1.395301 2.311589 2.331177 1.390277 0.000000 6 H 2.191384 1.040297 2.202579 3.367479 3.280954 7 H 3.401951 2.302462 1.099505 2.239036 3.324057 8 O 1.189800 2.415713 3.478787 3.425552 2.266299 9 O 3.438388 3.514361 2.491375 1.197138 2.282279 10 C 3.950567 2.943915 2.309133 3.279889 4.059262 11 C 3.977542 2.821159 2.860238 4.125103 4.566354 12 H 3.326721 2.294981 1.277519 2.335988 3.293838 13 H 4.991084 3.922130 3.130165 4.057547 5.004685 14 H 4.938772 3.869520 3.913305 5.102926 5.527786 15 H 4.281609 2.912449 2.977493 4.445026 4.960864 16 H 3.237854 2.491330 3.486286 4.586093 4.378238 17 H 2.609630 2.949671 3.793366 4.092434 3.419930 18 H 3.580446 3.883769 3.846696 3.585043 3.393508 19 H 4.295765 3.988269 3.206544 3.109782 3.808586 20 C 2.987795 2.200000 2.866425 3.899738 3.863863 21 C 2.634520 2.507687 3.093035 3.600234 3.297793 22 C 3.137759 3.078340 3.038916 3.163350 3.175659 23 C 3.273520 2.815524 2.200000 2.467361 3.067950 6 7 8 9 10 6 H 0.000000 7 H 2.844251 0.000000 8 O 2.766631 4.546677 0.000000 9 O 4.507754 2.788738 4.495743 0.000000 10 C 3.338585 2.213590 4.960617 3.904639 0.000000 11 C 2.744986 2.945492 4.759085 5.004347 1.497390 12 H 2.882298 1.132008 4.451230 2.981483 1.152313 13 H 4.243206 2.686244 6.025693 4.462464 1.077947 14 H 3.720385 3.922157 5.631722 5.920392 2.131251 15 H 2.573279 2.839147 5.058593 5.320688 2.136078 16 H 1.948574 4.075464 3.488776 5.727661 3.384326 17 H 3.185598 4.726611 2.614229 5.147511 3.888187 18 H 4.585157 4.578346 4.118796 4.176371 3.403474 19 H 4.756117 3.407145 5.268224 3.303453 2.191547 20 C 2.091262 3.450987 3.518000 4.974258 2.436089 21 C 2.818362 3.902653 3.071352 4.627776 2.832688 22 C 3.712056 3.719195 3.838382 3.918569 2.429901 23 C 3.550754 2.601213 4.273473 3.071877 1.467835 11 12 13 14 15 11 C 0.000000 12 H 2.164658 0.000000 13 H 2.112123 1.860897 0.000000 14 H 1.086035 3.074792 2.363809 0.000000 15 H 1.082483 2.447314 2.519277 1.724757 0.000000 16 H 2.202552 3.583048 4.250083 2.717587 2.429506 17 H 3.471821 4.030113 4.905105 3.953533 4.209383 18 H 3.906283 3.657272 4.201034 4.283245 4.885584 19 H 3.446801 2.459368 2.568067 3.853364 4.280818 20 C 1.500483 2.747366 3.366370 2.151679 2.132592 21 C 2.501574 3.087713 3.838280 3.029904 3.337478 22 C 2.856631 2.743789 3.318661 3.323600 3.822735 23 C 2.523797 1.584445 2.300011 3.172224 3.323430 16 17 18 19 20 16 H 0.000000 17 H 2.392560 0.000000 18 H 4.207906 2.494585 0.000000 19 H 4.807378 4.115705 2.268471 0.000000 20 C 1.068824 2.092945 3.321367 3.746730 0.000000 21 C 2.068351 1.068802 2.153890 3.266803 1.332205 22 C 3.347989 2.187269 1.064382 1.951291 2.374461 23 C 3.691864 3.245458 2.148036 1.209366 2.657238 21 22 23 21 C 0.000000 22 C 1.437686 0.000000 23 C 2.322466 1.356355 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289710 1.202800 -0.225609 2 6 0 0.242029 0.658589 -1.104490 3 6 0 0.295758 -0.721817 -1.051791 4 6 0 1.495347 -1.090359 -0.160580 5 8 0 1.994656 0.121252 0.303704 6 1 0 -0.296427 1.286519 -1.735353 7 1 0 -0.115986 -1.550581 -1.645533 8 8 0 1.612200 2.330559 -0.026150 9 8 0 2.022099 -2.145925 0.043023 10 6 0 -1.778365 -1.285891 -0.208030 11 6 0 -2.459096 -0.042585 -0.690702 12 1 0 -0.753145 -1.374573 -0.726572 13 1 0 -2.419125 -2.133049 -0.391663 14 1 0 -3.491765 -0.026944 -0.354810 15 1 0 -2.508648 -0.027445 -1.771944 16 1 0 -1.790009 2.055106 -0.747717 17 1 0 -0.608058 2.086924 1.332265 18 1 0 -0.446223 -0.020662 2.656971 19 1 0 -0.862513 -2.008826 1.647087 20 6 0 -1.697370 1.148775 -0.188820 21 6 0 -1.054080 1.182829 0.977280 22 6 0 -0.862577 -0.057782 1.678104 23 6 0 -0.761312 -1.116820 0.836747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2415734 0.9447696 0.7048641 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 838.2548856686 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.77D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992447 -0.098027 -0.016937 0.071782 Ang= -14.09 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.329145404 A.U. after 18 cycles NFock= 18 Conv=0.69D-08 -V/T= 2.0004 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 -0.010608305 -0.009042327 -0.020038613 2 6 -0.064475338 0.013049122 -0.018814563 3 6 0.041699744 -0.073299210 -0.135694293 4 6 0.007078310 0.022033943 -0.015883653 5 8 0.005732585 -0.003103983 0.009683990 6 1 0.010513709 0.014183038 -0.017720303 7 1 0.032571695 -0.015521770 -0.050122221 8 8 0.001714503 -0.000493357 0.004412295 9 8 0.014019045 0.002929313 0.007269431 10 6 -0.013353075 0.036910891 -0.052504179 11 6 0.004181747 -0.000347753 0.002363071 12 1 -0.023452536 0.112720802 0.112979261 13 1 -0.015408188 -0.022127085 0.010713903 14 1 0.007032241 -0.004467433 0.002885992 15 1 0.001841174 0.003245091 -0.004223168 16 1 0.006192919 0.001437983 0.006229812 17 1 0.002959990 -0.000071968 0.005204370 18 1 -0.005769107 -0.005242371 -0.000627840 19 1 0.025993650 0.015654748 -0.060674002 20 6 0.028409638 0.010018523 0.014793596 21 6 -0.001426801 -0.010023072 0.039494429 22 6 0.043546888 -0.015376177 -0.048711529 23 6 -0.098994487 -0.073066945 0.208984214 ------------------------------------------------------------------- Cartesian Forces: Max 0.208984214 RMS 0.044822380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089608024 RMS 0.017578291 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.31D-01 DEPred=-1.55D-01 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 6.24D-01 DXNew= 8.4853D-01 1.8717D+00 Trust test= 8.43D-01 RLast= 6.24D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.00780 0.01106 0.01142 0.01162 Eigenvalues --- 0.01382 0.01414 0.01551 0.01791 0.01996 Eigenvalues --- 0.02116 0.02204 0.02375 0.03060 0.03354 Eigenvalues --- 0.03886 0.04602 0.05657 0.08050 0.08788 Eigenvalues --- 0.08927 0.09674 0.10281 0.10849 0.12350 Eigenvalues --- 0.12798 0.14152 0.15258 0.15630 0.15881 Eigenvalues --- 0.15962 0.18326 0.20167 0.20548 0.21127 Eigenvalues --- 0.24581 0.24825 0.24878 0.26454 0.28219 Eigenvalues --- 0.29330 0.31206 0.31573 0.31971 0.32984 Eigenvalues --- 0.33288 0.33850 0.34075 0.34111 0.35038 Eigenvalues --- 0.35065 0.35074 0.35228 0.43297 0.45340 Eigenvalues --- 0.50598 0.53407 0.54749 0.63960 1.05650 Eigenvalues --- 1.060151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.22590440D-01 EMin= 5.05450427D-03 Quartic linear search produced a step of 0.49345. Iteration 1 RMS(Cart)= 0.16339006 RMS(Int)= 0.02233395 Iteration 2 RMS(Cart)= 0.03652870 RMS(Int)= 0.00542295 Iteration 3 RMS(Cart)= 0.00133946 RMS(Int)= 0.00536898 Iteration 4 RMS(Cart)= 0.00002047 RMS(Int)= 0.00536898 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00536898 Iteration 1 RMS(Cart)= 0.00240025 RMS(Int)= 0.00043404 Iteration 2 RMS(Cart)= 0.00036459 RMS(Int)= 0.00046375 Iteration 3 RMS(Cart)= 0.00007948 RMS(Int)= 0.00047693 Iteration 4 RMS(Cart)= 0.00001791 RMS(Int)= 0.00048015 Iteration 5 RMS(Cart)= 0.00000404 RMS(Int)= 0.00048089 Iteration 6 RMS(Cart)= 0.00000091 RMS(Int)= 0.00048106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78132 0.00897 -0.00136 0.02052 0.01908 2.80041 R2 2.63674 -0.01039 -0.00137 -0.01672 -0.01799 2.61874 R3 2.24840 0.00151 -0.00324 0.00194 -0.00130 2.24710 R4 2.61246 -0.04490 -0.01164 -0.05358 -0.06131 2.55115 R5 1.96588 0.01678 -0.01412 0.05021 0.03609 2.00197 R6 4.15740 0.05326 0.00000 0.00000 0.00000 4.15740 R7 2.90864 -0.02387 -0.01056 -0.04130 -0.05194 2.85670 R8 2.07776 -0.01869 -0.01706 -0.03017 -0.03766 2.04010 R9 2.41416 0.07193 0.07780 0.18705 0.24614 2.66030 R10 4.15740 0.08961 0.00000 0.00000 0.00000 4.15740 R11 2.62724 0.00018 -0.00301 0.00534 0.00252 2.62977 R12 2.26226 -0.01573 -0.00717 -0.00781 -0.01497 2.24729 R13 2.13918 0.04594 0.05092 0.16429 0.22515 2.36433 R14 2.82966 0.02472 -0.00043 0.07308 0.07045 2.90010 R15 2.17756 -0.01981 -0.01548 -0.05170 -0.07363 2.10393 R16 2.03703 -0.00129 -0.00465 -0.00535 -0.00999 2.02703 R17 2.77381 0.04740 0.04378 0.08801 0.13488 2.90869 R18 2.05231 0.00131 -0.00399 0.00139 -0.00259 2.04972 R19 2.04560 0.00545 0.00233 0.00703 0.00936 2.05496 R20 2.83550 0.02396 0.01973 0.03703 0.05801 2.89351 R21 2.01978 0.00471 -0.00159 0.00684 0.00525 2.02503 R22 2.01974 0.00188 -0.00289 0.00069 -0.00220 2.01755 R23 2.01139 0.00575 -0.00351 0.01066 0.00715 2.01854 R24 2.28537 -0.05446 -0.08245 -0.27027 -0.35272 1.93265 R25 2.51750 0.01932 -0.00106 0.02867 0.02726 2.54476 R26 2.71683 0.00149 -0.01079 0.00601 -0.00743 2.70940 R27 2.56314 0.02096 -0.03339 0.05676 0.02012 2.58326 A1 1.87502 -0.00184 0.00305 -0.00476 -0.00202 1.87300 A2 2.26988 0.00004 -0.00179 0.00199 0.00002 2.26990 A3 2.13434 0.00200 -0.00120 0.00578 0.00449 2.13882 A4 1.89524 -0.00093 -0.00836 -0.00228 -0.01176 1.88348 A5 2.10293 0.00288 0.00066 0.01465 0.01454 2.11748 A6 2.27306 -0.00321 0.00629 -0.02073 -0.01502 2.25804 A7 1.86653 0.01040 0.01078 0.01393 0.02488 1.89142 A8 2.37101 -0.01233 -0.04833 -0.02268 -0.05798 2.31302 A9 2.08058 -0.01408 0.04568 -0.12166 -0.08681 1.99377 A10 2.00871 0.00063 0.02982 0.00316 0.01996 2.02867 A11 1.94997 0.00968 -0.05177 0.12288 0.08362 2.03359 A12 1.83858 0.00249 -0.00439 0.00560 0.00035 1.83893 A13 2.28171 -0.00076 0.00038 0.00354 0.00329 2.28500 A14 2.15748 -0.00122 0.00523 -0.00384 0.00091 2.15839 A15 1.94699 -0.01033 -0.00201 -0.01324 -0.01487 1.93212 A16 1.90003 -0.00971 0.01474 0.01421 0.00197 1.90200 A17 1.90435 0.02305 0.02671 0.06510 0.09553 1.99988 A18 2.03621 -0.01742 -0.00390 -0.05754 -0.06203 1.97418 A19 1.97330 -0.00444 0.00454 0.01372 0.02159 1.99489 A20 1.27938 0.01318 -0.03103 -0.01943 -0.04177 1.23762 A21 2.24420 -0.00933 -0.02001 -0.02393 -0.04613 2.19807 A22 1.92254 -0.00006 0.00192 -0.01254 -0.00644 1.91610 A23 1.93306 -0.00324 0.00635 -0.00109 0.00491 1.93797 A24 1.89722 0.01427 -0.00898 0.07746 0.06304 1.96025 A25 1.83921 0.00296 0.00016 0.01004 0.00871 1.84792 A26 1.94747 -0.01213 -0.00538 -0.05214 -0.05393 1.89353 A27 1.92435 -0.00251 0.00658 -0.02539 -0.02017 1.90418 A28 2.50769 0.00771 -0.02445 0.00452 -0.03161 2.47608 A29 2.64258 0.03616 0.06402 0.13845 0.19890 2.84147 A30 2.04246 0.00135 -0.00818 0.00792 0.00040 2.04286 A31 2.16302 -0.00311 0.01584 -0.01902 -0.00540 2.15761 A32 2.06904 0.00096 -0.00856 0.00623 -0.00210 2.06695 A33 2.11047 -0.00242 0.00113 -0.01273 -0.01056 2.09991 A34 2.10883 0.00007 0.00464 -0.00010 0.00552 2.11436 A35 2.05890 0.00159 -0.00761 0.00783 -0.00524 2.05366 A36 2.06044 -0.00283 -0.00254 -0.00941 -0.01086 2.04958 A37 2.17547 -0.00751 -0.01194 -0.03736 -0.04866 2.12682 A38 1.96203 0.01535 0.02128 0.09101 0.10129 2.06332 A39 1.91133 0.00412 0.00726 0.05367 0.04844 1.95978 A40 2.07114 0.00493 0.00479 0.03260 0.03171 2.10285 A41 1.72543 0.02168 0.01492 0.13158 0.13955 1.86497 D1 0.04018 -0.00182 0.00562 -0.02507 -0.02115 0.01903 D2 -2.95215 0.00632 0.01446 0.02885 0.04343 -2.90872 D3 3.08623 0.00071 0.00634 0.01152 0.01650 3.10272 D4 0.09390 0.00885 0.01518 0.06544 0.08108 0.17497 D5 0.00276 0.00458 0.00790 0.03956 0.04685 0.04961 D6 -3.05235 0.00240 0.00731 0.00663 0.01293 -3.03942 D7 -0.06264 -0.00154 -0.01555 0.00231 -0.01132 -0.07396 D8 -2.88746 0.00246 0.01404 0.02295 0.02993 -2.85753 D9 2.16884 0.01037 -0.04084 0.08881 0.05598 2.22482 D10 2.91029 -0.01001 -0.02627 -0.05429 -0.07938 2.83091 D11 0.08547 -0.00600 0.00331 -0.03365 -0.03813 0.04733 D12 -1.14141 0.00191 -0.05157 0.03221 -0.01209 -1.15350 D13 0.06367 0.00447 0.02010 0.02116 0.03947 0.10314 D14 -2.96694 -0.00079 0.00847 -0.03283 -0.02713 -2.99407 D15 2.96332 -0.00176 -0.01486 -0.00052 -0.01063 2.95269 D16 -0.06728 -0.00701 -0.02649 -0.05451 -0.07723 -0.14451 D17 -2.24207 0.00720 -0.01050 0.07620 0.06809 -2.17398 D18 1.01051 0.00194 -0.02213 0.02221 0.00149 1.01200 D19 -0.33958 -0.03005 -0.11944 -0.10063 -0.22138 -0.56096 D20 1.85265 -0.01808 -0.11047 -0.06920 -0.18571 1.66694 D21 -0.03959 -0.00497 -0.01684 -0.03690 -0.05190 -0.09149 D22 3.00105 -0.00018 -0.00665 0.01274 0.00876 3.00980 D23 2.96720 0.00049 0.02032 0.04384 0.06589 3.03309 D24 0.93947 -0.00117 0.01526 0.03976 0.05620 0.99567 D25 -1.17724 -0.00530 0.00889 0.02164 0.03543 -1.14182 D26 0.80625 -0.00257 -0.00920 -0.02422 -0.03306 0.77319 D27 -1.22147 -0.00423 -0.01426 -0.02829 -0.04275 -1.26422 D28 2.94499 -0.00836 -0.02063 -0.04642 -0.06352 2.88147 D29 -1.91415 0.00670 -0.00952 0.01291 0.00353 -1.91062 D30 2.34131 0.00504 -0.01457 0.00884 -0.00616 2.33515 D31 0.22459 0.00092 -0.02095 -0.00929 -0.02693 0.19766 D32 0.79233 -0.01599 -0.07839 0.01176 -0.06816 0.72417 D33 -1.20831 -0.00463 -0.04495 -0.02612 -0.06371 -1.27202 D34 2.91173 0.00353 -0.03280 0.11369 0.07508 2.98681 D35 0.91109 0.01488 0.00064 0.07581 0.07953 0.99062 D36 -1.18198 -0.00227 -0.06470 0.08074 0.00938 -1.17261 D37 3.10056 0.00909 -0.03126 0.04286 0.01383 3.11438 D38 2.43468 0.01929 0.02893 0.13136 0.16884 2.60352 D39 0.47413 -0.01474 0.00202 -0.09793 -0.09105 0.38308 D40 -2.04862 0.01746 0.03198 0.14982 0.16816 -1.88046 D41 2.27401 -0.01656 0.00506 -0.07947 -0.09173 2.18229 D42 -0.19000 0.02228 0.01374 0.15480 0.17136 -0.01864 D43 -2.15055 -0.01175 -0.01317 -0.07449 -0.08853 -2.23908 D44 2.70984 0.00476 0.01306 0.05482 0.06510 2.77494 D45 -0.57518 -0.00174 0.00446 0.01537 0.01531 -0.55987 D46 -1.44974 0.00652 0.00570 0.05783 0.06272 -1.38702 D47 1.54842 0.00002 -0.00290 0.01838 0.01293 1.56136 D48 0.58779 0.00118 0.00679 0.02234 0.03065 0.61844 D49 -2.69723 -0.00532 -0.00181 -0.01711 -0.01914 -2.71637 D50 -3.03486 0.00193 0.00374 0.01226 0.01693 -3.01793 D51 0.21304 0.00996 0.02958 0.06538 0.09527 0.30831 D52 -0.03873 -0.00464 -0.00492 -0.02766 -0.03332 -0.07205 D53 -3.07402 0.00339 0.02092 0.02546 0.04502 -3.02899 D54 0.22211 -0.00148 0.00370 -0.01300 -0.00861 0.21350 D55 -2.50837 -0.01113 -0.00812 -0.10497 -0.11341 -2.62178 D56 -3.02568 -0.00966 -0.02223 -0.06688 -0.08867 -3.11436 D57 0.52702 -0.01931 -0.03405 -0.15885 -0.19347 0.33355 D58 2.71426 0.00643 0.00284 0.05246 0.05968 2.77394 D59 0.65364 -0.01618 -0.01815 -0.12139 -0.14262 0.51101 D60 -0.87036 0.01869 0.01935 0.16243 0.18214 -0.68822 D61 -2.93099 -0.00393 -0.00164 -0.01142 -0.02016 -2.95115 Item Value Threshold Converged? Maximum Force 0.055527 0.000450 NO RMS Force 0.014564 0.000300 NO Maximum Displacement 0.617873 0.001800 NO RMS Displacement 0.185209 0.001200 NO Predicted change in Energy=-9.733815D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103864 -0.377212 -0.010975 2 6 0 0.653760 1.033116 0.055682 3 6 0 -0.696059 1.039706 0.033894 4 6 0 -1.176436 -0.381170 -0.154743 5 8 0 -0.030514 -1.168594 -0.096331 6 1 0 1.332106 1.834870 -0.083449 7 1 0 -1.418948 1.817622 -0.160434 8 8 0 2.203254 -0.828478 -0.052058 9 8 0 -2.264401 -0.814675 -0.361242 10 6 0 -1.131822 2.053847 2.147835 11 6 0 0.345714 2.411456 2.358108 12 1 0 -1.287364 1.769026 1.082830 13 1 0 -1.824728 2.785901 2.514682 14 1 0 0.491209 2.795593 3.361982 15 1 0 0.653583 3.209505 1.686653 16 1 0 2.298713 1.411454 1.944722 17 1 0 1.635992 -0.846169 2.400935 18 1 0 -0.757285 -1.343398 2.854962 19 1 0 -2.301994 0.274688 2.420586 20 6 0 1.269348 1.206282 2.160691 21 6 0 0.915462 -0.059976 2.451845 22 6 0 -0.482264 -0.343514 2.598886 23 6 0 -1.380294 0.537166 2.063493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481911 0.000000 3 C 2.291155 1.350010 0.000000 4 C 2.284831 2.322520 1.511699 0.000000 5 O 1.385780 2.310599 2.310086 1.391612 0.000000 6 H 2.225006 1.059396 2.181629 3.347939 3.298135 7 H 3.347269 2.226718 1.079576 2.212132 3.293834 8 O 1.189112 2.424474 3.450147 3.410709 2.259947 9 O 3.414567 3.479054 2.460601 1.189216 2.277210 10 C 3.945732 2.933820 2.384769 3.351592 4.078393 11 C 3.736845 2.701089 2.892915 4.053409 4.356900 12 H 3.394218 2.316152 1.407771 2.483393 3.405834 13 H 4.996086 3.906640 3.236882 4.192428 5.067014 14 H 4.671068 3.750250 3.945747 5.023965 5.286484 15 H 3.993648 2.719694 3.043218 4.430876 4.776481 16 H 2.907187 2.533275 3.571851 4.438233 4.030861 17 H 2.514038 3.161756 3.820716 3.828507 3.019527 18 H 3.551195 3.933807 3.693421 3.187460 3.044485 19 H 4.235248 3.860630 2.976673 2.886062 3.684774 20 C 2.692762 2.200000 2.900662 3.723318 3.524745 21 C 2.490304 2.646684 3.106894 3.357604 2.935491 22 C 3.054228 3.107016 2.922018 2.840029 2.854651 23 C 3.363115 2.900801 2.199999 2.409455 3.065349 6 7 8 9 10 6 H 0.000000 7 H 2.752184 0.000000 8 O 2.802375 4.487085 0.000000 9 O 4.475725 2.772021 4.478362 0.000000 10 C 3.331294 2.338022 4.926465 3.975754 0.000000 11 C 2.695667 3.132047 4.444831 4.961399 1.534669 12 H 2.868129 1.251152 4.496600 3.116963 1.113352 13 H 4.197659 2.873755 5.989702 4.629082 1.072660 14 H 3.674383 4.124626 5.265041 5.872803 2.158372 15 H 2.341639 3.105552 4.661534 5.376107 2.176214 16 H 2.286283 4.291579 3.002255 5.576300 3.496068 17 H 3.667762 4.794689 2.517791 4.779506 4.016833 18 H 4.806371 4.418423 4.180993 3.590949 3.490212 19 H 4.680923 3.134020 5.256254 2.987757 2.146882 20 C 2.331358 3.603927 3.147807 4.788715 2.546399 21 C 3.192452 3.974776 2.918653 4.312140 2.958385 22 C 3.902847 3.627909 3.804564 3.487170 2.524423 23 C 3.694659 2.566498 4.379767 2.913496 1.539212 11 12 13 14 15 11 C 0.000000 12 H 2.169329 0.000000 13 H 2.208063 1.836571 0.000000 14 H 1.084663 3.067848 2.466085 0.000000 15 H 1.087436 2.491356 2.647093 1.733325 0.000000 16 H 2.232733 3.705491 4.383688 2.681705 2.450722 17 H 3.504108 4.137953 5.018113 3.936569 4.233653 18 H 3.944921 3.620583 4.278591 4.352822 4.907588 19 H 3.402945 2.247691 2.557896 3.878553 4.229332 20 C 1.531182 2.831120 3.491964 2.138811 2.148670 21 C 2.537987 3.173625 3.951153 3.026982 3.368027 22 C 2.886760 2.722028 3.406250 3.374012 3.840086 23 C 2.564929 1.577281 2.336215 3.207661 3.379358 16 17 18 19 20 16 H 0.000000 17 H 2.396703 0.000000 18 H 4.213890 2.486193 0.000000 19 H 4.762897 4.094440 2.278818 0.000000 20 C 1.071602 2.098737 3.330183 3.699986 0.000000 21 C 2.082225 1.067640 2.146569 3.234965 1.346631 22 C 3.352861 2.186060 1.068167 1.930124 2.379501 23 C 3.783328 3.335486 2.133328 1.022713 2.734550 21 22 23 21 C 0.000000 22 C 1.433755 0.000000 23 C 2.403724 1.367004 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.209417 1.194588 -0.269917 2 6 0 0.198056 0.641369 -1.201130 3 6 0 0.262377 -0.705325 -1.131796 4 6 0 1.405283 -1.081206 -0.216530 5 8 0 1.866062 0.121335 0.310883 6 1 0 -0.286817 1.255172 -1.915598 7 1 0 -0.111015 -1.487794 -1.775073 8 8 0 1.509480 2.323785 -0.048867 9 8 0 1.897955 -2.137146 0.021168 10 6 0 -1.942060 -1.178136 -0.354603 11 6 0 -2.400006 0.271971 -0.561210 12 1 0 -0.973985 -1.330835 -0.882869 13 1 0 -2.687162 -1.917289 -0.576129 14 1 0 -3.392952 0.406126 -0.145813 15 1 0 -2.485929 0.507201 -1.619417 16 1 0 -1.484827 2.286719 -0.264002 17 1 0 -0.214948 1.803187 1.710280 18 1 0 -0.100097 -0.537664 2.539969 19 1 0 -0.853504 -2.206717 1.183633 20 6 0 -1.456313 1.279621 0.101060 21 6 0 -0.770060 1.026813 1.231795 22 6 0 -0.623046 -0.342910 1.629158 23 6 0 -0.816439 -1.313768 0.686431 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167035 1.0134794 0.7459125 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 846.0797974434 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.98D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998695 -0.042121 -0.021279 0.019516 Ang= -5.85 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.414049531 A.U. after 17 cycles NFock= 17 Conv=0.98D-08 -V/T= 2.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021209 -0.003092816 -0.025463565 2 6 -0.013465362 -0.003517923 -0.009952709 3 6 0.004215066 -0.066641374 -0.100980001 4 6 0.007875736 0.017445654 -0.014325912 5 8 0.002792708 -0.001668025 0.005206285 6 1 0.000811045 0.002887624 -0.004534842 7 1 0.017402901 -0.010653661 -0.028564737 8 8 0.007044271 -0.002162293 -0.000480510 9 8 -0.002521219 -0.003632365 -0.002720010 10 6 0.010454137 -0.011643372 -0.049075052 11 6 -0.001211574 -0.000748297 0.005908729 12 1 -0.008740019 0.119432508 0.069742977 13 1 -0.008828448 -0.014393290 0.014252834 14 1 0.002619632 -0.002012894 0.003002899 15 1 -0.001479372 -0.000319351 0.000601080 16 1 0.002853128 0.001965770 0.002752679 17 1 0.000869317 -0.001621485 0.007406691 18 1 -0.004777835 -0.003177211 -0.002847706 19 1 -0.060081557 -0.011653282 -0.018723661 20 6 0.003612712 0.010795102 0.004846735 21 6 -0.019543624 0.004609390 0.023189861 22 6 0.028500331 -0.003613332 -0.025069881 23 6 0.031576817 -0.016585075 0.145827816 ------------------------------------------------------------------- Cartesian Forces: Max 0.145827816 RMS 0.031683568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082462809 RMS 0.014203300 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.49D-02 DEPred=-9.73D-02 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 9.00D-01 DXNew= 1.4270D+00 2.6985D+00 Trust test= 8.72D-01 RLast= 9.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00384 0.00764 0.01039 0.01085 0.01133 Eigenvalues --- 0.01355 0.01383 0.01445 0.01636 0.01905 Eigenvalues --- 0.02057 0.02129 0.02296 0.02888 0.03090 Eigenvalues --- 0.03565 0.04359 0.05525 0.08228 0.08471 Eigenvalues --- 0.09400 0.10282 0.11776 0.11795 0.13078 Eigenvalues --- 0.13429 0.15025 0.15422 0.15590 0.15795 Eigenvalues --- 0.16020 0.17692 0.20300 0.20672 0.23622 Eigenvalues --- 0.24554 0.24878 0.25019 0.25149 0.28202 Eigenvalues --- 0.29216 0.31436 0.31793 0.32948 0.33177 Eigenvalues --- 0.33284 0.34062 0.34072 0.34959 0.35060 Eigenvalues --- 0.35074 0.35215 0.37315 0.43325 0.45234 Eigenvalues --- 0.51029 0.54674 0.56313 0.61567 1.05638 Eigenvalues --- 1.061931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.58217310D-02 EMin= 3.83820841D-03 Quartic linear search produced a step of 0.22859. Iteration 1 RMS(Cart)= 0.08824020 RMS(Int)= 0.00617237 Iteration 2 RMS(Cart)= 0.00687105 RMS(Int)= 0.00264111 Iteration 3 RMS(Cart)= 0.00008932 RMS(Int)= 0.00263829 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00263829 Iteration 1 RMS(Cart)= 0.00053688 RMS(Int)= 0.00011971 Iteration 2 RMS(Cart)= 0.00011220 RMS(Int)= 0.00012932 Iteration 3 RMS(Cart)= 0.00002422 RMS(Int)= 0.00013367 Iteration 4 RMS(Cart)= 0.00000524 RMS(Int)= 0.00013470 Iteration 5 RMS(Cart)= 0.00000113 RMS(Int)= 0.00013493 Iteration 6 RMS(Cart)= 0.00000025 RMS(Int)= 0.00013498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80041 0.00408 0.00436 0.01044 0.01491 2.81531 R2 2.61874 -0.00206 -0.00411 -0.00369 -0.00924 2.60950 R3 2.24710 0.00735 -0.00030 0.00479 0.00449 2.25159 R4 2.55115 0.00662 -0.01402 0.01196 -0.00049 2.55066 R5 2.00197 0.00330 0.00825 -0.00551 0.00274 2.00471 R6 4.15740 0.04547 0.00000 0.00000 0.00000 4.15740 R7 2.85670 -0.00841 -0.01187 -0.02055 -0.03136 2.82534 R8 2.04010 -0.00935 -0.00861 -0.01314 -0.02800 2.01210 R9 2.66030 0.06902 0.05627 0.19414 0.25135 2.91165 R10 4.15740 0.08246 0.00000 0.00000 0.00000 4.15740 R11 2.62977 0.00610 0.00058 0.01011 0.00934 2.63911 R12 2.24729 0.00410 -0.00342 0.00169 -0.00173 2.24556 R13 2.36433 0.02595 0.05147 0.11223 0.17061 2.53495 R14 2.90010 -0.00716 0.01610 -0.02789 -0.01096 2.88915 R15 2.10393 -0.01601 -0.01683 -0.07510 -0.08888 2.01505 R16 2.02703 0.00075 -0.00228 -0.00306 -0.00535 2.02168 R17 2.90869 0.00893 0.03083 0.04718 0.08004 2.98872 R18 2.04972 0.00242 -0.00059 0.00294 0.00234 2.05206 R19 2.05496 -0.00102 0.00214 -0.00362 -0.00148 2.05348 R20 2.89351 -0.00913 0.01326 -0.01274 -0.00031 2.89320 R21 2.02503 0.00256 0.00120 0.00443 0.00563 2.03066 R22 2.01755 0.00143 -0.00050 0.00054 0.00004 2.01758 R23 2.01854 0.00352 0.00163 0.00523 0.00687 2.02541 R24 1.93265 0.05060 -0.08063 0.18661 0.10598 2.03863 R25 2.54476 0.00742 0.00623 0.01264 0.01771 2.56247 R26 2.70940 -0.01614 -0.00170 -0.05015 -0.05257 2.65683 R27 2.58326 -0.00262 0.00460 -0.03256 -0.02765 2.55561 A1 1.87300 -0.00512 -0.00046 -0.01252 -0.01291 1.86009 A2 2.26990 0.00198 0.00000 0.00442 0.00430 2.27420 A3 2.13882 0.00319 0.00103 0.00820 0.00915 2.14797 A4 1.88348 0.00498 -0.00269 0.00597 0.00342 1.88690 A5 2.11748 -0.00392 0.00332 -0.02365 -0.02443 2.09305 A6 2.25804 -0.00345 -0.00343 -0.00927 -0.01817 2.23987 A7 1.89142 -0.00493 0.00569 -0.00418 -0.00122 1.89019 A8 2.31302 0.00249 -0.01325 -0.02829 -0.04517 2.26786 A9 1.99377 -0.01557 -0.01985 -0.03988 -0.06481 1.92896 A10 2.02867 0.00140 0.00456 -0.00453 -0.00132 2.02735 A11 2.03359 0.03333 0.01911 0.15267 0.17330 2.20688 A12 1.83893 0.00407 0.00008 0.00247 0.00395 1.84288 A13 2.28500 0.00086 0.00075 0.00846 0.00834 2.29334 A14 2.15839 -0.00499 0.00021 -0.01176 -0.01262 2.14577 A15 1.93212 0.00092 -0.00340 0.00458 -0.00058 1.93154 A16 1.90200 -0.00964 0.00045 -0.02711 -0.02879 1.87321 A17 1.99988 0.00611 0.02184 0.04481 0.06605 2.06592 A18 1.97418 -0.00233 -0.01418 -0.00688 -0.02047 1.95371 A19 1.99489 -0.00092 0.00493 0.01816 0.02087 2.01576 A20 1.23762 0.01432 -0.00955 -0.00698 -0.01408 1.22354 A21 2.19807 -0.00658 -0.01055 -0.04137 -0.05251 2.14556 A22 1.91610 0.00421 -0.00147 0.02827 0.02728 1.94338 A23 1.93797 -0.00376 0.00112 -0.01165 -0.01065 1.92732 A24 1.96025 0.00073 0.01441 -0.01992 -0.00592 1.95433 A25 1.84792 0.00060 0.00199 0.00505 0.00681 1.85473 A26 1.89353 -0.00265 -0.01233 -0.00402 -0.01669 1.87684 A27 1.90418 0.00086 -0.00461 0.00386 -0.00047 1.90371 A28 2.47608 0.02435 -0.00723 0.04773 0.03234 2.50842 A29 2.84147 0.00619 0.04547 0.07930 0.11777 2.95925 A30 2.04286 -0.00008 0.00009 -0.01361 -0.01336 2.02950 A31 2.15761 -0.00416 -0.00124 -0.00222 -0.00831 2.14930 A32 2.06695 0.00281 -0.00048 0.00108 0.00046 2.06741 A33 2.09991 -0.00145 -0.00241 -0.00255 -0.00497 2.09494 A34 2.11436 -0.00451 0.00126 -0.01265 -0.01130 2.10306 A35 2.05366 0.00536 -0.00120 0.00314 -0.00254 2.05112 A36 2.04958 0.00408 -0.00248 0.01606 0.01354 2.06312 A37 2.12682 -0.00160 -0.01112 -0.01606 -0.02749 2.09932 A38 2.06332 -0.00200 0.02315 0.00436 0.02510 2.08842 A39 1.95978 0.00084 0.01107 0.02570 0.02530 1.98508 A40 2.10285 0.00207 0.00725 0.01304 0.01399 2.11684 A41 1.86497 0.01279 0.03190 0.08583 0.10950 1.97448 D1 0.01903 -0.00487 -0.00483 -0.03816 -0.04358 -0.02455 D2 -2.90872 0.00588 0.00993 0.07966 0.08718 -2.82155 D3 3.10272 -0.00394 0.00377 -0.03594 -0.03157 3.07116 D4 0.17497 0.00682 0.01853 0.08188 0.09919 0.27417 D5 0.04961 0.00466 0.01071 0.05528 0.06642 0.11603 D6 -3.03942 0.00383 0.00296 0.05335 0.05561 -2.98381 D7 -0.07396 0.00302 -0.00259 0.00738 0.00483 -0.06913 D8 -2.85753 0.00671 0.00684 0.13477 0.13644 -2.72109 D9 2.22482 0.03159 0.01280 0.18134 0.19073 2.41555 D10 2.83091 -0.00882 -0.01815 -0.12515 -0.14097 2.68994 D11 0.04733 -0.00514 -0.00872 0.00224 -0.00936 0.03797 D12 -1.15350 0.01975 -0.00276 0.04882 0.04493 -1.10857 D13 0.10314 -0.00037 0.00902 0.02483 0.03445 0.13758 D14 -2.99407 0.00122 -0.00620 0.04669 0.04270 -2.95137 D15 2.95269 -0.00285 -0.00243 -0.08466 -0.08693 2.86576 D16 -0.14451 -0.00126 -0.01765 -0.06280 -0.07868 -0.22319 D17 -2.17398 -0.00250 0.01556 -0.04658 -0.03915 -2.21313 D18 1.01200 -0.00092 0.00034 -0.02473 -0.03090 0.98110 D19 -0.56096 0.00619 -0.05061 -0.11973 -0.16972 -0.73068 D20 1.66694 0.01551 -0.04245 -0.01928 -0.06092 1.60602 D21 -0.09149 -0.00333 -0.01186 -0.05069 -0.06394 -0.15543 D22 3.00980 -0.00460 0.00200 -0.06992 -0.07069 2.93911 D23 3.03309 -0.00463 0.01506 0.03232 0.04588 3.07897 D24 0.99567 -0.00570 0.01285 0.01578 0.02715 1.02282 D25 -1.14182 -0.00460 0.00810 0.03357 0.03956 -1.10226 D26 0.77319 0.00005 -0.00756 -0.00572 -0.01400 0.75919 D27 -1.26422 -0.00102 -0.00977 -0.02225 -0.03273 -1.29695 D28 2.88147 0.00009 -0.01452 -0.00446 -0.02032 2.86115 D29 -1.91062 0.00732 0.00081 0.01309 0.01556 -1.89506 D30 2.33515 0.00625 -0.00141 -0.00344 -0.00317 2.33198 D31 0.19766 0.00736 -0.00616 0.01435 0.00924 0.20690 D32 0.72417 0.02052 -0.01558 0.11424 0.09934 0.82352 D33 -1.27202 0.00470 -0.01456 -0.02620 -0.04010 -1.31212 D34 2.98681 0.01974 0.01716 0.16692 0.18317 -3.11320 D35 0.99062 0.00392 0.01818 0.02648 0.04373 1.03435 D36 -1.17261 0.01713 0.00214 0.11668 0.11716 -1.05545 D37 3.11438 0.00131 0.00316 -0.02376 -0.02229 3.09210 D38 2.60352 0.01645 0.03859 0.16527 0.20338 2.80689 D39 0.38308 -0.00569 -0.02081 -0.00365 -0.02478 0.35830 D40 -1.88046 0.01141 0.03844 0.13424 0.17192 -1.70854 D41 2.18229 -0.01074 -0.02097 -0.03467 -0.05624 2.12605 D42 -0.01864 0.02056 0.03917 0.15822 0.19709 0.17845 D43 -2.23908 -0.00159 -0.02024 -0.01069 -0.03106 -2.27014 D44 2.77494 -0.00079 0.01488 0.00504 0.01975 2.79469 D45 -0.55987 -0.00913 0.00350 -0.08444 -0.08086 -0.64073 D46 -1.38702 0.00317 0.01434 0.02502 0.03878 -1.34824 D47 1.56136 -0.00518 0.00296 -0.06447 -0.06184 1.49952 D48 0.61844 0.00290 0.00701 0.03088 0.03767 0.65612 D49 -2.71637 -0.00544 -0.00437 -0.05860 -0.06294 -2.77931 D50 -3.01793 0.00619 0.00387 0.06604 0.06999 -2.94794 D51 0.30831 0.01025 0.02178 0.13961 0.16132 0.46963 D52 -0.07205 -0.00257 -0.00762 -0.02612 -0.03412 -0.10617 D53 -3.02899 0.00148 0.01029 0.04745 0.05720 -2.97179 D54 0.21350 -0.00407 -0.00197 -0.03165 -0.03333 0.18017 D55 -2.62178 -0.00544 -0.02592 -0.04364 -0.07015 -2.69193 D56 -3.11436 -0.00781 -0.02027 -0.10472 -0.12439 3.04444 D57 0.33355 -0.00917 -0.04422 -0.11671 -0.16121 0.17235 D58 2.77394 0.00521 0.01364 0.03452 0.05212 2.82607 D59 0.51101 -0.01083 -0.03260 -0.10161 -0.13734 0.37367 D60 -0.68822 0.00767 0.04164 0.05320 0.09754 -0.59068 D61 -2.95115 -0.00836 -0.00461 -0.08293 -0.09193 -3.04308 Item Value Threshold Converged? Maximum Force 0.054540 0.000450 NO RMS Force 0.011031 0.000300 NO Maximum Displacement 0.458666 0.001800 NO RMS Displacement 0.092648 0.001200 NO Predicted change in Energy=-6.430280D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142260 -0.409781 -0.151003 2 6 0 0.642006 0.976138 0.069181 3 6 0 -0.707118 0.937846 0.084016 4 6 0 -1.140493 -0.459783 -0.222836 5 8 0 0.028907 -1.223237 -0.225767 6 1 0 1.274633 1.804626 -0.127765 7 1 0 -1.415049 1.705314 -0.124636 8 8 0 2.253761 -0.814181 -0.294773 9 8 0 -2.208718 -0.912932 -0.478978 10 6 0 -1.119473 2.142497 2.214458 11 6 0 0.366163 2.455872 2.393709 12 1 0 -1.260919 1.843530 1.200728 13 1 0 -1.835660 2.841507 2.592605 14 1 0 0.573781 2.829036 3.392122 15 1 0 0.674319 3.238718 1.705952 16 1 0 2.278573 1.405741 1.951455 17 1 0 1.590079 -0.821774 2.539267 18 1 0 -0.801191 -1.310905 2.847900 19 1 0 -2.415283 0.314367 2.346926 20 6 0 1.243113 1.220761 2.171283 21 6 0 0.877015 -0.027295 2.554779 22 6 0 -0.498910 -0.304956 2.634702 23 6 0 -1.390897 0.585935 2.145230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489800 0.000000 3 C 2.300333 1.349749 0.000000 4 C 2.284430 2.307476 1.495105 0.000000 5 O 1.380889 2.302202 2.303905 1.396555 0.000000 6 H 2.218481 1.060847 2.173360 3.312011 3.275574 7 H 3.318757 2.191059 1.064757 2.184644 3.266748 8 O 1.191488 2.436279 3.461197 3.413464 2.263198 9 O 3.404377 3.463479 2.448907 1.188300 2.273185 10 C 4.150297 3.010883 2.481936 3.565489 4.312962 11 C 3.910223 2.769320 2.964964 4.197304 4.528933 12 H 3.560878 2.377791 1.540780 2.710403 3.619889 13 H 5.192905 3.998262 3.345229 4.394142 5.286017 14 H 4.833925 3.805236 4.020058 5.179091 5.459571 15 H 4.120533 2.792728 3.135770 4.548920 4.904807 16 H 3.001276 2.530982 3.552550 4.460688 4.088132 17 H 2.758230 3.198852 3.794949 3.900804 3.200601 18 H 3.685436 3.877455 3.564377 3.204521 3.184992 19 H 4.406829 3.869506 2.902984 2.971208 3.867433 20 C 2.839339 2.200000 2.870562 3.773276 3.632254 21 C 2.745525 2.690781 3.089603 3.460134 3.143406 22 C 3.234900 3.086225 2.844979 2.932768 3.050265 23 C 3.561042 2.931711 2.200000 2.600763 3.303116 6 7 8 9 10 6 H 0.000000 7 H 2.691516 0.000000 8 O 2.800845 4.453871 0.000000 9 O 4.431952 2.758746 4.467371 0.000000 10 C 3.366290 2.397886 5.139737 4.216242 0.000000 11 C 2.758128 3.174604 4.635106 5.121638 1.528871 12 H 2.862766 1.341435 4.653270 3.364196 1.066320 13 H 4.260218 2.975105 6.198740 4.865142 1.069829 14 H 3.732319 4.193540 5.448720 6.060531 2.173784 15 H 2.404062 3.172985 4.787852 5.506543 2.162861 16 H 2.343109 4.247675 3.158197 5.605268 3.486933 17 H 3.756400 4.744823 2.910725 4.852728 4.029153 18 H 4.782275 4.279061 4.410880 3.634231 3.525413 19 H 4.686197 3.007294 5.481985 3.087826 2.244711 20 C 2.372237 3.545681 3.353182 4.846820 2.536390 21 C 3.272625 3.928709 3.261069 4.416988 2.968127 22 C 3.902180 3.534748 4.051955 3.603899 2.559634 23 C 3.709010 2.530985 4.604071 3.130799 1.581565 11 12 13 14 15 11 C 0.000000 12 H 2.108450 0.000000 13 H 2.244170 1.806546 0.000000 14 H 1.085903 3.023170 2.538659 0.000000 15 H 1.086654 2.438636 2.691454 1.738135 0.000000 16 H 2.226135 3.644621 4.404477 2.647188 2.448206 17 H 3.501731 4.125981 5.015791 3.884409 4.245070 18 H 3.969585 3.588172 4.286936 4.396115 4.917340 19 H 3.510650 2.232636 2.604372 4.043574 4.302128 20 C 1.531017 2.756808 3.504736 2.127204 2.147605 21 C 2.540282 3.147094 3.948425 2.991942 3.380597 22 C 2.903204 2.693126 3.418903 3.397978 3.846643 23 C 2.577918 1.578139 2.342128 3.232057 3.390477 16 17 18 19 20 16 H 0.000000 17 H 2.404448 0.000000 18 H 4.203418 2.460218 0.000000 19 H 4.835264 4.167821 2.344734 0.000000 20 C 1.074579 2.104221 3.323600 3.773096 0.000000 21 C 2.093313 1.067659 2.133060 3.316498 1.356003 22 C 3.332825 2.154085 1.071802 2.034419 2.361612 23 C 3.764922 3.320109 2.107012 1.078794 2.709555 21 22 23 21 C 0.000000 22 C 1.405935 0.000000 23 C 2.384786 1.352372 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400509 1.136273 -0.230617 2 6 0 0.288907 0.657448 -1.099279 3 6 0 0.257539 -0.690441 -1.035768 4 6 0 1.409180 -1.147925 -0.199244 5 8 0 1.964556 0.013474 0.342121 6 1 0 -0.100741 1.289734 -1.856765 7 1 0 -0.128277 -1.398697 -1.730913 8 8 0 1.816696 2.237777 -0.048622 9 8 0 1.866699 -2.229195 -0.015971 10 6 0 -2.141938 -1.010753 -0.488124 11 6 0 -2.434357 0.483417 -0.627393 12 1 0 -1.196094 -1.193224 -0.945422 13 1 0 -2.915986 -1.705665 -0.738089 14 1 0 -3.416487 0.732111 -0.236552 15 1 0 -2.441439 0.772472 -1.674873 16 1 0 -1.335956 2.367996 -0.182921 17 1 0 -0.296817 1.681856 1.873963 18 1 0 -0.278036 -0.700395 2.488129 19 1 0 -1.055296 -2.317328 0.978436 20 6 0 -1.409592 1.339950 0.121086 21 6 0 -0.866747 0.977207 1.309564 22 6 0 -0.786257 -0.397192 1.594518 23 6 0 -1.053655 -1.298868 0.622721 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2299195 0.9279388 0.6972288 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 833.1551089606 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999152 -0.017577 0.014748 0.034194 Ang= -4.72 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.472337146 A.U. after 17 cycles NFock= 17 Conv=0.44D-08 -V/T= 2.0010 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 0.001718248 0.003010103 -0.008406743 2 6 0.006383271 0.000644348 -0.000531658 3 6 -0.012332695 -0.061844755 -0.068278608 4 6 0.008073336 0.010675352 -0.011965561 5 8 -0.000183497 -0.005059464 0.005016313 6 1 0.000492486 0.003736076 -0.001353174 7 1 0.005924692 -0.003536365 -0.017000018 8 8 0.000520620 -0.000072432 0.003071239 9 8 -0.003365467 -0.003331545 0.002603676 10 6 0.008945164 -0.036490900 -0.030652076 11 6 0.001506446 0.001061395 0.006869073 12 1 -0.009408540 0.110911478 0.019747685 13 1 -0.004581698 -0.009157629 0.013042904 14 1 0.000602290 -0.001632699 0.001846413 15 1 -0.000849860 0.000045508 0.001307074 16 1 0.000947115 0.001422755 0.004063276 17 1 0.002544007 -0.002047522 0.006759462 18 1 -0.001547509 -0.001709218 -0.002239959 19 1 -0.003913100 0.001621906 -0.023990734 20 6 0.010070616 0.009163660 -0.003898566 21 6 -0.011924104 0.003858670 0.001044669 22 6 0.017467858 -0.020660113 -0.004291990 23 6 -0.017089680 -0.000608607 0.107237304 ------------------------------------------------------------------- Cartesian Forces: Max 0.110911478 RMS 0.023644125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048393829 RMS 0.008051173 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.83D-02 DEPred=-6.43D-02 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 8.30D-01 DXNew= 2.4000D+00 2.4912D+00 Trust test= 9.06D-01 RLast= 8.30D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00303 0.00733 0.00999 0.01023 0.01111 Eigenvalues --- 0.01153 0.01431 0.01491 0.01759 0.02063 Eigenvalues --- 0.02153 0.02295 0.02558 0.02885 0.03041 Eigenvalues --- 0.03664 0.04409 0.05489 0.06494 0.08873 Eigenvalues --- 0.09408 0.10210 0.11323 0.12809 0.13083 Eigenvalues --- 0.14273 0.14595 0.14802 0.15369 0.15587 Eigenvalues --- 0.15781 0.18520 0.20085 0.20476 0.23647 Eigenvalues --- 0.24278 0.24697 0.25009 0.25021 0.28074 Eigenvalues --- 0.29261 0.31415 0.32192 0.32945 0.33287 Eigenvalues --- 0.33825 0.34068 0.34107 0.34978 0.35023 Eigenvalues --- 0.35066 0.35138 0.41023 0.43419 0.45224 Eigenvalues --- 0.50992 0.51662 0.54761 0.58323 1.05624 Eigenvalues --- 1.060351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.00237174D-02 EMin= 3.02993160D-03 Quartic linear search produced a step of 1.18621. Iteration 1 RMS(Cart)= 0.08718135 RMS(Int)= 0.04534792 Iteration 2 RMS(Cart)= 0.00138365 RMS(Int)= 0.04412039 Iteration 3 RMS(Cart)= 0.00129279 RMS(Int)= 0.04297982 Iteration 4 RMS(Cart)= 0.00121077 RMS(Int)= 0.04191688 Iteration 5 RMS(Cart)= 0.00113629 RMS(Int)= 0.04092341 Iteration 6 RMS(Cart)= 0.00106803 RMS(Int)= 0.03999209 Iteration 7 RMS(Cart)= 0.00100482 RMS(Int)= 0.03911565 Iteration 8 RMS(Cart)= 0.00094506 RMS(Int)= 0.03828409 Iteration 9 RMS(Cart)= 0.00088570 RMS(Int)= 0.03745153 Iteration 10 RMS(Cart)= 0.00080685 RMS(Int)= 0.47305372 Iteration 11 RMS(Cart)= 0.05998877 RMS(Int)= 0.46386176 Iteration 12 RMS(Cart)= 0.00270337 RMS(Int)= 0.43346515 Iteration 13 RMS(Cart)= 0.00508971 RMS(Int)= 0.41027895 Iteration 14 RMS(Cart)= 0.00321467 RMS(Int)= 0.38291809 Iteration 15 RMS(Cart)= 0.00228866 RMS(Int)= 0.35404862 Iteration 16 RMS(Cart)= 0.00260638 RMS(Int)= 0.32364217 Iteration 17 RMS(Cart)= 0.00368615 RMS(Int)= 0.29341801 Iteration 18 RMS(Cart)= 0.00451119 RMS(Int)= 0.26358852 Iteration 19 RMS(Cart)= 0.00478701 RMS(Int)= 0.23468606 Iteration 20 RMS(Cart)= 0.00429872 RMS(Int)= 0.20851123 Iteration 21 RMS(Cart)= 0.00282332 RMS(Int)= 0.19068336 Iteration 22 RMS(Cart)= 0.00098768 RMS(Int)= 0.18493835 Iteration 23 RMS(Cart)= 0.00054894 RMS(Int)= 0.18174474 Iteration 24 RMS(Cart)= 0.00044923 RMS(Int)= 0.17905777 Iteration 25 RMS(Cart)= 0.00040488 RMS(Int)= 0.17656427 Iteration 26 RMS(Cart)= 0.00037884 RMS(Int)= 0.17415913 Iteration 27 RMS(Cart)= 0.00036177 RMS(Int)= 0.17179180 Iteration 28 RMS(Cart)= 0.00034923 RMS(Int)= 0.16942853 Iteration 29 RMS(Cart)= 0.00034010 RMS(Int)= 0.16703876 Iteration 30 RMS(Cart)= 0.00033367 RMS(Int)= 0.16458385 Iteration 31 RMS(Cart)= 0.00032977 RMS(Int)= 0.16199795 Iteration 32 RMS(Cart)= 0.00032870 RMS(Int)= 0.15912742 Iteration 33 RMS(Cart)= 0.00033174 RMS(Int)= 0.15537716 Iteration 34 RMS(Cart)= 0.00034479 RMS(Int)= 0.04943035 Iteration 35 RMS(Cart)= 0.00210453 RMS(Int)= 0.43392825 Iteration 36 RMS(Cart)= 0.00020395 RMS(Int)= 0.43151908 Iteration 37 RMS(Cart)= 0.00021691 RMS(Int)= 0.42912983 Iteration 38 RMS(Cart)= 0.00022999 RMS(Int)= 0.42669837 Iteration 39 RMS(Cart)= 0.00024387 RMS(Int)= 0.42415448 Iteration 40 RMS(Cart)= 0.00025809 RMS(Int)= 0.42136060 Iteration 41 RMS(Cart)= 0.00027380 RMS(Int)= 0.41784237 Iteration 42 RMS(Cart)= 0.00029673 RMS(Int)= 0.40323367 Iteration 43 RMS(Cart)= 0.00043717 RMS(Int)= 0.07852138 Iteration 44 RMS(Cart)= 0.00143460 RMS(Int)= 0.40263537 Iteration 45 RMS(Cart)= 0.00051225 RMS(Int)= 0.39854614 Iteration 46 RMS(Cart)= 0.00051752 RMS(Int)= 0.06771471 Iteration 47 RMS(Cart)= 0.00165046 RMS(Int)= 0.41451587 Iteration 48 RMS(Cart)= 0.00042775 RMS(Int)= 0.41177971 Iteration 49 RMS(Cart)= 0.00042776 RMS(Int)= 0.40855721 Iteration 50 RMS(Cart)= 0.00043278 RMS(Int)= 0.40282615 Iteration 51 RMS(Cart)= 0.00046245 RMS(Int)= 0.07743043 Iteration 52 RMS(Cart)= 0.00144178 RMS(Int)= 0.40413198 Iteration 53 RMS(Cart)= 0.00051735 RMS(Int)= 0.40062166 Iteration 54 RMS(Cart)= 0.00051652 RMS(Int)= 0.39069127 Iteration 55 RMS(Cart)= 0.00057564 RMS(Int)= 0.09045164 Iteration 56 RMS(Cart)= 0.00119378 RMS(Int)= 0.38998468 Iteration 57 RMS(Cart)= 0.00062368 RMS(Int)= 0.37626001 Iteration 58 RMS(Cart)= 0.00070134 RMS(Int)= 0.10481854 Iteration 59 RMS(Cart)= 0.00095940 RMS(Int)= 0.37328992 Iteration 60 RMS(Cart)= 0.00074330 RMS(Int)= 0.10632879 Iteration 61 RMS(Cart)= 0.00092445 RMS(Int)= 0.37359956 Iteration 62 RMS(Cart)= 0.00075295 RMS(Int)= 0.10326685 Iteration 63 RMS(Cart)= 0.00096215 RMS(Int)= 0.37753534 Iteration 64 RMS(Cart)= 0.00073410 RMS(Int)= 0.07496889 New curvilinear step failed, DQL= 5.40D+00 SP=-8.64D-01. ITry= 1 IFail=1 DXMaxC= 4.51D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.08613723 RMS(Int)= 0.04044070 Iteration 2 RMS(Cart)= 0.00093935 RMS(Int)= 0.03962813 Iteration 3 RMS(Cart)= 0.00089288 RMS(Int)= 0.03885893 Iteration 4 RMS(Cart)= 0.00084998 RMS(Int)= 0.03812961 Iteration 5 RMS(Cart)= 0.00081022 RMS(Int)= 0.03743706 Iteration 6 RMS(Cart)= 0.00077333 RMS(Int)= 0.03677848 Iteration 7 RMS(Cart)= 0.00073895 RMS(Int)= 0.03615137 Iteration 8 RMS(Cart)= 0.00070684 RMS(Int)= 0.03555346 Iteration 9 RMS(Cart)= 0.00067673 RMS(Int)= 0.03498271 Iteration 10 RMS(Cart)= 0.00064839 RMS(Int)= 0.03443723 Iteration 11 RMS(Cart)= 0.00062158 RMS(Int)= 0.03391520 Iteration 12 RMS(Cart)= 0.00059602 RMS(Int)= 0.03341474 Iteration 13 RMS(Cart)= 0.00057129 RMS(Int)= 0.03293329 Iteration 14 RMS(Cart)= 0.00054655 RMS(Int)= 0.03246298 Iteration 15 RMS(Cart)= 0.00051830 RMS(Int)= 0.47428748 Iteration 16 RMS(Cart)= 0.05200593 RMS(Int)= 0.46676718 Iteration 17 RMS(Cart)= 0.00201575 RMS(Int)= 0.43648711 Iteration 18 RMS(Cart)= 0.00475238 RMS(Int)= 0.41440287 Iteration 19 RMS(Cart)= 0.00300231 RMS(Int)= 0.38756230 Iteration 20 RMS(Cart)= 0.00216646 RMS(Int)= 0.35932900 Iteration 21 RMS(Cart)= 0.00204071 RMS(Int)= 0.32943168 Iteration 22 RMS(Cart)= 0.00293336 RMS(Int)= 0.29907751 Iteration 23 RMS(Cart)= 0.00378668 RMS(Int)= 0.26899020 Iteration 24 RMS(Cart)= 0.00420909 RMS(Int)= 0.23953718 Iteration 25 RMS(Cart)= 0.00401160 RMS(Int)= 0.21189042 Iteration 26 RMS(Cart)= 0.00299338 RMS(Int)= 0.19006071 Iteration 27 RMS(Cart)= 0.00129719 RMS(Int)= 0.18093002 Iteration 28 RMS(Cart)= 0.00052840 RMS(Int)= 0.17734557 Iteration 29 RMS(Cart)= 0.00040392 RMS(Int)= 0.17454043 Iteration 30 RMS(Cart)= 0.00035651 RMS(Int)= 0.17199150 Iteration 31 RMS(Cart)= 0.00033074 RMS(Int)= 0.16955672 Iteration 32 RMS(Cart)= 0.00031422 RMS(Int)= 0.16717378 Iteration 33 RMS(Cart)= 0.00030311 RMS(Int)= 0.16480543 Iteration 34 RMS(Cart)= 0.00029499 RMS(Int)= 0.16242099 Iteration 35 RMS(Cart)= 0.00028944 RMS(Int)= 0.15998565 Iteration 36 RMS(Cart)= 0.00028617 RMS(Int)= 0.15744540 Iteration 37 RMS(Cart)= 0.00028533 RMS(Int)= 0.15468719 Iteration 38 RMS(Cart)= 0.00028767 RMS(Int)= 0.15135517 Iteration 39 RMS(Cart)= 0.00029630 RMS(Int)= 0.14392673 Iteration 40 RMS(Cart)= 0.00034345 RMS(Int)= 0.33577019 New curvilinear step failed, DQL= 5.44D+00 SP=-3.26D-01. ITry= 2 IFail=1 DXMaxC= 4.28D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.08543727 RMS(Int)= 0.03570360 Iteration 2 RMS(Cart)= 0.00057820 RMS(Int)= 0.03521543 Iteration 3 RMS(Cart)= 0.00055809 RMS(Int)= 0.03474548 Iteration 4 RMS(Cart)= 0.00053910 RMS(Int)= 0.03429270 Iteration 5 RMS(Cart)= 0.00052112 RMS(Int)= 0.03385613 Iteration 6 RMS(Cart)= 0.00050410 RMS(Int)= 0.03343489 Iteration 7 RMS(Cart)= 0.00048796 RMS(Int)= 0.03302815 Iteration 8 RMS(Cart)= 0.00047262 RMS(Int)= 0.03263516 Iteration 9 RMS(Cart)= 0.00045805 RMS(Int)= 0.03225521 Iteration 10 RMS(Cart)= 0.00044418 RMS(Int)= 0.03188764 Iteration 11 RMS(Cart)= 0.00043097 RMS(Int)= 0.03153185 Iteration 12 RMS(Cart)= 0.00041836 RMS(Int)= 0.03118726 Iteration 13 RMS(Cart)= 0.00040633 RMS(Int)= 0.03085335 Iteration 14 RMS(Cart)= 0.00039482 RMS(Int)= 0.03052962 Iteration 15 RMS(Cart)= 0.00038382 RMS(Int)= 0.03021560 Iteration 16 RMS(Cart)= 0.00037327 RMS(Int)= 0.02991087 Iteration 17 RMS(Cart)= 0.00036316 RMS(Int)= 0.02961502 Iteration 18 RMS(Cart)= 0.00035345 RMS(Int)= 0.02932766 Iteration 19 RMS(Cart)= 0.00034411 RMS(Int)= 0.02904844 Iteration 20 RMS(Cart)= 0.00033510 RMS(Int)= 0.02877702 Iteration 21 RMS(Cart)= 0.00032641 RMS(Int)= 0.02851308 Iteration 22 RMS(Cart)= 0.00031799 RMS(Int)= 0.02825630 Iteration 23 RMS(Cart)= 0.00030980 RMS(Int)= 0.02800635 Iteration 24 RMS(Cart)= 0.00030176 RMS(Int)= 0.02776286 Iteration 25 RMS(Cart)= 0.00029375 RMS(Int)= 0.02752515 Iteration 26 RMS(Cart)= 0.00028545 RMS(Int)= 0.02729005 Iteration 27 RMS(Cart)= 0.00027509 RMS(Int)= 0.47648684 Iteration 28 RMS(Cart)= 0.04392935 RMS(Int)= 0.46962813 Iteration 29 RMS(Cart)= 0.00140954 RMS(Int)= 0.43939834 Iteration 30 RMS(Cart)= 0.00444407 RMS(Int)= 0.41904405 Iteration 31 RMS(Cart)= 0.00273457 RMS(Int)= 0.39281397 Iteration 32 RMS(Cart)= 0.00213546 RMS(Int)= 0.36543587 Iteration 33 RMS(Cart)= 0.00163627 RMS(Int)= 0.33634044 Iteration 34 RMS(Cart)= 0.00219469 RMS(Int)= 0.30590433 Iteration 35 RMS(Cart)= 0.00302054 RMS(Int)= 0.27560403 Iteration 36 RMS(Cart)= 0.00356729 RMS(Int)= 0.24567614 Iteration 37 RMS(Cart)= 0.00364300 RMS(Int)= 0.21678019 Iteration 38 RMS(Cart)= 0.00306329 RMS(Int)= 0.19119935 Iteration 39 RMS(Cart)= 0.00178724 RMS(Int)= 0.17549061 Iteration 40 RMS(Cart)= 0.00058824 RMS(Int)= 0.17069421 Iteration 41 RMS(Cart)= 0.00037225 RMS(Int)= 0.16762693 Iteration 42 RMS(Cart)= 0.00031382 RMS(Int)= 0.16497319 Iteration 43 RMS(Cart)= 0.00028629 RMS(Int)= 0.16248651 Iteration 44 RMS(Cart)= 0.00027002 RMS(Int)= 0.16007732 Iteration 45 RMS(Cart)= 0.00025940 RMS(Int)= 0.15769960 Iteration 46 RMS(Cart)= 0.00025255 RMS(Int)= 0.15532099 Iteration 47 RMS(Cart)= 0.00024793 RMS(Int)= 0.15291005 Iteration 48 RMS(Cart)= 0.00024542 RMS(Int)= 0.15042478 Iteration 49 RMS(Cart)= 0.00024500 RMS(Int)= 0.14778961 Iteration 50 RMS(Cart)= 0.00024702 RMS(Int)= 0.14481545 Iteration 51 RMS(Cart)= 0.00025287 RMS(Int)= 0.14064399 Iteration 52 RMS(Cart)= 0.00026950 RMS(Int)= 0.33069480 New curvilinear step failed, DQL= 5.44D+00 SP=-9.71D-01. ITry= 3 IFail=1 DXMaxC= 4.05D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.08508997 RMS(Int)= 0.03118266 Iteration 2 RMS(Cart)= 0.00029409 RMS(Int)= 0.03094069 Iteration 3 RMS(Cart)= 0.00028785 RMS(Int)= 0.03070418 Iteration 4 RMS(Cart)= 0.00028183 RMS(Int)= 0.03047295 Iteration 5 RMS(Cart)= 0.00027601 RMS(Int)= 0.03024680 Iteration 6 RMS(Cart)= 0.00027038 RMS(Int)= 0.03002556 Iteration 7 RMS(Cart)= 0.00026494 RMS(Int)= 0.02980907 Iteration 8 RMS(Cart)= 0.00025967 RMS(Int)= 0.02959717 Iteration 9 RMS(Cart)= 0.00025458 RMS(Int)= 0.02938970 Iteration 10 RMS(Cart)= 0.00024964 RMS(Int)= 0.02918653 Iteration 11 RMS(Cart)= 0.00024486 RMS(Int)= 0.02898751 Iteration 12 RMS(Cart)= 0.00024023 RMS(Int)= 0.02879251 Iteration 13 RMS(Cart)= 0.00023574 RMS(Int)= 0.02860141 Iteration 14 RMS(Cart)= 0.00023138 RMS(Int)= 0.02841409 Iteration 15 RMS(Cart)= 0.00022715 RMS(Int)= 0.02823042 Iteration 16 RMS(Cart)= 0.00022305 RMS(Int)= 0.02805031 Iteration 17 RMS(Cart)= 0.00021907 RMS(Int)= 0.02787363 Iteration 18 RMS(Cart)= 0.00021520 RMS(Int)= 0.02770030 Iteration 19 RMS(Cart)= 0.00021144 RMS(Int)= 0.02753021 Iteration 20 RMS(Cart)= 0.00020779 RMS(Int)= 0.02736328 Iteration 21 RMS(Cart)= 0.00020424 RMS(Int)= 0.02719940 Iteration 22 RMS(Cart)= 0.00020078 RMS(Int)= 0.02703849 Iteration 23 RMS(Cart)= 0.00019742 RMS(Int)= 0.02688048 Iteration 24 RMS(Cart)= 0.00019415 RMS(Int)= 0.02672528 Iteration 25 RMS(Cart)= 0.00019097 RMS(Int)= 0.02657281 Iteration 26 RMS(Cart)= 0.00018787 RMS(Int)= 0.02642300 Iteration 27 RMS(Cart)= 0.00018485 RMS(Int)= 0.02627578 Iteration 28 RMS(Cart)= 0.00018191 RMS(Int)= 0.02613108 Iteration 29 RMS(Cart)= 0.00017904 RMS(Int)= 0.02598883 Iteration 30 RMS(Cart)= 0.00017624 RMS(Int)= 0.02584898 Iteration 31 RMS(Cart)= 0.00017352 RMS(Int)= 0.02571145 Iteration 32 RMS(Cart)= 0.00017086 RMS(Int)= 0.02557619 Iteration 33 RMS(Cart)= 0.00016827 RMS(Int)= 0.02544315 Iteration 34 RMS(Cart)= 0.00016573 RMS(Int)= 0.02531226 Iteration 35 RMS(Cart)= 0.00016326 RMS(Int)= 0.02518348 Iteration 36 RMS(Cart)= 0.00016085 RMS(Int)= 0.02505675 Iteration 37 RMS(Cart)= 0.00015849 RMS(Int)= 0.02493203 Iteration 38 RMS(Cart)= 0.00015619 RMS(Int)= 0.02480926 Iteration 39 RMS(Cart)= 0.00015394 RMS(Int)= 0.02468840 Iteration 40 RMS(Cart)= 0.00015174 RMS(Int)= 0.02456941 Iteration 41 RMS(Cart)= 0.00014959 RMS(Int)= 0.02445223 Iteration 42 RMS(Cart)= 0.00014749 RMS(Int)= 0.02433684 Iteration 43 RMS(Cart)= 0.00014544 RMS(Int)= 0.02422319 Iteration 44 RMS(Cart)= 0.00014342 RMS(Int)= 0.02411124 Iteration 45 RMS(Cart)= 0.00014145 RMS(Int)= 0.02400095 Iteration 46 RMS(Cart)= 0.00013952 RMS(Int)= 0.02389229 Iteration 47 RMS(Cart)= 0.00013764 RMS(Int)= 0.02378522 Iteration 48 RMS(Cart)= 0.00013578 RMS(Int)= 0.02367970 Iteration 49 RMS(Cart)= 0.00013397 RMS(Int)= 0.02357572 Iteration 50 RMS(Cart)= 0.00013219 RMS(Int)= 0.02347322 Iteration 51 RMS(Cart)= 0.00013045 RMS(Int)= 0.02337219 Iteration 52 RMS(Cart)= 0.00012874 RMS(Int)= 0.02327259 Iteration 53 RMS(Cart)= 0.00012705 RMS(Int)= 0.02317440 Iteration 54 RMS(Cart)= 0.00012540 RMS(Int)= 0.02307758 Iteration 55 RMS(Cart)= 0.00012377 RMS(Int)= 0.02298212 Iteration 56 RMS(Cart)= 0.00012217 RMS(Int)= 0.02288798 Iteration 57 RMS(Cart)= 0.00012059 RMS(Int)= 0.02279515 Iteration 58 RMS(Cart)= 0.00011902 RMS(Int)= 0.02270359 Iteration 59 RMS(Cart)= 0.00011746 RMS(Int)= 0.02261329 Iteration 60 RMS(Cart)= 0.00011590 RMS(Int)= 0.02252421 Iteration 61 RMS(Cart)= 0.00011430 RMS(Int)= 0.02243628 Iteration 62 RMS(Cart)= 0.00011260 RMS(Int)= 0.02234900 Iteration 63 RMS(Cart)= 0.00011035 RMS(Int)= 0.47814235 Iteration 64 RMS(Cart)= 0.03580107 RMS(Int)= 0.47200064 Iteration 65 RMS(Cart)= 0.00088720 RMS(Int)= 0.44184220 Iteration 66 RMS(Cart)= 0.00410045 RMS(Int)= 0.42421193 Iteration 67 RMS(Cart)= 0.00234811 RMS(Int)= 0.39863477 Iteration 68 RMS(Cart)= 0.00216503 RMS(Int)= 0.37249024 Iteration 69 RMS(Cart)= 0.00148157 RMS(Int)= 0.34443838 Iteration 70 RMS(Cart)= 0.00151309 RMS(Int)= 0.31496946 Iteration 71 RMS(Cart)= 0.00219903 RMS(Int)= 0.28453201 Iteration 72 RMS(Cart)= 0.00283733 RMS(Int)= 0.25424678 Iteration 73 RMS(Cart)= 0.00315358 RMS(Int)= 0.22441977 Iteration 74 RMS(Cart)= 0.00298968 RMS(Int)= 0.19600944 Iteration 75 RMS(Cart)= 0.00226230 RMS(Int)= 0.17235918 Iteration 76 RMS(Cart)= 0.00107415 RMS(Int)= 0.16080022 Iteration 77 RMS(Cart)= 0.00038651 RMS(Int)= 0.15688243 Iteration 78 RMS(Cart)= 0.00028249 RMS(Int)= 0.15398102 Iteration 79 RMS(Cart)= 0.00024760 RMS(Int)= 0.15138523 Iteration 80 RMS(Cart)= 0.00023029 RMS(Int)= 0.14892211 Iteration 81 RMS(Cart)= 0.00022016 RMS(Int)= 0.14652061 Iteration 82 RMS(Cart)= 0.00021394 RMS(Int)= 0.14414071 Iteration 83 RMS(Cart)= 0.00021055 RMS(Int)= 0.14175155 Iteration 84 RMS(Cart)= 0.00020912 RMS(Int)= 0.13932018 Iteration 85 RMS(Cart)= 0.00020948 RMS(Int)= 0.13679865 Iteration 86 RMS(Cart)= 0.00021173 RMS(Int)= 0.13409323 Iteration 87 RMS(Cart)= 0.00021638 RMS(Int)= 0.13094045 Iteration 88 RMS(Cart)= 0.00022481 RMS(Int)= 0.12569024 Iteration 89 RMS(Cart)= 0.00025163 RMS(Int)= 0.35201170 Iteration 90 RMS(Cart)= 0.00068747 RMS(Int)= 0.12757054 Iteration 91 RMS(Cart)= 0.00026295 RMS(Int)= 0.12402113 Iteration 92 RMS(Cart)= 0.00027401 RMS(Int)= 0.11182205 Iteration 93 RMS(Cart)= 0.00036027 RMS(Int)= 0.36785542 Iteration 94 RMS(Cart)= 0.00063569 RMS(Int)= 0.11048309 Iteration 95 RMS(Cart)= 0.00038802 RMS(Int)= 0.35285519 New curvilinear step failed, DQL= 5.44D+00 SP=-3.31D-01. ITry= 4 IFail=1 DXMaxC= 3.83D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.08509994 RMS(Int)= 0.02698309 Iteration 2 RMS(Cart)= 0.00008106 RMS(Int)= 0.02691827 Iteration 3 RMS(Cart)= 0.00008035 RMS(Int)= 0.02685404 Iteration 4 RMS(Cart)= 0.00007966 RMS(Int)= 0.02679038 Iteration 5 RMS(Cart)= 0.00007897 RMS(Int)= 0.02672731 Iteration 6 RMS(Cart)= 0.00007830 RMS(Int)= 0.02666479 Iteration 7 RMS(Cart)= 0.00007763 RMS(Int)= 0.02660284 Iteration 8 RMS(Cart)= 0.00007697 RMS(Int)= 0.02654143 Iteration 9 RMS(Cart)= 0.00007632 RMS(Int)= 0.02648056 Iteration 10 RMS(Cart)= 0.00007569 RMS(Int)= 0.02642023 Iteration 11 RMS(Cart)= 0.00007506 RMS(Int)= 0.02636043 Iteration 12 RMS(Cart)= 0.00007443 RMS(Int)= 0.02630114 Iteration 13 RMS(Cart)= 0.00007382 RMS(Int)= 0.02624237 Iteration 14 RMS(Cart)= 0.00007322 RMS(Int)= 0.02618410 Iteration 15 RMS(Cart)= 0.00007262 RMS(Int)= 0.02612633 Iteration 16 RMS(Cart)= 0.00007203 RMS(Int)= 0.02606905 Iteration 17 RMS(Cart)= 0.00007145 RMS(Int)= 0.02601225 Iteration 18 RMS(Cart)= 0.00007087 RMS(Int)= 0.02595593 Iteration 19 RMS(Cart)= 0.00007031 RMS(Int)= 0.02590009 Iteration 20 RMS(Cart)= 0.00006975 RMS(Int)= 0.02584471 Iteration 21 RMS(Cart)= 0.00006920 RMS(Int)= 0.02578979 Iteration 22 RMS(Cart)= 0.00006865 RMS(Int)= 0.02573532 Iteration 23 RMS(Cart)= 0.00006812 RMS(Int)= 0.02568130 Iteration 24 RMS(Cart)= 0.00006758 RMS(Int)= 0.02562772 Iteration 25 RMS(Cart)= 0.00006706 RMS(Int)= 0.02557458 Iteration 26 RMS(Cart)= 0.00006654 RMS(Int)= 0.02552187 Iteration 27 RMS(Cart)= 0.00006603 RMS(Int)= 0.02546958 Iteration 28 RMS(Cart)= 0.00006553 RMS(Int)= 0.02541771 Iteration 29 RMS(Cart)= 0.00006503 RMS(Int)= 0.02536625 Iteration 30 RMS(Cart)= 0.00006454 RMS(Int)= 0.02531521 Iteration 31 RMS(Cart)= 0.00006405 RMS(Int)= 0.02526456 Iteration 32 RMS(Cart)= 0.00006357 RMS(Int)= 0.02521432 Iteration 33 RMS(Cart)= 0.00006310 RMS(Int)= 0.02516447 Iteration 34 RMS(Cart)= 0.00006263 RMS(Int)= 0.02511501 Iteration 35 RMS(Cart)= 0.00006217 RMS(Int)= 0.02506593 Iteration 36 RMS(Cart)= 0.00006171 RMS(Int)= 0.02501723 Iteration 37 RMS(Cart)= 0.00006126 RMS(Int)= 0.02496891 Iteration 38 RMS(Cart)= 0.00006081 RMS(Int)= 0.02492095 Iteration 39 RMS(Cart)= 0.00006037 RMS(Int)= 0.02487336 Iteration 40 RMS(Cart)= 0.00005993 RMS(Int)= 0.02482613 Iteration 41 RMS(Cart)= 0.00005950 RMS(Int)= 0.02477926 Iteration 42 RMS(Cart)= 0.00005908 RMS(Int)= 0.02473274 Iteration 43 RMS(Cart)= 0.00005866 RMS(Int)= 0.02468657 Iteration 44 RMS(Cart)= 0.00005824 RMS(Int)= 0.02464075 Iteration 45 RMS(Cart)= 0.00005783 RMS(Int)= 0.02459526 Iteration 46 RMS(Cart)= 0.00005742 RMS(Int)= 0.02455011 Iteration 47 RMS(Cart)= 0.00005702 RMS(Int)= 0.02450529 Iteration 48 RMS(Cart)= 0.00005662 RMS(Int)= 0.02446080 Iteration 49 RMS(Cart)= 0.00005623 RMS(Int)= 0.02441663 Iteration 50 RMS(Cart)= 0.00005584 RMS(Int)= 0.02437279 Iteration 51 RMS(Cart)= 0.00005546 RMS(Int)= 0.02432926 Iteration 52 RMS(Cart)= 0.00005508 RMS(Int)= 0.02428605 Iteration 53 RMS(Cart)= 0.00005470 RMS(Int)= 0.02424314 Iteration 54 RMS(Cart)= 0.00005433 RMS(Int)= 0.02420054 Iteration 55 RMS(Cart)= 0.00005397 RMS(Int)= 0.02415825 Iteration 56 RMS(Cart)= 0.00005360 RMS(Int)= 0.02411625 Iteration 57 RMS(Cart)= 0.00005324 RMS(Int)= 0.02407455 Iteration 58 RMS(Cart)= 0.00005289 RMS(Int)= 0.02403315 Iteration 59 RMS(Cart)= 0.00005254 RMS(Int)= 0.02399203 Iteration 60 RMS(Cart)= 0.00005219 RMS(Int)= 0.02395120 Iteration 61 RMS(Cart)= 0.00005185 RMS(Int)= 0.02391065 Iteration 62 RMS(Cart)= 0.00005151 RMS(Int)= 0.02387038 Iteration 63 RMS(Cart)= 0.00005117 RMS(Int)= 0.02383039 Iteration 64 RMS(Cart)= 0.00005084 RMS(Int)= 0.02379067 Iteration 65 RMS(Cart)= 0.00005051 RMS(Int)= 0.02375123 Iteration 66 RMS(Cart)= 0.00005018 RMS(Int)= 0.02371205 Iteration 67 RMS(Cart)= 0.00004986 RMS(Int)= 0.02367314 Iteration 68 RMS(Cart)= 0.00004954 RMS(Int)= 0.02363449 Iteration 69 RMS(Cart)= 0.00004922 RMS(Int)= 0.02359610 Iteration 70 RMS(Cart)= 0.00004891 RMS(Int)= 0.02355797 Iteration 71 RMS(Cart)= 0.00004860 RMS(Int)= 0.02352009 Iteration 72 RMS(Cart)= 0.00004829 RMS(Int)= 0.02348246 Iteration 73 RMS(Cart)= 0.00004799 RMS(Int)= 0.02344508 Iteration 74 RMS(Cart)= 0.00004769 RMS(Int)= 0.02340795 Iteration 75 RMS(Cart)= 0.00004739 RMS(Int)= 0.02337106 Iteration 76 RMS(Cart)= 0.00004710 RMS(Int)= 0.02333442 Iteration 77 RMS(Cart)= 0.00004681 RMS(Int)= 0.02329801 Iteration 78 RMS(Cart)= 0.00004652 RMS(Int)= 0.02326184 Iteration 79 RMS(Cart)= 0.00004624 RMS(Int)= 0.02322590 Iteration 80 RMS(Cart)= 0.00004595 RMS(Int)= 0.02319019 Iteration 81 RMS(Cart)= 0.00004567 RMS(Int)= 0.02315472 Iteration 82 RMS(Cart)= 0.00004540 RMS(Int)= 0.02311946 Iteration 83 RMS(Cart)= 0.00004512 RMS(Int)= 0.02308444 Iteration 84 RMS(Cart)= 0.00004485 RMS(Int)= 0.02304963 Iteration 85 RMS(Cart)= 0.00004458 RMS(Int)= 0.02301505 Iteration 86 RMS(Cart)= 0.00004432 RMS(Int)= 0.02298069 Iteration 87 RMS(Cart)= 0.00004405 RMS(Int)= 0.02294654 Iteration 88 RMS(Cart)= 0.00004379 RMS(Int)= 0.02291260 Iteration 89 RMS(Cart)= 0.00004353 RMS(Int)= 0.02287887 Iteration 90 RMS(Cart)= 0.00004328 RMS(Int)= 0.02284536 Iteration 91 RMS(Cart)= 0.00004302 RMS(Int)= 0.02281205 Iteration 92 RMS(Cart)= 0.00004277 RMS(Int)= 0.02277895 Iteration 93 RMS(Cart)= 0.00004252 RMS(Int)= 0.02274605 Iteration 94 RMS(Cart)= 0.00004228 RMS(Int)= 0.02271335 Iteration 95 RMS(Cart)= 0.00004203 RMS(Int)= 0.02268085 Iteration 96 RMS(Cart)= 0.00004179 RMS(Int)= 0.02264855 Iteration 97 RMS(Cart)= 0.00004155 RMS(Int)= 0.02261644 Iteration 98 RMS(Cart)= 0.00004131 RMS(Int)= 0.02258453 Iteration 99 RMS(Cart)= 0.00004108 RMS(Int)= 0.02255281 Iteration100 RMS(Cart)= 0.00004084 RMS(Int)= 0.02252128 New curvilinear step not converged. ITry= 5 IFail=1 DXMaxC= 2.93D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.08511946 RMS(Int)= 0.02336820 Iteration 2 RMS(Cart)= 0.00004221 RMS(Int)= 0.02333508 Iteration 3 RMS(Cart)= 0.00004200 RMS(Int)= 0.02330214 Iteration 4 RMS(Cart)= 0.00004179 RMS(Int)= 0.02326937 Iteration 5 RMS(Cart)= 0.00004158 RMS(Int)= 0.02323677 Iteration 6 RMS(Cart)= 0.00004137 RMS(Int)= 0.02320435 Iteration 7 RMS(Cart)= 0.00004117 RMS(Int)= 0.02317209 Iteration 8 RMS(Cart)= 0.00004096 RMS(Int)= 0.02314000 Iteration 9 RMS(Cart)= 0.00004076 RMS(Int)= 0.02310807 Iteration 10 RMS(Cart)= 0.00004056 RMS(Int)= 0.02307631 Iteration 11 RMS(Cart)= 0.00004036 RMS(Int)= 0.02304471 Iteration 12 RMS(Cart)= 0.00004016 RMS(Int)= 0.02301328 Iteration 13 RMS(Cart)= 0.00003997 RMS(Int)= 0.02298200 Iteration 14 RMS(Cart)= 0.00003978 RMS(Int)= 0.02295088 Iteration 15 RMS(Cart)= 0.00003958 RMS(Int)= 0.02291992 Iteration 16 RMS(Cart)= 0.00003939 RMS(Int)= 0.02288912 Iteration 17 RMS(Cart)= 0.00003920 RMS(Int)= 0.02285847 Iteration 18 RMS(Cart)= 0.00003902 RMS(Int)= 0.02282798 Iteration 19 RMS(Cart)= 0.00003883 RMS(Int)= 0.02279763 Iteration 20 RMS(Cart)= 0.00003865 RMS(Int)= 0.02276744 Iteration 21 RMS(Cart)= 0.00003846 RMS(Int)= 0.02273740 Iteration 22 RMS(Cart)= 0.00003828 RMS(Int)= 0.02270751 Iteration 23 RMS(Cart)= 0.00003810 RMS(Int)= 0.02267777 Iteration 24 RMS(Cart)= 0.00003792 RMS(Int)= 0.02264817 Iteration 25 RMS(Cart)= 0.00003774 RMS(Int)= 0.02261872 Iteration 26 RMS(Cart)= 0.00003757 RMS(Int)= 0.02258941 Iteration 27 RMS(Cart)= 0.00003739 RMS(Int)= 0.02256025 Iteration 28 RMS(Cart)= 0.00003722 RMS(Int)= 0.02253122 Iteration 29 RMS(Cart)= 0.00003705 RMS(Int)= 0.02250234 Iteration 30 RMS(Cart)= 0.00003688 RMS(Int)= 0.02247360 Iteration 31 RMS(Cart)= 0.00003671 RMS(Int)= 0.02244499 Iteration 32 RMS(Cart)= 0.00003654 RMS(Int)= 0.02241653 Iteration 33 RMS(Cart)= 0.00003637 RMS(Int)= 0.02238820 Iteration 34 RMS(Cart)= 0.00003621 RMS(Int)= 0.02236000 Iteration 35 RMS(Cart)= 0.00003604 RMS(Int)= 0.02233194 Iteration 36 RMS(Cart)= 0.00003588 RMS(Int)= 0.02230402 Iteration 37 RMS(Cart)= 0.00003572 RMS(Int)= 0.02227622 Iteration 38 RMS(Cart)= 0.00003556 RMS(Int)= 0.02224856 Iteration 39 RMS(Cart)= 0.00003540 RMS(Int)= 0.02222103 Iteration 40 RMS(Cart)= 0.00003524 RMS(Int)= 0.02219362 Iteration 41 RMS(Cart)= 0.00003508 RMS(Int)= 0.02216635 Iteration 42 RMS(Cart)= 0.00003493 RMS(Int)= 0.02213920 Iteration 43 RMS(Cart)= 0.00003477 RMS(Int)= 0.02211218 Iteration 44 RMS(Cart)= 0.00003462 RMS(Int)= 0.02208528 Iteration 45 RMS(Cart)= 0.00003447 RMS(Int)= 0.02205851 Iteration 46 RMS(Cart)= 0.00003432 RMS(Int)= 0.02203186 Iteration 47 RMS(Cart)= 0.00003417 RMS(Int)= 0.02200533 Iteration 48 RMS(Cart)= 0.00003402 RMS(Int)= 0.02197893 Iteration 49 RMS(Cart)= 0.00003387 RMS(Int)= 0.02195265 Iteration 50 RMS(Cart)= 0.00003372 RMS(Int)= 0.02192648 Iteration 51 RMS(Cart)= 0.00003358 RMS(Int)= 0.02190044 Iteration 52 RMS(Cart)= 0.00003343 RMS(Int)= 0.02187451 Iteration 53 RMS(Cart)= 0.00003329 RMS(Int)= 0.02184870 Iteration 54 RMS(Cart)= 0.00003315 RMS(Int)= 0.02182301 Iteration 55 RMS(Cart)= 0.00003301 RMS(Int)= 0.02179744 Iteration 56 RMS(Cart)= 0.00003286 RMS(Int)= 0.02177197 Iteration 57 RMS(Cart)= 0.00003272 RMS(Int)= 0.02174663 Iteration 58 RMS(Cart)= 0.00003259 RMS(Int)= 0.02172139 Iteration 59 RMS(Cart)= 0.00003245 RMS(Int)= 0.02169627 Iteration 60 RMS(Cart)= 0.00003231 RMS(Int)= 0.02167126 Iteration 61 RMS(Cart)= 0.00003218 RMS(Int)= 0.02164635 Iteration 62 RMS(Cart)= 0.00003204 RMS(Int)= 0.02162156 Iteration 63 RMS(Cart)= 0.00003191 RMS(Int)= 0.02159688 Iteration 64 RMS(Cart)= 0.00003177 RMS(Int)= 0.02157231 Iteration 65 RMS(Cart)= 0.00003164 RMS(Int)= 0.02154784 Iteration 66 RMS(Cart)= 0.00003151 RMS(Int)= 0.02152348 Iteration 67 RMS(Cart)= 0.00003138 RMS(Int)= 0.02149923 Iteration 68 RMS(Cart)= 0.00003125 RMS(Int)= 0.02147508 Iteration 69 RMS(Cart)= 0.00003112 RMS(Int)= 0.02145104 Iteration 70 RMS(Cart)= 0.00003100 RMS(Int)= 0.02142710 Iteration 71 RMS(Cart)= 0.00003087 RMS(Int)= 0.02140326 Iteration 72 RMS(Cart)= 0.00003074 RMS(Int)= 0.02137953 Iteration 73 RMS(Cart)= 0.00003062 RMS(Int)= 0.02135590 Iteration 74 RMS(Cart)= 0.00003050 RMS(Int)= 0.02133236 Iteration 75 RMS(Cart)= 0.00003037 RMS(Int)= 0.02130893 Iteration 76 RMS(Cart)= 0.00003025 RMS(Int)= 0.02128560 Iteration 77 RMS(Cart)= 0.00003013 RMS(Int)= 0.02126237 Iteration 78 RMS(Cart)= 0.00003001 RMS(Int)= 0.02123923 Iteration 79 RMS(Cart)= 0.00002989 RMS(Int)= 0.02121620 Iteration 80 RMS(Cart)= 0.00002977 RMS(Int)= 0.02119326 Iteration 81 RMS(Cart)= 0.00002965 RMS(Int)= 0.02117041 Iteration 82 RMS(Cart)= 0.00002953 RMS(Int)= 0.02114767 Iteration 83 RMS(Cart)= 0.00002942 RMS(Int)= 0.02112501 Iteration 84 RMS(Cart)= 0.00002930 RMS(Int)= 0.02110245 Iteration 85 RMS(Cart)= 0.00002918 RMS(Int)= 0.02107999 Iteration 86 RMS(Cart)= 0.00002907 RMS(Int)= 0.02105761 Iteration 87 RMS(Cart)= 0.00002896 RMS(Int)= 0.02103533 Iteration 88 RMS(Cart)= 0.00002884 RMS(Int)= 0.02101315 Iteration 89 RMS(Cart)= 0.00002873 RMS(Int)= 0.02099105 Iteration 90 RMS(Cart)= 0.00002862 RMS(Int)= 0.02096904 Iteration 91 RMS(Cart)= 0.00002851 RMS(Int)= 0.02094713 Iteration 92 RMS(Cart)= 0.00002840 RMS(Int)= 0.02092530 Iteration 93 RMS(Cart)= 0.00002829 RMS(Int)= 0.02090356 Iteration 94 RMS(Cart)= 0.00002818 RMS(Int)= 0.02088191 Iteration 95 RMS(Cart)= 0.00002807 RMS(Int)= 0.02086035 Iteration 96 RMS(Cart)= 0.00002797 RMS(Int)= 0.02083887 Iteration 97 RMS(Cart)= 0.00002786 RMS(Int)= 0.02081748 Iteration 98 RMS(Cart)= 0.00002775 RMS(Int)= 0.02079618 Iteration 99 RMS(Cart)= 0.00002765 RMS(Int)= 0.02077496 Iteration100 RMS(Cart)= 0.00002754 RMS(Int)= 0.02075383 New curvilinear step not converged. ITry= 6 IFail=1 DXMaxC= 2.96D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.08596336 RMS(Int)= 0.02060186 Iteration 2 RMS(Cart)= 0.00024773 RMS(Int)= 0.02041001 Iteration 3 RMS(Cart)= 0.00024184 RMS(Int)= 0.02022305 Iteration 4 RMS(Cart)= 0.00023617 RMS(Int)= 0.02004079 Iteration 5 RMS(Cart)= 0.00023072 RMS(Int)= 0.01986305 Iteration 6 RMS(Cart)= 0.00022547 RMS(Int)= 0.01968967 Iteration 7 RMS(Cart)= 0.00022041 RMS(Int)= 0.01952047 Iteration 8 RMS(Cart)= 0.00021552 RMS(Int)= 0.01935530 Iteration 9 RMS(Cart)= 0.00021082 RMS(Int)= 0.01919404 Iteration 10 RMS(Cart)= 0.00020627 RMS(Int)= 0.01903652 Iteration 11 RMS(Cart)= 0.00020188 RMS(Int)= 0.01888264 Iteration 12 RMS(Cart)= 0.00019764 RMS(Int)= 0.01873225 Iteration 13 RMS(Cart)= 0.00019355 RMS(Int)= 0.01858525 Iteration 14 RMS(Cart)= 0.00018958 RMS(Int)= 0.01844151 Iteration 15 RMS(Cart)= 0.00018575 RMS(Int)= 0.01830094 Iteration 16 RMS(Cart)= 0.00018204 RMS(Int)= 0.01816343 Iteration 17 RMS(Cart)= 0.00017844 RMS(Int)= 0.01802887 Iteration 18 RMS(Cart)= 0.00017496 RMS(Int)= 0.01789718 Iteration 19 RMS(Cart)= 0.00017159 RMS(Int)= 0.01776827 Iteration 20 RMS(Cart)= 0.00016831 RMS(Int)= 0.01764204 Iteration 21 RMS(Cart)= 0.00016514 RMS(Int)= 0.01751842 Iteration 22 RMS(Cart)= 0.00016206 RMS(Int)= 0.01739733 Iteration 23 RMS(Cart)= 0.00015907 RMS(Int)= 0.01727870 Iteration 24 RMS(Cart)= 0.00015617 RMS(Int)= 0.01716244 Iteration 25 RMS(Cart)= 0.00015336 RMS(Int)= 0.01704849 Iteration 26 RMS(Cart)= 0.00015062 RMS(Int)= 0.01693679 Iteration 27 RMS(Cart)= 0.00014796 RMS(Int)= 0.01682726 Iteration 28 RMS(Cart)= 0.00014537 RMS(Int)= 0.01671985 Iteration 29 RMS(Cart)= 0.00014285 RMS(Int)= 0.01661450 Iteration 30 RMS(Cart)= 0.00014041 RMS(Int)= 0.01651115 Iteration 31 RMS(Cart)= 0.00013802 RMS(Int)= 0.01640974 Iteration 32 RMS(Cart)= 0.00013571 RMS(Int)= 0.01631023 Iteration 33 RMS(Cart)= 0.00013345 RMS(Int)= 0.01621256 Iteration 34 RMS(Cart)= 0.00013125 RMS(Int)= 0.01611667 Iteration 35 RMS(Cart)= 0.00012911 RMS(Int)= 0.01602254 Iteration 36 RMS(Cart)= 0.00012702 RMS(Int)= 0.01593010 Iteration 37 RMS(Cart)= 0.00012499 RMS(Int)= 0.01583932 Iteration 38 RMS(Cart)= 0.00012300 RMS(Int)= 0.01575015 Iteration 39 RMS(Cart)= 0.00012107 RMS(Int)= 0.01566255 Iteration 40 RMS(Cart)= 0.00011918 RMS(Int)= 0.01557648 Iteration 41 RMS(Cart)= 0.00011734 RMS(Int)= 0.01549191 Iteration 42 RMS(Cart)= 0.00011555 RMS(Int)= 0.01540879 Iteration 43 RMS(Cart)= 0.00011379 RMS(Int)= 0.01532710 Iteration 44 RMS(Cart)= 0.00011208 RMS(Int)= 0.01524678 Iteration 45 RMS(Cart)= 0.00011041 RMS(Int)= 0.01516783 Iteration 46 RMS(Cart)= 0.00010878 RMS(Int)= 0.01509019 Iteration 47 RMS(Cart)= 0.00010718 RMS(Int)= 0.01501384 Iteration 48 RMS(Cart)= 0.00010562 RMS(Int)= 0.01493874 Iteration 49 RMS(Cart)= 0.00010410 RMS(Int)= 0.01486488 Iteration 50 RMS(Cart)= 0.00010261 RMS(Int)= 0.01479222 Iteration 51 RMS(Cart)= 0.00010115 RMS(Int)= 0.01472073 Iteration 52 RMS(Cart)= 0.00009973 RMS(Int)= 0.01465038 Iteration 53 RMS(Cart)= 0.00009834 RMS(Int)= 0.01458116 Iteration 54 RMS(Cart)= 0.00009697 RMS(Int)= 0.01451303 Iteration 55 RMS(Cart)= 0.00009564 RMS(Int)= 0.01444597 Iteration 56 RMS(Cart)= 0.00009434 RMS(Int)= 0.01437996 Iteration 57 RMS(Cart)= 0.00009306 RMS(Int)= 0.01431497 Iteration 58 RMS(Cart)= 0.00009181 RMS(Int)= 0.01425098 Iteration 59 RMS(Cart)= 0.00009058 RMS(Int)= 0.01418798 Iteration 60 RMS(Cart)= 0.00008938 RMS(Int)= 0.01412593 Iteration 61 RMS(Cart)= 0.00008821 RMS(Int)= 0.01406482 Iteration 62 RMS(Cart)= 0.00008706 RMS(Int)= 0.01400463 Iteration 63 RMS(Cart)= 0.00008593 RMS(Int)= 0.01394533 Iteration 64 RMS(Cart)= 0.00008483 RMS(Int)= 0.01388692 Iteration 65 RMS(Cart)= 0.00008375 RMS(Int)= 0.01382937 Iteration 66 RMS(Cart)= 0.00008268 RMS(Int)= 0.01377266 Iteration 67 RMS(Cart)= 0.00008164 RMS(Int)= 0.01371679 Iteration 68 RMS(Cart)= 0.00008062 RMS(Int)= 0.01366172 Iteration 69 RMS(Cart)= 0.00007962 RMS(Int)= 0.01360744 Iteration 70 RMS(Cart)= 0.00007864 RMS(Int)= 0.01355394 Iteration 71 RMS(Cart)= 0.00007768 RMS(Int)= 0.01350121 Iteration 72 RMS(Cart)= 0.00007673 RMS(Int)= 0.01344922 Iteration 73 RMS(Cart)= 0.00007581 RMS(Int)= 0.01339797 Iteration 74 RMS(Cart)= 0.00007490 RMS(Int)= 0.01334743 Iteration 75 RMS(Cart)= 0.00007401 RMS(Int)= 0.01329760 Iteration 76 RMS(Cart)= 0.00007313 RMS(Int)= 0.01324846 Iteration 77 RMS(Cart)= 0.00007227 RMS(Int)= 0.01319999 Iteration 78 RMS(Cart)= 0.00007143 RMS(Int)= 0.01315219 Iteration 79 RMS(Cart)= 0.00007060 RMS(Int)= 0.01310505 Iteration 80 RMS(Cart)= 0.00006978 RMS(Int)= 0.01305854 Iteration 81 RMS(Cart)= 0.00006898 RMS(Int)= 0.01301266 Iteration 82 RMS(Cart)= 0.00006820 RMS(Int)= 0.01296739 Iteration 83 RMS(Cart)= 0.00006742 RMS(Int)= 0.01292273 Iteration 84 RMS(Cart)= 0.00006667 RMS(Int)= 0.01287867 Iteration 85 RMS(Cart)= 0.00006592 RMS(Int)= 0.01283518 Iteration 86 RMS(Cart)= 0.00006519 RMS(Int)= 0.01279227 Iteration 87 RMS(Cart)= 0.00006447 RMS(Int)= 0.01274992 Iteration 88 RMS(Cart)= 0.00006376 RMS(Int)= 0.01270813 Iteration 89 RMS(Cart)= 0.00006306 RMS(Int)= 0.01266687 Iteration 90 RMS(Cart)= 0.00006238 RMS(Int)= 0.01262614 Iteration 91 RMS(Cart)= 0.00006171 RMS(Int)= 0.01258594 Iteration 92 RMS(Cart)= 0.00006105 RMS(Int)= 0.01254625 Iteration 93 RMS(Cart)= 0.00006040 RMS(Int)= 0.01250707 Iteration 94 RMS(Cart)= 0.00005976 RMS(Int)= 0.01246838 Iteration 95 RMS(Cart)= 0.00005913 RMS(Int)= 0.01243018 Iteration 96 RMS(Cart)= 0.00005851 RMS(Int)= 0.01239246 Iteration 97 RMS(Cart)= 0.00005790 RMS(Int)= 0.01235521 Iteration 98 RMS(Cart)= 0.00005730 RMS(Int)= 0.01231842 Iteration 99 RMS(Cart)= 0.00005671 RMS(Int)= 0.01228209 Iteration100 RMS(Cart)= 0.00005613 RMS(Int)= 0.01224620 New curvilinear step not converged. ITry= 7 IFail=1 DXMaxC= 3.25D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.08735609 RMS(Int)= 0.01829657 Iteration 2 RMS(Cart)= 0.00856299 RMS(Int)= 0.01205456 Iteration 3 RMS(Cart)= 0.00883092 RMS(Int)= 0.00791640 Iteration 4 RMS(Cart)= 0.00278029 RMS(Int)= 0.00747594 Iteration 5 RMS(Cart)= 0.00048178 RMS(Int)= 0.00745702 Iteration 6 RMS(Cart)= 0.00004744 RMS(Int)= 0.00745699 Iteration 7 RMS(Cart)= 0.00000114 RMS(Int)= 0.00745699 Iteration 8 RMS(Cart)= 0.00000003 RMS(Int)= 0.00745699 Iteration 1 RMS(Cart)= 0.00178297 RMS(Int)= 0.00032586 Iteration 2 RMS(Cart)= 0.00028526 RMS(Int)= 0.00034820 Iteration 3 RMS(Cart)= 0.00005559 RMS(Int)= 0.00035718 Iteration 4 RMS(Cart)= 0.00001111 RMS(Int)= 0.00035912 Iteration 5 RMS(Cart)= 0.00000223 RMS(Int)= 0.00035951 Iteration 6 RMS(Cart)= 0.00000045 RMS(Int)= 0.00035959 ITry= 8 IFail=0 DXMaxC= 3.86D-01 DCOld= 1.00D+10 DXMaxT= 2.40D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81531 -0.00104 0.01768 -0.01143 0.01422 2.82953 R2 2.60950 0.00338 -0.01096 0.01528 -0.00975 2.59975 R3 2.25159 0.00014 0.00533 -0.00411 0.00409 2.25568 R4 2.55066 0.01007 -0.00059 0.03072 0.01172 2.56237 R5 2.00471 0.00346 0.00325 -0.00530 0.00166 2.00637 R6 4.15740 0.01480 0.00000 0.00000 0.00000 4.15740 R7 2.82534 -0.00475 -0.03720 -0.00918 -0.03666 2.78868 R8 2.01210 0.00719 -0.03322 0.05365 -0.03952 1.97258 R9 2.91165 0.03498 0.29816 0.07775 0.33124 3.24290 R10 4.15740 0.04839 0.00000 0.00000 0.00000 4.15740 R11 2.63911 0.00461 0.01108 0.00856 0.00958 2.64869 R12 2.24556 0.00373 -0.00205 0.00332 -0.00106 2.24450 R13 2.53495 0.02293 0.20238 0.09865 0.24815 2.78309 R14 2.88915 0.00357 -0.01300 0.00893 -0.00833 2.88082 R15 2.01505 0.00474 -0.10543 0.01556 -0.08777 1.92728 R16 2.02168 0.00169 -0.00634 0.00456 -0.00498 2.01671 R17 2.98872 0.00413 0.09494 0.01525 0.10405 3.09277 R18 2.05206 0.00125 0.00278 0.00108 0.00310 2.05516 R19 2.05348 -0.00104 -0.00175 -0.00467 -0.00315 2.05033 R20 2.89320 -0.00197 -0.00037 0.00390 -0.00328 2.88993 R21 2.03066 0.00033 0.00667 -0.00287 0.00581 2.03647 R22 2.01758 0.00312 0.00004 0.01062 0.00323 2.02081 R23 2.02541 0.00160 0.00815 0.00009 0.00818 2.03359 R24 2.03863 -0.00118 0.12571 -0.12127 0.08933 2.12796 R25 2.56247 0.00932 0.02101 0.01887 0.02462 2.58710 R26 2.65683 -0.00176 -0.06236 -0.00099 -0.06295 2.59388 R27 2.55561 0.01513 -0.03280 0.05050 -0.01588 2.53973 A1 1.86009 -0.00079 -0.01532 0.00501 -0.01403 1.84606 A2 2.27420 -0.00003 0.00510 -0.00337 0.00400 2.27820 A3 2.14797 0.00091 0.01085 0.00021 0.01087 2.15885 A4 1.88690 -0.00047 0.00406 -0.01409 0.00190 1.88880 A5 2.09305 0.00082 -0.02898 0.01170 -0.03365 2.05940 A6 2.23987 -0.00108 -0.02155 0.00898 -0.03323 2.20664 A7 1.89019 0.00026 -0.00145 0.01243 -0.00692 1.88328 A8 2.26786 0.00231 -0.05358 -0.01982 -0.07861 2.18924 A9 1.92896 -0.01709 -0.07688 -0.09442 -0.11259 1.81637 A10 2.02735 -0.00077 -0.00156 0.02356 0.01531 2.04266 A11 2.20688 0.01952 0.20556 0.05969 0.21957 2.42645 A12 1.84288 0.00008 0.00469 -0.01165 0.00630 1.84918 A13 2.29334 0.00159 0.00989 0.01318 0.01131 2.30465 A14 2.14577 -0.00144 -0.01497 0.00334 -0.01696 2.12881 A15 1.93154 0.00072 -0.00069 0.00245 -0.00548 1.92607 A16 1.87321 0.00179 -0.03415 0.05612 -0.01453 1.85868 A17 2.06592 0.00110 0.07835 -0.01299 0.07009 2.13601 A18 1.95371 -0.00305 -0.02428 -0.01694 -0.02680 1.92691 A19 2.01576 -0.00418 0.02476 -0.01727 0.01256 2.02832 A20 1.22354 0.01278 -0.01670 0.07972 0.01534 1.23888 A21 2.14556 -0.00316 -0.06228 -0.03012 -0.07358 2.07199 A22 1.94338 -0.00002 0.03236 -0.00220 0.03149 1.97487 A23 1.92732 -0.00264 -0.01263 -0.00730 -0.01519 1.91213 A24 1.95433 0.00489 -0.00702 0.00625 -0.00425 1.95009 A25 1.85473 0.00097 0.00807 0.00258 0.00898 1.86371 A26 1.87684 -0.00251 -0.01980 -0.00047 -0.02307 1.85377 A27 1.90371 -0.00091 -0.00055 0.00118 0.00222 1.90593 A28 2.50842 -0.00057 0.03836 -0.07723 -0.01103 2.49739 A29 2.95925 0.01230 0.13970 0.15677 0.17436 3.13360 A30 2.02950 0.00120 -0.01585 -0.00565 -0.01800 2.01151 A31 2.14930 -0.00483 -0.00986 -0.01360 -0.02675 2.12255 A32 2.06741 0.00250 0.00054 0.00453 0.00046 2.06786 A33 2.09494 -0.00264 -0.00590 -0.00657 -0.00864 2.08630 A34 2.10306 -0.00262 -0.01340 -0.00593 -0.01537 2.08769 A35 2.05112 0.00605 -0.00301 0.02690 -0.00249 2.04863 A36 2.06312 0.00363 0.01606 0.01797 0.02086 2.08398 A37 2.09932 0.00189 -0.03261 0.01422 -0.02853 2.07080 A38 2.08842 -0.00503 0.02977 -0.03556 0.01744 2.10586 A39 1.98508 -0.00092 0.03001 0.00534 0.00437 1.98945 A40 2.11684 0.00363 0.01660 0.03606 0.01227 2.12912 A41 1.97448 0.00584 0.12989 0.03545 0.12134 2.09582 D1 -0.02455 -0.00112 -0.05170 0.00996 -0.05128 -0.07583 D2 -2.82155 0.00104 0.10341 -0.00858 0.09263 -2.72892 D3 3.07116 0.00123 -0.03744 0.05636 -0.01873 3.05243 D4 0.27417 0.00340 0.11766 0.03783 0.12517 0.39934 D5 0.11603 0.00143 0.07879 0.01533 0.08528 0.20131 D6 -2.98381 -0.00069 0.06597 -0.02677 0.05571 -2.92810 D7 -0.06913 0.00019 0.00573 -0.02978 -0.00190 -0.07102 D8 -2.72109 -0.00367 0.16184 -0.07631 0.12457 -2.59653 D9 2.41555 0.01184 0.22625 -0.02536 0.20154 2.61709 D10 2.68994 -0.00170 -0.16722 -0.00915 -0.16043 2.52951 D11 0.03797 -0.00557 -0.01111 -0.05568 -0.03397 0.00400 D12 -1.10857 0.00994 0.05330 -0.00473 0.04301 -1.06556 D13 0.13758 0.00056 0.04086 0.03813 0.05313 0.19072 D14 -2.95137 -0.00446 0.05065 -0.06895 0.03658 -2.91479 D15 2.86576 0.00475 -0.10312 0.06407 -0.09038 2.77538 D16 -0.22319 -0.00026 -0.09333 -0.04300 -0.10694 -0.33013 D17 -2.21313 0.00633 -0.04644 0.11263 -0.03271 -2.24585 D18 0.98110 0.00132 -0.03665 0.00555 -0.04927 0.93183 D19 -0.73068 -0.00468 -0.20132 -0.20486 -0.25175 -0.98244 D20 1.60602 -0.00388 -0.07226 -0.24046 -0.13585 1.47018 D21 -0.15543 -0.00148 -0.07585 -0.03138 -0.08938 -0.24481 D22 2.93911 0.00311 -0.08386 0.06475 -0.07391 2.86520 D23 3.07897 -0.00543 0.05442 -0.01675 0.04346 3.12242 D24 1.02282 -0.00495 0.03221 -0.01392 0.02226 1.04508 D25 -1.10226 -0.00529 0.04692 -0.01457 0.03282 -1.06944 D26 0.75919 -0.00216 -0.01661 -0.03702 -0.03079 0.72840 D27 -1.29695 -0.00167 -0.03882 -0.03418 -0.05199 -1.34894 D28 2.86115 -0.00202 -0.02411 -0.03484 -0.04142 2.81972 D29 -1.89506 0.00856 0.01846 0.08596 0.04989 -1.84517 D30 2.33198 0.00904 -0.00376 0.08879 0.02869 2.36067 D31 0.20690 0.00870 0.01096 0.08814 0.03926 0.24615 D32 0.82352 0.01356 0.11784 0.17575 0.16968 0.99320 D33 -1.31212 0.00225 -0.04757 -0.03497 -0.05508 -1.36719 D34 -3.11320 0.01309 0.21728 0.19620 0.27038 -2.84282 D35 1.03435 0.00179 0.05187 -0.01451 0.04562 1.07998 D36 -1.05545 0.01465 0.13897 0.19294 0.19142 -0.86403 D37 3.09210 0.00335 -0.02643 -0.01777 -0.03334 3.05876 D38 2.80689 0.00549 0.24125 0.04130 0.24629 3.05318 D39 0.35830 -0.00904 -0.02939 -0.08306 -0.05631 0.30199 D40 -1.70854 0.01270 0.20393 0.13581 0.24276 -1.46579 D41 2.12605 -0.00183 -0.06671 0.01145 -0.05984 2.06621 D42 0.17845 0.01540 0.23379 0.16501 0.27766 0.45611 D43 -2.27014 0.00087 -0.03685 0.04065 -0.02494 -2.29509 D44 2.79469 0.00011 0.02343 0.00603 0.02579 2.82049 D45 -0.64073 -0.00378 -0.09591 -0.05017 -0.10933 -0.75006 D46 -1.34824 0.00147 0.04600 0.00691 0.04672 -1.30152 D47 1.49952 -0.00242 -0.07335 -0.04928 -0.08840 1.41112 D48 0.65612 0.00083 0.04469 0.01029 0.04625 0.70237 D49 -2.77931 -0.00306 -0.07466 -0.04590 -0.08887 -2.86818 D50 -2.94794 0.00266 0.08303 0.05408 0.09924 -2.84870 D51 0.46963 -0.00010 0.19136 -0.00208 0.19123 0.66086 D52 -0.10617 -0.00155 -0.04048 -0.00495 -0.04317 -0.14935 D53 -2.97179 -0.00431 0.06785 -0.06112 0.04882 -2.92297 D54 0.18017 -0.00456 -0.03953 -0.07383 -0.06253 0.11764 D55 -2.69193 -0.00688 -0.08321 -0.06243 -0.10248 -2.79440 D56 3.04444 -0.00179 -0.14755 -0.01747 -0.15348 2.89096 D57 0.17235 -0.00411 -0.19123 -0.00606 -0.19343 -0.02108 D58 2.82607 0.00534 0.06183 0.05648 0.08651 2.91258 D59 0.37367 -0.00669 -0.16292 -0.05639 -0.18919 0.18448 D60 -0.59068 0.00795 0.11570 0.04520 0.13383 -0.45686 D61 -3.04308 -0.00408 -0.10905 -0.06766 -0.14188 3.09823 Item Value Threshold Converged? Maximum Force 0.027888 0.000450 NO RMS Force 0.006422 0.000300 NO Maximum Displacement 0.386353 0.001800 NO RMS Displacement 0.101576 0.001200 NO Predicted change in Energy=-3.087012D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.165736 -0.422450 -0.274583 2 6 0 0.597882 0.914987 0.087059 3 6 0 -0.752826 0.804266 0.130985 4 6 0 -1.109873 -0.563649 -0.292137 5 8 0 0.093042 -1.282185 -0.327605 6 1 0 1.151166 1.780455 -0.181467 7 1 0 -1.430166 1.564273 -0.099682 8 8 0 2.290629 -0.752545 -0.499223 9 8 0 -2.145973 -1.056232 -0.599686 10 6 0 -1.088316 2.247688 2.272900 11 6 0 0.406621 2.495562 2.439366 12 1 0 -1.228534 1.963466 1.303521 13 1 0 -1.825289 2.901024 2.683910 14 1 0 0.676484 2.825863 3.439781 15 1 0 0.723727 3.275999 1.755585 16 1 0 2.269006 1.393128 1.967925 17 1 0 1.540888 -0.792404 2.690211 18 1 0 -0.838285 -1.282006 2.808483 19 1 0 -2.495511 0.387865 2.196473 20 6 0 1.223504 1.230578 2.172485 21 6 0 0.834950 0.010109 2.655944 22 6 0 -0.509159 -0.268169 2.660616 23 6 0 -1.398807 0.641423 2.227694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497325 0.000000 3 C 2.313049 1.355950 0.000000 4 C 2.280053 2.290542 1.475705 0.000000 5 O 1.375728 2.292242 2.297623 1.401626 0.000000 6 H 2.204921 1.061727 2.162350 3.258738 3.243570 7 H 3.273587 2.137621 1.043843 2.160481 3.236423 8 O 1.193654 2.447403 3.476124 3.412035 2.267016 9 O 3.387446 3.447617 2.436430 1.187740 2.266776 10 C 4.324357 3.065494 2.604577 3.805719 4.540731 11 C 4.056670 2.840448 3.087624 4.372601 4.693169 12 H 3.730354 2.432053 1.716067 2.991073 3.865409 13 H 5.361380 4.069365 3.473327 4.623055 5.499859 14 H 4.958569 3.859841 4.132544 5.348559 5.604432 15 H 4.242108 2.893820 3.305904 4.722092 5.051186 16 H 3.089073 2.561041 3.585049 4.511506 4.142654 17 H 3.011247 3.252821 3.789475 3.996657 3.382803 18 H 3.776273 3.780940 3.395414 3.194315 3.271455 19 H 4.490820 3.781080 2.734335 3.003091 3.982542 20 C 2.953639 2.200000 2.873211 3.839044 3.720533 21 C 2.980690 2.733894 3.086606 3.578089 3.334969 22 C 3.382968 3.041150 2.758356 3.027692 3.212528 23 C 3.737660 2.940055 2.200000 2.808066 3.529226 6 7 8 9 10 6 H 0.000000 7 H 2.591659 0.000000 8 O 2.795609 4.401317 0.000000 9 O 4.369534 2.762142 4.448119 0.000000 10 C 3.355220 2.492602 5.301257 4.504029 0.000000 11 C 2.816823 3.269228 4.768122 5.326051 1.524463 12 H 2.810989 1.472749 4.796989 3.685440 1.019872 13 H 4.280811 3.113103 6.357804 5.152156 1.067196 14 H 3.798900 4.307829 5.561134 6.273295 2.193266 15 H 2.484256 3.318324 4.875295 5.705322 2.146750 16 H 2.453463 4.241246 3.269740 5.664277 3.477771 17 H 3.875309 4.707929 3.276612 4.948330 4.040919 18 H 4.719787 4.112063 4.583814 3.657409 3.578842 19 H 4.570795 2.791277 5.610209 3.166402 2.333449 20 C 2.418406 3.509425 3.494217 4.926236 2.527668 21 C 3.359318 3.890971 3.557487 4.541158 2.975304 22 C 3.876980 3.438800 4.249472 3.732261 2.610610 23 C 3.688335 2.503860 4.794910 3.381474 1.636623 11 12 13 14 15 11 C 0.000000 12 H 2.060826 0.000000 13 H 2.281584 1.772175 0.000000 14 H 1.087546 2.989387 2.614548 0.000000 15 H 1.084986 2.395502 2.738590 1.743952 0.000000 16 H 2.214971 3.605483 4.421497 2.599080 2.445032 17 H 3.487149 4.145772 4.997259 3.794853 4.253608 18 H 3.994503 3.598652 4.299702 4.423534 4.931925 19 H 3.594962 2.210229 2.646273 4.189416 4.347320 20 C 1.529283 2.702723 3.513842 2.109551 2.146469 21 C 2.531372 3.146842 3.928746 2.927112 3.389550 22 C 2.919899 2.709133 3.431694 3.403804 3.860079 23 C 2.596576 1.622000 2.344315 3.247733 3.415995 16 17 18 19 20 16 H 0.000000 17 H 2.414208 0.000000 18 H 4.185467 2.431905 0.000000 19 H 4.874773 4.234304 2.430931 0.000000 20 C 1.077656 2.112162 3.311879 3.813373 0.000000 21 C 2.107754 1.069369 2.119563 3.383162 1.369032 22 C 3.310276 2.116221 1.076129 2.142756 2.342356 23 C 3.753051 3.303270 2.085925 1.126067 2.688246 21 22 23 21 C 0.000000 22 C 1.372622 0.000000 23 C 2.360430 1.343970 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490203 1.147924 -0.211732 2 6 0 0.318061 0.649761 -0.999070 3 6 0 0.302360 -0.704093 -0.925358 4 6 0 1.503125 -1.131897 -0.181816 5 8 0 2.049652 0.034374 0.371064 6 1 0 -0.023737 1.240952 -1.812047 7 1 0 -0.049112 -1.346640 -1.669139 8 8 0 1.921806 2.252765 -0.078112 9 8 0 2.015579 -2.194217 -0.041841 10 6 0 -2.272863 -0.943632 -0.617673 11 6 0 -2.499856 0.563432 -0.652609 12 1 0 -1.361042 -1.109079 -1.043525 13 1 0 -3.041002 -1.643171 -0.861630 14 1 0 -3.459989 0.860963 -0.237429 15 1 0 -2.482296 0.909631 -1.680730 16 1 0 -1.346022 2.364555 -0.077527 17 1 0 -0.488937 1.540413 2.023567 18 1 0 -0.354480 -0.858045 2.402358 19 1 0 -1.054255 -2.439881 0.694279 20 6 0 -1.436512 1.314956 0.149401 21 6 0 -1.017595 0.873722 1.375806 22 6 0 -0.893648 -0.482111 1.550286 23 6 0 -1.199179 -1.331908 0.554922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2495684 0.8535629 0.6539715 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.1168868696 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.14D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 -0.014702 0.009959 0.000386 Ang= -2.04 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.505791226 A.U. after 16 cycles NFock= 16 Conv=0.93D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005347766 0.007600300 0.007309618 2 6 0.023506962 0.006007307 0.004635373 3 6 -0.010691610 -0.045401311 -0.031824950 4 6 0.004680803 -0.001723564 -0.002476881 5 8 -0.002573924 -0.007519975 -0.001382065 6 1 0.001211046 0.005288159 0.001087012 7 1 -0.012314647 0.008755611 -0.010112909 8 8 -0.004257143 0.000496265 0.002293780 9 8 -0.005666755 -0.002579796 0.003177479 10 6 0.007694354 -0.062428057 0.003895313 11 6 0.003269854 0.003939511 0.005395989 12 1 -0.011413235 0.089050632 -0.038691415 13 1 -0.000384873 -0.002552056 0.010852887 14 1 -0.002892071 -0.000579744 0.000389250 15 1 0.000289257 0.000984369 0.001532206 16 1 -0.001423453 0.000376082 0.003695319 17 1 0.002574541 -0.000806695 0.006049467 18 1 0.001966468 0.000207224 -0.000060657 19 1 0.033463255 0.006577436 -0.005820478 20 6 0.014853047 0.006683856 -0.007795458 21 6 0.007677156 0.000884555 -0.014743094 22 6 -0.006278616 -0.034075677 0.015848968 23 6 -0.048638183 0.020815569 0.046745245 ------------------------------------------------------------------- Cartesian Forces: Max 0.089050632 RMS 0.019593196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033910364 RMS 0.008624113 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.35D-02 DEPred=-3.09D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.09D+00 DXNew= 4.0363D+00 3.2673D+00 Trust test= 1.08D+00 RLast= 1.09D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00772 0.00993 0.01041 0.01127 Eigenvalues --- 0.01175 0.01455 0.01598 0.01729 0.02096 Eigenvalues --- 0.02179 0.02221 0.02479 0.02668 0.02967 Eigenvalues --- 0.03094 0.04429 0.05436 0.06446 0.08940 Eigenvalues --- 0.09367 0.09855 0.10149 0.12552 0.13880 Eigenvalues --- 0.14151 0.14350 0.14942 0.15036 0.15306 Eigenvalues --- 0.15869 0.18290 0.20199 0.20321 0.23061 Eigenvalues --- 0.24467 0.24983 0.25034 0.25799 0.28007 Eigenvalues --- 0.28881 0.31387 0.32307 0.32953 0.33291 Eigenvalues --- 0.33805 0.34056 0.34107 0.34952 0.34996 Eigenvalues --- 0.35069 0.35104 0.41204 0.43338 0.45283 Eigenvalues --- 0.50734 0.51118 0.54791 0.57917 1.05632 Eigenvalues --- 1.059841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.00740627D-02 EMin= 2.64744761D-03 Quartic linear search produced a step of 0.25363. Iteration 1 RMS(Cart)= 0.00539273 RMS(Int)= 0.47157087 Iteration 2 RMS(Cart)= 0.08559489 RMS(Int)= 0.45829896 Iteration 3 RMS(Cart)= 0.00588574 RMS(Int)= 0.43040426 Iteration 4 RMS(Cart)= 0.00546440 RMS(Int)= 0.40173011 Iteration 5 RMS(Cart)= 0.00355898 RMS(Int)= 0.37149534 Iteration 6 RMS(Cart)= 0.00475565 RMS(Int)= 0.34178347 Iteration 7 RMS(Cart)= 0.00630008 RMS(Int)= 0.31309430 Iteration 8 RMS(Cart)= 0.00678731 RMS(Int)= 0.28656447 Iteration 9 RMS(Cart)= 0.00579448 RMS(Int)= 0.26560236 Iteration 10 RMS(Cart)= 0.00342298 RMS(Int)= 0.25349898 Iteration 11 RMS(Cart)= 0.00155795 RMS(Int)= 0.24816408 Iteration 12 RMS(Cart)= 0.00096044 RMS(Int)= 0.24486860 Iteration 13 RMS(Cart)= 0.00078333 RMS(Int)= 0.24212195 Iteration 14 RMS(Cart)= 0.00070245 RMS(Int)= 0.23959716 Iteration 15 RMS(Cart)= 0.00065516 RMS(Int)= 0.23717937 Iteration 16 RMS(Cart)= 0.00062391 RMS(Int)= 0.23481406 Iteration 17 RMS(Cart)= 0.00060098 RMS(Int)= 0.23246727 Iteration 18 RMS(Cart)= 0.00058349 RMS(Int)= 0.23011172 Iteration 19 RMS(Cart)= 0.00057000 RMS(Int)= 0.22771808 Iteration 20 RMS(Cart)= 0.00055982 RMS(Int)= 0.22524437 Iteration 21 RMS(Cart)= 0.00055281 RMS(Int)= 0.22261189 Iteration 22 RMS(Cart)= 0.00054960 RMS(Int)= 0.21961578 Iteration 23 RMS(Cart)= 0.00055377 RMS(Int)= 0.21523872 Iteration 24 RMS(Cart)= 0.00058104 RMS(Int)= 0.26147792 New curvilinear step failed, DQL= 5.41D+00 SP=-9.03D-01. ITry= 1 IFail=1 DXMaxC= 3.31D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00505105 RMS(Int)= 0.47187016 Iteration 2 RMS(Cart)= 0.08392212 RMS(Int)= 0.45892732 Iteration 3 RMS(Cart)= 0.00436440 RMS(Int)= 0.42830273 Iteration 4 RMS(Cart)= 0.00363876 RMS(Int)= 0.39885456 Iteration 5 RMS(Cart)= 0.00283046 RMS(Int)= 0.36858969 Iteration 6 RMS(Cart)= 0.00415364 RMS(Int)= 0.33894305 Iteration 7 RMS(Cart)= 0.00515255 RMS(Int)= 0.31037283 Iteration 8 RMS(Cart)= 0.00522098 RMS(Int)= 0.28373007 Iteration 9 RMS(Cart)= 0.00442735 RMS(Int)= 0.26244666 Iteration 10 RMS(Cart)= 0.00240121 RMS(Int)= 0.25212699 Iteration 11 RMS(Cart)= 0.00100292 RMS(Int)= 0.24816453 Iteration 12 RMS(Cart)= 0.00073323 RMS(Int)= 0.24524742 Iteration 13 RMS(Cart)= 0.00064026 RMS(Int)= 0.24265584 Iteration 14 RMS(Cart)= 0.00059235 RMS(Int)= 0.24020529 Iteration 15 RMS(Cart)= 0.00056242 RMS(Int)= 0.23782200 Iteration 16 RMS(Cart)= 0.00054213 RMS(Int)= 0.23546549 Iteration 17 RMS(Cart)= 0.00052690 RMS(Int)= 0.23310575 Iteration 18 RMS(Cart)= 0.00051535 RMS(Int)= 0.23071289 Iteration 19 RMS(Cart)= 0.00050678 RMS(Int)= 0.22824638 Iteration 20 RMS(Cart)= 0.00050103 RMS(Int)= 0.22563304 Iteration 21 RMS(Cart)= 0.00049857 RMS(Int)= 0.22269060 Iteration 22 RMS(Cart)= 0.00050046 RMS(Int)= 0.21860602 Iteration 23 RMS(Cart)= 0.00052346 RMS(Int)= 0.25297573 New curvilinear step failed, DQL= 5.41D+00 SP=-9.10D-01. ITry= 2 IFail=1 DXMaxC= 3.02D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00478684 RMS(Int)= 0.47216873 Iteration 2 RMS(Cart)= 0.07501142 RMS(Int)= 0.46045991 Iteration 3 RMS(Cart)= 0.00371876 RMS(Int)= 0.42986271 Iteration 4 RMS(Cart)= 0.00325839 RMS(Int)= 0.40040995 Iteration 5 RMS(Cart)= 0.00260273 RMS(Int)= 0.37014162 Iteration 6 RMS(Cart)= 0.00361070 RMS(Int)= 0.34036650 Iteration 7 RMS(Cart)= 0.00453036 RMS(Int)= 0.31152600 Iteration 8 RMS(Cart)= 0.00478764 RMS(Int)= 0.28479259 Iteration 9 RMS(Cart)= 0.00404304 RMS(Int)= 0.26364222 Iteration 10 RMS(Cart)= 0.00214453 RMS(Int)= 0.25365258 Iteration 11 RMS(Cart)= 0.00090720 RMS(Int)= 0.24975392 Iteration 12 RMS(Cart)= 0.00067084 RMS(Int)= 0.24684834 Iteration 13 RMS(Cart)= 0.00058800 RMS(Int)= 0.24425823 Iteration 14 RMS(Cart)= 0.00054460 RMS(Int)= 0.24180523 Iteration 15 RMS(Cart)= 0.00051735 RMS(Int)= 0.23941766 Iteration 16 RMS(Cart)= 0.00049877 RMS(Int)= 0.23705557 Iteration 17 RMS(Cart)= 0.00048480 RMS(Int)= 0.23468896 Iteration 18 RMS(Cart)= 0.00047416 RMS(Int)= 0.23228740 Iteration 19 RMS(Cart)= 0.00046624 RMS(Int)= 0.22980896 Iteration 20 RMS(Cart)= 0.00046089 RMS(Int)= 0.22717656 Iteration 21 RMS(Cart)= 0.00045858 RMS(Int)= 0.22419328 Iteration 22 RMS(Cart)= 0.00046201 RMS(Int)= 0.21992062 Iteration 23 RMS(Cart)= 0.00048279 RMS(Int)= 0.25477973 New curvilinear step failed, DQL= 5.42D+00 SP=-9.27D-01. ITry= 3 IFail=1 DXMaxC= 2.74D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00430101 RMS(Int)= 0.47261959 Iteration 2 RMS(Cart)= 0.06683059 RMS(Int)= 0.46209618 Iteration 3 RMS(Cart)= 0.00322477 RMS(Int)= 0.43151851 Iteration 4 RMS(Cart)= 0.00293418 RMS(Int)= 0.40202676 Iteration 5 RMS(Cart)= 0.00235554 RMS(Int)= 0.37172864 Iteration 6 RMS(Cart)= 0.00328640 RMS(Int)= 0.34189920 Iteration 7 RMS(Cart)= 0.00413572 RMS(Int)= 0.31298891 Iteration 8 RMS(Cart)= 0.00437122 RMS(Int)= 0.28619465 Iteration 9 RMS(Cart)= 0.00368479 RMS(Int)= 0.26505402 Iteration 10 RMS(Cart)= 0.00193754 RMS(Int)= 0.25516266 Iteration 11 RMS(Cart)= 0.00082297 RMS(Int)= 0.25128126 Iteration 12 RMS(Cart)= 0.00061106 RMS(Int)= 0.24837637 Iteration 13 RMS(Cart)= 0.00053600 RMS(Int)= 0.24578274 Iteration 14 RMS(Cart)= 0.00049674 RMS(Int)= 0.24332536 Iteration 15 RMS(Cart)= 0.00047201 RMS(Int)= 0.24093289 Iteration 16 RMS(Cart)= 0.00045513 RMS(Int)= 0.23856544 Iteration 17 RMS(Cart)= 0.00044231 RMS(Int)= 0.23619284 Iteration 18 RMS(Cart)= 0.00043251 RMS(Int)= 0.23378429 Iteration 19 RMS(Cart)= 0.00042517 RMS(Int)= 0.23129691 Iteration 20 RMS(Cart)= 0.00042016 RMS(Int)= 0.22865107 Iteration 21 RMS(Cart)= 0.00041787 RMS(Int)= 0.22564007 Iteration 22 RMS(Cart)= 0.00042106 RMS(Int)= 0.22123712 Iteration 23 RMS(Cart)= 0.00044165 RMS(Int)= 0.25435181 New curvilinear step failed, DQL= 5.42D+00 SP=-9.40D-01. ITry= 4 IFail=1 DXMaxC= 2.56D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00380925 RMS(Int)= 0.47307949 Iteration 2 RMS(Cart)= 0.05888607 RMS(Int)= 0.46379932 Iteration 3 RMS(Cart)= 0.00280778 RMS(Int)= 0.43323786 Iteration 4 RMS(Cart)= 0.00262557 RMS(Int)= 0.40373177 Iteration 5 RMS(Cart)= 0.00210495 RMS(Int)= 0.37340386 Iteration 6 RMS(Cart)= 0.00295420 RMS(Int)= 0.34351816 Iteration 7 RMS(Cart)= 0.00373105 RMS(Int)= 0.31452992 Iteration 8 RMS(Cart)= 0.00395330 RMS(Int)= 0.28764472 Iteration 9 RMS(Cart)= 0.00333208 RMS(Int)= 0.26642976 Iteration 10 RMS(Cart)= 0.00174651 RMS(Int)= 0.25653125 Iteration 11 RMS(Cart)= 0.00074112 RMS(Int)= 0.25265124 Iteration 12 RMS(Cart)= 0.00055100 RMS(Int)= 0.24974232 Iteration 13 RMS(Cart)= 0.00048376 RMS(Int)= 0.24714496 Iteration 14 RMS(Cart)= 0.00044827 RMS(Int)= 0.24468314 Iteration 15 RMS(Cart)= 0.00042589 RMS(Int)= 0.24228595 Iteration 16 RMS(Cart)= 0.00041020 RMS(Int)= 0.23991347 Iteration 17 RMS(Cart)= 0.00039894 RMS(Int)= 0.23753546 Iteration 18 RMS(Cart)= 0.00039004 RMS(Int)= 0.23512073 Iteration 19 RMS(Cart)= 0.00038330 RMS(Int)= 0.23262556 Iteration 20 RMS(Cart)= 0.00037868 RMS(Int)= 0.22996814 Iteration 21 RMS(Cart)= 0.00037654 RMS(Int)= 0.22693337 Iteration 22 RMS(Cart)= 0.00037959 RMS(Int)= 0.22241293 Iteration 23 RMS(Cart)= 0.00039859 RMS(Int)= 0.25361463 New curvilinear step failed, DQL= 5.42D+00 SP=-9.52D-01. ITry= 5 IFail=1 DXMaxC= 2.37D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00335875 RMS(Int)= 0.47344358 Iteration 2 RMS(Cart)= 0.05115025 RMS(Int)= 0.46552873 Iteration 3 RMS(Cart)= 0.00245976 RMS(Int)= 0.43498076 Iteration 4 RMS(Cart)= 0.00232314 RMS(Int)= 0.40548202 Iteration 5 RMS(Cart)= 0.00185251 RMS(Int)= 0.37512476 Iteration 6 RMS(Cart)= 0.00261363 RMS(Int)= 0.34518108 Iteration 7 RMS(Cart)= 0.00331821 RMS(Int)= 0.31610464 Iteration 8 RMS(Cart)= 0.00352936 RMS(Int)= 0.28909538 Iteration 9 RMS(Cart)= 0.00298347 RMS(Int)= 0.26770963 Iteration 10 RMS(Cart)= 0.00156916 RMS(Int)= 0.25768646 Iteration 11 RMS(Cart)= 0.00066223 RMS(Int)= 0.25378667 Iteration 12 RMS(Cart)= 0.00049063 RMS(Int)= 0.25087210 Iteration 13 RMS(Cart)= 0.00043051 RMS(Int)= 0.24826936 Iteration 14 RMS(Cart)= 0.00039897 RMS(Int)= 0.24580282 Iteration 15 RMS(Cart)= 0.00037902 RMS(Int)= 0.24340108 Iteration 16 RMS(Cart)= 0.00036495 RMS(Int)= 0.24102400 Iteration 17 RMS(Cart)= 0.00035488 RMS(Int)= 0.23864114 Iteration 18 RMS(Cart)= 0.00034684 RMS(Int)= 0.23622099 Iteration 19 RMS(Cart)= 0.00034074 RMS(Int)= 0.23371915 Iteration 20 RMS(Cart)= 0.00033650 RMS(Int)= 0.23105202 Iteration 21 RMS(Cart)= 0.00033454 RMS(Int)= 0.22799759 Iteration 22 RMS(Cart)= 0.00033661 RMS(Int)= 0.22337729 Iteration 23 RMS(Cart)= 0.00035393 RMS(Int)= 0.25284982 New curvilinear step failed, DQL= 5.43D+00 SP=-9.62D-01. ITry= 6 IFail=1 DXMaxC= 2.17D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00296833 RMS(Int)= 0.47337028 Iteration 2 RMS(Cart)= 0.04370967 RMS(Int)= 0.46702494 Iteration 3 RMS(Cart)= 0.00217030 RMS(Int)= 0.43648845 Iteration 4 RMS(Cart)= 0.00202926 RMS(Int)= 0.40700232 Iteration 5 RMS(Cart)= 0.00160204 RMS(Int)= 0.37661797 Iteration 6 RMS(Cart)= 0.00227443 RMS(Int)= 0.34661727 Iteration 7 RMS(Cart)= 0.00290015 RMS(Int)= 0.31744990 Iteration 8 RMS(Cart)= 0.00309894 RMS(Int)= 0.29029976 Iteration 9 RMS(Cart)= 0.00263099 RMS(Int)= 0.26869202 Iteration 10 RMS(Cart)= 0.00139251 RMS(Int)= 0.25848339 Iteration 11 RMS(Cart)= 0.00058087 RMS(Int)= 0.25456425 Iteration 12 RMS(Cart)= 0.00042979 RMS(Int)= 0.25164200 Iteration 13 RMS(Cart)= 0.00037679 RMS(Int)= 0.24903373 Iteration 14 RMS(Cart)= 0.00034896 RMS(Int)= 0.24656254 Iteration 15 RMS(Cart)= 0.00033138 RMS(Int)= 0.24415650 Iteration 16 RMS(Cart)= 0.00031897 RMS(Int)= 0.24177521 Iteration 17 RMS(Cart)= 0.00031006 RMS(Int)= 0.23938802 Iteration 18 RMS(Cart)= 0.00030293 RMS(Int)= 0.23696308 Iteration 19 RMS(Cart)= 0.00029747 RMS(Int)= 0.23445543 Iteration 20 RMS(Cart)= 0.00029363 RMS(Int)= 0.23177991 Iteration 21 RMS(Cart)= 0.00029168 RMS(Int)= 0.22870858 Iteration 22 RMS(Cart)= 0.00029358 RMS(Int)= 0.22400378 Iteration 23 RMS(Cart)= 0.00030890 RMS(Int)= 0.25230997 New curvilinear step failed, DQL= 5.43D+00 SP=-9.71D-01. ITry= 7 IFail=1 DXMaxC= 1.98D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00266455 RMS(Int)= 0.46663898 Iteration 2 RMS(Cart)= 0.03650881 RMS(Int)= 0.46236295 Iteration 3 RMS(Cart)= 0.00192564 RMS(Int)= 0.43184132 Iteration 4 RMS(Cart)= 0.00157250 RMS(Int)= 0.40187833 Iteration 5 RMS(Cart)= 0.00143323 RMS(Int)= 0.37151791 Iteration 6 RMS(Cart)= 0.00206217 RMS(Int)= 0.34157674 Iteration 7 RMS(Cart)= 0.00255478 RMS(Int)= 0.31257606 Iteration 8 RMS(Cart)= 0.00263858 RMS(Int)= 0.28596837 Iteration 9 RMS(Cart)= 0.00210515 RMS(Int)= 0.26599016 Iteration 10 RMS(Cart)= 0.00098265 RMS(Int)= 0.25777945 Iteration 11 RMS(Cart)= 0.00045777 RMS(Int)= 0.25416214 Iteration 12 RMS(Cart)= 0.00035563 RMS(Int)= 0.25131794 Iteration 13 RMS(Cart)= 0.00031612 RMS(Int)= 0.24873968 Iteration 14 RMS(Cart)= 0.00029453 RMS(Int)= 0.24628111 Iteration 15 RMS(Cart)= 0.00028049 RMS(Int)= 0.24387871 Iteration 16 RMS(Cart)= 0.00027039 RMS(Int)= 0.24149481 Iteration 17 RMS(Cart)= 0.00026314 RMS(Int)= 0.23909900 Iteration 18 RMS(Cart)= 0.00025724 RMS(Int)= 0.23665771 Iteration 19 RMS(Cart)= 0.00025273 RMS(Int)= 0.23412047 Iteration 20 RMS(Cart)= 0.00024964 RMS(Int)= 0.23138542 Iteration 21 RMS(Cart)= 0.00024837 RMS(Int)= 0.22815132 Iteration 22 RMS(Cart)= 0.00024977 RMS(Int)= 0.22217490 Iteration 23 RMS(Cart)= 0.00027193 RMS(Int)= 0.25604230 New curvilinear step failed, DQL= 5.43D+00 SP=-9.80D-01. ITry= 8 IFail=1 DXMaxC= 1.78D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.44D+00 SP=-1.50D-02. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.43D+00 SP=-1.96D-02. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.01183515 RMS(Int)= 0.47070562 XScale= 0.13596280 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00236703 RMS(Int)= 0.06195960 XScale= 13.94196431 RedQX1 iteration 2 Try 2 RMS(Cart)= 0.00236855 RMS(Int)= 0.47134647 XScale= 0.13603702 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00227381 RMS(Int)= 0.47132607 XScale= 0.13604637 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00045476 RMS(Int)= 0.46021123 XScale= 0.13938607 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00009095 RMS(Int)= 0.06171768 XScale= 10.60322891 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00009097 RMS(Int)= 0.06145349 XScale= 6.88010989 RedQX1 iteration 5 Try 3 RMS(Cart)= 0.00009102 RMS(Int)= 0.06255614 XScale= 2.87200239 RedQX1 iteration 5 Try 4 RMS(Cart)= 0.00009118 RMS(Int)= 0.42693657 XScale= 0.15021160 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00009074 RMS(Int)= 0.42626609 XScale= 0.15044716 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00001815 RMS(Int)= 0.06484731 XScale= 2.06925512 RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00001817 RMS(Int)= 0.07375555 XScale= 1.26737164 RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00001822 RMS(Int)= 0.13318671 XScale= 0.50591637 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00001821 RMS(Int)= 0.13308935 XScale= 0.50634847 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000364 RMS(Int)= 0.07803569 XScale= 1.11000293 RedQX1 iteration 9 Try 2 RMS(Cart)= 0.00000365 RMS(Int)= 0.08430194 XScale= 0.95398926 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000364 RMS(Int)= 0.08430145 XScale= 0.95399921 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.07909760 XScale= 1.07874342 RedQX1 iteration 11 Try 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.08024456 XScale= 1.04754148 RedQX1 iteration 11 Try 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.08148492 XScale= 1.01640382 RedQX1 iteration 11 Try 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.08282798 XScale= 0.98533801 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.08282793 XScale= 0.98533920 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.08174486 XScale= 1.01018818 RedQX1 iteration 13 Try 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.08200897 XScale= 1.00397547 RedQX1 iteration 13 Try 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.08227734 XScale= 0.99776574 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.08227734 XScale= 0.99776577 RedQX1 iteration 15 Try 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.08206229 XScale= 1.00273342 RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00000292 RMS(Int)= 0.00071452 XScale= 0.00984140 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00014425 XScale= 0.04880154 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002970 XScale= 0.24360253 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000909 XScale= 1.21760755 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82953 -0.00438 0.00361 -0.00804 -0.00020 2.82934 R2 2.59975 0.01012 -0.00247 0.01857 0.00071 2.60046 R3 2.25568 -0.00458 0.00104 -0.00297 -0.00008 2.25559 R4 2.56237 0.01762 0.00297 0.02694 0.00138 2.56375 R5 2.00637 0.00467 0.00042 0.00163 0.00010 2.00647 R6 4.15740 -0.00612 0.00000 0.00000 -0.00002 4.15738 R7 2.78868 0.00230 -0.00930 0.00109 -0.00035 2.78833 R8 1.97258 0.03013 -0.01002 0.06716 0.00243 1.97501 R9 3.24290 0.00543 0.08401 0.02110 0.00488 3.24778 R10 4.15740 0.02596 0.00000 0.00000 -0.00008 4.15732 R11 2.64869 0.00420 0.00243 0.00771 0.00044 2.64913 R12 2.24450 0.00519 -0.00027 0.00342 0.00014 2.24465 R13 2.78309 0.01255 0.06294 0.03860 0.00471 2.78780 R14 2.88082 0.01022 -0.00211 0.00934 0.00034 2.88116 R15 1.92728 0.03174 -0.02226 0.04418 0.00111 1.92839 R16 2.01671 0.00288 -0.00126 0.00649 0.00025 2.01696 R17 3.09277 -0.00503 0.02639 -0.00804 0.00087 3.09363 R18 2.05516 -0.00054 0.00079 -0.00091 0.00001 2.05517 R19 2.05033 -0.00017 -0.00080 0.00006 -0.00002 2.05030 R20 2.88993 0.00367 -0.00083 0.01109 0.00044 2.89036 R21 2.03647 -0.00203 0.00147 -0.00338 -0.00008 2.03639 R22 2.02081 0.00250 0.00082 0.00539 0.00029 2.02110 R23 2.03359 -0.00080 0.00207 -0.00144 0.00003 2.03362 R24 2.12796 -0.03391 0.02266 -0.10438 -0.00369 2.12427 R25 2.58710 0.00951 0.00625 0.01398 0.00091 2.58800 R26 2.59388 0.01881 -0.01597 0.03256 0.00075 2.59463 R27 2.53973 0.02818 -0.00403 0.05675 0.00240 2.54214 A1 1.84606 0.00326 -0.00356 0.00943 0.00026 1.84632 A2 2.27820 -0.00110 0.00101 -0.00328 -0.00010 2.27810 A3 2.15885 -0.00216 0.00276 -0.00628 -0.00016 2.15869 A4 1.88880 -0.00552 0.00048 -0.01794 -0.00078 1.88802 A5 2.05940 0.00476 -0.00853 0.01299 0.00016 2.05956 A6 2.20664 0.00139 -0.00843 0.00471 -0.00026 2.20638 A7 1.88328 0.00483 -0.00175 0.01969 0.00075 1.88403 A8 2.18924 0.00362 -0.01994 -0.01953 -0.00193 2.18731 A9 1.81637 -0.01440 -0.02856 -0.05102 -0.00364 1.81273 A10 2.04266 -0.00459 0.00388 0.00837 0.00064 2.04330 A11 2.42645 0.00879 0.05569 0.02664 0.00369 2.43014 A12 1.84918 -0.00424 0.00160 -0.01449 -0.00055 1.84863 A13 2.30465 0.00109 0.00287 0.00513 0.00035 2.30499 A14 2.12881 0.00329 -0.00430 0.01040 0.00026 2.12906 A15 1.92607 0.00218 -0.00139 0.00583 0.00016 1.92623 A16 1.85868 0.00730 -0.00368 0.03751 0.00155 1.86023 A17 2.13601 -0.00398 0.01778 -0.02536 -0.00039 2.13562 A18 1.92691 -0.00055 -0.00680 -0.00430 -0.00049 1.92643 A19 2.02832 -0.00621 0.00319 -0.01898 -0.00075 2.02757 A20 1.23888 0.01455 0.00389 0.10964 0.00521 1.24409 A21 2.07199 -0.00235 -0.01866 -0.03261 -0.00235 2.06964 A22 1.97487 -0.00388 0.00799 -0.01587 -0.00036 1.97451 A23 1.91213 -0.00189 -0.00385 0.00044 -0.00016 1.91198 A24 1.95009 0.00775 -0.00108 0.00474 0.00017 1.95025 A25 1.86371 0.00120 0.00228 0.00051 0.00013 1.86384 A26 1.85377 -0.00238 -0.00585 -0.00015 -0.00029 1.85347 A27 1.90593 -0.00103 0.00056 0.01097 0.00054 1.90647 A28 2.49739 -0.02268 -0.00280 -0.11161 -0.00542 2.49197 A29 3.13360 0.01863 0.04422 0.13153 0.00792 3.14153 A30 2.01151 0.00344 -0.00456 -0.00153 -0.00029 2.01122 A31 2.12255 -0.00565 -0.00679 -0.01529 -0.00109 2.12146 A32 2.06786 0.00150 0.00012 -0.00167 -0.00009 2.06777 A33 2.08630 -0.00287 -0.00219 0.00178 -0.00003 2.08627 A34 2.08769 -0.00042 -0.00390 0.00184 -0.00009 2.08759 A35 2.04863 0.00624 -0.00063 0.02336 0.00099 2.04962 A36 2.08398 0.00269 0.00529 0.00877 0.00063 2.08461 A37 2.07080 0.00635 -0.00724 0.02350 0.00074 2.07154 A38 2.10586 -0.00880 0.00442 -0.03754 -0.00151 2.10435 A39 1.98945 -0.00009 0.00111 0.00351 0.00001 1.98945 A40 2.12912 0.00363 0.00311 0.01857 0.00088 2.12999 A41 2.09582 -0.00212 0.03078 -0.00649 0.00097 2.09679 D1 -0.07583 0.00172 -0.01301 0.01651 0.00014 -0.07569 D2 -2.72892 0.00046 0.02349 0.01621 0.00175 -2.72717 D3 3.05243 0.00136 -0.00475 0.00513 0.00003 3.05245 D4 0.39934 0.00009 0.03175 0.00483 0.00163 0.40097 D5 0.20131 -0.00169 0.02163 -0.01442 0.00034 0.20165 D6 -2.92810 -0.00136 0.01413 -0.00404 0.00044 -2.92766 D7 -0.07102 -0.00068 -0.00048 -0.01134 -0.00052 -0.07155 D8 -2.59653 -0.00535 0.03159 -0.03066 -0.00006 -2.59658 D9 2.61709 0.00150 0.05112 -0.00768 0.00183 2.61893 D10 2.52951 0.00165 -0.04069 -0.00894 -0.00218 2.52733 D11 0.00400 -0.00302 -0.00861 -0.02826 -0.00171 0.00229 D12 -1.06556 0.00384 0.01091 -0.00528 0.00018 -1.06538 D13 0.19072 -0.00086 0.01348 0.00125 0.00067 0.19139 D14 -2.91479 -0.00565 0.00928 -0.03310 -0.00103 -2.91583 D15 2.77538 0.00631 -0.02292 0.00693 -0.00080 2.77458 D16 -0.33013 0.00152 -0.02712 -0.02743 -0.00250 -0.33263 D17 -2.24585 0.00701 -0.00830 0.03185 0.00095 -2.24490 D18 0.93183 0.00222 -0.01250 -0.00251 -0.00076 0.93107 D19 -0.98244 -0.00974 -0.06385 -0.15046 -0.00950 -0.99194 D20 1.47018 -0.01309 -0.03445 -0.16430 -0.00882 1.46136 D21 -0.24481 0.00233 -0.02267 0.01127 -0.00055 -0.24535 D22 2.86520 0.00649 -0.01875 0.04128 0.00095 2.86615 D23 3.12242 -0.00909 0.01102 -0.05271 -0.00193 3.12049 D24 1.04508 -0.00681 0.00565 -0.04344 -0.00175 1.04333 D25 -1.06944 -0.00931 0.00832 -0.06068 -0.00244 -1.07188 D26 0.72840 -0.00366 -0.00781 -0.04035 -0.00221 0.72620 D27 -1.34894 -0.00138 -0.01319 -0.03108 -0.00203 -1.35097 D28 2.81972 -0.00388 -0.01051 -0.04832 -0.00272 2.81701 D29 -1.84517 0.00886 0.01265 0.07712 0.00411 -1.84106 D30 2.36067 0.01114 0.00728 0.08639 0.00429 2.36496 D31 0.24615 0.00864 0.00996 0.06916 0.00360 0.24975 D32 0.99320 0.00929 0.04304 0.18609 0.01030 1.00350 D33 -1.36719 0.00173 -0.01397 -0.05508 -0.42468 -1.79188 D34 -2.84282 0.00485 0.06858 0.16938 0.01065 -2.83217 D35 1.07998 -0.00271 0.01157 -0.07179 -0.42433 0.65564 D36 -0.86403 0.00886 0.04855 0.17821 0.01015 -0.85388 D37 3.05876 0.00130 -0.00846 -0.06295 -0.42483 2.63393 D38 3.05318 -0.00444 0.06247 -0.00321 0.00263 3.05582 D39 0.30199 -0.00774 -0.01428 -0.04362 -0.00263 0.29936 D40 -1.46579 0.00830 0.06157 0.07350 0.00610 -1.45969 D41 2.06621 0.00500 -0.01518 0.03310 0.00083 2.06704 D42 0.45611 0.00819 0.07042 0.10718 0.00799 0.46410 D43 -2.29509 0.00489 -0.00633 0.06678 0.00273 -2.29236 D44 2.82049 0.00067 0.00654 0.00612 0.00058 2.82106 D45 -0.75006 -0.00060 -0.02773 -0.04024 -0.00307 -0.75313 D46 -1.30152 -0.00096 0.01185 -0.01076 0.00004 -1.30149 D47 1.41112 -0.00223 -0.02242 -0.05712 -0.00361 1.40751 D48 0.70237 -0.00130 0.01173 -0.00497 0.00029 0.70266 D49 -2.86818 -0.00256 -0.02254 -0.05132 -0.00335 -2.87153 D50 -2.84870 0.00084 0.02517 0.05733 0.00373 -2.84496 D51 0.66086 -0.00770 0.04850 -0.02179 0.00121 0.66207 D52 -0.14935 -0.00009 -0.01095 0.00942 -0.00008 -0.14943 D53 -2.92297 -0.00862 0.01238 -0.06969 -0.00260 -2.92558 D54 0.11764 -0.00437 -0.01586 -0.06569 -0.00371 0.11393 D55 -2.79440 -0.00639 -0.02599 -0.04238 -0.00310 -2.79751 D56 2.89096 0.00364 -0.03893 0.01348 -0.00117 2.88979 D57 -0.02108 0.00162 -0.04906 0.03679 -0.00057 -0.02165 D58 2.91258 0.00235 0.02194 0.01580 0.00176 2.91434 D59 0.18448 -0.00168 -0.04799 -0.02962 -0.00361 0.18087 D60 -0.45686 0.00390 0.03394 -0.00916 0.00115 -0.45571 D61 3.09823 -0.00014 -0.03599 -0.05457 -0.00423 3.09400 Item Value Threshold Converged? Maximum Force 0.033910 0.000450 NO RMS Force 0.008279 0.000300 NO Maximum Displacement 0.010082 0.001800 NO RMS Displacement 0.002682 0.001200 NO Predicted change in Energy=-2.044038D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.164097 -0.423126 -0.272079 2 6 0 0.596013 0.914712 0.087280 3 6 0 -0.755408 0.803121 0.129505 4 6 0 -1.112080 -0.564868 -0.293043 5 8 0 0.091271 -1.283265 -0.325628 6 1 0 1.148900 1.779986 -0.182883 7 1 0 -1.432215 1.564630 -0.103597 8 8 0 2.289215 -0.753495 -0.494945 9 8 0 -2.147915 -1.058178 -0.600612 10 6 0 -1.087486 2.248436 2.271711 11 6 0 0.407418 2.495887 2.440741 12 1 0 -1.228427 1.968801 1.300487 13 1 0 -1.824779 2.899668 2.685816 14 1 0 0.675715 2.822997 3.442629 15 1 0 0.725086 3.278644 1.759898 16 1 0 2.270745 1.395075 1.969324 17 1 0 1.543408 -0.791286 2.691324 18 1 0 -0.836195 -1.283544 2.806942 19 1 0 -2.492495 0.388467 2.191706 20 6 0 1.224975 1.231558 2.171502 21 6 0 0.836541 0.010521 2.654981 22 6 0 -0.507643 -0.269350 2.660129 23 6 0 -1.397844 0.641655 2.227367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497220 0.000000 3 C 2.312888 1.356678 0.000000 4 C 2.280683 2.291590 1.475519 0.000000 5 O 1.376104 2.292676 2.297176 1.401859 0.000000 6 H 2.204969 1.061778 2.162925 3.259219 3.243835 7 H 3.274201 2.138348 1.045131 2.161745 3.237408 8 O 1.193609 2.447209 3.476021 3.412499 2.267219 9 O 3.388311 3.448860 2.436510 1.187816 2.267209 10 C 4.321774 3.063450 2.605428 3.807000 4.539664 11 C 4.056179 2.841559 3.091833 4.376148 4.694117 12 H 3.730744 2.431369 1.718649 2.995389 3.868047 13 H 5.359429 4.068498 3.474736 4.624344 5.498815 14 H 4.957306 3.860864 4.135795 5.350616 5.603813 15 H 4.245557 2.898703 3.313345 4.728883 5.055903 16 H 3.091021 2.564677 3.590675 4.516989 4.146133 17 H 3.010179 3.254079 3.793363 4.001166 3.384190 18 H 3.771188 3.778903 3.395491 3.194137 3.266984 19 H 4.483256 3.774178 2.728017 2.998061 3.975865 20 C 2.951740 2.199992 2.876669 3.842259 3.720924 21 C 2.977083 2.732857 3.088778 3.580369 3.333667 22 C 3.378788 3.039673 2.759645 3.028845 3.209590 23 C 3.734237 2.937686 2.199959 2.808883 3.527118 6 7 8 9 10 6 H 0.000000 7 H 2.591296 0.000000 8 O 2.795751 4.401805 0.000000 9 O 4.370202 2.763761 4.448833 0.000000 10 C 3.353491 2.495700 5.297931 4.506489 0.000000 11 C 2.818814 3.274927 4.766328 5.330191 1.524645 12 H 2.808509 1.475241 4.796694 3.690832 1.020459 13 H 4.280875 3.117252 6.355138 5.154568 1.067328 14 H 3.802120 4.313070 5.558701 6.275684 2.193182 15 H 2.489978 3.326320 4.877392 5.712632 2.146788 16 H 2.457375 4.247077 3.269452 5.669884 3.478128 17 H 3.876615 4.713412 3.272608 4.953175 4.041977 18 H 4.718567 4.115649 4.577291 3.658254 3.581131 19 H 4.564511 2.788543 5.602402 3.163630 2.332367 20 C 2.418614 3.513925 3.490412 4.929898 2.528153 21 C 3.358877 3.895159 3.551902 4.544005 2.976078 22 C 3.876421 3.443327 4.243972 3.734324 2.612725 23 C 3.686599 2.507281 4.790806 3.383712 1.637081 11 12 13 14 15 11 C 0.000000 12 H 2.062520 0.000000 13 H 2.281624 1.772367 0.000000 14 H 1.087549 2.990682 2.613640 0.000000 15 H 1.084974 2.396448 2.739117 1.744029 0.000000 16 H 2.214951 3.608423 4.421592 2.598790 2.445558 17 H 3.486942 4.151575 4.996784 3.792149 4.254590 18 H 3.995594 3.605690 4.300143 4.421951 4.934314 19 H 3.593429 2.211242 2.645018 4.186801 4.346540 20 C 1.529515 2.705804 3.513988 2.109533 2.147061 21 C 2.531223 3.151763 3.928199 2.925112 3.390314 22 C 2.920959 2.716151 3.431936 3.402243 3.862422 23 C 2.596666 1.627613 2.343304 3.245730 3.417466 16 17 18 19 20 16 H 0.000000 17 H 2.414638 0.000000 18 H 4.186846 2.432734 0.000000 19 H 4.873517 4.234376 2.432583 0.000000 20 C 1.077613 2.112702 3.313297 3.811927 0.000000 21 C 2.108093 1.069520 2.120317 3.382299 1.369512 22 C 3.311641 2.116648 1.076145 2.142844 2.343810 23 C 3.754034 3.304472 2.087521 1.124116 2.688919 21 22 23 21 C 0.000000 22 C 1.373021 0.000000 23 C 2.360860 1.345240 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484561 1.151489 -0.213107 2 6 0 0.314952 0.647836 -1.000519 3 6 0 0.305766 -0.706714 -0.925128 4 6 0 1.508210 -1.128851 -0.181432 5 8 0 2.048939 0.040630 0.370959 6 1 0 -0.028169 1.236141 -1.815096 7 1 0 -0.043229 -1.351064 -1.670323 8 8 0 1.911342 2.258240 -0.080208 9 8 0 2.024908 -2.188958 -0.039643 10 6 0 -2.269709 -0.951070 -0.616136 11 6 0 -2.503539 0.555127 -0.651278 12 1 0 -1.359313 -1.114611 -1.047147 13 1 0 -3.036612 -1.653999 -0.854756 14 1 0 -3.463429 0.848340 -0.232469 15 1 0 -2.491700 0.900447 -1.679764 16 1 0 -1.356460 2.362109 -0.081162 17 1 0 -0.494096 1.544979 2.021005 18 1 0 -0.347407 -0.852977 2.403736 19 1 0 -1.042068 -2.438919 0.695024 20 6 0 -1.440759 1.312232 0.146661 21 6 0 -1.018993 0.874476 1.373872 22 6 0 -0.889588 -0.480789 1.551912 23 6 0 -1.194073 -1.333692 0.557168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2492442 0.8536364 0.6539474 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.0225292603 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.15D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000774 -0.000217 -0.001636 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.507581464 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005189266 0.007540180 0.007167329 2 6 0.023247117 0.005806931 0.004641480 3 6 -0.010834569 -0.044057551 -0.031251290 4 6 0.004897916 -0.001807490 -0.002205352 5 8 -0.002530887 -0.007375689 -0.001438376 6 1 0.001191899 0.005256706 0.001028425 7 1 -0.011733424 0.007902729 -0.009736842 8 8 -0.004179280 0.000409325 0.002272118 9 8 -0.005497021 -0.002496317 0.003127561 10 6 0.007535468 -0.062962379 0.003564932 11 6 0.003165320 0.003896937 0.005246272 12 1 -0.011213306 0.088675240 -0.037766417 13 1 -0.000250226 -0.002467554 0.010796787 14 1 -0.002914083 -0.000560610 0.000365126 15 1 0.000317670 0.000930094 0.001506306 16 1 -0.001441728 0.000308773 0.003482688 17 1 0.002484844 -0.000726124 0.005909322 18 1 0.001954799 0.000302870 0.000001344 19 1 0.032436044 0.006309235 -0.005381111 20 6 0.014191718 0.006546735 -0.007766346 21 6 0.007285509 0.000651843 -0.014540784 22 6 -0.006424351 -0.032698172 0.015390171 23 6 -0.046878697 0.020614291 0.045586656 ------------------------------------------------------------------- Cartesian Forces: Max 0.088675240 RMS 0.019295546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033876939 RMS 0.008655018 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.79D-03 DEPred=-2.04D-03 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 7.36D-01 DXNew= 5.0454D+00 2.2086D+00 Trust test= 8.76D-01 RLast= 7.36D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.49837 0.00011 0.00769 0.00994 0.01039 Eigenvalues --- 0.01133 0.01256 0.01462 0.01611 0.01735 Eigenvalues --- 0.02099 0.02204 0.02213 0.02410 0.02646 Eigenvalues --- 0.02829 0.03093 0.04395 0.05433 0.06593 Eigenvalues --- 0.07617 0.09380 0.09537 0.10142 0.13054 Eigenvalues --- 0.13712 0.13993 0.14310 0.14678 0.15163 Eigenvalues --- 0.15666 0.16008 0.19070 0.20280 0.22374 Eigenvalues --- 0.24172 0.24781 0.24983 0.25122 0.26806 Eigenvalues --- 0.28297 0.30453 0.31621 0.31830 0.32996 Eigenvalues --- 0.33294 0.34042 0.34096 0.34494 0.34992 Eigenvalues --- 0.35068 0.35080 0.36214 0.42165 0.43487 Eigenvalues --- 0.45340 0.50858 0.53567 0.55026 1.05612 Eigenvalues --- 1.059831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.99247514D-01 EMin=-4.98367863D-01 I= 1 Eig= -4.98D-01 Dot1= 1.24D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.24D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -8.64D-04. Skip linear search -- no minimum in search direction. SLEqS3 Cycle: 135 Max:0.387702E-03 RMS:0.841357E-04 Conv:0.332712E-03 Iteration 1 RMS(Cart)= 0.01481277 RMS(Int)= 0.48082769 Iteration 2 RMS(Cart)= 0.09154547 RMS(Int)= 0.47754059 Iteration 3 RMS(Cart)= 0.02040910 RMS(Int)= 0.47423950 Iteration 4 RMS(Cart)= 0.01459415 RMS(Int)= 0.44788455 Iteration 5 RMS(Cart)= 0.01167677 RMS(Int)= 0.42098421 Iteration 6 RMS(Cart)= 0.01541503 RMS(Int)= 0.39522050 Iteration 7 RMS(Cart)= 0.01636278 RMS(Int)= 0.37012445 Iteration 8 RMS(Cart)= 0.01551163 RMS(Int)= 0.34566488 Iteration 9 RMS(Cart)= 0.01387654 RMS(Int)= 0.32254394 Iteration 10 RMS(Cart)= 0.01117839 RMS(Int)= 0.30243673 Iteration 11 RMS(Cart)= 0.00748280 RMS(Int)= 0.28830328 Iteration 12 RMS(Cart)= 0.00367986 RMS(Int)= 0.28154846 Iteration 13 RMS(Cart)= 0.00195627 RMS(Int)= 0.27800097 Iteration 14 RMS(Cart)= 0.00149511 RMS(Int)= 0.27524036 Iteration 15 RMS(Cart)= 0.00131109 RMS(Int)= 0.27276043 Iteration 16 RMS(Cart)= 0.00121190 RMS(Int)= 0.27040885 Iteration 17 RMS(Cart)= 0.00114873 RMS(Int)= 0.26812033 Iteration 18 RMS(Cart)= 0.00110432 RMS(Int)= 0.26585875 Iteration 19 RMS(Cart)= 0.00107134 RMS(Int)= 0.26359878 Iteration 20 RMS(Cart)= 0.00104617 RMS(Int)= 0.26131756 Iteration 21 RMS(Cart)= 0.00102699 RMS(Int)= 0.25898820 Iteration 22 RMS(Cart)= 0.00101315 RMS(Int)= 0.25657001 Iteration 23 RMS(Cart)= 0.00100467 RMS(Int)= 0.25398405 Iteration 24 RMS(Cart)= 0.00100319 RMS(Int)= 0.25101861 Iteration 25 RMS(Cart)= 0.00101421 RMS(Int)= 0.24655564 Iteration 26 RMS(Cart)= 0.00035400 RMS(Int)= 0.24533605 New curvilinear step failed, DQL= 5.44D+00 SP=-9.71D-01. ITry= 1 IFail=1 DXMaxC= 2.29D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 208 Max:0.354584E-02 RMS: 26.5480 Conv:0.166327E-03 New curvilinear step failed, DQL= 5.41D+00 SP=-8.30D-03. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 5.43D+00 SP=-1.68D-02. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 397 Max:0.102644E-02 RMS:0.179434E-03 Conv:0.415817E-04 New curvilinear step failed, DQL= 5.43D+00 SP=-2.11D-02. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 571 Max:0.558458E-03 RMS:0.897155E-04 Conv:0.207909E-04 New curvilinear step failed, DQL= 5.44D+00 SP=-2.33D-02. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 439 Max:0.257091E-03 RMS:0.448563E-04 Conv:0.103954E-04 New curvilinear step failed, DQL= 5.44D+00 SP=-2.44D-02. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 677 Max:0.155275E-03 RMS:0.224288E-04 Conv:0.519772E-05 New curvilinear step failed, DQL= 5.44D+00 SP=-2.49D-02. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 691 Max:0.776707E-04 RMS:0.112144E-04 Conv:0.259886E-05 SLEqS3 Cycle: 691 Max:0.776707E-04 RMS:0.112144E-04 Conv:0.259886E-05 New curvilinear step failed, DQL= 5.44D+00 SP=-2.52D-02. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 691 Max:0.388353E-04 RMS:0.560720E-05 Conv:0.129943E-05 SLEqS3 Cycle: 691 Max:0.388353E-04 RMS:0.560720E-05 Conv:0.129943E-05 New curvilinear step failed, DQL= 5.44D+00 SP=-2.54D-02. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 691 Max:0.194178E-04 RMS:0.280360E-05 Conv:0.649715E-06 SLEqS3 Cycle: 691 Max:0.194178E-04 RMS:0.280360E-05 Conv:0.649715E-06 New curvilinear step failed, DQL= 5.44D+00 SP=-2.54D-02. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.03481598 RMS(Int)= 0.48180969 XScale= 0.11053333 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00696320 RMS(Int)= 0.48299825 XScale= 0.11032422 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00139264 RMS(Int)= 0.48325631 XScale= 0.11027783 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00027853 RMS(Int)= 0.48330864 XScale= 0.11026840 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00005571 RMS(Int)= 0.48331802 XScale= 0.11026676 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00001114 RMS(Int)= 0.05282368 XScale=************ RedQX1 iteration 6 Try 2 RMS(Cart)= 0.00001114 RMS(Int)= 0.05282033 XScale=************ RedQX1 iteration 6 Try 3 RMS(Cart)= 0.00001114 RMS(Int)= 0.48329891 XScale= 0.11027124 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00001114 RMS(Int)= 0.48329889 XScale= 0.11027125 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000223 RMS(Int)= 0.05281968 XScale=************ RedQX1 iteration 8 Try 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.05281904 XScale=************ RedQX1 iteration 8 Try 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.05281847 XScale=************ RedQX1 iteration 8 Try 4 RMS(Cart)= 0.00000223 RMS(Int)= 0.05281847 XScale=************ RedQX1 iteration 8 Try 5 RMS(Cart)= 0.00000223 RMS(Int)= 0.48329890 XScale= 0.11027124 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000223 RMS(Int)= 0.48329890 XScale= 0.11027124 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.05281944 XScale=691.50259789 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.48281447 XScale= 0.11038354 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.48281446 XScale= 0.11038354 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.05282004 XScale=530.40869106 RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00000301 RMS(Int)= 0.00006129 XScale= 0.11508556 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00002538 XScale= 0.28710130 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000928 XScale= 1.14713222 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82934 -0.00436 0.00000 0.00597 0.00000 2.82934 R2 2.60046 0.00975 0.00000 -0.01733 0.00000 2.60046 R3 2.25559 -0.00448 0.00000 0.00478 0.00000 2.25559 R4 2.56375 0.01701 0.00000 -0.01678 0.00000 2.56375 R5 2.00647 0.00464 0.00000 0.00534 0.00000 2.00647 R6 4.15738 -0.00836 0.00000 0.00000 0.00000 4.15738 R7 2.78833 0.00243 0.00000 -0.00787 0.00000 2.78833 R8 1.97501 0.02369 0.00000 -0.19903 -0.00004 1.97498 R9 3.24778 0.01034 0.00000 0.17569 0.00003 3.24781 R10 4.15732 0.02428 0.00000 0.00000 0.00000 4.15732 R11 2.64913 0.00389 0.00000 -0.00409 0.00000 2.64913 R12 2.24465 0.00502 0.00000 -0.00469 0.00000 2.24465 R13 2.78780 0.01304 0.00000 0.02658 0.00000 2.78781 R14 2.88116 0.01023 0.00000 -0.00758 0.00000 2.88116 R15 1.92839 0.03388 0.00000 0.03011 0.00001 1.92839 R16 2.01696 0.00286 0.00000 -0.00033 0.00000 2.01696 R17 3.09363 -0.00550 0.00000 -0.00644 0.00000 3.09363 R18 2.05517 -0.00055 0.00000 0.00102 0.00000 2.05517 R19 2.05030 -0.00018 0.00000 0.00034 0.00000 2.05030 R20 2.89036 0.00312 0.00000 -0.01972 0.00000 2.89036 R21 2.03639 -0.00201 0.00000 0.00317 0.00000 2.03639 R22 2.02110 0.00239 0.00000 -0.00352 0.00000 2.02110 R23 2.03362 -0.00088 0.00000 -0.00031 0.00000 2.03362 R24 2.12427 -0.03284 0.00000 0.10158 0.00002 2.12429 R25 2.58800 0.00919 0.00000 -0.00239 0.00000 2.58800 R26 2.59463 0.01833 0.00000 -0.03277 -0.00001 2.59463 R27 2.54214 0.02708 0.00000 -0.05081 -0.00001 2.54213 A1 1.84632 0.00316 0.00000 -0.00780 0.00000 1.84632 A2 2.27810 -0.00098 0.00000 0.00708 0.00000 2.27810 A3 2.15869 -0.00218 0.00000 0.00068 0.00000 2.15869 A4 1.88802 -0.00499 0.00000 0.02013 0.00000 1.88802 A5 2.05956 0.00480 0.00000 -0.01193 0.00000 2.05956 A6 2.20638 0.00108 0.00000 -0.00810 0.00000 2.20638 A7 1.88403 0.00407 0.00000 -0.02610 0.00000 1.88402 A8 2.18731 -0.00014 0.00000 0.05607 0.00001 2.18732 A9 1.81273 -0.01078 0.00000 0.06078 0.00001 1.81274 A10 2.04330 -0.00087 0.00000 -0.02902 -0.00001 2.04330 A11 2.43014 0.00574 0.00000 -0.00398 0.00000 2.43014 A12 1.84863 -0.00367 0.00000 0.02130 0.00000 1.84863 A13 2.30499 0.00084 0.00000 -0.00792 0.00000 2.30499 A14 2.12906 0.00295 0.00000 -0.01365 0.00000 2.12906 A15 1.92623 0.00181 0.00000 -0.00945 0.00000 1.92623 A16 1.86023 0.00908 0.00000 0.04228 0.00001 1.86024 A17 2.13562 -0.00431 0.00000 -0.00550 0.00000 2.13562 A18 1.92643 -0.00039 0.00000 0.00750 0.00000 1.92643 A19 2.02757 -0.00780 0.00000 -0.05199 -0.00001 2.02756 A20 1.24409 0.01558 0.00000 0.05938 0.00001 1.24411 A21 2.06964 -0.00275 0.00000 -0.02211 0.00000 2.06963 A22 1.97451 -0.00393 0.00000 0.00192 0.00000 1.97451 A23 1.91198 -0.00186 0.00000 0.00096 0.00000 1.91198 A24 1.95025 0.00779 0.00000 -0.00388 0.00000 1.95025 A25 1.86384 0.00121 0.00000 0.00082 0.00000 1.86384 A26 1.85347 -0.00280 0.00000 -0.01682 0.00000 1.85347 A27 1.90647 -0.00064 0.00000 0.01761 0.00000 1.90647 A28 2.49197 -0.02895 0.00000 -0.22481 -0.00004 2.49193 A29 3.14153 0.02426 0.00000 0.35137 0.00006 3.14159 A30 2.01122 0.00366 0.00000 0.00886 0.00000 2.01122 A31 2.12146 -0.00584 0.00000 -0.00817 0.00000 2.12146 A32 2.06777 0.00153 0.00000 0.00210 0.00000 2.06778 A33 2.08627 -0.00284 0.00000 0.00193 0.00000 2.08627 A34 2.08759 -0.00038 0.00000 -0.00148 0.00000 2.08759 A35 2.04962 0.00619 0.00000 0.00065 0.00000 2.04962 A36 2.08461 0.00246 0.00000 -0.00664 0.00000 2.08461 A37 2.07154 0.00593 0.00000 -0.01579 0.00000 2.07153 A38 2.10435 -0.00808 0.00000 0.02456 0.00000 2.10436 A39 1.98945 0.00029 0.00000 0.00784 0.00000 1.98946 A40 2.12999 0.00322 0.00000 -0.01511 0.00000 2.12999 A41 2.09679 -0.00224 0.00000 0.00098 0.00000 2.09679 D1 -0.07569 0.00167 0.00000 0.00450 0.00000 -0.07569 D2 -2.72717 0.00005 0.00000 0.00609 0.00000 -2.72717 D3 3.05245 0.00156 0.00000 -0.00002 0.00000 3.05245 D4 0.40097 -0.00006 0.00000 0.00157 0.00000 0.40097 D5 0.20165 -0.00141 0.00000 -0.00014 0.00000 0.20165 D6 -2.92766 -0.00132 0.00000 0.00392 0.00000 -2.92766 D7 -0.07155 -0.00089 0.00000 -0.00820 0.00000 -0.07155 D8 -2.59658 -0.00579 0.00000 0.00583 0.00000 -2.59658 D9 2.61893 -0.00005 0.00000 0.02923 0.00001 2.61893 D10 2.52733 0.00201 0.00000 -0.01022 0.00000 2.52733 D11 0.00229 -0.00290 0.00000 0.00380 0.00000 0.00230 D12 -1.06538 0.00284 0.00000 0.02721 0.00000 -1.06538 D13 0.19139 -0.00042 0.00000 0.01029 0.00000 0.19139 D14 -2.91583 -0.00456 0.00000 0.01968 0.00000 -2.91582 D15 2.77458 0.00412 0.00000 0.03202 0.00001 2.77459 D16 -0.33263 -0.00002 0.00000 0.04141 0.00001 -0.33262 D17 -2.24490 0.00604 0.00000 -0.07219 -0.00001 -2.24491 D18 0.93107 0.00190 0.00000 -0.06280 -0.00001 0.93106 D19 -0.99194 -0.00779 0.00000 -0.16073 -0.00003 -0.99197 D20 1.46136 -0.01076 0.00000 -0.10034 -0.00002 1.46134 D21 -0.24535 0.00183 0.00000 -0.00925 0.00000 -0.24536 D22 2.86615 0.00542 0.00000 -0.01743 0.00000 2.86615 D23 3.12049 -0.01008 0.00000 -0.04758 -0.00001 3.12049 D24 1.04333 -0.00781 0.00000 -0.05051 -0.00001 1.04332 D25 -1.07188 -0.01085 0.00000 -0.07082 -0.00001 -1.07190 D26 0.72620 -0.00389 0.00000 -0.00963 0.00000 0.72620 D27 -1.35097 -0.00163 0.00000 -0.01255 0.00000 -1.35097 D28 2.81701 -0.00467 0.00000 -0.03286 -0.00001 2.81700 D29 -1.84106 0.00958 0.00000 0.03161 0.00001 -1.84105 D30 2.36496 0.01184 0.00000 0.02868 0.00001 2.36497 D31 0.24975 0.00880 0.00000 0.00837 0.00000 0.24975 D32 1.00350 0.00830 0.00000 -0.04202 -0.00001 1.00349 D33 -1.79188 0.00169 0.00000 -0.00043 0.00061 -1.79127 D34 -2.83217 0.00367 0.00000 -0.05775 -0.00001 -2.83218 D35 0.65564 -0.00294 0.00000 -0.01617 0.00061 0.65625 D36 -0.85388 0.00785 0.00000 -0.05137 -0.00001 -0.85389 D37 2.63393 0.00125 0.00000 -0.00979 0.00061 2.63454 D38 3.05582 -0.00533 0.00000 -0.03239 -0.00001 3.05581 D39 0.29936 -0.00827 0.00000 -0.01571 0.00000 0.29935 D40 -1.45969 0.00961 0.00000 0.03060 0.00001 -1.45968 D41 2.06704 0.00667 0.00000 0.04727 0.00001 2.06704 D42 0.46410 0.00818 0.00000 0.00142 0.00000 0.46410 D43 -2.29236 0.00524 0.00000 0.01809 0.00000 -2.29236 D44 2.82106 0.00077 0.00000 -0.00040 0.00000 2.82106 D45 -0.75313 -0.00028 0.00000 0.00726 0.00000 -0.75312 D46 -1.30149 -0.00118 0.00000 -0.01176 0.00000 -1.30149 D47 1.40751 -0.00224 0.00000 -0.00409 0.00000 1.40751 D48 0.70266 -0.00153 0.00000 -0.01105 0.00000 0.70266 D49 -2.87153 -0.00259 0.00000 -0.00338 0.00000 -2.87153 D50 -2.84496 0.00064 0.00000 -0.00578 0.00000 -2.84497 D51 0.66207 -0.00803 0.00000 -0.00871 0.00000 0.66207 D52 -0.14943 -0.00003 0.00000 0.00361 0.00000 -0.14943 D53 -2.92558 -0.00869 0.00000 0.00068 0.00000 -2.92558 D54 0.11393 -0.00413 0.00000 0.01052 0.00000 0.11393 D55 -2.79751 -0.00651 0.00000 0.00205 0.00000 -2.79751 D56 2.88979 0.00401 0.00000 0.01419 0.00000 2.88979 D57 -0.02165 0.00163 0.00000 0.00572 0.00000 -0.02164 D58 2.91434 0.00242 0.00000 -0.00167 0.00000 2.91434 D59 0.18087 -0.00133 0.00000 0.01486 0.00000 0.18087 D60 -0.45571 0.00434 0.00000 0.00788 0.00000 -0.45571 D61 3.09400 0.00059 0.00000 0.02441 0.00000 3.09401 Item Value Threshold Converged? Maximum Force 0.032836 0.000450 NO RMS Force 0.008343 0.000300 NO Maximum Displacement 0.000115 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-2.284568D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.164124 -0.423098 -0.272086 2 6 0 0.596017 0.914734 0.087259 3 6 0 -0.755400 0.803120 0.129513 4 6 0 -1.112048 -0.564884 -0.293007 5 8 0 0.091315 -1.283259 -0.325601 6 1 0 1.148883 1.780014 -0.182931 7 1 0 -1.432219 1.564592 -0.103585 8 8 0 2.289244 -0.753449 -0.494968 9 8 0 -2.147878 -1.058219 -0.600552 10 6 0 -1.087481 2.248444 2.271715 11 6 0 0.407426 2.495876 2.440739 12 1 0 -1.228440 1.968825 1.300486 13 1 0 -1.824764 2.899681 2.685831 14 1 0 0.675732 2.822975 3.442629 15 1 0 0.725100 3.278634 1.759900 16 1 0 2.270736 1.395042 1.969310 17 1 0 1.543368 -0.791311 2.691305 18 1 0 -0.836237 -1.283534 2.806933 19 1 0 -2.492525 0.388491 2.191716 20 6 0 1.224964 1.231539 2.171492 21 6 0 0.836514 0.010506 2.654968 22 6 0 -0.507671 -0.269345 2.660121 23 6 0 -1.397862 0.641668 2.227368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497221 0.000000 3 C 2.312891 1.356676 0.000000 4 C 2.280680 2.291585 1.475518 0.000000 5 O 1.376103 2.292674 2.297179 1.401859 0.000000 6 H 2.204969 1.061778 2.162923 3.259214 3.243832 7 H 3.274188 2.138336 1.045112 2.161725 3.237391 8 O 1.193609 2.447211 3.476023 3.412497 2.267218 9 O 3.388307 3.448853 2.436508 1.187816 2.267206 10 C 4.321781 3.063461 2.605431 3.806995 4.539662 11 C 4.056159 2.841556 3.091820 4.376119 4.694084 12 H 3.730770 2.431393 1.718666 2.995404 3.868069 13 H 5.359439 4.068509 3.474747 4.624353 5.498824 14 H 4.957280 3.860860 4.135781 5.350581 5.603771 15 H 4.245532 2.898692 3.313339 4.728866 5.055875 16 H 3.090968 2.564663 3.590644 4.516925 4.146057 17 H 3.010165 3.254092 3.793326 4.001077 3.384109 18 H 3.771227 3.778936 3.395473 3.194081 3.266974 19 H 4.483312 3.774224 2.728040 2.998081 3.975910 20 C 2.951712 2.199992 2.876640 3.842201 3.720865 21 C 2.977077 2.732873 3.088745 3.580296 3.333607 22 C 3.378813 3.039702 2.759624 3.028791 3.209570 23 C 3.734269 2.937717 2.199959 2.808868 3.527129 6 7 8 9 10 6 H 0.000000 7 H 2.591292 0.000000 8 O 2.795752 4.401793 0.000000 9 O 4.370195 2.763744 4.448829 0.000000 10 C 3.353511 2.495705 5.297940 4.506481 0.000000 11 C 2.818841 3.274930 4.766312 5.330161 1.524644 12 H 2.808530 1.475244 4.796721 3.690841 1.020462 13 H 4.280891 3.117273 6.355148 5.154579 1.067328 14 H 3.802147 4.313075 5.558678 6.275647 2.193181 15 H 2.489990 3.326341 4.877363 5.712620 2.146788 16 H 2.457418 4.247060 3.269407 5.669817 3.478127 17 H 3.876669 4.713365 3.272628 4.953065 4.041972 18 H 4.718613 4.115596 4.577354 3.658158 3.581124 19 H 4.564553 2.788524 5.602465 3.163623 2.332375 20 C 2.418662 3.513904 3.490398 4.929835 2.528150 21 C 3.358929 3.895118 3.551921 4.543916 2.976073 22 C 3.876466 3.443281 4.244016 3.734245 2.612718 23 C 3.686635 2.507251 4.790846 3.383677 1.637080 11 12 13 14 15 11 C 0.000000 12 H 2.062527 0.000000 13 H 2.281622 1.772364 0.000000 14 H 1.087550 2.990689 2.613639 0.000000 15 H 1.084975 2.396452 2.739117 1.744029 0.000000 16 H 2.214950 3.608433 4.421590 2.598788 2.445560 17 H 3.486939 4.151584 4.996776 3.792143 4.254590 18 H 3.995589 3.605696 4.300132 4.421942 4.934311 19 H 3.593438 2.211257 2.645019 4.186806 4.346551 20 C 1.529513 2.705815 3.513984 2.109529 2.147061 21 C 2.531220 3.151773 3.928192 2.925106 3.390313 22 C 2.920954 2.716159 3.431926 3.402235 3.862418 23 C 2.596667 1.627624 2.343301 3.245728 3.417468 16 17 18 19 20 16 H 0.000000 17 H 2.414639 0.000000 18 H 4.186844 2.432730 0.000000 19 H 4.873527 4.234379 2.432581 0.000000 20 C 1.077613 2.112702 3.313295 3.811937 0.000000 21 C 2.108094 1.069520 2.120313 3.382304 1.369512 22 C 3.311638 2.116645 1.076145 2.142848 2.343807 23 C 3.754034 3.304467 2.087515 1.124126 2.688918 21 22 23 21 C 0.000000 22 C 1.373017 0.000000 23 C 2.360856 1.345235 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.484594 1.151463 -0.213098 2 6 0 0.314976 0.647858 -1.000529 3 6 0 0.305736 -0.706691 -0.925150 4 6 0 1.508157 -1.128875 -0.181444 5 8 0 2.048923 0.040580 0.370965 6 1 0 -0.028112 1.236182 -1.815107 7 1 0 -0.043264 -1.351018 -1.670336 8 8 0 1.911413 2.258198 -0.080185 9 8 0 2.024817 -2.189001 -0.039660 10 6 0 -2.269749 -0.950971 -0.616167 11 6 0 -2.503510 0.555237 -0.651242 12 1 0 -1.359368 -1.114545 -1.047203 13 1 0 -3.036689 -1.653854 -0.854804 14 1 0 -3.463381 0.848478 -0.232409 15 1 0 -2.491666 0.900601 -1.679713 16 1 0 -1.356341 2.362140 -0.081057 17 1 0 -0.493999 1.544875 2.021066 18 1 0 -0.347424 -0.853101 2.403690 19 1 0 -1.042172 -2.438945 0.694926 20 6 0 -1.440689 1.312258 0.146720 21 6 0 -1.018934 0.874426 1.373907 22 6 0 -0.889593 -0.480849 1.551886 23 6 0 -1.194124 -1.333695 0.557113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2492446 0.8536436 0.6539523 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.0239949586 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.15D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 -0.000001 0.000015 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.507583746 A.U. after 5 cycles NFock= 5 Conv=0.87D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005189756 0.007540802 0.007166322 2 6 0.023247059 0.005806029 0.004644152 3 6 -0.010827260 -0.044070852 -0.031249842 4 6 0.004896924 -0.001808164 -0.002206190 5 8 -0.002531334 -0.007375794 -0.001437737 6 1 0.001192219 0.005256963 0.001030891 7 1 -0.011743827 0.007915283 -0.009740572 8 8 -0.004179754 0.000409892 0.002272436 9 8 -0.005498363 -0.002496951 0.003127308 10 6 0.007532135 -0.062962981 0.003560936 11 6 0.003165451 0.003897399 0.005246144 12 1 -0.011211930 0.088675322 -0.037763815 13 1 -0.000250083 -0.002467352 0.010797186 14 1 -0.002914596 -0.000560350 0.000365127 15 1 0.000317731 0.000929835 0.001506402 16 1 -0.001441823 0.000308894 0.003483290 17 1 0.002485040 -0.000726326 0.005909348 18 1 0.001954930 0.000302564 0.000001434 19 1 0.032441403 0.006310006 -0.005382104 20 6 0.014194287 0.006546783 -0.007766964 21 6 0.007289541 0.000653132 -0.014540616 22 6 -0.006423859 -0.032703273 0.015391991 23 6 -0.046883648 0.020619140 0.045584874 ------------------------------------------------------------------- Cartesian Forces: Max 0.088675322 RMS 0.019296551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033873151 RMS 0.008655535 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 ITU= 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.49753 0.00011 0.00769 0.00994 0.01039 Eigenvalues --- 0.01133 0.01256 0.01462 0.01611 0.01735 Eigenvalues --- 0.02099 0.02204 0.02213 0.02410 0.02646 Eigenvalues --- 0.02829 0.03093 0.04395 0.05433 0.06593 Eigenvalues --- 0.07618 0.09380 0.09537 0.10142 0.13054 Eigenvalues --- 0.13712 0.13993 0.14310 0.14679 0.15163 Eigenvalues --- 0.15666 0.16008 0.19070 0.20280 0.22374 Eigenvalues --- 0.24172 0.24781 0.24983 0.25122 0.26806 Eigenvalues --- 0.28297 0.30453 0.31621 0.31830 0.32996 Eigenvalues --- 0.33294 0.34042 0.34096 0.34494 0.34992 Eigenvalues --- 0.35068 0.35080 0.36214 0.42165 0.43487 Eigenvalues --- 0.45340 0.50858 0.53567 0.55026 1.05612 Eigenvalues --- 1.059831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.98390184D-01 EMin=-4.97530034D-01 I= 1 Eig= -4.98D-01 Dot1= 1.23D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.23D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -8.96D-04. Quartic linear search produced a step of 2.00000. SLEqS3 Cycle: 81 Max:0.843644E-01 RMS: 4640.94 Conv:0.291070E-01 Iteration 1 RMS(Cart)= 0.01303200 RMS(Int)= 0.48098191 Iteration 2 RMS(Cart)= 0.09134372 RMS(Int)= 0.47772799 Iteration 3 RMS(Cart)= 0.02178925 RMS(Int)= 0.47483711 Iteration 4 RMS(Cart)= 0.01459927 RMS(Int)= 0.44859231 Iteration 5 RMS(Cart)= 0.01154957 RMS(Int)= 0.42166336 Iteration 6 RMS(Cart)= 0.01536653 RMS(Int)= 0.39588301 Iteration 7 RMS(Cart)= 0.01636856 RMS(Int)= 0.37077535 Iteration 8 RMS(Cart)= 0.01554324 RMS(Int)= 0.34629764 Iteration 9 RMS(Cart)= 0.01392155 RMS(Int)= 0.32313071 Iteration 10 RMS(Cart)= 0.01124919 RMS(Int)= 0.30292435 Iteration 11 RMS(Cart)= 0.00757176 RMS(Int)= 0.28861918 Iteration 12 RMS(Cart)= 0.00374651 RMS(Int)= 0.28173519 Iteration 13 RMS(Cart)= 0.00197240 RMS(Int)= 0.27815833 Iteration 14 RMS(Cart)= 0.00150008 RMS(Int)= 0.27538897 Iteration 15 RMS(Cart)= 0.00131333 RMS(Int)= 0.27290548 Iteration 16 RMS(Cart)= 0.00121304 RMS(Int)= 0.27055221 Iteration 17 RMS(Cart)= 0.00114938 RMS(Int)= 0.26826293 Iteration 18 RMS(Cart)= 0.00110475 RMS(Int)= 0.26600115 Iteration 19 RMS(Cart)= 0.00107160 RMS(Int)= 0.26374142 Iteration 20 RMS(Cart)= 0.00104632 RMS(Int)= 0.26146087 Iteration 21 RMS(Cart)= 0.00102706 RMS(Int)= 0.25913274 Iteration 22 RMS(Cart)= 0.00101316 RMS(Int)= 0.25671673 Iteration 23 RMS(Cart)= 0.00100464 RMS(Int)= 0.25413501 Iteration 24 RMS(Cart)= 0.00100293 RMS(Int)= 0.25118040 Iteration 25 RMS(Cart)= 0.00101372 RMS(Int)= 0.24678156 Iteration 26 RMS(Cart)= 0.00035463 RMS(Int)= 0.24559196 New curvilinear step failed, DQL= 5.44D+00 SP=-9.71D-01. ITry= 1 IFail=1 DXMaxC= 2.29D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 80 Max:0.517249E-01 RMS: 1948.70 Conv:0.122218E-01 New curvilinear step failed, DQL= 5.41D+00 SP=-3.97D-04. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 80 Max:0.258828E-01 RMS: 602.575 Conv:0.377918E-02 New curvilinear step failed, DQL= 5.43D+00 SP=-2.45D-03. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 117 Max:0.374524E-01 RMS:0.670760E-02 Conv:0.442109E-03 Iteration 1 RMS(Cart)= 0.00158719 RMS(Int)= 0.47901262 Iteration 2 RMS(Cart)= 0.00762495 RMS(Int)= 0.47022597 Iteration 3 RMS(Cart)= 0.00103452 RMS(Int)= 0.44004591 Iteration 4 RMS(Cart)= 0.00125967 RMS(Int)= 0.41009673 Iteration 5 RMS(Cart)= 0.00107055 RMS(Int)= 0.38270539 Iteration 6 RMS(Cart)= 0.00067431 RMS(Int)= 0.36250556 Iteration 7 RMS(Cart)= 0.00030579 RMS(Int)= 0.35361420 Iteration 8 RMS(Cart)= 0.00014755 RMS(Int)= 0.34963807 Iteration 9 RMS(Cart)= 0.00011277 RMS(Int)= 0.34664384 Iteration 10 RMS(Cart)= 0.00010060 RMS(Int)= 0.34397907 Iteration 11 RMS(Cart)= 0.00009493 RMS(Int)= 0.34146550 Iteration 12 RMS(Cart)= 0.00009204 RMS(Int)= 0.33902849 Iteration 13 RMS(Cart)= 0.00009065 RMS(Int)= 0.33662697 Iteration 14 RMS(Cart)= 0.00009022 RMS(Int)= 0.33423180 Iteration 15 RMS(Cart)= 0.00009050 RMS(Int)= 0.33181572 Iteration 16 RMS(Cart)= 0.00009124 RMS(Int)= 0.32934524 Iteration 17 RMS(Cart)= 0.00009266 RMS(Int)= 0.32676555 Iteration 18 RMS(Cart)= 0.00009475 RMS(Int)= 0.32395959 Iteration 19 RMS(Cart)= 0.00009784 RMS(Int)= 0.32055212 Iteration 20 RMS(Cart)= 0.00010322 RMS(Int)= 0.31255628 Iteration 21 RMS(Cart)= 0.00012532 RMS(Int)= 0.16596806 New curvilinear step failed, DQL= 5.44D+00 SP=-9.93D-01. ITry= 4 IFail=1 DXMaxC= 3.15D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 79 Max:0.649976E-02 RMS: 407.016 Conv:0.255275E-02 Iteration 1 RMS(Cart)= 0.00095502 RMS(Int)= 0.47895752 Iteration 2 RMS(Cart)= 0.00364484 RMS(Int)= 0.46787960 Iteration 3 RMS(Cart)= 0.00047359 RMS(Int)= 0.43782578 Iteration 4 RMS(Cart)= 0.00067737 RMS(Int)= 0.40802459 Iteration 5 RMS(Cart)= 0.00053290 RMS(Int)= 0.38099889 Iteration 6 RMS(Cart)= 0.00032340 RMS(Int)= 0.36157874 Iteration 7 RMS(Cart)= 0.00014281 RMS(Int)= 0.35334637 Iteration 8 RMS(Cart)= 0.00007172 RMS(Int)= 0.34948360 Iteration 9 RMS(Cart)= 0.00005582 RMS(Int)= 0.34651786 Iteration 10 RMS(Cart)= 0.00005010 RMS(Int)= 0.34386495 Iteration 11 RMS(Cart)= 0.00004744 RMS(Int)= 0.34135668 Iteration 12 RMS(Cart)= 0.00004611 RMS(Int)= 0.33892153 Iteration 13 RMS(Cart)= 0.00004550 RMS(Int)= 0.33651955 Iteration 14 RMS(Cart)= 0.00004537 RMS(Int)= 0.33412184 Iteration 15 RMS(Cart)= 0.00004558 RMS(Int)= 0.33170080 Iteration 16 RMS(Cart)= 0.00004609 RMS(Int)= 0.32922139 Iteration 17 RMS(Cart)= 0.00004690 RMS(Int)= 0.32662533 Iteration 18 RMS(Cart)= 0.00004824 RMS(Int)= 0.32378011 Iteration 19 RMS(Cart)= 0.00004974 RMS(Int)= 0.32025399 Iteration 20 RMS(Cart)= 0.00003553 RMS(Int)= 0.31584794 Iteration 21 RMS(Cart)= 0.00000989 RMS(Int)= 0.31282674 Iteration 22 RMS(Cart)= 0.00000708 RMS(Int)= 0.30965913 Iteration 23 RMS(Cart)= 0.00000388 RMS(Int)= 0.30668272 New curvilinear step failed, DQL= 5.27D+00 SP=-9.97D-01. ITry= 5 IFail=1 DXMaxC= 1.57D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00048460 RMS(Int)= 0.47892734 Iteration 2 RMS(Cart)= 0.00183159 RMS(Int)= 0.46773044 Iteration 3 RMS(Cart)= 0.00023616 RMS(Int)= 0.43771907 Iteration 4 RMS(Cart)= 0.00031693 RMS(Int)= 0.40785524 Iteration 5 RMS(Cart)= 0.00027386 RMS(Int)= 0.38084281 Iteration 6 RMS(Cart)= 0.00016887 RMS(Int)= 0.36103833 Iteration 7 RMS(Cart)= 0.00007430 RMS(Int)= 0.35219408 Iteration 8 RMS(Cart)= 0.00003867 RMS(Int)= 0.34760381 Iteration 9 RMS(Cart)= 0.00002633 RMS(Int)= 0.34461541 Iteration 10 RMS(Cart)= 0.00002366 RMS(Int)= 0.34199386 Iteration 11 RMS(Cart)= 0.00002241 RMS(Int)= 0.33949946 Iteration 12 RMS(Cart)= 0.00002163 RMS(Int)= 0.33706758 Iteration 13 RMS(Cart)= 0.00002141 RMS(Int)= 0.33466687 Iteration 14 RMS(Cart)= 0.00002038 RMS(Int)= 0.33226987 Iteration 15 RMS(Cart)= 0.00002046 RMS(Int)= 0.32985609 Iteration 16 RMS(Cart)= 0.00002074 RMS(Int)= 0.32739132 Iteration 17 RMS(Cart)= 0.00002158 RMS(Int)= 0.32480863 Iteration 18 RMS(Cart)= 0.00002229 RMS(Int)= 0.32198680 Iteration 19 RMS(Cart)= 0.00003534 RMS(Int)= 0.31562759 Iteration 20 RMS(Cart)= 0.00002192 RMS(Int)= 0.31293103 Iteration 21 RMS(Cart)= 0.00036540 RMS(Int)= 0.30970730 Iteration 22 RMS(Cart)= 0.00012194 RMS(Int)= 0.30704269 Iteration 23 RMS(Cart)= 0.00377377 RMS(Int)= 0.29086826 Iteration 24 RMS(Cart)= 0.00008991 RMS(Int)= 0.26037321 Iteration 25 RMS(Cart)= 0.00015200 RMS(Int)= 0.25750657 Iteration 26 RMS(Cart)= 0.00106727 RMS(Int)= 0.24940337 Iteration 27 RMS(Cart)= 0.00047369 RMS(Int)= 0.24015929 Iteration 28 RMS(Cart)= 0.00148057 RMS(Int)= 0.22696286 Iteration 29 RMS(Cart)= 0.00324478 RMS(Int)= 0.20867519 Iteration 30 RMS(Cart)= 0.00217869 RMS(Int)= 0.19128869 Iteration 31 RMS(Cart)= 0.00150794 RMS(Int)= 0.18446852 Iteration 32 RMS(Cart)= 0.00854467 RMS(Int)= 0.15414980 Iteration 33 RMS(Cart)= 0.00161366 RMS(Int)= 0.12547887 Iteration 34 RMS(Cart)= 0.00311762 RMS(Int)= 0.10168666 Iteration 35 RMS(Cart)= 0.00673134 RMS(Int)= 0.07928046 Iteration 36 RMS(Cart)= 0.00344520 RMS(Int)= 0.07501535 Iteration 37 RMS(Cart)= 0.00123767 RMS(Int)= 0.04614294 New curvilinear step failed, DQL= 3.32D-01 SP=-9.69D-01. ITry= 6 IFail=1 DXMaxC= 9.29D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00021224 RMS(Int)= 0.47891193 Iteration 2 RMS(Cart)= 0.00094248 RMS(Int)= 0.46968514 Iteration 3 RMS(Cart)= 0.00015496 RMS(Int)= 0.44033764 Iteration 4 RMS(Cart)= 0.00017241 RMS(Int)= 0.41012546 Iteration 5 RMS(Cart)= 0.00014825 RMS(Int)= 0.38322977 Iteration 6 RMS(Cart)= 0.00009303 RMS(Int)= 0.36357662 Iteration 7 RMS(Cart)= 0.00002896 RMS(Int)= 0.35845181 Iteration 8 RMS(Cart)= 0.00003461 RMS(Int)= 0.34990934 Iteration 9 RMS(Cart)= 0.00001490 RMS(Int)= 0.34674802 Iteration 10 RMS(Cart)= 0.00001289 RMS(Int)= 0.34407308 Iteration 11 RMS(Cart)= 0.00001200 RMS(Int)= 0.34153503 Iteration 12 RMS(Cart)= 0.00001162 RMS(Int)= 0.33908957 Iteration 13 RMS(Cart)= 0.00001174 RMS(Int)= 0.33668852 Iteration 14 RMS(Cart)= 0.00001342 RMS(Int)= 0.33426199 Iteration 15 RMS(Cart)= 0.00001022 RMS(Int)= 0.33185854 Iteration 16 RMS(Cart)= 0.00001073 RMS(Int)= 0.32940519 Iteration 17 RMS(Cart)= 0.00001104 RMS(Int)= 0.32685158 Iteration 18 RMS(Cart)= 0.00002987 RMS(Int)= 0.31855216 Iteration 19 RMS(Cart)= 0.00000601 RMS(Int)= 0.31601612 New curvilinear step failed, DQL= 5.44D+00 SP=-9.98D-01. ITry= 7 IFail=1 DXMaxC= 3.81D-03 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 45 Max:0.611494E-02 RMS: 701.480 Conv:0.439957E-02 Iteration 1 RMS(Cart)= 0.00032348 RMS(Int)= 0.00041280 SLEqS3 Cycle: 30 Max:0.622161E-02 RMS: 1.36608 Conv:0.857373E-05 Iteration 2 RMS(Cart)= 0.00007958 RMS(Int)= 0.00041246 SLEqS3 Cycle: 691 Max:0.625856E-02 RMS:0.999131E-03 Conv:0.374672E-07 SLEqS3 Cycle: 691 Max:0.251054E-02 RMS:0.442314E-03 Conv:0.374672E-07 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041246 SLEqS3 Cycle: 691 Max:0.466711E-04 RMS:0.724644E-05 Conv:0.437667E-09 SLEqS3 Cycle: 691 Max:0.131758E-03 RMS:0.224708E-04 Conv:0.437667E-09 Iteration 1 RMS(Cart)= 0.00010338 RMS(Int)= 0.00001774 SLEqS3 Cycle: 691 Max:0.206995E-04 RMS:0.372826E-05 Conv:0.848081E-10 SLEqS3 Cycle: 691 Max:0.206983E-04 RMS:0.372815E-05 Conv:0.848081E-10 Iteration 2 RMS(Cart)= 0.00001798 RMS(Int)= 0.00001837 SLEqS3 Cycle: 691 Max:0.410294E-05 RMS:0.762602E-06 Conv:0.204302E-10 SLEqS3 Cycle: 691 Max:0.393220E-05 RMS:0.746380E-06 Conv:0.204302E-10 Iteration 3 RMS(Cart)= 0.00000410 RMS(Int)= 0.00001891 SLEqS3 Cycle: 691 Max:0.831765E-06 RMS:0.164552E-06 Conv:0.500756E-11 SLEqS3 Cycle: 691 Max:0.831915E-06 RMS:0.164575E-06 Conv:0.500756E-11 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00001905 SLEqS3 Cycle: 691 Max:0.672430E-06 RMS:0.122520E-06 Conv:0.122517E-11 SLEqS3 Cycle: 691 Max:0.188393E-06 RMS:0.382152E-07 Conv:0.122517E-11 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00001908 ITry= 8 IFail=0 DXMaxC= 1.08D-03 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82934 -0.00436 0.00000 0.00598 0.00007 2.82941 R2 2.60046 0.00975 -0.00001 -0.01732 -0.00007 2.60039 R3 2.25559 -0.00448 0.00000 0.00478 0.00005 2.25564 R4 2.56375 0.01701 -0.00001 -0.01677 -0.00005 2.56369 R5 2.00647 0.00464 0.00000 0.00534 0.00004 2.00651 R6 4.15738 -0.00836 0.00000 0.00000 0.00001 4.15740 R7 2.78833 0.00243 0.00000 -0.00788 -0.00012 2.78821 R8 1.97498 0.02371 -0.00007 -0.19892 0.00017 1.97514 R9 3.24781 0.01034 0.00006 0.17563 0.00004 3.24784 R10 4.15732 0.02428 0.00000 0.00000 0.00008 4.15740 R11 2.64913 0.00389 0.00000 -0.00408 0.00000 2.64913 R12 2.24465 0.00502 0.00000 -0.00468 -0.00004 2.24461 R13 2.78781 0.01305 0.00001 0.02657 0.00000 2.78781 R14 2.88116 0.01023 0.00000 -0.00759 -0.00016 2.88100 R15 1.92839 0.03387 0.00001 0.03003 0.00000 1.92839 R16 2.01696 0.00286 0.00000 -0.00033 0.00000 2.01695 R17 3.09363 -0.00550 0.00000 -0.00643 -0.00007 3.09356 R18 2.05517 -0.00055 0.00000 0.00102 0.00001 2.05518 R19 2.05030 -0.00018 0.00000 0.00034 0.00001 2.05032 R20 2.89036 0.00312 -0.00001 -0.01972 -0.00007 2.89029 R21 2.03639 -0.00201 0.00000 0.00318 0.00002 2.03642 R22 2.02110 0.00239 0.00000 -0.00352 -0.00002 2.02108 R23 2.03362 -0.00088 0.00000 -0.00031 0.00000 2.03362 R24 2.12429 -0.03284 0.00004 0.10166 0.00083 2.12512 R25 2.58800 0.00919 0.00000 -0.00239 -0.00003 2.58797 R26 2.59463 0.01834 -0.00001 -0.03279 -0.00034 2.59429 R27 2.54213 0.02709 -0.00002 -0.05083 -0.00045 2.54167 A1 1.84632 0.00316 0.00000 -0.00781 -0.00005 1.84627 A2 2.27810 -0.00098 0.00000 0.00708 0.00005 2.27815 A3 2.15869 -0.00218 0.00000 0.00068 0.00000 2.15869 A4 1.88802 -0.00499 0.00001 0.02013 0.00006 1.88808 A5 2.05956 0.00480 0.00000 -0.01194 -0.00003 2.05952 A6 2.20638 0.00108 0.00000 -0.00810 -0.00004 2.20635 A7 1.88402 0.00407 -0.00001 -0.02610 -0.00007 1.88395 A8 2.18732 -0.00013 0.00002 0.05618 -0.00007 2.18726 A9 1.81274 -0.01079 0.00002 0.06071 0.00017 1.81290 A10 2.04330 -0.00088 -0.00001 -0.02912 0.00005 2.04335 A11 2.43014 0.00575 0.00000 -0.00389 -0.00006 2.43008 A12 1.84863 -0.00367 0.00001 0.02130 0.00009 1.84872 A13 2.30499 0.00084 0.00000 -0.00792 -0.00003 2.30497 A14 2.12906 0.00295 0.00000 -0.01366 -0.00007 2.12899 A15 1.92623 0.00181 0.00000 -0.00945 -0.00003 1.92620 A16 1.86024 0.00907 0.00002 0.04223 -0.00006 1.86018 A17 2.13562 -0.00431 0.00000 -0.00549 0.00000 2.13562 A18 1.92643 -0.00040 0.00000 0.00750 0.00005 1.92648 A19 2.02756 -0.00780 -0.00002 -0.05195 0.00006 2.02762 A20 1.24411 0.01558 0.00002 0.05937 -0.00002 1.24408 A21 2.06963 -0.00275 -0.00001 -0.02211 -0.00003 2.06960 A22 1.97451 -0.00393 0.00000 0.00192 0.00003 1.97454 A23 1.91198 -0.00186 0.00000 0.00096 0.00005 1.91202 A24 1.95025 0.00779 0.00000 -0.00390 -0.00014 1.95011 A25 1.86384 0.00121 0.00000 0.00082 -0.00001 1.86383 A26 1.85347 -0.00280 -0.00001 -0.01681 0.00003 1.85350 A27 1.90647 -0.00064 0.00001 0.01761 0.00005 1.90652 A28 2.49193 -0.02893 -0.00008 -0.22472 -0.00005 2.49188 A29 3.14159 0.02425 0.00013 0.35138 0.00000 3.14159 A30 2.01122 0.00366 0.00000 0.00886 -0.00001 2.01121 A31 2.12146 -0.00584 0.00000 -0.00817 0.00003 2.12150 A32 2.06778 0.00153 0.00000 0.00210 -0.00001 2.06776 A33 2.08627 -0.00284 0.00000 0.00193 0.00005 2.08632 A34 2.08759 -0.00038 0.00000 -0.00148 0.00000 2.08759 A35 2.04962 0.00619 0.00000 0.00065 -0.00006 2.04955 A36 2.08461 0.00246 0.00000 -0.00664 -0.00004 2.08457 A37 2.07153 0.00593 -0.00001 -0.01579 -0.00007 2.07146 A38 2.10436 -0.00808 0.00001 0.02455 0.00011 2.10447 A39 1.98946 0.00029 0.00000 0.00783 -0.00002 1.98943 A40 2.12999 0.00322 -0.00001 -0.01511 -0.00004 2.12995 A41 2.09679 -0.00224 0.00000 0.00098 0.00001 2.09680 D1 -0.07569 0.00167 0.00000 0.00450 -0.00002 -0.07571 D2 -2.72717 0.00005 0.00000 0.00611 0.00001 -2.72717 D3 3.05245 0.00156 0.00000 -0.00003 -0.00002 3.05244 D4 0.40097 -0.00006 0.00000 0.00158 0.00001 0.40098 D5 0.20165 -0.00141 0.00000 -0.00015 0.00002 0.20167 D6 -2.92766 -0.00132 0.00000 0.00392 0.00001 -2.92765 D7 -0.07155 -0.00088 0.00000 -0.00819 0.00001 -0.07154 D8 -2.59658 -0.00579 0.00000 0.00585 0.00013 -2.59646 D9 2.61893 -0.00004 0.00001 0.02930 0.00004 2.61897 D10 2.52733 0.00201 0.00000 -0.01023 -0.00002 2.52732 D11 0.00230 -0.00290 0.00000 0.00380 0.00010 0.00240 D12 -1.06538 0.00285 0.00001 0.02726 0.00001 -1.06536 D13 0.19139 -0.00043 0.00000 0.01028 0.00001 0.19140 D14 -2.91582 -0.00457 0.00001 0.01967 0.00010 -2.91572 D15 2.77459 0.00413 0.00001 0.03208 -0.00014 2.77445 D16 -0.33262 -0.00002 0.00002 0.04147 -0.00005 -0.33267 D17 -2.24491 0.00604 -0.00003 -0.07221 -0.00013 -2.24504 D18 0.93106 0.00190 -0.00002 -0.06282 -0.00004 0.93102 D19 -0.99197 -0.00779 -0.00006 -0.16088 -0.00017 -0.99213 D20 1.46134 -0.01076 -0.00004 -0.10046 -0.00009 1.46125 D21 -0.24536 0.00183 0.00000 -0.00925 -0.00003 -0.24539 D22 2.86615 0.00543 -0.00001 -0.01742 -0.00011 2.86604 D23 3.12049 -0.01008 -0.00002 -0.04757 0.00000 3.12049 D24 1.04332 -0.00781 -0.00002 -0.05051 -0.00004 1.04328 D25 -1.07190 -0.01085 -0.00003 -0.07081 -0.00004 -1.07194 D26 0.72620 -0.00389 0.00000 -0.00962 0.00000 0.72619 D27 -1.35097 -0.00163 0.00000 -0.01256 -0.00005 -1.35102 D28 2.81700 -0.00467 -0.00001 -0.03285 -0.00005 2.81695 D29 -1.84105 0.00957 0.00001 0.03159 -0.00003 -1.84108 D30 2.36497 0.01184 0.00001 0.02866 -0.00007 2.36490 D31 0.24975 0.00880 0.00000 0.00836 -0.00007 0.24968 D32 1.00349 0.00831 -0.00002 -0.04199 -0.00014 1.00335 D33 -1.79127 0.00169 0.00122 -0.00046 0.00118 -1.79009 D34 -2.83218 0.00368 -0.00002 -0.05773 -0.00016 -2.83234 D35 0.65625 -0.00294 0.00122 -0.01620 0.00116 0.65741 D36 -0.85389 0.00786 -0.00002 -0.05136 -0.00021 -0.85410 D37 2.63454 0.00125 0.00122 -0.00983 0.00111 2.63565 D38 3.05581 -0.00533 -0.00001 -0.03238 -0.00003 3.05578 D39 0.29935 -0.00827 -0.00001 -0.01569 0.00010 0.29945 D40 -1.45968 0.00961 0.00001 0.03055 -0.00012 -1.45981 D41 2.06704 0.00667 0.00002 0.04723 0.00001 2.06705 D42 0.46410 0.00818 0.00000 0.00141 -0.00006 0.46404 D43 -2.29236 0.00524 0.00001 0.01810 0.00007 -2.29229 D44 2.82106 0.00077 0.00000 -0.00041 -0.00002 2.82104 D45 -0.75312 -0.00028 0.00000 0.00726 0.00002 -0.75310 D46 -1.30149 -0.00118 0.00000 -0.01176 -0.00005 -1.30154 D47 1.40751 -0.00224 0.00000 -0.00410 -0.00001 1.40750 D48 0.70266 -0.00153 0.00000 -0.01105 -0.00002 0.70264 D49 -2.87153 -0.00259 0.00000 -0.00338 0.00002 -2.87151 D50 -2.84497 0.00064 0.00000 -0.00578 0.00000 -2.84497 D51 0.66207 -0.00803 0.00000 -0.00870 0.00006 0.66213 D52 -0.14943 -0.00003 0.00000 0.00361 0.00004 -0.14939 D53 -2.92558 -0.00869 0.00000 0.00070 0.00010 -2.92547 D54 0.11393 -0.00413 0.00000 0.01053 0.00007 0.11400 D55 -2.79751 -0.00651 0.00000 0.00206 0.00009 -2.79742 D56 2.88979 0.00401 0.00001 0.01419 0.00002 2.88981 D57 -0.02164 0.00163 0.00000 0.00572 0.00004 -0.02161 D58 2.91434 0.00242 0.00000 -0.00168 -0.00008 2.91426 D59 0.18087 -0.00134 0.00001 0.01486 0.00007 0.18094 D60 -0.45571 0.00434 0.00000 0.00786 -0.00010 -0.45581 D61 3.09401 0.00059 0.00001 0.02440 0.00005 3.09406 Item Value Threshold Converged? Maximum Force 0.032842 0.000450 NO RMS Force 0.008343 0.000300 NO Maximum Displacement 0.001078 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-6.151933D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.164436 -0.422903 -0.272376 2 6 0 0.596152 0.914879 0.087034 3 6 0 -0.755211 0.803093 0.129640 4 6 0 -1.111671 -0.564953 -0.292682 5 8 0 0.091763 -1.283196 -0.325531 6 1 0 1.148813 1.780246 -0.183386 7 1 0 -1.432195 1.564538 -0.103470 8 8 0 2.289566 -0.753116 -0.495538 9 8 0 -2.147458 -1.058460 -0.600024 10 6 0 -1.087406 2.248434 2.271810 11 6 0 0.407438 2.495814 2.440699 12 1 0 -1.228386 1.968797 1.300589 13 1 0 -1.824634 2.899701 2.685972 14 1 0 0.675870 2.822934 3.442552 15 1 0 0.725138 3.278517 1.759799 16 1 0 2.270496 1.394676 1.969115 17 1 0 1.542834 -0.791533 2.691290 18 1 0 -0.836633 -1.283297 2.807058 19 1 0 -2.493029 0.388557 2.191929 20 6 0 1.224711 1.231353 2.171442 21 6 0 0.836136 0.010406 2.654984 22 6 0 -0.507925 -0.269163 2.660178 23 6 0 -1.397908 0.641721 2.227473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497258 0.000000 3 C 2.312948 1.356648 0.000000 4 C 2.280626 2.291451 1.475456 0.000000 5 O 1.376066 2.292630 2.297205 1.401858 0.000000 6 H 2.205001 1.061801 2.162896 3.259094 3.243800 7 H 3.274285 2.138350 1.045201 2.161775 3.237491 8 O 1.193633 2.447294 3.476105 3.412473 2.267207 9 O 3.388204 3.448697 2.436420 1.187797 2.267148 10 C 4.322003 3.063655 2.605427 3.806882 4.539716 11 C 4.056196 2.841603 3.091609 4.375770 4.693889 12 H 3.730957 2.431542 1.718685 2.995334 3.868141 13 H 5.359670 4.068686 3.474804 4.624341 5.498941 14 H 4.957302 3.860897 4.135593 5.350239 5.603564 15 H 4.245377 2.898546 3.313091 4.728511 5.055590 16 H 3.090509 2.564345 3.590061 4.516075 4.145272 17 H 3.010380 3.254258 3.792874 4.000228 3.383570 18 H 3.771931 3.779336 3.395323 3.193752 3.267267 19 H 4.484230 3.775002 2.728532 2.998437 3.976621 20 C 2.951684 2.200000 2.876187 3.841524 3.720403 21 C 2.977410 2.733136 3.088382 3.579627 3.333312 22 C 3.379393 3.040068 2.759439 3.028429 3.209727 23 C 3.734739 2.938090 2.200000 2.808767 3.527358 6 7 8 9 10 6 H 0.000000 7 H 2.591239 0.000000 8 O 2.795832 4.401903 0.000000 9 O 4.370039 2.763745 4.448745 0.000000 10 C 3.353783 2.495705 5.298250 4.506294 0.000000 11 C 2.819131 3.274801 4.766491 5.329761 1.524558 12 H 2.808702 1.475244 4.796964 3.690706 1.020462 13 H 4.281096 3.117315 6.355448 5.154515 1.067326 14 H 3.802407 4.312977 5.558840 6.275254 2.193132 15 H 2.490038 3.326197 4.877299 5.712263 2.146752 16 H 2.457662 4.246691 3.269234 5.668921 3.477935 17 H 3.877249 4.713020 3.273371 4.951995 4.041723 18 H 4.719115 4.115341 4.578357 3.657461 3.580852 19 H 4.565297 2.788755 5.603492 3.163587 2.332659 20 C 2.419145 3.513600 3.490676 4.929076 2.527926 21 C 3.359531 3.894833 3.552635 4.543059 2.975837 22 C 3.876947 3.443034 4.244846 3.733627 2.612455 23 C 3.687041 2.507202 4.791433 3.383368 1.637041 11 12 13 14 15 11 C 0.000000 12 H 2.062405 0.000000 13 H 2.281541 1.772394 0.000000 14 H 1.087554 2.990610 2.613585 0.000000 15 H 1.084980 2.396351 2.739094 1.744029 0.000000 16 H 2.214923 3.608146 4.421434 2.598801 2.445568 17 H 3.486914 4.151281 4.996507 3.792149 4.254599 18 H 3.995449 3.605418 4.299800 4.421838 4.934169 19 H 3.593762 2.211553 2.645122 4.187143 4.346861 20 C 1.529476 2.705530 3.513777 2.109520 2.147069 21 C 2.531196 3.151498 3.927937 2.925109 3.390314 22 C 2.920815 2.715881 3.431630 3.402138 3.862274 23 C 2.596614 1.627570 2.343244 3.245715 3.417417 16 17 18 19 20 16 H 0.000000 17 H 2.414651 0.000000 18 H 4.186638 2.432508 0.000000 19 H 4.873715 4.234403 2.432515 0.000000 20 C 1.077626 2.112702 3.313096 3.812127 0.000000 21 C 2.108082 1.069507 2.120130 3.382420 1.369494 22 C 3.311428 2.116472 1.076146 2.143010 2.343595 23 C 3.753783 3.304135 2.087257 1.124564 2.688668 21 22 23 21 C 0.000000 22 C 1.372839 0.000000 23 C 2.360568 1.344996 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485276 1.151046 -0.212913 2 6 0 0.315422 0.648140 -1.000509 3 6 0 0.305370 -0.706384 -0.925304 4 6 0 1.507446 -1.129256 -0.181553 5 8 0 2.048866 0.039793 0.371072 6 1 0 -0.027242 1.236750 -1.815090 7 1 0 -0.043894 -1.350413 -1.670748 8 8 0 1.912749 2.257535 -0.079836 9 8 0 2.023547 -2.189651 -0.039904 10 6 0 -2.270235 -0.949650 -0.616547 11 6 0 -2.503130 0.556619 -0.651089 12 1 0 -1.359913 -1.113517 -1.047596 13 1 0 -3.037560 -1.652009 -0.855481 14 1 0 -3.462856 0.850286 -0.232211 15 1 0 -2.490999 0.902405 -1.679420 16 1 0 -1.354800 2.362473 -0.080029 17 1 0 -0.493173 1.543675 2.021806 18 1 0 -0.348177 -0.854362 2.403239 19 1 0 -1.043589 -2.439309 0.694007 20 6 0 -1.439893 1.312538 0.147290 21 6 0 -1.018507 0.873898 1.374296 22 6 0 -0.890041 -0.481374 1.551563 23 6 0 -1.194892 -1.333477 0.556576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2492973 0.8536518 0.6539777 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.0379129755 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.15D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000163 0.000016 0.000225 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.507522079 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005227659 0.007541627 0.007169236 2 6 0.023270325 0.005813695 0.004676188 3 6 -0.010892441 -0.044009342 -0.031307256 4 6 0.004872627 -0.001830698 -0.002229251 5 8 -0.002536060 -0.007378149 -0.001429259 6 1 0.001189073 0.005247195 0.001060611 7 1 -0.011699019 0.007850526 -0.009727483 8 8 -0.004221244 0.000434493 0.002283303 9 8 -0.005539956 -0.002517364 0.003120973 10 6 0.007472834 -0.062934694 0.003547631 11 6 0.003190591 0.003898473 0.005257891 12 1 -0.011223766 0.088681977 -0.037771735 13 1 -0.000253264 -0.002467042 0.010789459 14 1 -0.002913077 -0.000563219 0.000363975 15 1 0.000316378 0.000924735 0.001507914 16 1 -0.001445726 0.000309667 0.003500494 17 1 0.002498375 -0.000727967 0.005911141 18 1 0.001957378 0.000293519 0.000004339 19 1 0.032677930 0.006362685 -0.005386991 20 6 0.014305526 0.006563555 -0.007781090 21 6 0.007464940 0.000698141 -0.014547396 22 6 -0.006441638 -0.032954330 0.015466564 23 6 -0.047277447 0.020762518 0.045520741 ------------------------------------------------------------------- Cartesian Forces: Max 0.088681977 RMS 0.019325316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033888036 RMS 0.008677735 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 ITU= 0 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.58059 0.00012 0.00769 0.00994 0.01040 Eigenvalues --- 0.01133 0.01270 0.01469 0.01608 0.01734 Eigenvalues --- 0.02142 0.02199 0.02208 0.02414 0.02664 Eigenvalues --- 0.02834 0.03069 0.04389 0.05433 0.06748 Eigenvalues --- 0.08450 0.09389 0.09917 0.10158 0.13062 Eigenvalues --- 0.13776 0.14087 0.14337 0.14801 0.15162 Eigenvalues --- 0.15593 0.15955 0.18460 0.20079 0.22278 Eigenvalues --- 0.23907 0.24498 0.24974 0.25035 0.25957 Eigenvalues --- 0.27679 0.30541 0.30812 0.32835 0.33283 Eigenvalues --- 0.33846 0.34038 0.34098 0.34979 0.35057 Eigenvalues --- 0.35067 0.35892 0.37592 0.43215 0.45074 Eigenvalues --- 0.49424 0.53217 0.53518 0.57268 1.05445 Eigenvalues --- 1.058631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.82925978D-01 EMin=-5.80588751D-01 I= 1 Eig= -5.81D-01 Dot1= 2.20D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.20D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.31D-03. Skip linear search -- no minimum in search direction. SLEqS3 Cycle: 80 Max:0.815693E-01 RMS: 4788.05 Conv:0.300426E-01 New curvilinear step failed, DQL= 5.39D+00 SP=-1.37D-03. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 79 Max:0.513973E-01 RMS: 2394.02 Conv:0.150213E-01 New curvilinear step failed, DQL= 5.41D+00 SP=-7.74D-03. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 79 Max:0.238337E-01 RMS: 1197.01 Conv:0.751063E-02 New curvilinear step failed, DQL= 5.42D+00 SP=-1.62D-02. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 79 Max:0.128462E-01 RMS: 598.506 Conv:0.375532E-02 New curvilinear step failed, DQL= 5.43D+00 SP=-2.08D-02. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 79 Max:0.641471E-02 RMS: 299.253 Conv:0.187766E-02 New curvilinear step failed, DQL= 5.44D+00 SP=-2.30D-02. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 79 Max:0.321178E-02 RMS: 149.626 Conv:0.938829E-03 New curvilinear step failed, DQL= 5.44D+00 SP=-2.42D-02. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 79 Max:0.160589E-02 RMS: 74.8132 Conv:0.469414E-03 New curvilinear step failed, DQL= 5.44D+00 SP=-2.47D-02. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 125 Max:0.379459E-03 RMS:0.779514E-04 Conv:0.234707E-03 New curvilinear step failed, DQL= 5.44D+00 SP=-2.36D-02. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 112 Max:0.189348E-03 RMS:0.389751E-04 Conv:0.117354E-03 New curvilinear step failed, DQL= 5.44D+00 SP=-2.37D-02. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F SLEqS3 Cycle: 107 Max:0.186867E-03 RMS:0.428620E-04 Conv:0.586768E-04 New curvilinear step failed, DQL= 5.44D+00 SP=-2.48D-02. ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.03267791 RMS(Int)= 0.48152008 XScale= 0.11057902 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00653558 RMS(Int)= 0.48282812 XScale= 0.11033328 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00130712 RMS(Int)= 0.48311044 XScale= 0.11027947 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00026142 RMS(Int)= 0.48316774 XScale= 0.11026853 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00005228 RMS(Int)= 0.48317923 XScale= 0.11026633 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00001046 RMS(Int)= 0.48318153 XScale= 0.11026589 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00000209 RMS(Int)= 0.48318199 XScale= 0.11026580 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.48318207 XScale= 0.11026579 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.05282703 XScale=************ RedQX1 iteration 1 Try 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 XScale= 5.57675687 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82941 -0.00438 0.00000 -0.00519 0.00000 2.82941 R2 2.60039 0.00977 0.00000 -0.00294 0.00000 2.60039 R3 2.25564 -0.00453 0.00000 -0.00800 0.00000 2.25564 R4 2.56369 0.01701 0.00000 -0.00520 0.00000 2.56369 R5 2.00651 0.00463 0.00000 0.00209 0.00000 2.00651 R6 4.15740 -0.00834 0.00000 0.00000 0.00000 4.15740 R7 2.78821 0.00247 0.00000 0.01028 0.00000 2.78821 R8 1.97514 0.02365 0.00000 -0.22488 0.00000 1.97514 R9 3.24784 0.01030 0.00000 0.15977 0.00000 3.24784 R10 4.15740 0.02426 0.00000 0.00000 0.00000 4.15740 R11 2.64913 0.00390 0.00000 -0.00324 0.00000 2.64913 R12 2.24461 0.00507 0.00000 0.00622 0.00000 2.24461 R13 2.78781 0.01307 0.00000 0.02691 0.00000 2.78781 R14 2.88100 0.01034 0.00000 0.02504 0.00000 2.88100 R15 1.92839 0.03389 0.00000 0.04002 0.00000 1.92839 R16 2.01695 0.00286 0.00000 0.00139 0.00000 2.01695 R17 3.09356 -0.00549 0.00000 0.00055 0.00000 3.09356 R18 2.05518 -0.00055 0.00000 0.00028 0.00000 2.05518 R19 2.05032 -0.00019 0.00000 -0.00075 0.00000 2.05032 R20 2.89029 0.00316 0.00000 -0.00562 0.00000 2.89029 R21 2.03642 -0.00201 0.00000 -0.00047 0.00000 2.03642 R22 2.02108 0.00240 0.00000 0.00179 0.00000 2.02108 R23 2.03362 -0.00087 0.00000 0.00049 0.00000 2.03362 R24 2.12512 -0.03308 0.00000 0.01017 0.00000 2.12512 R25 2.58797 0.00921 0.00000 0.00745 0.00000 2.58797 R26 2.59429 0.01855 0.00000 0.03222 0.00000 2.59429 R27 2.54167 0.02738 0.00000 0.03653 0.00000 2.54167 A1 1.84627 0.00318 0.00000 0.00059 0.00000 1.84627 A2 2.27815 -0.00100 0.00000 -0.00028 0.00000 2.27815 A3 2.15869 -0.00217 0.00000 -0.00036 0.00000 2.15869 A4 1.88808 -0.00501 0.00000 0.01118 0.00000 1.88808 A5 2.05952 0.00481 0.00000 -0.00587 0.00000 2.05952 A6 2.20635 0.00109 0.00000 -0.00369 0.00000 2.20635 A7 1.88395 0.00411 0.00000 -0.01560 0.00000 1.88395 A8 2.18726 -0.00008 0.00000 0.05915 0.00000 2.18726 A9 1.81290 -0.01089 0.00000 0.04020 0.00000 1.81290 A10 2.04335 -0.00094 0.00000 -0.03601 0.00000 2.04335 A11 2.43008 0.00581 0.00000 0.00130 0.00000 2.43008 A12 1.84872 -0.00371 0.00000 0.00903 0.00000 1.84872 A13 2.30497 0.00085 0.00000 -0.00475 0.00000 2.30497 A14 2.12899 0.00297 0.00000 -0.00437 0.00000 2.12899 A15 1.92620 0.00183 0.00000 -0.00617 0.00000 1.92620 A16 1.86018 0.00908 0.00000 0.04676 0.00000 1.86018 A17 2.13562 -0.00432 0.00000 -0.00489 0.00000 2.13562 A18 1.92648 -0.00041 0.00000 0.00193 0.00000 1.92648 A19 2.02762 -0.00781 0.00000 -0.05709 0.00000 2.02762 A20 1.24408 0.01558 0.00000 0.06351 0.00000 1.24408 A21 2.06960 -0.00273 0.00000 -0.01917 0.00000 2.06960 A22 1.97454 -0.00395 0.00000 -0.00444 0.00000 1.97454 A23 1.91202 -0.00189 0.00000 -0.00634 0.00000 1.91202 A24 1.95011 0.00789 0.00000 0.02088 0.00000 1.95011 A25 1.86383 0.00123 0.00000 0.00465 0.00000 1.86383 A26 1.85350 -0.00283 0.00000 -0.02461 0.00000 1.85350 A27 1.90652 -0.00068 0.00000 0.00944 0.00000 1.90652 A28 2.49188 -0.02889 0.00000 -0.22829 0.00000 2.49188 A29 3.14159 0.02423 0.00000 0.36210 0.00000 3.14159 A30 2.01121 0.00368 0.00000 0.01317 0.00000 2.01121 A31 2.12150 -0.00586 0.00000 -0.01389 0.00000 2.12150 A32 2.06776 0.00154 0.00000 0.00399 0.00000 2.06776 A33 2.08632 -0.00286 0.00000 -0.00504 0.00000 2.08632 A34 2.08759 -0.00037 0.00000 -0.00094 0.00000 2.08759 A35 2.04955 0.00620 0.00000 0.00952 0.00000 2.04955 A36 2.08457 0.00247 0.00000 -0.00024 0.00000 2.08457 A37 2.07146 0.00595 0.00000 -0.00306 0.00000 2.07146 A38 2.10447 -0.00810 0.00000 0.00626 0.00000 2.10447 A39 1.98943 0.00030 0.00000 0.00965 0.00000 1.98943 A40 2.12995 0.00320 0.00000 -0.01355 0.00000 2.12995 A41 2.09680 -0.00222 0.00000 -0.00171 0.00000 2.09680 D1 -0.07571 0.00167 0.00000 0.00634 0.00000 -0.07571 D2 -2.72717 0.00005 0.00000 0.00431 0.00000 -2.72717 D3 3.05244 0.00156 0.00000 0.00219 0.00000 3.05244 D4 0.40098 -0.00006 0.00000 0.00016 0.00000 0.40098 D5 0.20167 -0.00142 0.00000 -0.00200 0.00000 0.20167 D6 -2.92765 -0.00133 0.00000 0.00179 0.00000 -2.92765 D7 -0.07154 -0.00087 0.00000 -0.00800 0.00000 -0.07154 D8 -2.59646 -0.00580 0.00000 -0.00257 0.00000 -2.59646 D9 2.61897 -0.00002 0.00000 0.02520 0.00000 2.61897 D10 2.52732 0.00202 0.00000 -0.00594 0.00000 2.52732 D11 0.00240 -0.00291 0.00000 -0.00051 0.00000 0.00240 D12 -1.06536 0.00288 0.00000 0.02726 0.00000 -1.06536 D13 0.19140 -0.00044 0.00000 0.00775 0.00000 0.19140 D14 -2.91572 -0.00460 0.00000 0.01108 0.00000 -2.91572 D15 2.77445 0.00417 0.00000 0.04066 0.00000 2.77445 D16 -0.33267 0.00001 0.00000 0.04399 0.00000 -0.33267 D17 -2.24504 0.00608 0.00000 -0.05775 0.00000 -2.24504 D18 0.93102 0.00192 0.00000 -0.05442 0.00000 0.93102 D19 -0.99213 -0.00771 0.00000 -0.15338 0.00000 -0.99213 D20 1.46125 -0.01071 0.00000 -0.10242 0.00000 1.46125 D21 -0.24539 0.00185 0.00000 -0.00408 0.00000 -0.24539 D22 2.86604 0.00546 0.00000 -0.00704 0.00000 2.86604 D23 3.12049 -0.01009 0.00000 -0.05179 0.00000 3.12049 D24 1.04328 -0.00781 0.00000 -0.05046 0.00000 1.04328 D25 -1.07194 -0.01085 0.00000 -0.07175 0.00000 -1.07194 D26 0.72619 -0.00389 0.00000 -0.01181 0.00000 0.72619 D27 -1.35102 -0.00161 0.00000 -0.01049 0.00000 -1.35102 D28 2.81695 -0.00465 0.00000 -0.03177 0.00000 2.81695 D29 -1.84108 0.00957 0.00000 0.03209 0.00000 -1.84108 D30 2.36490 0.01185 0.00000 0.03342 0.00000 2.36490 D31 0.24968 0.00881 0.00000 0.01213 0.00000 0.24968 D32 1.00335 0.00839 0.00000 -0.04400 0.00000 1.00335 D33 -1.79009 0.00169 0.00000 -0.00180 0.00000 -1.79009 D34 -2.83234 0.00374 0.00000 -0.05914 0.00000 -2.83234 D35 0.65741 -0.00296 0.00000 -0.01694 0.00000 0.65741 D36 -0.85410 0.00796 0.00000 -0.04704 0.00000 -0.85410 D37 2.63565 0.00126 0.00000 -0.00484 0.00000 2.63565 D38 3.05578 -0.00533 0.00000 -0.03615 0.00000 3.05578 D39 0.29945 -0.00829 0.00000 -0.02077 0.00000 0.29945 D40 -1.45981 0.00962 0.00000 0.03457 0.00000 -1.45981 D41 2.06705 0.00667 0.00000 0.04995 0.00000 2.06705 D42 0.46404 0.00818 0.00000 0.00094 0.00000 0.46404 D43 -2.29229 0.00523 0.00000 0.01632 0.00000 -2.29229 D44 2.82104 0.00077 0.00000 -0.00123 0.00000 2.82104 D45 -0.75310 -0.00029 0.00000 0.00828 0.00000 -0.75310 D46 -1.30154 -0.00118 0.00000 -0.01046 0.00000 -1.30154 D47 1.40750 -0.00223 0.00000 -0.00096 0.00000 1.40750 D48 0.70264 -0.00154 0.00000 -0.01327 0.00000 0.70264 D49 -2.87151 -0.00260 0.00000 -0.00377 0.00000 -2.87151 D50 -2.84497 0.00062 0.00000 -0.01025 0.00000 -2.84497 D51 0.66213 -0.00805 0.00000 -0.02050 0.00000 0.66213 D52 -0.14939 -0.00004 0.00000 0.00152 0.00000 -0.14939 D53 -2.92547 -0.00872 0.00000 -0.00873 0.00000 -2.92547 D54 0.11400 -0.00414 0.00000 0.00880 0.00000 0.11400 D55 -2.79742 -0.00653 0.00000 -0.00558 0.00000 -2.79742 D56 2.88981 0.00401 0.00000 0.01816 0.00000 2.88981 D57 -0.02161 0.00162 0.00000 0.00379 0.00000 -0.02161 D58 2.91426 0.00242 0.00000 0.00002 0.00000 2.91426 D59 0.18094 -0.00134 0.00000 0.01414 0.00000 0.18094 D60 -0.45581 0.00436 0.00000 0.01464 0.00000 -0.45581 D61 3.09406 0.00060 0.00000 0.02876 0.00000 3.09406 Item Value Threshold Converged? Maximum Force 0.033084 0.000450 NO RMS Force 0.008367 0.000300 NO Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-6.165678D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.164436 -0.422903 -0.272376 2 6 0 0.596152 0.914879 0.087034 3 6 0 -0.755211 0.803093 0.129640 4 6 0 -1.111671 -0.564953 -0.292682 5 8 0 0.091763 -1.283196 -0.325531 6 1 0 1.148813 1.780246 -0.183387 7 1 0 -1.432196 1.564538 -0.103470 8 8 0 2.289566 -0.753116 -0.495538 9 8 0 -2.147457 -1.058460 -0.600024 10 6 0 -1.087406 2.248434 2.271810 11 6 0 0.407438 2.495814 2.440699 12 1 0 -1.228386 1.968797 1.300589 13 1 0 -1.824634 2.899701 2.685972 14 1 0 0.675870 2.822934 3.442552 15 1 0 0.725138 3.278517 1.759799 16 1 0 2.270496 1.394676 1.969115 17 1 0 1.542834 -0.791533 2.691290 18 1 0 -0.836633 -1.283297 2.807058 19 1 0 -2.493029 0.388558 2.191929 20 6 0 1.224711 1.231353 2.171442 21 6 0 0.836136 0.010406 2.654984 22 6 0 -0.507926 -0.269163 2.660178 23 6 0 -1.397909 0.641721 2.227473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497258 0.000000 3 C 2.312948 1.356648 0.000000 4 C 2.280626 2.291451 1.475456 0.000000 5 O 1.376066 2.292630 2.297205 1.401858 0.000000 6 H 2.205001 1.061801 2.162896 3.259094 3.243800 7 H 3.274285 2.138350 1.045201 2.161775 3.237491 8 O 1.193633 2.447294 3.476105 3.412473 2.267207 9 O 3.388204 3.448697 2.436420 1.187797 2.267148 10 C 4.322003 3.063655 2.605427 3.806882 4.539716 11 C 4.056196 2.841603 3.091609 4.375769 4.693889 12 H 3.730957 2.431542 1.718685 2.995334 3.868141 13 H 5.359670 4.068686 3.474804 4.624341 5.498941 14 H 4.957301 3.860897 4.135593 5.350239 5.603564 15 H 4.245377 2.898546 3.313091 4.728511 5.055590 16 H 3.090509 2.564345 3.590061 4.516075 4.145272 17 H 3.010380 3.254258 3.792874 4.000228 3.383570 18 H 3.771931 3.779336 3.395323 3.193752 3.267267 19 H 4.484230 3.775002 2.728532 2.998437 3.976621 20 C 2.951684 2.200000 2.876187 3.841524 3.720403 21 C 2.977410 2.733136 3.088382 3.579627 3.333312 22 C 3.379393 3.040068 2.759439 3.028429 3.209727 23 C 3.734739 2.938090 2.200000 2.808767 3.527358 6 7 8 9 10 6 H 0.000000 7 H 2.591239 0.000000 8 O 2.795832 4.401903 0.000000 9 O 4.370039 2.763745 4.448745 0.000000 10 C 3.353783 2.495705 5.298250 4.506294 0.000000 11 C 2.819131 3.274801 4.766491 5.329761 1.524558 12 H 2.808702 1.475244 4.796965 3.690706 1.020462 13 H 4.281096 3.117315 6.355448 5.154515 1.067326 14 H 3.802407 4.312977 5.558840 6.275254 2.193132 15 H 2.490038 3.326197 4.877299 5.712263 2.146752 16 H 2.457662 4.246691 3.269234 5.668921 3.477935 17 H 3.877250 4.713019 3.273371 4.951994 4.041723 18 H 4.719115 4.115341 4.578357 3.657461 3.580852 19 H 4.565297 2.788755 5.603492 3.163587 2.332659 20 C 2.419145 3.513600 3.490676 4.929076 2.527926 21 C 3.359531 3.894833 3.552635 4.543059 2.975837 22 C 3.876947 3.443034 4.244846 3.733627 2.612455 23 C 3.687041 2.507201 4.791433 3.383368 1.637041 11 12 13 14 15 11 C 0.000000 12 H 2.062405 0.000000 13 H 2.281541 1.772394 0.000000 14 H 1.087554 2.990610 2.613585 0.000000 15 H 1.084980 2.396351 2.739094 1.744029 0.000000 16 H 2.214923 3.608146 4.421434 2.598801 2.445568 17 H 3.486914 4.151281 4.996507 3.792149 4.254599 18 H 3.995449 3.605418 4.299800 4.421838 4.934169 19 H 3.593762 2.211553 2.645122 4.187143 4.346861 20 C 1.529476 2.705530 3.513777 2.109520 2.147069 21 C 2.531196 3.151498 3.927937 2.925109 3.390314 22 C 2.920815 2.715882 3.431630 3.402138 3.862274 23 C 2.596614 1.627570 2.343244 3.245715 3.417417 16 17 18 19 20 16 H 0.000000 17 H 2.414651 0.000000 18 H 4.186638 2.432508 0.000000 19 H 4.873715 4.234403 2.432515 0.000000 20 C 1.077626 2.112702 3.313096 3.812127 0.000000 21 C 2.108082 1.069507 2.120130 3.382420 1.369494 22 C 3.311428 2.116472 1.076146 2.143010 2.343595 23 C 3.753783 3.304135 2.087257 1.124564 2.688668 21 22 23 21 C 0.000000 22 C 1.372839 0.000000 23 C 2.360568 1.344996 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485276 1.151046 -0.212913 2 6 0 0.315422 0.648140 -1.000509 3 6 0 0.305370 -0.706384 -0.925304 4 6 0 1.507446 -1.129256 -0.181553 5 8 0 2.048866 0.039793 0.371072 6 1 0 -0.027242 1.236750 -1.815090 7 1 0 -0.043894 -1.350413 -1.670748 8 8 0 1.912749 2.257535 -0.079836 9 8 0 2.023547 -2.189651 -0.039905 10 6 0 -2.270235 -0.949650 -0.616547 11 6 0 -2.503130 0.556619 -0.651088 12 1 0 -1.359913 -1.113516 -1.047596 13 1 0 -3.037560 -1.652009 -0.855481 14 1 0 -3.462856 0.850287 -0.232210 15 1 0 -2.490999 0.902405 -1.679420 16 1 0 -1.354800 2.362473 -0.080028 17 1 0 -0.493173 1.543675 2.021806 18 1 0 -0.348177 -0.854363 2.403239 19 1 0 -1.043589 -2.439309 0.694007 20 6 0 -1.439893 1.312538 0.147291 21 6 0 -1.018507 0.873898 1.374296 22 6 0 -0.890041 -0.481374 1.551563 23 6 0 -1.194892 -1.333477 0.556576 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2492973 0.8536518 0.6539777 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.0379171207 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.15D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.507522089 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005227659 0.007541636 0.007169234 2 6 0.023270325 0.005813679 0.004676183 3 6 -0.010892421 -0.044009389 -0.031307254 4 6 0.004872623 -0.001830703 -0.002229244 5 8 -0.002536064 -0.007378142 -0.001429261 6 1 0.001189075 0.005247199 0.001060621 7 1 -0.011699051 0.007850567 -0.009727492 8 8 -0.004221243 0.000434488 0.002283310 9 8 -0.005539950 -0.002517355 0.003120960 10 6 0.007472829 -0.062934700 0.003547622 11 6 0.003190585 0.003898474 0.005257884 12 1 -0.011223757 0.088681978 -0.037771726 13 1 -0.000253263 -0.002467040 0.010789460 14 1 -0.002913077 -0.000563219 0.000363976 15 1 0.000316378 0.000924734 0.001507914 16 1 -0.001445725 0.000309668 0.003500493 17 1 0.002498374 -0.000727964 0.005911141 18 1 0.001957380 0.000293519 0.000004338 19 1 0.032677936 0.006362686 -0.005386993 20 6 0.014305517 0.006563549 -0.007781082 21 6 0.007464942 0.000698146 -0.014547390 22 6 -0.006441640 -0.032954315 0.015466561 23 6 -0.047277431 0.020762505 0.045520745 ------------------------------------------------------------------- Cartesian Forces: Max 0.088681978 RMS 0.019325316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033887175 RMS 0.008677644 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 9 ITU= 0 0 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. SLEqS3 Cycle: 691 Max:0.778262E-01 RMS:0.150573E-01 Conv:0.134019E-06 SLEqS3 Cycle: 691 Max:0.778262E-01 RMS:0.150573E-01 Conv:0.134019E-06 Iteration 1 RMS(Cart)= 0.01282960 RMS(Int)= 0.00762970 SLEqS3 Cycle: 691 Max:0.712219E-01 RMS:0.140443E-01 Conv:0.268969E-04 SLEqS3 Cycle: 691 Max:0.685511E-01 RMS:0.119754E-01 Conv:0.268969E-04 New curvilinear step failed, DQL= 5.44D+00 SP=-1.68D-02. ITry= 1 IFail=1 DXMaxC= 4.23D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T SLEqS3 Cycle: 691 Max:0.700436E-01 RMS:0.135515E-01 Conv:0.120617E-06 SLEqS3 Cycle: 691 Max:0.700436E-01 RMS:0.135515E-01 Conv:0.120617E-06 Iteration 1 RMS(Cart)= 0.01154664 RMS(Int)= 0.00686708 SLEqS3 Cycle: 691 Max:0.641259E-01 RMS:0.126464E-01 Conv:0.221143E-04 SLEqS3 Cycle: 691 Max:0.617174E-01 RMS:0.107799E-01 Conv:0.221143E-04 New curvilinear step failed, DQL= 5.44D+00 SP=-1.79D-02. ITry= 2 IFail=1 DXMaxC= 3.81D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T SLEqS3 Cycle: 691 Max:0.622610E-01 RMS:0.120458E-01 Conv:0.107215E-06 SLEqS3 Cycle: 691 Max:0.622610E-01 RMS:0.120458E-01 Conv:0.107215E-06 Iteration 1 RMS(Cart)= 0.01026368 RMS(Int)= 0.00610439 SLEqS3 Cycle: 691 Max:0.570023E-01 RMS:0.112438E-01 Conv:0.177605E-04 SLEqS3 Cycle: 691 Max:0.548725E-01 RMS:0.958398E-02 Conv:0.177605E-04 New curvilinear step failed, DQL= 5.44D+00 SP=-1.89D-02. ITry= 3 IFail=1 DXMaxC= 3.39D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T SLEqS3 Cycle: 691 Max:0.544784E-01 RMS:0.105401E-01 Conv:0.938132E-07 SLEqS3 Cycle: 691 Max:0.544784E-01 RMS:0.105401E-01 Conv:0.938132E-07 Iteration 1 RMS(Cart)= 0.00898072 RMS(Int)= 0.00534163 SLEqS3 Cycle: 30 Max:0.498452E-01 RMS: 2.22233 Conv:0.139159E-04 Iteration 2 RMS(Cart)= 0.00253802 RMS(Int)= 0.00490924 SLEqS3 Cycle: 618 Max:0.394812E-02 RMS:0.861385E-03 Conv:0.164132E-04 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.47896792 SLEqS3 Cycle: 691 Max:0.674698E-04 RMS:0.137000E-04 Conv:0.275379E-08 SLEqS3 Cycle: 691 Max:0.363345E-03 RMS:0.543089E-04 Conv:0.275379E-08 Iteration 1 RMS(Cart)= 0.00046549 RMS(Int)= 0.00007478 SLEqS3 Cycle: 691 Max:0.148910E-04 RMS:0.264561E-05 Conv:0.248452E-09 SLEqS3 Cycle: 691 Max:0.148907E-04 RMS:0.264562E-05 Conv:0.248452E-09 Iteration 2 RMS(Cart)= 0.00005327 RMS(Int)= 0.00007798 SLEqS3 Cycle: 691 Max:0.502977E-05 RMS:0.978595E-06 Conv:0.413559E-10 SLEqS3 Cycle: 691 Max:0.502993E-05 RMS:0.978599E-06 Conv:0.413559E-10 Iteration 3 RMS(Cart)= 0.00000946 RMS(Int)= 0.00007908 SLEqS3 Cycle: 691 Max:0.131634E-05 RMS:0.283270E-06 Conv:0.100603E-10 SLEqS3 Cycle: 691 Max:0.131634E-05 RMS:0.283270E-06 Conv:0.100603E-10 Iteration 4 RMS(Cart)= 0.00000213 RMS(Int)= 0.00007931 SLEqS3 Cycle: 691 Max:0.357788E-06 RMS:0.735133E-07 Conv:0.244497E-11 SLEqS3 Cycle: 691 Max:0.348319E-06 RMS:0.725162E-07 Conv:0.244497E-11 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.00007936 ITry= 4 IFail=0 DXMaxC= 3.66D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82941 -0.00438 0.00000 -0.00666 -0.00434 2.82507 R2 2.60039 0.00977 0.00000 0.01461 0.01011 2.61050 R3 2.25564 -0.00453 0.00000 -0.00684 -0.00492 2.25072 R4 2.56369 0.01701 0.00000 0.02505 0.01782 2.58151 R5 2.00651 0.00463 0.00000 0.00699 0.00492 2.01144 R6 4.15740 -0.00834 0.00000 0.00000 0.00000 4.15740 R7 2.78821 0.00247 0.00000 0.00389 0.00340 2.79161 R8 1.97514 0.02365 0.00000 0.03634 0.02744 2.00258 R9 3.24784 0.01030 0.00000 0.01256 0.00492 3.25276 R10 4.15740 0.02426 0.00000 0.00000 0.00000 4.15740 R11 2.64913 0.00390 0.00000 0.00579 0.00326 2.65238 R12 2.24461 0.00507 0.00000 0.00766 0.00573 2.25034 R13 2.78781 0.01307 0.00000 0.01791 0.00004 2.78785 R14 2.88100 0.01034 0.00000 0.01615 0.00891 2.88991 R15 1.92839 0.03389 0.00000 0.04645 0.00003 1.92842 R16 2.01695 0.00286 0.00000 0.00432 0.00296 2.01992 R17 3.09356 -0.00549 0.00000 -0.00923 -0.00639 3.08717 R18 2.05518 -0.00055 0.00000 -0.00084 -0.00116 2.05402 R19 2.05032 -0.00019 0.00000 -0.00028 0.00008 2.05039 R20 2.89029 0.00316 0.00000 0.00437 0.00400 2.89429 R21 2.03642 -0.00201 0.00000 -0.00304 -0.00225 2.03417 R22 2.02108 0.00240 0.00000 0.00362 0.00238 2.02345 R23 2.03362 -0.00087 0.00000 -0.00132 -0.00092 2.03270 R24 2.12512 -0.03308 0.00000 -0.05000 -0.03475 2.09037 R25 2.58797 0.00921 0.00000 0.01310 0.00966 2.59763 R26 2.59429 0.01855 0.00000 0.02849 0.01920 2.61349 R27 2.54167 0.02738 0.00000 0.04256 0.02771 2.56939 A1 1.84627 0.00318 0.00000 0.00476 0.00372 1.84999 A2 2.27815 -0.00100 0.00000 -0.00150 -0.00105 2.27710 A3 2.15869 -0.00217 0.00000 -0.00327 -0.00267 2.15602 A4 1.88808 -0.00501 0.00000 -0.00723 -0.00506 1.88302 A5 2.05952 0.00481 0.00000 0.00714 0.00535 2.06488 A6 2.20635 0.00109 0.00000 0.00156 0.00056 2.20691 A7 1.88395 0.00411 0.00000 0.00584 0.00330 1.88725 A8 2.18726 -0.00008 0.00000 -0.00020 -0.00666 2.18059 A9 1.81290 -0.01089 0.00000 -0.01404 -0.00718 1.80572 A10 2.04335 -0.00094 0.00000 -0.00174 0.00608 2.04942 A11 2.43008 0.00581 0.00000 0.00685 0.00369 2.43377 A12 1.84872 -0.00371 0.00000 -0.00537 -0.00288 1.84585 A13 2.30497 0.00085 0.00000 0.00118 0.00033 2.30529 A14 2.12899 0.00297 0.00000 0.00436 0.00262 2.13162 A15 1.92620 0.00183 0.00000 0.00248 0.00118 1.92738 A16 1.86018 0.00908 0.00000 0.02062 0.00631 1.86649 A17 2.13562 -0.00432 0.00000 -0.00916 -0.00454 2.13108 A18 1.92648 -0.00041 0.00000 0.00007 0.00046 1.92694 A19 2.02762 -0.00780 0.00000 -0.01296 -0.00267 2.02495 A20 1.24408 0.01558 0.00000 0.01565 0.00773 1.25181 A21 2.06960 -0.00273 0.00000 -0.00132 -0.00111 2.06850 A22 1.97454 -0.00395 0.00000 -0.00699 -0.00433 1.97022 A23 1.91202 -0.00189 0.00000 -0.00200 -0.00109 1.91094 A24 1.95011 0.00789 0.00000 0.01224 0.00637 1.95648 A25 1.86383 0.00123 0.00000 0.00187 0.00114 1.86497 A26 1.85350 -0.00283 0.00000 -0.00376 -0.00047 1.85303 A27 1.90652 -0.00068 0.00000 -0.00174 -0.00182 1.90470 A28 2.49188 -0.02888 0.00000 -0.04592 -0.00897 2.48291 A29 3.14159 0.02423 0.00000 0.03812 0.00000 3.14159 A30 2.01121 0.00368 0.00000 0.00513 0.00266 2.01387 A31 2.12150 -0.00586 0.00000 -0.00802 -0.00414 2.11736 A32 2.06776 0.00154 0.00000 0.00242 0.00132 2.06908 A33 2.08632 -0.00286 0.00000 -0.00405 -0.00271 2.08361 A34 2.08759 -0.00037 0.00000 -0.00020 -0.00039 2.08720 A35 2.04955 0.00620 0.00000 0.00863 0.00573 2.05528 A36 2.08457 0.00247 0.00000 0.00330 0.00331 2.08788 A37 2.07146 0.00595 0.00000 0.00838 0.00657 2.07803 A38 2.10447 -0.00810 0.00000 -0.01094 -0.00978 2.09469 A39 1.98943 0.00030 0.00000 0.00146 -0.00055 1.98888 A40 2.12995 0.00320 0.00000 0.00365 0.00441 2.13436 A41 2.09680 -0.00222 0.00000 -0.00359 -0.00225 2.09455 D1 -0.07571 0.00167 0.00000 0.00279 0.00123 -0.07448 D2 -2.72717 0.00004 0.00000 0.00013 -0.00014 -2.72731 D3 3.05244 0.00156 0.00000 0.00253 0.00119 3.05363 D4 0.40098 -0.00006 0.00000 -0.00013 -0.00018 0.40080 D5 0.20167 -0.00142 0.00000 -0.00209 -0.00087 0.20079 D6 -2.92765 -0.00133 0.00000 -0.00186 -0.00085 -2.92850 D7 -0.07154 -0.00087 0.00000 -0.00181 -0.00069 -0.07223 D8 -2.59646 -0.00580 0.00000 -0.00787 -0.00788 -2.60434 D9 2.61897 -0.00002 0.00000 -0.00107 0.00036 2.61933 D10 2.52732 0.00202 0.00000 0.00280 0.00233 2.52965 D11 0.00240 -0.00291 0.00000 -0.00327 -0.00486 -0.00246 D12 -1.06536 0.00288 0.00000 0.00353 0.00338 -1.06198 D13 0.19140 -0.00044 0.00000 -0.00011 -0.00019 0.19121 D14 -2.91572 -0.00460 0.00000 -0.00624 -0.00287 -2.91860 D15 2.77445 0.00417 0.00000 0.00571 0.00131 2.77576 D16 -0.33267 0.00001 0.00000 -0.00043 -0.00137 -0.33405 D17 -2.24504 0.00608 0.00000 0.00831 0.00312 -2.24192 D18 0.93102 0.00193 0.00000 0.00218 0.00043 0.93145 D19 -0.99213 -0.00771 0.00000 -0.01399 -0.00337 -0.99551 D20 1.46125 -0.01070 0.00000 -0.01772 -0.00423 1.45702 D21 -0.24539 0.00185 0.00000 0.00241 0.00134 -0.24405 D22 2.86604 0.00546 0.00000 0.00773 0.00366 2.86969 D23 3.12049 -0.01009 0.00000 -0.01148 -0.00470 3.11579 D24 1.04328 -0.00781 0.00000 -0.00798 -0.00263 1.04065 D25 -1.07194 -0.01085 0.00000 -0.01246 -0.00378 -1.07571 D26 0.72619 -0.00389 0.00000 -0.00592 -0.00316 0.72303 D27 -1.35102 -0.00161 0.00000 -0.00242 -0.00109 -1.35210 D28 2.81695 -0.00465 0.00000 -0.00689 -0.00224 2.81471 D29 -1.84108 0.00957 0.00000 0.01190 0.00576 -1.83532 D30 2.36490 0.01185 0.00000 0.01540 0.00783 2.37273 D31 0.24968 0.00881 0.00000 0.01092 0.00668 0.25636 D32 1.00335 0.00839 0.00000 0.01384 0.01014 1.01349 D33 -1.79009 0.00169 0.00000 0.00081 -3.14053 1.35257 D34 -2.83234 0.00374 0.00000 0.00932 0.00746 -2.82488 D35 0.65741 -0.00296 0.00000 -0.00372 3.13997 -2.48580 D36 -0.85410 0.00796 0.00000 0.01595 0.00962 -0.84448 D37 2.63565 0.00126 0.00000 0.00291 -3.14105 -0.50540 D38 3.05578 -0.00533 0.00000 -0.00860 -0.00230 3.05348 D39 0.29945 -0.00829 0.00000 -0.01191 -0.00617 0.29329 D40 -1.45981 0.00962 0.00000 0.01895 0.00692 -1.45289 D41 2.06705 0.00667 0.00000 0.01563 0.00305 2.07010 D42 0.46404 0.00818 0.00000 0.01139 0.00755 0.47159 D43 -2.29229 0.00523 0.00000 0.00807 0.00369 -2.28860 D44 2.82104 0.00077 0.00000 0.00203 0.00070 2.82174 D45 -0.75310 -0.00029 0.00000 0.00166 0.00074 -0.75237 D46 -1.30154 -0.00118 0.00000 -0.00164 -0.00106 -1.30260 D47 1.40750 -0.00223 0.00000 -0.00200 -0.00102 1.40648 D48 0.70264 -0.00154 0.00000 -0.00225 -0.00085 0.70179 D49 -2.87151 -0.00260 0.00000 -0.00262 -0.00081 -2.87232 D50 -2.84497 0.00062 0.00000 0.00024 0.00009 -2.84488 D51 0.66213 -0.00805 0.00000 -0.01265 -0.00769 0.65444 D52 -0.14939 -0.00004 0.00000 0.00039 0.00038 -0.14901 D53 -2.92547 -0.00872 0.00000 -0.01250 -0.00739 -2.93286 D54 0.11400 -0.00414 0.00000 -0.00573 -0.00444 0.10956 D55 -2.79742 -0.00653 0.00000 -0.01054 -0.00581 -2.80323 D56 2.88981 0.00401 0.00000 0.00633 0.00284 2.89265 D57 -0.02161 0.00162 0.00000 0.00152 0.00147 -0.02013 D58 2.91426 0.00242 0.00000 0.00352 0.00266 2.91692 D59 0.18094 -0.00134 0.00000 -0.00120 -0.00191 0.17902 D60 -0.45581 0.00436 0.00000 0.00766 0.00361 -0.45219 D61 3.09406 0.00060 0.00000 0.00294 -0.00096 3.09310 Item Value Threshold Converged? Maximum Force 0.033084 0.000450 NO RMS Force 0.008367 0.000300 NO Maximum Displacement 0.036626 0.001800 NO RMS Displacement 0.010172 0.001200 NO Predicted change in Energy=-7.745481D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.159873 -0.425244 -0.262021 2 6 0 0.596866 0.913873 0.091099 3 6 0 -0.764159 0.801329 0.124400 4 6 0 -1.122743 -0.567697 -0.299242 5 8 0 0.082130 -1.287246 -0.323101 6 1 0 1.153302 1.781432 -0.174756 7 1 0 -1.443452 1.579324 -0.112858 8 8 0 2.282758 -0.759648 -0.476157 9 8 0 -2.161061 -1.060515 -0.610854 10 6 0 -1.090283 2.247138 2.265804 11 6 0 0.408405 2.495989 2.440990 12 1 0 -1.234689 1.974078 1.293199 13 1 0 -1.827029 2.898784 2.684249 14 1 0 0.668524 2.819954 3.445393 15 1 0 0.726252 3.282529 1.764529 16 1 0 2.281972 1.404837 1.974878 17 1 0 1.560455 -0.789837 2.690319 18 1 0 -0.829407 -1.295647 2.807029 19 1 0 -2.477776 0.395470 2.187873 20 6 0 1.237028 1.236511 2.171026 21 6 0 0.848318 0.008867 2.651994 22 6 0 -0.503948 -0.280962 2.660288 23 6 0 -1.400439 0.643724 2.224473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494960 0.000000 3 C 2.314240 1.366076 0.000000 4 C 2.287360 2.303143 1.477257 0.000000 5 O 1.381415 2.298138 2.297522 1.403581 0.000000 6 H 2.208411 1.064406 2.174110 3.273268 3.253644 7 H 3.289049 2.155764 1.059719 2.178828 3.254047 8 O 1.191028 2.442270 3.475776 3.415491 2.268159 9 O 3.399097 3.463684 2.440983 1.190830 2.272909 10 C 4.312161 3.058335 2.604291 3.808387 4.535290 11 C 4.050256 2.839119 3.100543 4.386280 4.696756 12 H 3.729529 2.433860 1.721287 3.001503 3.870746 13 H 5.352687 4.066887 3.475894 4.627497 5.496535 14 H 4.951530 3.858700 4.142031 5.357901 5.604863 15 H 4.247648 2.903040 3.326815 4.743645 5.065168 16 H 3.100326 2.574734 3.614887 4.544733 4.167412 17 H 3.001617 3.253779 3.810457 4.023229 3.393164 18 H 3.759508 3.780543 3.405593 3.203884 3.260167 19 H 4.461843 3.757476 2.712771 2.991579 3.961016 20 C 2.947389 2.200000 2.895309 3.863407 3.731462 21 C 2.962601 2.727718 3.101098 3.595455 3.334388 22 C 3.365859 3.039762 2.769439 3.037094 3.202609 23 C 3.725661 2.934875 2.200000 2.813146 3.523747 6 7 8 9 10 6 H 0.000000 7 H 2.605342 0.000000 8 O 2.797070 4.414455 0.000000 9 O 4.387693 2.780596 4.456028 0.000000 10 C 3.347669 2.495744 5.285500 4.512460 0.000000 11 C 2.812044 3.285086 4.756271 5.344589 1.529276 12 H 2.809716 1.475266 4.793361 3.700316 1.020478 13 H 4.278406 3.116395 6.345284 5.161912 1.068893 14 H 3.797238 4.319810 5.549581 6.286313 2.193844 15 H 2.489274 3.336631 4.876737 5.730711 2.150143 16 H 2.456959 4.274094 3.269949 5.701273 3.488011 17 H 3.871157 4.742803 3.247954 4.982037 4.053374 18 H 4.721291 4.143459 4.555455 3.675665 3.593369 19 H 4.548366 2.786522 5.576202 3.170659 2.315142 20 C 2.409698 3.538166 3.476460 4.956026 2.539041 21 C 3.350450 3.919560 3.526125 4.565754 2.986164 22 C 3.877812 3.468958 4.222813 3.748879 2.625014 23 C 3.684057 2.517998 4.777949 3.394415 1.633659 11 12 13 14 15 11 C 0.000000 12 H 2.071129 0.000000 13 H 2.284422 1.772277 0.000000 14 H 1.086941 2.994940 2.610237 0.000000 15 H 1.085022 2.404057 2.740874 1.744309 0.000000 16 H 2.217685 3.627069 4.429331 2.601573 2.447496 17 H 3.490850 4.171810 5.008094 3.794241 4.258772 18 H 4.005329 3.625884 4.313186 4.426000 4.946370 19 H 3.578587 2.199479 2.633713 4.166375 4.333604 20 C 1.531594 2.724697 3.523492 2.110568 2.147631 21 C 2.534525 3.169747 3.938292 2.926434 3.394018 22 C 2.931201 2.736443 3.444112 3.406870 3.874822 23 C 2.598015 1.632355 2.340656 3.241486 3.420184 16 17 18 19 20 16 H 0.000000 17 H 2.418478 0.000000 18 H 4.203066 2.445589 0.000000 19 H 4.870256 4.238480 2.441383 0.000000 20 C 1.076437 2.116685 3.329636 3.808858 0.000000 21 C 2.112483 1.070764 2.130857 3.380498 1.374604 22 C 3.327621 2.126409 1.075658 2.139329 2.360742 23 C 3.768521 3.322500 2.103951 1.106175 2.703791 21 22 23 21 C 0.000000 22 C 1.383001 0.000000 23 C 2.375442 1.359660 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.461123 1.167634 -0.220004 2 6 0 0.300505 0.646558 -1.005085 3 6 0 0.317039 -0.716983 -0.923562 4 6 0 1.528404 -1.118375 -0.179407 5 8 0 2.048770 0.064524 0.368321 6 1 0 -0.057255 1.226855 -1.822534 7 1 0 -0.032783 -1.374336 -1.677563 8 8 0 1.869173 2.278866 -0.088825 9 8 0 2.062477 -2.172619 -0.033076 10 6 0 -2.253685 -0.987693 -0.606654 11 6 0 -2.513525 0.518698 -0.650851 12 1 0 -1.345587 -1.145787 -1.044536 13 1 0 -3.015069 -1.702385 -0.834785 14 1 0 -3.476294 0.794142 -0.228186 15 1 0 -2.514703 0.855722 -1.682203 16 1 0 -1.399827 2.356414 -0.102579 17 1 0 -0.510700 1.574474 2.006226 18 1 0 -0.322616 -0.828584 2.419558 19 1 0 -1.009299 -2.429787 0.709306 20 6 0 -1.461557 1.308110 0.133988 21 6 0 -1.024618 0.886065 1.367073 22 6 0 -0.872360 -0.474112 1.565642 23 6 0 -1.174532 -1.345383 0.566515 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2431794 0.8537567 0.6529786 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.7459034319 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.24D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.003812 -0.000916 -0.006771 Ang= 0.90 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.512422187 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0016 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 -0.000324322 0.006931773 0.006796852 2 6 0.015437489 0.005957668 0.004883813 3 6 -0.010743855 -0.034143610 -0.031038625 4 6 0.003592580 -0.002374370 -0.003197117 5 8 -0.002235012 -0.004882286 -0.001190363 6 1 -0.000195777 0.003186570 0.000466970 7 1 -0.004111207 -0.001563715 -0.007722101 8 8 0.000183763 -0.001333049 0.001380284 9 8 -0.000071962 -0.000206637 0.004581790 10 6 0.009569723 -0.062169311 0.005250547 11 6 0.001982704 0.003460794 0.004392419 12 1 -0.010487489 0.088276592 -0.036964908 13 1 0.000632788 -0.003037528 0.010569400 14 1 -0.002766905 -0.000326987 0.000631473 15 1 0.000204389 0.000941726 0.001588186 16 1 -0.000865659 0.000267918 0.002951012 17 1 0.001595886 -0.000245150 0.005714000 18 1 0.001681149 0.000607459 -0.000144667 19 1 0.022210342 0.003659146 -0.005562412 20 6 0.006624031 0.002579985 -0.007262602 21 6 -0.000989371 0.000222845 -0.014500329 22 6 -0.003750371 -0.017607511 0.010642746 23 6 -0.027172913 0.011797682 0.047733632 ------------------------------------------------------------------- Cartesian Forces: Max 0.088276592 RMS 0.017330909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032989293 RMS 0.007259089 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 12 ITU= 0 0 0 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -4.19955 -0.00042 0.00703 0.00876 0.00996 Eigenvalues --- 0.01077 0.01134 0.01445 0.01584 0.01731 Eigenvalues --- 0.01895 0.02199 0.02203 0.02367 0.02618 Eigenvalues --- 0.02793 0.02955 0.04330 0.05312 0.05436 Eigenvalues --- 0.06898 0.08720 0.09442 0.10166 0.12740 Eigenvalues --- 0.13089 0.13905 0.14192 0.14563 0.15152 Eigenvalues --- 0.15526 0.15742 0.18399 0.19940 0.20197 Eigenvalues --- 0.22263 0.23910 0.24456 0.24977 0.25033 Eigenvalues --- 0.27473 0.28506 0.30249 0.32657 0.33277 Eigenvalues --- 0.33646 0.33961 0.34055 0.34311 0.35012 Eigenvalues --- 0.35064 0.35086 0.36033 0.42720 0.43205 Eigenvalues --- 0.45486 0.50508 0.53468 0.54710 1.03437 Eigenvalues --- 1.057811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.19958209D+00 EMin=-4.19955340D+00 I= 1 Eig= -4.20D+00 Dot1= -6.58D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -4.24D-04 Dot1= 9.28D-05 I= 2 Stepn= 3.00D-01 RXN= 6.71D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 6.68D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.00D-03. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00216521 RMS(Int)= 0.04628355 Iteration 2 RMS(Cart)= 0.11226301 RMS(Int)= 0.01355671 Iteration 3 RMS(Cart)= 0.02098136 RMS(Int)= 0.00782001 Iteration 4 RMS(Cart)= 0.00277268 RMS(Int)= 0.00776247 Iteration 5 RMS(Cart)= 0.00017653 RMS(Int)= 0.00776237 Iteration 6 RMS(Cart)= 0.00001027 RMS(Int)= 0.00776237 Iteration 7 RMS(Cart)= 0.00000108 RMS(Int)= 0.00776237 Iteration 8 RMS(Cart)= 0.00000009 RMS(Int)= 0.00776237 Iteration 1 RMS(Cart)= 0.00154914 RMS(Int)= 0.00025782 Iteration 2 RMS(Cart)= 0.00019937 RMS(Int)= 0.00027270 Iteration 3 RMS(Cart)= 0.00003951 RMS(Int)= 0.00027835 Iteration 4 RMS(Cart)= 0.00000807 RMS(Int)= 0.00027957 Iteration 5 RMS(Cart)= 0.00000164 RMS(Int)= 0.00027982 Iteration 6 RMS(Cart)= 0.00000033 RMS(Int)= 0.00027987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82507 -0.00350 0.00000 0.01010 0.01023 2.83530 R2 2.61050 0.00606 0.00000 -0.04699 -0.04735 2.56314 R3 2.25072 0.00030 0.00000 0.04715 0.04715 2.29787 R4 2.58151 0.00917 0.00000 -0.09526 -0.09360 2.48791 R5 2.01144 0.00238 0.00000 -0.02532 -0.02532 1.98612 R6 4.15740 -0.00913 0.00000 0.00000 0.00000 4.15740 R7 2.79161 0.00025 0.00000 -0.02408 -0.02461 2.76700 R8 2.00258 0.01246 0.00000 -0.24764 -0.22049 1.78209 R9 3.25276 0.01053 0.00000 0.10434 0.08120 3.33396 R10 4.15740 0.02391 0.00000 0.00000 0.00000 4.15740 R11 2.65238 0.00165 0.00000 -0.02627 -0.02556 2.62682 R12 2.25034 -0.00105 0.00000 -0.06067 -0.06067 2.18967 R13 2.78785 0.01212 0.00000 0.02190 0.02736 2.81521 R14 2.88991 0.00505 0.00000 -0.04972 -0.05205 2.83787 R15 1.92842 0.03299 0.00000 0.05291 0.04550 1.97392 R16 2.01992 0.00185 0.00000 -0.01209 -0.01209 2.00782 R17 3.08717 -0.00551 0.00000 0.00378 0.00424 3.09140 R18 2.05402 -0.00018 0.00000 0.00421 0.00421 2.05823 R19 2.05039 -0.00025 0.00000 -0.00046 -0.00046 2.04993 R20 2.89429 0.00116 0.00000 -0.02734 -0.02596 2.86833 R21 2.03417 -0.00134 0.00000 0.00807 0.00807 2.04224 R22 2.02345 0.00145 0.00000 -0.01130 -0.01130 2.01215 R23 2.03270 -0.00110 0.00000 -0.00216 -0.00216 2.03054 R24 2.09037 -0.02227 0.00000 0.12104 0.12104 2.21141 R25 2.59763 0.00463 0.00000 -0.04957 -0.04862 2.54900 R26 2.61349 0.00598 0.00000 -0.13646 -0.13740 2.47610 R27 2.56939 0.01171 0.00000 -0.17306 -0.17484 2.39455 A1 1.84999 0.00208 0.00000 -0.01434 -0.01431 1.83567 A2 2.27710 0.00005 0.00000 0.01275 0.01270 2.28980 A3 2.15602 -0.00213 0.00000 0.00151 0.00147 2.15749 A4 1.88302 -0.00336 0.00000 0.02568 0.02496 1.90798 A5 2.06488 0.00382 0.00000 -0.01660 -0.01848 2.04640 A6 2.20691 0.00028 0.00000 -0.01129 -0.01026 2.19665 A7 1.88725 0.00308 0.00000 -0.02016 -0.01904 1.86820 A8 2.18059 0.00016 0.00000 0.04406 0.07509 2.25568 A9 1.80572 -0.00868 0.00000 0.04531 0.02800 1.83372 A10 2.04942 -0.00099 0.00000 -0.02885 -0.05355 1.99587 A11 2.43377 0.00487 0.00000 -0.00851 0.01095 2.44472 A12 1.84585 -0.00231 0.00000 0.02151 0.02025 1.86610 A13 2.30529 0.00050 0.00000 -0.00626 -0.00569 2.29961 A14 2.13162 0.00192 0.00000 -0.01516 -0.01439 2.11723 A15 1.92738 0.00076 0.00000 -0.01518 -0.01366 1.91372 A16 1.86649 0.00798 0.00000 0.01909 0.00557 1.87205 A17 2.13108 -0.00364 0.00000 0.00413 0.00749 2.13857 A18 1.92694 -0.00090 0.00000 -0.00551 -0.00641 1.92054 A19 2.02495 -0.00694 0.00000 -0.02734 -0.01901 2.00594 A20 1.25181 0.01487 0.00000 0.03077 0.03245 1.28426 A21 2.06850 -0.00279 0.00000 -0.00971 -0.01067 2.05782 A22 1.97022 -0.00290 0.00000 0.01064 0.01174 1.98196 A23 1.91094 -0.00081 0.00000 0.00928 0.00932 1.92026 A24 1.95648 0.00373 0.00000 -0.03768 -0.03979 1.91669 A25 1.86497 0.00062 0.00000 -0.00529 -0.00572 1.85925 A26 1.85303 -0.00147 0.00000 0.00155 0.00349 1.85652 A27 1.90470 0.00079 0.00000 0.02342 0.02289 1.92759 A28 2.48291 -0.02822 0.00000 -0.13045 -0.11031 2.37259 A29 3.14159 -0.02776 0.00000 -0.25481 -0.24199 2.89960 A30 2.01387 0.00271 0.00000 -0.00562 -0.00603 2.00785 A31 2.11736 -0.00441 0.00000 0.00874 0.00864 2.12600 A32 2.06908 0.00100 0.00000 -0.00524 -0.00537 2.06371 A33 2.08361 -0.00205 0.00000 0.00869 0.00860 2.09221 A34 2.08720 -0.00083 0.00000 -0.00338 -0.00394 2.08327 A35 2.05528 0.00544 0.00000 -0.00751 -0.00723 2.04806 A36 2.08788 0.00148 0.00000 -0.01438 -0.01387 2.07401 A37 2.07803 0.00427 0.00000 -0.02576 -0.02459 2.05344 A38 2.09469 -0.00557 0.00000 0.03979 0.03757 2.13225 A39 1.98888 0.00001 0.00000 0.00404 0.00176 1.99064 A40 2.13436 0.00381 0.00000 -0.00187 0.00054 2.13490 A41 2.09455 -0.00267 0.00000 -0.00267 -0.00224 2.09231 D1 -0.07448 0.00169 0.00000 0.00485 0.00542 -0.06906 D2 -2.72731 0.00050 0.00000 0.01109 0.01412 -2.71318 D3 3.05363 0.00148 0.00000 -0.00233 -0.00369 3.04994 D4 0.40080 0.00029 0.00000 0.00391 0.00502 0.40582 D5 0.20079 -0.00134 0.00000 0.00008 -0.00188 0.19891 D6 -2.92850 -0.00117 0.00000 0.00651 0.00623 -2.92227 D7 -0.07223 -0.00119 0.00000 -0.01010 -0.00888 -0.08111 D8 -2.60434 -0.00466 0.00000 0.01209 0.01296 -2.59138 D9 2.61933 -0.00037 0.00000 0.00795 0.02120 2.64053 D10 2.52965 0.00126 0.00000 -0.01749 -0.02006 2.50959 D11 -0.00246 -0.00221 0.00000 0.00469 0.00177 -0.00069 D12 -1.06198 0.00208 0.00000 0.00055 0.01002 -1.05196 D13 0.19121 0.00016 0.00000 0.01341 0.01086 0.20207 D14 -2.91860 -0.00393 0.00000 0.01002 0.00366 -2.91494 D15 2.77576 0.00365 0.00000 0.02212 0.04226 2.81802 D16 -0.33405 -0.00045 0.00000 0.01872 0.03506 -0.29899 D17 -2.24192 0.00536 0.00000 -0.03640 -0.03721 -2.27914 D18 0.93145 0.00126 0.00000 -0.03980 -0.04441 0.88704 D19 -0.99551 -0.01004 0.00000 -0.11076 -0.13574 -1.13124 D20 1.45702 -0.01249 0.00000 -0.07724 -0.09941 1.35761 D21 -0.24405 0.00126 0.00000 -0.01078 -0.00795 -0.25199 D22 2.86969 0.00483 0.00000 -0.00769 -0.00156 2.86814 D23 3.11579 -0.00912 0.00000 -0.01787 -0.01631 3.09947 D24 1.04065 -0.00750 0.00000 -0.02427 -0.02313 1.01752 D25 -1.07571 -0.01040 0.00000 -0.03542 -0.03201 -1.10773 D26 0.72303 -0.00369 0.00000 -0.00183 -0.00068 0.72235 D27 -1.35210 -0.00207 0.00000 -0.00823 -0.00750 -1.35961 D28 2.81471 -0.00497 0.00000 -0.01938 -0.01638 2.79833 D29 -1.83532 0.00936 0.00000 0.02034 0.01931 -1.81601 D30 2.37273 0.01098 0.00000 0.01394 0.01249 2.38522 D31 0.25636 0.00807 0.00000 0.00279 0.00361 0.25997 D32 1.01349 0.00633 0.00000 -0.01621 -0.00320 1.01029 D33 1.35257 0.00141 0.00000 0.15193 0.14200 1.49458 D34 -2.82488 0.00237 0.00000 -0.01732 -0.00552 -2.83039 D35 -2.48580 -0.00255 0.00000 0.15082 0.13969 -2.34611 D36 -0.84448 0.00605 0.00000 -0.01221 -0.00244 -0.84692 D37 -0.50540 0.00113 0.00000 0.15594 0.14276 -0.36263 D38 3.05348 -0.00504 0.00000 -0.01139 -0.00744 3.04604 D39 0.29329 -0.00757 0.00000 -0.00952 -0.00712 0.28617 D40 -1.45289 0.00858 0.00000 0.02058 0.01020 -1.44269 D41 2.07010 0.00605 0.00000 0.02245 0.01052 2.08062 D42 0.47159 0.00783 0.00000 0.00474 0.00475 0.47634 D43 -2.28860 0.00530 0.00000 0.00660 0.00507 -2.28353 D44 2.82174 0.00102 0.00000 0.00492 0.00377 2.82551 D45 -0.75237 -0.00036 0.00000 -0.00184 -0.00455 -0.75691 D46 -1.30260 -0.00128 0.00000 -0.00412 -0.00353 -1.30612 D47 1.40648 -0.00267 0.00000 -0.01088 -0.01184 1.39464 D48 0.70179 -0.00095 0.00000 0.00177 0.00286 0.70465 D49 -2.87232 -0.00233 0.00000 -0.00499 -0.00546 -2.87778 D50 -2.84488 0.00137 0.00000 0.00765 0.00905 -2.83584 D51 0.65444 -0.00617 0.00000 0.01504 0.01759 0.67203 D52 -0.14901 0.00030 0.00000 0.00074 0.00047 -0.14853 D53 -2.93286 -0.00725 0.00000 0.00813 0.00901 -2.92385 D54 0.10956 -0.00381 0.00000 0.00281 0.00197 0.11153 D55 -2.80323 -0.00528 0.00000 0.00796 0.00983 -2.79340 D56 2.89265 0.00350 0.00000 -0.00205 -0.00386 2.88879 D57 -0.02013 0.00202 0.00000 0.00310 0.00399 -0.01614 D58 2.91692 0.00204 0.00000 0.00205 0.00135 2.91827 D59 0.17902 -0.00132 0.00000 0.00261 0.00081 0.17983 D60 -0.45219 0.00315 0.00000 -0.00165 -0.00514 -0.45733 D61 3.09310 -0.00021 0.00000 -0.00109 -0.00568 3.08741 Item Value Threshold Converged? Maximum Force 0.029910 0.000450 NO RMS Force 0.006862 0.000300 NO Maximum Displacement 0.453139 0.001800 NO RMS Displacement 0.127410 0.001200 NO Predicted change in Energy=-5.618442D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242073 -0.327217 -0.302992 2 6 0 0.583239 0.982392 0.016364 3 6 0 -0.712025 0.794915 0.159323 4 6 0 -0.981196 -0.607018 -0.166421 5 8 0 0.249516 -1.249308 -0.237565 6 1 0 1.042458 1.854016 -0.349704 7 1 0 -1.424518 1.382348 -0.031994 8 8 0 2.392290 -0.595625 -0.592066 9 8 0 -1.969853 -1.175632 -0.371063 10 6 0 -1.052191 2.276247 2.290569 11 6 0 0.430212 2.462336 2.442412 12 1 0 -1.234595 2.046006 1.288167 13 1 0 -1.759013 2.933362 2.734973 14 1 0 0.732123 2.749036 3.448864 15 1 0 0.775445 3.249515 1.780665 16 1 0 2.200516 1.257567 1.918008 17 1 0 1.346433 -0.868988 2.613442 18 1 0 -0.977703 -1.207039 2.756002 19 1 0 -2.562533 0.453920 2.225222 20 6 0 1.146478 1.159745 2.135635 21 6 0 0.697720 -0.024748 2.599373 22 6 0 -0.599157 -0.210602 2.620363 23 6 0 -1.414819 0.681816 2.240978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500375 0.000000 3 C 2.300308 1.316547 0.000000 4 C 2.244964 2.237653 1.464233 0.000000 5 O 1.356356 2.270756 2.293671 1.390054 0.000000 6 H 2.190846 1.051007 2.111638 3.191466 3.204988 7 H 3.179113 2.047778 0.943041 2.042591 3.125741 8 O 1.215979 2.476487 3.483527 3.400251 2.268139 9 O 3.322787 3.365331 2.397185 1.158725 2.224601 10 C 4.332232 3.085564 2.617684 3.788807 4.529397 11 C 3.997245 2.845937 3.049179 4.268374 4.581618 12 H 3.781252 2.460342 1.764256 3.036211 3.922950 13 H 5.372814 4.084516 3.507579 4.642993 5.510435 14 H 4.878504 3.863321 4.089649 5.221957 5.459800 15 H 4.165619 2.879158 3.296419 4.663666 4.958756 16 H 2.891885 2.511485 3.433645 4.236132 3.838922 17 H 2.968164 3.279464 3.609505 3.635124 3.078329 18 H 3.880585 3.838719 3.289551 2.983386 3.235629 19 H 4.634335 3.879976 2.794386 3.057150 4.107787 20 C 2.857813 2.200000 2.737324 3.598320 3.498593 21 C 2.968423 2.774775 2.934804 3.287463 3.122283 22 C 3.456838 3.098726 2.660924 2.840645 3.157040 23 C 3.814317 3.005244 2.200000 2.764904 3.555619 6 7 8 9 10 6 H 0.000000 7 H 2.531675 0.000000 8 O 2.807406 4.335214 0.000000 9 O 4.272381 2.637351 4.406080 0.000000 10 C 3.396598 2.516344 5.331199 4.454420 0.000000 11 C 2.922466 3.275528 4.733807 5.187559 1.501734 12 H 2.811486 1.489745 4.864955 3.697648 1.044553 13 H 4.304470 3.189615 6.384063 5.155167 1.062493 14 H 3.914906 4.316863 5.502002 6.107007 2.179209 15 H 2.560701 3.407622 4.798869 5.634583 2.132488 16 H 2.615219 4.118125 3.125951 5.343434 3.428792 17 H 4.035764 4.443537 3.382872 4.472030 3.968646 18 H 4.805884 3.831121 4.789596 3.280836 3.515033 19 H 4.646124 2.692969 5.795595 3.122083 2.367758 20 C 2.582584 3.370191 3.474726 4.631311 2.470775 21 C 3.513639 3.661681 3.658244 4.154993 2.907255 22 C 3.972259 3.202141 4.406438 3.429099 2.549200 23 C 3.758178 2.378496 4.914476 3.252835 1.635900 11 12 13 14 15 11 C 0.000000 12 H 2.068138 0.000000 13 H 2.258355 1.776418 0.000000 14 H 1.089170 3.005135 2.597955 0.000000 15 H 1.084779 2.394003 2.726560 1.742195 0.000000 16 H 2.204641 3.580269 4.376482 2.593102 2.453069 17 H 3.459253 4.112816 4.910849 3.763695 4.240473 18 H 3.942699 3.578105 4.213527 4.365099 4.887298 19 H 3.610738 2.275133 2.655772 4.197572 4.376651 20 C 1.517857 2.678277 3.456414 2.102880 2.151931 21 C 2.506349 3.121078 3.847641 2.901154 3.375963 22 C 2.869819 2.696443 3.353045 3.349354 3.816678 23 C 2.571958 1.673722 2.330657 3.215858 3.406203 16 17 18 19 20 16 H 0.000000 17 H 2.394854 0.000000 18 H 4.108235 2.352915 0.000000 19 H 4.840130 4.144974 2.356309 0.000000 20 C 1.080707 2.093810 3.240164 3.776635 0.000000 21 C 2.089734 1.064785 2.056547 3.316377 1.348874 22 C 3.238363 2.053982 1.074515 2.110111 2.271575 23 C 3.675112 3.188767 2.006014 1.170227 2.607634 21 22 23 21 C 0.000000 22 C 1.310295 0.000000 23 C 2.256214 1.267141 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.616047 1.020144 -0.171778 2 6 0 0.419259 0.695836 -1.016555 3 6 0 0.206886 -0.603209 -0.990563 4 6 0 1.305477 -1.202464 -0.230319 5 8 0 1.987649 -0.159406 0.385246 6 1 0 0.210651 1.337780 -1.822164 7 1 0 -0.153830 -1.162199 -1.658948 8 8 0 2.205515 2.067428 0.013499 9 8 0 1.651113 -2.301885 -0.110106 10 6 0 -2.393755 -0.532185 -0.700927 11 6 0 -2.367220 0.955742 -0.499502 12 1 0 -1.531037 -0.788621 -1.231068 13 1 0 -3.271682 -1.053380 -0.995021 14 1 0 -3.248409 1.341670 0.011241 15 1 0 -2.321236 1.459684 -1.459019 16 1 0 -0.890766 2.379531 0.308799 17 1 0 -0.188020 1.067147 2.184731 18 1 0 -0.483177 -1.267013 2.156551 19 1 0 -1.435449 -2.429741 0.341769 20 6 0 -1.174267 1.337818 0.357686 21 6 0 -0.834984 0.634932 1.457822 22 6 0 -0.957874 -0.668349 1.401008 23 6 0 -1.393112 -1.260593 0.368795 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2920461 0.8789026 0.6758763 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 834.5202191108 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.61D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996029 -0.057859 -0.001999 0.067637 Ang= -10.22 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.467183944 A.U. after 16 cycles NFock= 16 Conv=0.27D-08 -V/T= 1.9995 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 0.045058831 0.002857934 -0.004553323 2 6 0.054680333 0.006566499 0.003746106 3 6 0.034478066 -0.125772959 -0.019212184 4 6 0.036097570 0.015590145 0.009119437 5 8 0.002712702 -0.015767043 -0.000603108 6 1 0.008996357 0.015699847 0.007322541 7 1 -0.100120202 0.087996866 -0.032502752 8 8 -0.038871304 0.012471489 0.012413172 9 8 -0.062474524 -0.033481011 -0.009133744 10 6 -0.012860492 -0.068344227 -0.024567257 11 6 0.009320959 0.007584559 0.005746045 12 1 -0.006882256 0.089679840 -0.017454550 13 1 -0.003067394 -0.000043575 0.012159999 14 1 -0.003595645 -0.001237835 -0.000204654 15 1 0.001181326 -0.000127138 0.001119339 16 1 -0.002633307 0.000705822 0.005243031 17 1 0.006885531 -0.002645856 0.005521303 18 1 0.001524929 -0.003559139 0.001482417 19 1 0.053066464 0.011769489 -0.007774223 20 6 0.049009746 0.022030487 -0.006143438 21 6 0.085593212 0.000860044 -0.008878591 22 6 -0.019341111 -0.122425045 0.046238970 23 6 -0.138759794 0.099590806 0.020915464 ------------------------------------------------------------------- Cartesian Forces: Max 0.138759794 RMS 0.042610595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.142158732 RMS 0.025163627 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 12 ITU= 0 0 0 0 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.09099 0.00799 0.00994 0.01028 0.01119 Eigenvalues --- 0.01193 0.01475 0.01615 0.01732 0.02086 Eigenvalues --- 0.02209 0.02248 0.02410 0.02721 0.02818 Eigenvalues --- 0.02930 0.04470 0.05457 0.06761 0.07184 Eigenvalues --- 0.08556 0.09142 0.09873 0.11746 0.12266 Eigenvalues --- 0.13342 0.14149 0.14508 0.15124 0.15404 Eigenvalues --- 0.15849 0.17019 0.19088 0.19971 0.21400 Eigenvalues --- 0.22855 0.23942 0.24772 0.24988 0.25029 Eigenvalues --- 0.27733 0.30206 0.31982 0.33163 0.33287 Eigenvalues --- 0.33762 0.34041 0.34096 0.34979 0.35049 Eigenvalues --- 0.35067 0.35983 0.41356 0.43217 0.45062 Eigenvalues --- 0.49956 0.53157 0.53822 0.70453 1.05650 Eigenvalues --- 1.102551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.10191815D-02 EMin=-9.09859075D-02 I= 1 Eig= -9.10D-02 Dot1= -9.12D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.12D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.39D-03. Quartic linear search produced a step of -0.94168. Iteration 1 RMS(Cart)= 0.04791739 RMS(Int)= 0.07038855 Iteration 2 RMS(Cart)= 0.02920815 RMS(Int)= 0.06149375 Iteration 3 RMS(Cart)= 0.02352631 RMS(Int)= 0.05338539 Iteration 4 RMS(Cart)= 0.02045227 RMS(Int)= 0.04518578 Iteration 5 RMS(Cart)= 0.01889423 RMS(Int)= 0.03604511 Iteration 6 RMS(Cart)= 0.01799427 RMS(Int)= 0.02550588 Iteration 7 RMS(Cart)= 0.01670252 RMS(Int)= 0.01685313 Iteration 8 RMS(Cart)= 0.01254909 RMS(Int)= 0.01425895 Iteration 9 RMS(Cart)= 0.00248679 RMS(Int)= 0.01421167 Iteration 10 RMS(Cart)= 0.00005766 RMS(Int)= 0.01421163 Iteration 11 RMS(Cart)= 0.00001150 RMS(Int)= 0.01421163 Iteration 12 RMS(Cart)= 0.00000069 RMS(Int)= 0.01421163 Iteration 1 RMS(Cart)= 0.00181897 RMS(Int)= 0.00025173 Iteration 2 RMS(Cart)= 0.00016578 RMS(Int)= 0.00026295 Iteration 3 RMS(Cart)= 0.00002981 RMS(Int)= 0.00026655 Iteration 4 RMS(Cart)= 0.00000572 RMS(Int)= 0.00026725 Iteration 5 RMS(Cart)= 0.00000109 RMS(Int)= 0.00026739 Iteration 6 RMS(Cart)= 0.00000021 RMS(Int)= 0.00026741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83530 -0.00547 -0.00964 0.00352 -0.00609 2.82920 R2 2.56314 0.02411 0.04459 -0.00544 0.03824 2.60139 R3 2.29787 -0.04247 -0.04440 -0.00226 -0.04666 2.25121 R4 2.48791 0.05186 0.08814 -0.02504 0.06664 2.55455 R5 1.98612 0.01440 0.02384 0.00791 0.03176 2.01787 R6 4.15740 -0.00372 0.00000 0.00000 0.00000 4.15740 R7 2.76700 0.01752 0.02318 -0.01614 0.00636 2.77336 R8 1.78209 0.12401 0.20763 -0.04153 0.17893 1.96101 R9 3.33396 0.02077 -0.07646 0.01661 -0.08403 3.24993 R10 4.15740 0.01854 0.00000 0.00000 0.00000 4.15740 R11 2.62682 0.01756 0.02407 -0.00398 0.02143 2.64825 R12 2.18967 0.07135 0.05713 -0.00387 0.05326 2.24293 R13 2.81521 0.01863 -0.02577 -0.00098 -0.01596 2.79925 R14 2.83787 0.04279 0.04901 0.01486 0.06106 2.89893 R15 1.97392 0.02917 -0.04284 -0.01935 -0.07251 1.90141 R16 2.00782 0.00710 0.01139 0.00189 0.01328 2.02110 R17 3.09140 -0.00876 -0.00399 -0.00793 -0.01147 3.07993 R18 2.05823 -0.00151 -0.00397 0.00145 -0.00252 2.05572 R19 2.04993 -0.00040 0.00043 0.00496 0.00539 2.05533 R20 2.86833 0.01203 0.02444 0.01575 0.04264 2.91097 R21 2.04224 -0.00356 -0.00760 0.00381 -0.00379 2.03845 R22 2.01215 0.00637 0.01064 0.00186 0.01250 2.02465 R23 2.03054 0.00295 0.00203 0.00236 0.00439 2.03493 R24 2.21141 -0.05423 -0.11398 0.00532 -0.10866 2.10275 R25 2.54900 0.02682 0.04579 0.00658 0.05321 2.60221 R26 2.47610 0.10820 0.12938 -0.00159 0.12598 2.60207 R27 2.39455 0.14216 0.16464 0.00073 0.16285 2.55740 A1 1.83567 0.00746 0.01348 0.00048 0.01384 1.84951 A2 2.28980 -0.00775 -0.01196 0.00135 -0.01061 2.27919 A3 2.15749 0.00037 -0.00138 -0.00168 -0.00306 2.15443 A4 1.90798 -0.01103 -0.02351 0.00272 -0.02191 1.88608 A5 2.04640 0.00799 0.01740 0.00493 0.01860 2.06500 A6 2.19665 0.00549 0.00966 -0.00162 0.00996 2.20661 A7 1.86820 0.00800 0.01793 -0.00324 0.01629 1.88450 A8 2.25568 -0.01397 -0.07071 -0.08496 -0.08925 2.16642 A9 1.83372 -0.02073 -0.02637 0.07781 0.02010 1.85382 A10 1.99587 0.01147 0.05043 0.06313 0.05797 2.05385 A11 2.44472 0.00882 -0.01031 -0.08875 -0.06150 2.38323 A12 1.86610 -0.01160 -0.01907 0.01113 -0.00970 1.85640 A13 2.29961 0.00287 0.00535 -0.00642 -0.00031 2.29930 A14 2.11723 0.00875 0.01355 -0.00480 0.00991 2.12714 A15 1.91372 0.00826 0.01286 -0.01384 0.00165 1.91537 A16 1.87205 0.01683 -0.00524 -0.01854 -0.03977 1.83228 A17 2.13857 -0.01127 -0.00706 0.02502 0.02239 2.16096 A18 1.92054 0.00146 0.00603 -0.00135 0.00453 1.92507 A19 2.00594 -0.01560 0.01790 -0.01690 0.01140 2.01734 A20 1.28426 0.02425 -0.03056 0.06130 0.03136 1.31562 A21 2.05782 0.00011 0.01005 -0.03822 -0.02979 2.02804 A22 1.98196 -0.00977 -0.01106 0.00229 -0.00683 1.97513 A23 1.92026 -0.01344 -0.00878 0.00121 -0.00776 1.91250 A24 1.91669 0.04197 0.03747 0.00031 0.03482 1.95151 A25 1.85925 0.00635 0.00539 0.00327 0.00823 1.86748 A26 1.85652 -0.01691 -0.00329 -0.01666 -0.01740 1.83912 A27 1.92759 -0.00978 -0.02155 0.00957 -0.01269 1.91490 A28 2.37259 -0.03089 0.10388 -0.02210 0.08111 2.45370 A29 2.89960 0.01625 0.22788 0.02433 0.19783 3.09743 A30 2.00785 0.00964 0.00567 0.00896 0.01363 2.02148 A31 2.12600 -0.01338 -0.00814 -0.00517 -0.01229 2.11371 A32 2.06371 0.00274 0.00505 0.00079 0.00509 2.06881 A33 2.09221 -0.00447 -0.00810 -0.00122 -0.00918 2.08302 A34 2.08327 0.00646 0.00371 -0.00189 0.00139 2.08466 A35 2.04806 0.00250 0.00681 0.00164 0.00836 2.05642 A36 2.07401 0.00605 0.01306 -0.00248 0.01154 2.08555 A37 2.05344 0.01110 0.02316 0.00034 0.02518 2.07863 A38 2.13225 -0.01573 -0.03538 0.00441 -0.03432 2.09793 A39 1.99064 0.00611 -0.00166 -0.00287 -0.00716 1.98349 A40 2.13490 -0.01101 -0.00050 0.00391 0.00608 2.14098 A41 2.09231 0.00601 0.00211 -0.00708 -0.00454 2.08777 D1 -0.06906 -0.00095 -0.00510 0.00416 0.00088 -0.06818 D2 -2.71318 -0.00650 -0.01330 -0.00556 -0.01282 -2.72601 D3 3.04994 0.00293 0.00347 0.01163 0.01292 3.06287 D4 0.40582 -0.00262 -0.00472 0.00191 -0.00078 0.40504 D5 0.19891 -0.00036 0.00177 0.00222 0.00022 0.19913 D6 -2.92227 -0.00372 -0.00586 -0.00458 -0.01059 -2.93286 D7 -0.08111 0.00301 0.00836 -0.01032 -0.00130 -0.08241 D8 -2.59138 -0.01247 -0.01220 0.00297 -0.00557 -2.59695 D9 2.64053 0.00074 -0.01997 -0.06060 -0.05660 2.58393 D10 2.50959 0.00937 0.01889 0.00296 0.01568 2.52526 D11 -0.00069 -0.00610 -0.00167 0.01624 0.01141 0.01072 D12 -1.05196 0.00711 -0.00943 -0.04733 -0.03962 -1.09158 D13 0.20207 -0.00527 -0.01022 0.01402 0.00038 0.20245 D14 -2.91494 -0.00642 -0.00345 0.01839 0.00453 -2.91040 D15 2.81802 -0.00262 -0.03979 -0.05335 -0.05451 2.76351 D16 -0.29899 -0.00377 -0.03302 -0.04898 -0.05036 -0.34935 D17 -2.27914 0.01120 0.03504 0.00287 0.03300 -2.24614 D18 0.88704 0.01004 0.04182 0.00723 0.03715 0.92419 D19 -1.13124 0.03156 0.12782 0.03334 0.09666 -1.03458 D20 1.35761 0.02149 0.09361 0.02755 0.06417 1.42178 D21 -0.25199 0.00464 0.00748 -0.00999 0.00197 -0.25002 D22 2.86814 0.00558 0.00147 -0.01386 -0.00181 2.86632 D23 3.09947 -0.02240 0.01536 -0.03820 -0.02008 3.07939 D24 1.01752 -0.01457 0.02179 -0.04475 -0.02066 0.99686 D25 -1.10773 -0.02099 0.03015 -0.05767 -0.02247 -1.13020 D26 0.72235 -0.00542 0.00064 -0.01547 -0.01367 0.70867 D27 -1.35961 0.00241 0.00707 -0.02202 -0.01425 -1.37386 D28 2.79833 -0.00401 0.01543 -0.03494 -0.01607 2.78227 D29 -1.81601 0.00962 -0.01818 0.02267 0.00242 -1.81359 D30 2.38522 0.01745 -0.01176 0.01613 0.00184 2.38706 D31 0.25997 0.01103 -0.00340 0.00321 0.00003 0.26000 D32 1.01029 0.03018 0.00301 0.11939 0.12477 1.13506 D33 1.49458 0.00932 -0.13372 -0.28626 -0.42261 1.07197 D34 -2.83039 0.01534 0.00519 0.11948 0.12696 -2.70343 D35 -2.34611 -0.00551 -0.13154 -0.28617 -0.42041 -2.76652 D36 -0.84692 0.02649 0.00230 0.10229 0.10510 -0.74181 D37 -0.36263 0.00564 -0.13444 -0.30336 -0.44227 -0.80490 D38 3.04604 -0.00755 0.00700 -0.02430 -0.01237 3.03367 D39 0.28617 -0.01228 0.00670 -0.00572 0.00428 0.29045 D40 -1.44269 0.01787 -0.00961 -0.02534 -0.04652 -1.48921 D41 2.08062 0.01314 -0.00991 -0.00675 -0.02988 2.05075 D42 0.47634 0.01117 -0.00447 -0.01196 -0.01677 0.45957 D43 -2.28353 0.00644 -0.00477 0.00662 -0.00013 -2.28366 D44 2.82551 -0.00307 -0.00355 -0.00658 -0.01129 2.81422 D45 -0.75691 -0.00440 0.00428 0.00497 0.00633 -0.75059 D46 -1.30612 -0.00081 0.00332 -0.01401 -0.01026 -1.31638 D47 1.39464 -0.00213 0.01115 -0.00246 0.00736 1.40200 D48 0.70465 -0.00752 -0.00269 -0.01453 -0.01611 0.68854 D49 -2.87778 -0.00884 0.00514 -0.00299 0.00151 -2.87627 D50 -2.83584 -0.00382 -0.00852 -0.01263 -0.01953 -2.85537 D51 0.67203 -0.01845 -0.01656 -0.00788 -0.02158 0.65045 D52 -0.14853 -0.00371 -0.00044 0.00116 0.00044 -0.14810 D53 -2.92385 -0.01834 -0.00849 0.00591 -0.00161 -2.92546 D54 0.11153 -0.00478 -0.00186 0.01745 0.01467 0.12620 D55 -2.79340 -0.01339 -0.00926 0.00615 -0.00089 -2.79429 D56 2.88879 0.00741 0.00364 0.01286 0.01442 2.90322 D57 -0.01614 -0.00121 -0.00376 0.00157 -0.00113 -0.01727 D58 2.91827 0.00395 -0.00127 -0.00944 -0.01153 2.90675 D59 0.17983 -0.00077 -0.00076 0.00912 0.00642 0.18625 D60 -0.45733 0.01187 0.00484 0.00136 0.00225 -0.45508 D61 3.08741 0.00715 0.00535 0.01991 0.02020 3.10761 Item Value Threshold Converged? Maximum Force 0.142717 0.000450 NO RMS Force 0.025291 0.000300 NO Maximum Displacement 0.609481 0.001800 NO RMS Displacement 0.188088 0.001200 NO Predicted change in Energy=-4.415069D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.102980 -0.509081 -0.222635 2 6 0 0.616162 0.869397 0.100265 3 6 0 -0.735330 0.843953 0.114840 4 6 0 -1.167610 -0.494848 -0.302999 5 8 0 -0.021034 -1.300574 -0.294341 6 1 0 1.231890 1.699683 -0.167557 7 1 0 -1.335646 1.648376 -0.148591 8 8 0 2.206716 -0.918149 -0.405932 9 8 0 -2.227317 -0.916217 -0.631967 10 6 0 -1.122002 2.213867 2.263719 11 6 0 0.369397 2.521608 2.448971 12 1 0 -1.224963 2.005530 1.284743 13 1 0 -1.908027 2.795226 2.697376 14 1 0 0.620543 2.827905 3.462135 15 1 0 0.657939 3.336982 1.789538 16 1 0 2.288837 1.488788 1.966178 17 1 0 1.631200 -0.737036 2.656607 18 1 0 -0.732397 -1.315965 2.780267 19 1 0 -2.438674 0.314003 2.185283 20 6 0 1.247843 1.288358 2.165562 21 6 0 0.895680 0.041629 2.632314 22 6 0 -0.440872 -0.289481 2.635606 23 6 0 -1.364419 0.603090 2.209173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497150 0.000000 3 C 2.307374 1.351810 0.000000 4 C 2.272057 2.281584 1.467597 0.000000 5 O 1.376594 2.295759 2.297094 1.401394 0.000000 6 H 2.213208 1.067813 2.163788 3.254522 3.253834 7 H 3.256839 2.116197 1.037724 2.155339 3.231989 8 O 1.191287 2.445694 3.468694 3.402330 2.263089 9 O 3.379969 3.436561 2.425272 1.186908 2.264819 10 C 4.306617 3.083723 2.577570 3.731924 4.484094 11 C 4.106178 2.882207 3.079468 4.362882 4.720940 12 H 3.743631 2.466481 1.719789 2.962449 3.856588 13 H 5.339576 4.101869 3.442700 4.513874 5.411718 14 H 4.994572 3.890751 4.120540 5.330517 5.618458 15 H 4.363382 2.990713 3.310742 4.732258 5.129375 16 H 3.191965 2.581302 3.604006 4.585957 4.269191 17 H 2.936156 3.185250 3.815832 4.080596 3.428636 18 H 3.610692 3.711716 3.430708 3.220276 3.155866 19 H 4.361060 3.740024 2.732940 2.908847 3.821043 20 C 2.992533 2.200000 2.887202 3.886905 3.789952 21 C 2.914959 2.678545 3.105092 3.627814 3.347713 22 C 3.255955 2.981321 2.779504 3.034094 3.127805 23 C 3.638498 2.905359 2.200000 2.748674 3.419971 6 7 8 9 10 6 H 0.000000 7 H 2.568119 0.000000 8 O 2.803596 4.381963 0.000000 9 O 4.361734 2.757874 4.439790 0.000000 10 C 3.422908 2.486898 5.293102 4.405014 0.000000 11 C 2.875009 3.227543 4.833026 5.296579 1.534045 12 H 2.870339 1.481302 4.814841 3.635257 1.006181 13 H 4.389435 3.121284 6.352227 4.996127 1.069519 14 H 3.849843 4.272623 5.613449 6.236220 2.202205 15 H 2.615414 3.253016 5.032389 5.681382 2.157412 16 H 2.390489 4.199356 3.380384 5.738472 3.499728 17 H 3.751393 4.728795 3.121405 5.072966 4.054912 18 H 4.652121 4.210634 4.352989 3.746722 3.588639 19 H 4.574823 2.905888 5.460058 3.081398 2.312846 20 C 2.369153 3.487023 3.521461 4.976249 2.546050 21 C 3.271309 3.910739 3.445422 4.618020 2.987561 22 C 3.822647 3.508228 4.081164 3.776403 2.620875 23 C 3.686758 2.579244 4.680379 3.335411 1.629829 11 12 13 14 15 11 C 0.000000 12 H 2.040527 0.000000 13 H 2.307213 1.756624 0.000000 14 H 1.087839 2.970393 2.641892 0.000000 15 H 1.087632 2.360700 2.775221 1.748753 0.000000 16 H 2.232501 3.616376 4.455907 2.610426 2.471205 17 H 3.500575 4.190626 5.000467 3.791980 4.277461 18 H 4.006330 3.675805 4.276783 4.412149 4.956259 19 H 3.581663 2.268331 2.588492 4.160392 4.345576 20 C 1.540421 2.721204 3.537371 2.108272 2.164773 21 C 2.541828 3.189041 3.930306 2.920212 3.409714 22 C 2.931482 2.776095 3.416398 3.395268 3.882583 23 C 2.596985 1.685484 2.310695 3.234160 3.426396 16 17 18 19 20 16 H 0.000000 17 H 2.421461 0.000000 18 H 4.202052 2.436605 0.000000 19 H 4.876216 4.229740 2.433553 0.000000 20 C 1.078701 2.119035 3.328921 3.813156 0.000000 21 C 2.116340 1.071401 2.124991 3.375194 1.377030 22 C 3.325911 2.119960 1.076840 2.134993 2.358447 23 C 3.766933 3.312079 2.099613 1.112729 2.701001 21 22 23 21 C 0.000000 22 C 1.376958 0.000000 23 C 2.366925 1.353317 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458491 1.148311 -0.230927 2 6 0 0.299922 0.619100 -1.017764 3 6 0 0.307073 -0.729086 -0.919107 4 6 0 1.510765 -1.122513 -0.177366 5 8 0 2.040025 0.054377 0.369188 6 1 0 -0.053780 1.192399 -1.846286 7 1 0 -0.031711 -1.369036 -1.662451 8 8 0 1.866787 2.260372 -0.105307 9 8 0 2.037638 -2.175446 -0.027408 10 6 0 -2.207931 -1.096035 -0.490187 11 6 0 -2.552266 0.387589 -0.673459 12 1 0 -1.338841 -1.223892 -0.980836 13 1 0 -2.917981 -1.889072 -0.594077 14 1 0 -3.512218 0.660754 -0.240716 15 1 0 -2.603659 0.621446 -1.734408 16 1 0 -1.505783 2.328537 -0.324669 17 1 0 -0.537827 1.782378 1.826666 18 1 0 -0.242608 -0.551176 2.462603 19 1 0 -0.883024 -2.339181 0.941061 20 6 0 -1.520190 1.303552 0.011178 21 6 0 -1.037728 1.016522 1.268578 22 6 0 -0.818593 -0.305154 1.586646 23 6 0 -1.094238 -1.276882 0.685962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2533449 0.8621728 0.6575516 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 823.4239176985 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.23D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999639 0.026155 -0.003405 -0.005029 Ang= 3.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993845 0.083239 -0.002489 -0.073057 Ang= 12.72 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.513316311 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004906947 0.006257228 0.008610570 2 6 0.031509805 0.012607842 0.000649371 3 6 -0.004609989 -0.047689793 -0.031762540 4 6 0.001489101 -0.004545969 -0.002657889 5 8 -0.001700671 -0.003640076 -0.001407250 6 1 -0.001446935 0.000759443 -0.000689461 7 1 -0.016250611 0.013137743 -0.009151808 8 8 0.000406900 -0.000220729 0.001266426 9 8 -0.008449003 -0.003629122 0.001548933 10 6 0.014921244 -0.060688369 0.015618133 11 6 0.003484913 0.001301260 0.007047761 12 1 -0.018854738 0.080614942 -0.043045375 13 1 0.003891184 0.000391106 0.010990948 14 1 -0.002943395 0.000239084 -0.000280703 15 1 -0.000103121 -0.001345899 0.002197966 16 1 -0.002715956 0.000623719 0.003846705 17 1 0.001905725 0.000551797 0.005943128 18 1 0.001803362 0.001607695 -0.000492200 19 1 0.025534837 0.005519226 -0.006743718 20 6 0.005165296 0.000403074 -0.004267004 21 6 0.007058641 0.004531001 -0.015570061 22 6 -0.008851507 -0.022990302 0.014181966 23 6 -0.036152028 0.016205100 0.044166103 ------------------------------------------------------------------- Cartesian Forces: Max 0.080614942 RMS 0.018575464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047503342 RMS 0.008832594 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 14 ITU= 0 0 0 0 0 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.19099 0.00064 0.00777 0.00988 0.01065 Eigenvalues --- 0.01140 0.01465 0.01564 0.01741 0.02179 Eigenvalues --- 0.02204 0.02243 0.02342 0.02772 0.02826 Eigenvalues --- 0.02883 0.03805 0.04627 0.05425 0.07314 Eigenvalues --- 0.08290 0.09336 0.09517 0.10042 0.12315 Eigenvalues --- 0.13068 0.13818 0.14357 0.14683 0.15260 Eigenvalues --- 0.15720 0.16154 0.17966 0.20051 0.21297 Eigenvalues --- 0.22791 0.24591 0.24932 0.25004 0.26521 Eigenvalues --- 0.27508 0.29831 0.31701 0.33027 0.33252 Eigenvalues --- 0.33482 0.34088 0.34098 0.34975 0.35051 Eigenvalues --- 0.35070 0.36300 0.41720 0.43433 0.44964 Eigenvalues --- 0.49665 0.53477 0.55816 0.65483 1.05390 Eigenvalues --- 1.108161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.98454394D-01 EMin=-1.90994686D-01 I= 1 Eig= -1.91D-01 Dot1= -2.23D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.23D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.99D-03. Quartic linear search produced a step of -0.34264. Iteration 1 RMS(Cart)= 0.18423711 RMS(Int)= 0.02205588 Iteration 2 RMS(Cart)= 0.04911798 RMS(Int)= 0.01076688 Iteration 3 RMS(Cart)= 0.00471909 RMS(Int)= 0.01046535 Iteration 4 RMS(Cart)= 0.00029879 RMS(Int)= 0.01046459 Iteration 5 RMS(Cart)= 0.00002804 RMS(Int)= 0.01046458 Iteration 6 RMS(Cart)= 0.00000119 RMS(Int)= 0.01046458 Iteration 7 RMS(Cart)= 0.00000019 RMS(Int)= 0.01046458 Iteration 1 RMS(Cart)= 0.00096229 RMS(Int)= 0.00010921 Iteration 2 RMS(Cart)= 0.00007003 RMS(Int)= 0.00011302 Iteration 3 RMS(Cart)= 0.00001124 RMS(Int)= 0.00011410 Iteration 4 RMS(Cart)= 0.00000223 RMS(Int)= 0.00011432 Iteration 5 RMS(Cart)= 0.00000045 RMS(Int)= 0.00011437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82920 -0.00415 -0.00142 -0.00318 -0.00466 2.82454 R2 2.60139 0.01120 0.00312 -0.00103 0.00093 2.60232 R3 2.25121 0.00026 -0.00017 0.01299 0.01282 2.26403 R4 2.55455 0.02387 0.00924 -0.01696 -0.00655 2.54800 R5 2.01787 -0.00007 -0.00221 0.00386 0.00165 2.01953 R6 4.15740 -0.00553 0.00000 0.00000 0.00000 4.15740 R7 2.77336 0.00573 0.00625 0.00697 0.01295 2.78630 R8 1.96101 0.03024 0.01424 -0.15662 -0.12975 1.83126 R9 3.24993 0.01416 0.00097 0.09155 0.07693 3.32686 R10 4.15740 0.02598 0.00000 0.00000 0.00000 4.15740 R11 2.64825 0.00632 0.00142 -0.00437 -0.00201 2.64624 R12 2.24293 0.00840 0.00254 -0.01065 -0.00811 2.23482 R13 2.79925 0.01197 -0.00391 -0.01390 -0.01282 2.78643 R14 2.89893 0.00363 -0.00309 0.02443 0.02072 2.91964 R15 1.90141 0.04750 0.00926 0.02376 0.02577 1.92718 R16 2.02110 0.00181 -0.00041 0.00543 0.00502 2.02612 R17 3.07993 -0.00992 0.00248 -0.01260 -0.01005 3.06988 R18 2.05572 -0.00087 -0.00058 0.00318 0.00260 2.05832 R19 2.05533 -0.00237 -0.00169 0.00276 0.00107 2.05640 R20 2.91097 -0.00066 -0.00572 0.00017 -0.00528 2.90569 R21 2.03845 -0.00322 -0.00147 0.00295 0.00148 2.03993 R22 2.02465 0.00104 -0.00041 0.00660 0.00619 2.03084 R23 2.03493 -0.00209 -0.00077 0.00518 0.00441 2.03935 R24 2.10275 -0.02594 -0.00424 0.05243 0.04818 2.15094 R25 2.60221 0.00105 -0.00157 -0.00750 -0.00944 2.59277 R26 2.60207 0.01265 0.00391 0.04669 0.04966 2.65173 R27 2.55740 0.01488 0.00411 0.09115 0.09472 2.65211 A1 1.84951 0.00124 0.00016 0.00587 0.00585 1.85536 A2 2.27919 -0.00078 -0.00072 -0.00581 -0.00646 2.27273 A3 2.15443 -0.00046 0.00054 0.00005 0.00066 2.15509 A4 1.88608 -0.00442 -0.00105 0.00214 0.00091 1.88699 A5 2.06500 0.00470 -0.00004 0.00532 0.00176 2.06676 A6 2.20661 0.00076 0.00010 0.00193 0.00348 2.21009 A7 1.88450 0.00416 0.00094 -0.00442 -0.00284 1.88166 A8 2.16642 -0.01067 0.00485 -0.06379 -0.01065 2.15577 A9 1.85382 -0.00777 -0.01648 0.07853 0.04222 1.89604 A10 2.05385 0.00803 -0.00151 0.05934 0.01596 2.06981 A11 2.38323 0.00275 0.01732 -0.06764 -0.02579 2.35744 A12 1.85640 -0.00701 -0.00362 0.00546 0.00078 1.85718 A13 2.29930 0.00312 0.00205 -0.00760 -0.00519 2.29411 A14 2.12714 0.00395 0.00153 0.00174 0.00407 2.13121 A15 1.91537 0.00620 0.00412 -0.01092 -0.00519 1.91018 A16 1.83228 0.01078 0.01172 0.06459 0.07180 1.90408 A17 2.16096 -0.00557 -0.01024 -0.00202 -0.01145 2.14951 A18 1.92507 0.00120 0.00064 -0.00042 -0.00120 1.92386 A19 2.01734 -0.00677 0.00261 -0.07239 -0.06531 1.95203 A20 1.31562 0.01091 -0.02186 0.07275 0.04711 1.36273 A21 2.02804 -0.00266 0.01386 -0.02878 -0.01378 2.01426 A22 1.97513 -0.00262 -0.00168 -0.00907 -0.01051 1.96462 A23 1.91250 -0.00069 -0.00053 -0.00500 -0.00582 1.90668 A24 1.95151 0.00329 0.00170 0.02599 0.02757 1.97908 A25 1.86748 0.00056 -0.00086 0.00476 0.00385 1.87133 A26 1.83912 -0.00102 0.00477 -0.02948 -0.02333 1.81579 A27 1.91490 0.00043 -0.00349 0.01205 0.00721 1.92211 A28 2.45370 -0.03180 0.01001 -0.23113 -0.22265 2.23105 A29 3.09743 -0.02404 0.01513 -0.30418 -0.28813 2.80930 A30 2.02148 0.00109 -0.00261 0.00577 0.00265 2.02413 A31 2.11371 -0.00289 0.00125 -0.00198 -0.00019 2.11353 A32 2.06881 0.00097 0.00009 0.00364 0.00352 2.07232 A33 2.08302 -0.00223 0.00020 -0.00564 -0.00513 2.07790 A34 2.08466 0.00033 0.00087 -0.00473 -0.00367 2.08099 A35 2.05642 0.00448 -0.00039 0.01445 0.01320 2.06962 A36 2.08555 0.00246 0.00080 0.00669 0.00763 2.09318 A37 2.07863 0.00493 -0.00020 0.01118 0.01144 2.09006 A38 2.09793 -0.00726 -0.00111 -0.01305 -0.01514 2.08279 A39 1.98349 0.00048 0.00185 0.00639 0.00694 1.99043 A40 2.14098 0.00300 -0.00227 -0.00346 -0.00415 2.13683 A41 2.08777 -0.00251 0.00232 -0.01018 -0.00808 2.07969 D1 -0.06818 0.00232 -0.00216 0.00262 0.00267 -0.06551 D2 -2.72601 0.00048 -0.00045 -0.01437 -0.00933 -2.73534 D3 3.06287 0.00183 -0.00316 0.01382 0.00911 3.07198 D4 0.40504 0.00000 -0.00145 -0.00318 -0.00289 0.40215 D5 0.19913 -0.00091 0.00057 0.00220 -0.00039 0.19874 D6 -2.93286 -0.00046 0.00150 -0.00794 -0.00623 -2.93909 D7 -0.08241 -0.00194 0.00349 -0.00668 -0.00356 -0.08597 D8 -2.59695 -0.00814 -0.00253 -0.01840 -0.01371 -2.61066 D9 2.58393 -0.00205 0.01213 -0.02351 0.00510 2.58903 D10 2.52526 0.00130 0.00150 0.01329 0.00900 2.53426 D11 0.01072 -0.00490 -0.00452 0.00157 -0.00115 0.00957 D12 -1.09158 0.00119 0.01014 -0.00354 0.01766 -1.07392 D13 0.20245 0.00023 -0.00385 0.00935 0.00369 0.20614 D14 -2.91040 -0.00218 -0.00281 0.02552 0.01514 -2.89526 D15 2.76351 -0.00166 0.00420 -0.02882 0.00269 2.76620 D16 -0.34935 -0.00408 0.00524 -0.01264 0.01415 -0.33520 D17 -2.24614 0.00469 0.00144 -0.04174 -0.04134 -2.28748 D18 0.92419 0.00228 0.00249 -0.02557 -0.02989 0.89430 D19 -1.03458 -0.00628 0.01339 -0.09076 -0.12357 -1.15815 D20 1.42178 -0.00772 0.01207 -0.06031 -0.08991 1.33187 D21 -0.25002 0.00090 0.00205 -0.00613 -0.00099 -0.25102 D22 2.86632 0.00303 0.00115 -0.02054 -0.01131 2.85501 D23 3.07939 -0.00793 0.01247 -0.06596 -0.05063 3.02876 D24 0.99686 -0.00646 0.01500 -0.06266 -0.04482 0.95204 D25 -1.13020 -0.00873 0.01867 -0.09183 -0.06873 -1.19893 D26 0.70867 -0.00437 0.00492 -0.02692 -0.02121 0.68747 D27 -1.37386 -0.00290 0.00745 -0.02362 -0.01539 -1.38925 D28 2.78227 -0.00517 0.01112 -0.05278 -0.03931 2.74296 D29 -1.81359 0.00769 -0.00745 0.03407 0.02438 -1.78921 D30 2.38706 0.00916 -0.00491 0.03737 0.03019 2.41725 D31 0.26000 0.00689 -0.00125 0.00820 0.00628 0.26628 D32 1.13506 -0.00348 -0.04165 -0.14531 -0.16330 0.97176 D33 1.07197 0.00226 0.09615 -0.03802 0.04049 1.11246 D34 -2.70343 -0.00696 -0.04161 -0.15108 -0.17029 -2.87372 D35 -2.76652 -0.00122 0.09619 -0.04378 0.03350 -2.73302 D36 -0.74181 -0.00487 -0.03518 -0.14709 -0.16284 -0.90466 D37 -0.80490 0.00087 0.10262 -0.03979 0.04094 -0.76396 D38 3.03367 -0.00443 0.00679 -0.04912 -0.04004 2.99363 D39 0.29045 -0.00640 0.00097 -0.02755 -0.02449 0.26596 D40 -1.48921 0.01059 0.01245 0.04473 0.05273 -1.43648 D41 2.05075 0.00862 0.00663 0.06630 0.06829 2.11903 D42 0.45957 0.00790 0.00412 -0.00275 0.00122 0.46079 D43 -2.28366 0.00593 -0.00169 0.01882 0.01677 -2.26688 D44 2.81422 0.00099 0.00258 -0.00510 -0.00276 2.81146 D45 -0.75059 -0.00080 -0.00061 0.01470 0.01358 -0.73701 D46 -1.31638 -0.00096 0.00472 -0.02030 -0.01516 -1.33154 D47 1.40200 -0.00274 0.00154 -0.00051 0.00118 1.40317 D48 0.68854 -0.00064 0.00454 -0.02452 -0.01955 0.66899 D49 -2.87627 -0.00243 0.00135 -0.00473 -0.00321 -2.87948 D50 -2.85537 0.00209 0.00359 -0.01912 -0.01524 -2.87061 D51 0.65045 -0.00560 0.00137 -0.03028 -0.02786 0.62259 D52 -0.14810 0.00026 -0.00031 0.00163 0.00130 -0.14680 D53 -2.92546 -0.00744 -0.00254 -0.00953 -0.01132 -2.93678 D54 0.12620 -0.00384 -0.00570 0.01652 0.01049 0.13669 D55 -2.79429 -0.00517 -0.00306 -0.00982 -0.01221 -2.80650 D56 2.90322 0.00332 -0.00362 0.02751 0.02283 2.92604 D57 -0.01727 0.00199 -0.00098 0.00117 0.00013 -0.01715 D58 2.90675 0.00191 0.00349 -0.00014 0.00274 2.90948 D59 0.18625 -0.00092 -0.00248 0.01896 0.01575 0.20200 D60 -0.45508 0.00293 0.00099 0.02554 0.02492 -0.43016 D61 3.10761 0.00010 -0.00497 0.04465 0.03794 -3.13764 Item Value Threshold Converged? Maximum Force 0.044257 0.000450 NO RMS Force 0.008509 0.000300 NO Maximum Displacement 0.838539 0.001800 NO RMS Displacement 0.223872 0.001200 NO Predicted change in Energy=-2.685692D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272453 -0.249437 -0.225960 2 6 0 0.616056 1.077836 -0.022067 3 6 0 -0.703299 0.869249 0.161858 4 6 0 -0.964142 -0.568700 -0.033755 5 8 0 0.286845 -1.197266 -0.062981 6 1 0 1.070481 1.942027 -0.456540 7 1 0 -1.386991 1.504343 -0.099483 8 8 0 2.411114 -0.517768 -0.484467 9 8 0 -1.972231 -1.167429 -0.188232 10 6 0 -1.100740 2.254476 2.227006 11 6 0 0.429360 2.402293 2.381913 12 1 0 -1.324242 2.112981 1.242093 13 1 0 -1.804354 2.906383 2.706076 14 1 0 0.723000 2.667910 3.396610 15 1 0 0.781171 3.196473 1.726411 16 1 0 2.251596 1.213681 1.881783 17 1 0 1.417186 -0.946242 2.574522 18 1 0 -1.014107 -1.329111 2.779969 19 1 0 -2.635565 0.497934 2.239967 20 6 0 1.200055 1.102215 2.098865 21 6 0 0.747346 -0.105906 2.565748 22 6 0 -0.636774 -0.332380 2.610364 23 6 0 -1.513316 0.683482 2.198857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494684 0.000000 3 C 2.303357 1.348345 0.000000 4 C 2.267428 2.282158 1.474449 0.000000 5 O 1.377086 2.299162 2.302482 1.400328 0.000000 6 H 2.212798 1.068688 2.163230 3.259169 3.259469 7 H 3.188163 2.049415 0.969061 2.116750 3.178326 8 O 1.198072 2.445812 3.470031 3.405597 2.269777 9 O 3.372256 3.430460 2.425037 1.182617 2.262742 10 C 4.233045 3.064344 2.518263 3.619395 4.368519 11 C 3.813592 2.751030 2.926053 4.074813 4.353694 12 H 3.805131 2.536609 1.760497 2.991466 3.905964 13 H 5.293654 4.079796 3.440245 4.504312 5.374079 14 H 4.683570 3.771886 3.966501 5.008941 5.205631 15 H 3.990915 2.751919 3.172924 4.507862 4.769824 16 H 2.746274 2.513581 3.436304 4.145738 3.668109 17 H 2.889495 3.388358 3.689636 3.551953 2.880470 18 H 3.928061 4.037602 3.432767 2.915092 3.129253 19 H 4.681022 4.003265 2.861829 3.016815 4.088736 20 C 2.690170 2.200000 2.725624 3.467531 3.285597 21 C 2.844288 2.848731 2.972202 3.146552 2.883288 22 C 3.420053 3.238516 2.728282 2.674768 2.957681 23 C 3.809276 3.101974 2.200000 2.618034 3.448725 6 7 8 9 10 6 H 0.000000 7 H 2.521552 0.000000 8 O 2.801547 4.320040 0.000000 9 O 4.358761 2.736558 4.441118 0.000000 10 C 3.466013 2.461135 5.231686 4.278119 0.000000 11 C 2.946133 3.203556 4.546453 5.011606 1.545009 12 H 2.940965 1.474517 4.884130 3.636868 1.019818 13 H 4.381415 3.164027 6.298773 5.000114 1.072177 14 H 3.936294 4.246011 5.297266 5.901287 2.205659 15 H 2.534287 3.301229 4.619553 5.503700 2.163225 16 H 2.719058 4.153218 2.936409 5.272131 3.527122 17 H 4.201147 4.584657 3.244825 4.378343 4.087214 18 H 5.051815 4.056938 4.800724 3.123197 3.627033 19 H 4.805344 2.836340 5.824359 3.018211 2.332658 20 C 2.692985 3.418662 3.280946 4.521669 2.576390 21 C 3.665061 3.775150 3.498794 4.013395 3.016881 22 C 4.182529 3.358519 4.347639 3.211369 2.655946 23 C 3.912937 2.443795 4.903506 3.055268 1.624510 11 12 13 14 15 11 C 0.000000 12 H 2.111400 0.000000 13 H 2.312718 1.732986 0.000000 14 H 1.089214 3.023424 2.630822 0.000000 15 H 1.088198 2.416874 2.780078 1.752806 0.000000 16 H 2.232370 3.742267 4.471625 2.597323 2.473409 17 H 3.496511 4.318523 5.023778 3.770918 4.276201 18 H 4.020625 3.782756 4.309218 4.401587 4.981357 19 H 3.611163 2.307314 2.590134 4.162521 4.384055 20 C 1.537625 2.850927 3.556712 2.088810 2.167972 21 C 2.534950 3.311646 3.950285 2.895683 3.407541 22 C 2.944023 2.885233 3.444124 3.386578 3.904452 23 C 2.600349 1.730496 2.298535 3.220820 3.435550 16 17 18 19 20 16 H 0.000000 17 H 2.416898 0.000000 18 H 4.235251 2.469815 0.000000 19 H 4.952266 4.315364 2.501764 0.000000 20 C 1.079485 2.114136 3.358238 3.885492 0.000000 21 C 2.114683 1.074676 2.155189 3.451789 1.372035 22 C 3.356161 2.144030 1.079175 2.195856 2.386134 23 C 3.815261 3.374162 2.153469 1.138227 2.747312 21 22 23 21 C 0.000000 22 C 1.403236 0.000000 23 C 2.422465 1.403439 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.633750 0.910039 -0.205737 2 6 0 0.457683 0.735706 -1.111582 3 6 0 0.093714 -0.562227 -1.081051 4 6 0 1.080638 -1.288204 -0.260722 5 8 0 1.849520 -0.313805 0.387571 6 1 0 0.343170 1.410893 -1.932011 7 1 0 -0.313747 -1.021481 -1.830812 8 8 0 2.305941 1.877623 0.011789 9 8 0 1.294988 -2.444411 -0.134937 10 6 0 -2.383595 -0.332401 -0.691477 11 6 0 -2.165654 1.170349 -0.406350 12 1 0 -1.648150 -0.663676 -1.315500 13 1 0 -3.338736 -0.748849 -0.944143 14 1 0 -2.982364 1.610186 0.164539 15 1 0 -2.105200 1.709342 -1.349752 16 1 0 -0.542826 2.466683 0.411831 17 1 0 0.108998 1.033571 2.245600 18 1 0 -0.466877 -1.367881 2.208409 19 1 0 -1.695487 -2.347226 0.261560 20 6 0 -0.918508 1.455282 0.446721 21 6 0 -0.607039 0.672925 1.529950 22 6 0 -0.877520 -0.702446 1.464644 23 6 0 -1.473865 -1.231824 0.309753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2315556 0.9366765 0.7112606 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 834.1715033490 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.11D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987801 -0.095893 -0.007729 0.122446 Ang= -17.92 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.502591985 A.U. after 17 cycles NFock= 17 Conv=0.55D-08 -V/T= 2.0014 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 0.014269013 0.005115726 -0.003387933 2 6 0.020988478 -0.012606520 0.008811187 3 6 0.037868680 -0.105125718 -0.030768225 4 6 0.006770348 0.002418235 -0.011773617 5 8 -0.002982921 -0.001740398 -0.001048832 6 1 0.001707243 0.004108539 0.013388523 7 1 -0.073823284 0.058194389 -0.031676906 8 8 -0.009788834 0.002098566 0.003257656 9 8 -0.016028027 -0.011315274 -0.000196930 10 6 0.002465269 -0.060500116 0.007511480 11 6 0.001241027 0.005817461 0.009251710 12 1 -0.008360808 0.082533757 -0.028510814 13 1 0.006743961 -0.000421182 0.014727055 14 1 -0.006636448 0.002901660 -0.000625763 15 1 0.000128276 -0.002523019 0.003859505 16 1 -0.002894599 0.001289189 0.006044361 17 1 -0.001368123 0.001553439 0.005757644 18 1 0.001856018 0.004408547 -0.002221070 19 1 0.039898504 0.003031215 -0.013883012 20 6 0.006812358 0.011198291 -0.001156773 21 6 -0.006512783 -0.001278010 -0.014182119 22 6 -0.012356299 0.020643429 0.004964498 23 6 0.000002952 -0.009802207 0.061858376 ------------------------------------------------------------------- Cartesian Forces: Max 0.105125718 RMS 0.025198787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087416238 RMS 0.016859824 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 15 14 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00744 0.00977 0.01065 0.01141 0.01458 Eigenvalues --- 0.01535 0.01734 0.02129 0.02144 0.02187 Eigenvalues --- 0.02234 0.02452 0.02831 0.02851 0.03051 Eigenvalues --- 0.04291 0.05417 0.05707 0.07209 0.08648 Eigenvalues --- 0.09592 0.10273 0.11706 0.12916 0.13517 Eigenvalues --- 0.14347 0.14404 0.15292 0.15632 0.15898 Eigenvalues --- 0.17901 0.19780 0.20597 0.22638 0.24428 Eigenvalues --- 0.24836 0.24991 0.25594 0.27404 0.28555 Eigenvalues --- 0.30924 0.32216 0.33041 0.33289 0.33799 Eigenvalues --- 0.34098 0.34190 0.35021 0.35052 0.35068 Eigenvalues --- 0.36408 0.42990 0.43385 0.44958 0.49745 Eigenvalues --- 0.52788 0.56080 0.64402 1.02910 1.09687 Eigenvalues --- 1.163701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.61701264D-02 EMin= 7.43523636D-03 Quartic linear search produced a step of -0.63936. Iteration 1 RMS(Cart)= 0.15984687 RMS(Int)= 0.00930203 Iteration 2 RMS(Cart)= 0.01322921 RMS(Int)= 0.00575984 Iteration 3 RMS(Cart)= 0.00015900 RMS(Int)= 0.00575892 Iteration 4 RMS(Cart)= 0.00001991 RMS(Int)= 0.00575892 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00575892 Iteration 1 RMS(Cart)= 0.00052393 RMS(Int)= 0.00010298 Iteration 2 RMS(Cart)= 0.00009845 RMS(Int)= 0.00011060 Iteration 3 RMS(Cart)= 0.00001864 RMS(Int)= 0.00011362 Iteration 4 RMS(Cart)= 0.00000353 RMS(Int)= 0.00011424 Iteration 5 RMS(Cart)= 0.00000067 RMS(Int)= 0.00011436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82454 -0.00401 0.00298 -0.01318 -0.01007 2.81447 R2 2.60232 0.00602 -0.00059 0.01344 0.01380 2.61612 R3 2.26403 -0.01048 -0.00820 0.01561 0.00742 2.27144 R4 2.54800 0.01812 0.00419 0.05115 0.05492 2.60293 R5 2.01953 -0.00139 -0.00106 -0.01157 -0.01263 2.00690 R6 4.15740 0.00460 0.00000 0.00000 0.00000 4.15740 R7 2.78630 0.01008 -0.00828 0.03891 0.03047 2.81678 R8 1.83126 0.08742 0.08296 0.04270 0.12678 1.95804 R9 3.32686 0.03598 -0.04918 0.13724 0.09250 3.41935 R10 4.15740 0.02666 0.00000 0.00000 0.00000 4.15740 R11 2.64624 0.00182 0.00129 0.00412 0.00520 2.65143 R12 2.23482 0.01942 0.00518 -0.00176 0.00343 2.23825 R13 2.78643 0.02131 0.00820 0.07829 0.08202 2.86846 R14 2.91964 -0.00158 -0.01325 -0.02899 -0.04226 2.87739 R15 1.92718 0.05632 -0.01648 0.16738 0.15262 2.07979 R16 2.02612 0.00190 -0.00321 0.00124 -0.00197 2.02415 R17 3.06988 -0.02244 0.00643 0.00418 0.01114 3.08102 R18 2.05832 -0.00166 -0.00166 -0.00445 -0.00611 2.05220 R19 2.05640 -0.00412 -0.00068 -0.01167 -0.01236 2.04404 R20 2.90569 -0.01629 0.00338 -0.04394 -0.04044 2.86525 R21 2.03993 -0.00390 -0.00095 -0.01089 -0.01184 2.02809 R22 2.03084 -0.00202 -0.00396 -0.00391 -0.00787 2.02297 R23 2.03935 -0.00507 -0.00282 -0.01160 -0.01442 2.02492 R24 2.15094 -0.04033 -0.03081 -0.09333 -0.12414 2.02680 R25 2.59277 -0.00541 0.00603 -0.02105 -0.01506 2.57771 R26 2.65173 -0.00591 -0.03175 -0.01260 -0.04470 2.60703 R27 2.65211 -0.02458 -0.06056 -0.03780 -0.09866 2.55346 A1 1.85536 -0.00025 -0.00374 0.00078 -0.00281 1.85255 A2 2.27273 0.00036 0.00413 0.00181 0.00587 2.27860 A3 2.15509 -0.00009 -0.00042 -0.00260 -0.00309 2.15200 A4 1.88699 0.00095 -0.00058 0.00257 0.00110 1.88808 A5 2.06676 0.00038 -0.00113 0.00538 0.00635 2.07311 A6 2.21009 0.00011 -0.00223 -0.00295 -0.00550 2.20458 A7 1.88166 -0.00246 0.00182 -0.00940 -0.00673 1.87493 A8 2.15577 0.00259 0.00681 -0.03493 -0.05279 2.10298 A9 1.89604 -0.02576 -0.02699 -0.05510 -0.07353 1.82250 A10 2.06981 0.00640 -0.01020 0.04449 0.05413 2.12394 A11 2.35744 0.02730 0.01649 0.07338 0.07727 2.43471 A12 1.85718 -0.00288 -0.00050 -0.01415 -0.01488 1.84230 A13 2.29411 0.00287 0.00332 0.00790 0.01097 2.30508 A14 2.13121 0.00008 -0.00260 0.00745 0.00459 2.13580 A15 1.91018 0.00586 0.00332 0.01955 0.02242 1.93260 A16 1.90408 0.01527 -0.04591 0.12126 0.07322 1.97730 A17 2.14951 -0.01840 0.00732 -0.09159 -0.08363 2.06588 A18 1.92386 -0.00448 0.00077 0.00159 0.00056 1.92443 A19 1.95203 -0.00693 0.04176 -0.04294 -0.00041 1.95162 A20 1.36273 0.01698 -0.03012 0.08215 0.05370 1.41643 A21 2.01426 0.01259 0.00881 0.00955 0.01457 2.02882 A22 1.96462 -0.00726 0.00672 -0.02736 -0.02032 1.94430 A23 1.90668 -0.00103 0.00372 0.00878 0.01231 1.91899 A24 1.97908 0.00870 -0.01763 -0.00106 -0.01837 1.96072 A25 1.87133 0.00100 -0.00246 -0.00084 -0.00332 1.86801 A26 1.81579 0.00206 0.01492 0.01147 0.02597 1.84176 A27 1.92211 -0.00380 -0.00461 0.00915 0.00458 1.92669 A28 2.23105 0.00023 0.14235 -0.20547 -0.05952 2.17153 A29 2.80930 0.02812 0.18422 -0.21591 -0.02889 2.78040 A30 2.02413 0.00570 -0.00169 -0.01043 -0.01240 2.01173 A31 2.11353 -0.01267 0.00012 -0.00248 -0.00260 2.11093 A32 2.07232 0.00541 -0.00225 -0.00092 -0.00379 2.06853 A33 2.07790 0.00056 0.00328 0.00600 0.00859 2.08648 A34 2.08099 0.00027 0.00235 0.00319 0.00486 2.08584 A35 2.06962 0.00166 -0.00844 0.01253 0.00389 2.07351 A36 2.09318 -0.00334 -0.00488 0.00355 -0.00137 2.09181 A37 2.09006 -0.00316 -0.00731 -0.00017 -0.00749 2.08257 A38 2.08279 0.00675 0.00968 -0.00325 0.00650 2.08928 A39 1.99043 0.00380 -0.00444 0.01763 0.01229 2.00271 A40 2.13683 0.00089 0.00265 -0.00165 0.00153 2.13837 A41 2.07969 -0.00351 0.00516 0.00048 0.00486 2.08455 D1 -0.06551 -0.00120 -0.00171 0.02495 0.02197 -0.04354 D2 -2.73534 -0.00385 0.00597 0.01690 0.02025 -2.71509 D3 3.07198 0.00077 -0.00583 0.02167 0.01637 3.08834 D4 0.40215 -0.00188 0.00185 0.01362 0.01465 0.41680 D5 0.19874 -0.00134 0.00025 -0.01096 -0.00938 0.18936 D6 -2.93909 -0.00314 0.00398 -0.00797 -0.00431 -2.94341 D7 -0.08597 0.00419 0.00228 -0.02420 -0.02148 -0.10745 D8 -2.61066 -0.00798 0.00877 -0.04222 -0.03573 -2.64639 D9 2.58903 0.01265 -0.00326 0.01421 0.00244 2.59147 D10 2.53426 0.00725 -0.00575 -0.01221 -0.01526 2.51900 D11 0.00957 -0.00492 0.00074 -0.03023 -0.02951 -0.01994 D12 -1.07392 0.01570 -0.01129 0.02620 0.00866 -1.06526 D13 0.20614 -0.00592 -0.00236 0.01440 0.01235 0.21849 D14 -2.89526 -0.00784 -0.00968 -0.02079 -0.02755 -2.92281 D15 2.76620 0.00419 -0.00172 -0.00004 -0.01756 2.74864 D16 -0.33520 0.00227 -0.00905 -0.03523 -0.05745 -0.39265 D17 -2.28748 0.00866 0.02643 0.02643 0.05726 -2.23022 D18 0.89430 0.00674 0.01911 -0.00876 0.01737 0.91167 D19 -1.15815 0.05447 0.07900 -0.02047 0.08901 -1.06914 D20 1.33187 0.04579 0.05749 -0.02072 0.05995 1.39183 D21 -0.25102 0.00417 0.00064 -0.00148 -0.00200 -0.25302 D22 2.85501 0.00596 0.00723 0.02974 0.03330 2.88831 D23 3.02876 -0.01448 0.03237 -0.07213 -0.04170 2.98706 D24 0.95204 -0.01048 0.02866 -0.05974 -0.03287 0.91917 D25 -1.19893 -0.01089 0.04395 -0.07740 -0.03498 -1.23391 D26 0.68747 -0.00163 0.01356 -0.05080 -0.03589 0.65158 D27 -1.38925 0.00237 0.00984 -0.03841 -0.02706 -1.41632 D28 2.74296 0.00196 0.02513 -0.05607 -0.02917 2.71379 D29 -1.78921 0.00807 -0.01559 0.06000 0.04436 -1.74485 D30 2.41725 0.01208 -0.01930 0.07239 0.05319 2.47044 D31 0.26628 0.01167 -0.00402 0.05473 0.05108 0.31736 D32 0.97176 0.05400 0.10441 0.06772 0.16034 1.13211 D33 1.11246 0.00771 -0.02589 -0.00819 -0.02282 1.08964 D34 -2.87372 0.03557 0.10887 0.01395 0.11106 -2.76265 D35 -2.73302 -0.01072 -0.02142 -0.06195 -0.07210 -2.80512 D36 -0.90466 0.05545 0.10412 0.05528 0.14595 -0.75871 D37 -0.76396 0.00916 -0.02617 -0.02063 -0.03721 -0.80117 D38 2.99363 -0.00710 0.02560 -0.01576 0.00948 3.00312 D39 0.26596 -0.00936 0.01566 -0.05865 -0.04373 0.22224 D40 -1.43648 0.01525 -0.03372 0.14051 0.10526 -1.33122 D41 2.11903 0.01299 -0.04366 0.09762 0.05205 2.17109 D42 0.46079 0.01408 -0.00078 0.12763 0.12855 0.58934 D43 -2.26688 0.01182 -0.01072 0.08474 0.07534 -2.19154 D44 2.81146 0.00165 0.00176 0.01815 0.01936 2.83083 D45 -0.73701 -0.00098 -0.00868 -0.01872 -0.02814 -0.76514 D46 -1.33154 -0.00092 0.00970 -0.00843 0.00105 -1.33049 D47 1.40317 -0.00354 -0.00075 -0.04529 -0.04645 1.35672 D48 0.66899 -0.00037 0.01250 0.00060 0.01307 0.68207 D49 -2.87948 -0.00300 0.00205 -0.03627 -0.03443 -2.91391 D50 -2.87061 0.00085 0.00975 0.04795 0.05789 -2.81272 D51 0.62259 -0.00690 0.01781 -0.01996 -0.00225 0.62034 D52 -0.14680 -0.00194 -0.00083 0.00794 0.00696 -0.13984 D53 -2.93678 -0.00969 0.00724 -0.05997 -0.05317 -2.98996 D54 0.13669 -0.00503 -0.00671 -0.04772 -0.05458 0.08211 D55 -2.80650 -0.00604 0.00781 -0.04846 -0.04063 -2.84712 D56 2.92604 0.00280 -0.01459 0.02089 0.00629 2.93234 D57 -0.01715 0.00178 -0.00008 0.02016 0.02025 0.00311 D58 2.90948 0.00193 -0.00175 0.02370 0.02192 2.93140 D59 0.20200 -0.00215 -0.01007 -0.02508 -0.03529 0.16671 D60 -0.43016 0.00292 -0.01593 0.02487 0.00873 -0.42142 D61 -3.13764 -0.00116 -0.02425 -0.02392 -0.04848 3.09707 Item Value Threshold Converged? Maximum Force 0.087977 0.000450 NO RMS Force 0.016786 0.000300 NO Maximum Displacement 0.612486 0.001800 NO RMS Displacement 0.164055 0.001200 NO Predicted change in Energy=-2.926994D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.143175 -0.416687 -0.128663 2 6 0 0.563792 0.943141 0.053984 3 6 0 -0.808302 0.825472 0.081745 4 6 0 -1.141161 -0.592793 -0.233757 5 8 0 0.071445 -1.292874 -0.143752 6 1 0 1.116151 1.784142 -0.285831 7 1 0 -1.409618 1.608607 -0.232465 8 8 0 2.285394 -0.768939 -0.255354 9 8 0 -2.161751 -1.125390 -0.512346 10 6 0 -1.069248 2.238799 2.243009 11 6 0 0.420878 2.472328 2.451441 12 1 0 -1.352377 2.154253 1.182838 13 1 0 -1.761033 2.844208 2.792774 14 1 0 0.644341 2.704455 3.488520 15 1 0 0.748362 3.316793 1.860155 16 1 0 2.293445 1.426698 1.961699 17 1 0 1.575622 -0.789710 2.570405 18 1 0 -0.806628 -1.306012 2.708352 19 1 0 -2.432316 0.391825 2.185329 20 6 0 1.248110 1.244840 2.122966 21 6 0 0.859242 0.005129 2.538381 22 6 0 -0.487500 -0.292022 2.573491 23 6 0 -1.389124 0.640782 2.195635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489354 0.000000 3 C 2.322820 1.377409 0.000000 4 C 2.293523 2.312736 1.490574 0.000000 5 O 1.384391 2.298100 2.304819 1.403077 0.000000 6 H 2.206599 1.062007 2.181211 3.278412 3.252633 7 H 3.260267 2.102200 1.036151 2.217708 3.258835 8 O 1.201997 2.447615 3.496674 3.431147 2.277835 9 O 3.401766 3.468160 2.447576 1.184431 2.269599 10 C 4.191808 3.022810 2.595506 3.762639 4.412541 11 C 3.940185 2.847216 3.136635 4.364083 4.586270 12 H 3.815435 2.532352 1.809443 3.098001 3.958509 13 H 5.253823 4.064461 3.511791 4.621375 5.394127 14 H 4.803580 3.860668 4.152935 5.283484 5.431413 15 H 4.248546 2.988402 3.434039 4.820749 5.071774 16 H 3.015095 2.620096 3.676483 4.549163 4.094664 17 H 2.758827 3.218532 3.805960 3.909348 3.143623 18 H 3.555460 3.739306 3.382646 3.045751 2.984239 19 H 4.335019 3.717962 2.692682 2.913508 3.812040 20 C 2.800271 2.200000 2.927675 3.826180 3.600353 21 C 2.715083 2.671963 3.080378 3.470428 3.082089 22 C 3.158525 2.996458 2.749637 2.897995 2.949157 23 C 3.596268 2.914099 2.200000 2.735898 3.368237 6 7 8 9 10 6 H 0.000000 7 H 2.532424 0.000000 8 O 2.808252 4.393900 0.000000 9 O 4.388773 2.849346 4.468803 0.000000 10 C 3.373087 2.577007 5.151886 4.483671 0.000000 11 C 2.906831 3.361559 4.616164 5.328938 1.522648 12 H 2.896136 1.517922 4.883321 3.779522 1.100579 13 H 4.345082 3.286681 6.222499 5.180936 1.071134 14 H 3.913478 4.389232 5.364151 6.208767 2.168991 15 H 2.662620 3.457432 4.850881 5.816400 2.147640 16 H 2.562260 4.308145 3.120290 5.699370 3.470785 17 H 3.872197 4.745488 2.913610 4.856335 4.034153 18 H 4.712883 4.184137 4.316550 3.498840 3.584857 19 H 4.542774 2.893474 5.437012 3.106863 2.296212 20 C 2.471955 3.569860 3.284459 4.918334 2.524384 21 C 3.347695 3.923831 3.230797 4.439753 2.965737 22 C 3.880448 3.512275 3.989831 3.608324 2.617767 23 C 3.706933 2.613958 4.636458 3.324075 1.630406 11 12 13 14 15 11 C 0.000000 12 H 2.203398 0.000000 13 H 2.239540 1.798592 0.000000 14 H 1.085979 3.099318 2.507871 0.000000 15 H 1.081659 2.494667 2.718489 1.742800 0.000000 16 H 2.199931 3.798418 4.374793 2.585226 2.443369 17 H 3.462438 4.377835 4.938429 3.730873 4.248786 18 H 3.981034 3.820795 4.259383 4.335646 4.950532 19 H 3.541190 2.297261 2.614152 4.063543 4.333346 20 C 1.516224 2.910912 3.472976 2.088002 2.147512 21 C 2.507347 3.368604 3.871812 2.869723 3.382219 22 C 2.912332 2.943839 3.392037 3.331249 3.880690 23 C 2.587684 1.821457 2.313002 3.172582 3.441284 16 17 18 19 20 16 H 0.000000 17 H 2.407957 0.000000 18 H 4.199482 2.441457 0.000000 19 H 4.842911 4.196174 2.408125 0.000000 20 C 1.073221 2.108758 3.327383 3.778500 0.000000 21 C 2.100085 1.070512 2.126759 3.332947 1.364064 22 C 3.325950 2.122304 1.071544 2.097767 2.361623 23 C 3.772758 3.313077 2.095754 1.072537 2.706506 21 22 23 21 C 0.000000 22 C 1.379582 0.000000 23 C 2.361499 1.351230 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.305097 1.213696 -0.253032 2 6 0 0.242221 0.607336 -1.102029 3 6 0 0.336141 -0.762692 -0.994990 4 6 0 1.556427 -1.065257 -0.194261 5 8 0 1.950010 0.158187 0.368680 6 1 0 -0.111074 1.149643 -1.944018 7 1 0 0.031641 -1.373096 -1.774924 8 8 0 1.614268 2.363836 -0.090587 9 8 0 2.150664 -2.071791 -0.002823 10 6 0 -2.193120 -1.081735 -0.507441 11 6 0 -2.540049 0.400628 -0.533798 12 1 0 -1.365939 -1.347157 -1.183161 13 1 0 -2.992788 -1.792531 -0.558711 14 1 0 -3.451821 0.604108 0.019933 15 1 0 -2.709797 0.721881 -1.552606 16 1 0 -1.505131 2.298853 -0.127127 17 1 0 -0.385174 1.611682 1.890731 18 1 0 -0.069733 -0.762758 2.363218 19 1 0 -0.836023 -2.410463 0.783048 20 6 0 -1.470167 1.254614 0.118119 21 6 0 -0.897886 0.881747 1.298854 22 6 0 -0.685085 -0.459833 1.539941 23 6 0 -1.040862 -1.372176 0.608878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2488337 0.9013175 0.6792179 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 828.6435181405 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.11D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999611 -0.015754 -0.011938 -0.019681 Ang= -3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986579 0.077410 -0.001538 -0.143759 Ang= 18.80 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.545206033 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0016 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 0.015114311 0.000497777 -0.004884646 2 6 0.007271378 -0.003823723 0.005605973 3 6 0.023942491 -0.051377532 -0.023387803 4 6 0.011023886 0.012945932 0.001888192 5 8 0.000607087 -0.002273940 -0.001170440 6 1 0.001610165 0.005356420 0.001954175 7 1 -0.023569859 0.009347353 -0.009895085 8 8 -0.017516950 0.003595745 0.002743214 9 8 -0.010041297 -0.005981331 -0.000205679 10 6 -0.020027216 -0.062084844 -0.046209459 11 6 -0.001522821 0.005597049 -0.001197840 12 1 0.009075608 0.075183367 0.035520636 13 1 0.000489674 -0.003552518 0.011136599 14 1 -0.003319304 0.001297189 0.001276823 15 1 0.001690979 0.001281905 -0.000128777 16 1 0.001132836 -0.000715848 -0.001061407 17 1 0.001517829 -0.000334535 0.003578140 18 1 0.001132703 -0.001649687 0.000601552 19 1 -0.001061948 0.000183668 -0.006586414 20 6 0.006979337 0.008151160 -0.010019067 21 6 0.001613901 -0.009725618 -0.001269405 22 6 0.001162790 -0.017281286 0.015370213 23 6 -0.007305581 0.035363297 0.026340505 ------------------------------------------------------------------- Cartesian Forces: Max 0.075183367 RMS 0.017914682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025533562 RMS 0.006526745 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 14 16 DE= -3.19D-02 DEPred=-2.93D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.91D-01 DXNew= 5.0454D+00 2.0730D+00 Trust test= 1.09D+00 RLast= 6.91D-01 DXMaxT set to 3.00D+00 ITU= 1 0 0 0 0 0 0 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00982 0.01056 0.01139 0.01422 Eigenvalues --- 0.01520 0.01707 0.02026 0.02145 0.02197 Eigenvalues --- 0.02243 0.02671 0.02831 0.03006 0.03198 Eigenvalues --- 0.04163 0.05213 0.05505 0.06732 0.07984 Eigenvalues --- 0.09380 0.10026 0.11943 0.12973 0.13561 Eigenvalues --- 0.14258 0.14771 0.15442 0.15504 0.15806 Eigenvalues --- 0.17568 0.18642 0.19667 0.21500 0.23564 Eigenvalues --- 0.24629 0.25013 0.25038 0.27364 0.28917 Eigenvalues --- 0.30508 0.32883 0.33253 0.33271 0.34011 Eigenvalues --- 0.34098 0.34968 0.35047 0.35058 0.35767 Eigenvalues --- 0.37302 0.41714 0.43422 0.44984 0.50516 Eigenvalues --- 0.54122 0.55030 0.63377 0.85198 1.07407 Eigenvalues --- 1.124941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.61762028D-02 EMin= 7.43291018D-03 Quartic linear search produced a step of 0.35118. Iteration 1 RMS(Cart)= 0.07712948 RMS(Int)= 0.00668715 Iteration 2 RMS(Cart)= 0.00881489 RMS(Int)= 0.00326204 Iteration 3 RMS(Cart)= 0.00015850 RMS(Int)= 0.00326078 Iteration 4 RMS(Cart)= 0.00000219 RMS(Int)= 0.00326078 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00326078 Iteration 1 RMS(Cart)= 0.00205982 RMS(Int)= 0.00040248 Iteration 2 RMS(Cart)= 0.00037732 RMS(Int)= 0.00043209 Iteration 3 RMS(Cart)= 0.00007097 RMS(Int)= 0.00044375 Iteration 4 RMS(Cart)= 0.00001340 RMS(Int)= 0.00044614 Iteration 5 RMS(Cart)= 0.00000253 RMS(Int)= 0.00044660 Iteration 6 RMS(Cart)= 0.00000048 RMS(Int)= 0.00044669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81447 -0.00292 -0.00517 -0.00460 -0.00977 2.80470 R2 2.61612 0.00056 0.00517 -0.00145 0.00375 2.61987 R3 2.27144 -0.01799 0.00711 -0.00738 -0.00027 2.27117 R4 2.60293 0.00528 0.01699 0.00272 0.02057 2.62350 R5 2.00690 0.00445 -0.00385 0.00864 0.00479 2.01169 R6 4.15740 -0.00626 0.00000 0.00000 0.00000 4.15740 R7 2.81678 -0.00612 0.01525 -0.03430 -0.01923 2.79755 R8 1.95804 0.02524 -0.00104 0.07159 0.06813 2.02617 R9 3.41935 0.02505 0.05950 0.15333 0.21967 3.63902 R10 4.15740 0.01887 0.00000 0.00000 0.00000 4.15740 R11 2.65143 0.00036 0.00112 0.00064 0.00202 2.65345 R12 2.23825 0.01139 -0.00164 -0.00034 -0.00198 2.23627 R13 2.86846 0.01051 0.02430 0.07168 0.09606 2.96452 R14 2.87739 0.00424 -0.00756 -0.00523 -0.01131 2.86608 R15 2.07979 -0.02553 0.06265 -0.08880 -0.01897 2.06082 R16 2.02415 0.00339 0.00107 0.00963 0.01071 2.03486 R17 3.08102 -0.02009 0.00038 -0.02668 -0.02281 3.05821 R18 2.05220 0.00081 -0.00123 0.00315 0.00191 2.05412 R19 2.04404 0.00158 -0.00396 0.00441 0.00045 2.04449 R20 2.86525 0.00481 -0.01606 0.01592 -0.00031 2.86494 R21 2.02809 0.00114 -0.00364 0.00459 0.00096 2.02905 R22 2.02297 0.00137 -0.00059 0.00314 0.00255 2.02553 R23 2.02492 0.00130 -0.00352 0.00331 -0.00020 2.02472 R24 2.02680 0.00105 -0.02667 -0.00158 -0.02825 1.99855 R25 2.57771 0.01339 -0.00860 0.02120 0.01166 2.58937 R26 2.60703 0.00714 0.00174 -0.02019 -0.02096 2.58607 R27 2.55346 0.02160 -0.00138 0.02175 0.01880 2.57225 A1 1.85255 0.00067 0.00107 0.00007 0.00105 1.85360 A2 2.27860 0.00155 -0.00021 0.00808 0.00776 2.28636 A3 2.15200 -0.00221 -0.00086 -0.00792 -0.00889 2.14311 A4 1.88808 -0.00152 0.00070 -0.00869 -0.00836 1.87973 A5 2.07311 0.00177 0.00285 0.00766 0.01007 2.08318 A6 2.20458 -0.00031 -0.00071 -0.00545 -0.00579 2.19879 A7 1.87493 0.00063 -0.00336 0.01216 0.00909 1.88402 A8 2.10298 -0.00119 -0.02228 -0.04948 -0.06366 2.03932 A9 1.82250 -0.00221 -0.01100 -0.02750 -0.04502 1.77748 A10 2.12394 0.00246 0.02462 0.03382 0.05177 2.17571 A11 2.43471 0.00356 0.01808 0.03379 0.05792 2.49264 A12 1.84230 0.00093 -0.00495 0.00187 -0.00348 1.83882 A13 2.30508 0.00006 0.00203 0.00370 0.00584 2.31092 A14 2.13580 -0.00098 0.00304 -0.00557 -0.00246 2.13335 A15 1.93260 -0.00057 0.00605 -0.00243 0.00410 1.93670 A16 1.97730 -0.00039 0.05093 0.02934 0.07151 2.04881 A17 2.06588 -0.00138 -0.03339 -0.02339 -0.05613 2.00975 A18 1.92443 0.00115 -0.00023 -0.00648 -0.01551 1.90892 A19 1.95162 -0.00308 -0.02308 -0.01890 -0.03754 1.91407 A20 1.41643 0.01332 0.03540 0.09924 0.13987 1.55630 A21 2.02882 -0.00534 0.00028 -0.04083 -0.04969 1.97913 A22 1.94430 -0.00249 -0.01083 -0.02932 -0.03956 1.90474 A23 1.91899 -0.00169 0.00228 0.01189 0.01095 1.92994 A24 1.96072 0.00472 0.00323 0.00217 0.00922 1.96993 A25 1.86801 0.00069 0.00019 -0.00107 -0.00030 1.86771 A26 1.84176 -0.00204 0.00093 -0.00358 -0.00455 1.83721 A27 1.92669 0.00064 0.00414 0.01915 0.02202 1.94872 A28 2.17153 -0.00717 -0.09909 -0.11396 -0.20361 1.96791 A29 2.78040 -0.00311 -0.11133 -0.11824 -0.22227 2.55814 A30 2.01173 0.00481 -0.00342 0.00655 0.00317 2.01490 A31 2.11093 -0.00673 -0.00098 -0.02274 -0.02429 2.08664 A32 2.06853 0.00095 -0.00010 0.00048 -0.00110 2.06743 A33 2.08648 -0.00004 0.00122 0.00583 0.00614 2.09262 A34 2.08584 0.00128 0.00042 0.00125 0.00107 2.08691 A35 2.07351 -0.00043 0.00600 0.00310 0.00779 2.08130 A36 2.09181 -0.00021 0.00220 -0.00206 0.00028 2.09208 A37 2.08257 0.00374 0.00139 0.01204 0.01407 2.09664 A38 2.08928 -0.00359 -0.00304 -0.01398 -0.01819 2.07109 A39 2.00271 -0.00231 0.00675 -0.01208 -0.00835 1.99437 A40 2.13837 0.00320 -0.00092 0.00488 0.00886 2.14723 A41 2.08455 -0.00092 -0.00113 0.00460 0.00173 2.08628 D1 -0.04354 -0.00125 0.00865 -0.02185 -0.01295 -0.05649 D2 -2.71509 -0.00096 0.00384 -0.00788 -0.00324 -2.71833 D3 3.08834 0.00023 0.00895 0.00484 0.01359 3.10194 D4 0.41680 0.00052 0.00413 0.01880 0.02330 0.44010 D5 0.18936 0.00032 -0.00343 0.00705 0.00314 0.19250 D6 -2.94341 -0.00105 -0.00370 -0.01731 -0.02080 -2.96421 D7 -0.10745 0.00132 -0.00880 0.02512 0.01661 -0.09084 D8 -2.64639 -0.00244 -0.01736 0.01494 -0.00138 -2.64777 D9 2.59147 0.00513 0.00265 0.06085 0.06581 2.65728 D10 2.51900 0.00168 -0.00220 0.01421 0.01145 2.53045 D11 -0.01994 -0.00208 -0.01077 0.00403 -0.00654 -0.02648 D12 -1.06526 0.00549 0.00924 0.04994 0.06065 -1.00462 D13 0.21849 -0.00103 0.00563 -0.02025 -0.01531 0.20318 D14 -2.92281 -0.00116 -0.00436 -0.02507 -0.03103 -2.95383 D15 2.74864 0.00125 -0.00522 -0.04494 -0.04572 2.70292 D16 -0.39265 0.00111 -0.01521 -0.04976 -0.06144 -0.45409 D17 -2.23022 -0.00377 0.00559 -0.04411 -0.03832 -2.26854 D18 0.91167 -0.00390 -0.00440 -0.04892 -0.05404 0.85764 D19 -1.06914 -0.00379 -0.01214 -0.05872 -0.07508 -1.14422 D20 1.39183 -0.00049 -0.01052 -0.02664 -0.04237 1.34945 D21 -0.25302 0.00028 -0.00105 0.00758 0.00720 -0.24582 D22 2.88831 0.00040 0.00772 0.01182 0.02092 2.90923 D23 2.98706 -0.01017 -0.03242 -0.10038 -0.13828 2.84878 D24 0.91917 -0.00839 -0.02728 -0.08835 -0.12034 0.79883 D25 -1.23391 -0.01130 -0.03642 -0.12330 -0.16430 -1.39821 D26 0.65158 -0.00327 -0.02005 -0.07831 -0.09709 0.55449 D27 -1.41632 -0.00149 -0.01491 -0.06627 -0.07915 -1.49547 D28 2.71379 -0.00441 -0.02405 -0.10122 -0.12311 2.59068 D29 -1.74485 0.00545 0.02414 0.02129 0.04687 -1.69798 D30 2.47044 0.00723 0.02928 0.03333 0.06481 2.53525 D31 0.31736 0.00432 0.02014 -0.00162 0.02085 0.33821 D32 1.13211 0.00183 -0.00104 0.06119 0.06601 1.19811 D33 1.08964 0.00834 0.00620 0.10306 0.11225 1.20188 D34 -2.76265 -0.00391 -0.02080 0.03658 0.01469 -2.74796 D35 -2.80512 0.00259 -0.01356 0.07845 0.06093 -2.74419 D36 -0.75871 -0.00479 -0.00593 0.02897 0.01119 -0.74752 D37 -0.80117 0.00172 0.00131 0.07084 0.05742 -0.74375 D38 3.00312 -0.00024 -0.01073 0.04124 0.03171 3.03483 D39 0.22224 0.00014 -0.02396 0.04840 0.02480 0.24704 D40 -1.33122 0.00378 0.05549 0.10595 0.15725 -1.17396 D41 2.17109 0.00416 0.04226 0.11311 0.15034 2.32143 D42 0.58934 0.00651 0.04557 0.13074 0.17629 0.76563 D43 -2.19154 0.00688 0.03235 0.13790 0.16938 -2.02216 D44 2.83083 -0.00040 0.00583 0.01021 0.01416 2.84499 D45 -0.76514 -0.00226 -0.00511 -0.02563 -0.03393 -0.79907 D46 -1.33049 -0.00205 -0.00496 -0.02682 -0.03186 -1.36235 D47 1.35672 -0.00391 -0.01590 -0.06267 -0.07995 1.27677 D48 0.68207 -0.00204 -0.00227 -0.02077 -0.02398 0.65808 D49 -2.91391 -0.00390 -0.01322 -0.05661 -0.07207 -2.98598 D50 -2.81272 0.00079 0.01498 0.05743 0.07230 -2.74042 D51 0.62034 -0.00249 -0.01057 0.01849 0.00732 0.62766 D52 -0.13984 -0.00025 0.00290 0.02170 0.02360 -0.11624 D53 -2.98996 -0.00353 -0.02265 -0.01724 -0.04138 -3.03134 D54 0.08211 -0.00283 -0.01548 -0.04348 -0.06003 0.02208 D55 -2.84712 -0.00295 -0.01855 -0.02346 -0.04221 -2.88933 D56 2.93234 0.00023 0.01023 -0.00377 0.00559 2.93793 D57 0.00311 0.00011 0.00716 0.01624 0.02342 0.02652 D58 2.93140 -0.00163 0.00866 -0.03746 -0.02942 2.90199 D59 0.16671 -0.00102 -0.00686 -0.02671 -0.03481 0.13191 D60 -0.42142 -0.00199 0.01182 -0.05906 -0.04899 -0.47041 D61 3.09707 -0.00138 -0.00370 -0.04832 -0.05438 3.04270 Item Value Threshold Converged? Maximum Force 0.027638 0.000450 NO RMS Force 0.006279 0.000300 NO Maximum Displacement 0.287140 0.001800 NO RMS Displacement 0.082502 0.001200 NO Predicted change in Energy=-1.943499D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.180156 -0.313950 -0.168540 2 6 0 0.536227 1.009995 0.019407 3 6 0 -0.836442 0.808432 0.069543 4 6 0 -1.098073 -0.621404 -0.210990 5 8 0 0.156513 -1.248664 -0.146300 6 1 0 1.027343 1.884552 -0.337244 7 1 0 -1.457071 1.618066 -0.260507 8 8 0 2.335519 -0.616990 -0.301784 9 8 0 -2.092856 -1.221450 -0.436267 10 6 0 -1.043456 2.230330 2.180778 11 6 0 0.446342 2.416377 2.395623 12 1 0 -1.413852 2.289251 1.156759 13 1 0 -1.675609 2.813225 2.828939 14 1 0 0.631040 2.629627 3.445368 15 1 0 0.808753 3.265517 1.831598 16 1 0 2.299887 1.311567 1.955300 17 1 0 1.511846 -0.849148 2.703631 18 1 0 -0.874621 -1.293793 2.835609 19 1 0 -2.428747 0.434652 2.150031 20 6 0 1.245785 1.163519 2.096173 21 6 0 0.814848 -0.044567 2.578218 22 6 0 -0.528370 -0.298615 2.641431 23 6 0 -1.394266 0.650514 2.191781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484184 0.000000 3 C 2.320150 1.388294 0.000000 4 C 2.299273 2.320665 1.480399 0.000000 5 O 1.386373 2.296341 2.294383 1.404146 0.000000 6 H 2.210255 1.064539 2.190252 3.288335 3.257583 7 H 3.270492 2.102698 1.072204 2.268603 3.291632 8 O 1.201853 2.446977 3.497292 3.434795 2.274039 9 O 3.407028 3.478371 2.440254 1.183384 2.268145 10 C 4.115472 2.942132 2.553813 3.722355 4.354150 11 C 3.816819 2.762679 3.105104 4.290427 4.469665 12 H 3.906655 2.594778 1.925685 3.231465 4.084220 13 H 5.188401 4.004663 3.512501 4.622921 5.357953 14 H 4.693240 3.790700 4.106878 5.189218 5.307202 15 H 4.117168 2.906146 3.442204 4.787097 4.971451 16 H 2.899448 2.636119 3.694019 4.469375 3.945321 17 H 2.940377 3.407830 3.898775 3.918999 3.180982 18 H 3.769233 3.902426 3.474469 3.127907 3.155481 19 H 4.354350 3.696167 2.646428 2.908671 3.845811 20 C 2.704838 2.200000 2.927283 3.742008 3.468981 21 C 2.784008 2.781591 3.122149 3.430989 3.050616 22 C 3.288653 3.117826 2.816926 2.926612 3.023757 23 C 3.623390 2.928351 2.200000 2.734742 3.387981 6 7 8 9 10 6 H 0.000000 7 H 2.499843 0.000000 8 O 2.823172 4.402377 0.000000 9 O 4.403714 2.915127 4.471460 0.000000 10 C 3.278445 2.550650 5.068315 4.457011 0.000000 11 C 2.844110 3.363824 4.477311 5.263166 1.516664 12 H 2.890546 1.568757 4.963000 3.914562 1.090541 13 H 4.265337 3.319766 6.136526 5.207136 1.076800 14 H 3.875609 4.372296 5.242797 6.108804 2.136015 15 H 2.580450 3.496420 4.685744 5.804775 2.150398 16 H 2.683922 4.372468 2.969012 5.606421 3.474608 17 H 4.117619 4.867005 3.124876 4.794939 4.035608 18 H 4.877125 4.290001 4.539416 3.492063 3.588420 19 H 4.498145 2.855752 5.460365 3.089407 2.268136 20 C 2.547376 3.614691 3.179297 4.821603 2.527028 21 C 3.502367 3.998040 3.306739 4.350507 2.964187 22 C 4.007364 3.599639 4.118949 3.573719 2.621656 23 C 3.712547 2.637010 4.662159 3.301350 1.618335 11 12 13 14 15 11 C 0.000000 12 H 2.238586 0.000000 13 H 2.201801 1.771794 0.000000 14 H 1.086992 3.087907 2.394644 0.000000 15 H 1.081898 2.519618 2.715016 1.743614 0.000000 16 H 2.202298 3.922421 4.338524 2.596658 2.461036 17 H 3.448743 4.560929 4.856805 3.664406 4.264417 18 H 3.962814 3.993434 4.184402 4.246415 4.962770 19 H 3.500527 2.335838 2.585680 3.982224 4.312378 20 C 1.516059 3.037012 3.434097 2.085117 2.163190 21 C 2.495072 3.526238 3.798975 2.817276 3.393248 22 C 2.895111 3.112134 3.321877 3.250407 3.891884 23 C 2.558840 1.938327 2.272101 3.096810 3.438206 16 17 18 19 20 16 H 0.000000 17 H 2.418615 0.000000 18 H 4.200041 2.431122 0.000000 19 H 4.813199 4.181255 2.423396 0.000000 20 C 1.073729 2.119109 3.328854 3.746510 0.000000 21 C 2.105343 1.071862 2.116866 3.306645 1.370235 22 C 3.326034 2.114105 1.071436 2.095373 2.362788 23 C 3.760276 3.310055 2.113025 1.057588 2.691131 21 22 23 21 C 0.000000 22 C 1.368492 0.000000 23 C 2.347904 1.361178 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299925 1.218094 -0.258043 2 6 0 0.254126 0.627163 -1.129768 3 6 0 0.350434 -0.754019 -1.027674 4 6 0 1.532821 -1.068463 -0.194207 5 8 0 1.919801 0.153815 0.378427 6 1 0 -0.082809 1.169362 -1.981672 7 1 0 0.034393 -1.325579 -1.878002 8 8 0 1.608840 2.362957 -0.062309 9 8 0 2.104099 -2.080008 0.031218 10 6 0 -2.162663 -0.974781 -0.630723 11 6 0 -2.441053 0.512950 -0.533648 12 1 0 -1.457986 -1.304477 -1.394929 13 1 0 -3.036531 -1.603712 -0.647996 14 1 0 -3.351508 0.668404 0.039465 15 1 0 -2.609915 0.933116 -1.516221 16 1 0 -1.356791 2.330460 0.075573 17 1 0 -0.425936 1.420368 2.113941 18 1 0 -0.226663 -0.986724 2.390621 19 1 0 -0.916091 -2.436414 0.575149 20 6 0 -1.362064 1.266375 0.219060 21 6 0 -0.887964 0.764852 1.402803 22 6 0 -0.765146 -0.589737 1.553715 23 6 0 -1.090430 -1.395586 0.506048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2258812 0.9140093 0.6944140 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 829.1351938860 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.89D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999729 -0.020756 0.006361 0.008397 Ang= -2.67 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.565698973 A.U. after 15 cycles NFock= 15 Conv=0.47D-08 -V/T= 2.0017 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 0.016741485 -0.002841717 -0.003591242 2 6 0.005052062 -0.015231917 0.011362607 3 6 0.014966693 -0.012562928 -0.020040711 4 6 0.012955214 0.008927607 0.001315667 5 8 -0.001626133 -0.001734530 -0.001410631 6 1 0.000873010 0.003739297 0.004922823 7 1 -0.011078014 -0.017560622 0.000219254 8 8 -0.016187840 0.003507215 0.000840141 9 8 -0.012131799 -0.007256495 -0.001392216 10 6 -0.031389475 -0.051052711 -0.022341589 11 6 0.002178168 0.009653409 0.002570246 12 1 0.014114416 0.053344678 0.029054766 13 1 0.001975003 -0.003537694 0.008429772 14 1 -0.001891810 0.002261163 0.000343954 15 1 0.002634024 -0.000679210 -0.000660924 16 1 0.000112653 -0.001129760 -0.002729323 17 1 0.001102546 0.000461527 0.000295501 18 1 -0.000725355 -0.000608601 0.001327174 19 1 -0.012524561 -0.003070060 -0.004347357 20 6 0.004330904 0.012340926 -0.012567038 21 6 0.013714725 -0.007962456 -0.000647599 22 6 -0.006109181 -0.009688924 0.004855403 23 6 0.002913263 0.040681803 0.004191321 ------------------------------------------------------------------- Cartesian Forces: Max 0.053344678 RMS 0.013976478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032209308 RMS 0.006344312 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -2.05D-02 DEPred=-1.94D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.08D-01 DXNew= 5.0454D+00 2.1233D+00 Trust test= 1.05D+00 RLast= 7.08D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 0 0 0 0 0 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00755 0.00975 0.01054 0.01130 0.01301 Eigenvalues --- 0.01515 0.01714 0.01914 0.02134 0.02200 Eigenvalues --- 0.02365 0.02665 0.02807 0.03187 0.03347 Eigenvalues --- 0.03704 0.04808 0.05631 0.06614 0.08036 Eigenvalues --- 0.09375 0.10207 0.12865 0.13302 0.14170 Eigenvalues --- 0.14333 0.14762 0.15647 0.15721 0.16071 Eigenvalues --- 0.18791 0.18807 0.20993 0.24603 0.24922 Eigenvalues --- 0.24944 0.25656 0.27040 0.27956 0.29861 Eigenvalues --- 0.31252 0.32833 0.33282 0.34061 0.34109 Eigenvalues --- 0.34432 0.34980 0.35053 0.35095 0.35215 Eigenvalues --- 0.36560 0.43224 0.45010 0.46718 0.49486 Eigenvalues --- 0.52274 0.56433 0.61699 1.01773 1.06523 Eigenvalues --- 1.201281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.60605377D-02 EMin= 7.55376507D-03 Quartic linear search produced a step of 0.63107. Iteration 1 RMS(Cart)= 0.04422629 RMS(Int)= 0.01850808 Iteration 2 RMS(Cart)= 0.02997858 RMS(Int)= 0.00520293 Iteration 3 RMS(Cart)= 0.00067181 RMS(Int)= 0.00518304 Iteration 4 RMS(Cart)= 0.00000704 RMS(Int)= 0.00518304 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00518304 Iteration 1 RMS(Cart)= 0.00380754 RMS(Int)= 0.00073228 Iteration 2 RMS(Cart)= 0.00068332 RMS(Int)= 0.00078476 Iteration 3 RMS(Cart)= 0.00012386 RMS(Int)= 0.00080462 Iteration 4 RMS(Cart)= 0.00002249 RMS(Int)= 0.00080853 Iteration 5 RMS(Cart)= 0.00000408 RMS(Int)= 0.00080925 Iteration 6 RMS(Cart)= 0.00000074 RMS(Int)= 0.00080938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80470 0.00035 -0.00617 -0.00159 -0.00789 2.79681 R2 2.61987 -0.00133 0.00236 -0.00476 -0.00282 2.61705 R3 2.27117 -0.01654 -0.00017 -0.01092 -0.01109 2.26008 R4 2.62350 0.00241 0.01298 0.01345 0.02883 2.65233 R5 2.01169 0.00183 0.00302 0.00037 0.00340 2.01509 R6 4.15740 -0.01193 0.00000 0.00000 0.00000 4.15740 R7 2.79755 0.00118 -0.01213 0.00457 -0.00749 2.79006 R8 2.02617 -0.00452 0.04299 -0.03155 0.01086 2.03703 R9 3.63902 0.03221 0.13862 0.25183 0.39421 4.03323 R10 4.15740 0.00135 0.00000 0.00000 0.00000 4.15740 R11 2.65345 -0.00211 0.00127 -0.00394 -0.00237 2.65108 R12 2.23627 0.01414 -0.00125 0.00821 0.00696 2.24323 R13 2.96452 0.01268 0.06062 0.11342 0.18021 3.14473 R14 2.86608 0.00864 -0.00714 0.01669 0.00921 2.87529 R15 2.06082 -0.01663 -0.01197 -0.00523 -0.00791 2.05292 R16 2.03486 0.00200 0.00676 0.00626 0.01302 2.04787 R17 3.05821 -0.02790 -0.01439 -0.05020 -0.06091 2.99730 R18 2.05412 0.00045 0.00121 -0.00064 0.00057 2.05469 R19 2.04449 0.00069 0.00028 -0.00153 -0.00124 2.04326 R20 2.86494 -0.00106 -0.00020 -0.00655 -0.00585 2.85908 R21 2.02905 0.00031 0.00061 -0.00229 -0.00168 2.02738 R22 2.02553 0.00041 0.00161 -0.00198 -0.00037 2.02515 R23 2.02472 0.00104 -0.00013 -0.00203 -0.00215 2.02257 R24 1.99855 0.01305 -0.01783 0.03461 0.01678 2.01534 R25 2.58937 0.00936 0.00736 0.01900 0.02652 2.61589 R26 2.58607 0.01914 -0.01323 0.03619 0.02050 2.60658 R27 2.57225 0.01581 0.01186 0.00377 0.01275 2.58501 A1 1.85360 -0.00048 0.00066 -0.00623 -0.00581 1.84779 A2 2.28636 0.00113 0.00490 0.00997 0.01488 2.30123 A3 2.14311 -0.00066 -0.00561 -0.00340 -0.00899 2.13412 A4 1.87973 0.00338 -0.00527 0.01788 0.01258 1.89231 A5 2.08318 -0.00089 0.00635 0.00016 0.00566 2.08884 A6 2.19879 -0.00213 -0.00366 -0.00897 -0.01254 2.18625 A7 1.88402 -0.00628 0.00574 -0.02636 -0.02101 1.86301 A8 2.03932 0.00805 -0.04017 0.03068 0.00372 2.04304 A9 1.77748 0.00666 -0.02841 0.05681 0.01348 1.79096 A10 2.17571 0.00104 0.03267 -0.00290 0.02145 2.19717 A11 2.49264 0.00056 0.03655 -0.00665 0.04330 2.53593 A12 1.83882 0.00532 -0.00220 0.01748 0.01528 1.85410 A13 2.31092 -0.00284 0.00368 -0.00734 -0.00367 2.30725 A14 2.13335 -0.00248 -0.00155 -0.01017 -0.01187 2.12148 A15 1.93670 -0.00159 0.00258 -0.00046 0.00300 1.93969 A16 2.04881 -0.00697 0.04513 -0.01338 0.00722 2.05603 A17 2.00975 -0.00548 -0.03542 -0.05701 -0.08886 1.92089 A18 1.90892 0.00875 -0.00978 0.04100 0.02443 1.93335 A19 1.91407 0.00718 -0.02369 0.03589 0.02102 1.93509 A20 1.55630 0.00096 0.08827 0.05634 0.15505 1.71134 A21 1.97913 -0.00289 -0.03136 -0.03880 -0.08653 1.89260 A22 1.90474 -0.00177 -0.02496 -0.01470 -0.03764 1.86710 A23 1.92994 0.00130 0.00691 0.01752 0.02132 1.95126 A24 1.96993 0.00141 0.00582 -0.00648 0.00079 1.97072 A25 1.86771 -0.00015 -0.00019 -0.00281 -0.00260 1.86511 A26 1.83721 0.00208 -0.00287 0.01381 0.00967 1.84688 A27 1.94872 -0.00293 0.01390 -0.00798 0.00541 1.95413 A28 1.96791 0.00149 -0.12850 -0.09781 -0.21206 1.75585 A29 2.55814 -0.00622 -0.14026 -0.15682 -0.28491 2.27323 A30 2.01490 0.00429 0.00200 0.02183 0.02402 2.03891 A31 2.08664 -0.00540 -0.01533 -0.00998 -0.02622 2.06043 A32 2.06743 0.00146 -0.00069 0.00689 0.00487 2.07230 A33 2.09262 0.00025 0.00387 -0.00772 -0.00545 2.08717 A34 2.08691 0.00258 0.00067 0.00841 0.00753 2.09444 A35 2.08130 -0.00264 0.00492 0.00666 0.01077 2.09206 A36 2.09208 -0.00002 0.00017 -0.00215 -0.00114 2.09095 A37 2.09664 -0.00027 0.00888 -0.01153 -0.00115 2.09550 A38 2.07109 0.00029 -0.01148 0.01764 0.00306 2.07415 A39 1.99437 0.00128 -0.00527 0.01375 0.00455 1.99892 A40 2.14723 -0.00312 0.00559 -0.02506 -0.01453 2.13270 A41 2.08628 0.00227 0.00109 0.02596 0.02562 2.11190 D1 -0.05649 -0.00161 -0.00817 0.00866 0.00024 -0.05625 D2 -2.71833 -0.00172 -0.00205 -0.00545 -0.00660 -2.72492 D3 3.10194 -0.00102 0.00858 -0.01476 -0.00689 3.09505 D4 0.44010 -0.00112 0.01471 -0.02887 -0.01373 0.42637 D5 0.19250 -0.00005 0.00198 -0.01207 -0.01089 0.18160 D6 -2.96421 -0.00057 -0.01313 0.00912 -0.00433 -2.96854 D7 -0.09084 0.00267 0.01048 -0.00158 0.01018 -0.08066 D8 -2.64777 -0.00120 -0.00087 -0.00088 -0.00290 -2.65068 D9 2.65728 0.00428 0.04153 0.02886 0.07686 2.73414 D10 2.53045 0.00339 0.00723 0.01774 0.02452 2.55497 D11 -0.02648 -0.00048 -0.00413 0.01843 0.01143 -0.01505 D12 -1.00462 0.00499 0.03827 0.04818 0.09120 -0.91342 D13 0.20318 -0.00222 -0.00966 -0.00454 -0.01604 0.18714 D14 -2.95383 -0.00173 -0.01958 -0.00660 -0.02980 -2.98363 D15 2.70292 0.00466 -0.02885 0.00778 -0.01101 2.69191 D16 -0.45409 0.00515 -0.03877 0.00572 -0.02477 -0.47886 D17 -2.26854 -0.00579 -0.02418 -0.07900 -0.10326 -2.37179 D18 0.85764 -0.00530 -0.03410 -0.08105 -0.11702 0.74062 D19 -1.14422 0.00716 -0.04738 -0.03932 -0.09239 -1.23661 D20 1.34945 0.00798 -0.02674 0.01635 -0.01485 1.33460 D21 -0.24582 0.00071 0.00454 0.00733 0.01364 -0.23218 D22 2.90923 0.00030 0.01320 0.00913 0.02555 2.93478 D23 2.84878 -0.00294 -0.08726 -0.06410 -0.15739 2.69139 D24 0.79883 -0.00244 -0.07594 -0.06208 -0.14361 0.65522 D25 -1.39821 -0.00066 -0.10368 -0.06037 -0.16888 -1.56709 D26 0.55449 -0.00054 -0.06127 -0.04265 -0.10433 0.45016 D27 -1.49547 -0.00004 -0.04995 -0.04063 -0.09055 -1.58601 D28 2.59068 0.00174 -0.07769 -0.03891 -0.11581 2.47486 D29 -1.69798 0.00024 0.02958 0.02210 0.05534 -1.64264 D30 2.53525 0.00073 0.04090 0.02412 0.06913 2.60437 D31 0.33821 0.00252 0.01316 0.02584 0.04386 0.38206 D32 1.19811 0.01246 0.04165 0.09934 0.14544 1.34355 D33 1.20188 0.01121 0.07083 0.14118 0.20654 1.40843 D34 -2.74796 0.00492 0.00927 0.03851 0.04283 -2.70513 D35 -2.74419 0.00367 0.03845 0.08036 0.10394 -2.64025 D36 -0.74752 0.00325 0.00706 0.02399 0.02014 -0.72738 D37 -0.74375 0.00201 0.03624 0.06584 0.08125 -0.66251 D38 3.03483 0.00184 0.02001 0.00395 0.02573 3.06056 D39 0.24704 -0.00004 0.01565 -0.04718 -0.03161 0.21543 D40 -1.17396 -0.00373 0.09924 0.01901 0.11349 -1.06048 D41 2.32143 -0.00561 0.09488 -0.03213 0.05615 2.37758 D42 0.76563 0.00417 0.11125 0.07842 0.18529 0.95092 D43 -2.02216 0.00228 0.10689 0.02728 0.12795 -1.89421 D44 2.84499 -0.00105 0.00894 -0.01422 -0.00781 2.83718 D45 -0.79907 0.00019 -0.02141 0.02622 -0.00056 -0.79963 D46 -1.36235 -0.00112 -0.02011 -0.02687 -0.04693 -1.40929 D47 1.27677 0.00013 -0.05045 0.01357 -0.03968 1.23709 D48 0.65808 -0.00156 -0.01514 -0.02624 -0.04169 0.61639 D49 -2.98598 -0.00031 -0.04548 0.01421 -0.03444 -3.02043 D50 -2.74042 -0.00122 0.04563 -0.01007 0.03665 -2.70377 D51 0.62766 -0.00254 0.00462 -0.04781 -0.04207 0.58559 D52 -0.11624 0.00078 0.01489 0.03560 0.04924 -0.06700 D53 -3.03134 -0.00054 -0.02611 -0.00214 -0.02949 -3.06083 D54 0.02208 -0.00057 -0.03788 0.00841 -0.03103 -0.00896 D55 -2.88933 -0.00048 -0.02663 -0.00926 -0.03470 -2.92403 D56 2.93793 0.00044 0.00353 0.04391 0.04632 2.98425 D57 0.02652 0.00053 0.01478 0.02624 0.04265 0.06917 D58 2.90199 -0.00030 -0.01856 0.00655 -0.01212 2.88987 D59 0.13191 -0.00201 -0.02196 -0.04407 -0.06836 0.06354 D60 -0.47041 -0.00036 -0.03091 0.02555 -0.00844 -0.47885 D61 3.04270 -0.00207 -0.03432 -0.02508 -0.06468 2.97801 Item Value Threshold Converged? Maximum Force 0.032304 0.000450 NO RMS Force 0.006297 0.000300 NO Maximum Displacement 0.345631 0.001800 NO RMS Displacement 0.062571 0.001200 NO Predicted change in Energy=-1.956700D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.217064 -0.358395 -0.225743 2 6 0 0.575264 0.956610 -0.003771 3 6 0 -0.812482 0.764244 0.080563 4 6 0 -1.061849 -0.663469 -0.201077 5 8 0 0.193193 -1.290253 -0.190717 6 1 0 1.053776 1.843347 -0.352774 7 1 0 -1.440729 1.586830 -0.220489 8 8 0 2.358737 -0.670143 -0.398306 9 8 0 -2.061289 -1.277416 -0.383616 10 6 0 -1.058752 2.232096 2.171825 11 6 0 0.431550 2.429970 2.406181 12 1 0 -1.453314 2.472151 1.188533 13 1 0 -1.626600 2.731345 2.948148 14 1 0 0.565761 2.598065 3.471988 15 1 0 0.804159 3.310041 1.900487 16 1 0 2.302517 1.341329 1.938039 17 1 0 1.494159 -0.823677 2.689082 18 1 0 -0.909702 -1.252468 2.851125 19 1 0 -2.474897 0.486176 2.109424 20 6 0 1.248141 1.199668 2.076652 21 6 0 0.796181 -0.024570 2.538358 22 6 0 -0.558672 -0.264917 2.634200 23 6 0 -1.431320 0.690482 2.190444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480006 0.000000 3 C 2.339486 1.403551 0.000000 4 C 2.299375 2.311650 1.476438 0.000000 5 O 1.384882 2.286771 2.303461 1.402889 0.000000 6 H 2.211440 1.066339 2.198901 3.283749 3.253662 7 H 3.293599 2.123293 1.077950 2.282054 3.308806 8 O 1.195985 2.445968 3.513318 3.426274 2.262125 9 O 3.408390 3.476574 2.437900 1.187068 2.262756 10 C 4.199799 3.005011 2.566830 3.743656 4.422207 11 C 3.913954 2.828305 3.119416 4.312470 4.543209 12 H 4.140421 2.798854 2.134294 3.452009 4.332320 13 H 5.263697 4.087996 3.571459 4.664903 5.416398 14 H 4.778919 3.843874 4.094413 5.174758 5.354739 15 H 4.260137 3.035989 3.522319 4.866964 5.090100 16 H 2.957909 2.627173 3.672392 4.462509 3.988242 17 H 2.964705 3.356375 3.827069 3.861589 3.194284 18 H 3.845727 3.903278 3.428205 3.112235 3.235832 19 H 4.449369 3.740372 2.637655 2.942244 3.945257 20 C 2.780207 2.200000 2.901746 3.741041 3.528964 21 C 2.815819 2.733850 3.041509 3.371197 3.068126 22 C 3.367677 3.120389 2.764896 2.907030 3.097865 23 C 3.735243 2.985261 2.200000 2.772916 3.497468 6 7 8 9 10 6 H 0.000000 7 H 2.511147 0.000000 8 O 2.832424 4.422837 0.000000 9 O 4.409506 2.935236 4.461572 0.000000 10 C 3.314739 2.507078 5.167958 4.455562 0.000000 11 C 2.888446 3.334023 4.603248 5.267060 1.521537 12 H 3.009406 1.664120 5.188815 4.111027 1.086356 13 H 4.343851 3.374126 6.217056 5.230657 1.083688 14 H 3.928939 4.322382 5.373558 6.065182 2.112676 15 H 2.700127 3.536597 4.852116 5.871344 2.169338 16 H 2.656915 4.327980 3.083454 5.593810 3.485147 17 H 4.069379 4.784320 3.209834 4.721076 4.015303 18 H 4.868704 4.216446 4.645492 3.433704 3.553287 19 H 4.511748 2.776587 5.566848 3.081652 2.248910 20 C 2.520755 3.557636 3.294698 4.810530 2.529173 21 C 3.451682 3.900207 3.388560 4.274657 2.944089 22 C 3.995844 3.515144 4.227478 3.519975 2.588231 23 C 3.738015 2.572183 4.787218 3.300798 1.586104 11 12 13 14 15 11 C 0.000000 12 H 2.244361 0.000000 13 H 2.149543 1.787024 0.000000 14 H 1.087297 3.050686 2.258012 0.000000 15 H 1.081244 2.511000 2.709441 1.741654 0.000000 16 H 2.214681 3.993343 4.288406 2.636040 2.474331 17 H 3.434442 4.669232 4.737556 3.630866 4.264459 18 H 3.944271 4.114913 4.048965 4.170019 4.965634 19 H 3.509107 2.415734 2.542410 3.944903 4.332444 20 C 1.512961 3.115418 3.371895 2.090004 2.163753 21 C 2.484994 3.621584 3.692271 2.793380 3.395081 22 C 2.880095 3.222092 3.196345 3.187931 3.895634 23 C 2.557860 2.044175 2.185720 3.044596 3.455941 16 17 18 19 20 16 H 0.000000 17 H 2.429971 0.000000 18 H 4.228458 2.447175 0.000000 19 H 4.856371 4.219612 2.454147 0.000000 20 C 1.072842 2.128268 3.356943 3.790931 0.000000 21 C 2.120167 1.071664 2.124992 3.338383 1.384269 22 C 3.354261 2.128225 1.070297 2.124017 2.391745 23 C 3.798532 3.331628 2.117461 1.066470 2.729786 21 22 23 21 C 0.000000 22 C 1.379340 0.000000 23 C 2.365186 1.367926 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439026 1.153530 -0.235038 2 6 0 0.326506 0.673444 -1.084881 3 6 0 0.289664 -0.727997 -1.017354 4 6 0 1.453446 -1.145668 -0.210489 5 8 0 1.973405 0.024406 0.362806 6 1 0 0.007867 1.258247 -1.917680 7 1 0 -0.105625 -1.249948 -1.873677 8 8 0 1.866402 2.250544 -0.024583 9 8 0 1.929037 -2.210444 0.011320 10 6 0 -2.249325 -0.811764 -0.649755 11 6 0 -2.438853 0.689628 -0.491721 12 1 0 -1.733284 -1.166686 -1.537394 13 1 0 -3.197546 -1.321300 -0.524730 14 1 0 -3.314800 0.834732 0.135874 15 1 0 -2.647787 1.169738 -1.437729 16 1 0 -1.208050 2.419124 0.139772 17 1 0 -0.329006 1.349407 2.136706 18 1 0 -0.338808 -1.089841 2.333271 19 1 0 -1.116493 -2.427789 0.428556 20 6 0 -1.293050 1.354297 0.239308 21 6 0 -0.822360 0.754217 1.394538 22 6 0 -0.832058 -0.620456 1.507488 23 6 0 -1.234200 -1.367852 0.434687 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2355659 0.8962459 0.6776332 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.6542592868 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.08D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999214 -0.014864 -0.000901 0.036728 Ang= -4.54 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.586721407 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0019 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 0.005699872 -0.002853755 -0.000857843 2 6 -0.007849118 -0.000988360 0.017722936 3 6 0.021870659 0.000729599 -0.019219588 4 6 0.002887566 0.001804714 0.001050507 5 8 -0.004244324 -0.000812625 -0.000447249 6 1 0.000603576 0.002046133 0.003505116 7 1 -0.007013961 -0.021366706 0.000210643 8 8 -0.005492053 0.003844087 0.000923501 9 8 -0.008088956 -0.003969014 -0.000993434 10 6 -0.030036397 -0.033846152 -0.000453959 11 6 0.003977566 0.006266746 0.001014751 12 1 0.010033078 0.030711302 0.021755509 13 1 -0.000437557 0.001120955 -0.002090141 14 1 0.002068295 0.000981175 -0.000660592 15 1 0.000454466 -0.000455367 -0.002255354 16 1 0.000403629 -0.000678549 -0.001768441 17 1 -0.000133804 -0.001055859 -0.001940945 18 1 -0.000518018 -0.001462270 0.000857832 19 1 -0.004678081 -0.003127422 -0.001120564 20 6 -0.003859868 -0.006713231 -0.010482420 21 6 0.009029585 0.001122982 0.007042330 22 6 0.003570843 -0.004522048 0.003883705 23 6 0.011753000 0.033223664 -0.015676301 ------------------------------------------------------------------- Cartesian Forces: Max 0.033846152 RMS 0.010404570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023130022 RMS 0.004662339 Search for a local minimum. Step number 18 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 17 18 DE= -2.10D-02 DEPred=-1.96D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 8.47D-01 DXNew= 5.0454D+00 2.5414D+00 Trust test= 1.07D+00 RLast= 8.47D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 0 0 0 0 0 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00683 0.00990 0.01054 0.01131 0.01275 Eigenvalues --- 0.01448 0.01708 0.01962 0.02064 0.02179 Eigenvalues --- 0.02265 0.02608 0.02773 0.03264 0.03645 Eigenvalues --- 0.04290 0.05223 0.05746 0.06745 0.07887 Eigenvalues --- 0.09344 0.10293 0.12068 0.13302 0.14237 Eigenvalues --- 0.14452 0.15055 0.15589 0.15848 0.16119 Eigenvalues --- 0.18469 0.19132 0.21157 0.24655 0.24927 Eigenvalues --- 0.25026 0.26409 0.27834 0.27861 0.30442 Eigenvalues --- 0.32588 0.33190 0.33630 0.34088 0.34247 Eigenvalues --- 0.34517 0.35020 0.35062 0.35122 0.36314 Eigenvalues --- 0.37401 0.43277 0.43746 0.45482 0.47353 Eigenvalues --- 0.52495 0.57031 0.59808 1.04177 1.06720 Eigenvalues --- 1.693761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.78810217D-02 EMin= 6.83221464D-03 Quartic linear search produced a step of 0.58617. Iteration 1 RMS(Cart)= 0.06787610 RMS(Int)= 0.01601584 Iteration 2 RMS(Cart)= 0.02183622 RMS(Int)= 0.00523054 Iteration 3 RMS(Cart)= 0.00064271 RMS(Int)= 0.00522508 Iteration 4 RMS(Cart)= 0.00001233 RMS(Int)= 0.00522508 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00522508 Iteration 1 RMS(Cart)= 0.00410086 RMS(Int)= 0.00080698 Iteration 2 RMS(Cart)= 0.00074261 RMS(Int)= 0.00086470 Iteration 3 RMS(Cart)= 0.00013443 RMS(Int)= 0.00088647 Iteration 4 RMS(Cart)= 0.00002433 RMS(Int)= 0.00089073 Iteration 5 RMS(Cart)= 0.00000440 RMS(Int)= 0.00089151 Iteration 6 RMS(Cart)= 0.00000080 RMS(Int)= 0.00089165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79681 0.00061 -0.00463 0.00100 -0.00377 2.79304 R2 2.61705 0.00268 -0.00165 0.00974 0.00778 2.62482 R3 2.26008 -0.00638 -0.00650 -0.00371 -0.01021 2.24987 R4 2.65233 -0.01296 0.01690 -0.02951 -0.00852 2.64381 R5 2.01509 0.00083 0.00199 0.00108 0.00308 2.01817 R6 4.15740 -0.01196 0.00000 0.00000 0.00000 4.15740 R7 2.79006 0.00191 -0.00439 -0.00261 -0.00681 2.78325 R8 2.03703 -0.00989 0.00636 -0.04450 -0.03326 2.00377 R9 4.03323 0.01157 0.23108 0.13782 0.36341 4.39664 R10 4.15740 -0.00197 0.00000 0.00000 0.00000 4.15740 R11 2.65108 -0.00291 -0.00139 -0.00554 -0.00682 2.64425 R12 2.24323 0.00902 0.00408 0.00544 0.00952 2.25276 R13 3.14473 0.01274 0.10563 0.09881 0.21788 3.36261 R14 2.87529 0.01128 0.00540 0.04258 0.04464 2.91993 R15 2.05292 -0.00964 -0.00464 -0.00621 -0.00410 2.04881 R16 2.04787 -0.00075 0.00763 -0.00074 0.00689 2.05476 R17 2.99730 -0.02313 -0.03570 -0.06094 -0.09517 2.90213 R18 2.05469 -0.00024 0.00034 -0.00094 -0.00059 2.05410 R19 2.04326 0.00084 -0.00072 0.00253 0.00182 2.04507 R20 2.85908 0.00368 -0.00343 0.02052 0.01853 2.87761 R21 2.02738 0.00054 -0.00098 0.00131 0.00034 2.02771 R22 2.02515 0.00043 -0.00022 0.00116 0.00094 2.02609 R23 2.02257 0.00169 -0.00126 0.00400 0.00275 2.02532 R24 2.01534 0.00526 0.00984 0.05547 0.06532 2.08065 R25 2.61589 -0.00375 0.01554 -0.00893 0.00892 2.62481 R26 2.60658 0.00384 0.01202 -0.01012 0.00068 2.60726 R27 2.58501 0.01399 0.00747 0.02304 0.02688 2.61188 A1 1.84779 0.00077 -0.00340 0.00513 0.00146 1.84925 A2 2.30123 -0.00293 0.00872 -0.01284 -0.00401 2.29723 A3 2.13412 0.00215 -0.00527 0.00774 0.00259 2.13671 A4 1.89231 -0.00111 0.00737 -0.01233 -0.00507 1.88724 A5 2.08884 0.00090 0.00332 0.01641 0.01946 2.10829 A6 2.18625 0.00016 -0.00735 0.00455 -0.00324 2.18301 A7 1.86301 0.00459 -0.01232 0.02600 0.01250 1.87550 A8 2.04304 0.00479 0.00218 0.04559 0.05595 2.09898 A9 1.79096 -0.00747 0.00790 -0.03569 -0.04168 1.74928 A10 2.19717 -0.00557 0.01258 -0.02047 -0.01371 2.18345 A11 2.53593 0.00266 0.02538 -0.00423 0.03592 2.57186 A12 1.85410 -0.00170 0.00896 -0.01087 -0.00173 1.85237 A13 2.30725 -0.00010 -0.00215 0.00120 -0.00105 2.30620 A14 2.12148 0.00178 -0.00695 0.00952 0.00231 2.12379 A15 1.93969 -0.00203 0.00176 0.00084 0.00316 1.94285 A16 2.05603 -0.00430 0.00423 -0.03894 -0.06256 1.99348 A17 1.92089 0.00122 -0.05209 0.00988 -0.03763 1.88326 A18 1.93335 -0.00267 0.01432 -0.02115 -0.00811 1.92524 A19 1.93509 -0.00130 0.01232 -0.04735 -0.03358 1.90151 A20 1.71134 0.00424 0.09088 0.07524 0.18178 1.89312 A21 1.89260 0.00363 -0.05072 0.03395 -0.02987 1.86273 A22 1.86710 0.00193 -0.02206 0.01743 -0.00111 1.86599 A23 1.95126 -0.00241 0.01250 -0.00777 0.00400 1.95526 A24 1.97072 0.00363 0.00046 0.01110 0.00640 1.97712 A25 1.86511 0.00035 -0.00153 0.00039 -0.00168 1.86343 A26 1.84688 -0.00309 0.00567 -0.02984 -0.02272 1.82416 A27 1.95413 -0.00051 0.00317 0.00735 0.01198 1.96611 A28 1.75585 0.00163 -0.12430 -0.05656 -0.17022 1.58563 A29 2.27323 -0.00344 -0.16701 -0.09718 -0.25239 2.02084 A30 2.03891 0.00162 0.01408 0.00607 0.02050 2.05942 A31 2.06043 -0.00149 -0.01537 -0.00373 -0.01973 2.04070 A32 2.07230 -0.00006 0.00285 -0.00113 0.00079 2.07310 A33 2.08717 0.00271 -0.00320 0.01334 0.00856 2.09573 A34 2.09444 0.00228 0.00441 0.00715 0.00995 2.10439 A35 2.09206 -0.00543 0.00631 -0.03278 -0.02602 2.06605 A36 2.09095 -0.00215 -0.00067 -0.00779 -0.00667 2.08428 A37 2.09550 -0.00117 -0.00067 -0.00455 -0.00272 2.09278 A38 2.07415 0.00328 0.00180 0.01200 0.00881 2.08296 A39 1.99892 0.00079 0.00267 0.00161 0.00143 2.00034 A40 2.13270 0.00154 -0.00852 0.00728 -0.00005 2.13264 A41 2.11190 -0.00276 0.01502 -0.03170 -0.01625 2.09566 D1 -0.05625 -0.00133 0.00014 0.00558 0.00454 -0.05171 D2 -2.72492 -0.00122 -0.00387 -0.01115 -0.01538 -2.74030 D3 3.09505 -0.00067 -0.00404 0.00274 -0.00210 3.09294 D4 0.42637 -0.00055 -0.00805 -0.01398 -0.02202 0.40435 D5 0.18160 -0.00047 -0.00639 -0.02571 -0.03263 0.14897 D6 -2.96854 -0.00109 -0.00254 -0.02336 -0.02679 -2.99533 D7 -0.08066 0.00244 0.00597 0.01489 0.02326 -0.05740 D8 -2.65068 -0.00075 -0.00170 -0.04744 -0.05640 -2.70708 D9 2.73414 0.00282 0.04505 -0.00895 0.04454 2.77867 D10 2.55497 0.00253 0.01437 0.03640 0.05192 2.60689 D11 -0.01505 -0.00065 0.00670 -0.02593 -0.02774 -0.04279 D12 -0.91342 0.00292 0.05346 0.01256 0.07320 -0.84022 D13 0.18714 -0.00243 -0.00940 -0.03002 -0.04222 0.14492 D14 -2.98363 -0.00304 -0.01747 -0.03610 -0.05739 -3.04102 D15 2.69191 0.00602 -0.00645 0.06983 0.07257 2.76448 D16 -0.47886 0.00541 -0.01452 0.06374 0.05740 -0.42146 D17 -2.37179 0.00045 -0.06053 0.01757 -0.04399 -2.41578 D18 0.74062 -0.00016 -0.06859 0.01148 -0.05916 0.68146 D19 -1.23661 0.00865 -0.05415 0.03254 -0.02169 -1.25830 D20 1.33460 0.00781 -0.00871 -0.00365 -0.01220 1.32240 D21 -0.23218 0.00261 0.00800 0.03813 0.04790 -0.18429 D22 2.93478 0.00317 0.01498 0.04355 0.06117 2.99595 D23 2.69139 -0.00305 -0.09226 -0.13303 -0.22736 2.46404 D24 0.65522 -0.00334 -0.08418 -0.13975 -0.22683 0.42839 D25 -1.56709 -0.00363 -0.09899 -0.15244 -0.25217 -1.81925 D26 0.45016 0.00144 -0.06115 -0.04015 -0.10316 0.34700 D27 -1.58601 0.00115 -0.05307 -0.04688 -0.10264 -1.68865 D28 2.47486 0.00086 -0.06789 -0.05956 -0.12797 2.34689 D29 -1.64264 -0.00217 0.03244 -0.07533 -0.03904 -1.68169 D30 2.60437 -0.00245 0.04052 -0.08206 -0.03852 2.56585 D31 0.38206 -0.00275 0.02571 -0.09474 -0.06385 0.31821 D32 1.34355 0.00439 0.08525 0.05135 0.13144 1.47499 D33 1.40843 0.00603 0.12107 0.07965 0.18598 1.59440 D34 -2.70513 0.00104 0.02511 -0.01512 0.00386 -2.70127 D35 -2.64025 0.00268 0.06093 0.01318 0.05839 -2.58186 D36 -0.72738 0.00670 0.01181 0.04354 0.04748 -0.67990 D37 -0.66251 0.00834 0.04762 0.07185 0.10202 -0.56049 D38 3.06056 0.00186 0.01508 0.03849 0.05420 3.11476 D39 0.21543 0.00393 -0.01853 0.12706 0.10692 0.32235 D40 -1.06048 -0.00189 0.06652 0.02622 0.08741 -0.97307 D41 2.37758 0.00018 0.03291 0.11479 0.14013 2.51771 D42 0.95092 -0.00033 0.10861 0.01754 0.12238 1.07330 D43 -1.89421 0.00174 0.07500 0.10611 0.17510 -1.71911 D44 2.83718 -0.00175 -0.00458 -0.00411 -0.01138 2.82580 D45 -0.79963 -0.00160 -0.00033 -0.00193 -0.00791 -0.80754 D46 -1.40929 0.00061 -0.02751 0.00445 -0.02330 -1.43259 D47 1.23709 0.00076 -0.02326 0.00663 -0.01983 1.21726 D48 0.61639 -0.00105 -0.02444 -0.00885 -0.03265 0.58374 D49 -3.02043 -0.00089 -0.02019 -0.00667 -0.02917 -3.04960 D50 -2.70377 -0.00186 0.02149 -0.02146 0.00142 -2.70235 D51 0.58559 0.00134 -0.02466 0.07277 0.04965 0.63525 D52 -0.06700 -0.00123 0.02886 -0.01719 0.01053 -0.05648 D53 -3.06083 0.00196 -0.01729 0.07705 0.05876 -3.00207 D54 -0.00896 0.00037 -0.01819 0.04267 0.02293 0.01398 D55 -2.92403 0.00067 -0.02034 0.04493 0.02611 -2.89792 D56 2.98425 -0.00281 0.02715 -0.05145 -0.02569 2.95856 D57 0.06917 -0.00251 0.02500 -0.04919 -0.02251 0.04666 D58 2.88987 -0.00262 -0.00710 -0.06319 -0.07016 2.81971 D59 0.06354 -0.00106 -0.04007 0.02493 -0.01777 0.04578 D60 -0.47885 -0.00304 -0.00495 -0.06587 -0.07387 -0.55272 D61 2.97801 -0.00149 -0.03791 0.02224 -0.02147 2.95654 Item Value Threshold Converged? Maximum Force 0.023139 0.000450 NO RMS Force 0.004568 0.000300 NO Maximum Displacement 0.294221 0.001800 NO RMS Displacement 0.070636 0.001200 NO Predicted change in Energy=-1.438898D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195947 -0.379871 -0.246038 2 6 0 0.563290 0.928648 0.022365 3 6 0 -0.823867 0.747107 0.035130 4 6 0 -1.088283 -0.661589 -0.303838 5 8 0 0.157133 -1.299409 -0.314084 6 1 0 1.060829 1.838896 -0.231532 7 1 0 -1.471011 1.558424 -0.182383 8 8 0 2.335864 -0.692872 -0.387825 9 8 0 -2.099984 -1.260217 -0.501897 10 6 0 -1.082917 2.197928 2.154415 11 6 0 0.429768 2.431315 2.366155 12 1 0 -1.475514 2.627846 1.239815 13 1 0 -1.609612 2.629728 3.002020 14 1 0 0.574350 2.626635 3.425628 15 1 0 0.783580 3.306100 1.836306 16 1 0 2.325320 1.330878 1.918843 17 1 0 1.531741 -0.793296 2.829264 18 1 0 -0.880284 -1.215441 2.947774 19 1 0 -2.462404 0.447802 2.039379 20 6 0 1.274293 1.195293 2.087159 21 6 0 0.833586 -0.003753 2.632467 22 6 0 -0.524916 -0.237556 2.690655 23 6 0 -1.396014 0.694448 2.158776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478011 0.000000 3 C 2.329975 1.399044 0.000000 4 C 2.302262 2.315805 1.472834 0.000000 5 O 1.388997 2.289628 2.296201 1.399278 0.000000 6 H 2.222924 1.067970 2.194354 3.297928 3.266869 7 H 3.297530 2.139374 1.060350 2.256034 3.291718 8 O 1.190581 2.437129 3.498047 3.425319 2.262784 9 O 3.421057 3.486977 2.438488 1.192108 2.265256 10 C 4.195289 2.977703 2.581349 3.770925 4.456746 11 C 3.913228 2.787327 3.137170 4.358830 4.601773 12 H 4.288452 2.919962 2.326604 3.654202 4.528075 13 H 5.242016 4.061222 3.600569 4.693959 5.436547 14 H 4.786083 3.803352 4.121057 5.242679 5.438137 15 H 4.253537 2.998531 3.518034 4.881254 5.121261 16 H 2.981418 2.619765 3.715715 4.534635 4.074973 17 H 3.121083 3.432444 3.965970 4.086343 3.467900 18 H 3.899916 3.903722 3.512588 3.304996 3.423887 19 H 4.392232 3.668022 2.606032 2.934216 3.931095 20 C 2.816219 2.200000 2.968833 3.840135 3.638344 21 C 2.925502 2.784792 3.171294 3.570465 3.289145 22 C 3.406727 3.108698 2.847938 3.076390 3.259015 23 C 3.695342 2.908260 2.200000 2.828074 3.535925 6 7 8 9 10 6 H 0.000000 7 H 2.547802 0.000000 8 O 2.839012 4.427509 0.000000 9 O 4.434899 2.905587 4.473437 0.000000 10 C 3.227584 2.453612 5.148570 4.477632 0.000000 11 C 2.738097 3.296960 4.580191 5.315334 1.545160 12 H 3.036501 1.779418 5.310647 4.305874 1.084184 13 H 4.267614 3.362637 6.172317 5.258286 1.087332 14 H 3.772534 4.282794 5.353922 6.138821 2.132207 15 H 2.550589 3.494661 4.831989 5.885013 2.193866 16 H 2.545806 4.345003 3.068614 5.670720 3.524677 17 H 4.064316 4.859746 3.317583 4.950159 4.029800 18 H 4.817144 4.223881 4.662929 3.659222 3.510209 19 H 4.416486 2.674429 5.496893 3.083303 2.231403 20 C 2.415806 3.580416 3.289019 4.911057 2.562468 21 C 3.413134 3.959160 3.442947 4.473117 2.957858 22 C 3.919875 3.517811 4.227105 3.703925 2.555485 23 C 3.613780 2.496619 4.726176 3.375717 1.535742 11 12 13 14 15 11 C 0.000000 12 H 2.222019 0.000000 13 H 2.145405 1.767302 0.000000 14 H 1.086985 2.996619 2.224667 0.000000 15 H 1.082207 2.432968 2.746586 1.741090 0.000000 16 H 2.236999 4.073026 4.282986 2.648638 2.507045 17 H 3.439031 4.824329 4.649198 3.601136 4.283779 18 H 3.918334 4.247620 3.914100 4.135922 4.944505 19 H 3.522182 2.523063 2.532732 3.986336 4.329840 20 C 1.522765 3.214287 3.348355 2.080904 2.181566 21 C 2.482649 3.767856 3.611233 2.759574 3.404629 22 C 2.852998 3.349493 3.081368 3.154705 3.872928 23 C 2.528476 2.142157 2.121790 3.036543 3.416920 16 17 18 19 20 16 H 0.000000 17 H 2.443512 0.000000 18 H 4.221177 2.451553 0.000000 19 H 4.869975 4.256459 2.468738 0.000000 20 C 1.073020 2.138103 3.345817 3.811027 0.000000 21 C 2.125034 1.072161 2.122488 3.379232 1.388990 22 C 3.343580 2.134924 1.071753 2.155861 2.377902 23 C 3.782980 3.351818 2.129829 1.101035 2.717814 21 22 23 21 C 0.000000 22 C 1.379702 0.000000 23 C 2.383901 1.382150 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.392583 1.201603 -0.240170 2 6 0 0.301679 0.630807 -1.057873 3 6 0 0.383503 -0.763699 -0.980528 4 6 0 1.574177 -1.092656 -0.178454 5 8 0 2.037187 0.119475 0.345320 6 1 0 -0.110015 1.176894 -1.878151 7 1 0 -0.013968 -1.366225 -1.757266 8 8 0 1.732790 2.326575 -0.049957 9 8 0 2.100387 -2.129730 0.083656 10 6 0 -2.166351 -0.982833 -0.643502 11 6 0 -2.446582 0.536152 -0.602579 12 1 0 -1.785675 -1.339402 -1.593976 13 1 0 -3.095857 -1.500378 -0.418873 14 1 0 -3.359638 0.673935 -0.029099 15 1 0 -2.633135 0.941195 -1.588637 16 1 0 -1.334918 2.381242 0.000755 17 1 0 -0.601700 1.468972 2.145728 18 1 0 -0.459352 -0.962616 2.423632 19 1 0 -0.937067 -2.445794 0.508786 20 6 0 -1.391811 1.322300 0.164391 21 6 0 -1.001036 0.814101 1.396593 22 6 0 -0.917174 -0.555091 1.544442 23 6 0 -1.167585 -1.370414 0.456838 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2282342 0.8726847 0.6643325 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.7962886326 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.09D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999396 0.019601 0.010937 -0.026546 Ang= 3.98 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.598686282 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002350172 -0.000189535 -0.001001807 2 6 -0.004809407 0.004636338 0.010892752 3 6 0.027226284 -0.001122546 0.002857885 4 6 -0.001952016 -0.005945744 0.005176537 5 8 -0.001891139 -0.001633048 -0.000430886 6 1 0.000189316 -0.001671339 -0.001193416 7 1 -0.010148463 -0.009046642 -0.004174873 8 8 0.003066833 -0.000118467 0.000210978 9 8 0.000164496 0.002090757 -0.000926330 10 6 -0.006798091 -0.008255931 0.013652877 11 6 0.005064221 0.003320186 0.006249306 12 1 0.003287239 0.007614422 0.012714371 13 1 -0.000046508 0.002766348 -0.003432985 14 1 0.000811333 0.002937231 -0.001000851 15 1 0.000226488 -0.002379905 -0.002875576 16 1 -0.000174628 0.001311198 -0.001078240 17 1 -0.000729641 -0.000667017 -0.000991869 18 1 -0.001368428 0.000109666 0.000104049 19 1 0.018500766 0.001541054 0.003741882 20 6 -0.009777505 -0.006142981 -0.009366805 21 6 0.005558449 0.006235679 -0.005540155 22 6 -0.006292976 -0.000836753 -0.001377316 23 6 -0.017756452 0.005447029 -0.022209527 ------------------------------------------------------------------- Cartesian Forces: Max 0.027226284 RMS 0.007052811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018669617 RMS 0.004375504 Search for a local minimum. Step number 19 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 18 19 DE= -1.20D-02 DEPred=-1.44D-02 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 8.79D-01 DXNew= 5.0454D+00 2.6368D+00 Trust test= 8.32D-01 RLast= 8.79D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 0 0 0 0 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00722 0.00990 0.01062 0.01124 0.01202 Eigenvalues --- 0.01428 0.01699 0.01955 0.02060 0.02182 Eigenvalues --- 0.02444 0.02764 0.02883 0.03248 0.03732 Eigenvalues --- 0.04572 0.05675 0.05838 0.07127 0.07270 Eigenvalues --- 0.09312 0.10137 0.11234 0.13450 0.14193 Eigenvalues --- 0.14383 0.14820 0.15484 0.15732 0.16635 Eigenvalues --- 0.18630 0.20337 0.21132 0.24768 0.24880 Eigenvalues --- 0.24967 0.26335 0.27879 0.28746 0.30495 Eigenvalues --- 0.32745 0.33228 0.33716 0.34078 0.34482 Eigenvalues --- 0.35011 0.35061 0.35144 0.35540 0.36585 Eigenvalues --- 0.39863 0.41711 0.43539 0.45275 0.47096 Eigenvalues --- 0.52782 0.56539 0.59076 1.04468 1.07385 Eigenvalues --- 2.160211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.10278166D-02 EMin= 7.21643871D-03 Quartic linear search produced a step of 0.03473. Iteration 1 RMS(Cart)= 0.07750292 RMS(Int)= 0.00325755 Iteration 2 RMS(Cart)= 0.00582433 RMS(Int)= 0.00090447 Iteration 3 RMS(Cart)= 0.00002574 RMS(Int)= 0.00090438 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00090438 Iteration 1 RMS(Cart)= 0.00003433 RMS(Int)= 0.00000640 Iteration 2 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000687 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000705 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79304 0.00228 -0.00013 0.00291 0.00257 2.79560 R2 2.62482 0.00150 0.00027 0.00369 0.00361 2.62843 R3 2.24987 0.00294 -0.00035 -0.00336 -0.00372 2.24616 R4 2.64381 -0.00857 -0.00030 -0.01767 -0.01770 2.62611 R5 2.01817 -0.00105 0.00011 0.00368 0.00379 2.02196 R6 4.15740 -0.01340 0.00000 0.00000 0.00000 4.15740 R7 2.78325 0.00312 -0.00024 0.01330 0.01348 2.79673 R8 2.00377 0.00415 -0.00116 -0.02349 -0.02254 1.98123 R9 4.39664 0.01163 0.01262 0.22326 0.23153 4.62817 R10 4.15740 -0.01336 0.00000 0.00000 0.00000 4.15740 R11 2.64425 -0.00149 -0.00024 -0.00698 -0.00735 2.63690 R12 2.25276 -0.00104 0.00033 0.00466 0.00499 2.25775 R13 3.36261 0.01019 0.00757 0.15918 0.17115 3.53376 R14 2.91993 0.00142 0.00155 0.02627 0.02784 2.94777 R15 2.04881 -0.00584 -0.00014 -0.02033 -0.02057 2.02824 R16 2.05476 -0.00156 0.00024 -0.00443 -0.00419 2.05057 R17 2.90213 -0.00783 -0.00331 -0.02149 -0.02494 2.87719 R18 2.05410 -0.00034 -0.00002 -0.00313 -0.00315 2.05095 R19 2.04507 -0.00044 0.00006 -0.00184 -0.00178 2.04330 R20 2.87761 -0.00117 0.00064 -0.00319 -0.00247 2.87514 R21 2.02771 0.00016 0.00001 -0.00064 -0.00063 2.02708 R22 2.02609 -0.00017 0.00003 -0.00262 -0.00259 2.02350 R23 2.02532 0.00038 0.00010 0.00033 0.00043 2.02574 R24 2.08065 -0.01867 0.00227 -0.10670 -0.10444 1.97622 R25 2.62481 -0.00456 0.00031 -0.00207 -0.00156 2.62325 R26 2.60726 0.00460 0.00002 0.00525 0.00531 2.61257 R27 2.61188 -0.00467 0.00093 -0.01534 -0.01458 2.59731 A1 1.84925 0.00095 0.00005 0.00535 0.00517 1.85441 A2 2.29723 -0.00134 -0.00014 -0.00666 -0.00682 2.29041 A3 2.13671 0.00039 0.00009 0.00124 0.00130 2.13801 A4 1.88724 -0.00021 -0.00018 -0.00083 -0.00038 1.88685 A5 2.10829 -0.00094 0.00068 -0.00373 -0.00301 2.10529 A6 2.18301 0.00088 -0.00011 0.00089 0.00026 2.18327 A7 1.87550 0.00144 0.00043 0.00103 0.00044 1.87594 A8 2.09898 0.00623 0.00194 0.05494 0.05713 2.15612 A9 1.74928 0.00356 -0.00145 0.00235 -0.00008 1.74920 A10 2.18345 -0.00659 -0.00048 -0.05125 -0.05011 2.13334 A11 2.57186 -0.00453 0.00125 0.02648 0.02715 2.59901 A12 1.85237 0.00036 -0.00006 0.00342 0.00379 1.85616 A13 2.30620 -0.00187 -0.00004 -0.00634 -0.00720 2.29901 A14 2.12379 0.00154 0.00008 0.00493 0.00419 2.12798 A15 1.94285 -0.00249 0.00011 -0.00749 -0.00742 1.93544 A16 1.99348 0.00113 -0.00217 0.01023 0.00778 2.00126 A17 1.88326 -0.00048 -0.00131 -0.01427 -0.01610 1.86716 A18 1.92524 0.00699 -0.00028 0.02016 0.01964 1.94488 A19 1.90151 0.00213 -0.00117 -0.03531 -0.03670 1.86482 A20 1.89312 -0.01103 0.00631 -0.00365 0.00234 1.89546 A21 1.86273 0.00141 -0.00104 0.02324 0.02247 1.88520 A22 1.86599 0.00187 -0.00004 0.02068 0.02081 1.88680 A23 1.95526 0.00342 0.00014 -0.00595 -0.00635 1.94891 A24 1.97712 -0.00820 0.00022 -0.01532 -0.01528 1.96184 A25 1.86343 -0.00114 -0.00006 0.00628 0.00630 1.86972 A26 1.82416 0.00481 -0.00079 0.01532 0.01457 1.83874 A27 1.96611 -0.00010 0.00042 -0.01545 -0.01529 1.95082 A28 1.58563 -0.00228 -0.00591 -0.06196 -0.06832 1.51731 A29 2.02084 -0.00470 -0.00877 -0.11475 -0.12319 1.89765 A30 2.05942 -0.00373 0.00071 0.00232 0.00223 2.06165 A31 2.04070 0.00430 -0.00069 0.01385 0.01285 2.05355 A32 2.07310 0.00054 0.00003 0.01266 0.01181 2.08491 A33 2.09573 0.00072 0.00030 0.00570 0.00559 2.10132 A34 2.10439 -0.00118 0.00035 -0.00375 -0.00371 2.10067 A35 2.06605 0.00030 -0.00090 -0.00755 -0.00829 2.05776 A36 2.08428 0.00272 -0.00023 0.00268 0.00241 2.08670 A37 2.09278 -0.00013 -0.00009 -0.01916 -0.01924 2.07354 A38 2.08296 -0.00285 0.00031 0.01366 0.01393 2.09689 A39 2.00034 0.00290 0.00005 0.01897 0.01899 2.01933 A40 2.13264 -0.00029 0.00000 -0.01688 -0.01729 2.11536 A41 2.09566 -0.00245 -0.00056 -0.00916 -0.00963 2.08603 D1 -0.05171 -0.00023 0.00016 -0.01317 -0.01342 -0.06513 D2 -2.74030 0.00005 -0.00053 -0.00617 -0.00737 -2.74767 D3 3.09294 0.00009 -0.00007 0.01223 0.01214 3.10508 D4 0.40435 0.00036 -0.00076 0.01923 0.01819 0.42255 D5 0.14897 -0.00009 -0.00113 0.00314 0.00218 0.15115 D6 -2.99533 -0.00037 -0.00093 -0.01937 -0.02063 -3.01596 D7 -0.05740 0.00035 0.00081 0.01767 0.01884 -0.03856 D8 -2.70708 0.00065 -0.00196 0.02713 0.02268 -2.68440 D9 2.77867 -0.00025 0.00155 0.07371 0.07526 2.85393 D10 2.60689 -0.00055 0.00180 0.00876 0.01137 2.61826 D11 -0.04279 -0.00025 -0.00096 0.01821 0.01520 -0.02758 D12 -0.84022 -0.00115 0.00254 0.06479 0.06779 -0.77244 D13 0.14492 -0.00013 -0.00147 -0.01485 -0.01665 0.12827 D14 -3.04102 0.00054 -0.00199 0.03949 0.03751 -3.00351 D15 2.76448 0.00431 0.00252 0.01416 0.01752 2.78200 D16 -0.42146 0.00498 0.00199 0.06851 0.07168 -0.34978 D17 -2.41578 -0.00394 -0.00153 -0.10462 -0.10839 -2.52418 D18 0.68146 -0.00327 -0.00205 -0.05027 -0.05423 0.62723 D19 -1.25830 -0.01337 -0.00075 -0.03797 -0.04083 -1.29913 D20 1.32240 -0.00984 -0.00042 0.04786 0.04724 1.36964 D21 -0.18429 0.00049 0.00166 0.00798 0.00957 -0.17472 D22 2.99595 0.00001 0.00212 -0.03903 -0.03771 2.95824 D23 2.46404 0.00400 -0.00790 -0.08397 -0.09179 2.37224 D24 0.42839 0.00239 -0.00788 -0.10083 -0.10862 0.31977 D25 -1.81925 0.00661 -0.00876 -0.06089 -0.06966 -1.88891 D26 0.34700 0.00090 -0.00358 -0.03528 -0.03898 0.30802 D27 -1.68865 -0.00072 -0.00357 -0.05215 -0.05581 -1.74446 D28 2.34689 0.00351 -0.00444 -0.01220 -0.01684 2.33005 D29 -1.68169 -0.00431 -0.00136 -0.06586 -0.06727 -1.74895 D30 2.56585 -0.00592 -0.00134 -0.08273 -0.08410 2.48176 D31 0.31821 -0.00170 -0.00222 -0.04278 -0.04513 0.27308 D32 1.47499 -0.00731 0.00457 -0.02268 -0.01626 1.45873 D33 1.59440 0.00108 0.00646 0.01885 0.02329 1.61769 D34 -2.70127 -0.00562 0.00013 -0.05985 -0.05764 -2.75891 D35 -2.58186 0.00277 0.00203 -0.01832 -0.01809 -2.59995 D36 -0.67990 -0.00879 0.00165 -0.05323 -0.04944 -0.72934 D37 -0.56049 -0.00040 0.00354 -0.01170 -0.00989 -0.57038 D38 3.11476 0.00061 0.00188 0.01079 0.01256 3.12732 D39 0.32235 0.00054 0.00371 0.03389 0.03767 0.36002 D40 -0.97307 -0.00091 0.00304 0.03484 0.03793 -0.93514 D41 2.51771 -0.00098 0.00487 0.05794 0.06304 2.58075 D42 1.07330 -0.00329 0.00425 0.00395 0.00796 1.08125 D43 -1.71911 -0.00336 0.00608 0.02705 0.03307 -1.68604 D44 2.82580 -0.00086 -0.00040 -0.03017 -0.03062 2.79518 D45 -0.80754 0.00161 -0.00027 0.03319 0.03282 -0.77472 D46 -1.43259 0.00020 -0.00081 -0.00378 -0.00463 -1.43722 D47 1.21726 0.00267 -0.00069 0.05958 0.05881 1.27607 D48 0.58374 0.00162 -0.00113 0.00514 0.00379 0.58753 D49 -3.04960 0.00409 -0.00101 0.06851 0.06722 -2.98238 D50 -2.70235 -0.00013 0.00005 -0.04018 -0.04047 -2.74282 D51 0.63525 0.00092 0.00172 -0.00784 -0.00645 0.62879 D52 -0.05648 0.00113 0.00037 0.02069 0.02106 -0.03542 D53 -3.00207 0.00218 0.00204 0.05303 0.05508 -2.94699 D54 0.01398 0.00089 0.00080 0.02687 0.02748 0.04146 D55 -2.89792 0.00217 0.00091 0.04319 0.04387 -2.85405 D56 2.95856 0.00006 -0.00089 -0.00454 -0.00544 2.95312 D57 0.04666 0.00134 -0.00078 0.01178 0.01095 0.05761 D58 2.81971 0.00092 -0.00244 -0.00656 -0.00898 2.81073 D59 0.04578 -0.00022 -0.00062 0.01248 0.01164 0.05742 D60 -0.55272 0.00000 -0.00257 -0.02002 -0.02240 -0.57512 D61 2.95654 -0.00113 -0.00075 -0.00097 -0.00178 2.95476 Item Value Threshold Converged? Maximum Force 0.018670 0.000450 NO RMS Force 0.004059 0.000300 NO Maximum Displacement 0.270104 0.001800 NO RMS Displacement 0.078228 0.001200 NO Predicted change in Energy=-6.765468D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256797 -0.341863 -0.338714 2 6 0 0.587544 0.928751 0.016500 3 6 0 -0.780637 0.693480 0.079227 4 6 0 -1.005702 -0.722163 -0.289021 5 8 0 0.257006 -1.307518 -0.389198 6 1 0 1.039768 1.868455 -0.222858 7 1 0 -1.503892 1.435082 -0.082399 8 8 0 2.401648 -0.597285 -0.530758 9 8 0 -2.006979 -1.341002 -0.493728 10 6 0 -1.090156 2.220104 2.187000 11 6 0 0.444839 2.432637 2.365554 12 1 0 -1.507341 2.680994 1.312066 13 1 0 -1.575014 2.675949 3.044081 14 1 0 0.632331 2.680391 3.405448 15 1 0 0.804980 3.260827 1.770967 16 1 0 2.285196 1.257087 1.880516 17 1 0 1.427037 -0.844444 2.822592 18 1 0 -1.000583 -1.164979 2.965619 19 1 0 -2.466636 0.521677 2.071445 20 6 0 1.240416 1.162335 2.104369 21 6 0 0.764440 -0.020471 2.653388 22 6 0 -0.604913 -0.201564 2.711820 23 6 0 -1.449250 0.740565 2.174637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479370 0.000000 3 C 2.323306 1.389678 0.000000 4 C 2.294776 2.314582 1.479968 0.000000 5 O 1.390906 2.296681 2.302199 1.395388 0.000000 6 H 2.223967 1.069973 2.187623 3.301458 3.275239 7 H 3.293119 2.154125 1.048423 2.223643 3.273643 8 O 1.188615 2.432951 3.487850 3.418196 2.263616 9 O 3.416803 3.484775 2.443627 1.194748 2.266644 10 C 4.295474 3.032052 2.620894 3.846394 4.571188 11 C 3.958559 2.792864 3.123099 4.370766 4.648946 12 H 4.416242 3.022811 2.449122 3.794285 4.681394 13 H 5.345058 4.110426 3.653981 4.793834 5.568816 14 H 4.852085 3.815130 4.124080 5.282956 5.517575 15 H 4.199318 2.926434 3.459398 4.835941 5.082949 16 H 2.922196 2.542515 3.600226 4.410706 3.980246 17 H 3.205531 3.423904 3.842537 3.951621 3.449494 18 H 4.085572 3.950082 3.439986 3.284630 3.585617 19 H 4.518686 3.703582 2.615538 3.041918 4.101091 20 C 2.869065 2.200000 2.899255 3.784798 3.644879 21 C 3.049325 2.808111 3.085983 3.504788 3.342351 22 C 3.576508 3.156630 2.786131 3.071921 3.403286 23 C 3.848541 2.973465 2.200000 2.899295 3.698541 6 7 8 9 10 6 H 0.000000 7 H 2.584133 0.000000 8 O 2.833618 4.425469 0.000000 9 O 4.433582 2.851128 4.471071 0.000000 10 C 3.235375 2.436720 5.245625 4.550642 0.000000 11 C 2.715165 3.284074 4.625813 5.331722 1.559892 12 H 3.082852 1.869984 5.424325 4.437002 1.073300 13 H 4.261693 3.364474 6.269559 5.370157 1.085113 14 H 3.740301 4.275432 5.419166 6.192022 2.159501 15 H 2.443188 3.478391 4.767842 5.849170 2.201756 16 H 2.519731 4.271054 3.044092 5.550664 3.523398 17 H 4.096897 4.714398 3.500844 4.799689 4.016428 18 H 4.850890 4.037827 4.911425 3.607062 3.474631 19 H 4.401421 2.529867 5.632382 3.203275 2.189225 20 C 2.440256 3.519598 3.374702 4.854110 2.560717 21 C 3.452048 3.840376 3.626561 4.396465 2.945713 22 C 3.949973 3.360718 4.439630 3.679626 2.524950 23 C 3.635289 2.362107 4.892690 3.429891 1.522543 11 12 13 14 15 11 C 0.000000 12 H 2.232157 0.000000 13 H 2.144623 1.733344 0.000000 14 H 1.085318 2.993400 2.236734 0.000000 15 H 1.081265 2.427679 2.761752 1.743055 0.000000 16 H 2.236983 4.090719 4.274140 2.661423 2.493595 17 H 3.451501 4.829180 4.631904 3.660019 4.283238 18 H 3.923284 4.216936 3.884437 4.200801 4.926968 19 H 3.494990 2.481845 2.526242 4.005397 4.277465 20 C 1.521456 3.237938 3.331777 2.089754 2.168971 21 C 2.490529 3.775983 3.591152 2.806725 3.398122 22 C 2.856728 3.329088 3.054762 3.212096 3.855017 23 C 2.546985 2.124304 2.125432 3.100129 3.405323 16 17 18 19 20 16 H 0.000000 17 H 2.457718 0.000000 18 H 4.223765 2.452863 0.000000 19 H 4.812192 4.194186 2.407004 0.000000 20 C 1.072685 2.139587 3.343683 3.762149 0.000000 21 C 2.131240 1.070792 2.126662 3.327527 1.388166 22 C 3.342374 2.134101 1.071978 2.097420 2.373701 23 C 3.781453 3.347406 2.111410 1.045770 2.723441 21 22 23 21 C 0.000000 22 C 1.382512 0.000000 23 C 2.389310 1.374437 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534865 1.138187 -0.211351 2 6 0 0.366360 0.687432 -0.998721 3 6 0 0.325326 -0.700939 -0.954574 4 6 0 1.501782 -1.156145 -0.180595 5 8 0 2.095583 -0.007348 0.343595 6 1 0 -0.019322 1.289215 -1.794930 7 1 0 -0.116109 -1.291361 -1.700046 8 8 0 1.969248 2.225458 -0.006515 9 8 0 1.951349 -2.245522 0.015799 10 6 0 -2.284928 -0.758062 -0.725664 11 6 0 -2.391843 0.790593 -0.572376 12 1 0 -1.975392 -1.091607 -1.697727 13 1 0 -3.277353 -1.162609 -0.555651 14 1 0 -3.312733 1.014397 -0.043426 15 1 0 -2.448414 1.283833 -1.532922 16 1 0 -1.061708 2.412313 0.205351 17 1 0 -0.487477 1.216772 2.274486 18 1 0 -0.647373 -1.230717 2.302218 19 1 0 -1.237420 -2.396083 0.280478 20 6 0 -1.280366 1.365801 0.292832 21 6 0 -0.970494 0.699802 1.470724 22 6 0 -1.043829 -0.680763 1.471851 23 6 0 -1.347896 -1.356718 0.314395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2355024 0.8492026 0.6484972 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.6667888681 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.20D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998763 -0.032574 0.003539 0.037398 Ang= -5.70 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.602202441 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0019 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 -0.003719744 -0.000077496 0.007396809 2 6 -0.009161909 0.006355284 0.012334222 3 6 0.014631047 -0.007558675 -0.001590511 4 6 -0.006078983 -0.004239299 -0.000036876 5 8 -0.001010660 -0.000727087 -0.000291508 6 1 0.000017942 -0.003034781 0.000767761 7 1 -0.011710103 0.002159692 -0.008830114 8 8 0.005615801 -0.000655719 -0.001879485 9 8 0.004441949 0.003716877 0.003172683 10 6 -0.000139500 -0.002607286 0.017459521 11 6 0.000662451 -0.001356249 -0.001745792 12 1 0.003050503 0.009072412 -0.000674101 13 1 -0.001763865 -0.000238117 -0.000106935 14 1 -0.000825230 0.001775254 -0.000526823 15 1 -0.000219987 -0.000835509 -0.001676212 16 1 0.001122375 0.001471043 0.003492312 17 1 0.000290055 -0.000727039 0.000366371 18 1 0.000310694 -0.001118513 0.000407660 19 1 -0.022073773 -0.006059699 -0.003181674 20 6 -0.003497641 -0.009176157 -0.008916391 21 6 0.005668954 0.009758196 -0.006876000 22 6 -0.001944970 -0.007953822 0.001542330 23 6 0.026334595 0.012056693 -0.010607246 ------------------------------------------------------------------- Cartesian Forces: Max 0.026334595 RMS 0.006944127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023056950 RMS 0.003894220 Search for a local minimum. Step number 20 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 19 20 DE= -3.52D-03 DEPred=-6.77D-03 R= 5.20D-01 TightC=F SS= 1.41D+00 RLast= 4.96D-01 DXNew= 5.0454D+00 1.4894D+00 Trust test= 5.20D-01 RLast= 4.96D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 0 0 0 0 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00781 0.01005 0.01061 0.01142 0.01396 Eigenvalues --- 0.01504 0.01736 0.01919 0.02107 0.02193 Eigenvalues --- 0.02506 0.02888 0.02996 0.03179 0.03737 Eigenvalues --- 0.04771 0.05689 0.05743 0.06690 0.07293 Eigenvalues --- 0.09359 0.09988 0.10702 0.12595 0.13461 Eigenvalues --- 0.14547 0.14725 0.15472 0.15641 0.16873 Eigenvalues --- 0.18718 0.21226 0.24392 0.24822 0.24972 Eigenvalues --- 0.26368 0.26877 0.28055 0.29875 0.30471 Eigenvalues --- 0.32754 0.33272 0.33708 0.34076 0.34516 Eigenvalues --- 0.34960 0.35062 0.35126 0.35677 0.36745 Eigenvalues --- 0.38250 0.41862 0.43553 0.45423 0.47221 Eigenvalues --- 0.52046 0.56860 0.63065 1.04576 1.07224 Eigenvalues --- 2.585261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.69121660D-03 EMin= 7.80538850D-03 Quartic linear search produced a step of -0.26533. Iteration 1 RMS(Cart)= 0.05468000 RMS(Int)= 0.00183247 Iteration 2 RMS(Cart)= 0.00333649 RMS(Int)= 0.00060928 Iteration 3 RMS(Cart)= 0.00001764 RMS(Int)= 0.00060926 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00060926 Iteration 1 RMS(Cart)= 0.00001665 RMS(Int)= 0.00000322 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79560 0.00126 -0.00068 0.00913 0.00815 2.80375 R2 2.62843 0.00176 -0.00096 0.00979 0.00813 2.63656 R3 2.24616 0.00585 0.00099 0.00123 0.00222 2.24837 R4 2.62611 -0.01179 0.00470 -0.03500 -0.02975 2.59636 R5 2.02196 -0.00283 -0.00100 -0.00391 -0.00492 2.01704 R6 4.15740 -0.01128 0.00000 0.00000 0.00000 4.15740 R7 2.79673 -0.00104 -0.00358 -0.00606 -0.00896 2.78777 R8 1.98123 0.01203 0.00598 0.03769 0.04377 2.02500 R9 4.62817 0.00151 -0.06143 0.13323 0.07086 4.69903 R10 4.15740 -0.01107 0.00000 0.00000 0.00000 4.15740 R11 2.63690 -0.00022 0.00195 -0.00278 -0.00108 2.63582 R12 2.25775 -0.00619 -0.00132 -0.00036 -0.00168 2.25607 R13 3.53376 0.00728 -0.04541 0.12821 0.08398 3.61774 R14 2.94777 0.00101 -0.00739 0.02040 0.01307 2.96084 R15 2.02824 0.01192 0.00546 -0.01843 -0.01293 2.01531 R16 2.05057 0.00060 0.00111 -0.00050 0.00062 2.05118 R17 2.87719 -0.00033 0.00662 -0.03338 -0.02661 2.85057 R18 2.05095 -0.00024 0.00084 -0.00001 0.00082 2.05178 R19 2.04330 0.00021 0.00047 0.00167 0.00214 2.04543 R20 2.87514 0.00036 0.00066 0.00250 0.00304 2.87818 R21 2.02708 0.00049 0.00017 0.00428 0.00444 2.03152 R22 2.02350 0.00080 0.00069 0.00288 0.00357 2.02707 R23 2.02574 0.00099 -0.00011 0.00697 0.00686 2.03260 R24 1.97622 0.02306 0.02771 0.06712 0.09483 2.07105 R25 2.62325 -0.00775 0.00041 -0.00833 -0.00810 2.61515 R26 2.61257 0.00553 -0.00141 0.01769 0.01625 2.62882 R27 2.59731 0.00675 0.00387 0.02210 0.02612 2.62343 A1 1.85441 -0.00016 -0.00137 0.00571 0.00404 1.85846 A2 2.29041 -0.00035 0.00181 -0.00837 -0.00638 2.28403 A3 2.13801 0.00054 -0.00035 0.00256 0.00239 2.14041 A4 1.88685 -0.00092 0.00010 -0.01036 -0.00923 1.87763 A5 2.10529 0.00009 0.00080 0.00464 0.00510 2.11038 A6 2.18327 0.00135 -0.00007 0.01717 0.01632 2.19959 A7 1.87594 0.00498 -0.00012 0.02054 0.01864 1.89458 A8 2.15612 -0.00056 -0.01516 0.03164 0.01464 2.17076 A9 1.74920 -0.00341 0.00002 -0.00755 -0.01013 1.73907 A10 2.13334 -0.00391 0.01330 -0.01071 0.00294 2.13628 A11 2.59901 -0.00346 -0.00720 -0.04264 -0.05104 2.54797 A12 1.85616 -0.00221 -0.00101 -0.00136 -0.00145 1.85472 A13 2.29901 -0.00027 0.00191 -0.00835 -0.00733 2.29168 A14 2.12798 0.00250 -0.00111 0.01002 0.00804 2.13602 A15 1.93544 -0.00145 0.00197 -0.00954 -0.00790 1.92754 A16 2.00126 -0.00148 -0.00207 0.00245 0.00061 2.00187 A17 1.86716 0.00038 0.00427 0.00380 0.00777 1.87493 A18 1.94488 -0.00184 -0.00521 0.02125 0.01578 1.96066 A19 1.86482 0.00035 0.00974 -0.02295 -0.01305 1.85177 A20 1.89546 0.00054 -0.00062 -0.03418 -0.03469 1.86077 A21 1.88520 0.00240 -0.00596 0.03100 0.02461 1.90981 A22 1.88680 -0.00221 -0.00552 0.01026 0.00465 1.89145 A23 1.94891 -0.00049 0.00168 -0.00939 -0.00770 1.94121 A24 1.96184 0.00333 0.00405 -0.00591 -0.00219 1.95965 A25 1.86972 0.00062 -0.00167 0.00383 0.00225 1.87198 A26 1.83874 0.00021 -0.00387 0.02888 0.02503 1.86376 A27 1.95082 -0.00159 0.00406 -0.02343 -0.01931 1.93151 A28 1.51731 -0.00258 0.01813 -0.00670 0.01139 1.52870 A29 1.89765 0.00235 0.03268 -0.01428 0.01862 1.91627 A30 2.06165 -0.00108 -0.00059 -0.01818 -0.01843 2.04322 A31 2.05355 0.00039 -0.00341 0.02115 0.01740 2.07095 A32 2.08491 0.00062 -0.00313 0.00937 0.00664 2.09155 A33 2.10132 -0.00088 -0.00148 0.00210 0.00069 2.10202 A34 2.10067 -0.00079 0.00099 -0.01274 -0.01172 2.08895 A35 2.05776 0.00188 0.00220 0.01542 0.01716 2.07492 A36 2.08670 0.00035 -0.00064 0.00890 0.00830 2.09499 A37 2.07354 0.00206 0.00510 0.00262 0.00770 2.08124 A38 2.09689 -0.00226 -0.00370 -0.01200 -0.01568 2.08121 A39 2.01933 0.00101 -0.00504 0.02482 0.01954 2.03887 A40 2.11536 0.00031 0.00459 0.00539 0.00986 2.12521 A41 2.08603 -0.00081 0.00256 -0.01705 -0.01504 2.07098 D1 -0.06513 0.00069 0.00356 -0.01006 -0.00694 -0.07207 D2 -2.74767 -0.00068 0.00195 -0.03712 -0.03586 -2.78352 D3 3.10508 -0.00035 -0.00322 -0.00614 -0.00927 3.09581 D4 0.42255 -0.00172 -0.00483 -0.03320 -0.03819 0.38436 D5 0.15115 -0.00128 -0.00058 -0.01291 -0.01315 0.13800 D6 -3.01596 -0.00037 0.00547 -0.01663 -0.01124 -3.02719 D7 -0.03856 -0.00008 -0.00500 0.02656 0.02217 -0.01639 D8 -2.68440 -0.00012 -0.00602 -0.04980 -0.05670 -2.74110 D9 2.85393 -0.00477 -0.01997 -0.04313 -0.06532 2.78861 D10 2.61826 0.00091 -0.00302 0.05048 0.04872 2.66698 D11 -0.02758 0.00088 -0.00403 -0.02588 -0.03015 -0.05773 D12 -0.77244 -0.00378 -0.01799 -0.01920 -0.03877 -0.81120 D13 0.12827 -0.00057 0.00442 -0.03320 -0.02931 0.09896 D14 -3.00351 -0.00280 -0.00995 -0.07188 -0.08167 -3.08518 D15 2.78200 0.00057 -0.00465 0.05643 0.05160 2.83360 D16 -0.34978 -0.00166 -0.01902 0.01775 -0.00076 -0.35054 D17 -2.52418 0.00651 0.02876 0.07569 0.10284 -2.42133 D18 0.62723 0.00428 0.01439 0.03701 0.05048 0.67772 D19 -1.29913 0.00713 0.01083 0.01905 0.02883 -1.27030 D20 1.36964 0.00144 -0.01253 -0.08159 -0.09244 1.27720 D21 -0.17472 0.00159 -0.00254 0.03017 0.02729 -0.14743 D22 2.95824 0.00353 0.01001 0.06407 0.07377 3.03201 D23 2.37224 -0.00051 0.02436 -0.05338 -0.02898 2.34326 D24 0.31977 0.00038 0.02882 -0.05899 -0.03014 0.28963 D25 -1.88891 0.00025 0.01848 -0.01516 0.00334 -1.88557 D26 0.30802 -0.00034 0.01034 -0.02874 -0.01834 0.28968 D27 -1.74446 0.00056 0.01481 -0.03435 -0.01950 -1.76396 D28 2.33005 0.00043 0.00447 0.00948 0.01398 2.34402 D29 -1.74895 -0.00245 0.01785 -0.08024 -0.06248 -1.81143 D30 2.48176 -0.00155 0.02231 -0.08585 -0.06364 2.41811 D31 0.27308 -0.00168 0.01198 -0.04201 -0.03017 0.24291 D32 1.45873 0.00312 0.00431 -0.00846 -0.00463 1.45410 D33 1.61769 0.00194 -0.00618 0.00199 -0.00333 1.61436 D34 -2.75891 0.00297 0.01529 -0.01799 -0.00350 -2.76240 D35 -2.59995 0.00178 0.00480 -0.00754 -0.00219 -2.60214 D36 -0.72934 0.00622 0.01312 -0.01102 0.00151 -0.72783 D37 -0.57038 0.00504 0.00262 -0.00057 0.00282 -0.56756 D38 3.12732 0.00136 -0.00333 0.03862 0.03574 -3.12013 D39 0.36002 0.00007 -0.00999 0.00433 -0.00567 0.35435 D40 -0.93514 -0.00148 -0.01006 0.03151 0.02186 -0.91327 D41 2.58075 -0.00277 -0.01673 -0.00278 -0.01955 2.56121 D42 1.08125 0.00048 -0.00211 0.00307 0.00098 1.08224 D43 -1.68604 -0.00081 -0.00877 -0.03122 -0.04043 -1.72647 D44 2.79518 0.00159 0.00812 0.03416 0.04236 2.83754 D45 -0.77472 0.00158 -0.00871 0.06658 0.05786 -0.71686 D46 -1.43722 0.00081 0.00123 0.06094 0.06230 -1.37492 D47 1.27607 0.00079 -0.01560 0.09337 0.07780 1.35387 D48 0.58753 0.00087 -0.00101 0.07047 0.06947 0.65699 D49 -2.98238 0.00086 -0.01784 0.10290 0.08497 -2.89741 D50 -2.74282 -0.00089 0.01074 -0.02264 -0.01184 -2.75466 D51 0.62879 -0.00183 0.00171 -0.04405 -0.04251 0.58629 D52 -0.03542 -0.00133 -0.00559 0.00333 -0.00211 -0.03753 D53 -2.94699 -0.00227 -0.01461 -0.01807 -0.03278 -2.97977 D54 0.04146 -0.00089 -0.00729 -0.02070 -0.02785 0.01361 D55 -2.85405 -0.00182 -0.01164 -0.01882 -0.03038 -2.88442 D56 2.95312 0.00003 0.00144 0.00273 0.00425 2.95737 D57 0.05761 -0.00090 -0.00291 0.00460 0.00172 0.05934 D58 2.81073 0.00053 0.00238 0.02044 0.02268 2.83341 D59 0.05742 -0.00119 -0.00309 -0.02410 -0.02682 0.03060 D60 -0.57512 0.00123 0.00594 0.01948 0.02531 -0.54981 D61 2.95476 -0.00049 0.00047 -0.02506 -0.02420 2.93057 Item Value Threshold Converged? Maximum Force 0.023057 0.000450 NO RMS Force 0.003651 0.000300 NO Maximum Displacement 0.268412 0.001800 NO RMS Displacement 0.055440 0.001200 NO Predicted change in Energy=-4.405661D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251710 -0.354158 -0.274893 2 6 0 0.578378 0.934881 0.018910 3 6 0 -0.774542 0.697990 0.053270 4 6 0 -1.008624 -0.729361 -0.236840 5 8 0 0.250490 -1.325288 -0.307632 6 1 0 1.047178 1.864537 -0.216142 7 1 0 -1.524154 1.446864 -0.106626 8 8 0 2.401790 -0.612564 -0.436567 9 8 0 -2.019140 -1.353355 -0.358451 10 6 0 -1.086254 2.223329 2.215116 11 6 0 0.455791 2.445220 2.381693 12 1 0 -1.512382 2.685077 1.353411 13 1 0 -1.574353 2.676842 3.072008 14 1 0 0.653024 2.715577 3.414586 15 1 0 0.802951 3.263275 1.763753 16 1 0 2.306162 1.298676 1.905105 17 1 0 1.436313 -0.860196 2.708909 18 1 0 -0.997064 -1.207983 2.823582 19 1 0 -2.511571 0.522160 2.008238 20 6 0 1.255183 1.180270 2.097784 21 6 0 0.773295 -0.028836 2.567858 22 6 0 -0.602389 -0.227162 2.625716 23 6 0 -1.450894 0.761249 2.145768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483683 0.000000 3 C 2.306600 1.373933 0.000000 4 C 2.291579 2.313803 1.475225 0.000000 5 O 1.395208 2.307055 2.296649 1.394815 0.000000 6 H 2.228877 1.067372 2.179927 3.309843 3.289082 7 H 3.313218 2.167609 1.071586 2.240242 3.297665 8 O 1.189788 2.434517 3.470818 3.418254 2.269954 9 O 3.421087 3.482173 2.434452 1.193859 2.270372 10 C 4.278979 3.042108 2.664095 3.838814 4.554539 11 C 3.940489 2.806937 3.160393 4.367973 4.635876 12 H 4.419110 3.035681 2.486622 3.800140 4.685063 13 H 5.326851 4.121904 3.697071 4.782337 5.546987 14 H 4.836730 3.834980 4.172176 5.287872 5.508678 15 H 4.176515 2.918275 3.463368 4.819265 5.064657 16 H 2.931914 2.583663 3.644291 4.437192 4.000897 17 H 3.032034 3.345810 3.790546 3.830440 3.274448 18 H 3.922569 3.865238 3.369996 3.097643 3.372633 19 H 4.488085 3.698047 2.621085 2.977504 4.050346 20 C 2.825611 2.200000 2.921030 3.771205 3.615696 21 C 2.901026 2.732011 3.040926 3.395925 3.197273 22 C 3.444902 3.088688 2.739164 2.934529 3.246200 23 C 3.795761 2.944761 2.200000 2.845056 3.642460 6 7 8 9 10 6 H 0.000000 7 H 2.607334 0.000000 8 O 2.831888 4.445576 0.000000 9 O 4.447178 2.854761 4.483246 0.000000 10 C 3.254425 2.486994 5.219211 4.504020 0.000000 11 C 2.726844 3.332961 4.591246 5.297438 1.566808 12 H 3.112576 1.914424 5.422103 4.415452 1.066458 13 H 4.283013 3.408677 6.240193 5.311156 1.085440 14 H 3.749908 4.329974 5.382015 6.158935 2.169360 15 H 2.436410 3.494721 4.734957 5.812161 2.203250 16 H 2.530796 4.329012 3.024138 5.555645 3.529813 17 H 4.016406 4.691921 3.299619 4.646725 4.014386 18 H 4.781132 3.989004 4.747136 3.345311 3.485984 19 H 4.406193 2.510522 5.604087 3.059619 2.228969 20 C 2.421929 3.557416 3.309365 4.813890 2.565943 21 C 3.377948 3.822150 3.466887 4.256211 2.941870 22 C 3.895181 3.334323 4.307111 3.490093 2.531328 23 C 3.610571 2.355571 4.837250 3.326495 1.508459 11 12 13 14 15 11 C 0.000000 12 H 2.233518 0.000000 13 H 2.156773 1.719734 0.000000 14 H 1.085754 2.989709 2.253901 0.000000 15 H 1.082397 2.421458 2.776150 1.745767 0.000000 16 H 2.228356 4.099727 4.280118 2.649341 2.477756 17 H 3.463274 4.806364 4.659033 3.727958 4.277555 18 H 3.956254 4.193194 3.935333 4.297255 4.935122 19 H 3.555681 2.470908 2.579271 4.099214 4.308078 20 C 1.523066 3.236967 3.345910 2.110386 2.157545 21 C 2.501284 3.750271 3.617502 2.874582 3.389021 22 C 2.884600 3.305750 3.094694 3.295162 3.860195 23 C 2.554773 2.081521 2.131352 3.139390 3.389083 16 17 18 19 20 16 H 0.000000 17 H 2.462410 0.000000 18 H 4.247144 2.460777 0.000000 19 H 4.881001 4.241183 2.439654 0.000000 20 C 1.075036 2.137705 3.362016 3.824861 0.000000 21 C 2.133357 1.072681 2.142417 3.377443 1.383880 22 C 3.362608 2.136342 1.075606 2.141901 2.389592 23 C 3.802922 3.358894 2.131493 1.095954 2.738746 21 22 23 21 C 0.000000 22 C 1.391111 0.000000 23 C 2.397793 1.388259 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488453 1.146140 -0.231386 2 6 0 0.326488 0.684530 -1.030178 3 6 0 0.323760 -0.689135 -1.003176 4 6 0 1.483853 -1.145371 -0.214302 5 8 0 2.071774 0.002986 0.315919 6 1 0 -0.089722 1.298185 -1.797954 7 1 0 -0.149115 -1.307814 -1.739330 8 8 0 1.900467 2.241711 -0.017927 9 8 0 1.893539 -2.241343 0.022983 10 6 0 -2.313612 -0.774725 -0.636646 11 6 0 -2.426497 0.781217 -0.491087 12 1 0 -2.049397 -1.112950 -1.612929 13 1 0 -3.293462 -1.192636 -0.428260 14 1 0 -3.337936 1.008770 0.053303 15 1 0 -2.502078 1.260799 -1.458492 16 1 0 -1.108136 2.429281 0.224021 17 1 0 -0.305646 1.217642 2.211835 18 1 0 -0.402243 -1.241065 2.241075 19 1 0 -1.149714 -2.451416 0.259094 20 6 0 -1.275128 1.371011 0.312792 21 6 0 -0.839528 0.697432 1.440474 22 6 0 -0.887930 -0.692776 1.453410 23 6 0 -1.302989 -1.367593 0.313405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2396972 0.8777714 0.6606114 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 821.8388902432 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.17D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.000107 -0.013930 -0.003466 Ang= -1.65 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.604851623 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000298555 0.001834812 0.003716400 2 6 0.001358990 0.002120903 0.003762487 3 6 -0.008522865 0.010579447 -0.002119870 4 6 -0.005529780 -0.003946776 0.004988271 5 8 0.000753863 0.002911967 -0.000563995 6 1 0.000404327 -0.001795694 -0.000854489 7 1 0.001920567 -0.010090996 -0.006800771 8 8 0.002922160 -0.001688955 -0.001427829 9 8 0.003351920 0.001855311 -0.001241660 10 6 0.002192285 0.000338883 0.014873899 11 6 -0.002978734 -0.002707758 -0.006025605 12 1 0.002739435 0.014354431 -0.005874511 13 1 -0.001155467 -0.002965782 0.001097584 14 1 -0.000095403 -0.000438662 -0.000927414 15 1 -0.000953484 -0.000061863 -0.000160698 16 1 -0.000897057 -0.000955291 0.001451464 17 1 0.000049566 0.000427021 -0.001113540 18 1 0.001698139 0.001998209 -0.000868288 19 1 0.014742756 0.003817198 0.002215979 20 6 -0.006512727 -0.008040224 -0.004047324 21 6 0.000938502 0.005662780 0.004004060 22 6 -0.005505691 0.005435159 -0.000822396 23 6 -0.000622747 -0.018644120 -0.003261753 ------------------------------------------------------------------- Cartesian Forces: Max 0.018644120 RMS 0.005211643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015430862 RMS 0.003121343 Search for a local minimum. Step number 21 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 20 21 DE= -2.65D-03 DEPred=-4.41D-03 R= 6.01D-01 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 5.0454D+00 1.1256D+00 Trust test= 6.01D-01 RLast= 3.75D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 0 0 0 0 0 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00727 0.01004 0.01088 0.01139 0.01405 Eigenvalues --- 0.01496 0.01771 0.02025 0.02121 0.02187 Eigenvalues --- 0.02566 0.02783 0.02938 0.03625 0.04047 Eigenvalues --- 0.04751 0.05097 0.05664 0.07143 0.07546 Eigenvalues --- 0.09344 0.09725 0.10933 0.12391 0.13630 Eigenvalues --- 0.14675 0.14909 0.15531 0.15744 0.18394 Eigenvalues --- 0.18756 0.21238 0.24237 0.24853 0.24935 Eigenvalues --- 0.25243 0.27548 0.28394 0.30415 0.31025 Eigenvalues --- 0.32972 0.33231 0.33727 0.34077 0.34848 Eigenvalues --- 0.34967 0.35074 0.35223 0.36013 0.37933 Eigenvalues --- 0.41122 0.43103 0.44941 0.45321 0.47409 Eigenvalues --- 0.51513 0.55203 0.61700 1.04141 1.06995 Eigenvalues --- 2.578981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.59506632D-03 EMin= 7.26542714D-03 Quartic linear search produced a step of -0.24523. Iteration 1 RMS(Cart)= 0.04622138 RMS(Int)= 0.00095864 Iteration 2 RMS(Cart)= 0.00114916 RMS(Int)= 0.00033029 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00033029 Iteration 1 RMS(Cart)= 0.00009103 RMS(Int)= 0.00001782 Iteration 2 RMS(Cart)= 0.00001545 RMS(Int)= 0.00001903 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00001949 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00001958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80375 -0.00080 -0.00200 0.00241 0.00054 2.80429 R2 2.63656 0.00019 -0.00199 -0.00105 -0.00280 2.63376 R3 2.24837 0.00339 -0.00054 0.00428 0.00374 2.25211 R4 2.59636 0.00178 0.00730 -0.01356 -0.00626 2.59010 R5 2.01704 -0.00120 0.00121 -0.00670 -0.00549 2.01155 R6 4.15740 -0.00462 0.00000 0.00000 0.00000 4.15740 R7 2.78777 -0.00049 0.00220 -0.00079 0.00117 2.78894 R8 2.02500 -0.00530 -0.01073 0.00077 -0.00973 2.01528 R9 4.69903 -0.00616 -0.01738 0.03772 0.02031 4.71935 R10 4.15740 0.00153 0.00000 0.00000 0.00000 4.15740 R11 2.63582 0.00113 0.00027 0.00079 0.00110 2.63692 R12 2.25607 -0.00368 0.00041 -0.00551 -0.00510 2.25097 R13 3.61774 0.00569 -0.02059 0.10449 0.08369 3.70143 R14 2.96084 -0.00580 -0.00321 -0.01065 -0.01422 2.94662 R15 2.01531 0.01543 0.00317 0.03456 0.03749 2.05281 R16 2.05118 0.00015 -0.00015 0.00013 -0.00002 2.05116 R17 2.85057 0.00726 0.00653 0.00770 0.01397 2.86455 R18 2.05178 -0.00101 -0.00020 -0.00248 -0.00268 2.04910 R19 2.04543 -0.00026 -0.00052 -0.00119 -0.00172 2.04372 R20 2.87818 -0.00037 -0.00075 -0.00146 -0.00203 2.87615 R21 2.03152 -0.00124 -0.00109 -0.00101 -0.00210 2.02942 R22 2.02707 -0.00045 -0.00088 -0.00030 -0.00118 2.02590 R23 2.03260 -0.00260 -0.00168 -0.00317 -0.00485 2.02775 R24 2.07105 -0.01538 -0.02326 0.00380 -0.01945 2.05160 R25 2.61515 -0.00802 0.00199 -0.01587 -0.01360 2.60156 R26 2.62882 -0.00438 -0.00399 0.00297 -0.00086 2.62795 R27 2.62343 -0.00909 -0.00641 -0.01855 -0.02510 2.59833 A1 1.85846 -0.00163 -0.00099 -0.00541 -0.00696 1.85150 A2 2.28403 0.00210 0.00157 0.00738 0.00791 2.29194 A3 2.14041 -0.00044 -0.00059 -0.00019 -0.00179 2.13862 A4 1.87763 0.00008 0.00226 0.00630 0.00843 1.88606 A5 2.11038 -0.00105 -0.00125 -0.01218 -0.01338 2.09701 A6 2.19959 0.00100 -0.00400 0.00641 0.00248 2.20207 A7 1.89458 0.00153 -0.00457 0.00145 -0.00268 1.89189 A8 2.17076 0.00114 -0.00359 0.01004 0.00676 2.17752 A9 1.73907 -0.00155 0.00249 0.00192 0.00445 1.74352 A10 2.13628 -0.00334 -0.00072 -0.00898 -0.00973 2.12655 A11 2.54797 -0.00120 0.01252 -0.02937 -0.01635 2.53161 A12 1.85472 -0.00289 0.00035 -0.00139 -0.00166 1.85305 A13 2.29168 0.00198 0.00180 -0.00056 0.00102 2.29270 A14 2.13602 0.00093 -0.00197 0.00352 0.00134 2.13735 A15 1.92754 0.00304 0.00194 0.00521 0.00750 1.93504 A16 2.00187 -0.00223 -0.00015 -0.06318 -0.06329 1.93858 A17 1.87493 0.00329 -0.00191 0.03476 0.03351 1.90844 A18 1.96066 -0.00604 -0.00387 -0.00468 -0.00850 1.95216 A19 1.85177 -0.00139 0.00320 0.01313 0.01692 1.86869 A20 1.86077 0.00625 0.00851 0.03907 0.04744 1.90821 A21 1.90981 0.00036 -0.00604 -0.01836 -0.02470 1.88511 A22 1.89145 0.00006 -0.00114 -0.00289 -0.00388 1.88757 A23 1.94121 -0.00184 0.00189 -0.00567 -0.00349 1.93772 A24 1.95965 0.00217 0.00054 0.00261 0.00252 1.96216 A25 1.87198 0.00051 -0.00055 0.00295 0.00226 1.87424 A26 1.86376 -0.00269 -0.00614 0.00799 0.00212 1.86588 A27 1.93151 0.00166 0.00474 -0.00434 0.00059 1.93210 A28 1.52870 -0.00284 -0.00279 -0.01157 -0.01498 1.51371 A29 1.91627 -0.00267 -0.00457 -0.00660 -0.01211 1.90416 A30 2.04322 0.00016 0.00452 -0.00907 -0.00469 2.03853 A31 2.07095 0.00088 -0.00427 0.00469 0.00022 2.07117 A32 2.09155 -0.00162 -0.00163 -0.00472 -0.00637 2.08518 A33 2.10202 -0.00023 -0.00017 -0.00465 -0.00499 2.09703 A34 2.08895 0.00087 0.00287 -0.00062 0.00198 2.09093 A35 2.07492 -0.00099 -0.00421 -0.00050 -0.00493 2.06999 A36 2.09499 -0.00126 -0.00203 0.00244 0.00061 2.09560 A37 2.08124 0.00060 -0.00189 0.00531 0.00361 2.08486 A38 2.08121 0.00054 0.00385 -0.00697 -0.00358 2.07763 A39 2.03887 -0.00175 -0.00479 -0.00164 -0.00628 2.03259 A40 2.12521 0.00229 -0.00242 0.00328 0.00036 2.12557 A41 2.07098 -0.00103 0.00369 -0.00636 -0.00236 2.06862 D1 -0.07207 0.00091 0.00170 0.02353 0.02522 -0.04685 D2 -2.78352 0.00053 0.00879 0.02010 0.02901 -2.75451 D3 3.09581 -0.00036 0.00227 -0.05463 -0.05256 3.04325 D4 0.38436 -0.00074 0.00936 -0.05806 -0.04877 0.33559 D5 0.13800 -0.00084 0.00323 -0.03806 -0.03481 0.10320 D6 -3.02719 0.00035 0.00276 0.03228 0.03467 -2.99253 D7 -0.01639 -0.00042 -0.00544 -0.00114 -0.00665 -0.02304 D8 -2.74110 0.00203 0.01391 -0.00459 0.00964 -2.73146 D9 2.78861 -0.00268 0.01602 -0.04933 -0.03292 2.75570 D10 2.66698 -0.00068 -0.01195 -0.00335 -0.01558 2.65140 D11 -0.05773 0.00176 0.00739 -0.00680 0.00071 -0.05703 D12 -0.81120 -0.00294 0.00951 -0.05154 -0.04185 -0.85306 D13 0.09896 -0.00033 0.00719 -0.02167 -0.01439 0.08457 D14 -3.08518 0.00014 0.02003 0.02160 0.04151 -3.04366 D15 2.83360 -0.00146 -0.01265 -0.01290 -0.02543 2.80817 D16 -0.35054 -0.00099 0.00019 0.03037 0.03048 -0.32006 D17 -2.42133 0.00320 -0.02522 0.04552 0.02087 -2.40046 D18 0.67772 0.00368 -0.01238 0.08879 0.07678 0.75449 D19 -1.27030 0.00002 -0.00707 0.00649 0.00033 -1.26997 D20 1.27720 -0.00279 0.02267 -0.05680 -0.03410 1.24310 D21 -0.14743 0.00070 -0.00669 0.03702 0.03048 -0.11695 D22 3.03201 0.00024 -0.01809 -0.00136 -0.01925 3.01276 D23 2.34326 -0.00184 0.00711 -0.06966 -0.06274 2.28052 D24 0.28963 -0.00142 0.00739 -0.06821 -0.06113 0.22850 D25 -1.88557 -0.00384 -0.00082 -0.06012 -0.06113 -1.94671 D26 0.28968 -0.00101 0.00450 -0.07224 -0.06771 0.22197 D27 -1.76396 -0.00060 0.00478 -0.07078 -0.06609 -1.83005 D28 2.34402 -0.00302 -0.00343 -0.06269 -0.06610 2.27793 D29 -1.81143 0.00002 0.01532 -0.06961 -0.05386 -1.86530 D30 2.41811 0.00044 0.01561 -0.06816 -0.05225 2.36586 D31 0.24291 -0.00198 0.00740 -0.06007 -0.05225 0.19066 D32 1.45410 -0.00092 0.00114 0.02092 0.02102 1.47511 D33 1.61436 -0.00074 0.00082 0.01595 0.01590 1.63026 D34 -2.76240 0.00093 0.00086 0.03658 0.03684 -2.72557 D35 -2.60214 0.00112 0.00054 0.03161 0.03171 -2.57042 D36 -0.72783 0.00363 -0.00037 0.04026 0.04032 -0.68751 D37 -0.56756 0.00381 -0.00069 0.03529 0.03520 -0.53236 D38 -3.12013 0.00106 -0.00876 0.03977 0.03114 -3.08898 D39 0.35435 0.00294 0.00139 0.05681 0.05823 0.41259 D40 -0.91327 -0.00128 -0.00536 -0.01533 -0.02110 -0.93438 D41 2.56121 0.00060 0.00479 0.00171 0.00599 2.56719 D42 1.08224 0.00053 -0.00024 0.01144 0.01103 1.09326 D43 -1.72647 0.00241 0.00991 0.02848 0.03812 -1.68835 D44 2.83754 0.00075 -0.01039 0.04814 0.03783 2.87537 D45 -0.71686 -0.00113 -0.01419 0.02398 0.00981 -0.70705 D46 -1.37492 0.00035 -0.01528 0.05115 0.03585 -1.33906 D47 1.35387 -0.00153 -0.01908 0.02698 0.00783 1.36170 D48 0.65699 0.00028 -0.01704 0.05695 0.04008 0.69707 D49 -2.89741 -0.00159 -0.02084 0.03278 0.01206 -2.88535 D50 -2.75466 0.00028 0.00290 -0.00510 -0.00194 -2.75660 D51 0.58629 0.00220 0.01042 0.02788 0.03855 0.62484 D52 -0.03753 -0.00120 0.00052 -0.03091 -0.03026 -0.06779 D53 -2.97977 0.00072 0.00804 0.00207 0.01023 -2.96953 D54 0.01361 0.00020 0.00683 0.00013 0.00702 0.02063 D55 -2.88442 0.00063 0.00745 -0.00422 0.00350 -2.88092 D56 2.95737 -0.00183 -0.00104 -0.03307 -0.03414 2.92323 D57 0.05934 -0.00140 -0.00042 -0.03742 -0.03766 0.02168 D58 2.83341 -0.00139 -0.00556 -0.01059 -0.01599 2.81741 D59 0.03060 0.00064 0.00658 0.00584 0.01234 0.04293 D60 -0.54981 -0.00208 -0.00621 -0.00666 -0.01292 -0.56273 D61 2.93057 -0.00005 0.00593 0.00977 0.01541 2.94598 Item Value Threshold Converged? Maximum Force 0.015399 0.000450 NO RMS Force 0.003112 0.000300 NO Maximum Displacement 0.147670 0.001800 NO RMS Displacement 0.046219 0.001200 NO Predicted change in Energy=-2.904195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.225940 -0.385636 -0.229822 2 6 0 0.574559 0.921855 0.031581 3 6 0 -0.782260 0.727833 0.033646 4 6 0 -1.049858 -0.694337 -0.256070 5 8 0 0.195770 -1.320861 -0.310931 6 1 0 1.079233 1.827963 -0.207917 7 1 0 -1.505399 1.487276 -0.160281 8 8 0 2.368876 -0.674264 -0.405033 9 8 0 -2.069837 -1.282487 -0.436595 10 6 0 -1.092786 2.202253 2.232967 11 6 0 0.440793 2.451000 2.365742 12 1 0 -1.498047 2.715442 1.365531 13 1 0 -1.598934 2.603047 3.105511 14 1 0 0.646594 2.754898 3.386075 15 1 0 0.760813 3.255804 1.718058 16 1 0 2.308371 1.326758 1.927712 17 1 0 1.482835 -0.819584 2.756293 18 1 0 -0.943929 -1.223935 2.825127 19 1 0 -2.463477 0.468189 1.993809 20 6 0 1.257624 1.193490 2.105137 21 6 0 0.801844 -0.005534 2.605009 22 6 0 -0.569129 -0.236922 2.633431 23 6 0 -1.418698 0.724798 2.139575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483969 0.000000 3 C 2.311297 1.370622 0.000000 4 C 2.296790 2.309448 1.475843 0.000000 5 O 1.393726 2.300124 2.296176 1.395397 0.000000 6 H 2.218563 1.064465 2.175728 3.301113 3.272034 7 H 3.312529 2.163963 1.066439 2.230724 3.286686 8 O 1.191766 2.440861 3.476775 3.422037 2.269213 9 O 3.421877 3.474355 2.433180 1.191162 2.269415 10 C 4.258989 3.043937 2.665962 3.819343 4.532563 11 C 3.924273 2.793651 3.147036 4.357647 4.631582 12 H 4.425149 3.048289 2.497370 3.802243 4.687353 13 H 5.294959 4.123048 3.690493 4.740723 5.503644 14 H 4.824242 3.823331 4.170059 5.295318 5.521132 15 H 4.155799 2.885518 3.407192 4.772769 5.038049 16 H 2.959545 2.601032 3.673989 4.486807 4.060110 17 H 3.028397 3.358814 3.864965 3.937582 3.363878 18 H 3.839764 3.835899 3.409970 3.128173 3.338139 19 H 4.391509 3.644971 2.595409 2.900300 3.947673 20 C 2.818986 2.200000 2.944323 3.803113 3.645117 21 C 2.891471 2.744857 3.107912 3.476927 3.255782 22 C 3.382693 3.069269 2.781197 2.964717 3.229437 23 C 3.720379 2.907841 2.200000 2.808754 3.577179 6 7 8 9 10 6 H 0.000000 7 H 2.607423 0.000000 8 O 2.821909 4.443215 0.000000 9 O 4.432136 2.840163 4.480302 0.000000 10 C 3.288719 2.531615 5.216943 4.497176 0.000000 11 C 2.723876 3.331249 4.600215 5.300498 1.559284 12 H 3.147336 1.958711 5.438574 4.422446 1.086298 13 H 4.330374 3.452404 6.229623 5.278791 1.085429 14 H 3.736731 4.337577 5.394247 6.188075 2.158823 15 H 2.418574 3.433885 4.747506 5.766385 2.193383 16 H 2.514537 4.350899 3.073996 5.618435 3.525271 17 H 3.994864 4.770487 3.286361 4.798988 4.004895 18 H 4.754642 4.071680 4.659479 3.451076 3.480169 19 H 4.387183 2.568376 5.514642 3.021039 2.223279 20 C 2.405120 3.585070 3.320292 4.864449 2.560931 21 C 3.369155 3.898549 3.458777 4.373616 2.932978 22 C 3.879962 3.413838 4.249165 3.573568 2.526690 23 C 3.601021 2.424506 4.772642 3.330138 1.515854 11 12 13 14 15 11 C 0.000000 12 H 2.197601 0.000000 13 H 2.175054 1.746523 0.000000 14 H 1.084337 2.946801 2.268076 0.000000 15 H 1.081488 2.349194 2.814165 1.745346 0.000000 16 H 2.223430 4.090636 4.275881 2.632092 2.481956 17 H 3.454722 4.828693 4.618837 3.724626 4.267087 18 H 3.953939 4.237470 3.892741 4.321520 4.919330 19 H 3.536193 2.525259 2.557525 4.103655 4.271169 20 C 1.521993 3.233740 3.338791 2.110013 2.156338 21 C 2.494427 3.772202 3.580354 2.873004 3.380043 22 C 2.883838 3.344683 3.057577 3.315937 3.847829 23 C 2.547279 2.137312 2.119750 3.152855 3.366592 16 17 18 19 20 16 H 0.000000 17 H 2.444349 0.000000 18 H 4.229521 2.461182 0.000000 19 H 4.848922 4.220559 2.421446 0.000000 20 C 1.073922 2.127719 3.348008 3.792763 0.000000 21 C 2.122111 1.072059 2.140252 3.355638 1.376686 22 C 3.350096 2.136620 1.073041 2.120107 2.379537 23 C 3.781307 3.344301 2.119657 1.085661 2.717270 21 22 23 21 C 0.000000 22 C 1.390653 0.000000 23 C 2.383447 1.374978 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434418 1.171878 -0.216601 2 6 0 0.311476 0.655151 -1.037672 3 6 0 0.354424 -0.714350 -1.002636 4 6 0 1.516741 -1.123285 -0.190291 5 8 0 2.063763 0.052466 0.324983 6 1 0 -0.098070 1.251056 -1.818861 7 1 0 -0.067825 -1.355094 -1.743207 8 8 0 1.832574 2.280688 -0.036828 9 8 0 1.982989 -2.196553 0.032360 10 6 0 -2.274074 -0.888373 -0.592681 11 6 0 -2.441244 0.661605 -0.561250 12 1 0 -2.016741 -1.233314 -1.590097 13 1 0 -3.216248 -1.357110 -0.326688 14 1 0 -3.379293 0.890224 -0.067707 15 1 0 -2.495931 1.066324 -1.562663 16 1 0 -1.235637 2.408053 0.102128 17 1 0 -0.432259 1.362683 2.160435 18 1 0 -0.363940 -1.093047 2.309227 19 1 0 -1.007555 -2.426737 0.393390 20 6 0 -1.342226 1.348001 0.237174 21 6 0 -0.920074 0.769131 1.412743 22 6 0 -0.871832 -0.618436 1.491788 23 6 0 -1.221126 -1.362298 0.389414 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2390243 0.8762621 0.6617641 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 822.1338922700 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 3.04D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999722 0.016881 0.003192 -0.016166 Ang= 2.70 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.607139298 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001320492 0.001843424 -0.008646216 2 6 0.007951545 0.002665592 0.004281661 3 6 -0.003113456 0.001998895 0.002999917 4 6 0.000350868 -0.000058897 -0.002643168 5 8 0.000663201 -0.001057389 0.005002226 6 1 0.000945760 0.000691747 -0.001360957 7 1 -0.000934155 -0.005995796 -0.003259967 8 8 -0.000410733 -0.000373276 0.003845600 9 8 -0.000635606 -0.001067071 0.001479784 10 6 -0.001377772 0.003308140 0.000395014 11 6 -0.001343498 -0.001222966 -0.000777364 12 1 0.000837108 0.001877647 0.007248297 13 1 0.001483041 0.000018309 0.000219121 14 1 0.001845199 0.000183873 -0.000096892 15 1 -0.000237421 0.000291747 -0.000054296 16 1 -0.000092881 -0.000371547 0.000105934 17 1 0.000129846 -0.000257806 0.000019902 18 1 0.000994535 0.000346426 0.000132393 19 1 0.007522334 0.002791786 0.001633173 20 6 -0.003889236 -0.000902664 -0.002172493 21 6 -0.000222206 -0.001139434 -0.001096484 22 6 -0.000789566 0.000553282 0.001968919 23 6 -0.008356414 -0.004124023 -0.009224106 ------------------------------------------------------------------- Cartesian Forces: Max 0.009224106 RMS 0.003051040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008917477 RMS 0.002109327 Search for a local minimum. Step number 22 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 20 21 22 DE= -2.29D-03 DEPred=-2.90D-03 R= 7.88D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 5.0454D+00 9.5369D-01 Trust test= 7.88D-01 RLast= 3.18D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 0 0 0 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00618 0.01003 0.01106 0.01275 0.01409 Eigenvalues --- 0.01569 0.01788 0.01999 0.02165 0.02219 Eigenvalues --- 0.02578 0.02802 0.02986 0.03731 0.04118 Eigenvalues --- 0.04462 0.04877 0.05662 0.07018 0.09262 Eigenvalues --- 0.09592 0.09737 0.10710 0.11664 0.13595 Eigenvalues --- 0.14530 0.14738 0.15516 0.15674 0.18350 Eigenvalues --- 0.18837 0.21269 0.23306 0.24933 0.25013 Eigenvalues --- 0.25137 0.27580 0.28541 0.30423 0.31230 Eigenvalues --- 0.32956 0.33294 0.33823 0.34078 0.34956 Eigenvalues --- 0.35008 0.35077 0.35606 0.36097 0.38621 Eigenvalues --- 0.40653 0.43019 0.43937 0.45417 0.48575 Eigenvalues --- 0.52430 0.57594 0.69931 1.04298 1.06817 Eigenvalues --- 2.561121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.09914444D-03 EMin= 6.17544332D-03 Quartic linear search produced a step of -0.11890. Iteration 1 RMS(Cart)= 0.04026993 RMS(Int)= 0.00175963 Iteration 2 RMS(Cart)= 0.00209995 RMS(Int)= 0.00069496 Iteration 3 RMS(Cart)= 0.00000615 RMS(Int)= 0.00069494 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069494 Iteration 1 RMS(Cart)= 0.00002422 RMS(Int)= 0.00000474 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000506 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80429 -0.00081 -0.00006 0.00024 0.00030 2.80460 R2 2.63376 0.00073 0.00033 0.00137 0.00167 2.63543 R3 2.25211 -0.00087 -0.00044 0.00205 0.00161 2.25372 R4 2.59010 0.00599 0.00074 -0.00407 -0.00324 2.58686 R5 2.01155 0.00134 0.00065 -0.00430 -0.00365 2.00790 R6 4.15740 -0.00437 0.00000 0.00000 0.00000 4.15740 R7 2.78894 0.00070 -0.00014 0.00612 0.00594 2.79488 R8 2.01528 -0.00066 0.00116 0.00383 0.00511 2.02038 R9 4.71935 0.00101 -0.00241 0.08797 0.08492 4.80427 R10 4.15740 -0.00359 0.00000 0.00000 0.00000 4.15740 R11 2.63692 0.00070 -0.00013 0.00006 -0.00026 2.63666 R12 2.25097 0.00085 0.00061 -0.00194 -0.00133 2.24964 R13 3.70143 0.00447 -0.00995 0.14234 0.13316 3.83458 R14 2.94662 -0.00132 0.00169 -0.00777 -0.00613 2.94049 R15 2.05281 -0.00262 -0.00446 0.02554 0.02116 2.07396 R16 2.05116 -0.00051 0.00000 -0.00076 -0.00076 2.05041 R17 2.86455 0.00179 -0.00166 0.00421 0.00248 2.86703 R18 2.04910 0.00031 0.00032 -0.00200 -0.00168 2.04742 R19 2.04372 0.00018 0.00020 -0.00088 -0.00067 2.04304 R20 2.87615 0.00056 0.00024 -0.00549 -0.00527 2.87088 R21 2.02942 -0.00015 0.00025 -0.00133 -0.00108 2.02834 R22 2.02590 0.00028 0.00014 0.00018 0.00032 2.02622 R23 2.02775 -0.00064 0.00058 -0.00353 -0.00295 2.02480 R24 2.05160 -0.00812 0.00231 0.00721 0.00953 2.06113 R25 2.60156 -0.00037 0.00162 -0.01562 -0.01398 2.58758 R26 2.62795 -0.00161 0.00010 0.00662 0.00684 2.63479 R27 2.59833 -0.00007 0.00298 -0.00828 -0.00522 2.59311 A1 1.85150 0.00117 0.00083 -0.00302 -0.00522 1.84628 A2 2.29194 -0.00048 -0.00094 0.00715 0.00212 2.29405 A3 2.13862 -0.00052 0.00021 0.00268 -0.00114 2.13747 A4 1.88606 -0.00197 -0.00100 -0.00003 -0.00009 1.88597 A5 2.09701 0.00031 0.00159 -0.00919 -0.00804 2.08897 A6 2.20207 0.00158 -0.00029 0.01615 0.01539 2.21746 A7 1.89189 0.00070 0.00032 0.00093 0.00034 1.89224 A8 2.17752 0.00252 -0.00080 0.02907 0.02801 2.20553 A9 1.74352 0.00060 -0.00053 -0.00723 -0.00895 1.73458 A10 2.12655 -0.00325 0.00116 -0.01195 -0.01054 2.11601 A11 2.53161 -0.00141 0.00194 -0.03075 -0.02961 2.50200 A12 1.85305 -0.00110 0.00020 -0.00561 -0.00665 1.84640 A13 2.29270 0.00100 -0.00012 0.00181 -0.00027 2.29243 A14 2.13735 0.00013 -0.00016 0.00500 0.00291 2.14027 A15 1.93504 0.00093 -0.00089 -0.00111 -0.00148 1.93356 A16 1.93858 0.00347 0.00752 -0.01970 -0.01198 1.92660 A17 1.90844 -0.00013 -0.00398 0.01699 0.01303 1.92147 A18 1.95216 0.00062 0.00101 -0.00195 -0.00146 1.95070 A19 1.86869 0.00013 -0.00201 0.00614 0.00397 1.87266 A20 1.90821 -0.00411 -0.00564 0.00252 -0.00300 1.90521 A21 1.88511 -0.00008 0.00294 -0.00315 -0.00005 1.88506 A22 1.88757 0.00180 0.00046 0.00494 0.00544 1.89301 A23 1.93772 0.00031 0.00041 -0.00532 -0.00476 1.93296 A24 1.96216 -0.00199 -0.00030 0.00197 0.00130 1.96346 A25 1.87424 -0.00061 -0.00027 -0.00098 -0.00128 1.87296 A26 1.86588 -0.00037 -0.00025 0.00279 0.00262 1.86850 A27 1.93210 0.00093 -0.00007 -0.00297 -0.00293 1.92917 A28 1.51371 -0.00173 0.00178 -0.01975 -0.01772 1.49599 A29 1.90416 -0.00342 0.00144 -0.02597 -0.02429 1.87986 A30 2.03853 -0.00096 0.00056 -0.00868 -0.00801 2.03052 A31 2.07117 0.00235 -0.00003 0.01108 0.01088 2.08205 A32 2.08518 -0.00118 0.00076 -0.00592 -0.00505 2.08013 A33 2.09703 0.00057 0.00059 -0.00016 0.00048 2.09750 A34 2.09093 0.00016 -0.00024 0.00029 0.00009 2.09103 A35 2.06999 -0.00073 0.00059 -0.00425 -0.00374 2.06625 A36 2.09560 -0.00057 -0.00007 -0.00230 -0.00233 2.09327 A37 2.08486 0.00088 -0.00043 0.00597 0.00553 2.09039 A38 2.07763 -0.00037 0.00043 -0.00480 -0.00441 2.07323 A39 2.03259 -0.00081 0.00075 -0.00199 -0.00123 2.03136 A40 2.12557 0.00008 -0.00004 -0.00663 -0.00712 2.11845 A41 2.06862 0.00038 0.00028 -0.00296 -0.00274 2.06588 D1 -0.04685 -0.00110 -0.00300 -0.06123 -0.06420 -0.11105 D2 -2.75451 -0.00131 -0.00345 -0.08025 -0.08383 -2.83834 D3 3.04325 0.00275 0.00625 0.09310 0.09947 -3.14047 D4 0.33559 0.00254 0.00580 0.07407 0.07984 0.41543 D5 0.10320 0.00215 0.00414 0.08024 0.08450 0.18770 D6 -2.99253 -0.00128 -0.00412 -0.05741 -0.06100 -3.05352 D7 -0.02304 -0.00018 0.00079 0.02090 0.02179 -0.00125 D8 -2.73146 0.00082 -0.00115 -0.01696 -0.01904 -2.75050 D9 2.75570 -0.00082 0.00391 -0.04101 -0.03764 2.71806 D10 2.65140 -0.00045 0.00185 0.03296 0.03539 2.68678 D11 -0.05703 0.00055 -0.00008 -0.00489 -0.00544 -0.06247 D12 -0.85306 -0.00109 0.00498 -0.02895 -0.02404 -0.87710 D13 0.08457 0.00135 0.00171 0.02688 0.02847 0.11305 D14 -3.04366 -0.00107 -0.00494 -0.07788 -0.08250 -3.12617 D15 2.80817 0.00206 0.00302 0.07550 0.07810 2.88627 D16 -0.32006 -0.00035 -0.00362 -0.02927 -0.03288 -0.35294 D17 -2.40046 0.00101 -0.00248 0.11961 0.11624 -2.28422 D18 0.75449 -0.00141 -0.00913 0.01484 0.00526 0.75975 D19 -1.26997 -0.00892 -0.00004 0.01053 0.00980 -1.26017 D20 1.24310 -0.00850 0.00405 -0.07579 -0.07123 1.17187 D21 -0.11695 -0.00213 -0.00362 -0.06778 -0.07152 -0.18847 D22 3.01276 0.00003 0.00229 0.02539 0.02736 3.04011 D23 2.28052 0.00189 0.00746 -0.06255 -0.05507 2.22545 D24 0.22850 0.00137 0.00727 -0.06132 -0.05407 0.17442 D25 -1.94671 0.00141 0.00727 -0.05480 -0.04756 -1.99427 D26 0.22197 -0.00028 0.00805 -0.06882 -0.06075 0.16122 D27 -1.83005 -0.00080 0.00786 -0.06759 -0.05975 -1.88981 D28 2.27793 -0.00076 0.00786 -0.06107 -0.05324 2.22469 D29 -1.86530 -0.00048 0.00640 -0.07488 -0.06844 -1.93373 D30 2.36586 -0.00100 0.00621 -0.07365 -0.06744 2.29843 D31 0.19066 -0.00096 0.00621 -0.06713 -0.06093 0.12973 D32 1.47511 -0.00557 -0.00250 -0.00929 -0.01180 1.46332 D33 1.63026 -0.00125 -0.00189 -0.00281 -0.00461 1.62564 D34 -2.72557 -0.00368 -0.00438 0.00389 -0.00042 -2.72599 D35 -2.57042 0.00064 -0.00377 0.01038 0.00676 -2.56366 D36 -0.68751 -0.00584 -0.00479 0.00486 0.00013 -0.68738 D37 -0.53236 -0.00152 -0.00419 0.01134 0.00731 -0.52505 D38 -3.08898 -0.00037 -0.00370 0.03045 0.02670 -3.06228 D39 0.41259 0.00063 -0.00692 0.06656 0.05959 0.47217 D40 -0.93438 0.00155 0.00251 0.00575 0.00838 -0.92599 D41 2.56719 0.00256 -0.00071 0.04185 0.04127 2.60846 D42 1.09326 -0.00053 -0.00131 0.01266 0.01146 1.10473 D43 -1.68835 0.00048 -0.00453 0.04876 0.04435 -1.64401 D44 2.87537 -0.00010 -0.00450 0.04359 0.03914 2.91451 D45 -0.70705 0.00007 -0.00117 0.03372 0.03264 -0.67441 D46 -1.33906 0.00073 -0.00426 0.05252 0.04823 -1.29084 D47 1.36170 0.00090 -0.00093 0.04265 0.04173 1.40343 D48 0.69707 0.00027 -0.00477 0.05139 0.04665 0.74372 D49 -2.88535 0.00044 -0.00143 0.04151 0.04016 -2.84519 D50 -2.75660 0.00035 0.00023 -0.01087 -0.01067 -2.76727 D51 0.62484 0.00033 -0.00458 0.00833 0.00369 0.62853 D52 -0.06779 0.00062 0.00360 -0.02156 -0.01794 -0.08573 D53 -2.96953 0.00060 -0.00122 -0.00235 -0.00359 -2.97312 D54 0.02063 0.00048 -0.00083 0.00355 0.00276 0.02339 D55 -2.88092 0.00063 -0.00042 0.00804 0.00758 -2.87334 D56 2.92323 0.00056 0.00406 -0.01565 -0.01148 2.91174 D57 0.02168 0.00072 0.00448 -0.01115 -0.00666 0.01502 D58 2.81741 -0.00017 0.00190 -0.02050 -0.01849 2.79892 D59 0.04293 0.00110 -0.00147 0.01615 0.01474 0.05767 D60 -0.56273 -0.00052 0.00154 -0.02611 -0.02440 -0.58713 D61 2.94598 0.00074 -0.00183 0.01054 0.00883 2.95481 Item Value Threshold Converged? Maximum Force 0.009081 0.000450 NO RMS Force 0.002063 0.000300 NO Maximum Displacement 0.205947 0.001800 NO RMS Displacement 0.041062 0.001200 NO Predicted change in Energy=-1.855288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.229906 -0.354639 -0.224648 2 6 0 0.568857 0.952937 0.011789 3 6 0 -0.785162 0.751859 0.001729 4 6 0 -1.042513 -0.684037 -0.241925 5 8 0 0.207605 -1.303216 -0.218113 6 1 0 1.084199 1.852728 -0.220107 7 1 0 -1.534264 1.489927 -0.191054 8 8 0 2.381799 -0.655270 -0.296050 9 8 0 -2.059429 -1.294662 -0.342967 10 6 0 -1.088216 2.195828 2.254261 11 6 0 0.446045 2.437779 2.347851 12 1 0 -1.510652 2.745090 1.403171 13 1 0 -1.578669 2.562188 3.150099 14 1 0 0.680947 2.765742 3.353394 15 1 0 0.751506 3.225250 1.672997 16 1 0 2.302867 1.305645 1.926469 17 1 0 1.473142 -0.839031 2.721031 18 1 0 -0.955969 -1.237165 2.771819 19 1 0 -2.468779 0.472618 1.959376 20 6 0 1.250432 1.174706 2.091759 21 6 0 0.795035 -0.020333 2.581094 22 6 0 -0.580270 -0.248900 2.597902 23 6 0 -1.417519 0.722004 2.108678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484130 0.000000 3 C 2.309996 1.368905 0.000000 4 C 2.296234 2.310968 1.478985 0.000000 5 O 1.394611 2.296429 2.292870 1.395258 0.000000 6 H 2.212175 1.062533 2.180741 3.310371 3.275424 7 H 3.323279 2.180051 1.069142 2.229468 3.291883 8 O 1.192617 2.442919 3.478265 3.424860 2.270027 9 O 3.423063 3.476412 2.435328 1.190457 2.270486 10 C 4.245416 3.052761 2.692728 3.811385 4.476058 11 C 3.876827 2.770744 3.140458 4.320704 4.542694 12 H 4.446208 3.077680 2.542311 3.832024 4.687190 13 H 5.271137 4.129231 3.717415 4.725597 5.429271 14 H 4.779175 3.803308 4.175986 5.272344 5.434716 15 H 4.079893 2.820706 3.357402 4.708287 4.937523 16 H 2.921488 2.607143 3.680656 4.455597 3.974357 17 H 2.995134 3.371776 3.876271 3.889943 3.233516 18 H 3.812574 3.839194 3.414497 3.065305 3.209044 19 H 4.374310 3.640198 2.597099 2.866673 3.880474 20 C 2.775799 2.200000 2.947993 3.762792 3.544446 21 C 2.858856 2.756762 3.121926 3.433151 3.134713 22 C 3.354803 3.074554 2.789912 2.909919 3.108419 23 C 3.689503 2.897580 2.200000 2.764583 3.486618 6 7 8 9 10 6 H 0.000000 7 H 2.643637 0.000000 8 O 2.824816 4.466368 0.000000 9 O 4.450118 2.837748 4.487262 0.000000 10 C 3.310529 2.583955 5.164674 4.457843 0.000000 11 C 2.709969 3.356499 4.506030 5.239180 1.556039 12 H 3.188196 2.029174 5.440678 4.435059 1.097495 13 H 4.353445 3.509276 6.157377 5.225699 1.085029 14 H 3.710272 4.370124 5.283433 6.136744 2.159360 15 H 2.361852 3.422102 4.646874 5.691667 2.186814 16 H 2.528288 4.386507 2.964964 5.562514 3.521267 17 H 4.005888 4.790489 3.156296 4.698377 3.998600 18 H 4.760393 4.068178 4.570681 3.304969 3.474305 19 H 4.390729 2.555893 5.466917 2.931148 2.227636 20 C 2.414968 3.614572 3.214100 4.793834 2.557024 21 C 3.382114 3.923178 3.346479 4.280422 2.926572 22 C 3.889533 3.422265 4.161003 3.454017 2.520475 23 C 3.600052 2.427366 4.702597 3.238758 1.517166 11 12 13 14 15 11 C 0.000000 12 H 2.194430 0.000000 13 H 2.181409 1.757793 0.000000 14 H 1.083447 2.933753 2.277856 0.000000 15 H 1.081131 2.328244 2.837463 1.743519 0.000000 16 H 2.215193 4.109595 4.259401 2.607417 2.481099 17 H 3.454226 4.846205 4.589765 3.744575 4.258816 18 H 3.956084 4.247261 3.868583 4.363598 4.902655 19 H 3.536802 2.528142 2.564453 4.137932 4.246085 20 C 1.519202 3.250206 3.324004 2.108893 2.151515 21 C 2.493694 3.788305 3.553541 2.893385 3.370510 22 C 2.886883 3.355141 3.033799 3.354028 3.833901 23 C 2.544398 2.144596 2.120567 3.182726 3.340768 16 17 18 19 20 16 H 0.000000 17 H 2.432984 0.000000 18 H 4.219066 2.462047 0.000000 19 H 4.843927 4.223658 2.423224 0.000000 20 C 1.073353 2.121491 3.338834 3.787213 0.000000 21 C 2.111944 1.072231 2.140811 3.358872 1.369289 22 C 3.343638 2.140074 1.071478 2.120087 2.373669 23 C 3.770294 3.341815 2.119228 1.090702 2.706139 21 22 23 21 C 0.000000 22 C 1.394271 0.000000 23 C 2.381100 1.372217 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419093 1.176719 -0.264101 2 6 0 0.298717 0.654179 -1.085290 3 6 0 0.355160 -0.713310 -1.059036 4 6 0 1.508511 -1.117458 -0.226063 5 8 0 2.004066 0.060676 0.333556 6 1 0 -0.124517 1.262964 -1.846362 7 1 0 -0.068229 -1.379250 -1.780374 8 8 0 1.755526 2.291379 -0.005876 9 8 0 1.936677 -2.191795 0.056180 10 6 0 -2.282374 -0.883463 -0.544016 11 6 0 -2.415081 0.666808 -0.526571 12 1 0 -2.080782 -1.238472 -1.562752 13 1 0 -3.211803 -1.340786 -0.221053 14 1 0 -3.348268 0.925826 -0.040847 15 1 0 -2.456615 1.059047 -1.533183 16 1 0 -1.204010 2.398516 0.137940 17 1 0 -0.342166 1.341710 2.152833 18 1 0 -0.264356 -1.116095 2.274544 19 1 0 -0.967868 -2.434237 0.366773 20 6 0 -1.301914 1.336728 0.260855 21 6 0 -0.854651 0.754347 1.416598 22 6 0 -0.799839 -0.637428 1.479434 23 6 0 -1.177878 -1.364007 0.378458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2337036 0.9035215 0.6784370 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 826.2323665665 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.001811 -0.005687 -0.001181 Ang= -0.70 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.607485753 A.U. after 15 cycles NFock= 15 Conv=0.10D-07 -V/T= 2.0019 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 0.000716495 -0.002417504 0.014665979 2 6 0.010571325 0.000679709 -0.004011430 3 6 -0.007846649 0.001177117 0.001378668 4 6 0.001999656 -0.000246092 0.012686893 5 8 0.000493871 -0.000622866 -0.007896631 6 1 0.000107021 0.002784790 -0.001334514 7 1 0.002398645 -0.004939667 -0.002425622 8 8 -0.002089953 0.001293439 -0.005948917 9 8 -0.001600087 -0.001082385 -0.005235406 10 6 -0.004661489 0.004831479 -0.009331501 11 6 -0.001174711 0.000455277 0.000436745 12 1 0.002586951 -0.002213809 0.012523478 13 1 0.001786209 0.000117659 0.000026620 14 1 0.001712473 0.000388244 0.000622653 15 1 0.000359700 0.000640424 0.000328145 16 1 0.000360843 -0.000443565 -0.001211608 17 1 -0.000299133 -0.000000826 0.000320598 18 1 0.000381414 -0.000484544 0.000000919 19 1 0.011001783 0.003395619 0.001470958 20 6 0.000029927 0.005344760 -0.002709465 21 6 -0.004947625 -0.006178894 -0.000158918 22 6 0.003058709 -0.000101303 0.001621203 23 6 -0.014945374 -0.002377064 -0.005818847 ------------------------------------------------------------------- Cartesian Forces: Max 0.014945374 RMS 0.004786780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011745485 RMS 0.002562684 Search for a local minimum. Step number 23 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 21 22 23 DE= -3.46D-04 DEPred=-1.86D-03 R= 1.87D-01 Trust test= 1.87D-01 RLast= 4.05D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00493 0.01006 0.01119 0.01246 0.01416 Eigenvalues --- 0.01778 0.01938 0.02143 0.02217 0.02550 Eigenvalues --- 0.02582 0.03010 0.03672 0.03832 0.04099 Eigenvalues --- 0.04847 0.05426 0.05643 0.07030 0.09156 Eigenvalues --- 0.09513 0.09741 0.10769 0.11355 0.13974 Eigenvalues --- 0.14482 0.14538 0.15478 0.15645 0.18398 Eigenvalues --- 0.18816 0.21339 0.23854 0.24704 0.24857 Eigenvalues --- 0.25406 0.27511 0.28532 0.30490 0.31425 Eigenvalues --- 0.33003 0.33381 0.33840 0.34078 0.34954 Eigenvalues --- 0.35010 0.35074 0.35690 0.36137 0.36492 Eigenvalues --- 0.38758 0.41846 0.43294 0.45312 0.48115 Eigenvalues --- 0.52403 0.58703 0.77127 1.04591 1.06762 Eigenvalues --- 2.678401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.28124553D-03 EMin= 4.92903178D-03 Quartic linear search produced a step of -0.43711. Iteration 1 RMS(Cart)= 0.02962112 RMS(Int)= 0.00065527 Iteration 2 RMS(Cart)= 0.00064383 RMS(Int)= 0.00019181 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00019181 Iteration 1 RMS(Cart)= 0.00002941 RMS(Int)= 0.00000635 Iteration 2 RMS(Cart)= 0.00000581 RMS(Int)= 0.00000682 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000702 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80460 -0.00015 -0.00013 -0.00051 -0.00048 2.80412 R2 2.63543 0.00033 -0.00073 0.00112 0.00062 2.63605 R3 2.25372 -0.00199 -0.00070 0.00038 -0.00033 2.25339 R4 2.58686 0.00822 0.00142 0.00305 0.00436 2.59122 R5 2.00790 0.00270 0.00160 0.00178 0.00338 2.01127 R6 4.15740 -0.00335 0.00000 0.00000 0.00000 4.15740 R7 2.79488 0.00079 -0.00260 0.00725 0.00439 2.79927 R8 2.02038 -0.00280 -0.00223 -0.00426 -0.00647 2.01392 R9 4.80427 0.00365 -0.03712 0.12961 0.09272 4.89699 R10 4.15740 -0.00369 0.00000 0.00000 0.00000 4.15740 R11 2.63666 0.00068 0.00011 0.00008 0.00019 2.63685 R12 2.24964 0.00237 0.00058 -0.00012 0.00046 2.25010 R13 3.83458 0.00308 -0.05820 0.18841 0.12996 3.96454 R14 2.94049 0.00028 0.00268 -0.00295 -0.00030 2.94018 R15 2.07396 -0.01175 -0.00925 0.00867 -0.00058 2.07339 R16 2.05041 -0.00075 0.00033 -0.00200 -0.00167 2.04874 R17 2.86703 0.00053 -0.00108 0.00948 0.00838 2.87541 R18 2.04742 0.00107 0.00074 -0.00067 0.00007 2.04749 R19 2.04304 0.00036 0.00029 -0.00042 -0.00012 2.04292 R20 2.87088 0.00054 0.00231 -0.00442 -0.00209 2.86878 R21 2.02834 0.00049 0.00047 -0.00065 -0.00018 2.02816 R22 2.02622 -0.00015 -0.00014 -0.00010 -0.00024 2.02598 R23 2.02480 0.00031 0.00129 -0.00294 -0.00165 2.02315 R24 2.06113 -0.01158 -0.00416 -0.02009 -0.02426 2.03687 R25 2.58758 0.00610 0.00611 -0.00833 -0.00219 2.58539 R26 2.63479 -0.00304 -0.00299 -0.00172 -0.00472 2.63007 R27 2.59311 0.00128 0.00228 -0.00611 -0.00387 2.58925 A1 1.84628 0.00171 0.00228 0.00173 0.00365 1.84993 A2 2.29405 -0.00045 -0.00093 0.00375 0.00186 2.29591 A3 2.13747 -0.00057 0.00050 0.00019 -0.00027 2.13720 A4 1.88597 -0.00144 0.00004 0.00077 0.00081 1.88678 A5 2.08897 0.00199 0.00351 -0.00423 -0.00074 2.08823 A6 2.21746 -0.00084 -0.00673 0.00890 0.00219 2.21965 A7 1.89224 -0.00110 -0.00015 -0.00069 -0.00047 1.89177 A8 2.20553 0.00125 -0.01224 0.02617 0.01419 2.21971 A9 1.73458 0.00262 0.00391 -0.01872 -0.01429 1.72029 A10 2.11601 -0.00080 0.00461 -0.01757 -0.01317 2.10284 A11 2.50200 -0.00048 0.01294 -0.00760 0.00570 2.50770 A12 1.84640 0.00092 0.00291 -0.00034 0.00210 1.84850 A13 2.29243 0.00057 0.00012 0.00233 0.00240 2.29483 A14 2.14027 -0.00110 -0.00127 0.00080 -0.00053 2.13974 A15 1.93356 0.00056 0.00065 0.00292 0.00393 1.93750 A16 1.92660 0.00198 0.00524 -0.00869 -0.00360 1.92301 A17 1.92147 -0.00094 -0.00569 0.01020 0.00455 1.92602 A18 1.95070 0.00268 0.00064 -0.00474 -0.00402 1.94668 A19 1.87266 0.00093 -0.00174 0.00476 0.00306 1.87572 A20 1.90521 -0.00386 0.00131 0.00449 0.00591 1.91112 A21 1.88506 -0.00095 0.00002 -0.00556 -0.00562 1.87944 A22 1.89301 0.00169 -0.00238 0.01145 0.00910 1.90211 A23 1.93296 0.00115 0.00208 -0.00468 -0.00260 1.93036 A24 1.96346 -0.00299 -0.00057 0.00266 0.00208 1.96555 A25 1.87296 -0.00091 0.00056 -0.00383 -0.00328 1.86968 A26 1.86850 0.00067 -0.00114 -0.00590 -0.00704 1.86146 A27 1.92917 0.00049 0.00128 0.00023 0.00151 1.93068 A28 1.49599 -0.00038 0.00775 -0.03122 -0.02354 1.47245 A29 1.87986 -0.00268 0.01062 -0.04709 -0.03642 1.84345 A30 2.03052 -0.00013 0.00350 -0.00429 -0.00081 2.02971 A31 2.08205 0.00095 -0.00476 0.00905 0.00430 2.08635 A32 2.08013 -0.00040 0.00221 -0.00645 -0.00426 2.07587 A33 2.09750 0.00036 -0.00021 0.00171 0.00151 2.09901 A34 2.09103 -0.00058 -0.00004 -0.00060 -0.00064 2.09038 A35 2.06625 0.00031 0.00163 -0.00389 -0.00223 2.06402 A36 2.09327 -0.00012 0.00102 -0.00663 -0.00560 2.08767 A37 2.09039 0.00059 -0.00242 0.00408 0.00167 2.09206 A38 2.07323 -0.00055 0.00193 -0.00003 0.00183 2.07506 A39 2.03136 -0.00046 0.00054 -0.00534 -0.00476 2.02660 A40 2.11845 -0.00023 0.00311 -0.00954 -0.00635 2.11211 A41 2.06588 0.00064 0.00120 0.00659 0.00785 2.07373 D1 -0.11105 0.00285 0.02806 0.00999 0.03810 -0.07295 D2 -2.83834 0.00379 0.03664 -0.00414 0.03263 -2.80571 D3 -3.14047 -0.00431 -0.04348 -0.04892 -0.09256 3.05017 D4 0.41543 -0.00337 -0.03490 -0.06305 -0.09802 0.31741 D5 0.18770 -0.00327 -0.03694 -0.01921 -0.05624 0.13146 D6 -3.05352 0.00308 0.02666 0.03338 0.05978 -2.99375 D7 -0.00125 -0.00127 -0.00952 0.00261 -0.00698 -0.00823 D8 -2.75050 0.00076 0.00832 -0.01343 -0.00476 -2.75526 D9 2.71806 -0.00019 0.01645 -0.03211 -0.01523 2.70283 D10 2.68678 -0.00145 -0.01547 0.01382 -0.00193 2.68485 D11 -0.06247 0.00058 0.00238 -0.00222 0.00029 -0.06217 D12 -0.87710 -0.00037 0.01051 -0.02089 -0.01017 -0.88727 D13 0.11305 -0.00081 -0.01245 -0.01428 -0.02667 0.08638 D14 -3.12617 0.00387 0.03606 0.01904 0.05498 -3.07118 D15 2.88627 -0.00215 -0.03414 0.01224 -0.02164 2.86463 D16 -0.35294 0.00252 0.01437 0.04556 0.06001 -0.29293 D17 -2.28422 -0.00401 -0.05081 0.05033 -0.00008 -2.28429 D18 0.75975 0.00066 -0.00230 0.08364 0.08157 0.84133 D19 -1.26017 -0.00817 -0.00428 -0.00960 -0.01368 -1.27385 D20 1.17187 -0.00586 0.03114 -0.06738 -0.03654 1.13533 D21 -0.18847 0.00261 0.03126 0.02102 0.05226 -0.13621 D22 3.04011 -0.00166 -0.01196 -0.00878 -0.02053 3.01958 D23 2.22545 0.00187 0.02407 -0.05994 -0.03586 2.18958 D24 0.17442 0.00130 0.02364 -0.05949 -0.03585 0.13857 D25 -1.99427 0.00200 0.02079 -0.05821 -0.03740 -2.03167 D26 0.16122 0.00010 0.02656 -0.06676 -0.04023 0.12099 D27 -1.88981 -0.00048 0.02612 -0.06631 -0.04022 -1.93003 D28 2.22469 0.00022 0.02327 -0.06503 -0.04176 2.18292 D29 -1.93373 0.00017 0.02992 -0.06352 -0.03358 -1.96732 D30 2.29843 -0.00041 0.02948 -0.06307 -0.03357 2.26486 D31 0.12973 0.00029 0.02663 -0.06179 -0.03511 0.09462 D32 1.46332 -0.00320 0.00516 -0.01419 -0.00895 1.45436 D33 1.62564 -0.00072 0.00202 -0.00168 0.00003 1.62567 D34 -2.72599 -0.00264 0.00018 -0.00393 -0.00365 -2.72964 D35 -2.56366 -0.00016 -0.00296 0.00858 0.00533 -2.55833 D36 -0.68738 -0.00528 -0.00006 -0.00555 -0.00550 -0.69288 D37 -0.52505 -0.00280 -0.00320 0.00697 0.00348 -0.52157 D38 -3.06228 -0.00018 -0.01167 0.03856 0.02694 -3.03534 D39 0.47217 -0.00018 -0.02605 0.06007 0.03401 0.50618 D40 -0.92599 0.00143 -0.00366 0.02753 0.02380 -0.90220 D41 2.60846 0.00143 -0.01804 0.04903 0.03087 2.63933 D42 1.10473 -0.00006 -0.00501 0.03253 0.02748 1.13221 D43 -1.64401 -0.00006 -0.01938 0.05403 0.03456 -1.60945 D44 2.91451 -0.00044 -0.01711 0.03995 0.02284 2.93734 D45 -0.67441 0.00041 -0.01427 0.03422 0.01992 -0.65449 D46 -1.29084 0.00032 -0.02108 0.05176 0.03068 -1.26016 D47 1.40343 0.00118 -0.01824 0.04603 0.02776 1.43120 D48 0.74372 -0.00012 -0.02039 0.04394 0.02356 0.76729 D49 -2.84519 0.00074 -0.01755 0.03821 0.02065 -2.82455 D50 -2.76727 0.00020 0.00466 -0.00953 -0.00484 -2.77211 D51 0.62853 -0.00008 -0.00161 0.00276 0.00120 0.62973 D52 -0.08573 0.00116 0.00784 -0.01472 -0.00688 -0.09261 D53 -2.97312 0.00089 0.00157 -0.00242 -0.00083 -2.97396 D54 0.02339 0.00029 -0.00121 -0.00472 -0.00593 0.01746 D55 -2.87334 0.00055 -0.00331 0.00647 0.00318 -2.87015 D56 2.91174 0.00070 0.00502 -0.01662 -0.01161 2.90013 D57 0.01502 0.00097 0.00291 -0.00543 -0.00250 0.01252 D58 2.79892 0.00053 0.00808 -0.01307 -0.00501 2.79391 D59 0.05767 0.00078 -0.00644 0.01152 0.00509 0.06276 D60 -0.58713 0.00017 0.01067 -0.02577 -0.01518 -0.60231 D61 2.95481 0.00042 -0.00386 -0.00118 -0.00509 2.94972 Item Value Threshold Converged? Maximum Force 0.011582 0.000450 NO RMS Force 0.002542 0.000300 NO Maximum Displacement 0.113514 0.001800 NO RMS Displacement 0.029636 0.001200 NO Predicted change in Energy=-1.860764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250783 -0.334416 -0.204969 2 6 0 0.567554 0.965349 0.008807 3 6 0 -0.785194 0.741085 0.006667 4 6 0 -1.018963 -0.704108 -0.219260 5 8 0 0.243257 -1.298869 -0.228927 6 1 0 1.069740 1.870864 -0.237423 7 1 0 -1.555356 1.450703 -0.190939 8 8 0 2.401662 -0.607467 -0.356120 9 8 0 -2.023350 -1.328423 -0.357843 10 6 0 -1.086618 2.207671 2.269181 11 6 0 0.451661 2.431353 2.335674 12 1 0 -1.516048 2.776172 1.434781 13 1 0 -1.558500 2.559397 3.179671 14 1 0 0.715069 2.776235 3.328452 15 1 0 0.754436 3.201737 1.640306 16 1 0 2.292995 1.270081 1.934550 17 1 0 1.436574 -0.856475 2.738324 18 1 0 -0.988269 -1.226337 2.777845 19 1 0 -2.471793 0.503932 1.953714 20 6 0 1.238108 1.155254 2.095501 21 6 0 0.769569 -0.029686 2.593664 22 6 0 -0.606005 -0.241004 2.606988 23 6 0 -1.430415 0.734000 2.109912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483878 0.000000 3 C 2.312293 1.371213 0.000000 4 C 2.299701 2.314333 1.481309 0.000000 5 O 1.394938 2.299646 2.296657 1.395361 0.000000 6 H 2.212937 1.064320 2.185580 3.315643 3.275722 7 H 3.325849 2.186827 1.065718 2.220750 3.285818 8 O 1.192444 2.443538 3.479405 3.424725 2.270005 9 O 3.425108 3.479742 2.439009 1.190701 2.270463 10 C 4.248184 3.064137 2.713060 3.830845 4.506099 11 C 3.839654 2.752619 3.132265 4.303665 4.531574 12 H 4.474359 3.107068 2.591376 3.885266 4.740151 13 H 5.265170 4.137085 3.737942 4.742816 5.454455 14 H 4.737954 3.784325 4.174551 5.263641 5.429919 15 H 4.019426 2.774553 3.330772 4.675313 4.900081 16 H 2.870219 2.603554 3.670397 4.416490 3.934661 17 H 2.995002 3.394776 3.866575 3.847100 3.228668 18 H 3.834848 3.858970 3.404617 3.042418 3.250015 19 H 4.384098 3.637746 2.586861 2.879565 3.922437 20 C 2.740701 2.200000 2.937433 3.729573 3.523551 21 C 2.856007 2.777120 3.115113 3.400916 3.139243 22 C 3.370978 3.095654 2.785368 2.893558 3.143682 23 C 3.699867 2.908616 2.200000 2.768121 3.521918 6 7 8 9 10 6 H 0.000000 7 H 2.658914 0.000000 8 O 2.816067 4.463333 0.000000 9 O 4.451645 2.823193 4.483359 0.000000 10 C 3.323609 2.616277 5.194737 4.503629 0.000000 11 C 2.704995 3.372472 4.503630 5.245629 1.555878 12 H 3.209695 2.097946 5.477662 4.507610 1.097190 13 H 4.365576 3.548271 6.181725 5.276858 1.084148 14 H 3.696073 4.392947 5.279214 6.159215 2.165963 15 H 2.323038 3.428516 4.605335 5.677239 2.184750 16 H 2.564129 4.400015 2.963809 5.535171 3.523185 17 H 4.053149 4.780722 3.250997 4.666911 3.996947 18 H 4.787473 4.037551 4.657936 3.303688 3.472869 19 H 4.383154 2.517096 5.506459 2.983609 2.218322 20 C 2.446013 3.621953 3.235968 4.777515 2.557752 21 C 3.423047 3.918015 3.420348 4.265970 2.925147 22 C 3.919028 3.404635 4.237966 3.461440 2.518156 23 C 3.612924 2.413129 4.750332 3.270317 1.521601 11 12 13 14 15 11 C 0.000000 12 H 2.191434 0.000000 13 H 2.183912 1.758817 0.000000 14 H 1.083484 2.926410 2.288727 0.000000 15 H 1.081065 2.319147 2.851652 1.741391 0.000000 16 H 2.213586 4.126364 4.248138 2.588689 2.486974 17 H 3.455719 4.859354 4.564366 3.750387 4.259113 18 H 3.955706 4.254697 3.849468 4.384645 4.892735 19 H 3.522417 2.519090 2.561642 4.148416 4.217218 20 C 1.518094 3.263326 3.311806 2.102693 2.151566 21 C 2.494862 3.799986 3.530815 2.901047 3.369157 22 C 2.886825 3.362380 3.012882 3.371866 3.825930 23 C 2.544442 2.152581 2.119638 3.202915 3.329239 16 17 18 19 20 16 H 0.000000 17 H 2.429352 0.000000 18 H 4.208318 2.453207 0.000000 19 H 4.826028 4.212084 2.423606 0.000000 20 C 1.073255 2.121241 3.330814 3.769308 0.000000 21 C 2.108235 1.072102 2.134453 3.346746 1.368129 22 C 3.337627 2.137331 1.070607 2.112548 2.368947 23 C 3.765888 3.338283 2.117675 1.077867 2.701606 21 22 23 21 C 0.000000 22 C 1.391774 0.000000 23 C 2.378478 1.370171 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.419951 1.166699 -0.226059 2 6 0 0.311529 0.667494 -1.076992 3 6 0 0.346160 -0.703189 -1.061038 4 6 0 1.481242 -1.132138 -0.211410 5 8 0 2.009842 0.036003 0.339101 6 1 0 -0.088277 1.291891 -1.840576 7 1 0 -0.067911 -1.366370 -1.785256 8 8 0 1.819520 2.270162 -0.014781 9 8 0 1.920316 -2.211819 0.032045 10 6 0 -2.319789 -0.818838 -0.571105 11 6 0 -2.383819 0.734962 -0.522504 12 1 0 -2.147305 -1.158554 -1.600021 13 1 0 -3.260128 -1.245491 -0.240792 14 1 0 -3.313000 1.034891 -0.052820 15 1 0 -2.384797 1.147079 -1.521934 16 1 0 -1.131890 2.401870 0.221844 17 1 0 -0.326662 1.253406 2.205374 18 1 0 -0.317926 -1.199525 2.241091 19 1 0 -1.045494 -2.423039 0.279581 20 6 0 -1.263395 1.339885 0.304133 21 6 0 -0.850196 0.708101 1.445138 22 6 0 -0.837650 -0.683536 1.460168 23 6 0 -1.223040 -1.361261 0.333433 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2340088 0.8981289 0.6758960 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.5601577161 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.85D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.009476 0.001451 0.009079 Ang= -1.51 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609136730 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0019 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 -0.002152338 -0.000196317 -0.006574725 2 6 0.007643631 -0.002411961 0.002183870 3 6 -0.005204291 -0.002204247 0.005069594 4 6 0.004013194 0.001414912 0.000833516 5 8 0.000111338 -0.000992556 0.001784819 6 1 -0.000388125 0.001427892 0.000147905 7 1 0.001563322 -0.001468987 -0.003277896 8 8 -0.001457620 0.000683755 0.002230124 9 8 -0.001166803 -0.000675101 -0.000307411 10 6 -0.003583823 0.001827690 -0.010174467 11 6 -0.000220922 0.001783889 0.001836898 12 1 0.002191422 -0.003287518 0.011369731 13 1 0.001680922 0.000636287 0.000331060 14 1 0.000301809 0.000806682 0.001025765 15 1 0.000738998 0.000407630 0.000475862 16 1 0.000531085 0.000132859 -0.001360426 17 1 -0.000026253 0.000066409 0.000812200 18 1 -0.000553369 -0.001120458 0.000431400 19 1 0.002387014 0.000564533 0.000714599 20 6 0.002276882 0.007064640 -0.003244149 21 6 -0.003544845 -0.005698427 -0.000659360 22 6 0.002644090 -0.002789874 0.001033594 23 6 -0.007785319 0.004028267 -0.004682501 ------------------------------------------------------------------- Cartesian Forces: Max 0.011369731 RMS 0.003271806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011575402 RMS 0.001852353 Search for a local minimum. Step number 24 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 22 23 24 DE= -1.65D-03 DEPred=-1.86D-03 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D+00 9.4117D-01 Trust test= 8.87D-01 RLast= 3.14D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00555 0.01010 0.01079 0.01192 0.01367 Eigenvalues --- 0.01771 0.01882 0.02184 0.02247 0.02526 Eigenvalues --- 0.02693 0.03053 0.03640 0.03768 0.04301 Eigenvalues --- 0.04868 0.05601 0.06439 0.06982 0.09145 Eigenvalues --- 0.09390 0.09683 0.10668 0.11342 0.14008 Eigenvalues --- 0.14402 0.14507 0.15446 0.15606 0.18533 Eigenvalues --- 0.19018 0.21363 0.24443 0.24954 0.25056 Eigenvalues --- 0.25997 0.27499 0.28525 0.30433 0.30649 Eigenvalues --- 0.33000 0.33263 0.33827 0.34078 0.34952 Eigenvalues --- 0.35012 0.35077 0.35581 0.36081 0.38416 Eigenvalues --- 0.39649 0.41530 0.44276 0.45308 0.47866 Eigenvalues --- 0.52082 0.60863 0.62341 1.04300 1.06787 Eigenvalues --- 2.857041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.56593734D-03 EMin= 5.55456572D-03 Quartic linear search produced a step of -0.04470. Iteration 1 RMS(Cart)= 0.02021016 RMS(Int)= 0.00027689 Iteration 2 RMS(Cart)= 0.00034988 RMS(Int)= 0.00008719 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00008719 Iteration 1 RMS(Cart)= 0.00002842 RMS(Int)= 0.00000619 Iteration 2 RMS(Cart)= 0.00000560 RMS(Int)= 0.00000664 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000683 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80412 -0.00087 0.00002 -0.00258 -0.00256 2.80156 R2 2.63605 -0.00095 -0.00003 0.00149 0.00147 2.63752 R3 2.25339 -0.00185 0.00001 -0.00269 -0.00268 2.25072 R4 2.59122 0.00419 -0.00019 0.00635 0.00620 2.59742 R5 2.01127 0.00100 -0.00015 0.00374 0.00359 2.01487 R6 4.15740 -0.00240 0.00000 0.00000 0.00000 4.15740 R7 2.79927 -0.00025 -0.00020 0.00058 0.00039 2.79965 R8 2.01392 -0.00058 0.00029 0.00280 0.00319 2.01710 R9 4.89699 0.00503 -0.00414 0.10873 0.10437 5.00136 R10 4.15740 -0.00450 0.00000 0.00000 0.00000 4.15740 R11 2.63685 -0.00093 -0.00001 -0.00179 -0.00180 2.63505 R12 2.25010 0.00137 -0.00002 0.00259 0.00257 2.25267 R13 3.96454 0.00210 -0.00581 0.13702 0.13146 4.09600 R14 2.94018 0.00088 0.00001 0.00564 0.00561 2.94580 R15 2.07339 -0.01158 0.00003 -0.02092 -0.02091 2.05248 R16 2.04874 -0.00025 0.00007 -0.00095 -0.00087 2.04787 R17 2.87541 -0.00127 -0.00037 -0.00583 -0.00624 2.86916 R18 2.04749 0.00127 0.00000 0.00257 0.00257 2.05006 R19 2.04292 0.00019 0.00001 0.00045 0.00045 2.04337 R20 2.86878 -0.00022 0.00009 0.00113 0.00127 2.87005 R21 2.02816 0.00074 0.00001 0.00135 0.00136 2.02952 R22 2.02598 0.00004 0.00001 0.00045 0.00046 2.02644 R23 2.02315 0.00130 0.00007 0.00213 0.00221 2.02536 R24 2.03687 -0.00253 0.00108 -0.02483 -0.02375 2.01312 R25 2.58539 0.00773 0.00010 0.00930 0.00944 2.59483 R26 2.63007 0.00067 0.00021 -0.00248 -0.00228 2.62779 R27 2.58925 0.00364 0.00017 0.00729 0.00742 2.59666 A1 1.84993 0.00154 -0.00016 0.00413 0.00371 1.85364 A2 2.29591 -0.00131 -0.00008 -0.00389 -0.00428 2.29163 A3 2.13720 -0.00019 0.00001 0.00050 0.00020 2.13740 A4 1.88678 -0.00083 -0.00004 -0.00454 -0.00455 1.88223 A5 2.08823 0.00107 0.00003 0.00427 0.00430 2.09253 A6 2.21965 -0.00044 -0.00010 -0.00197 -0.00211 2.21754 A7 1.89177 -0.00174 0.00002 0.00057 0.00036 1.89212 A8 2.21971 0.00022 -0.00063 0.00653 0.00594 2.22566 A9 1.72029 0.00366 0.00064 -0.00852 -0.00822 1.71206 A10 2.10284 0.00124 0.00059 -0.00275 -0.00202 2.10083 A11 2.50770 -0.00197 -0.00025 -0.01156 -0.01186 2.49585 A12 1.84850 0.00183 -0.00009 0.00168 0.00160 1.85010 A13 2.29483 -0.00096 -0.00011 -0.00086 -0.00101 2.29382 A14 2.13974 -0.00087 0.00002 -0.00047 -0.00049 2.13925 A15 1.93750 -0.00098 -0.00018 -0.00333 -0.00345 1.93405 A16 1.92301 -0.00038 0.00016 -0.01357 -0.01364 1.90937 A17 1.92602 -0.00208 -0.00020 -0.01074 -0.01086 1.91516 A18 1.94668 0.00427 0.00018 0.00639 0.00661 1.95330 A19 1.87572 0.00176 -0.00014 0.00432 0.00409 1.87981 A20 1.91112 -0.00286 -0.00026 0.01472 0.01457 1.92568 A21 1.87944 -0.00082 0.00025 -0.00070 -0.00055 1.87890 A22 1.90211 0.00026 -0.00041 0.00940 0.00904 1.91115 A23 1.93036 0.00137 0.00012 0.00041 0.00051 1.93087 A24 1.96555 -0.00217 -0.00009 -0.00618 -0.00634 1.95920 A25 1.86968 -0.00068 0.00015 -0.00408 -0.00396 1.86573 A26 1.86146 0.00169 0.00031 0.00003 0.00040 1.86185 A27 1.93068 -0.00039 -0.00007 0.00069 0.00063 1.93131 A28 1.47245 0.00032 0.00105 -0.02046 -0.01955 1.45290 A29 1.84345 -0.00035 0.00163 -0.03155 -0.02994 1.81351 A30 2.02971 0.00012 0.00004 0.00048 0.00051 2.03022 A31 2.08635 -0.00047 -0.00019 -0.00035 -0.00054 2.08581 A32 2.07587 0.00067 0.00019 0.00099 0.00117 2.07704 A33 2.09901 -0.00020 -0.00007 0.00216 0.00202 2.10103 A34 2.09038 -0.00072 0.00003 -0.00318 -0.00324 2.08714 A35 2.06402 0.00118 0.00010 0.00579 0.00586 2.06988 A36 2.08767 0.00084 0.00025 -0.00187 -0.00163 2.08604 A37 2.09206 0.00040 -0.00007 0.00425 0.00414 2.09620 A38 2.07506 -0.00121 -0.00008 -0.00652 -0.00670 2.06836 A39 2.02660 0.00070 0.00021 0.00096 0.00119 2.02780 A40 2.11211 -0.00112 0.00028 -0.00417 -0.00391 2.10820 A41 2.07373 0.00052 -0.00035 0.00348 0.00314 2.07688 D1 -0.07295 -0.00133 -0.00170 -0.02776 -0.02950 -0.10245 D2 -2.80571 -0.00073 -0.00146 -0.02216 -0.02365 -2.82936 D3 3.05017 0.00108 0.00414 0.01996 0.02405 3.07422 D4 0.31741 0.00167 0.00438 0.02556 0.02990 0.34731 D5 0.13146 0.00145 0.00251 0.01885 0.02144 0.15290 D6 -2.99375 -0.00067 -0.00267 -0.02341 -0.02617 -3.01992 D7 -0.00823 0.00069 0.00031 0.02572 0.02603 0.01780 D8 -2.75526 0.00125 0.00021 0.01475 0.01481 -2.74044 D9 2.70283 -0.00005 0.00068 -0.00075 -0.00008 2.70275 D10 2.68485 0.00049 0.00009 0.02139 0.02151 2.70636 D11 -0.06217 0.00105 -0.00001 0.01043 0.01030 -0.05187 D12 -0.88727 -0.00026 0.00045 -0.00507 -0.00459 -0.89186 D13 0.08638 0.00021 0.00119 -0.01431 -0.01315 0.07322 D14 -3.07118 0.00046 -0.00246 0.01182 0.00936 -3.06182 D15 2.86463 -0.00052 0.00097 -0.00181 -0.00081 2.86382 D16 -0.29293 -0.00026 -0.00268 0.02433 0.02170 -0.27123 D17 -2.28429 -0.00134 0.00000 0.02763 0.02754 -2.25676 D18 0.84133 -0.00109 -0.00365 0.05376 0.05005 0.89138 D19 -1.27385 -0.00192 0.00061 -0.01966 -0.01907 -1.29292 D20 1.13533 -0.00151 0.00163 -0.05716 -0.05534 1.07999 D21 -0.13621 -0.00108 -0.00234 -0.00343 -0.00575 -0.14196 D22 3.01958 -0.00130 0.00092 -0.02667 -0.02578 2.99381 D23 2.18958 0.00099 0.00160 -0.01958 -0.01790 2.17168 D24 0.13857 0.00086 0.00160 -0.02051 -0.01886 0.11971 D25 -2.03167 0.00194 0.00167 -0.01716 -0.01540 -2.04706 D26 0.12099 0.00035 0.00180 -0.00981 -0.00806 0.11292 D27 -1.93003 0.00022 0.00180 -0.01075 -0.00902 -1.93905 D28 2.18292 0.00130 0.00187 -0.00740 -0.00556 2.17737 D29 -1.96732 -0.00001 0.00150 -0.00594 -0.00443 -1.97174 D30 2.26486 -0.00014 0.00150 -0.00688 -0.00538 2.25947 D31 0.09462 0.00094 0.00157 -0.00352 -0.00192 0.09270 D32 1.45436 0.00127 0.00040 0.01556 0.01580 1.47016 D33 1.62567 0.00073 0.00000 0.02118 0.02103 1.64669 D34 -2.72964 -0.00040 0.00016 -0.00268 -0.00265 -2.73228 D35 -2.55833 -0.00094 -0.00024 0.00293 0.00258 -2.55575 D36 -0.69288 -0.00192 0.00025 0.00669 0.00689 -0.68599 D37 -0.52157 -0.00246 -0.00016 0.01230 0.01212 -0.50945 D38 -3.03534 -0.00033 -0.00120 0.01436 0.01320 -3.02214 D39 0.50618 -0.00074 -0.00152 0.01277 0.01126 0.51745 D40 -0.90220 0.00006 -0.00106 0.01161 0.01051 -0.89169 D41 2.63933 -0.00035 -0.00138 0.01001 0.00857 2.64790 D42 1.13221 0.00017 -0.00123 0.02420 0.02296 1.15517 D43 -1.60945 -0.00024 -0.00154 0.02261 0.02102 -1.58843 D44 2.93734 -0.00040 -0.00102 0.00135 0.00029 2.93763 D45 -0.65449 0.00052 -0.00089 0.00422 0.00326 -0.65123 D46 -1.26016 -0.00024 -0.00137 0.00933 0.00796 -1.25219 D47 1.43120 0.00068 -0.00124 0.01221 0.01093 1.44213 D48 0.76729 -0.00029 -0.00105 0.00486 0.00382 0.77110 D49 -2.82455 0.00063 -0.00092 0.00773 0.00678 -2.81776 D50 -2.77211 0.00031 0.00022 0.01062 0.01089 -2.76121 D51 0.62973 -0.00069 -0.00005 -0.00935 -0.00942 0.62031 D52 -0.09261 0.00111 0.00031 0.01343 0.01376 -0.07885 D53 -2.97396 0.00010 0.00004 -0.00655 -0.00655 -2.98051 D54 0.01746 0.00007 0.00026 -0.01979 -0.01948 -0.00202 D55 -2.87015 -0.00016 -0.00014 -0.00228 -0.00241 -2.87256 D56 2.90013 0.00114 0.00052 0.00089 0.00146 2.90159 D57 0.01252 0.00092 0.00011 0.01840 0.01853 0.03105 D58 2.79391 0.00068 0.00022 -0.00072 -0.00044 2.79348 D59 0.06276 0.00023 -0.00023 -0.00173 -0.00193 0.06083 D60 -0.60231 0.00098 0.00068 -0.01918 -0.01848 -0.62079 D61 2.94972 0.00053 0.00023 -0.02019 -0.01998 2.92974 Item Value Threshold Converged? Maximum Force 0.011301 0.000450 NO RMS Force 0.001805 0.000300 NO Maximum Displacement 0.068158 0.001800 NO RMS Displacement 0.020247 0.001200 NO Predicted change in Energy=-8.275536D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.256155 -0.340649 -0.222106 2 6 0 0.575556 0.957776 -0.001316 3 6 0 -0.779597 0.728016 0.000608 4 6 0 -1.008471 -0.722812 -0.193288 5 8 0 0.254869 -1.312867 -0.206691 6 1 0 1.072631 1.867468 -0.250728 7 1 0 -1.558141 1.429153 -0.203422 8 8 0 2.408107 -0.611400 -0.357193 9 8 0 -2.012075 -1.352041 -0.326924 10 6 0 -1.090926 2.214112 2.281513 11 6 0 0.449734 2.441694 2.349190 12 1 0 -1.507571 2.804784 1.470848 13 1 0 -1.551094 2.549132 3.203675 14 1 0 0.723018 2.776273 3.344308 15 1 0 0.750342 3.220637 1.662091 16 1 0 2.287233 1.279224 1.926192 17 1 0 1.419914 -0.859191 2.710842 18 1 0 -1.000189 -1.226283 2.750586 19 1 0 -2.468114 0.526503 1.931042 20 6 0 1.231600 1.166059 2.088236 21 6 0 0.756139 -0.028979 2.569157 22 6 0 -0.618538 -0.237272 2.592781 23 6 0 -1.439684 0.747709 2.099154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482522 0.000000 3 C 2.309964 1.374494 0.000000 4 C 2.296825 2.317407 1.481514 0.000000 5 O 1.395714 2.302355 2.297454 1.394407 0.000000 6 H 2.215915 1.066221 2.189125 3.323226 3.284083 7 H 3.324576 2.194472 1.067404 2.221080 3.287200 8 O 1.191028 2.438689 3.476135 3.422321 2.269613 9 O 3.422752 3.483836 2.439861 1.192061 2.270468 10 C 4.278283 3.093033 2.740061 3.841480 4.521272 11 C 3.873411 2.782574 3.156546 4.313311 4.546122 12 H 4.516417 3.149305 2.646605 3.932224 4.782821 13 H 5.288427 4.162574 3.764481 4.747570 5.459591 14 H 4.766419 3.810758 4.199231 5.268419 5.435975 15 H 4.060641 2.813896 3.363688 4.699643 4.928539 16 H 2.881371 2.597778 3.662943 4.400228 3.924109 17 H 2.982933 3.371959 3.834377 3.788090 3.174138 18 H 3.835666 3.850461 3.380877 2.986628 3.213745 19 H 4.388415 3.630969 2.572601 2.864285 3.920181 20 C 2.758343 2.200000 2.931721 3.713638 3.516499 21 C 2.852771 2.759280 3.086903 3.350575 3.099189 22 C 3.383600 3.095697 2.770755 2.854817 3.123585 23 C 3.720258 2.918440 2.200000 2.757475 3.526245 6 7 8 9 10 6 H 0.000000 7 H 2.667455 0.000000 8 O 2.817733 4.463029 0.000000 9 O 4.459424 2.820701 4.481906 0.000000 10 C 3.348639 2.647519 5.214357 4.513303 0.000000 11 C 2.734466 3.401857 4.525607 5.254951 1.558848 12 H 3.240344 2.167510 5.508592 4.556940 1.086123 13 H 4.391070 3.586463 6.192255 5.281741 1.083686 14 H 3.724572 4.427731 5.293106 6.164548 2.176224 15 H 2.365125 3.466792 4.637910 5.700571 2.187931 16 H 2.561302 4.398254 2.966971 5.521245 3.523099 17 H 4.040566 4.753763 3.232765 4.609715 3.991720 18 H 4.782861 4.011087 4.653263 3.242035 3.473410 19 H 4.369804 2.489733 5.505305 2.972425 2.206241 20 C 2.447038 3.619885 3.244018 4.763954 2.555366 21 C 3.412979 3.894770 3.410534 4.219098 2.919905 22 C 3.921164 3.388005 4.242982 3.421890 2.515815 23 C 3.617669 2.404216 4.763015 3.259208 1.518296 11 12 13 14 15 11 C 0.000000 12 H 2.175859 0.000000 13 H 2.178302 1.752125 0.000000 14 H 1.084845 2.913107 2.289749 0.000000 15 H 1.081306 2.303840 2.850264 1.740132 0.000000 16 H 2.215099 4.115241 4.239974 2.588239 2.490154 17 H 3.459462 4.851027 4.548234 3.755468 4.265349 18 H 3.964524 4.259655 3.842206 4.398000 4.901457 19 H 3.515202 2.514952 2.559600 4.152362 4.205847 20 C 1.518767 3.251099 3.301587 2.104557 2.152788 21 C 2.499299 3.789575 3.517470 2.910566 3.373842 22 C 2.894374 3.362026 3.001150 3.383197 3.833686 23 C 2.549902 2.151960 2.116011 3.216016 3.332058 16 17 18 19 20 16 H 0.000000 17 H 2.437363 0.000000 18 H 4.214776 2.448108 0.000000 19 H 4.814555 4.200595 2.428727 0.000000 20 C 1.073977 2.127144 3.338097 3.757876 0.000000 21 C 2.114013 1.072345 2.133340 3.333401 1.373123 22 C 3.344788 2.134480 1.071775 2.107649 2.376324 23 C 3.768598 3.336703 2.124657 1.065299 2.703867 21 22 23 21 C 0.000000 22 C 1.390568 0.000000 23 C 2.376086 1.374095 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447902 1.156325 -0.235025 2 6 0 0.321303 0.684548 -1.075306 3 6 0 0.340062 -0.689814 -1.071920 4 6 0 1.459724 -1.140362 -0.212708 5 8 0 2.007453 0.015540 0.342498 6 1 0 -0.079557 1.319767 -1.832033 7 1 0 -0.079602 -1.347501 -1.800399 8 8 0 1.849993 2.253163 -0.003037 9 8 0 1.887962 -2.228530 0.018620 10 6 0 -2.349777 -0.786993 -0.558830 11 6 0 -2.397705 0.769601 -0.490090 12 1 0 -2.222628 -1.098744 -1.591452 13 1 0 -3.287489 -1.197936 -0.203585 14 1 0 -3.311994 1.082342 0.003019 15 1 0 -2.415616 1.194495 -1.484256 16 1 0 -1.102213 2.407177 0.249308 17 1 0 -0.270674 1.209552 2.202505 18 1 0 -0.293036 -1.238454 2.203520 19 1 0 -1.072098 -2.407208 0.222159 20 6 0 -1.247822 1.345334 0.317966 21 6 0 -0.812472 0.684771 1.440281 22 6 0 -0.826077 -0.705730 1.441435 23 6 0 -1.239863 -1.358491 0.305291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2388121 0.8973518 0.6741646 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 825.5865902464 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.90D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.005572 -0.002820 0.005625 Ang= -0.96 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.609835534 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0019 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 -0.001529629 -0.000596532 0.003103528 2 6 0.003600141 0.000151539 0.001450373 3 6 -0.006392903 -0.000287155 0.007323063 4 6 0.001741050 0.001573304 -0.004319573 5 8 0.000360441 0.000498093 0.000100136 6 1 -0.001017406 0.000030391 -0.000280846 7 1 0.002702940 -0.001634269 -0.003330029 8 8 0.000927661 -0.000182643 -0.001350745 9 8 0.000273770 0.000181229 0.001538433 10 6 0.002445589 0.001823292 -0.004445288 11 6 0.000322389 -0.000842884 0.000713891 12 1 -0.002182420 -0.001256763 0.004911763 13 1 0.000462874 0.000590873 0.000307743 14 1 -0.000732353 -0.000010512 0.000348269 15 1 0.000512855 0.000113688 -0.000048198 16 1 0.000059883 -0.000342569 -0.000878139 17 1 0.000248357 0.000461175 -0.000006454 18 1 -0.000662423 -0.000018302 0.000491264 19 1 -0.006892402 -0.001571042 -0.000068914 20 6 0.001510749 0.002334936 -0.003669477 21 6 -0.001648640 -0.002701486 0.002849637 22 6 0.002949068 -0.001089358 -0.001166536 23 6 0.002940411 0.002774995 -0.003573900 ------------------------------------------------------------------- Cartesian Forces: Max 0.007323063 RMS 0.002309080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006990960 RMS 0.001084757 Search for a local minimum. Step number 25 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 23 24 25 DE= -6.99D-04 DEPred=-8.28D-04 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 5.0454D+00 6.7942D-01 Trust test= 8.44D-01 RLast= 2.26D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00589 0.01009 0.01100 0.01202 0.01421 Eigenvalues --- 0.01784 0.01883 0.02200 0.02366 0.02497 Eigenvalues --- 0.02719 0.03043 0.03462 0.03800 0.04370 Eigenvalues --- 0.04921 0.05568 0.06209 0.06804 0.09105 Eigenvalues --- 0.09476 0.09746 0.10630 0.11280 0.13803 Eigenvalues --- 0.14505 0.14571 0.15430 0.15728 0.18517 Eigenvalues --- 0.19316 0.21198 0.24426 0.24959 0.25031 Eigenvalues --- 0.25920 0.28079 0.28884 0.30489 0.32407 Eigenvalues --- 0.33154 0.33812 0.33820 0.34093 0.35009 Eigenvalues --- 0.35077 0.35134 0.35464 0.36352 0.39301 Eigenvalues --- 0.40847 0.42868 0.44182 0.45358 0.47295 Eigenvalues --- 0.50305 0.53761 0.62755 1.04642 1.06819 Eigenvalues --- 2.966161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.03537029D-04 EMin= 5.89282470D-03 Quartic linear search produced a step of -0.10177. Iteration 1 RMS(Cart)= 0.03138269 RMS(Int)= 0.00037309 Iteration 2 RMS(Cart)= 0.00044919 RMS(Int)= 0.00008290 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00008290 Iteration 1 RMS(Cart)= 0.00002797 RMS(Int)= 0.00000563 Iteration 2 RMS(Cart)= 0.00000523 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000623 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80156 -0.00021 0.00026 -0.00286 -0.00258 2.79898 R2 2.63752 -0.00086 -0.00015 -0.00201 -0.00213 2.63538 R3 2.25072 0.00109 0.00027 0.00009 0.00037 2.25108 R4 2.59742 0.00150 -0.00063 0.01133 0.01066 2.60808 R5 2.01487 -0.00038 -0.00037 0.00069 0.00033 2.01519 R6 4.15740 -0.00291 0.00000 0.00000 0.00000 4.15740 R7 2.79965 -0.00150 -0.00004 -0.00041 -0.00048 2.79918 R8 2.01710 -0.00145 -0.00032 0.00022 -0.00007 2.01703 R9 5.00136 -0.00025 -0.01062 0.06965 0.05895 5.06031 R10 4.15740 -0.00315 0.00000 0.00000 0.00000 4.15740 R11 2.63505 0.00005 0.00018 -0.00129 -0.00109 2.63395 R12 2.25267 -0.00050 -0.00026 0.00141 0.00115 2.25382 R13 4.09600 0.00166 -0.01338 0.09768 0.08427 4.18027 R14 2.94580 0.00099 -0.00057 0.00321 0.00265 2.94845 R15 2.05248 -0.00297 0.00213 -0.01667 -0.01460 2.03788 R16 2.04787 0.00025 0.00009 -0.00059 -0.00050 2.04737 R17 2.86916 0.00045 0.00064 0.00382 0.00451 2.87367 R18 2.05006 0.00013 -0.00026 0.00154 0.00128 2.05134 R19 2.04337 0.00026 -0.00005 0.00007 0.00002 2.04339 R20 2.87005 0.00055 -0.00013 -0.00221 -0.00239 2.86767 R21 2.02952 0.00016 -0.00014 0.00049 0.00035 2.02988 R22 2.02644 -0.00020 -0.00005 -0.00123 -0.00128 2.02516 R23 2.02536 0.00033 -0.00022 0.00137 0.00114 2.02651 R24 2.01312 0.00699 0.00242 0.00215 0.00456 2.01769 R25 2.59483 0.00294 -0.00096 0.01026 0.00925 2.60407 R26 2.62779 0.00003 0.00023 -0.00271 -0.00248 2.62531 R27 2.59666 0.00247 -0.00075 0.00845 0.00776 2.60442 A1 1.85364 -0.00015 -0.00038 0.00144 0.00092 1.85456 A2 2.29163 0.00017 0.00044 -0.00127 -0.00115 2.29048 A3 2.13740 0.00002 -0.00002 0.00104 0.00070 2.13810 A4 1.88223 0.00009 0.00046 0.00053 0.00104 1.88327 A5 2.09253 0.00078 -0.00044 0.00659 0.00609 2.09861 A6 2.21754 -0.00089 0.00021 -0.00955 -0.00933 2.20821 A7 1.89212 -0.00061 -0.00004 -0.00583 -0.00585 1.88628 A8 2.22566 -0.00039 -0.00060 0.00490 0.00419 2.22985 A9 1.71206 -0.00047 0.00084 -0.01761 -0.01666 1.69541 A10 2.10083 0.00043 0.00021 -0.00589 -0.00580 2.09503 A11 2.49585 0.00124 0.00121 0.02779 0.02899 2.52483 A12 1.85010 0.00054 -0.00016 0.00349 0.00320 1.85330 A13 2.29382 -0.00041 0.00010 -0.00155 -0.00163 2.29219 A14 2.13925 -0.00013 0.00005 -0.00176 -0.00189 2.13736 A15 1.93405 0.00014 0.00035 -0.00092 -0.00044 1.93361 A16 1.90937 0.00170 0.00139 0.01310 0.01456 1.92393 A17 1.91516 -0.00068 0.00110 -0.01865 -0.01755 1.89762 A18 1.95330 0.00068 -0.00067 0.00808 0.00738 1.96068 A19 1.87981 -0.00033 -0.00042 -0.00104 -0.00139 1.87842 A20 1.92568 -0.00135 -0.00148 -0.00490 -0.00658 1.91911 A21 1.87890 -0.00009 0.00006 0.00262 0.00275 1.88164 A22 1.91115 -0.00076 -0.00092 -0.00315 -0.00408 1.90707 A23 1.93087 0.00016 -0.00005 0.00490 0.00487 1.93574 A24 1.95920 0.00070 0.00065 -0.00086 -0.00024 1.95897 A25 1.86573 0.00018 0.00040 -0.00261 -0.00221 1.86352 A26 1.86185 0.00016 -0.00004 0.00126 0.00124 1.86310 A27 1.93131 -0.00047 -0.00006 0.00014 0.00006 1.93136 A28 1.45290 -0.00058 0.00199 -0.01635 -0.01453 1.43837 A29 1.81351 -0.00066 0.00305 -0.02509 -0.02216 1.79135 A30 2.03022 0.00083 -0.00005 0.00516 0.00513 2.03535 A31 2.08581 -0.00110 0.00005 -0.00744 -0.00741 2.07840 A32 2.07704 0.00026 -0.00012 0.00267 0.00258 2.07962 A33 2.10103 -0.00042 -0.00021 -0.00213 -0.00233 2.09870 A34 2.08714 0.00045 0.00033 0.00061 0.00095 2.08810 A35 2.06988 -0.00004 -0.00060 -0.00017 -0.00081 2.06907 A36 2.08604 0.00014 0.00017 0.00357 0.00349 2.08953 A37 2.09620 -0.00100 -0.00042 -0.00258 -0.00326 2.09294 A38 2.06836 0.00110 0.00068 0.00773 0.00828 2.07664 A39 2.02780 0.00081 -0.00012 0.00146 0.00131 2.02911 A40 2.10820 -0.00130 0.00040 -0.01116 -0.01075 2.09744 A41 2.07688 0.00025 -0.00032 0.00558 0.00519 2.08207 D1 -0.10245 0.00074 0.00300 0.00315 0.00620 -0.09624 D2 -2.82936 0.00105 0.00241 0.01107 0.01354 -2.81581 D3 3.07422 -0.00071 -0.00245 -0.03714 -0.03957 3.03465 D4 0.34731 -0.00040 -0.00304 -0.02923 -0.03223 0.31508 D5 0.15290 -0.00020 -0.00218 0.00577 0.00355 0.15645 D6 -3.01992 0.00109 0.00266 0.04159 0.04432 -2.97560 D7 0.01780 -0.00098 -0.00265 -0.01030 -0.01295 0.00484 D8 -2.74044 0.00056 -0.00151 0.01084 0.00939 -2.73105 D9 2.70275 -0.00027 0.00001 0.00585 0.00590 2.70866 D10 2.70636 -0.00078 -0.00219 -0.01370 -0.01589 2.69047 D11 -0.05187 0.00075 -0.00105 0.00744 0.00645 -0.04542 D12 -0.89186 -0.00008 0.00047 0.00245 0.00297 -0.88890 D13 0.07322 0.00086 0.00134 0.01374 0.01508 0.08830 D14 -3.06182 -0.00024 -0.00095 -0.01887 -0.01986 -3.08169 D15 2.86382 -0.00074 0.00008 -0.00281 -0.00263 2.86119 D16 -0.27123 -0.00184 -0.00221 -0.03543 -0.03757 -0.30880 D17 -2.25676 0.00115 -0.00280 0.02059 0.01779 -2.23897 D18 0.89138 0.00005 -0.00509 -0.01202 -0.01715 0.87423 D19 -1.29292 0.00014 0.00194 -0.01472 -0.01278 -1.30570 D20 1.07999 -0.00026 0.00563 -0.02046 -0.01498 1.06501 D21 -0.14196 -0.00045 0.00059 -0.01199 -0.01145 -0.15341 D22 2.99381 0.00053 0.00262 0.01703 0.01964 3.01345 D23 2.17168 -0.00004 0.00182 -0.00896 -0.00717 2.16451 D24 0.11971 0.00011 0.00192 -0.00677 -0.00487 0.11484 D25 -2.04706 0.00010 0.00157 -0.00999 -0.00843 -2.05550 D26 0.11292 -0.00025 0.00082 -0.00448 -0.00362 0.10930 D27 -1.93905 -0.00009 0.00092 -0.00228 -0.00132 -1.94037 D28 2.17737 -0.00011 0.00057 -0.00550 -0.00489 2.17248 D29 -1.97174 -0.00011 0.00045 -0.00054 -0.00007 -1.97181 D30 2.25947 0.00005 0.00055 0.00166 0.00223 2.26170 D31 0.09270 0.00003 0.00020 -0.00156 -0.00133 0.09136 D32 1.47016 -0.00050 -0.00161 0.00062 -0.00078 1.46938 D33 1.64669 -0.00085 -0.00214 0.00820 0.00599 1.65268 D34 -2.73228 -0.00055 0.00027 -0.01500 -0.01451 -2.74680 D35 -2.55575 -0.00091 -0.00026 -0.00742 -0.00774 -2.56349 D36 -0.68599 -0.00160 -0.00070 -0.01515 -0.01562 -0.70161 D37 -0.50945 -0.00196 -0.00123 -0.00757 -0.00884 -0.51830 D38 -3.02214 -0.00101 -0.00134 -0.01327 -0.01457 -3.03671 D39 0.51745 -0.00046 -0.00115 -0.00357 -0.00466 0.51279 D40 -0.89169 0.00068 -0.00107 0.00560 0.00455 -0.88714 D41 2.64790 0.00123 -0.00087 0.01529 0.01447 2.66237 D42 1.15517 -0.00051 -0.00234 0.00318 0.00087 1.15605 D43 -1.58843 0.00004 -0.00214 0.01288 0.01079 -1.57764 D44 2.93763 -0.00001 -0.00003 -0.00876 -0.00878 2.92885 D45 -0.65123 0.00006 -0.00033 -0.00705 -0.00734 -0.65857 D46 -1.25219 -0.00043 -0.00081 -0.01231 -0.01312 -1.26532 D47 1.44213 -0.00036 -0.00111 -0.01060 -0.01168 1.43044 D48 0.77110 -0.00038 -0.00039 -0.01462 -0.01501 0.75609 D49 -2.81776 -0.00030 -0.00069 -0.01292 -0.01357 -2.83133 D50 -2.76121 0.00009 -0.00111 0.01297 0.01182 -2.74939 D51 0.62031 0.00011 0.00096 0.02080 0.02171 0.64202 D52 -0.07885 0.00030 -0.00140 0.01526 0.01386 -0.06499 D53 -2.98051 0.00032 0.00067 0.02309 0.02375 -2.95677 D54 -0.00202 0.00050 0.00198 0.02154 0.02357 0.02155 D55 -2.87256 -0.00032 0.00025 -0.01353 -0.01336 -2.88592 D56 2.90159 0.00036 -0.00015 0.01339 0.01329 2.91488 D57 0.03105 -0.00046 -0.00189 -0.02167 -0.02365 0.00740 D58 2.79348 -0.00035 0.00004 -0.02035 -0.02031 2.77316 D59 0.06083 0.00010 0.00020 -0.00933 -0.00909 0.05174 D60 -0.62079 0.00066 0.00188 0.01591 0.01778 -0.60301 D61 2.92974 0.00111 0.00203 0.02694 0.02900 2.95875 Item Value Threshold Converged? Maximum Force 0.006991 0.000450 NO RMS Force 0.001021 0.000300 NO Maximum Displacement 0.104392 0.001800 NO RMS Displacement 0.031413 0.001200 NO Predicted change in Energy=-4.768487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278903 -0.316120 -0.232330 2 6 0 0.573641 0.966871 -0.007911 3 6 0 -0.782065 0.708793 0.007258 4 6 0 -0.975501 -0.745061 -0.200169 5 8 0 0.299278 -1.308529 -0.214250 6 1 0 1.041181 1.889391 -0.267835 7 1 0 -1.579135 1.388438 -0.197761 8 8 0 2.431417 -0.557543 -0.412435 9 8 0 -1.966066 -1.399791 -0.312278 10 6 0 -1.083384 2.226316 2.282624 11 6 0 0.461636 2.433809 2.347820 12 1 0 -1.506134 2.819560 1.487461 13 1 0 -1.519707 2.567240 3.213856 14 1 0 0.737031 2.763359 3.344771 15 1 0 0.775861 3.210687 1.664467 16 1 0 2.281244 1.243468 1.912671 17 1 0 1.382540 -0.873778 2.732725 18 1 0 -1.045121 -1.209048 2.769733 19 1 0 -2.500206 0.562413 1.946084 20 6 0 1.225289 1.148967 2.085459 21 6 0 0.729576 -0.037811 2.580184 22 6 0 -0.646294 -0.229953 2.589982 23 6 0 -1.463088 0.765367 2.098432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481157 0.000000 3 C 2.314182 1.380135 0.000000 4 C 2.295074 2.316789 1.481261 0.000000 5 O 1.394586 2.301151 2.299555 1.393828 0.000000 6 H 2.218569 1.066395 2.189455 3.318421 3.283288 7 H 3.327927 2.201864 1.067366 2.217249 3.286691 8 O 1.191222 2.436968 3.479399 3.418671 2.269201 9 O 3.422070 3.484801 2.439280 1.192669 2.269299 10 C 4.285951 3.094912 2.751538 3.873626 4.543265 11 C 3.858395 2.777394 3.162389 4.320049 4.538244 12 H 4.532836 3.161337 2.677800 3.979471 4.816269 13 H 5.293597 4.162098 3.778916 4.787803 5.484723 14 H 4.751049 3.807170 4.203319 5.273365 5.425728 15 H 4.035995 2.805788 3.381264 4.710846 4.917318 16 H 2.835142 2.584773 3.646963 4.361735 3.868420 17 H 3.018819 3.399028 3.823378 3.765474 3.169720 18 H 3.900101 3.882051 3.373215 3.006734 3.274363 19 H 4.449604 3.664726 2.594703 2.939493 4.000572 20 C 2.742535 2.200000 2.922694 3.695255 3.490765 21 C 2.879140 2.780636 3.076105 3.337342 3.099796 22 C 3.417492 3.109610 2.751389 2.856336 3.149785 23 C 3.757736 2.936928 2.200000 2.793331 3.571480 6 7 8 9 10 6 H 0.000000 7 H 2.668693 0.000000 8 O 2.818004 4.462897 0.000000 9 O 4.456930 2.817277 4.478534 0.000000 10 C 3.336486 2.664605 5.231351 4.545470 0.000000 11 C 2.733846 3.426008 4.521862 5.259881 1.560253 12 H 3.230339 2.212106 5.524377 4.610154 1.078398 13 H 4.374905 3.610019 6.206901 5.326367 1.083420 14 H 3.729242 4.450233 5.293008 6.165433 2.174967 15 H 2.355845 3.512049 4.610200 5.716834 2.192691 16 H 2.590285 4.401985 2.944879 5.475113 3.524709 17 H 4.093285 4.740980 3.330492 4.556523 3.986722 18 H 4.814540 3.979714 4.757832 3.222315 3.469937 19 H 4.382206 2.475229 5.580127 3.039038 2.211157 20 C 2.473886 3.624256 3.256746 4.736038 2.555293 21 C 3.452885 3.883466 3.481688 4.181843 2.915756 22 C 3.937805 3.355725 4.312091 3.396091 2.513716 23 C 3.624088 2.382055 4.818891 3.279088 1.520682 11 12 13 14 15 11 C 0.000000 12 H 2.182003 0.000000 13 H 2.166458 1.744789 0.000000 14 H 1.085522 2.912825 2.269024 0.000000 15 H 1.081318 2.322027 2.843283 1.739262 0.000000 16 H 2.217486 4.124210 4.229974 2.597224 2.489525 17 H 3.454902 4.851378 4.527154 3.744335 4.265218 18 H 3.964686 4.252815 3.831818 4.391669 4.906286 19 H 3.526474 2.508630 2.566700 4.156945 4.221999 20 C 1.517504 3.257170 3.289343 2.104881 2.151723 21 C 2.496937 3.789065 3.499586 2.903654 3.375414 22 C 2.895130 3.354759 2.996056 3.382782 3.836288 23 C 2.559386 2.143560 2.119934 3.222710 3.343771 16 17 18 19 20 16 H 0.000000 17 H 2.441902 0.000000 18 H 4.220675 2.450983 0.000000 19 H 4.829826 4.213926 2.435928 0.000000 20 C 1.074164 2.129595 3.344133 3.773961 0.000000 21 C 2.120124 1.071668 2.134778 3.345720 1.378015 22 C 3.346670 2.133320 1.072381 2.116468 2.378820 23 C 3.779301 3.344656 2.126889 1.067714 2.715638 21 22 23 21 C 0.000000 22 C 1.389256 0.000000 23 C 2.384314 1.378200 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467603 1.144711 -0.214791 2 6 0 0.337519 0.699743 -1.062577 3 6 0 0.331031 -0.680352 -1.070825 4 6 0 1.451692 -1.150291 -0.223823 5 8 0 2.010247 -0.009307 0.349700 6 1 0 -0.049006 1.340745 -1.822124 7 1 0 -0.089298 -1.327607 -1.808154 8 8 0 1.908869 2.230338 -0.000998 9 8 0 1.854807 -2.247853 0.011365 10 6 0 -2.378726 -0.707688 -0.593931 11 6 0 -2.371086 0.847313 -0.466255 12 1 0 -2.269126 -0.997634 -1.626820 13 1 0 -3.335537 -1.080350 -0.248338 14 1 0 -3.276646 1.169754 0.038077 15 1 0 -2.373734 1.314612 -1.441382 16 1 0 -1.011636 2.405781 0.333941 17 1 0 -0.262583 1.102998 2.258665 18 1 0 -0.368224 -1.343788 2.161740 19 1 0 -1.177203 -2.416898 0.130058 20 6 0 -1.205103 1.349640 0.364991 21 6 0 -0.809349 0.626862 1.469480 22 6 0 -0.859750 -0.760129 1.408251 23 6 0 -1.293562 -1.361981 0.246779 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2384414 0.8920639 0.6708155 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4472532527 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 -0.011373 0.001443 0.009809 Ang= -1.73 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610008698 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001994492 0.001001063 -0.004295423 2 6 -0.001062404 -0.000237879 0.006438614 3 6 -0.004427545 0.000992175 0.005637041 4 6 -0.000900809 -0.000890853 0.002582294 5 8 -0.000040261 0.000292882 0.000134168 6 1 -0.000091032 -0.000391422 0.000742929 7 1 0.003249803 -0.000726756 -0.004517918 8 8 0.001373212 -0.000539948 0.001788096 9 8 0.001250731 0.001016382 -0.000676007 10 6 0.003283879 -0.001308261 -0.000192796 11 6 0.000305146 -0.000276547 0.000037360 12 1 -0.002663808 0.002475687 0.000159536 13 1 -0.001192476 -0.000141562 0.000149686 14 1 -0.000822204 -0.000308411 -0.000078220 15 1 -0.000118371 0.000114385 -0.000253563 16 1 -0.000014881 -0.000124177 0.000412199 17 1 0.000301137 -0.000183412 0.000121947 18 1 0.000031796 -0.000010929 -0.000610873 19 1 -0.004549601 -0.001535746 -0.000619000 20 6 -0.000170598 0.000112210 -0.004426590 21 6 -0.001061891 -0.000674426 -0.001228401 22 6 0.000638531 -0.000099343 0.002486859 23 6 0.008676139 0.001444887 -0.003791937 ------------------------------------------------------------------- Cartesian Forces: Max 0.008676139 RMS 0.002222924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005824411 RMS 0.001387786 Search for a local minimum. Step number 26 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 23 24 25 26 DE= -1.73D-04 DEPred=-4.77D-04 R= 3.63D-01 Trust test= 3.63D-01 RLast= 1.73D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00558 0.00936 0.01011 0.01250 0.01397 Eigenvalues --- 0.01752 0.01932 0.02220 0.02437 0.02711 Eigenvalues --- 0.02726 0.03005 0.03296 0.03871 0.04304 Eigenvalues --- 0.04953 0.05587 0.06330 0.06764 0.09396 Eigenvalues --- 0.09552 0.10429 0.11131 0.11948 0.13797 Eigenvalues --- 0.14437 0.14520 0.15505 0.15719 0.18674 Eigenvalues --- 0.19363 0.21288 0.24506 0.24943 0.25059 Eigenvalues --- 0.25923 0.28111 0.28974 0.30512 0.32356 Eigenvalues --- 0.33150 0.33665 0.33816 0.34088 0.35008 Eigenvalues --- 0.35077 0.35129 0.35470 0.36308 0.39269 Eigenvalues --- 0.40376 0.42397 0.44276 0.45398 0.48776 Eigenvalues --- 0.52495 0.56385 0.68315 1.05117 1.06913 Eigenvalues --- 3.131731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.77907918D-04 EMin= 5.57921787D-03 Quartic linear search produced a step of -0.38449. Iteration 1 RMS(Cart)= 0.00890742 RMS(Int)= 0.00006947 Iteration 2 RMS(Cart)= 0.00010750 RMS(Int)= 0.00003349 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003349 Iteration 1 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79898 -0.00022 0.00099 -0.00107 -0.00010 2.79888 R2 2.63538 -0.00025 0.00082 -0.00142 -0.00062 2.63477 R3 2.25108 0.00117 -0.00014 0.00096 0.00082 2.25190 R4 2.60808 -0.00275 -0.00410 0.00370 -0.00038 2.60770 R5 2.01519 -0.00056 -0.00013 -0.00004 -0.00017 2.01502 R6 4.15740 -0.00446 0.00000 0.00000 0.00000 4.15740 R7 2.79918 -0.00059 0.00018 -0.00159 -0.00137 2.79780 R8 2.01703 -0.00175 0.00003 -0.00042 -0.00038 2.01665 R9 5.06031 -0.00162 -0.02267 0.02253 -0.00020 5.06011 R10 4.15740 -0.00458 0.00000 0.00000 0.00000 4.15740 R11 2.63395 -0.00056 0.00042 -0.00041 0.00001 2.63397 R12 2.25382 -0.00153 -0.00044 -0.00021 -0.00065 2.25316 R13 4.18027 0.00148 -0.03240 0.06049 0.02818 4.20845 R14 2.94845 0.00034 -0.00102 0.00192 0.00090 2.94935 R15 2.03788 0.00387 0.00561 -0.00234 0.00328 2.04116 R16 2.04737 0.00056 0.00019 0.00037 0.00056 2.04793 R17 2.87367 0.00010 -0.00173 0.00248 0.00073 2.87441 R18 2.05134 -0.00037 -0.00049 0.00022 -0.00028 2.05106 R19 2.04339 0.00021 -0.00001 0.00052 0.00051 2.04391 R20 2.86767 0.00015 0.00092 0.00085 0.00177 2.86944 R21 2.02988 -0.00009 -0.00014 0.00013 -0.00001 2.02986 R22 2.02516 0.00034 0.00049 0.00005 0.00054 2.02570 R23 2.02651 -0.00010 -0.00044 0.00030 -0.00014 2.02637 R24 2.01769 0.00480 -0.00175 0.00956 0.00781 2.02550 R25 2.60407 0.00025 -0.00355 0.00499 0.00146 2.60553 R26 2.62531 -0.00071 0.00095 -0.00215 -0.00119 2.62412 R27 2.60442 0.00082 -0.00298 0.00554 0.00254 2.60696 A1 1.85456 -0.00004 -0.00035 0.00041 0.00005 1.85461 A2 2.29048 0.00014 0.00044 -0.00026 0.00021 2.29068 A3 2.13810 -0.00008 -0.00027 -0.00007 -0.00032 2.13779 A4 1.88327 -0.00012 -0.00040 -0.00016 -0.00055 1.88272 A5 2.09861 -0.00019 -0.00234 0.00114 -0.00120 2.09742 A6 2.20821 0.00030 0.00359 -0.00498 -0.00142 2.20678 A7 1.88628 0.00079 0.00225 -0.00137 0.00084 1.88712 A8 2.22985 -0.00247 -0.00161 -0.00504 -0.00665 2.22320 A9 1.69541 -0.00076 0.00640 -0.01245 -0.00614 1.68927 A10 2.09503 0.00134 0.00223 0.00131 0.00365 2.09868 A11 2.52483 -0.00133 -0.01115 0.00598 -0.00523 2.51960 A12 1.85330 -0.00029 -0.00123 0.00139 0.00014 1.85344 A13 2.29219 0.00006 0.00063 -0.00035 0.00016 2.29234 A14 2.13736 0.00024 0.00073 -0.00057 0.00004 2.13739 A15 1.93361 -0.00037 0.00017 0.00023 0.00041 1.93402 A16 1.92393 -0.00087 -0.00560 0.00302 -0.00257 1.92136 A17 1.89762 0.00051 0.00675 -0.00243 0.00430 1.90192 A18 1.96068 -0.00169 -0.00284 -0.00028 -0.00312 1.95756 A19 1.87842 -0.00077 0.00053 -0.00091 -0.00040 1.87802 A20 1.91911 0.00268 0.00253 0.00320 0.00578 1.92489 A21 1.88164 0.00016 -0.00106 -0.00286 -0.00391 1.87773 A22 1.90707 -0.00086 0.00157 -0.00238 -0.00080 1.90627 A23 1.93574 -0.00056 -0.00187 0.00143 -0.00045 1.93529 A24 1.95897 0.00145 0.00009 -0.00010 -0.00003 1.95893 A25 1.86352 0.00045 0.00085 0.00044 0.00129 1.86481 A26 1.86310 -0.00033 -0.00048 0.00075 0.00027 1.86337 A27 1.93136 -0.00021 -0.00002 -0.00020 -0.00020 1.93117 A28 1.43837 -0.00080 0.00559 -0.00406 0.00158 1.43995 A29 1.79135 0.00077 0.00852 -0.00416 0.00432 1.79567 A30 2.03535 0.00057 -0.00197 0.00341 0.00144 2.03679 A31 2.07840 -0.00055 0.00285 -0.00348 -0.00064 2.07776 A32 2.07962 -0.00009 -0.00099 0.00015 -0.00085 2.07877 A33 2.09870 -0.00016 0.00089 -0.00087 0.00001 2.09872 A34 2.08810 0.00025 -0.00037 0.00230 0.00193 2.09003 A35 2.06907 -0.00001 0.00031 -0.00055 -0.00023 2.06883 A36 2.08953 -0.00006 -0.00134 0.00003 -0.00132 2.08821 A37 2.09294 -0.00009 0.00126 -0.00305 -0.00179 2.09115 A38 2.07664 0.00002 -0.00318 0.00073 -0.00250 2.07414 A39 2.02911 0.00009 -0.00051 0.00134 0.00085 2.02996 A40 2.09744 0.00084 0.00413 -0.00421 -0.00009 2.09735 A41 2.08207 -0.00089 -0.00200 0.00055 -0.00141 2.08066 D1 -0.09624 -0.00088 -0.00238 -0.00290 -0.00530 -0.10155 D2 -2.81581 -0.00094 -0.00521 0.00696 0.00171 -2.81410 D3 3.03465 0.00111 0.01521 0.00616 0.02138 3.05603 D4 0.31508 0.00104 0.01239 0.01602 0.02839 0.34347 D5 0.15645 0.00039 -0.00137 -0.00126 -0.00260 0.15385 D6 -2.97560 -0.00138 -0.01704 -0.00933 -0.02639 -3.00199 D7 0.00484 0.00097 0.00498 0.00566 0.01065 0.01549 D8 -2.73105 0.00139 -0.00361 0.01881 0.01512 -2.71593 D9 2.70866 -0.00097 -0.00227 0.00002 -0.00227 2.70638 D10 2.69047 0.00088 0.00611 -0.00297 0.00316 2.69363 D11 -0.04542 0.00130 -0.00248 0.01017 0.00763 -0.03779 D12 -0.88890 -0.00106 -0.00114 -0.00861 -0.00976 -0.89866 D13 0.08830 -0.00071 -0.00580 -0.00641 -0.01221 0.07609 D14 -3.08169 -0.00001 0.00764 0.01284 0.02050 -3.06119 D15 2.86119 -0.00213 0.00101 -0.02004 -0.01907 2.84211 D16 -0.30880 -0.00143 0.01445 -0.00079 0.01363 -0.29517 D17 -2.23897 0.00179 -0.00684 0.01694 0.01006 -2.22891 D18 0.87423 0.00249 0.00659 0.03619 0.04276 0.91699 D19 -1.30570 0.00582 0.00491 -0.00780 -0.00292 -1.30862 D20 1.06501 0.00388 0.00576 -0.02813 -0.02226 1.04275 D21 -0.15341 0.00021 0.00440 0.00454 0.00894 -0.14447 D22 3.01345 -0.00040 -0.00755 -0.01259 -0.02016 2.99328 D23 2.16451 -0.00116 0.00276 0.00432 0.00709 2.17160 D24 0.11484 -0.00086 0.00187 0.00439 0.00627 0.12111 D25 -2.05550 -0.00123 0.00324 0.00364 0.00689 -2.04861 D26 0.10930 -0.00002 0.00139 0.00513 0.00651 0.11581 D27 -1.94037 0.00028 0.00051 0.00520 0.00569 -1.93468 D28 2.17248 -0.00009 0.00188 0.00445 0.00631 2.17879 D29 -1.97181 0.00048 0.00003 0.01046 0.01048 -1.96133 D30 2.26170 0.00078 -0.00086 0.01053 0.00966 2.27136 D31 0.09136 0.00041 0.00051 0.00979 0.01028 0.10164 D32 1.46938 0.00288 0.00030 0.00635 0.00658 1.47595 D33 1.65268 -0.00041 -0.00230 0.00688 0.00463 1.65731 D34 -2.74680 0.00255 0.00558 0.00457 0.01007 -2.73672 D35 -2.56349 -0.00073 0.00298 0.00511 0.00813 -2.55536 D36 -0.70161 0.00376 0.00600 0.00238 0.00832 -0.69329 D37 -0.51830 0.00048 0.00340 0.00292 0.00637 -0.51193 D38 -3.03671 -0.00019 0.00560 -0.00598 -0.00040 -3.03711 D39 0.51279 -0.00006 0.00179 -0.00016 0.00161 0.51440 D40 -0.88714 -0.00054 -0.00175 0.00005 -0.00171 -0.88885 D41 2.66237 -0.00041 -0.00556 0.00587 0.00030 2.66266 D42 1.15605 0.00009 -0.00034 -0.00092 -0.00128 1.15477 D43 -1.57764 0.00022 -0.00415 0.00490 0.00073 -1.57690 D44 2.92885 0.00013 0.00338 -0.01169 -0.00832 2.92054 D45 -0.65857 -0.00006 0.00282 -0.01143 -0.00862 -0.66720 D46 -1.26532 -0.00029 0.00505 -0.01418 -0.00914 -1.27446 D47 1.43044 -0.00048 0.00449 -0.01393 -0.00945 1.42100 D48 0.75609 -0.00005 0.00577 -0.01333 -0.00756 0.74853 D49 -2.83133 -0.00023 0.00522 -0.01308 -0.00787 -2.83920 D50 -2.74939 -0.00028 -0.00455 0.00529 0.00073 -2.74866 D51 0.64202 -0.00069 -0.00835 0.00101 -0.00734 0.63468 D52 -0.06499 -0.00030 -0.00533 0.00635 0.00101 -0.06399 D53 -2.95677 -0.00071 -0.00913 0.00207 -0.00706 -2.96383 D54 0.02155 -0.00071 -0.00906 -0.00460 -0.01370 0.00785 D55 -2.88592 -0.00005 0.00514 0.00677 0.01191 -2.87401 D56 2.91488 -0.00036 -0.00511 -0.00082 -0.00595 2.90893 D57 0.00740 0.00029 0.00909 0.01055 0.01966 0.02706 D58 2.77316 0.00004 0.00781 -0.00022 0.00757 2.78074 D59 0.05174 -0.00007 0.00349 0.00565 0.00911 0.06085 D60 -0.60301 -0.00061 -0.00684 -0.01119 -0.01801 -0.62103 D61 2.95875 -0.00072 -0.01115 -0.00532 -0.01648 2.94227 Item Value Threshold Converged? Maximum Force 0.005690 0.000450 NO RMS Force 0.001271 0.000300 NO Maximum Displacement 0.048610 0.001800 NO RMS Displacement 0.008895 0.001200 NO Predicted change in Energy=-2.514180D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272753 -0.315954 -0.229302 2 6 0 0.567708 0.967747 -0.008628 3 6 0 -0.787879 0.709917 0.002529 4 6 0 -0.981486 -0.745381 -0.188797 5 8 0 0.293545 -1.308208 -0.206071 6 1 0 1.035120 1.888526 -0.274519 7 1 0 -1.578786 1.391161 -0.219314 8 8 0 2.428333 -0.560690 -0.386712 9 8 0 -1.971015 -1.398200 -0.316444 10 6 0 -1.082338 2.227075 2.281457 11 6 0 0.462902 2.434283 2.353330 12 1 0 -1.499926 2.823849 1.483855 13 1 0 -1.526664 2.564630 3.210477 14 1 0 0.734270 2.754834 3.354152 15 1 0 0.778826 3.217016 1.677049 16 1 0 2.283251 1.246542 1.905253 17 1 0 1.390166 -0.874806 2.721159 18 1 0 -1.037327 -1.209758 2.768640 19 1 0 -2.496794 0.556595 1.940181 20 6 0 1.228028 1.151090 2.081913 21 6 0 0.735374 -0.038929 2.574049 22 6 0 -0.640033 -0.228711 2.596745 23 6 0 -1.457132 0.764417 2.097553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481106 0.000000 3 C 2.313516 1.379933 0.000000 4 C 2.295134 2.316737 1.480534 0.000000 5 O 1.394258 2.300895 2.299091 1.393835 0.000000 6 H 2.217712 1.066305 2.188424 3.318360 3.282335 7 H 3.323494 2.197977 1.067165 2.218673 3.285178 8 O 1.191654 2.437416 3.479938 3.420548 2.269082 9 O 3.420655 3.483902 2.438384 1.192323 2.269034 10 C 4.279879 3.090800 2.753541 3.866241 4.536416 11 C 3.858710 2.782185 3.172405 4.319598 4.537119 12 H 4.525596 3.154002 2.677694 3.975670 4.811059 13 H 5.288343 4.159214 3.778451 4.775819 5.475841 14 H 4.749826 3.811786 4.210938 5.267619 5.420123 15 H 4.044751 2.818738 3.397664 4.720240 4.925372 16 H 2.831753 2.585296 3.652419 4.360196 3.865665 17 H 3.005216 3.394580 3.827032 3.756238 3.155802 18 H 3.888832 3.876968 3.376203 2.994194 3.260340 19 H 4.435931 3.654870 2.588126 2.919563 3.983702 20 C 2.737871 2.200000 2.929565 3.692517 3.486585 21 C 2.867804 2.777000 3.081199 3.328663 3.087936 22 C 3.413635 3.110967 2.762759 2.853555 3.145259 23 C 3.746162 2.928706 2.200000 2.780850 3.559120 6 7 8 9 10 6 H 0.000000 7 H 2.661376 0.000000 8 O 2.819981 4.460353 0.000000 9 O 4.454343 2.818478 4.478909 0.000000 10 C 3.336354 2.683108 5.216855 4.547687 0.000000 11 C 2.744244 3.446025 4.510057 5.266837 1.560727 12 H 3.223843 2.227016 5.512291 4.613968 1.080134 13 H 4.377790 3.625357 6.192689 5.323593 1.083718 14 H 3.742760 4.469843 5.277936 6.167620 2.174688 15 H 2.374698 3.533875 4.609886 5.730258 2.192994 16 H 2.592563 4.410219 2.922369 5.479907 3.525644 17 H 4.090984 4.753490 3.291704 4.560538 3.991025 18 H 4.811987 3.998229 4.731631 3.228781 3.471483 19 H 4.376455 2.490515 5.560543 3.031505 2.215323 20 C 2.476651 3.637511 3.234970 4.741822 2.556434 21 C 3.452430 3.899150 3.450282 4.186539 2.919668 22 C 3.941191 3.381632 4.292562 3.409675 2.515139 23 C 3.619623 2.403224 4.798367 3.281520 1.521071 11 12 13 14 15 11 C 0.000000 12 H 2.181844 0.000000 13 H 2.170267 1.746176 0.000000 14 H 1.085375 2.914517 2.273464 0.000000 15 H 1.081589 2.320478 2.844695 1.740193 0.000000 16 H 2.219273 4.120426 4.237501 2.602613 2.489606 17 H 3.456181 4.854236 4.536193 3.742348 4.266955 18 H 3.962600 4.258481 3.831537 4.381708 4.907780 19 H 3.529335 2.518416 2.566517 4.155881 4.228092 20 C 1.518443 3.255385 3.295463 2.105797 2.152614 21 C 2.497946 3.792175 3.507189 2.900633 3.377524 22 C 2.892620 3.360962 2.994251 3.371040 3.838233 23 C 2.557421 2.149352 2.117593 3.216060 3.345380 16 17 18 19 20 16 H 0.000000 17 H 2.442012 0.000000 18 H 4.219607 2.450952 0.000000 19 H 4.829709 4.215127 2.436471 0.000000 20 C 1.074158 2.130535 3.343206 3.774628 0.000000 21 C 2.120294 1.071954 2.133348 3.347141 1.378786 22 C 3.346658 2.134157 1.072308 2.120223 2.378771 23 C 3.776227 3.344106 2.126961 1.071846 2.712904 21 22 23 21 C 0.000000 22 C 1.388624 0.000000 23 C 2.383170 1.379546 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.455290 1.152397 -0.225222 2 6 0 0.330193 0.691713 -1.071153 3 6 0 0.339676 -0.688185 -1.073762 4 6 0 1.455818 -1.142708 -0.213752 5 8 0 2.006304 0.007555 0.348952 6 1 0 -0.058426 1.323861 -1.836901 7 1 0 -0.064104 -1.337443 -1.818254 8 8 0 1.872894 2.245607 -0.000415 9 8 0 1.879826 -2.233269 0.015444 10 6 0 -2.370297 -0.731949 -0.587838 11 6 0 -2.381930 0.823889 -0.464957 12 1 0 -2.259893 -1.021510 -1.622562 13 1 0 -3.319884 -1.120072 -0.238425 14 1 0 -3.286667 1.135092 0.047530 15 1 0 -2.399761 1.287691 -1.441893 16 1 0 -1.028511 2.401696 0.312189 17 1 0 -0.256961 1.123030 2.244324 18 1 0 -0.346938 -1.325140 2.169939 19 1 0 -1.142862 -2.423802 0.146121 20 6 0 -1.213784 1.344449 0.353652 21 6 0 -0.804617 0.634860 1.462757 22 6 0 -0.852588 -0.752203 1.417672 23 6 0 -1.275792 -1.366021 0.256952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2378823 0.8941974 0.6723429 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7355345989 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.94D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.002738 -0.000490 -0.004574 Ang= 0.61 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610290972 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000440555 0.000227418 -0.000408078 2 6 0.000149189 -0.000395278 0.005070759 3 6 -0.003946788 0.000930983 0.008313831 4 6 -0.000276147 0.000137177 -0.003198696 5 8 -0.000090174 0.000167282 0.000693583 6 1 -0.000095964 -0.000173772 0.000695749 7 1 0.002422053 -0.000989158 -0.003234917 8 8 0.000528306 -0.000242749 0.000072522 9 8 0.000533504 0.000335161 0.001335547 10 6 0.002989939 -0.001061030 -0.000804902 11 6 0.000298651 -0.000521086 0.000164587 12 1 -0.002532387 0.001144923 0.000949134 13 1 -0.000520387 0.000242177 0.000086211 14 1 -0.000638142 -0.000224299 -0.000064484 15 1 -0.000136410 -0.000065197 -0.000122160 16 1 -0.000119066 -0.000095292 0.000205400 17 1 0.000059558 -0.000009242 0.000062158 18 1 -0.000120864 0.000059691 0.000190344 19 1 -0.001615101 -0.000738415 0.000393153 20 6 -0.000829354 0.000052353 -0.004951652 21 6 -0.000731198 0.000345428 0.000234974 22 6 0.000520653 -0.000507308 -0.000824365 23 6 0.004590684 0.001380234 -0.004858699 ------------------------------------------------------------------- Cartesian Forces: Max 0.008313831 RMS 0.001868033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005239608 RMS 0.000973720 Search for a local minimum. Step number 27 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 23 24 25 26 27 DE= -2.82D-04 DEPred=-2.51D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 5.0454D+00 3.0926D-01 Trust test= 1.12D+00 RLast= 1.03D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00577 0.00813 0.01021 0.01301 0.01523 Eigenvalues --- 0.01707 0.01943 0.02191 0.02321 0.02686 Eigenvalues --- 0.02963 0.03137 0.03509 0.04276 0.04624 Eigenvalues --- 0.04939 0.05598 0.06468 0.06749 0.09299 Eigenvalues --- 0.09428 0.10162 0.11053 0.11602 0.13755 Eigenvalues --- 0.14354 0.14521 0.15440 0.15691 0.18533 Eigenvalues --- 0.19329 0.21286 0.24534 0.24963 0.25078 Eigenvalues --- 0.25962 0.28138 0.28957 0.30553 0.32379 Eigenvalues --- 0.33231 0.33733 0.33838 0.34089 0.35025 Eigenvalues --- 0.35076 0.35136 0.35700 0.36322 0.37956 Eigenvalues --- 0.40017 0.42011 0.44366 0.45403 0.47792 Eigenvalues --- 0.52134 0.58237 0.63782 1.04547 1.06825 Eigenvalues --- 3.015591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.45711206D-04 EMin= 5.77118200D-03 Quartic linear search produced a step of 0.14448. Iteration 1 RMS(Cart)= 0.00940151 RMS(Int)= 0.00008248 Iteration 2 RMS(Cart)= 0.00010094 RMS(Int)= 0.00003774 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003774 Iteration 1 RMS(Cart)= 0.00000670 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79888 0.00002 -0.00001 -0.00088 -0.00091 2.79797 R2 2.63477 -0.00023 -0.00009 -0.00067 -0.00079 2.63398 R3 2.25190 0.00055 0.00012 0.00037 0.00049 2.25239 R4 2.60770 -0.00137 -0.00006 0.00275 0.00272 2.61041 R5 2.01502 -0.00037 -0.00002 -0.00006 -0.00009 2.01494 R6 4.15740 -0.00513 0.00000 0.00000 0.00000 4.15740 R7 2.79780 -0.00029 -0.00020 -0.00054 -0.00071 2.79709 R8 2.01665 -0.00138 -0.00005 -0.00053 -0.00052 2.01613 R9 5.06011 -0.00077 -0.00003 0.01522 0.01509 5.07520 R10 4.15740 -0.00524 0.00000 0.00000 0.00000 4.15740 R11 2.63397 -0.00026 0.00000 -0.00025 -0.00025 2.63372 R12 2.25316 -0.00077 -0.00009 -0.00009 -0.00018 2.25298 R13 4.20845 0.00126 0.00407 0.06178 0.06591 4.27436 R14 2.94935 -0.00011 0.00013 -0.00030 -0.00019 2.94916 R15 2.04116 0.00144 0.00047 -0.00244 -0.00201 2.03915 R16 2.04793 0.00036 0.00008 0.00071 0.00079 2.04872 R17 2.87441 -0.00065 0.00011 0.00035 0.00046 2.87486 R18 2.05106 -0.00029 -0.00004 -0.00043 -0.00047 2.05059 R19 2.04391 -0.00001 0.00007 0.00013 0.00020 2.04411 R20 2.86944 -0.00047 0.00026 0.00015 0.00041 2.86985 R21 2.02986 -0.00016 0.00000 -0.00042 -0.00042 2.02944 R22 2.02570 0.00005 0.00008 0.00025 0.00033 2.02603 R23 2.02637 0.00002 -0.00002 0.00019 0.00017 2.02653 R24 2.02550 0.00165 0.00113 -0.00205 -0.00092 2.02457 R25 2.60553 -0.00013 0.00021 0.00418 0.00440 2.60993 R26 2.62412 -0.00044 -0.00017 -0.00382 -0.00398 2.62013 R27 2.60696 0.00010 0.00037 0.00199 0.00235 2.60932 A1 1.85461 -0.00023 0.00001 -0.00017 -0.00019 1.85442 A2 2.29068 0.00024 0.00003 0.00048 0.00050 2.29118 A3 2.13779 -0.00002 -0.00005 -0.00024 -0.00030 2.13749 A4 1.88272 0.00026 -0.00008 0.00022 0.00016 1.88288 A5 2.09742 -0.00007 -0.00017 0.00090 0.00071 2.09812 A6 2.20678 -0.00007 -0.00021 -0.00303 -0.00325 2.20354 A7 1.88712 0.00005 0.00012 -0.00141 -0.00132 1.88580 A8 2.22320 -0.00126 -0.00096 -0.00603 -0.00713 2.21607 A9 1.68927 -0.00039 -0.00089 -0.00872 -0.00960 1.67967 A10 2.09868 0.00084 0.00053 -0.00184 -0.00146 2.09722 A11 2.51960 -0.00026 -0.00076 0.00472 0.00391 2.52351 A12 1.85344 0.00004 0.00002 0.00050 0.00051 1.85394 A13 2.29234 -0.00011 0.00002 -0.00019 -0.00027 2.29207 A14 2.13739 0.00008 0.00001 -0.00023 -0.00033 2.13707 A15 1.93402 -0.00016 0.00006 -0.00009 -0.00001 1.93401 A16 1.92136 -0.00010 -0.00037 -0.00658 -0.00697 1.91439 A17 1.90192 -0.00006 0.00062 0.00105 0.00168 1.90359 A18 1.95756 -0.00070 -0.00045 0.00034 -0.00011 1.95744 A19 1.87802 -0.00039 -0.00006 0.00046 0.00043 1.87845 A20 1.92489 0.00095 0.00084 0.00764 0.00847 1.93336 A21 1.87773 0.00031 -0.00057 -0.00287 -0.00343 1.87430 A22 1.90627 -0.00072 -0.00012 -0.00231 -0.00241 1.90386 A23 1.93529 -0.00027 -0.00006 -0.00024 -0.00029 1.93500 A24 1.95893 0.00092 0.00000 -0.00142 -0.00147 1.95746 A25 1.86481 0.00033 0.00019 0.00238 0.00255 1.86736 A26 1.86337 -0.00010 0.00004 0.00074 0.00080 1.86417 A27 1.93117 -0.00020 -0.00003 0.00101 0.00099 1.93216 A28 1.43995 -0.00086 0.00023 -0.00064 -0.00045 1.43950 A29 1.79567 0.00005 0.00062 0.00149 0.00191 1.79758 A30 2.03679 0.00041 0.00021 0.00211 0.00232 2.03911 A31 2.07776 -0.00056 -0.00009 -0.00281 -0.00291 2.07485 A32 2.07877 0.00011 -0.00012 -0.00110 -0.00122 2.07755 A33 2.09872 -0.00012 0.00000 -0.00024 -0.00025 2.09847 A34 2.09003 0.00004 0.00028 0.00065 0.00092 2.09094 A35 2.06883 0.00010 -0.00003 0.00130 0.00124 2.07008 A36 2.08821 0.00005 -0.00019 0.00188 0.00168 2.08990 A37 2.09115 -0.00009 -0.00026 0.00059 0.00033 2.09148 A38 2.07414 0.00013 -0.00036 -0.00174 -0.00214 2.07200 A39 2.02996 0.00024 0.00012 0.00080 0.00091 2.03087 A40 2.09735 0.00031 -0.00001 -0.00061 -0.00065 2.09670 A41 2.08066 -0.00058 -0.00020 -0.00346 -0.00366 2.07699 D1 -0.10155 -0.00014 -0.00077 -0.00224 -0.00301 -0.10455 D2 -2.81410 -0.00038 0.00025 0.00256 0.00281 -2.81129 D3 3.05603 0.00022 0.00309 -0.00707 -0.00398 3.05205 D4 0.34347 -0.00002 0.00410 -0.00226 0.00184 0.34531 D5 0.15385 0.00025 -0.00038 0.00532 0.00495 0.15880 D6 -3.00199 -0.00007 -0.00381 0.00963 0.00582 -2.99616 D7 0.01549 -0.00004 0.00154 -0.00143 0.00011 0.01560 D8 -2.71593 0.00068 0.00218 0.02317 0.02527 -2.69066 D9 2.70638 -0.00074 -0.00033 -0.00478 -0.00504 2.70134 D10 2.69363 0.00023 0.00046 -0.00530 -0.00483 2.68880 D11 -0.03779 0.00094 0.00110 0.01930 0.02032 -0.01746 D12 -0.89866 -0.00048 -0.00141 -0.00865 -0.00998 -0.90864 D13 0.07609 0.00021 -0.00176 0.00459 0.00283 0.07892 D14 -3.06119 -0.00060 0.00296 -0.01997 -0.01702 -3.07821 D15 2.84211 -0.00101 -0.00276 -0.01910 -0.02189 2.82023 D16 -0.29517 -0.00182 0.00197 -0.04367 -0.04173 -0.33690 D17 -2.22891 0.00148 0.00145 0.02071 0.02219 -2.20672 D18 0.91699 0.00067 0.00618 -0.00386 0.00235 0.91934 D19 -1.30862 0.00401 -0.00042 -0.00588 -0.00625 -1.31487 D20 1.04275 0.00291 -0.00322 -0.01998 -0.02317 1.01958 D21 -0.14447 -0.00030 0.00129 -0.00622 -0.00494 -0.14941 D22 2.99328 0.00042 -0.00291 0.01564 0.01272 3.00601 D23 2.17160 -0.00053 0.00102 0.00517 0.00622 2.17782 D24 0.12111 -0.00034 0.00091 0.00381 0.00474 0.12585 D25 -2.04861 -0.00055 0.00100 0.00372 0.00475 -2.04386 D26 0.11581 0.00004 0.00094 0.00781 0.00875 0.12456 D27 -1.93468 0.00023 0.00082 0.00646 0.00727 -1.92741 D28 2.17879 0.00002 0.00091 0.00636 0.00728 2.18606 D29 -1.96133 0.00013 0.00151 0.01048 0.01199 -1.94934 D30 2.27136 0.00032 0.00140 0.00913 0.01051 2.28187 D31 0.10164 0.00011 0.00149 0.00903 0.01052 0.11216 D32 1.47595 0.00187 0.00095 0.01072 0.01166 1.48761 D33 1.65731 -0.00028 0.00067 0.00893 0.00954 1.66685 D34 -2.73672 0.00150 0.00146 0.00857 0.01003 -2.72669 D35 -2.55536 -0.00065 0.00117 0.00677 0.00791 -2.54745 D36 -0.69329 0.00216 0.00120 0.00957 0.01080 -0.68248 D37 -0.51193 0.00002 0.00092 0.00777 0.00869 -0.50324 D38 -3.03711 -0.00043 -0.00006 -0.01136 -0.01141 -3.04852 D39 0.51440 -0.00019 0.00023 -0.00207 -0.00183 0.51257 D40 -0.88885 -0.00036 -0.00025 -0.01405 -0.01432 -0.90317 D41 2.66266 -0.00012 0.00004 -0.00476 -0.00474 2.65792 D42 1.15477 -0.00014 -0.00018 -0.01099 -0.01119 1.14358 D43 -1.57690 0.00010 0.00011 -0.00170 -0.00160 -1.57851 D44 2.92054 0.00021 -0.00120 -0.00408 -0.00528 2.91525 D45 -0.66720 0.00015 -0.00125 -0.00852 -0.00977 -0.67697 D46 -1.27446 -0.00020 -0.00132 -0.00725 -0.00857 -1.28303 D47 1.42100 -0.00026 -0.00136 -0.01169 -0.01306 1.40794 D48 0.74853 0.00003 -0.00109 -0.00348 -0.00457 0.74397 D49 -2.83920 -0.00002 -0.00114 -0.00792 -0.00905 -2.84825 D50 -2.74866 -0.00016 0.00011 0.00929 0.00939 -2.73927 D51 0.63468 -0.00023 -0.00106 0.00129 0.00023 0.63491 D52 -0.06399 -0.00015 0.00015 0.00555 0.00570 -0.05829 D53 -2.96383 -0.00023 -0.00102 -0.00245 -0.00347 -2.96730 D54 0.00785 -0.00002 -0.00198 0.00141 -0.00058 0.00728 D55 -2.87401 -0.00040 0.00172 -0.00181 -0.00010 -2.87411 D56 2.90893 0.00003 -0.00086 0.00925 0.00838 2.91731 D57 0.02706 -0.00034 0.00284 0.00602 0.00886 0.03592 D58 2.78074 -0.00021 0.00109 -0.00917 -0.00808 2.77266 D59 0.06085 -0.00016 0.00132 -0.00063 0.00067 0.06152 D60 -0.62103 0.00019 -0.00260 -0.00574 -0.00835 -0.62938 D61 2.94227 0.00024 -0.00238 0.00280 0.00040 2.94266 Item Value Threshold Converged? Maximum Force 0.003855 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.063917 0.001800 NO RMS Displacement 0.009388 0.001200 NO Predicted change in Energy=-1.301647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.268587 -0.318327 -0.223771 2 6 0 0.563113 0.965680 -0.009585 3 6 0 -0.794037 0.708195 -0.004097 4 6 0 -0.985403 -0.747376 -0.192665 5 8 0 0.289601 -1.310170 -0.198696 6 1 0 1.029265 1.885670 -0.280190 7 1 0 -1.577219 1.388533 -0.253138 8 8 0 2.424558 -0.564014 -0.378789 9 8 0 -1.974480 -1.402934 -0.308328 10 6 0 -1.080590 2.228272 2.281886 11 6 0 0.463989 2.436610 2.362063 12 1 0 -1.488014 2.832191 1.485843 13 1 0 -1.531485 2.560871 3.210013 14 1 0 0.728725 2.744120 3.368468 15 1 0 0.781163 3.227749 1.696055 16 1 0 2.284964 1.251883 1.901100 17 1 0 1.394474 -0.872316 2.714841 18 1 0 -1.033138 -1.208235 2.771344 19 1 0 -2.492532 0.554849 1.941837 20 6 0 1.230043 1.156413 2.078195 21 6 0 0.737781 -0.037836 2.566992 22 6 0 -0.635334 -0.228070 2.595100 23 6 0 -1.453135 0.765286 2.094076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480623 0.000000 3 C 2.314395 1.381371 0.000000 4 C 2.294673 2.316459 1.480157 0.000000 5 O 1.393842 2.300014 2.299117 1.393703 0.000000 6 H 2.217671 1.066259 2.187946 3.316547 3.281332 7 H 3.318561 2.195255 1.066890 2.217208 3.281917 8 O 1.191915 2.437469 3.481130 3.419956 2.268750 9 O 3.420674 3.484101 2.437800 1.192228 2.268631 10 C 4.275759 3.089779 2.760156 3.871297 4.533352 11 C 3.863107 2.792521 3.188849 4.331875 4.541614 12 H 4.521880 3.150761 2.685681 3.985387 4.812145 13 H 5.284039 4.159061 3.782425 4.777125 5.469974 14 H 4.751233 3.821193 4.223504 5.273561 5.418003 15 H 4.061770 2.841428 3.423438 4.742324 4.942107 16 H 2.830841 2.587933 3.661368 4.367629 3.867134 17 H 2.993024 3.389968 3.831477 3.759390 3.146611 18 H 3.880797 3.873949 3.381263 3.000002 3.252870 19 H 4.426998 3.648807 2.587481 2.919474 3.974977 20 C 2.734117 2.200000 2.938323 3.699922 3.486072 21 C 2.854608 2.770613 3.084400 3.329942 3.077129 22 C 3.402808 3.105753 2.767238 2.857247 3.135561 23 C 3.735560 2.920754 2.200000 2.781386 3.549853 6 7 8 9 10 6 H 0.000000 7 H 2.653609 0.000000 8 O 2.820907 4.454487 0.000000 9 O 4.454009 2.820133 4.478872 0.000000 10 C 3.336630 2.716275 5.211729 4.549056 0.000000 11 C 2.757639 3.479120 4.512188 5.274393 1.560628 12 H 3.217370 2.261894 5.506295 4.625147 1.079072 13 H 4.381194 3.656485 6.188270 5.318526 1.084135 14 H 3.760314 4.502336 5.278403 6.166377 2.172644 15 H 2.401723 3.569879 4.624196 5.749291 2.192778 16 H 2.595475 4.424463 2.918024 5.483839 3.524952 17 H 4.087796 4.769832 3.275160 4.557517 3.990869 18 H 4.810157 4.023271 4.721654 3.226207 3.471513 19 H 4.371675 2.520067 5.551120 3.027299 2.215752 20 C 2.476714 3.656462 3.228546 4.744968 2.555268 21 C 3.448374 3.917510 3.435070 4.181784 2.919419 22 C 3.937777 3.407787 4.280166 3.406393 2.515944 23 C 3.613131 2.431717 4.787339 3.277885 1.521312 11 12 13 14 15 11 C 0.000000 12 H 2.175905 0.000000 13 H 2.171723 1.745929 0.000000 14 H 1.085126 2.909633 2.273156 0.000000 15 H 1.081697 2.312968 2.843438 1.741727 0.000000 16 H 2.220813 4.111590 4.241696 2.608030 2.491487 17 H 3.455321 4.852066 4.537974 3.734844 4.269029 18 H 3.961539 4.264325 3.827132 4.368275 4.911811 19 H 3.529679 2.530469 2.560470 4.147852 4.233425 20 C 1.518658 3.247606 3.298416 2.106403 2.153592 21 C 2.497967 3.789473 3.509462 2.895121 3.380009 22 C 2.891944 3.364924 2.993225 3.360457 3.841541 23 C 2.557441 2.154822 2.115556 3.209419 3.348766 16 17 18 19 20 16 H 0.000000 17 H 2.442819 0.000000 18 H 4.221291 2.451394 0.000000 19 H 4.828248 4.212262 2.434415 0.000000 20 C 1.073935 2.132627 3.345743 3.773332 0.000000 21 C 2.121452 1.072130 2.132545 3.343204 1.381113 22 C 3.346645 2.132958 1.072395 2.118702 2.379835 23 C 3.774573 3.343048 2.128350 1.071357 2.711582 21 22 23 21 C 0.000000 22 C 1.386515 0.000000 23 C 2.380918 1.380790 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444143 1.158997 -0.226208 2 6 0 0.325295 0.688172 -1.073997 3 6 0 0.348477 -0.692998 -1.078298 4 6 0 1.467916 -1.135534 -0.216972 5 8 0 2.002949 0.019616 0.350283 6 1 0 -0.065528 1.314638 -1.843222 7 1 0 -0.030983 -1.338741 -1.838088 8 8 0 1.853155 2.255846 -0.001944 9 8 0 1.893667 -2.222768 0.023999 10 6 0 -2.366404 -0.747379 -0.583398 11 6 0 -2.395953 0.807976 -0.458670 12 1 0 -2.260669 -1.026965 -1.620243 13 1 0 -3.309173 -1.149041 -0.229558 14 1 0 -3.297726 1.104664 0.066955 15 1 0 -2.431927 1.272205 -1.435023 16 1 0 -1.045503 2.398549 0.301837 17 1 0 -0.257373 1.131514 2.235962 18 1 0 -0.335404 -1.317844 2.173595 19 1 0 -1.123905 -2.426828 0.154982 20 6 0 -1.223247 1.340351 0.346102 21 6 0 -0.801571 0.635690 1.456559 22 6 0 -0.842798 -0.749696 1.418750 23 6 0 -1.262522 -1.369530 0.258483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2385690 0.8945698 0.6725970 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.7960917749 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001205 -0.000391 -0.003314 Ang= 0.41 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610418810 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000201645 0.000245064 -0.000780017 2 6 0.001220630 0.000343018 0.005653420 3 6 -0.003001670 0.000985791 0.008708093 4 6 -0.000599465 -0.000428832 -0.000107500 5 8 -0.000117934 0.000098795 -0.000064408 6 1 0.000105574 -0.000136173 0.000415863 7 1 0.001578833 -0.000582754 -0.001530469 8 8 0.000374136 -0.000174954 0.000197205 9 8 0.000375230 0.000279531 0.000005190 10 6 0.003528697 -0.001042778 -0.000255857 11 6 0.000135445 -0.001101695 0.000251663 12 1 -0.003697367 0.000581435 0.000142177 13 1 -0.000137993 0.000456900 -0.000114343 14 1 -0.000115021 -0.000072030 -0.000089072 15 1 -0.000096717 -0.000174380 -0.000056093 16 1 -0.000027456 -0.000025776 0.000065916 17 1 0.000016904 0.000079634 -0.000145272 18 1 -0.000039389 0.000166449 0.000041659 19 1 -0.002062096 -0.000472077 0.000264542 20 6 -0.002184802 -0.001167713 -0.005773437 21 6 0.000319224 0.000999881 0.001126282 22 6 0.000351328 -0.000429003 -0.001208894 23 6 0.003872265 0.001571666 -0.006746649 ------------------------------------------------------------------- Cartesian Forces: Max 0.008708093 RMS 0.001966818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006702831 RMS 0.000917468 Search for a local minimum. Step number 28 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 24 25 26 27 28 DE= -1.28D-04 DEPred=-1.30D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D+00 3.3755D-01 Trust test= 9.82D-01 RLast= 1.13D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 0 1 1 1 1 1 1 1 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00531 0.00733 0.01022 0.01290 0.01462 Eigenvalues --- 0.01679 0.02051 0.02252 0.02459 0.02709 Eigenvalues --- 0.02974 0.03143 0.03528 0.04317 0.04509 Eigenvalues --- 0.04987 0.05613 0.06200 0.06848 0.09122 Eigenvalues --- 0.09477 0.09916 0.10933 0.12855 0.13841 Eigenvalues --- 0.14287 0.14581 0.15452 0.15715 0.18506 Eigenvalues --- 0.19667 0.21320 0.24559 0.24960 0.25064 Eigenvalues --- 0.26404 0.28365 0.28888 0.30559 0.32730 Eigenvalues --- 0.33263 0.33781 0.34056 0.34580 0.35020 Eigenvalues --- 0.35071 0.35241 0.36008 0.36451 0.36767 Eigenvalues --- 0.39902 0.42102 0.44478 0.45353 0.47732 Eigenvalues --- 0.52257 0.59578 0.62919 1.04303 1.06809 Eigenvalues --- 2.994701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 RFO step: Lambda=-4.62981638D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00753 -0.00753 Iteration 1 RMS(Cart)= 0.01265617 RMS(Int)= 0.00009074 Iteration 2 RMS(Cart)= 0.00012934 RMS(Int)= 0.00003427 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003427 Iteration 1 RMS(Cart)= 0.00000607 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79797 0.00018 -0.00001 -0.00097 -0.00097 2.79701 R2 2.63398 0.00017 -0.00001 -0.00083 -0.00083 2.63315 R3 2.25239 0.00037 0.00000 0.00115 0.00116 2.25355 R4 2.61041 -0.00020 0.00002 0.00465 0.00467 2.61509 R5 2.01494 -0.00018 0.00000 -0.00093 -0.00093 2.01401 R6 4.15740 -0.00607 0.00000 0.00000 0.00000 4.15740 R7 2.79709 0.00010 -0.00001 0.00118 0.00116 2.79826 R8 2.01613 -0.00066 0.00000 0.00001 0.00004 2.01618 R9 5.07520 -0.00057 0.00011 0.01137 0.01151 5.08672 R10 4.15740 -0.00670 0.00000 0.00000 0.00000 4.15740 R11 2.63372 0.00005 0.00000 -0.00047 -0.00047 2.63325 R12 2.25298 -0.00047 0.00000 -0.00053 -0.00053 2.25245 R13 4.27436 0.00037 0.00050 0.05470 0.05515 4.32951 R14 2.94916 -0.00010 0.00000 -0.00201 -0.00202 2.94713 R15 2.03915 0.00121 -0.00002 0.00310 0.00307 2.04222 R16 2.04872 0.00010 0.00001 0.00071 0.00072 2.04944 R17 2.87486 -0.00092 0.00000 -0.00027 -0.00027 2.87459 R18 2.05059 -0.00013 0.00000 -0.00045 -0.00045 2.05014 R19 2.04411 -0.00012 0.00000 -0.00041 -0.00040 2.04371 R20 2.86985 -0.00033 0.00000 -0.00283 -0.00283 2.86702 R21 2.02944 -0.00004 0.00000 -0.00043 -0.00043 2.02901 R22 2.02603 -0.00007 0.00000 -0.00029 -0.00029 2.02575 R23 2.02653 -0.00013 0.00000 -0.00017 -0.00017 2.02637 R24 2.02457 0.00206 -0.00001 0.00911 0.00910 2.03367 R25 2.60993 -0.00108 0.00003 0.00245 0.00248 2.61241 R26 2.62013 -0.00014 -0.00003 -0.00338 -0.00341 2.61672 R27 2.60932 0.00022 0.00002 0.00373 0.00374 2.61306 A1 1.85442 -0.00026 0.00000 -0.00037 -0.00040 1.85401 A2 2.29118 0.00021 0.00000 0.00056 0.00051 2.29169 A3 2.13749 0.00004 0.00000 -0.00042 -0.00047 2.13702 A4 1.88288 0.00018 0.00000 0.00081 0.00079 1.88367 A5 2.09812 -0.00029 0.00001 -0.00185 -0.00187 2.09625 A6 2.20354 0.00014 -0.00002 -0.00276 -0.00278 2.20075 A7 1.88580 0.00001 -0.00001 -0.00249 -0.00250 1.88330 A8 2.21607 -0.00055 -0.00005 -0.00139 -0.00151 2.21456 A9 1.67967 -0.00014 -0.00007 -0.01180 -0.01182 1.66785 A10 2.09722 0.00029 -0.00001 -0.00470 -0.00489 2.09233 A11 2.52351 -0.00001 0.00003 0.01125 0.01126 2.53477 A12 1.85394 -0.00009 0.00000 0.00119 0.00115 1.85509 A13 2.29207 0.00002 0.00000 -0.00040 -0.00044 2.29163 A14 2.13707 0.00007 0.00000 -0.00058 -0.00061 2.13646 A15 1.93401 0.00015 0.00000 0.00110 0.00112 1.93512 A16 1.91439 0.00134 -0.00005 0.00619 0.00610 1.92049 A17 1.90359 -0.00014 0.00001 -0.00427 -0.00423 1.89937 A18 1.95744 -0.00042 0.00000 0.00191 0.00190 1.95935 A19 1.87845 -0.00046 0.00000 -0.00348 -0.00345 1.87500 A20 1.93336 -0.00080 0.00006 -0.00154 -0.00147 1.93189 A21 1.87430 0.00045 -0.00003 0.00072 0.00068 1.87497 A22 1.90386 -0.00020 -0.00002 -0.00472 -0.00473 1.89913 A23 1.93500 -0.00019 0.00000 0.00042 0.00043 1.93543 A24 1.95746 0.00055 -0.00001 0.00130 0.00126 1.95872 A25 1.86736 0.00015 0.00002 0.00138 0.00139 1.86875 A26 1.86417 -0.00015 0.00001 0.00107 0.00109 1.86526 A27 1.93216 -0.00017 0.00001 0.00047 0.00047 1.93263 A28 1.43950 -0.00153 0.00000 -0.00358 -0.00358 1.43592 A29 1.79758 -0.00117 0.00001 -0.00272 -0.00279 1.79479 A30 2.03911 0.00006 0.00002 0.00158 0.00158 2.04069 A31 2.07485 -0.00009 -0.00002 -0.00404 -0.00408 2.07077 A32 2.07755 0.00001 -0.00001 -0.00141 -0.00142 2.07613 A33 2.09847 -0.00001 0.00000 -0.00168 -0.00168 2.09679 A34 2.09094 0.00023 0.00001 0.00086 0.00087 2.09181 A35 2.07008 -0.00029 0.00001 -0.00022 -0.00024 2.06984 A36 2.08990 -0.00006 0.00001 0.00243 0.00238 2.09227 A37 2.09148 -0.00023 0.00000 -0.00047 -0.00054 2.09094 A38 2.07200 0.00041 -0.00002 0.00333 0.00321 2.07521 A39 2.03087 0.00013 0.00001 0.00061 0.00060 2.03147 A40 2.09670 -0.00001 0.00000 -0.00055 -0.00058 2.09612 A41 2.07699 -0.00021 -0.00003 -0.00331 -0.00334 2.07366 D1 -0.10455 -0.00006 -0.00002 -0.00827 -0.00828 -0.11284 D2 -2.81129 -0.00018 0.00002 0.00020 0.00025 -2.81104 D3 3.05205 0.00019 -0.00003 0.00961 0.00957 3.06162 D4 0.34531 0.00007 0.00001 0.01807 0.01810 0.36342 D5 0.15880 0.00004 0.00004 0.00111 0.00113 0.15993 D6 -2.99616 -0.00019 0.00004 -0.01481 -0.01475 -3.01091 D7 0.01560 0.00007 0.00000 0.01191 0.01190 0.02750 D8 -2.69066 0.00059 0.00019 0.03413 0.03435 -2.65631 D9 2.70134 -0.00007 -0.00004 0.01395 0.01401 2.71535 D10 2.68880 0.00007 -0.00004 0.00317 0.00310 2.69190 D11 -0.01746 0.00059 0.00015 0.02539 0.02555 0.00809 D12 -0.90864 -0.00007 -0.00008 0.00520 0.00520 -0.90344 D13 0.07892 -0.00005 0.00002 -0.01129 -0.01126 0.06766 D14 -3.07821 0.00011 -0.00013 0.00425 0.00410 -3.07410 D15 2.82023 -0.00076 -0.00016 -0.03079 -0.03091 2.78932 D16 -0.33690 -0.00061 -0.00031 -0.01525 -0.01555 -0.35245 D17 -2.20672 0.00028 0.00017 0.00364 0.00389 -2.20284 D18 0.91934 0.00044 0.00002 0.01918 0.01925 0.93859 D19 -1.31487 0.00142 -0.00005 -0.00317 -0.00316 -1.31803 D20 1.01958 0.00114 -0.00017 -0.01620 -0.01643 1.00314 D21 -0.14941 -0.00001 -0.00004 0.00589 0.00588 -0.14353 D22 3.00601 -0.00015 0.00010 -0.00794 -0.00779 2.99821 D23 2.17782 0.00010 0.00005 0.00137 0.00142 2.17924 D24 0.12585 0.00016 0.00004 0.00232 0.00235 0.12820 D25 -2.04386 0.00012 0.00004 0.00043 0.00048 -2.04338 D26 0.12456 -0.00004 0.00007 0.00450 0.00457 0.12912 D27 -1.92741 0.00002 0.00005 0.00545 0.00550 -1.92191 D28 2.18606 -0.00002 0.00005 0.00356 0.00363 2.18969 D29 -1.94934 -0.00025 0.00009 0.00521 0.00532 -1.94402 D30 2.28187 -0.00019 0.00008 0.00616 0.00625 2.28813 D31 0.11216 -0.00023 0.00008 0.00427 0.00438 0.11654 D32 1.48761 0.00008 0.00009 0.00281 0.00292 1.49053 D33 1.66685 -0.00079 0.00007 0.00345 0.00343 1.67028 D34 -2.72669 0.00040 0.00008 -0.00089 -0.00077 -2.72746 D35 -2.54745 -0.00047 0.00006 -0.00025 -0.00026 -2.54771 D36 -0.68248 0.00023 0.00008 -0.00291 -0.00279 -0.68528 D37 -0.50324 -0.00064 0.00007 -0.00227 -0.00228 -0.50553 D38 -3.04852 -0.00044 -0.00009 -0.01941 -0.01949 -3.06800 D39 0.51257 -0.00018 -0.00001 -0.01041 -0.01040 0.50217 D40 -0.90317 0.00041 -0.00011 -0.01116 -0.01129 -0.91446 D41 2.65792 0.00068 -0.00004 -0.00215 -0.00221 2.65572 D42 1.14358 -0.00032 -0.00008 -0.01575 -0.01584 1.12774 D43 -1.57851 -0.00005 -0.00001 -0.00675 -0.00676 -1.58527 D44 2.91525 0.00004 -0.00004 0.00306 0.00302 2.91827 D45 -0.67697 0.00001 -0.00007 -0.00619 -0.00626 -0.68323 D46 -1.28303 0.00002 -0.00006 -0.00129 -0.00135 -1.28438 D47 1.40794 -0.00001 -0.00010 -0.01054 -0.01063 1.39730 D48 0.74397 0.00002 -0.00003 0.00120 0.00118 0.74514 D49 -2.84825 -0.00001 -0.00007 -0.00805 -0.00811 -2.85636 D50 -2.73927 -0.00014 0.00007 0.00905 0.00911 -2.73015 D51 0.63491 0.00014 0.00000 0.01397 0.01397 0.64888 D52 -0.05829 -0.00016 0.00004 0.00035 0.00040 -0.05789 D53 -2.96730 0.00012 -0.00003 0.00527 0.00525 -2.96204 D54 0.00728 0.00021 0.00000 0.00815 0.00816 0.01544 D55 -2.87411 -0.00028 0.00000 -0.01440 -0.01441 -2.88852 D56 2.91731 -0.00010 0.00006 0.00291 0.00298 2.92028 D57 0.03592 -0.00059 0.00007 -0.01964 -0.01960 0.01633 D58 2.77266 -0.00013 -0.00006 -0.00449 -0.00454 2.76812 D59 0.06152 0.00006 0.00001 0.00381 0.00381 0.06533 D60 -0.62938 0.00039 -0.00006 0.01853 0.01846 -0.61092 D61 2.94266 0.00058 0.00000 0.02682 0.02681 2.96947 Item Value Threshold Converged? Maximum Force 0.002056 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.042754 0.001800 NO RMS Displacement 0.012624 0.001200 NO Predicted change in Energy=-8.627314D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272186 -0.305509 -0.237278 2 6 0 0.556467 0.969731 -0.008718 3 6 0 -0.801048 0.701135 -0.002724 4 6 0 -0.977395 -0.757233 -0.189144 5 8 0 0.303140 -1.306371 -0.209089 6 1 0 1.012341 1.894463 -0.278731 7 1 0 -1.587421 1.370280 -0.271365 8 8 0 2.431274 -0.541389 -0.388920 9 8 0 -1.959554 -1.422114 -0.307623 10 6 0 -1.073876 2.232927 2.279908 11 6 0 0.470775 2.431712 2.362104 12 1 0 -1.483324 2.838744 1.484142 13 1 0 -1.520208 2.571545 3.208509 14 1 0 0.731290 2.734988 3.370635 15 1 0 0.793613 3.222923 1.699257 16 1 0 2.286338 1.238142 1.905009 17 1 0 1.384959 -0.875242 2.729531 18 1 0 -1.045113 -1.203210 2.774914 19 1 0 -2.505612 0.566915 1.960304 20 6 0 1.230341 1.149521 2.077803 21 6 0 0.730839 -0.040453 2.573349 22 6 0 -0.641122 -0.227089 2.591001 23 6 0 -1.457994 0.772629 2.095683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480111 0.000000 3 C 2.316602 1.383844 0.000000 4 C 2.294992 2.316828 1.480773 0.000000 5 O 1.393403 2.298904 2.300412 1.393456 0.000000 6 H 2.215651 1.065766 2.188284 3.316409 3.279199 7 H 3.314631 2.196742 1.066914 2.214769 3.277583 8 O 1.192527 2.437815 3.484382 3.421334 2.268588 9 O 3.419927 3.484339 2.437885 1.191947 2.267793 10 C 4.275966 3.080826 2.762468 3.878993 4.540694 11 C 3.858941 2.786669 3.194501 4.333062 4.540087 12 H 4.521333 3.143659 2.691774 3.998363 4.820837 13 H 5.286620 4.150774 3.785187 4.787426 5.481131 14 H 4.749129 3.816637 4.226602 5.271361 5.415747 15 H 4.053275 2.837304 3.434982 4.748071 4.939317 16 H 2.828561 2.593617 3.668756 4.361073 3.857076 17 H 3.023123 3.404163 3.837812 3.756768 3.160964 18 H 3.905003 3.877542 3.376591 2.998186 3.276080 19 H 4.456708 3.662735 2.603273 2.951092 4.013048 20 C 2.734678 2.200000 2.942139 3.694436 3.481520 21 C 2.874533 2.778119 3.087520 3.326140 3.086655 22 C 3.415562 3.102440 2.759453 2.850147 3.145947 23 C 3.749530 2.919829 2.200000 2.791395 3.568726 6 7 8 9 10 6 H 0.000000 7 H 2.652090 0.000000 8 O 2.821150 4.451765 0.000000 9 O 4.453388 2.817314 4.479024 0.000000 10 C 3.318658 2.741694 5.206299 4.564982 0.000000 11 C 2.748807 3.506845 4.500114 5.280710 1.559556 12 H 3.198083 2.291076 5.500705 4.646733 1.080697 13 H 4.362692 3.681994 6.184340 5.339055 1.084515 14 H 3.755442 4.528026 5.268667 6.168607 2.168035 15 H 2.392716 3.603465 4.605700 5.760543 2.191976 16 H 2.612001 4.445230 2.906863 5.477253 3.524370 17 H 4.106062 4.783595 3.306202 4.550729 3.988576 18 H 4.811802 4.024521 4.746907 3.222756 3.471728 19 H 4.376260 2.543387 5.578534 3.065601 2.219822 20 C 2.481072 3.675202 3.222754 4.741201 2.554218 21 C 3.457962 3.931526 3.452167 4.176984 2.917423 22 C 3.933228 3.411775 4.291659 3.401230 2.517089 23 C 3.605399 2.444761 4.798573 3.293074 1.521169 11 12 13 14 15 11 C 0.000000 12 H 2.180595 0.000000 13 H 2.167940 1.745335 0.000000 14 H 1.084887 2.911037 2.263237 0.000000 15 H 1.081483 2.319119 2.838291 1.742259 0.000000 16 H 2.220319 4.116966 4.238734 2.608981 2.491971 17 H 3.450605 4.855073 4.533183 3.724521 4.266862 18 H 3.959922 4.265620 3.829163 4.361181 4.912088 19 H 3.535220 2.536338 2.558823 4.143321 4.243513 20 C 1.517162 3.251137 3.296387 2.105748 2.152447 21 C 2.494766 3.791922 3.506162 2.887687 3.378994 22 C 2.891009 3.366568 2.997742 3.356374 3.841387 23 C 2.558062 2.154868 2.116211 3.204578 3.351242 16 17 18 19 20 16 H 0.000000 17 H 2.441047 0.000000 18 H 4.220841 2.452523 0.000000 19 H 4.839048 4.219960 2.435157 0.000000 20 C 1.073705 2.132678 3.346490 3.782932 0.000000 21 C 2.121570 1.071978 2.132285 3.349527 1.382427 22 C 3.344774 2.131736 1.072308 2.122391 2.379244 23 C 3.777973 3.346584 2.129734 1.076173 2.714684 21 22 23 21 C 0.000000 22 C 1.384710 0.000000 23 C 2.383329 1.382771 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446985 1.161625 -0.230366 2 6 0 0.323577 0.688018 -1.069640 3 6 0 0.351201 -0.695530 -1.077053 4 6 0 1.469993 -1.133173 -0.211337 5 8 0 2.007350 0.024478 0.347958 6 1 0 -0.069187 1.312287 -1.838979 7 1 0 -0.006586 -1.339044 -1.849182 8 8 0 1.848938 2.260560 -0.000375 9 8 0 1.902231 -2.218062 0.027252 10 6 0 -2.368956 -0.732623 -0.596846 11 6 0 -2.390442 0.819988 -0.451407 12 1 0 -2.263332 -1.005626 -1.637143 13 1 0 -3.317264 -1.129626 -0.251485 14 1 0 -3.291797 1.109273 0.078549 15 1 0 -2.425072 1.297729 -1.421031 16 1 0 -1.035641 2.394503 0.332961 17 1 0 -0.270601 1.101198 2.256704 18 1 0 -0.351307 -1.348110 2.160538 19 1 0 -1.153433 -2.439125 0.136613 20 6 0 -1.217405 1.336647 0.360275 21 6 0 -0.808118 0.615627 1.466493 22 6 0 -0.846964 -0.767288 1.407667 23 6 0 -1.273859 -1.374835 0.241175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2380359 0.8929388 0.6715779 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.3783451110 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.97D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002686 0.000671 0.000060 Ang= -0.32 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610429245 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001365540 -0.000251771 0.002342285 2 6 0.000842734 0.000238764 0.005594979 3 6 -0.002060270 0.000722298 0.009813020 4 6 -0.000164226 -0.000040803 -0.002525127 5 8 -0.000339291 -0.000303739 0.000070762 6 1 0.000230144 0.000247105 0.000160677 7 1 0.001284389 -0.000080286 -0.000379832 8 8 -0.000686016 0.000175820 -0.000837453 9 8 -0.000064834 -0.000036399 0.000808970 10 6 0.001848025 -0.000264296 -0.000359983 11 6 -0.000195307 -0.000076219 0.000122177 12 1 -0.002653746 0.000009308 0.000666273 13 1 -0.000364275 0.000153282 -0.000291471 14 1 0.000417035 0.000077349 -0.000071711 15 1 -0.000087542 0.000005137 -0.000028104 16 1 0.000067162 0.000157315 -0.000179078 17 1 -0.000035376 -0.000171865 -0.000253703 18 1 0.000030405 0.000059322 -0.000196300 19 1 0.001596744 0.000348366 -0.000191613 20 6 -0.003101398 -0.001580244 -0.006151361 21 6 0.000763687 0.000163793 -0.001068788 22 6 -0.000893349 0.000835517 0.001319219 23 6 0.002199765 -0.000387753 -0.008363839 ------------------------------------------------------------------- Cartesian Forces: Max 0.009813020 RMS 0.002068943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007757256 RMS 0.001049841 Search for a local minimum. Step number 29 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 24 25 26 27 28 29 DE= -1.04D-05 DEPred=-8.63D-05 R= 1.21D-01 Trust test= 1.21D-01 RLast= 1.11D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 1 1 0 1 1 1 1 1 1 1 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00479 0.00635 0.01010 0.01288 0.01660 Eigenvalues --- 0.01721 0.02174 0.02245 0.02586 0.02795 Eigenvalues --- 0.03046 0.03169 0.03877 0.04291 0.04898 Eigenvalues --- 0.05118 0.05623 0.06502 0.06921 0.09040 Eigenvalues --- 0.09484 0.09758 0.10899 0.12860 0.13769 Eigenvalues --- 0.14218 0.14498 0.15504 0.15720 0.18525 Eigenvalues --- 0.19520 0.21644 0.24549 0.24967 0.25027 Eigenvalues --- 0.26064 0.28358 0.28884 0.30557 0.32608 Eigenvalues --- 0.33277 0.33776 0.34067 0.34404 0.35027 Eigenvalues --- 0.35085 0.35193 0.36030 0.36551 0.37982 Eigenvalues --- 0.39948 0.43405 0.44300 0.45536 0.47772 Eigenvalues --- 0.52362 0.55923 0.63666 1.04477 1.06791 Eigenvalues --- 3.015571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 RFO step: Lambda=-3.97555142D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.53581 0.53718 -0.07300 Iteration 1 RMS(Cart)= 0.00424865 RMS(Int)= 0.00001723 Iteration 2 RMS(Cart)= 0.00001985 RMS(Int)= 0.00000879 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000879 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79701 0.00026 0.00038 0.00038 0.00076 2.79776 R2 2.63315 0.00030 0.00033 0.00028 0.00060 2.63375 R3 2.25355 -0.00060 -0.00050 0.00016 -0.00034 2.25321 R4 2.61509 -0.00089 -0.00197 -0.00030 -0.00227 2.61281 R5 2.01401 0.00027 0.00043 0.00011 0.00053 2.01454 R6 4.15740 -0.00762 0.00000 0.00000 0.00000 4.15740 R7 2.79826 0.00039 -0.00059 0.00073 0.00014 2.79840 R8 2.01618 -0.00054 -0.00006 -0.00022 -0.00028 2.01590 R9 5.08672 -0.00011 -0.00424 -0.00667 -0.01093 5.07579 R10 4.15740 -0.00776 0.00000 0.00000 0.00000 4.15740 R11 2.63325 -0.00005 0.00020 0.00002 0.00022 2.63347 R12 2.25245 -0.00001 0.00023 -0.00029 -0.00006 2.25239 R13 4.32951 0.00000 -0.02079 0.00174 -0.01902 4.31048 R14 2.94713 0.00005 0.00093 -0.00056 0.00036 2.94750 R15 2.04222 -0.00005 -0.00157 0.00266 0.00109 2.04331 R16 2.04944 -0.00005 -0.00028 0.00018 -0.00010 2.04934 R17 2.87459 -0.00072 0.00016 -0.00101 -0.00085 2.87374 R18 2.05014 0.00006 0.00017 -0.00008 0.00010 2.05024 R19 2.04371 -0.00001 0.00020 -0.00016 0.00004 2.04375 R20 2.86702 0.00024 0.00134 -0.00029 0.00105 2.86807 R21 2.02901 0.00011 0.00017 0.00011 0.00028 2.02929 R22 2.02575 0.00008 0.00016 0.00001 0.00017 2.02591 R23 2.02637 -0.00010 0.00009 -0.00015 -0.00006 2.02631 R24 2.03367 -0.00160 -0.00429 0.00194 -0.00235 2.03132 R25 2.61241 -0.00090 -0.00083 -0.00079 -0.00163 2.61078 R26 2.61672 0.00002 0.00129 0.00005 0.00135 2.61807 R27 2.61306 -0.00057 -0.00157 0.00099 -0.00057 2.61249 A1 1.85401 -0.00013 0.00017 -0.00051 -0.00034 1.85367 A2 2.29169 0.00012 -0.00020 0.00051 0.00031 2.29200 A3 2.13702 0.00003 0.00020 0.00012 0.00031 2.13733 A4 1.88367 0.00031 -0.00036 0.00093 0.00058 1.88425 A5 2.09625 -0.00001 0.00092 -0.00033 0.00059 2.09684 A6 2.20075 -0.00010 0.00105 0.00109 0.00213 2.20289 A7 1.88330 -0.00007 0.00106 -0.00071 0.00035 1.88365 A8 2.21456 -0.00063 0.00018 -0.00049 -0.00030 2.21426 A9 1.66785 0.00040 0.00479 -0.00006 0.00470 1.67256 A10 2.09233 0.00044 0.00216 -0.00274 -0.00054 2.09179 A11 2.53477 -0.00038 -0.00494 0.00371 -0.00124 2.53353 A12 1.85509 0.00010 -0.00050 0.00022 -0.00027 1.85482 A13 2.29163 -0.00013 0.00018 -0.00035 -0.00019 2.29145 A14 2.13646 0.00003 0.00026 0.00013 0.00037 2.13683 A15 1.93512 -0.00019 -0.00052 0.00017 -0.00035 1.93478 A16 1.92049 0.00081 -0.00334 0.00598 0.00264 1.92313 A17 1.89937 0.00018 0.00208 0.00172 0.00379 1.90316 A18 1.95935 -0.00036 -0.00089 -0.00125 -0.00214 1.95721 A19 1.87500 -0.00031 0.00163 -0.00375 -0.00213 1.87287 A20 1.93189 -0.00065 0.00130 -0.00392 -0.00261 1.92928 A21 1.87497 0.00033 -0.00056 0.00104 0.00048 1.87545 A22 1.89913 0.00046 0.00202 0.00090 0.00292 1.90205 A23 1.93543 -0.00008 -0.00022 -0.00110 -0.00132 1.93411 A24 1.95872 -0.00030 -0.00069 0.00025 -0.00044 1.95828 A25 1.86875 -0.00012 -0.00046 0.00022 -0.00024 1.86852 A26 1.86526 -0.00002 -0.00045 0.00060 0.00015 1.86541 A27 1.93263 0.00007 -0.00015 -0.00077 -0.00092 1.93171 A28 1.43592 -0.00156 0.00163 0.00168 0.00331 1.43924 A29 1.79479 -0.00126 0.00144 0.00292 0.00437 1.79916 A30 2.04069 -0.00036 -0.00057 -0.00006 -0.00063 2.04006 A31 2.07077 0.00061 0.00168 0.00042 0.00210 2.07288 A32 2.07613 -0.00011 0.00057 0.00031 0.00089 2.07702 A33 2.09679 0.00030 0.00076 0.00011 0.00087 2.09766 A34 2.09181 0.00015 -0.00034 0.00071 0.00037 2.09218 A35 2.06984 -0.00045 0.00020 -0.00138 -0.00117 2.06867 A36 2.09227 0.00001 -0.00098 -0.00017 -0.00116 2.09111 A37 2.09094 -0.00004 0.00027 -0.00139 -0.00113 2.08981 A38 2.07521 -0.00007 -0.00165 0.00001 -0.00163 2.07358 A39 2.03147 -0.00035 -0.00021 0.00016 -0.00006 2.03141 A40 2.09612 0.00056 0.00022 0.00087 0.00110 2.09722 A41 2.07366 -0.00022 0.00128 -0.00106 0.00022 2.07387 D1 -0.11284 0.00049 0.00363 0.00260 0.00622 -0.10661 D2 -2.81104 0.00010 0.00009 -0.00114 -0.00105 -2.81209 D3 3.06162 -0.00034 -0.00473 -0.00122 -0.00596 3.05566 D4 0.36342 -0.00073 -0.00827 -0.00496 -0.01323 0.35018 D5 0.15993 -0.00020 -0.00016 -0.00104 -0.00120 0.15873 D6 -3.01091 0.00054 0.00727 0.00237 0.00964 -3.00127 D7 0.02750 -0.00060 -0.00552 -0.00309 -0.00860 0.01890 D8 -2.65631 -0.00015 -0.01410 0.00676 -0.00737 -2.66368 D9 2.71535 -0.00079 -0.00687 0.00132 -0.00556 2.70979 D10 2.69190 -0.00014 -0.00179 0.00047 -0.00130 2.69059 D11 0.00809 0.00031 -0.01038 0.01032 -0.00007 0.00802 D12 -0.90344 -0.00034 -0.00314 0.00489 0.00174 -0.90170 D13 0.06766 0.00051 0.00543 0.00250 0.00794 0.07559 D14 -3.07410 -0.00005 -0.00315 -0.00371 -0.00685 -3.08095 D15 2.78932 -0.00022 0.01275 -0.00588 0.00685 2.79617 D16 -0.35245 -0.00078 0.00417 -0.01209 -0.00793 -0.36038 D17 -2.20284 0.00030 -0.00019 -0.00189 -0.00209 -2.20492 D18 0.93859 -0.00026 -0.00876 -0.00810 -0.01687 0.92172 D19 -1.31803 0.00100 0.00101 0.00043 0.00142 -1.31661 D20 1.00314 0.00112 0.00594 0.00415 0.01011 1.01325 D21 -0.14353 -0.00018 -0.00309 -0.00088 -0.00398 -0.14751 D22 2.99821 0.00032 0.00455 0.00465 0.00918 3.00740 D23 2.17924 0.00030 -0.00021 0.00482 0.00461 2.18385 D24 0.12820 0.00021 -0.00075 0.00464 0.00390 0.13210 D25 -2.04338 0.00039 0.00012 0.00630 0.00642 -2.03696 D26 0.12912 0.00010 -0.00148 0.00491 0.00342 0.13255 D27 -1.92191 0.00001 -0.00202 0.00473 0.00271 -1.91921 D28 2.18969 0.00019 -0.00115 0.00639 0.00523 2.19492 D29 -1.94402 -0.00021 -0.00159 0.00326 0.00166 -1.94236 D30 2.28813 -0.00030 -0.00214 0.00308 0.00094 2.28907 D31 0.11654 -0.00011 -0.00127 0.00474 0.00347 0.12001 D32 1.49053 0.00027 -0.00051 -0.00209 -0.00261 1.48792 D33 1.67028 -0.00061 -0.00090 -0.00259 -0.00347 1.66682 D34 -2.72746 0.00075 0.00109 0.00109 0.00216 -2.72530 D35 -2.54771 -0.00012 0.00070 0.00059 0.00130 -2.54641 D36 -0.68528 0.00061 0.00209 -0.00199 0.00009 -0.68519 D37 -0.50553 -0.00026 0.00169 -0.00249 -0.00077 -0.50630 D38 -3.06800 0.00014 0.00821 -0.00301 0.00519 -3.06281 D39 0.50217 0.00022 0.00470 -0.00265 0.00204 0.50421 D40 -0.91446 0.00046 0.00419 0.00096 0.00516 -0.90930 D41 2.65572 0.00053 0.00068 0.00132 0.00201 2.65772 D42 1.12774 -0.00008 0.00654 -0.00506 0.00147 1.12921 D43 -1.58527 0.00000 0.00302 -0.00470 -0.00168 -1.58695 D44 2.91827 -0.00034 -0.00179 -0.00571 -0.00749 2.91078 D45 -0.68323 -0.00004 0.00219 -0.00411 -0.00192 -0.68515 D46 -1.28438 0.00004 0.00000 -0.00407 -0.00407 -1.28845 D47 1.39730 0.00034 0.00398 -0.00248 0.00150 1.39881 D48 0.74514 -0.00007 -0.00088 -0.00387 -0.00475 0.74039 D49 -2.85636 0.00022 0.00310 -0.00228 0.00083 -2.85554 D50 -2.73015 -0.00025 -0.00355 -0.00337 -0.00692 -2.73708 D51 0.64888 -0.00023 -0.00647 -0.00080 -0.00727 0.64161 D52 -0.05789 -0.00001 0.00023 -0.00185 -0.00162 -0.05951 D53 -2.96204 0.00001 -0.00269 0.00072 -0.00197 -2.96401 D54 0.01544 -0.00011 -0.00383 -0.00149 -0.00532 0.01012 D55 -2.88852 0.00040 0.00668 0.00596 0.01264 -2.87588 D56 2.92028 -0.00011 -0.00077 -0.00413 -0.00491 2.91537 D57 0.01633 0.00039 0.00974 0.00331 0.01305 0.02938 D58 2.76812 0.00000 0.00152 0.00535 0.00685 2.77497 D59 0.06533 0.00010 -0.00172 0.00541 0.00368 0.06901 D60 -0.61092 -0.00050 -0.00918 -0.00192 -0.01110 -0.62202 D61 2.96947 -0.00040 -0.01241 -0.00186 -0.01427 2.95520 Item Value Threshold Converged? Maximum Force 0.001597 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.021395 0.001800 NO RMS Displacement 0.004250 0.001200 NO Predicted change in Energy=-5.806369D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272425 -0.308086 -0.230787 2 6 0 0.557819 0.969545 -0.009632 3 6 0 -0.798927 0.703322 -0.001511 4 6 0 -0.978501 -0.754325 -0.191062 5 8 0 0.300766 -1.306906 -0.204432 6 1 0 1.016841 1.893208 -0.279088 7 1 0 -1.584399 1.374164 -0.267956 8 8 0 2.430409 -0.545731 -0.386623 9 8 0 -1.962487 -1.417582 -0.302972 10 6 0 -1.075515 2.232897 2.280073 11 6 0 0.469164 2.432108 2.364310 12 1 0 -1.486359 2.834819 1.481295 13 1 0 -1.527145 2.573114 3.205463 14 1 0 0.731404 2.735072 3.372543 15 1 0 0.791348 3.223497 1.701319 16 1 0 2.284242 1.240573 1.899047 17 1 0 1.387168 -0.877790 2.718209 18 1 0 -1.042944 -1.203760 2.773622 19 1 0 -2.500962 0.564391 1.955315 20 6 0 1.229215 1.150079 2.077623 21 6 0 0.732983 -0.041414 2.570397 22 6 0 -0.639832 -0.226074 2.596393 23 6 0 -1.455817 0.771925 2.097010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480511 0.000000 3 C 2.316465 1.382642 0.000000 4 C 2.295076 2.316231 1.480848 0.000000 5 O 1.393721 2.299186 2.300330 1.393574 0.000000 6 H 2.216607 1.066049 2.188582 3.316409 3.280102 7 H 3.315537 2.195346 1.066766 2.214383 3.278112 8 O 1.192346 2.438192 3.483827 3.420881 2.268912 9 O 3.420650 3.483729 2.437823 1.191915 2.268099 10 C 4.274791 3.083275 2.760748 3.878069 4.538406 11 C 3.858551 2.789722 3.192783 4.333477 4.539496 12 H 4.518845 3.143369 2.685992 3.992074 4.815535 13 H 5.286465 4.153954 3.783002 4.786360 5.479343 14 H 4.747368 3.819205 4.225419 5.272472 5.414591 15 H 4.054201 2.839398 3.432183 4.747267 4.939343 16 H 2.821048 2.587866 3.661514 4.358173 3.853369 17 H 3.005713 3.397291 3.830900 3.751732 3.147418 18 H 3.897388 3.877138 3.376072 2.999249 3.268792 19 H 4.447325 3.658047 2.597189 2.943439 4.001992 20 C 2.730727 2.200000 2.938664 3.694279 3.479450 21 C 2.865091 2.776557 3.084816 3.326121 3.080253 22 C 3.414147 3.107288 2.763728 2.857211 3.146036 23 C 3.745446 2.920911 2.200000 2.791514 3.564234 6 7 8 9 10 6 H 0.000000 7 H 2.652542 0.000000 8 O 2.821021 4.451827 0.000000 9 O 4.454019 2.817449 4.479359 0.000000 10 C 3.323048 2.736574 5.208027 4.559039 0.000000 11 C 2.752802 3.502169 4.503514 5.277066 1.559748 12 H 3.201810 2.281010 5.500755 4.636078 1.081272 13 H 4.367635 3.674969 6.188094 5.331443 1.084464 14 H 3.758274 4.524186 5.270827 6.165306 2.170398 15 H 2.396357 3.597534 4.610108 5.756770 2.191214 16 H 2.603173 4.436230 2.904572 5.472603 3.523897 17 H 4.098702 4.776891 3.292203 4.543028 3.991634 18 H 4.811752 4.023687 4.741765 3.218184 3.472069 19 H 4.374157 2.537470 5.570948 3.052545 2.218396 20 C 2.480209 3.669929 3.223531 4.737834 2.554459 21 C 3.455851 3.928151 3.446674 4.173206 2.920179 22 C 3.937552 3.414303 4.292662 3.402268 2.517224 23 C 3.607930 2.443827 4.796604 3.287943 1.520717 11 12 13 14 15 11 C 0.000000 12 H 2.183108 0.000000 13 H 2.170868 1.744393 0.000000 14 H 1.084939 2.916375 2.270505 0.000000 15 H 1.081506 2.321083 2.839165 1.742167 0.000000 16 H 2.220525 4.115041 4.243708 2.610751 2.489943 17 H 3.453028 4.854954 4.543058 3.729739 4.267273 18 H 3.958982 4.263431 3.832195 4.361355 4.910709 19 H 3.532321 2.531592 2.558546 4.143500 4.239654 20 C 1.517717 3.250891 3.300692 2.106380 2.152300 21 C 2.496074 3.792669 3.513865 2.890038 3.379105 22 C 2.889579 3.365875 2.998957 3.354264 3.840439 23 C 2.556014 2.153037 2.116137 3.203884 3.349108 16 17 18 19 20 16 H 0.000000 17 H 2.441972 0.000000 18 H 4.220167 2.452503 0.000000 19 H 4.833070 4.216568 2.433475 0.000000 20 C 1.073853 2.132498 3.344798 3.777857 0.000000 21 C 2.121463 1.072068 2.132197 3.347197 1.381567 22 C 3.344780 2.132674 1.072278 2.121231 2.378288 23 C 3.774501 3.345147 2.128755 1.074931 2.711599 21 22 23 21 C 0.000000 22 C 1.385423 0.000000 23 C 2.382533 1.382468 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446653 1.159254 -0.227642 2 6 0 0.325698 0.687700 -1.072041 3 6 0 0.348392 -0.694745 -1.077655 4 6 0 1.468675 -1.135684 -0.215420 5 8 0 2.005569 0.019989 0.348681 6 1 0 -0.066156 1.314333 -1.840313 7 1 0 -0.013527 -1.337675 -1.848138 8 8 0 1.854357 2.256636 -0.001332 9 8 0 1.893626 -2.222458 0.027480 10 6 0 -2.369571 -0.731614 -0.594909 11 6 0 -2.390606 0.821286 -0.450436 12 1 0 -2.260483 -1.008201 -1.634499 13 1 0 -3.317541 -1.131720 -0.252371 14 1 0 -3.290514 1.114145 0.080122 15 1 0 -2.425481 1.297146 -1.421001 16 1 0 -1.028672 2.395110 0.323480 17 1 0 -0.256037 1.106823 2.248727 18 1 0 -0.348661 -1.342380 2.161566 19 1 0 -1.149614 -2.432920 0.138945 20 6 0 -1.214564 1.338029 0.357876 21 6 0 -0.801937 0.620956 1.464345 22 6 0 -0.850114 -0.762629 1.411756 23 6 0 -1.274582 -1.370553 0.244934 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2381097 0.8936119 0.6721070 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5479400391 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.97D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000460 -0.000256 0.000929 Ang= 0.12 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610488164 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000524125 0.000053664 0.000186166 2 6 0.001498574 0.000190104 0.006254953 3 6 -0.002537048 0.000490963 0.008435096 4 6 -0.000172977 -0.000204548 0.000037615 5 8 -0.000184881 -0.000156388 -0.000122451 6 1 0.000095779 0.000041016 0.000268721 7 1 0.001248146 -0.000015290 -0.000468087 8 8 -0.000361039 0.000085988 -0.000064705 9 8 -0.000018505 -0.000013189 -0.000084957 10 6 0.001572310 -0.000307393 -0.000803390 11 6 -0.000249801 -0.000109804 -0.000207948 12 1 -0.002086552 0.000046814 0.000921536 13 1 0.000038445 0.000130777 -0.000041367 14 1 0.000109727 -0.000023196 -0.000039429 15 1 0.000012058 0.000021995 0.000019892 16 1 0.000007227 0.000103517 0.000087325 17 1 -0.000070132 -0.000031768 -0.000039201 18 1 -0.000014806 0.000086695 0.000198797 19 1 0.000616880 0.000180217 0.000079653 20 6 -0.002208685 -0.001082076 -0.006159954 21 6 0.000414080 0.000551163 -0.000103609 22 6 -0.000509175 0.000181385 -0.000713711 23 6 0.002276249 -0.000220645 -0.007640946 ------------------------------------------------------------------- Cartesian Forces: Max 0.008435096 RMS 0.001863697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007731563 RMS 0.000979140 Search for a local minimum. Step number 30 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 24 25 26 27 28 29 30 DE= -5.89D-05 DEPred=-5.81D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-02 DXNew= 5.0454D+00 1.6591D-01 Trust test= 1.01D+00 RLast= 5.53D-02 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 0 1 1 0 1 1 1 1 1 1 1 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00593 0.00788 0.01098 0.01281 0.01624 Eigenvalues --- 0.01725 0.02185 0.02254 0.02555 0.02712 Eigenvalues --- 0.03053 0.03210 0.04248 0.04439 0.04985 Eigenvalues --- 0.05369 0.05659 0.06367 0.06900 0.08867 Eigenvalues --- 0.09445 0.09673 0.10751 0.12507 0.13829 Eigenvalues --- 0.14200 0.14403 0.15462 0.15716 0.18514 Eigenvalues --- 0.19467 0.21693 0.24546 0.24959 0.25030 Eigenvalues --- 0.26147 0.28382 0.28793 0.30567 0.32659 Eigenvalues --- 0.33308 0.33787 0.34050 0.34409 0.35037 Eigenvalues --- 0.35076 0.35213 0.36184 0.36603 0.38184 Eigenvalues --- 0.40467 0.43298 0.44544 0.45552 0.48009 Eigenvalues --- 0.51792 0.54004 0.63719 1.04552 1.06843 Eigenvalues --- 2.900721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 RFO step: Lambda=-1.20055376D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00217 -0.02153 0.00520 0.01415 Iteration 1 RMS(Cart)= 0.00200437 RMS(Int)= 0.00000409 Iteration 2 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79776 0.00003 0.00003 -0.00006 -0.00003 2.79773 R2 2.63375 0.00015 0.00003 0.00049 0.00052 2.63427 R3 2.25321 -0.00036 -0.00003 -0.00027 -0.00030 2.25291 R4 2.61281 -0.00051 -0.00013 -0.00070 -0.00083 2.61198 R5 2.01454 0.00001 0.00002 -0.00018 -0.00016 2.01438 R6 4.15740 -0.00705 0.00000 0.00000 0.00000 4.15740 R7 2.79840 0.00029 -0.00001 0.00096 0.00095 2.79934 R8 2.01590 -0.00049 0.00001 -0.00023 -0.00023 2.01567 R9 5.07579 0.00001 -0.00046 -0.00277 -0.00323 5.07256 R10 4.15740 -0.00773 0.00000 0.00000 0.00000 4.15740 R11 2.63347 -0.00011 0.00001 -0.00006 -0.00005 2.63343 R12 2.25239 0.00003 0.00001 -0.00003 -0.00001 2.25238 R13 4.31048 -0.00001 -0.00204 -0.00168 -0.00371 4.30677 R14 2.94750 -0.00006 0.00004 -0.00074 -0.00069 2.94680 R15 2.04331 -0.00043 -0.00003 0.00063 0.00061 2.04391 R16 2.04934 -0.00001 -0.00003 0.00005 0.00002 2.04936 R17 2.87374 -0.00049 0.00000 -0.00110 -0.00110 2.87264 R18 2.05024 -0.00002 0.00002 -0.00012 -0.00011 2.05013 R19 2.04375 0.00001 0.00001 -0.00003 -0.00003 2.04372 R20 2.86807 -0.00009 0.00005 0.00016 0.00021 2.86828 R21 2.02929 0.00000 0.00001 -0.00003 -0.00002 2.02927 R22 2.02591 -0.00002 0.00000 -0.00005 -0.00005 2.02587 R23 2.02631 -0.00004 0.00000 -0.00022 -0.00021 2.02610 R24 2.03132 -0.00065 -0.00017 -0.00141 -0.00158 2.02974 R25 2.61078 -0.00061 -0.00011 -0.00100 -0.00111 2.60967 R26 2.61807 0.00022 0.00013 0.00057 0.00070 2.61877 R27 2.61249 -0.00048 -0.00011 -0.00196 -0.00206 2.61042 A1 1.85367 0.00000 0.00001 -0.00007 -0.00006 1.85361 A2 2.29200 0.00000 -0.00002 0.00014 0.00012 2.29212 A3 2.13733 0.00000 0.00001 -0.00002 -0.00001 2.13732 A4 1.88425 0.00013 -0.00002 0.00050 0.00049 1.88474 A5 2.09684 -0.00006 0.00003 -0.00020 -0.00017 2.09667 A6 2.20289 0.00000 0.00010 0.00112 0.00122 2.20411 A7 1.88365 -0.00004 0.00007 -0.00020 -0.00013 1.88352 A8 2.21426 -0.00069 0.00013 0.00132 0.00146 2.21572 A9 1.67256 0.00034 0.00037 0.00036 0.00073 1.67329 A10 2.09179 0.00058 0.00011 -0.00190 -0.00178 2.09002 A11 2.53353 -0.00049 -0.00028 0.00140 0.00113 2.53466 A12 1.85482 0.00005 -0.00003 -0.00004 -0.00007 1.85475 A13 2.29145 -0.00002 0.00001 -0.00006 -0.00005 2.29140 A14 2.13683 -0.00003 0.00002 0.00010 0.00012 2.13695 A15 1.93478 -0.00014 -0.00002 0.00000 -0.00003 1.93475 A16 1.92313 0.00051 -0.00001 0.00088 0.00086 1.92400 A17 1.90316 -0.00020 0.00007 0.00079 0.00086 1.90402 A18 1.95721 -0.00005 -0.00004 0.00034 0.00030 1.95751 A19 1.87287 -0.00006 0.00006 -0.00133 -0.00128 1.87159 A20 1.92928 -0.00052 -0.00010 -0.00101 -0.00110 1.92818 A21 1.87545 0.00032 0.00004 0.00026 0.00030 1.87575 A22 1.90205 -0.00003 0.00013 0.00015 0.00029 1.90234 A23 1.93411 0.00007 -0.00001 0.00034 0.00033 1.93444 A24 1.95828 0.00009 0.00000 0.00034 0.00033 1.95861 A25 1.86852 -0.00001 -0.00006 -0.00035 -0.00041 1.86810 A26 1.86541 -0.00008 -0.00003 -0.00100 -0.00103 1.86438 A27 1.93171 -0.00004 -0.00003 0.00043 0.00041 1.93212 A28 1.43924 -0.00150 0.00008 0.00018 0.00026 1.43950 A29 1.79916 -0.00114 0.00004 0.00054 0.00059 1.79974 A30 2.04006 -0.00010 -0.00006 -0.00097 -0.00104 2.03903 A31 2.07288 0.00002 0.00012 0.00070 0.00082 2.07370 A32 2.07702 0.00012 0.00005 0.00022 0.00026 2.07728 A33 2.09766 0.00010 0.00004 0.00046 0.00049 2.09815 A34 2.09218 -0.00001 -0.00003 -0.00006 -0.00009 2.09210 A35 2.06867 -0.00010 -0.00002 -0.00004 -0.00005 2.06862 A36 2.09111 -0.00004 -0.00007 0.00085 0.00077 2.09187 A37 2.08981 -0.00005 0.00000 0.00027 0.00027 2.09008 A38 2.07358 0.00015 -0.00004 0.00058 0.00054 2.07412 A39 2.03141 -0.00005 -0.00002 -0.00019 -0.00021 2.03120 A40 2.09722 0.00004 0.00002 0.00053 0.00055 2.09777 A41 2.07387 -0.00001 0.00012 0.00001 0.00012 2.07400 D1 -0.10661 0.00001 0.00022 0.00174 0.00196 -0.10465 D2 -2.81209 -0.00014 -0.00005 -0.00151 -0.00155 -2.81364 D3 3.05566 -0.00002 -0.00014 -0.00077 -0.00091 3.05475 D4 0.35018 -0.00017 -0.00041 -0.00402 -0.00442 0.34576 D5 0.15873 -0.00003 -0.00009 -0.00133 -0.00143 0.15730 D6 -3.00127 0.00000 0.00022 0.00090 0.00113 -3.00014 D7 0.01890 0.00000 -0.00025 -0.00148 -0.00173 0.01717 D8 -2.66368 0.00014 -0.00104 0.00091 -0.00013 -2.66380 D9 2.70979 -0.00040 -0.00021 0.00063 0.00042 2.71021 D10 2.69059 0.00015 0.00001 0.00159 0.00160 2.69219 D11 0.00802 0.00029 -0.00078 0.00398 0.00320 0.01122 D12 -0.90170 -0.00025 0.00004 0.00370 0.00374 -0.89795 D13 0.07559 0.00000 0.00020 0.00070 0.00090 0.07649 D14 -3.08095 0.00016 0.00015 0.00080 0.00095 -3.08000 D15 2.79617 -0.00051 0.00092 -0.00053 0.00040 2.79657 D16 -0.36038 -0.00035 0.00087 -0.00043 0.00045 -0.35993 D17 -2.20492 0.00008 -0.00039 -0.00207 -0.00247 -2.20739 D18 0.92172 0.00023 -0.00044 -0.00197 -0.00242 0.91930 D19 -1.31661 0.00133 0.00015 0.00211 0.00226 -1.31435 D20 1.01325 0.00121 0.00067 0.00452 0.00519 1.01845 D21 -0.14751 0.00003 -0.00005 0.00045 0.00039 -0.14711 D22 3.00740 -0.00011 -0.00001 0.00036 0.00035 3.00775 D23 2.18385 0.00019 -0.00011 -0.00053 -0.00064 2.18321 D24 0.13210 0.00019 -0.00010 -0.00040 -0.00051 0.13160 D25 -2.03696 0.00012 -0.00006 -0.00147 -0.00153 -2.03849 D26 0.13255 0.00008 -0.00020 0.00010 -0.00010 0.13245 D27 -1.91921 0.00008 -0.00020 0.00024 0.00003 -1.91917 D28 2.19492 0.00002 -0.00016 -0.00083 -0.00100 2.19393 D29 -1.94236 -0.00015 -0.00027 -0.00095 -0.00122 -1.94358 D30 2.28907 -0.00015 -0.00027 -0.00082 -0.00109 2.28798 D31 0.12001 -0.00022 -0.00023 -0.00189 -0.00211 0.11790 D32 1.48792 0.00068 -0.00023 -0.00089 -0.00112 1.48681 D33 1.66682 -0.00032 -0.00021 -0.00109 -0.00130 1.66552 D34 -2.72530 0.00068 -0.00012 -0.00023 -0.00036 -2.72566 D35 -2.54641 -0.00032 -0.00010 -0.00044 -0.00054 -2.54695 D36 -0.68519 0.00075 -0.00010 -0.00123 -0.00133 -0.68652 D37 -0.50630 -0.00025 -0.00008 -0.00144 -0.00151 -0.50781 D38 -3.06281 -0.00005 0.00055 0.00050 0.00105 -3.06177 D39 0.50421 0.00001 0.00023 -0.00037 -0.00014 0.50406 D40 -0.90930 0.00019 0.00043 0.00114 0.00157 -0.90773 D41 2.65772 0.00025 0.00011 0.00026 0.00038 2.65810 D42 1.12921 0.00002 0.00047 -0.00085 -0.00038 1.12883 D43 -1.58695 0.00008 0.00015 -0.00172 -0.00157 -1.58852 D44 2.91078 0.00010 0.00000 0.00343 0.00343 2.91421 D45 -0.68515 0.00022 0.00026 0.00335 0.00360 -0.68154 D46 -1.28845 0.00006 0.00014 0.00317 0.00331 -1.28514 D47 1.39881 0.00019 0.00039 0.00309 0.00349 1.40229 D48 0.74039 -0.00002 0.00003 0.00242 0.00245 0.74284 D49 -2.85554 0.00010 0.00029 0.00233 0.00262 -2.85292 D50 -2.73708 -0.00011 -0.00032 -0.00056 -0.00088 -2.73796 D51 0.64161 -0.00008 -0.00029 -0.00227 -0.00256 0.63905 D52 -0.05951 -0.00004 -0.00009 -0.00095 -0.00104 -0.06056 D53 -2.96401 -0.00001 -0.00006 -0.00266 -0.00272 -2.96673 D54 0.01012 0.00011 -0.00016 0.00530 0.00514 0.01526 D55 -2.87588 -0.00016 0.00031 -0.00218 -0.00187 -2.87775 D56 2.91537 0.00010 -0.00019 0.00708 0.00689 2.92227 D57 0.02938 -0.00017 0.00028 -0.00040 -0.00011 0.02927 D58 2.77497 -0.00012 0.00022 -0.00589 -0.00567 2.76930 D59 0.06901 -0.00006 -0.00008 -0.00674 -0.00682 0.06219 D60 -0.62202 0.00014 -0.00026 0.00166 0.00140 -0.62062 D61 2.95520 0.00021 -0.00056 0.00081 0.00026 2.95546 Item Value Threshold Converged? Maximum Force 0.001140 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.009426 0.001800 NO RMS Displacement 0.002006 0.001200 NO Predicted change in Energy=-8.323177D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272301 -0.307826 -0.230312 2 6 0 0.557253 0.969441 -0.008584 3 6 0 -0.799106 0.703525 -0.000822 4 6 0 -0.978842 -0.754174 -0.193702 5 8 0 0.300360 -1.306836 -0.207321 6 1 0 1.017454 1.893449 -0.274483 7 1 0 -1.585389 1.373498 -0.266579 8 8 0 2.430121 -0.545040 -0.386819 9 8 0 -1.962880 -1.416969 -0.307789 10 6 0 -1.075133 2.232104 2.280026 11 6 0 0.469195 2.431900 2.362487 12 1 0 -1.487987 2.833019 1.481093 13 1 0 -1.526843 2.573271 3.205042 14 1 0 0.732569 2.736491 3.369875 15 1 0 0.790813 3.222408 1.698194 16 1 0 2.285191 1.240965 1.902090 17 1 0 1.387291 -0.878128 2.718823 18 1 0 -1.043961 -1.202008 2.778610 19 1 0 -2.499754 0.564392 1.956595 20 6 0 1.229859 1.149539 2.078319 21 6 0 0.733492 -0.041660 2.570015 22 6 0 -0.639753 -0.225913 2.595881 23 6 0 -1.455354 0.771596 2.097917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480495 0.000000 3 C 2.316511 1.382202 0.000000 4 C 2.295259 2.316184 1.481349 0.000000 5 O 1.393994 2.299332 2.300656 1.393549 0.000000 6 H 2.216418 1.065963 2.188767 3.316871 3.280329 7 H 3.315804 2.195618 1.066645 2.213640 3.277766 8 O 1.192188 2.438103 3.483650 3.420828 2.269016 9 O 3.420907 3.483612 2.438257 1.191908 2.268145 10 C 4.273580 3.081679 2.759531 3.878977 4.539050 11 C 3.856642 2.787207 3.190783 4.333819 4.539886 12 H 4.518075 3.142462 2.684282 3.991506 4.815322 13 H 5.285601 4.152484 3.781945 4.787866 5.480705 14 H 4.745579 3.816698 4.223810 5.273780 5.415868 15 H 4.051359 2.836107 3.429179 4.745962 4.938176 16 H 2.823444 2.590400 3.663714 4.361976 3.857520 17 H 3.005971 3.397238 3.831243 3.754564 3.150798 18 H 3.901056 3.879115 3.378794 3.006565 3.276274 19 H 4.446541 3.656677 2.596737 2.945432 4.003082 20 C 2.730474 2.200000 2.939125 3.696561 3.481652 21 C 2.864086 2.775349 3.084373 3.328347 3.082510 22 C 3.413213 3.105629 2.762628 2.859338 3.148039 23 C 3.745117 2.920117 2.200000 2.794022 3.566025 6 7 8 9 10 6 H 0.000000 7 H 2.654280 0.000000 8 O 2.820368 4.451917 0.000000 9 O 4.454478 2.816187 4.479394 0.000000 10 C 3.319507 2.735464 5.206861 4.560770 0.000000 11 C 2.746658 3.500503 4.501788 5.278178 1.559381 12 H 3.200324 2.279044 5.500177 4.635517 1.081592 13 H 4.363794 3.673558 6.187317 5.334054 1.084477 14 H 3.751429 4.522662 5.269049 6.167811 2.170245 15 H 2.389341 3.595154 4.607415 5.755920 2.191116 16 H 2.601992 4.438702 2.906875 5.476704 3.523773 17 H 4.096132 4.776952 3.292940 4.546909 3.991193 18 H 4.811721 4.024866 4.745608 3.227457 3.470257 19 H 4.372054 2.536379 5.570108 3.056380 2.217074 20 C 2.476730 3.670739 3.223218 4.740682 2.554530 21 C 3.452021 3.927613 3.445985 4.176560 2.919798 22 C 3.934084 3.412626 4.292140 3.405963 2.516181 23 C 3.605775 2.443366 4.796286 3.291630 1.520136 11 12 13 14 15 11 C 0.000000 12 H 2.183647 0.000000 13 H 2.171187 1.743840 0.000000 14 H 1.084883 2.916794 2.271289 0.000000 15 H 1.081493 2.322001 2.839630 1.741845 0.000000 16 H 2.219940 4.116886 4.243151 2.607993 2.490151 17 H 3.453427 4.855081 4.543208 3.730683 4.267536 18 H 3.958294 4.261707 3.829850 4.360898 4.910107 19 H 3.530863 2.529119 2.557493 4.142860 4.237883 20 C 1.517831 3.252302 3.300897 2.105666 2.152682 21 C 2.496281 3.792690 3.514290 2.891003 3.378978 22 C 2.889327 3.364420 2.998907 3.355320 3.839698 23 C 2.555483 2.151976 2.115861 3.204012 3.348361 16 17 18 19 20 16 H 0.000000 17 H 2.442096 0.000000 18 H 4.221334 2.453459 0.000000 19 H 4.832848 4.215564 2.432121 0.000000 20 C 1.073844 2.132244 3.345211 3.777198 0.000000 21 C 2.121089 1.072043 2.132899 3.346261 1.380978 22 C 3.344903 2.132933 1.072164 2.119640 2.378064 23 C 3.774961 3.344809 2.127839 1.074094 2.711751 21 22 23 21 C 0.000000 22 C 1.385792 0.000000 23 C 2.382290 1.381376 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.444508 1.160606 -0.227083 2 6 0 0.324392 0.686597 -1.071192 3 6 0 0.348715 -0.695383 -1.076062 4 6 0 1.471357 -1.134464 -0.215086 5 8 0 2.006843 0.022198 0.348266 6 1 0 -0.070338 1.313308 -1.837807 7 1 0 -0.011998 -1.340320 -1.845265 8 8 0 1.851016 2.258559 -0.002221 9 8 0 1.898601 -2.220486 0.027120 10 6 0 -2.368225 -0.734497 -0.594692 11 6 0 -2.390250 0.818296 -0.453214 12 1 0 -2.257610 -1.013975 -1.633681 13 1 0 -3.316356 -1.135273 -0.253348 14 1 0 -3.291198 1.112019 0.074982 15 1 0 -2.423581 1.292627 -1.424566 16 1 0 -1.034336 2.395185 0.323352 17 1 0 -0.259307 1.108449 2.248832 18 1 0 -0.353851 -1.341756 2.165057 19 1 0 -1.148231 -2.432909 0.141803 20 6 0 -1.216786 1.337504 0.357475 21 6 0 -0.803491 0.621746 1.463810 22 6 0 -0.850330 -0.762281 1.411894 23 6 0 -1.274036 -1.371379 0.246703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2382133 0.8934197 0.6719413 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5441977465 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.96D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000303 0.000121 -0.000600 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610496937 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071832 0.000031097 -0.000258888 2 6 0.001717712 0.000215342 0.006122516 3 6 -0.002583858 0.000083743 0.008021400 4 6 -0.000019654 -0.000073575 0.000247451 5 8 -0.000099668 -0.000077805 -0.000001029 6 1 0.000033077 0.000052754 0.000103345 7 1 0.001278529 0.000187951 -0.000433950 8 8 -0.000116116 0.000019666 0.000058295 9 8 0.000017060 0.000052007 -0.000086769 10 6 0.001300611 0.000116787 -0.001133923 11 6 -0.000155928 -0.000115849 0.000026086 12 1 -0.001854099 0.000041142 0.001049278 13 1 0.000126565 0.000056376 0.000042313 14 1 0.000041256 0.000053416 0.000040396 15 1 0.000029538 -0.000013156 -0.000016015 16 1 0.000004663 0.000031585 -0.000086642 17 1 -0.000035745 -0.000023589 -0.000043240 18 1 0.000069575 -0.000101407 -0.000151197 19 1 -0.000020036 0.000069555 0.000059900 20 6 -0.002192600 -0.000827645 -0.006099961 21 6 0.000127554 0.000400757 0.000151528 22 6 -0.000090466 -0.000207240 0.000085959 23 6 0.002350200 0.000028088 -0.007696852 ------------------------------------------------------------------- Cartesian Forces: Max 0.008021400 RMS 0.001821564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007482610 RMS 0.000933001 Search for a local minimum. Step number 31 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 24 25 26 27 28 29 30 31 DE= -8.77D-06 DEPred=-8.32D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.0454D+00 6.1610D-02 Trust test= 1.05D+00 RLast= 2.05D-02 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 0 1 1 0 1 1 1 1 1 1 1 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00597 0.00803 0.01211 0.01334 0.01576 Eigenvalues --- 0.01848 0.02160 0.02266 0.02462 0.02672 Eigenvalues --- 0.03113 0.03217 0.04250 0.04553 0.05073 Eigenvalues --- 0.05543 0.05634 0.06359 0.06866 0.08150 Eigenvalues --- 0.09322 0.09693 0.10700 0.12147 0.13801 Eigenvalues --- 0.14327 0.14358 0.15508 0.15740 0.18540 Eigenvalues --- 0.19536 0.21470 0.24569 0.24943 0.25038 Eigenvalues --- 0.26286 0.28342 0.30162 0.30568 0.32708 Eigenvalues --- 0.33346 0.33779 0.34054 0.34415 0.35039 Eigenvalues --- 0.35090 0.35275 0.36223 0.36391 0.38222 Eigenvalues --- 0.40031 0.42396 0.44937 0.45481 0.48277 Eigenvalues --- 0.51446 0.52949 0.64049 1.04534 1.06860 Eigenvalues --- 2.645201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-8.13822237D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04663 0.13980 -0.09292 -0.13574 0.04223 Iteration 1 RMS(Cart)= 0.00139349 RMS(Int)= 0.00000362 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79773 0.00002 0.00009 -0.00008 0.00001 2.79774 R2 2.63427 0.00001 0.00009 0.00032 0.00041 2.63468 R3 2.25291 -0.00012 0.00001 -0.00016 -0.00015 2.25276 R4 2.61198 -0.00032 -0.00014 -0.00052 -0.00066 2.61132 R5 2.01438 0.00003 0.00001 -0.00004 -0.00003 2.01435 R6 4.15740 -0.00668 0.00000 0.00000 0.00000 4.15740 R7 2.79934 0.00006 0.00021 0.00051 0.00072 2.80006 R8 2.01567 -0.00038 -0.00004 0.00027 0.00023 2.01590 R9 5.07256 0.00016 -0.00175 0.00085 -0.00089 5.07167 R10 4.15740 -0.00748 0.00000 0.00000 0.00000 4.15740 R11 2.63343 -0.00014 0.00001 -0.00017 -0.00016 2.63326 R12 2.25238 -0.00003 -0.00005 0.00001 -0.00005 2.25233 R13 4.30677 -0.00012 -0.00135 0.00142 0.00007 4.30684 R14 2.94680 -0.00013 -0.00015 -0.00101 -0.00116 2.94564 R15 2.04391 -0.00061 0.00060 0.00011 0.00071 2.04463 R16 2.04936 0.00000 0.00002 0.00008 0.00009 2.04946 R17 2.87264 -0.00011 -0.00025 -0.00078 -0.00104 2.87161 R18 2.05013 0.00006 -0.00001 0.00007 0.00007 2.05020 R19 2.04372 0.00001 -0.00004 0.00002 -0.00002 2.04370 R20 2.86828 -0.00004 -0.00008 -0.00005 -0.00012 2.86816 R21 2.02927 0.00002 0.00003 -0.00003 0.00000 2.02927 R22 2.02587 -0.00001 -0.00001 -0.00005 -0.00006 2.02580 R23 2.02610 0.00004 -0.00004 -0.00002 -0.00006 2.02604 R24 2.02974 0.00000 0.00038 -0.00133 -0.00095 2.02879 R25 2.60967 -0.00030 -0.00031 -0.00080 -0.00111 2.60856 R26 2.61877 0.00000 0.00013 0.00027 0.00040 2.61917 R27 2.61042 0.00017 0.00005 -0.00059 -0.00054 2.60988 A1 1.85361 0.00002 -0.00010 0.00004 -0.00006 1.85355 A2 2.29212 -0.00001 0.00009 0.00003 0.00012 2.29223 A3 2.13732 -0.00001 0.00003 -0.00006 -0.00004 2.13729 A4 1.88474 0.00006 0.00020 0.00015 0.00035 1.88509 A5 2.09667 0.00001 -0.00010 0.00007 -0.00003 2.09663 A6 2.20411 -0.00004 0.00033 0.00045 0.00077 2.20488 A7 1.88352 -0.00007 -0.00012 -0.00011 -0.00023 1.88328 A8 2.21572 -0.00076 0.00017 0.00124 0.00142 2.21713 A9 1.67329 0.00062 0.00021 0.00066 0.00087 1.67416 A10 2.09002 0.00068 -0.00058 -0.00091 -0.00148 2.08853 A11 2.53466 -0.00077 0.00071 -0.00085 -0.00013 2.53452 A12 1.85475 0.00013 0.00003 0.00012 0.00015 1.85489 A13 2.29140 -0.00009 -0.00007 -0.00023 -0.00030 2.29110 A14 2.13695 -0.00003 0.00003 0.00011 0.00014 2.13709 A15 1.93475 -0.00015 0.00004 -0.00026 -0.00022 1.93453 A16 1.92400 0.00046 0.00140 0.00018 0.00158 1.92558 A17 1.90402 -0.00020 0.00028 -0.00054 -0.00025 1.90377 A18 1.95751 -0.00001 -0.00020 0.00063 0.00043 1.95793 A19 1.87159 0.00001 -0.00080 -0.00042 -0.00122 1.87037 A20 1.92818 -0.00051 -0.00103 0.00034 -0.00069 1.92749 A21 1.87575 0.00025 0.00031 -0.00028 0.00003 1.87578 A22 1.90234 0.00000 0.00022 0.00028 0.00050 1.90284 A23 1.93444 0.00004 -0.00018 0.00042 0.00024 1.93468 A24 1.95861 -0.00001 0.00011 -0.00051 -0.00039 1.95822 A25 1.86810 -0.00002 -0.00004 -0.00018 -0.00022 1.86788 A26 1.86438 0.00003 0.00005 -0.00015 -0.00010 1.86428 A27 1.93212 -0.00004 -0.00015 0.00013 -0.00001 1.93211 A28 1.43950 -0.00150 0.00031 -0.00078 -0.00047 1.43903 A29 1.79974 -0.00118 0.00050 -0.00069 -0.00018 1.79957 A30 2.03903 -0.00009 -0.00012 -0.00070 -0.00082 2.03820 A31 2.07370 0.00014 0.00017 0.00047 0.00064 2.07434 A32 2.07728 0.00000 0.00010 0.00023 0.00032 2.07760 A33 2.09815 0.00002 0.00004 -0.00004 0.00000 2.09815 A34 2.09210 -0.00003 0.00011 -0.00053 -0.00043 2.09167 A35 2.06862 -0.00002 -0.00030 0.00008 -0.00022 2.06839 A36 2.09187 -0.00002 -0.00003 -0.00043 -0.00046 2.09141 A37 2.09008 0.00009 -0.00026 0.00019 -0.00008 2.09000 A38 2.07412 -0.00007 0.00011 -0.00035 -0.00025 2.07387 A39 2.03120 -0.00003 0.00000 -0.00041 -0.00041 2.03079 A40 2.09777 0.00004 0.00020 0.00076 0.00096 2.09874 A41 2.07400 -0.00002 -0.00011 0.00008 -0.00003 2.07397 D1 -0.10465 -0.00011 0.00060 -0.00089 -0.00028 -0.10493 D2 -2.81364 -0.00017 -0.00036 -0.00240 -0.00276 -2.81640 D3 3.05475 0.00004 -0.00009 -0.00167 -0.00176 3.05299 D4 0.34576 -0.00001 -0.00106 -0.00318 -0.00423 0.34153 D5 0.15730 0.00008 -0.00039 0.00051 0.00011 0.15741 D6 -3.00014 -0.00005 0.00023 0.00120 0.00143 -2.99871 D7 0.01717 0.00007 -0.00058 0.00089 0.00032 0.01748 D8 -2.66380 0.00019 0.00077 0.00072 0.00149 -2.66231 D9 2.71021 -0.00047 0.00051 0.00025 0.00075 2.71096 D10 2.69219 0.00015 0.00033 0.00240 0.00272 2.69491 D11 0.01122 0.00027 0.00167 0.00222 0.00390 0.01512 D12 -0.89795 -0.00039 0.00141 0.00175 0.00316 -0.89479 D13 0.07649 -0.00001 0.00035 -0.00056 -0.00022 0.07628 D14 -3.08000 0.00018 -0.00013 -0.00071 -0.00085 -3.08085 D15 2.79657 -0.00054 -0.00067 0.00024 -0.00042 2.79615 D16 -0.35993 -0.00035 -0.00115 0.00009 -0.00105 -0.36098 D17 -2.20739 -0.00006 -0.00108 -0.00051 -0.00159 -2.20898 D18 0.91930 0.00013 -0.00156 -0.00066 -0.00222 0.91708 D19 -1.31435 0.00091 0.00034 0.00132 0.00166 -1.31269 D20 1.01845 0.00086 0.00157 0.00116 0.00273 1.02117 D21 -0.14711 -0.00005 0.00003 0.00003 0.00006 -0.14705 D22 3.00775 -0.00022 0.00046 0.00016 0.00063 3.00838 D23 2.18321 0.00017 0.00070 -0.00143 -0.00073 2.18249 D24 0.13160 0.00016 0.00072 -0.00163 -0.00090 0.13069 D25 -2.03849 0.00020 0.00097 -0.00174 -0.00077 -2.03926 D26 0.13245 0.00001 0.00069 -0.00071 -0.00002 0.13243 D27 -1.91917 0.00000 0.00071 -0.00091 -0.00019 -1.91937 D28 2.19393 0.00003 0.00096 -0.00102 -0.00006 2.19386 D29 -1.94358 -0.00017 0.00024 -0.00040 -0.00015 -1.94374 D30 2.28798 -0.00018 0.00027 -0.00060 -0.00033 2.28765 D31 0.11790 -0.00014 0.00051 -0.00071 -0.00020 0.11770 D32 1.48681 0.00056 -0.00076 0.00053 -0.00023 1.48658 D33 1.66552 -0.00038 -0.00079 0.00036 -0.00043 1.66508 D34 -2.72566 0.00057 -0.00011 -0.00026 -0.00037 -2.72603 D35 -2.54695 -0.00036 -0.00014 -0.00043 -0.00058 -2.54753 D36 -0.68652 0.00061 -0.00076 -0.00065 -0.00141 -0.68793 D37 -0.50781 -0.00032 -0.00079 -0.00082 -0.00161 -0.50942 D38 -3.06177 -0.00003 -0.00032 0.00028 -0.00004 -3.06181 D39 0.50406 0.00001 -0.00052 -0.00080 -0.00133 0.50274 D40 -0.90773 0.00017 0.00058 0.00122 0.00181 -0.90592 D41 2.65810 0.00022 0.00039 0.00014 0.00052 2.65862 D42 1.12883 0.00006 -0.00075 0.00075 -0.00001 1.12882 D43 -1.58852 0.00010 -0.00095 -0.00034 -0.00129 -1.58982 D44 2.91421 -0.00003 -0.00073 0.00065 -0.00008 2.91413 D45 -0.68154 0.00007 -0.00036 0.00069 0.00033 -0.68122 D46 -1.28514 -0.00001 -0.00037 0.00061 0.00024 -1.28490 D47 1.40229 0.00008 0.00000 0.00065 0.00065 1.40294 D48 0.74284 -0.00004 -0.00047 0.00038 -0.00009 0.74275 D49 -2.85292 0.00006 -0.00010 0.00042 0.00032 -2.85260 D50 -2.73796 -0.00009 -0.00088 -0.00127 -0.00214 -2.74010 D51 0.63905 0.00003 -0.00018 0.00116 0.00099 0.64004 D52 -0.06056 -0.00001 -0.00055 -0.00147 -0.00202 -0.06258 D53 -2.96673 0.00010 0.00014 0.00096 0.00110 -2.96562 D54 0.01526 0.00001 0.00003 -0.00312 -0.00308 0.01217 D55 -2.87775 -0.00002 0.00093 -0.00048 0.00045 -2.87730 D56 2.92227 -0.00009 -0.00067 -0.00547 -0.00614 2.91613 D57 0.02927 -0.00013 0.00022 -0.00283 -0.00261 0.02666 D58 2.76930 0.00010 0.00093 0.00559 0.00652 2.77582 D59 0.06219 0.00015 0.00070 0.00459 0.00529 0.06748 D60 -0.62062 0.00012 0.00007 0.00287 0.00294 -0.61768 D61 2.95546 0.00017 -0.00016 0.00187 0.00171 2.95716 Item Value Threshold Converged? Maximum Force 0.000734 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.011055 0.001800 NO RMS Displacement 0.001393 0.001200 NO Predicted change in Energy=-4.675022D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272417 -0.308058 -0.230283 2 6 0 0.557251 0.969035 -0.007903 3 6 0 -0.798825 0.703497 -0.000007 4 6 0 -0.978622 -0.754553 -0.193098 5 8 0 0.300432 -1.307326 -0.207213 6 1 0 1.018244 1.893325 -0.271375 7 1 0 -1.586038 1.372367 -0.266278 8 8 0 2.429961 -0.545019 -0.388598 9 8 0 -1.962872 -1.417127 -0.306391 10 6 0 -1.074621 2.232200 2.279788 11 6 0 0.469067 2.432168 2.362192 12 1 0 -1.489279 2.832595 1.480888 13 1 0 -1.526228 2.574138 3.204628 14 1 0 0.732849 2.737649 3.369240 15 1 0 0.790915 3.222004 1.697229 16 1 0 2.284641 1.241287 1.902871 17 1 0 1.386914 -0.878072 2.718326 18 1 0 -1.043619 -1.203280 2.772760 19 1 0 -2.499200 0.565757 1.957617 20 6 0 1.229356 1.149414 2.079138 21 6 0 0.733353 -0.041208 2.570948 22 6 0 -0.640064 -0.225962 2.595386 23 6 0 -1.455137 0.772214 2.098690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480500 0.000000 3 C 2.316531 1.381852 0.000000 4 C 2.295194 2.316022 1.481729 0.000000 5 O 1.394210 2.299456 2.301023 1.393462 0.000000 6 H 2.216389 1.065948 2.188852 3.317358 3.280783 7 H 3.316005 2.196161 1.066767 2.213165 3.277654 8 O 1.192108 2.438099 3.483511 3.420608 2.269120 9 O 3.420953 3.483372 2.438426 1.191884 2.268135 10 C 4.273401 3.080930 2.758707 3.878799 4.539184 11 C 3.856829 2.786733 3.189959 4.333647 4.540274 12 H 4.518714 3.142872 2.683810 3.991320 4.815776 13 H 5.285649 4.151819 3.781283 4.787964 5.481159 14 H 4.745948 3.816271 4.223224 5.273979 5.416624 15 H 4.050739 2.835127 3.427939 4.745272 4.937844 16 H 2.824077 2.590184 3.663049 4.361806 3.858104 17 H 3.005382 3.395949 3.829902 3.753320 3.150155 18 H 3.896628 3.874768 3.374012 3.000316 3.270709 19 H 4.446972 3.656200 2.596640 2.946346 4.004107 20 C 2.731209 2.200000 2.938572 3.696392 3.482222 21 C 2.865081 2.775261 3.084147 3.328614 3.083610 22 C 3.413023 3.104625 2.761370 2.858264 3.147768 23 C 3.745752 2.919963 2.200000 2.794706 3.567029 6 7 8 9 10 6 H 0.000000 7 H 2.655882 0.000000 8 O 2.819965 4.451918 0.000000 9 O 4.455039 2.815119 4.479320 0.000000 10 C 3.317131 2.735565 5.207238 4.560143 0.000000 11 C 2.743651 3.500784 4.502842 5.277569 1.558766 12 H 3.200051 2.279082 5.501245 4.634522 1.081970 13 H 4.361243 3.673557 6.188040 5.333677 1.084527 14 H 3.748121 4.523076 5.270430 6.167604 2.170100 15 H 2.385890 3.595334 4.607343 5.754944 2.190734 16 H 2.599281 4.438980 2.909095 5.476255 3.522587 17 H 4.093272 4.776064 3.294214 4.545389 3.990647 18 H 4.806975 4.020439 4.742705 3.220547 3.470808 19 H 4.370728 2.535783 5.570922 3.056994 2.215909 20 C 2.474446 3.671121 3.225255 4.740063 2.553625 21 C 3.449983 3.927801 3.448364 4.176345 2.919234 22 C 3.931881 3.411546 4.293135 3.404263 2.516149 23 C 3.604402 2.443439 4.797467 3.291721 1.519588 11 12 13 14 15 11 C 0.000000 12 H 2.184528 0.000000 13 H 2.170497 1.743401 0.000000 14 H 1.084917 2.917661 2.270960 0.000000 15 H 1.081482 2.323302 2.839214 1.741721 0.000000 16 H 2.219342 4.117379 4.241908 2.607181 2.489326 17 H 3.453543 4.855182 4.543197 3.731612 4.267139 18 H 3.958948 4.260967 3.832533 4.363777 4.909728 19 H 3.529558 2.527007 2.556425 4.141972 4.236545 20 C 1.517767 3.252996 3.299971 2.105557 2.152607 21 C 2.496199 3.793029 3.513871 2.891248 3.378646 22 C 2.889672 3.364231 2.999504 3.356595 3.839643 23 C 2.554886 2.151282 2.115439 3.203828 3.347745 16 17 18 19 20 16 H 0.000000 17 H 2.441835 0.000000 18 H 4.220181 2.452798 0.000000 19 H 4.831612 4.214880 2.431598 0.000000 20 C 1.073842 2.131686 3.344054 3.775918 0.000000 21 C 2.120757 1.072010 2.132785 3.345741 1.380390 22 C 3.344592 2.132839 1.072133 2.118952 2.377583 23 C 3.774164 3.344346 2.127509 1.073589 2.710935 21 22 23 21 C 0.000000 22 C 1.386003 0.000000 23 C 2.382052 1.381090 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445077 1.160324 -0.226827 2 6 0 0.324284 0.686858 -1.070353 3 6 0 0.347852 -0.694782 -1.075941 4 6 0 1.470912 -1.134696 -0.215283 5 8 0 2.007285 0.021406 0.348160 6 1 0 -0.072241 1.314796 -1.835013 7 1 0 -0.012193 -1.340388 -1.845066 8 8 0 1.853058 2.257867 -0.003063 9 8 0 1.897121 -2.221137 0.026750 10 6 0 -2.368312 -0.732979 -0.594838 11 6 0 -2.389974 0.819165 -0.452954 12 1 0 -2.257860 -1.013923 -1.633842 13 1 0 -3.316895 -1.133356 -0.254121 14 1 0 -3.291049 1.113518 0.074743 15 1 0 -2.422382 1.294033 -1.424063 16 1 0 -1.034269 2.394875 0.324661 17 1 0 -0.258143 1.107235 2.248763 18 1 0 -0.348642 -1.342331 2.161270 19 1 0 -1.150474 -2.431835 0.140697 20 6 0 -1.216756 1.337201 0.358720 21 6 0 -0.803903 0.621309 1.464399 22 6 0 -0.849837 -0.762913 1.411239 23 6 0 -1.275271 -1.370773 0.246369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2385040 0.8933711 0.6719125 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5869763217 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.96D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000145 -0.000069 0.000202 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610501272 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135566 0.000022298 -0.000380985 2 6 0.001794576 0.000342594 0.006054887 3 6 -0.002759484 -0.000229371 0.007626497 4 6 0.000027822 0.000066857 0.000372887 5 8 -0.000031596 0.000013177 0.000019005 6 1 -0.000019195 0.000025257 -0.000026297 7 1 0.001429140 0.000260601 -0.000322795 8 8 -0.000021806 0.000004547 0.000148936 9 8 -0.000004776 0.000026336 -0.000129364 10 6 0.000831385 0.000489160 -0.001022320 11 6 -0.000002731 -0.000091974 -0.000063946 12 1 -0.001579866 -0.000052042 0.001177540 13 1 0.000121987 0.000018817 0.000069945 14 1 -0.000005935 0.000037789 0.000027245 15 1 0.000039215 -0.000004022 -0.000032442 16 1 0.000031601 -0.000023050 -0.000077612 17 1 0.000006144 -0.000032239 0.000004024 18 1 -0.000000237 -0.000050723 0.000122329 19 1 -0.000378016 -0.000040200 -0.000074120 20 6 -0.001787060 -0.000440054 -0.005886850 21 6 -0.000002374 -0.000003602 -0.000030047 22 6 -0.000035686 -0.000161657 -0.000026521 23 6 0.002482459 -0.000178499 -0.007549995 ------------------------------------------------------------------- Cartesian Forces: Max 0.007626497 RMS 0.001768235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007294498 RMS 0.000909202 Search for a local minimum. Step number 32 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 24 25 26 27 28 29 30 31 32 DE= -4.34D-06 DEPred=-4.68D-06 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 5.0454D+00 4.9334D-02 Trust test= 9.27D-01 RLast= 1.64D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 0 1 1 0 1 1 1 1 1 1 1 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00598 0.00802 0.01285 0.01460 0.01598 Eigenvalues --- 0.01932 0.02196 0.02309 0.02392 0.02645 Eigenvalues --- 0.03156 0.03370 0.04249 0.04614 0.05085 Eigenvalues --- 0.05349 0.05621 0.06484 0.06707 0.07591 Eigenvalues --- 0.09207 0.09609 0.10704 0.11910 0.13796 Eigenvalues --- 0.14331 0.14416 0.15498 0.15717 0.18547 Eigenvalues --- 0.19485 0.21957 0.24604 0.24926 0.25036 Eigenvalues --- 0.26263 0.28392 0.30093 0.30573 0.32747 Eigenvalues --- 0.33333 0.33737 0.33905 0.34203 0.35039 Eigenvalues --- 0.35092 0.35218 0.35641 0.36289 0.37731 Eigenvalues --- 0.39754 0.42976 0.44417 0.45616 0.48670 Eigenvalues --- 0.52051 0.52820 0.63524 1.04429 1.06928 Eigenvalues --- 2.395381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-7.18944280D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99711 0.12845 -0.13119 0.01723 -0.01161 Iteration 1 RMS(Cart)= 0.00053576 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000042 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79774 -0.00005 -0.00002 -0.00008 -0.00010 2.79764 R2 2.63468 -0.00006 0.00005 0.00015 0.00020 2.63488 R3 2.25276 -0.00004 -0.00002 -0.00002 -0.00004 2.25272 R4 2.61132 -0.00028 -0.00004 -0.00028 -0.00032 2.61100 R5 2.01435 0.00002 -0.00003 0.00009 0.00005 2.01440 R6 4.15740 -0.00647 0.00000 0.00000 0.00000 4.15740 R7 2.80006 -0.00009 0.00013 0.00004 0.00017 2.80023 R8 2.01590 -0.00048 -0.00003 0.00005 0.00002 2.01592 R9 5.07167 0.00017 -0.00021 0.00127 0.00106 5.07272 R10 4.15740 -0.00729 0.00000 0.00000 0.00000 4.15740 R11 2.63326 -0.00012 -0.00001 -0.00010 -0.00011 2.63315 R12 2.25233 0.00000 -0.00001 0.00004 0.00003 2.25236 R13 4.30684 -0.00017 0.00028 0.00121 0.00149 4.30833 R14 2.94564 0.00014 -0.00011 -0.00017 -0.00028 2.94536 R15 2.04463 -0.00080 0.00010 -0.00002 0.00008 2.04471 R16 2.04946 0.00001 0.00001 0.00008 0.00009 2.04955 R17 2.87161 0.00020 -0.00013 -0.00004 -0.00017 2.87144 R18 2.05020 0.00003 -0.00002 0.00008 0.00006 2.05026 R19 2.04370 0.00003 -0.00001 0.00000 -0.00001 2.04369 R20 2.86816 0.00007 -0.00001 0.00013 0.00012 2.86828 R21 2.02927 0.00004 -0.00001 0.00004 0.00003 2.02930 R22 2.02580 0.00003 -0.00001 0.00002 0.00001 2.02582 R23 2.02604 0.00007 -0.00003 0.00009 0.00006 2.02610 R24 2.02879 0.00039 -0.00008 -0.00014 -0.00022 2.02857 R25 2.60856 0.00006 -0.00010 -0.00032 -0.00042 2.60814 R26 2.61917 0.00011 0.00004 0.00023 0.00027 2.61944 R27 2.60988 0.00023 -0.00021 0.00009 -0.00012 2.60976 A1 1.85355 0.00002 -0.00001 -0.00005 -0.00006 1.85349 A2 2.29223 -0.00003 0.00002 -0.00001 0.00001 2.29225 A3 2.13729 0.00000 -0.00001 0.00004 0.00003 2.13732 A4 1.88509 0.00001 0.00007 0.00002 0.00008 1.88517 A5 2.09663 0.00006 -0.00005 0.00012 0.00008 2.09671 A6 2.20488 -0.00005 0.00011 0.00003 0.00014 2.20502 A7 1.88328 -0.00001 -0.00005 0.00006 0.00001 1.88329 A8 2.21713 -0.00088 0.00016 0.00023 0.00039 2.21753 A9 1.67416 0.00057 -0.00007 0.00041 0.00034 1.67449 A10 2.08853 0.00076 -0.00027 -0.00021 -0.00049 2.08805 A11 2.53452 -0.00080 0.00028 -0.00061 -0.00033 2.53419 A12 1.85489 0.00007 0.00001 -0.00003 -0.00002 1.85487 A13 2.29110 -0.00005 -0.00001 -0.00012 -0.00013 2.29097 A14 2.13709 -0.00002 0.00001 0.00015 0.00016 2.13725 A15 1.93453 -0.00011 0.00001 -0.00009 -0.00007 1.93446 A16 1.92558 0.00037 0.00016 0.00092 0.00108 1.92665 A17 1.90377 -0.00016 0.00004 -0.00020 -0.00016 1.90361 A18 1.95793 -0.00002 0.00007 -0.00007 0.00000 1.95793 A19 1.87037 0.00003 -0.00019 -0.00041 -0.00059 1.86978 A20 1.92749 -0.00044 -0.00014 -0.00012 -0.00026 1.92723 A21 1.87578 0.00021 0.00004 -0.00017 -0.00013 1.87565 A22 1.90284 -0.00008 -0.00004 0.00028 0.00024 1.90308 A23 1.93468 0.00004 0.00005 0.00002 0.00008 1.93476 A24 1.95822 0.00008 0.00006 -0.00006 0.00000 1.95821 A25 1.86788 0.00001 -0.00003 -0.00007 -0.00011 1.86778 A26 1.86428 0.00001 -0.00012 0.00020 0.00008 1.86436 A27 1.93211 -0.00007 0.00006 -0.00035 -0.00029 1.93182 A28 1.43903 -0.00146 -0.00003 -0.00051 -0.00053 1.43850 A29 1.79957 -0.00117 0.00002 -0.00052 -0.00050 1.79906 A30 2.03820 0.00002 -0.00011 -0.00006 -0.00017 2.03804 A31 2.07434 0.00001 0.00004 0.00004 0.00008 2.07442 A32 2.07760 0.00001 0.00001 0.00015 0.00016 2.07776 A33 2.09815 0.00001 0.00004 0.00019 0.00023 2.09838 A34 2.09167 -0.00003 0.00000 -0.00016 -0.00016 2.09151 A35 2.06839 0.00002 0.00000 -0.00002 -0.00003 2.06837 A36 2.09141 -0.00004 0.00013 -0.00006 0.00007 2.09149 A37 2.09000 0.00003 0.00003 0.00035 0.00038 2.09038 A38 2.07387 0.00003 0.00011 -0.00022 -0.00010 2.07377 A39 2.03079 0.00001 -0.00002 -0.00011 -0.00013 2.03066 A40 2.09874 -0.00007 0.00005 0.00004 0.00009 2.09883 A41 2.07397 0.00002 -0.00002 0.00041 0.00039 2.07436 D1 -0.10493 -0.00011 0.00012 -0.00077 -0.00065 -0.10559 D2 -2.81640 -0.00014 -0.00018 -0.00113 -0.00131 -2.81771 D3 3.05299 0.00010 0.00004 0.00039 0.00043 3.05342 D4 0.34153 0.00007 -0.00026 0.00003 -0.00023 0.34130 D5 0.15741 0.00010 -0.00016 0.00063 0.00047 0.15788 D6 -2.99871 -0.00008 -0.00009 -0.00041 -0.00050 -2.99921 D7 0.01748 0.00007 -0.00003 0.00061 0.00058 0.01807 D8 -2.66231 0.00014 0.00042 0.00050 0.00092 -2.66139 D9 2.71096 -0.00050 0.00024 0.00021 0.00046 2.71142 D10 2.69491 0.00013 0.00024 0.00103 0.00127 2.69618 D11 0.01512 0.00020 0.00069 0.00092 0.00161 0.01673 D12 -0.89479 -0.00043 0.00051 0.00063 0.00114 -0.89365 D13 0.07628 0.00000 -0.00006 -0.00023 -0.00029 0.07599 D14 -3.08085 0.00020 0.00021 0.00059 0.00080 -3.08005 D15 2.79615 -0.00055 -0.00035 0.00000 -0.00034 2.79581 D16 -0.36098 -0.00035 -0.00008 0.00082 0.00075 -0.36023 D17 -2.20898 -0.00003 -0.00025 -0.00033 -0.00058 -2.20955 D18 0.91708 0.00016 0.00002 0.00049 0.00051 0.91760 D19 -1.31269 0.00078 0.00023 0.00036 0.00059 -1.31210 D20 1.02117 0.00074 0.00040 0.00042 0.00081 1.02199 D21 -0.14705 -0.00006 0.00014 -0.00026 -0.00012 -0.14717 D22 3.00838 -0.00024 -0.00010 -0.00099 -0.00109 3.00729 D23 2.18249 0.00015 -0.00009 -0.00042 -0.00051 2.18198 D24 0.13069 0.00016 -0.00006 -0.00052 -0.00057 0.13012 D25 -2.03926 0.00017 -0.00022 -0.00003 -0.00025 -2.03951 D26 0.13243 -0.00001 0.00002 -0.00034 -0.00032 0.13211 D27 -1.91937 0.00000 0.00005 -0.00044 -0.00038 -1.91975 D28 2.19386 0.00000 -0.00011 0.00005 -0.00006 2.19380 D29 -1.94374 -0.00016 -0.00010 0.00005 -0.00005 -1.94379 D30 2.28765 -0.00014 -0.00007 -0.00005 -0.00012 2.28753 D31 0.11770 -0.00014 -0.00023 0.00044 0.00020 0.11790 D32 1.48658 0.00052 -0.00009 -0.00008 -0.00017 1.48641 D33 1.66508 -0.00042 -0.00010 -0.00029 -0.00039 1.66469 D34 -2.72603 0.00056 -0.00006 -0.00005 -0.00012 -2.72615 D35 -2.54753 -0.00038 -0.00008 -0.00026 -0.00034 -2.54787 D36 -0.68793 0.00059 -0.00020 -0.00055 -0.00075 -0.68868 D37 -0.50942 -0.00035 -0.00021 -0.00076 -0.00097 -0.51039 D38 -3.06181 -0.00002 -0.00012 0.00096 0.00084 -3.06097 D39 0.50274 0.00005 -0.00015 0.00001 -0.00014 0.50260 D40 -0.90592 0.00013 0.00003 0.00201 0.00204 -0.90388 D41 2.65862 0.00020 0.00001 0.00106 0.00106 2.65969 D42 1.12882 0.00005 -0.00024 0.00136 0.00112 1.12995 D43 -1.58982 0.00013 -0.00026 0.00041 0.00014 -1.58967 D44 2.91413 0.00003 0.00051 -0.00079 -0.00028 2.91385 D45 -0.68122 0.00012 0.00039 -0.00046 -0.00007 -0.68129 D46 -1.28490 -0.00001 0.00042 -0.00035 0.00007 -1.28483 D47 1.40294 0.00008 0.00030 -0.00003 0.00028 1.40321 D48 0.74275 -0.00003 0.00035 -0.00051 -0.00016 0.74259 D49 -2.85260 0.00006 0.00023 -0.00019 0.00004 -2.85256 D50 -2.74010 -0.00004 0.00004 -0.00012 -0.00008 -2.74018 D51 0.64004 -0.00004 -0.00012 -0.00013 -0.00026 0.63978 D52 -0.06258 0.00006 -0.00011 0.00016 0.00005 -0.06253 D53 -2.96562 0.00006 -0.00027 0.00014 -0.00013 -2.96576 D54 0.01217 0.00007 0.00078 0.00093 0.00171 0.01388 D55 -2.87730 -0.00004 -0.00047 0.00054 0.00007 -2.87723 D56 2.91613 0.00007 0.00095 0.00100 0.00194 2.91807 D57 0.02666 -0.00003 -0.00031 0.00061 0.00030 0.02696 D58 2.77582 -0.00006 -0.00082 -0.00090 -0.00173 2.77410 D59 0.06748 0.00002 -0.00085 -0.00175 -0.00260 0.06488 D60 -0.61768 0.00003 0.00044 -0.00058 -0.00013 -0.61781 D61 2.95716 0.00011 0.00042 -0.00142 -0.00101 2.95616 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.003100 0.001800 NO RMS Displacement 0.000536 0.001200 YES Predicted change in Energy=-2.005221D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272651 -0.307735 -0.231044 2 6 0 0.557281 0.969069 -0.008022 3 6 0 -0.798590 0.703368 0.000131 4 6 0 -0.978229 -0.754833 -0.192645 5 8 0 0.300872 -1.307335 -0.207223 6 1 0 1.018186 1.893662 -0.270695 7 1 0 -1.586217 1.371687 -0.266353 8 8 0 2.430229 -0.544431 -0.389354 9 8 0 -1.962482 -1.417358 -0.306349 10 6 0 -1.074492 2.232309 2.279718 11 6 0 0.469076 2.431998 2.362258 12 1 0 -1.490105 2.832681 1.481238 13 1 0 -1.525969 2.574214 3.204688 14 1 0 0.733063 2.737594 3.369253 15 1 0 0.791222 3.221624 1.697201 16 1 0 2.284483 1.241029 1.902691 17 1 0 1.386482 -0.878444 2.717991 18 1 0 -1.044213 -1.202806 2.774401 19 1 0 -2.499126 0.566403 1.956782 20 6 0 1.229210 1.149100 2.079105 21 6 0 0.733187 -0.041349 2.570692 22 6 0 -0.640404 -0.225859 2.595375 23 6 0 -1.455219 0.772459 2.098718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480446 0.000000 3 C 2.316423 1.381684 0.000000 4 C 2.295176 2.315969 1.481817 0.000000 5 O 1.394319 2.299444 2.301030 1.393402 0.000000 6 H 2.216410 1.065975 2.188795 3.317573 3.280998 7 H 3.315845 2.196228 1.066780 2.212955 3.277462 8 O 1.192088 2.438038 3.483386 3.420606 2.269219 9 O 3.420968 3.483280 2.438453 1.191899 2.268193 10 C 4.273738 3.080944 2.758677 3.878771 4.539338 11 C 3.857082 2.786785 3.189793 4.333372 4.540170 12 H 4.519618 3.143682 2.684370 3.991761 4.816454 13 H 5.286034 4.151858 3.781313 4.787948 5.481323 14 H 4.746296 3.816356 4.223153 5.273774 5.416588 15 H 4.050466 2.834875 3.427705 4.744964 4.937484 16 H 2.824057 2.589983 3.662534 4.361099 3.857539 17 H 3.005907 3.395884 3.829286 3.752192 3.149504 18 H 3.898937 3.876041 3.374966 3.001399 3.272653 19 H 4.447134 3.655710 2.595970 2.945985 4.004222 20 C 2.731491 2.200000 2.938160 3.695754 3.481836 21 C 2.865608 2.775185 3.083622 3.327767 3.083250 22 C 3.413961 3.104831 2.761118 2.857796 3.148039 23 C 3.746449 2.920131 2.200000 2.794724 3.567459 6 7 8 9 10 6 H 0.000000 7 H 2.656198 0.000000 8 O 2.819972 4.451794 0.000000 9 O 4.455166 2.814596 4.479375 0.000000 10 C 3.316412 2.735875 5.207428 4.560301 0.000000 11 C 2.742948 3.501155 4.502957 5.277451 1.558619 12 H 3.200398 2.279872 5.502092 4.634807 1.082012 13 H 4.360523 3.673939 6.188262 5.333908 1.084573 14 H 3.747364 4.523538 5.270597 6.167629 2.170174 15 H 2.384871 3.595835 4.606867 5.754760 2.190654 16 H 2.598662 4.438935 2.909052 5.475728 3.522428 17 H 4.092976 4.775598 3.294931 4.544516 3.990647 18 H 4.807723 4.020941 4.744949 3.221843 3.470683 19 H 4.369754 2.534603 5.571072 3.056968 2.215652 20 C 2.473957 3.671151 3.225490 4.739620 2.553554 21 C 3.449488 3.927484 3.448901 4.175811 2.919228 22 C 3.931621 3.411188 4.294052 3.404051 2.516080 23 C 3.604017 2.443317 4.798063 3.291954 1.519499 11 12 13 14 15 11 C 0.000000 12 H 2.185208 0.000000 13 H 2.170280 1.743092 0.000000 14 H 1.084951 2.918239 2.270903 0.000000 15 H 1.081475 2.324300 2.839196 1.741674 0.000000 16 H 2.219304 4.118069 4.241712 2.607186 2.488938 17 H 3.453579 4.855590 4.543137 3.731867 4.266955 18 H 3.958750 4.261014 3.831855 4.363406 4.909660 19 H 3.529175 2.525922 2.556484 4.142003 4.236033 20 C 1.517830 3.253701 3.299833 2.105697 2.152450 21 C 2.496126 3.793413 3.513816 2.891405 3.378365 22 C 2.889549 3.364217 2.999316 3.356688 3.839454 23 C 2.554689 2.151049 2.115300 3.203840 3.347555 16 17 18 19 20 16 H 0.000000 17 H 2.441984 0.000000 18 H 4.220476 2.452890 0.000000 19 H 4.831248 4.214851 2.432153 0.000000 20 C 1.073859 2.131629 3.344151 3.775578 0.000000 21 C 2.120669 1.072017 2.132986 3.345757 1.380168 22 C 3.344628 2.132878 1.072165 2.119039 2.377499 23 C 3.774036 3.344285 2.127708 1.073474 2.710794 21 22 23 21 C 0.000000 22 C 1.386148 0.000000 23 C 2.382050 1.381025 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445879 1.159981 -0.227016 2 6 0 0.324648 0.687021 -1.070148 3 6 0 0.347569 -0.694461 -1.075882 4 6 0 1.470286 -1.135034 -0.214961 5 8 0 2.007276 0.020748 0.348402 6 1 0 -0.072352 1.315343 -1.834284 7 1 0 -0.012224 -1.340152 -1.845071 8 8 0 1.854141 2.257353 -0.003031 9 8 0 1.896270 -2.221727 0.026405 10 6 0 -2.368666 -0.731703 -0.595278 11 6 0 -2.389583 0.820230 -0.452593 12 1 0 -2.258668 -1.013291 -1.634200 13 1 0 -3.317497 -1.131667 -0.254621 14 1 0 -3.290581 1.115016 0.075065 15 1 0 -2.421482 1.295699 -1.423418 16 1 0 -1.033025 2.394913 0.325504 17 1 0 -0.257409 1.105993 2.249144 18 1 0 -0.350979 -1.343547 2.161573 19 1 0 -1.151435 -2.431275 0.138830 20 6 0 -1.216036 1.337305 0.359336 21 6 0 -0.803519 0.620873 1.464515 22 6 0 -0.850413 -0.763442 1.410853 23 6 0 -1.276138 -1.370440 0.245718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2385443 0.8933449 0.6718915 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5899752792 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.96D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000131 0.000015 0.000197 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610504275 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151275 -0.000035181 -0.000162095 2 6 0.001843169 0.000440969 0.006001218 3 6 -0.002911749 -0.000314037 0.007564663 4 6 0.000015446 0.000135449 0.000211230 5 8 0.000017451 0.000021277 -0.000009471 6 1 -0.000041241 -0.000007534 -0.000064155 7 1 0.001456385 0.000297573 -0.000292352 8 8 -0.000018500 -0.000004242 0.000080640 9 8 0.000026761 0.000022383 -0.000058949 10 6 0.000688368 0.000517314 -0.000938272 11 6 0.000069788 -0.000062542 -0.000161649 12 1 -0.001446686 -0.000040001 0.001149298 13 1 0.000130444 -0.000012086 0.000071781 14 1 -0.000034607 0.000010289 0.000007406 15 1 0.000030091 0.000020321 -0.000033698 16 1 0.000022552 -0.000035461 -0.000067823 17 1 0.000014143 -0.000017079 0.000006340 18 1 0.000009308 -0.000042167 0.000002433 19 1 -0.000466014 -0.000083689 -0.000005365 20 6 -0.001679862 -0.000320681 -0.005889731 21 6 -0.000140195 -0.000137715 0.000058500 22 6 0.000035447 -0.000152620 0.000122715 23 6 0.002530777 -0.000200538 -0.007592663 ------------------------------------------------------------------- Cartesian Forces: Max 0.007592663 RMS 0.001765016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007220814 RMS 0.000902974 Search for a local minimum. Step number 33 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 24 25 26 27 28 29 30 31 32 33 DE= -3.00D-06 DEPred=-2.01D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 7.02D-03 DXNew= 5.0454D+00 2.1073D-02 Trust test= 1.50D+00 RLast= 7.02D-03 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 0 1 1 0 1 1 1 1 1 1 1 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00573 0.00816 0.01283 0.01576 0.01714 Eigenvalues --- 0.01912 0.02059 0.02293 0.02575 0.02633 Eigenvalues --- 0.03158 0.03380 0.04276 0.04648 0.04902 Eigenvalues --- 0.05354 0.05590 0.06496 0.06701 0.07146 Eigenvalues --- 0.09256 0.09670 0.10739 0.11764 0.13849 Eigenvalues --- 0.14316 0.14397 0.15507 0.15702 0.18570 Eigenvalues --- 0.19499 0.22199 0.24608 0.24920 0.25064 Eigenvalues --- 0.26275 0.28392 0.30282 0.30625 0.31761 Eigenvalues --- 0.32987 0.33451 0.33811 0.34145 0.34993 Eigenvalues --- 0.35082 0.35126 0.35346 0.36290 0.37615 Eigenvalues --- 0.39957 0.43421 0.44594 0.45923 0.48911 Eigenvalues --- 0.52224 0.52753 0.63052 1.03792 1.06476 Eigenvalues --- 1.449891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-9.14638527D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.32969 -1.03613 -0.25138 -0.07152 0.02934 Iteration 1 RMS(Cart)= 0.00111035 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79764 -0.00003 -0.00016 -0.00015 -0.00031 2.79733 R2 2.63488 -0.00011 0.00040 0.00013 0.00052 2.63540 R3 2.25272 -0.00003 -0.00010 -0.00009 -0.00019 2.25253 R4 2.61100 -0.00023 -0.00059 -0.00012 -0.00070 2.61030 R5 2.01440 -0.00001 0.00004 0.00001 0.00004 2.01444 R6 4.15740 -0.00644 0.00000 0.00000 0.00000 4.15740 R7 2.80023 -0.00013 0.00047 0.00001 0.00048 2.80071 R8 2.01592 -0.00050 0.00010 -0.00017 -0.00007 2.01585 R9 5.07272 0.00014 0.00133 0.00278 0.00411 5.07684 R10 4.15740 -0.00722 0.00000 0.00000 0.00000 4.15740 R11 2.63315 -0.00009 -0.00021 -0.00008 -0.00029 2.63286 R12 2.25236 -0.00003 0.00003 0.00009 0.00011 2.25248 R13 4.30833 -0.00018 0.00241 0.00238 0.00478 4.31312 R14 2.94536 0.00019 -0.00075 0.00014 -0.00062 2.94475 R15 2.04471 -0.00079 0.00031 -0.00054 -0.00023 2.04448 R16 2.04955 0.00000 0.00015 0.00005 0.00019 2.04974 R17 2.87144 0.00027 -0.00055 0.00035 -0.00020 2.87123 R18 2.05026 0.00000 0.00010 -0.00005 0.00005 2.05031 R19 2.04369 0.00004 -0.00003 0.00004 0.00002 2.04371 R20 2.86828 0.00006 0.00010 0.00026 0.00036 2.86864 R21 2.02930 0.00003 0.00003 0.00002 0.00006 2.02935 R22 2.02582 0.00002 -0.00001 0.00002 0.00001 2.02583 R23 2.02610 0.00004 0.00005 -0.00004 0.00002 2.02612 R24 2.02857 0.00047 -0.00057 -0.00015 -0.00071 2.02786 R25 2.60814 0.00021 -0.00088 0.00008 -0.00080 2.60734 R26 2.61944 0.00005 0.00047 0.00032 0.00079 2.62023 R27 2.60976 0.00026 -0.00039 -0.00026 -0.00065 2.60911 A1 1.85349 0.00002 -0.00009 -0.00002 -0.00011 1.85338 A2 2.29225 -0.00001 0.00005 0.00005 0.00009 2.29234 A3 2.13732 -0.00002 0.00002 -0.00004 -0.00002 2.13731 A4 1.88517 0.00000 0.00022 0.00006 0.00028 1.88545 A5 2.09671 0.00008 0.00007 0.00023 0.00030 2.09701 A6 2.20502 -0.00006 0.00040 -0.00007 0.00033 2.20535 A7 1.88329 -0.00002 -0.00007 0.00000 -0.00007 1.88322 A8 2.21753 -0.00091 0.00101 0.00019 0.00120 2.21873 A9 1.67449 0.00055 0.00060 0.00039 0.00098 1.67548 A10 2.08805 0.00078 -0.00114 -0.00020 -0.00134 2.08671 A11 2.53419 -0.00077 -0.00039 -0.00028 -0.00068 2.53352 A12 1.85487 0.00008 0.00002 -0.00002 0.00000 1.85487 A13 2.29097 -0.00004 -0.00025 -0.00004 -0.00029 2.29068 A14 2.13725 -0.00004 0.00025 0.00006 0.00031 2.13757 A15 1.93446 -0.00010 -0.00015 -0.00004 -0.00019 1.93427 A16 1.92665 0.00030 0.00185 0.00037 0.00223 1.92888 A17 1.90361 -0.00015 -0.00037 -0.00018 -0.00055 1.90306 A18 1.95793 -0.00003 0.00020 0.00021 0.00041 1.95834 A19 1.86978 0.00005 -0.00114 0.00008 -0.00106 1.86873 A20 1.92723 -0.00037 -0.00052 -0.00003 -0.00055 1.92668 A21 1.87565 0.00020 -0.00016 -0.00049 -0.00065 1.87501 A22 1.90308 -0.00011 0.00040 -0.00019 0.00020 1.90329 A23 1.93476 0.00004 0.00023 0.00034 0.00056 1.93532 A24 1.95821 0.00010 -0.00009 0.00022 0.00013 1.95834 A25 1.86778 0.00002 -0.00022 -0.00013 -0.00035 1.86743 A26 1.86436 -0.00001 0.00003 -0.00035 -0.00032 1.86404 A27 1.93182 -0.00005 -0.00035 0.00007 -0.00028 1.93154 A28 1.43850 -0.00145 -0.00093 -0.00088 -0.00182 1.43668 A29 1.79906 -0.00115 -0.00083 -0.00096 -0.00179 1.79728 A30 2.03804 0.00004 -0.00049 0.00010 -0.00039 2.03765 A31 2.07442 -0.00002 0.00027 0.00003 0.00029 2.07472 A32 2.07776 0.00001 0.00029 0.00018 0.00046 2.07822 A33 2.09838 -0.00001 0.00030 0.00006 0.00036 2.09874 A34 2.09151 -0.00001 -0.00035 -0.00026 -0.00061 2.09090 A35 2.06837 0.00002 -0.00007 0.00041 0.00034 2.06871 A36 2.09149 -0.00004 0.00003 -0.00030 -0.00027 2.09122 A37 2.09038 0.00000 0.00053 -0.00016 0.00037 2.09075 A38 2.07377 0.00006 -0.00014 0.00003 -0.00010 2.07367 A39 2.03066 0.00006 -0.00030 -0.00006 -0.00036 2.03030 A40 2.09883 -0.00008 0.00040 -0.00038 0.00002 2.09885 A41 2.07436 -0.00001 0.00051 0.00044 0.00095 2.07530 D1 -0.10559 -0.00007 -0.00105 0.00030 -0.00075 -0.10634 D2 -2.81771 -0.00010 -0.00258 -0.00014 -0.00272 -2.82042 D3 3.05342 0.00006 0.00019 0.00092 0.00111 3.05454 D4 0.34130 0.00003 -0.00134 0.00049 -0.00085 0.34045 D5 0.15788 0.00007 0.00063 0.00002 0.00065 0.15853 D6 -2.99921 -0.00004 -0.00048 -0.00053 -0.00101 -3.00022 D7 0.01807 0.00003 0.00105 -0.00048 0.00057 0.01863 D8 -2.66139 0.00010 0.00188 -0.00039 0.00148 -2.65991 D9 2.71142 -0.00053 0.00101 -0.00050 0.00051 2.71192 D10 2.69618 0.00010 0.00259 0.00009 0.00268 2.69886 D11 0.01673 0.00017 0.00342 0.00017 0.00359 0.02032 D12 -0.89365 -0.00045 0.00255 0.00006 0.00262 -0.89104 D13 0.07599 0.00002 -0.00065 0.00050 -0.00015 0.07584 D14 -3.08005 0.00017 0.00105 0.00095 0.00200 -3.07805 D15 2.79581 -0.00055 -0.00076 0.00054 -0.00022 2.79558 D16 -0.36023 -0.00040 0.00094 0.00099 0.00192 -0.35831 D17 -2.20955 0.00002 -0.00127 0.00004 -0.00123 -2.21079 D18 0.91760 0.00016 0.00042 0.00049 0.00091 0.91851 D19 -1.31210 0.00080 0.00133 0.00100 0.00233 -1.30977 D20 1.02199 0.00074 0.00181 0.00138 0.00318 1.02517 D21 -0.14717 -0.00006 -0.00001 -0.00031 -0.00031 -0.14748 D22 3.00729 -0.00019 -0.00151 -0.00071 -0.00222 3.00507 D23 2.18198 0.00014 -0.00105 -0.00133 -0.00239 2.17959 D24 0.13012 0.00016 -0.00116 -0.00125 -0.00242 0.12770 D25 -2.03951 0.00012 -0.00081 -0.00176 -0.00257 -2.04209 D26 0.13211 -0.00001 -0.00054 -0.00154 -0.00208 0.13003 D27 -1.91975 0.00001 -0.00065 -0.00146 -0.00211 -1.92186 D28 2.19380 -0.00003 -0.00030 -0.00196 -0.00226 2.19154 D29 -1.94379 -0.00015 -0.00022 -0.00094 -0.00116 -1.94496 D30 2.28753 -0.00013 -0.00033 -0.00086 -0.00119 2.28634 D31 0.11790 -0.00017 0.00002 -0.00137 -0.00135 0.11656 D32 1.48641 0.00055 -0.00026 -0.00026 -0.00052 1.48589 D33 1.66469 -0.00041 -0.00060 -0.00080 -0.00139 1.66330 D34 -2.72615 0.00057 -0.00034 -0.00022 -0.00057 -2.72672 D35 -2.54787 -0.00039 -0.00068 -0.00076 -0.00144 -2.54931 D36 -0.68868 0.00064 -0.00146 -0.00077 -0.00223 -0.69091 D37 -0.51039 -0.00032 -0.00180 -0.00131 -0.00311 -0.51350 D38 -3.06097 -0.00003 0.00099 0.00110 0.00209 -3.05888 D39 0.50260 0.00008 -0.00064 0.00099 0.00034 0.50294 D40 -0.90388 0.00007 0.00316 0.00171 0.00487 -0.89901 D41 2.65969 0.00017 0.00153 0.00160 0.00312 2.66281 D42 1.12995 0.00004 0.00143 0.00152 0.00295 1.13289 D43 -1.58967 0.00015 -0.00020 0.00140 0.00120 -1.58847 D44 2.91385 0.00006 -0.00003 0.00099 0.00097 2.91482 D45 -0.68129 0.00015 0.00021 0.00173 0.00194 -0.67935 D46 -1.28483 -0.00002 0.00043 0.00066 0.00109 -1.28374 D47 1.40321 0.00007 0.00066 0.00140 0.00206 1.40528 D48 0.74259 -0.00003 0.00000 0.00034 0.00034 0.74293 D49 -2.85256 0.00006 0.00024 0.00108 0.00132 -2.85124 D50 -2.74018 -0.00005 -0.00056 -0.00034 -0.00090 -2.74108 D51 0.63978 -0.00004 0.00005 -0.00131 -0.00126 0.63852 D52 -0.06253 0.00005 -0.00053 0.00040 -0.00012 -0.06265 D53 -2.96576 0.00006 0.00009 -0.00057 -0.00048 -2.96624 D54 0.01388 0.00003 0.00174 -0.00216 -0.00042 0.01346 D55 -2.87723 -0.00003 -0.00023 -0.00025 -0.00048 -2.87771 D56 2.91807 0.00001 0.00122 -0.00115 0.00007 2.91814 D57 0.02696 -0.00005 -0.00075 0.00077 0.00001 0.02697 D58 2.77410 -0.00002 -0.00082 0.00134 0.00052 2.77462 D59 0.06488 0.00007 -0.00230 0.00134 -0.00096 0.06392 D60 -0.61781 0.00003 0.00107 -0.00060 0.00048 -0.61733 D61 2.95616 0.00013 -0.00041 -0.00059 -0.00100 2.95516 Item Value Threshold Converged? Maximum Force 0.000756 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.004855 0.001800 NO RMS Displacement 0.001111 0.001200 YES Predicted change in Energy=-5.111911D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272972 -0.307536 -0.231756 2 6 0 0.557281 0.968727 -0.007756 3 6 0 -0.798199 0.702975 0.000658 4 6 0 -0.977665 -0.755491 -0.192215 5 8 0 0.301390 -1.307698 -0.207277 6 1 0 1.018251 1.893940 -0.268215 7 1 0 -1.586730 1.370057 -0.266097 8 8 0 2.430582 -0.543913 -0.389544 9 8 0 -1.962025 -1.417691 -0.307522 10 6 0 -1.074159 2.232508 2.279931 11 6 0 0.469141 2.432177 2.361383 12 1 0 -1.492674 2.833034 1.483251 13 1 0 -1.524397 2.573582 3.205930 14 1 0 0.733927 2.738785 3.367887 15 1 0 0.791526 3.221024 1.695504 16 1 0 2.284660 1.240947 1.903218 17 1 0 1.385523 -0.878782 2.717706 18 1 0 -1.044858 -1.202582 2.773876 19 1 0 -2.499121 0.567937 1.955896 20 6 0 1.229323 1.148839 2.079328 21 6 0 0.732869 -0.041197 2.570293 22 6 0 -0.641166 -0.225534 2.595086 23 6 0 -1.455552 0.772937 2.098989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480282 0.000000 3 C 2.316224 1.381311 0.000000 4 C 2.295124 2.315818 1.482070 0.000000 5 O 1.394595 2.299435 2.301117 1.393249 0.000000 6 H 2.216463 1.065998 2.188648 3.317973 3.281477 7 H 3.315628 2.196495 1.066742 2.212323 3.277016 8 O 1.191987 2.437847 3.483104 3.420505 2.269372 9 O 3.421021 3.483066 2.438583 1.191959 2.268302 10 C 4.274273 3.080949 2.758751 3.879298 4.539978 11 C 3.857012 2.786086 3.188936 4.333052 4.540135 12 H 4.522524 3.146594 2.686546 3.993736 4.818943 13 H 5.286189 4.151713 3.781574 4.788427 5.481589 14 H 4.746374 3.815661 4.222578 5.273883 5.416910 15 H 4.049303 2.833514 3.426412 4.744069 4.936611 16 H 2.824787 2.590321 3.662399 4.361120 3.857867 17 H 3.006379 3.395205 3.827916 3.750666 3.148784 18 H 3.899649 3.875424 3.373829 3.000350 3.272721 19 H 4.447578 3.654881 2.595058 2.946297 4.005020 20 C 2.732040 2.200000 2.937773 3.695562 3.481982 21 C 2.866029 2.774367 3.082366 3.326799 3.083033 22 C 3.414920 3.104403 2.760044 2.857119 3.148449 23 C 3.747617 2.920309 2.200000 2.795368 3.568578 6 7 8 9 10 6 H 0.000000 7 H 2.657138 0.000000 8 O 2.820023 4.451664 0.000000 9 O 4.455389 2.813201 4.479421 0.000000 10 C 3.314491 2.736569 5.207477 4.561487 0.000000 11 C 2.739709 3.501193 4.502440 5.277793 1.558293 12 H 3.202229 2.282403 5.504822 4.636358 1.081890 13 H 4.358515 3.675232 6.187735 5.335365 1.084676 14 H 3.743773 4.523793 5.270013 6.168717 2.170055 15 H 2.380913 3.595839 4.605288 5.754288 2.190776 16 H 2.597175 4.439624 2.909257 5.476318 3.522325 17 H 4.091284 4.774374 3.295344 4.544062 3.990214 18 H 4.806162 4.019146 4.745499 3.222185 3.470545 19 H 4.367706 2.532411 5.571290 3.058472 2.215019 20 C 2.471980 3.671527 3.225487 4.740130 2.553548 21 C 3.447220 3.926485 3.448998 4.176003 2.918800 22 C 3.929927 3.409746 4.294766 3.404561 2.515705 23 C 3.602777 2.442825 4.798846 3.293426 1.519391 11 12 13 14 15 11 C 0.000000 12 H 2.186440 0.000000 13 H 2.169666 1.742397 0.000000 14 H 1.084975 2.918645 2.270143 0.000000 15 H 1.081483 2.326620 2.839730 1.741475 0.000000 16 H 2.219247 4.120603 4.240506 2.606444 2.488634 17 H 3.453864 4.856488 4.541455 3.732841 4.266865 18 H 3.959018 4.260569 3.830933 4.364780 4.909530 19 H 3.528510 2.523290 2.556420 4.142329 4.234977 20 C 1.518021 3.255931 3.298802 2.105642 2.152425 21 C 2.496152 3.794194 3.512315 2.892137 3.377985 22 C 2.889779 3.363938 2.998045 3.357869 3.839350 23 C 2.554676 2.150468 2.114801 3.204446 3.347430 16 17 18 19 20 16 H 0.000000 17 H 2.442353 0.000000 18 H 4.220731 2.452499 0.000000 19 H 4.831177 4.214713 2.432840 0.000000 20 C 1.073888 2.131472 3.344171 3.775444 0.000000 21 C 2.120599 1.072024 2.133208 3.345786 1.379746 22 C 3.345101 2.132894 1.072175 2.118999 2.377737 23 C 3.774460 3.344053 2.127632 1.073097 2.711133 21 22 23 21 C 0.000000 22 C 1.386566 0.000000 23 C 2.382042 1.380681 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446337 1.160045 -0.227449 2 6 0 0.324605 0.686980 -1.069566 3 6 0 0.347202 -0.694134 -1.075279 4 6 0 1.470185 -1.134919 -0.214379 5 8 0 2.007538 0.020696 0.348602 6 1 0 -0.074357 1.315637 -1.832437 7 1 0 -0.011809 -1.340739 -1.844013 8 8 0 1.854200 2.257392 -0.003149 9 8 0 1.896926 -2.221734 0.025393 10 6 0 -2.369193 -0.730977 -0.595119 11 6 0 -2.389094 0.820688 -0.452935 12 1 0 -2.261043 -1.015254 -1.633375 13 1 0 -3.318084 -1.129810 -0.252981 14 1 0 -3.290260 1.116501 0.073909 15 1 0 -2.419839 1.296447 -1.423663 16 1 0 -1.033038 2.395049 0.326525 17 1 0 -0.256853 1.104509 2.249318 18 1 0 -0.350995 -1.344584 2.160793 19 1 0 -1.152347 -2.430929 0.136836 20 6 0 -1.215881 1.337373 0.360081 21 6 0 -0.803282 0.620341 1.464313 22 6 0 -0.850647 -0.764363 1.410293 23 6 0 -1.277013 -1.370644 0.245427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2386966 0.8932915 0.6717883 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5986823904 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.96D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000097 -0.000027 0.000037 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610510996 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000284074 -0.000167964 0.000211301 2 6 0.001886662 0.000677223 0.005811388 3 6 -0.003122781 -0.000559043 0.007340554 4 6 -0.000044020 0.000263320 -0.000066727 5 8 0.000122719 0.000063025 -0.000047090 6 1 -0.000075224 -0.000072209 -0.000180404 7 1 0.001504136 0.000440101 -0.000242022 8 8 0.000094014 -0.000036513 -0.000059104 9 8 0.000131068 0.000049777 0.000092126 10 6 0.000378395 0.000478581 -0.000631643 11 6 0.000276054 -0.000080572 -0.000245187 12 1 -0.001233501 0.000063459 0.000982819 13 1 0.000135349 -0.000041384 0.000054763 14 1 -0.000086386 0.000006056 0.000000413 15 1 -0.000010627 0.000031429 -0.000056534 16 1 -0.000001555 -0.000080911 -0.000084814 17 1 0.000047980 0.000008639 -0.000023272 18 1 -0.000001158 -0.000033687 -0.000015999 19 1 -0.000735470 -0.000202751 0.000044370 20 6 -0.001670551 -0.000126670 -0.005788106 21 6 -0.000377203 -0.000367860 0.000286875 22 6 0.000299167 -0.000216850 0.000179573 23 6 0.002767007 -0.000095194 -0.007563280 ------------------------------------------------------------------- Cartesian Forces: Max 0.007563280 RMS 0.001745958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006959691 RMS 0.000878134 Search for a local minimum. Step number 34 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 24 25 26 27 28 29 30 31 32 33 34 DE= -6.72D-06 DEPred=-5.11D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 5.0454D+00 4.8281D-02 Trust test= 1.31D+00 RLast= 1.61D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 0 1 1 0 1 1 1 1 1 1 1 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00539 0.00779 0.01286 0.01594 0.01604 Eigenvalues --- 0.02003 0.02076 0.02408 0.02501 0.02606 Eigenvalues --- 0.03159 0.03428 0.04202 0.04599 0.05154 Eigenvalues --- 0.05247 0.05597 0.06144 0.06578 0.07116 Eigenvalues --- 0.09305 0.09658 0.10766 0.11748 0.13844 Eigenvalues --- 0.14333 0.14398 0.15511 0.15690 0.18578 Eigenvalues --- 0.19510 0.21809 0.24592 0.24891 0.25088 Eigenvalues --- 0.26108 0.28329 0.29277 0.30587 0.30766 Eigenvalues --- 0.32828 0.33434 0.33800 0.34132 0.35006 Eigenvalues --- 0.35065 0.35131 0.35525 0.36318 0.37632 Eigenvalues --- 0.40434 0.43757 0.44906 0.46377 0.49083 Eigenvalues --- 0.52059 0.52645 0.63218 1.01339 1.06208 Eigenvalues --- 1.332811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-9.95366136D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50630 0.12979 -0.55501 -0.14850 0.06741 Iteration 1 RMS(Cart)= 0.00130773 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Iteration 1 RMS(Cart)= 0.00000143 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79733 0.00004 -0.00022 0.00000 -0.00022 2.79711 R2 2.63540 -0.00020 0.00039 0.00008 0.00047 2.63587 R3 2.25253 0.00011 -0.00011 -0.00005 -0.00016 2.25237 R4 2.61030 -0.00011 -0.00056 -0.00014 -0.00069 2.60961 R5 2.01444 -0.00005 0.00006 -0.00001 0.00006 2.01450 R6 4.15740 -0.00624 0.00000 0.00000 0.00000 4.15740 R7 2.80071 -0.00025 0.00034 -0.00004 0.00030 2.80101 R8 2.01585 -0.00048 0.00001 0.00005 0.00006 2.01591 R9 5.07684 0.00009 0.00290 0.00291 0.00581 5.08265 R10 4.15740 -0.00696 0.00000 0.00000 0.00000 4.15740 R11 2.63286 -0.00003 -0.00023 -0.00006 -0.00029 2.63257 R12 2.25248 -0.00014 0.00007 0.00004 0.00011 2.25259 R13 4.31312 -0.00025 0.00363 0.00122 0.00485 4.31796 R14 2.94475 0.00023 -0.00054 -0.00005 -0.00058 2.94416 R15 2.04448 -0.00062 -0.00005 -0.00021 -0.00026 2.04422 R16 2.04974 -0.00002 0.00016 -0.00002 0.00014 2.04988 R17 2.87123 0.00038 -0.00022 0.00041 0.00019 2.87142 R18 2.05031 -0.00002 0.00008 0.00002 0.00010 2.05040 R19 2.04371 0.00005 0.00000 0.00004 0.00004 2.04375 R20 2.86864 0.00003 0.00023 0.00009 0.00032 2.86897 R21 2.02935 0.00001 0.00005 -0.00001 0.00004 2.02940 R22 2.02583 0.00002 0.00001 0.00002 0.00003 2.02586 R23 2.02612 0.00003 0.00006 0.00002 0.00007 2.02619 R24 2.02786 0.00075 -0.00047 -0.00019 -0.00066 2.02720 R25 2.60734 0.00038 -0.00068 -0.00010 -0.00079 2.60656 R26 2.62023 -0.00017 0.00056 0.00017 0.00072 2.62095 R27 2.60911 0.00040 -0.00031 -0.00004 -0.00035 2.60875 A1 1.85338 0.00002 -0.00009 0.00007 -0.00002 1.85336 A2 2.29234 0.00001 0.00006 0.00003 0.00009 2.29242 A3 2.13731 -0.00003 0.00001 -0.00008 -0.00007 2.13723 A4 1.88545 -0.00003 0.00019 -0.00003 0.00016 1.88561 A5 2.09701 0.00011 0.00021 0.00017 0.00037 2.09739 A6 2.20535 -0.00007 0.00023 -0.00006 0.00017 2.20551 A7 1.88322 -0.00002 -0.00004 0.00002 -0.00002 1.88319 A8 2.21873 -0.00099 0.00088 0.00010 0.00098 2.21970 A9 1.67548 0.00056 0.00073 0.00107 0.00181 1.67729 A10 2.08671 0.00085 -0.00099 0.00026 -0.00073 2.08599 A11 2.53352 -0.00078 -0.00064 -0.00137 -0.00201 2.53150 A12 1.85487 0.00009 0.00000 0.00008 0.00009 1.85496 A13 2.29068 -0.00002 -0.00025 -0.00005 -0.00030 2.29038 A14 2.13757 -0.00007 0.00026 -0.00003 0.00023 2.13780 A15 1.93427 -0.00007 -0.00016 -0.00013 -0.00029 1.93398 A16 1.92888 0.00019 0.00188 0.00002 0.00191 1.93079 A17 1.90306 -0.00009 -0.00046 -0.00028 -0.00074 1.90232 A18 1.95834 -0.00011 0.00022 0.00014 0.00036 1.95870 A19 1.86873 0.00005 -0.00092 0.00017 -0.00075 1.86797 A20 1.92668 -0.00024 -0.00043 0.00029 -0.00014 1.92654 A21 1.87501 0.00020 -0.00043 -0.00036 -0.00078 1.87422 A22 1.90329 -0.00013 0.00028 0.00002 0.00030 1.90359 A23 1.93532 -0.00001 0.00033 0.00017 0.00050 1.93582 A24 1.95834 0.00010 0.00001 -0.00011 -0.00010 1.95824 A25 1.86743 0.00004 -0.00023 -0.00013 -0.00036 1.86706 A26 1.86404 -0.00002 -0.00005 -0.00004 -0.00009 1.86395 A27 1.93154 0.00001 -0.00036 0.00008 -0.00027 1.93126 A28 1.43668 -0.00143 -0.00132 -0.00103 -0.00235 1.43433 A29 1.79728 -0.00112 -0.00128 -0.00100 -0.00229 1.79499 A30 2.03765 0.00005 -0.00030 -0.00013 -0.00042 2.03723 A31 2.07472 0.00003 0.00020 0.00027 0.00046 2.07518 A32 2.07822 -0.00005 0.00034 0.00006 0.00040 2.07863 A33 2.09874 -0.00004 0.00029 0.00002 0.00031 2.09905 A34 2.09090 0.00005 -0.00044 -0.00019 -0.00062 2.09028 A35 2.06871 -0.00002 0.00014 0.00005 0.00019 2.06890 A36 2.09122 -0.00003 -0.00018 -0.00008 -0.00026 2.09096 A37 2.09075 -0.00003 0.00041 0.00028 0.00069 2.09144 A38 2.07367 0.00007 -0.00017 -0.00012 -0.00029 2.07338 A39 2.03030 0.00010 -0.00028 -0.00008 -0.00036 2.02994 A40 2.09885 -0.00006 0.00011 -0.00026 -0.00016 2.09869 A41 2.07530 -0.00010 0.00072 0.00036 0.00107 2.07637 D1 -0.10634 0.00000 -0.00095 0.00025 -0.00070 -0.10704 D2 -2.82042 -0.00002 -0.00233 0.00011 -0.00222 -2.82265 D3 3.05454 -0.00001 0.00076 -0.00079 -0.00003 3.05451 D4 0.34045 -0.00003 -0.00062 -0.00093 -0.00155 0.33890 D5 0.15853 0.00004 0.00073 -0.00016 0.00057 0.15910 D6 -3.00022 0.00004 -0.00079 0.00077 -0.00002 -3.00024 D7 0.01863 -0.00004 0.00080 -0.00025 0.00055 0.01919 D8 -2.65991 0.00004 0.00147 -0.00119 0.00028 -2.65962 D9 2.71192 -0.00061 0.00058 -0.00111 -0.00053 2.71139 D10 2.69886 0.00003 0.00228 -0.00002 0.00225 2.70111 D11 0.02032 0.00012 0.00294 -0.00096 0.00198 0.02231 D12 -0.89104 -0.00054 0.00206 -0.00088 0.00117 -0.88986 D13 0.07584 0.00007 -0.00034 0.00016 -0.00017 0.07566 D14 -3.07805 0.00013 0.00139 0.00010 0.00149 -3.07656 D15 2.79558 -0.00056 -0.00039 0.00098 0.00058 2.79616 D16 -0.35831 -0.00050 0.00133 0.00091 0.00224 -0.35606 D17 -2.21079 0.00007 -0.00095 -0.00018 -0.00113 -2.21192 D18 0.91851 0.00013 0.00077 -0.00024 0.00053 0.91904 D19 -1.30977 0.00071 0.00154 0.00131 0.00285 -1.30692 D20 1.02517 0.00064 0.00200 0.00152 0.00351 1.02868 D21 -0.14748 -0.00007 -0.00026 0.00001 -0.00025 -0.14773 D22 3.00507 -0.00012 -0.00179 0.00007 -0.00172 3.00335 D23 2.17959 0.00009 -0.00155 -0.00216 -0.00371 2.17588 D24 0.12770 0.00012 -0.00163 -0.00211 -0.00374 0.12396 D25 -2.04209 0.00004 -0.00142 -0.00226 -0.00368 -2.04577 D26 0.13003 -0.00003 -0.00125 -0.00221 -0.00346 0.12657 D27 -1.92186 0.00001 -0.00133 -0.00216 -0.00349 -1.92535 D28 2.19154 -0.00007 -0.00112 -0.00231 -0.00344 2.18810 D29 -1.94496 -0.00016 -0.00055 -0.00167 -0.00222 -1.94718 D30 2.28634 -0.00012 -0.00063 -0.00162 -0.00225 2.28409 D31 0.11656 -0.00020 -0.00043 -0.00177 -0.00220 0.11436 D32 1.48589 0.00052 -0.00031 -0.00020 -0.00051 1.48538 D33 1.66330 -0.00043 -0.00090 -0.00100 -0.00189 1.66141 D34 -2.72672 0.00054 -0.00037 -0.00042 -0.00079 -2.72750 D35 -2.54931 -0.00041 -0.00095 -0.00122 -0.00217 -2.55148 D36 -0.69091 0.00069 -0.00163 -0.00060 -0.00222 -0.69313 D37 -0.51350 -0.00026 -0.00222 -0.00140 -0.00361 -0.51710 D38 -3.05888 -0.00003 0.00152 0.00159 0.00310 -3.05577 D39 0.50294 0.00013 -0.00001 0.00147 0.00146 0.50440 D40 -0.89901 -0.00003 0.00381 0.00192 0.00573 -0.89328 D41 2.66281 0.00013 0.00228 0.00181 0.00408 2.66690 D42 1.13289 0.00001 0.00223 0.00208 0.00431 1.13721 D43 -1.58847 0.00018 0.00070 0.00196 0.00266 -1.58581 D44 2.91482 0.00006 0.00007 0.00060 0.00068 2.91549 D45 -0.67935 0.00012 0.00072 0.00107 0.00179 -0.67756 D46 -1.28374 -0.00005 0.00039 0.00054 0.00093 -1.28281 D47 1.40528 0.00001 0.00104 0.00101 0.00204 1.40732 D48 0.74293 -0.00001 -0.00010 0.00041 0.00031 0.74324 D49 -2.85124 0.00005 0.00055 0.00087 0.00142 -2.84982 D50 -2.74108 -0.00004 -0.00062 -0.00034 -0.00095 -2.74203 D51 0.63852 0.00003 -0.00055 0.00025 -0.00030 0.63822 D52 -0.06265 0.00005 -0.00013 0.00010 -0.00003 -0.06268 D53 -2.96624 0.00011 -0.00005 0.00068 0.00063 -2.96561 D54 0.01346 0.00004 0.00028 0.00040 0.00068 0.01414 D55 -2.87771 0.00001 -0.00004 0.00000 -0.00003 -2.87774 D56 2.91814 -0.00003 0.00031 -0.00015 0.00016 2.91830 D57 0.02697 -0.00007 0.00000 -0.00055 -0.00055 0.02642 D58 2.77462 -0.00004 0.00008 -0.00055 -0.00048 2.77414 D59 0.06392 0.00008 -0.00125 -0.00057 -0.00182 0.06211 D60 -0.61733 -0.00001 0.00030 -0.00020 0.00010 -0.61723 D61 2.95516 0.00012 -0.00102 -0.00022 -0.00124 2.95392 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.006046 0.001800 NO RMS Displacement 0.001308 0.001200 NO Predicted change in Energy=-5.731559D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273127 -0.308240 -0.231911 2 6 0 0.557984 0.968162 -0.007716 3 6 0 -0.797281 0.703220 0.000674 4 6 0 -0.977509 -0.755383 -0.191688 5 8 0 0.301083 -1.308281 -0.206670 6 1 0 1.019555 1.893548 -0.266613 7 1 0 -1.586159 1.369978 -0.265989 8 8 0 2.430540 -0.545116 -0.389756 9 8 0 -1.962411 -1.416683 -0.308134 10 6 0 -1.074253 2.232392 2.280482 11 6 0 0.468729 2.432673 2.360536 12 1 0 -1.495874 2.833738 1.486248 13 1 0 -1.522900 2.571530 3.208050 14 1 0 0.734454 2.740771 3.366394 15 1 0 0.790878 3.220644 1.693472 16 1 0 2.284402 1.241531 1.903267 17 1 0 1.385234 -0.878549 2.717621 18 1 0 -1.044663 -1.202936 2.773496 19 1 0 -2.498776 0.568566 1.953627 20 6 0 1.229116 1.149009 2.079597 21 6 0 0.732835 -0.040729 2.570292 22 6 0 -0.641519 -0.225639 2.594592 23 6 0 -1.455695 0.772837 2.098684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480167 0.000000 3 C 2.315974 1.380944 0.000000 4 C 2.294977 2.315640 1.482231 0.000000 5 O 1.394844 2.299515 2.301202 1.393097 0.000000 6 H 2.216613 1.066028 2.188428 3.318240 3.281997 7 H 3.315583 2.196704 1.066773 2.212043 3.276930 8 O 1.191902 2.437711 3.482759 3.420270 2.269478 9 O 3.420989 3.482833 2.438623 1.192019 2.268359 10 C 4.275175 3.081935 2.759095 3.879147 4.540246 11 C 3.857517 2.785925 3.187904 4.332338 4.540197 12 H 4.526749 3.151291 2.689623 3.995743 4.821965 13 H 5.286224 4.152351 3.782111 4.787903 5.480890 14 H 4.747044 3.815482 4.222072 5.273884 5.417510 15 H 4.048788 2.832306 3.424213 4.742343 4.935747 16 H 2.825500 2.589808 3.661476 4.360799 3.858358 17 H 3.006253 3.394428 3.827161 3.749907 3.148258 18 H 3.899372 3.875214 3.373895 2.999522 3.271624 19 H 4.446641 3.653809 2.593693 2.944397 4.003580 20 C 2.732870 2.200000 2.937164 3.695218 3.482317 21 C 2.866325 2.773907 3.081826 3.326341 3.082956 22 C 3.414939 3.104186 2.759610 2.856024 3.147647 23 C 3.747915 2.920612 2.200000 2.794623 3.568190 6 7 8 9 10 6 H 0.000000 7 H 2.657794 0.000000 8 O 2.820129 4.451604 0.000000 9 O 4.455500 2.812263 4.479321 0.000000 10 C 3.314595 2.736845 5.208483 4.561305 0.000000 11 C 2.737878 3.500074 4.503337 5.277289 1.557984 12 H 3.206846 2.284968 5.509335 4.637191 1.081753 13 H 4.358556 3.676503 6.187680 5.335031 1.084749 14 H 3.741364 4.523109 5.270904 6.169251 2.170040 15 H 2.378110 3.593711 4.605354 5.752550 2.190876 16 H 2.594868 4.438852 2.910571 5.476479 3.522025 17 H 4.089486 4.773571 3.295396 4.544393 3.989752 18 H 4.805359 4.018902 4.745096 3.222482 3.470650 19 H 4.366199 2.530183 5.570448 3.056872 2.214591 20 C 2.470416 3.671018 3.226637 4.740240 2.553347 21 C 3.445529 3.925852 3.449420 4.176474 2.918327 22 C 3.928945 3.408997 4.294874 3.404285 2.515520 23 C 3.602428 2.442391 4.799183 3.292952 1.519490 11 12 13 14 15 11 C 0.000000 12 H 2.187440 0.000000 13 H 2.168904 1.741862 0.000000 14 H 1.085027 2.918553 2.269220 0.000000 15 H 1.081506 2.328492 2.840575 1.741301 0.000000 16 H 2.219140 4.123046 4.238738 2.605916 2.488275 17 H 3.454226 4.857791 4.538811 3.734153 4.266793 18 H 3.959613 4.260908 3.829378 4.366876 4.909554 19 H 3.527966 2.520964 2.556907 4.143447 4.233559 20 C 1.518192 3.258212 3.297053 2.105764 2.152398 21 C 2.496290 3.795373 3.509839 2.893185 3.377683 22 C 2.890338 3.364244 2.996217 3.359846 3.839355 23 C 2.554805 2.150350 2.114357 3.205714 3.347096 16 17 18 19 20 16 H 0.000000 17 H 2.442624 0.000000 18 H 4.220828 2.452091 0.000000 19 H 4.830549 4.214660 2.434101 0.000000 20 C 1.073910 2.131299 3.344131 3.774911 0.000000 21 C 2.120490 1.072041 2.133428 3.345866 1.379331 22 C 3.345374 2.132875 1.072213 2.119198 2.377845 23 C 3.774412 3.343806 2.127909 1.072746 2.711103 21 22 23 21 C 0.000000 22 C 1.386950 0.000000 23 C 2.382009 1.380493 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447240 1.159569 -0.227486 2 6 0 0.325049 0.687290 -1.069230 3 6 0 0.346661 -0.693472 -1.075247 4 6 0 1.469267 -1.135263 -0.214094 5 8 0 2.007462 0.019689 0.349068 6 1 0 -0.074984 1.316533 -1.831098 7 1 0 -0.012565 -1.340499 -1.843568 8 8 0 1.855870 2.256535 -0.003167 9 8 0 1.895809 -2.222524 0.024308 10 6 0 -2.369923 -0.730381 -0.594192 11 6 0 -2.388736 0.821145 -0.453739 12 1 0 -2.264696 -1.017835 -1.631731 13 1 0 -3.318502 -1.127656 -0.249154 14 1 0 -3.290181 1.118569 0.071827 15 1 0 -2.418042 1.296369 -1.424800 16 1 0 -1.032715 2.395339 0.325814 17 1 0 -0.256342 1.104796 2.248874 18 1 0 -0.350655 -1.343907 2.161086 19 1 0 -1.151988 -2.429984 0.135463 20 6 0 -1.215776 1.337700 0.360043 21 6 0 -0.803246 0.620961 1.463971 22 6 0 -0.850376 -0.764145 1.410222 23 6 0 -1.277237 -1.370292 0.245689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2388422 0.8932687 0.6717528 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6135040166 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.96D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 -0.000040 0.000197 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610519404 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000371741 -0.000273075 0.000398434 2 6 0.001919431 0.000886186 0.005703894 3 6 -0.003350210 -0.000750023 0.007205675 4 6 -0.000163764 0.000335724 -0.000327166 5 8 0.000225903 0.000153986 -0.000052973 6 1 -0.000089557 -0.000138314 -0.000265712 7 1 0.001578623 0.000498411 -0.000217956 8 8 0.000193475 -0.000055034 -0.000110618 9 8 0.000210612 0.000070117 0.000208929 10 6 0.000108879 0.000352147 -0.000298817 11 6 0.000475205 -0.000121586 -0.000370390 12 1 -0.001073856 0.000128303 0.000815668 13 1 0.000103486 -0.000055449 0.000031256 14 1 -0.000138635 -0.000024764 -0.000029239 15 1 -0.000044184 0.000030651 -0.000075128 16 1 -0.000004195 -0.000118535 -0.000046465 17 1 0.000081215 0.000044100 -0.000022431 18 1 -0.000021630 0.000003381 -0.000083075 19 1 -0.000983731 -0.000327086 0.000123927 20 6 -0.001515495 0.000119202 -0.005736838 21 6 -0.000641900 -0.000639838 0.000397300 22 6 0.000475581 -0.000167799 0.000273106 23 6 0.003026488 0.000049293 -0.007521381 ------------------------------------------------------------------- Cartesian Forces: Max 0.007521381 RMS 0.001745833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006737651 RMS 0.000861358 Search for a local minimum. Step number 35 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 24 25 26 27 28 29 30 31 32 33 34 35 DE= -8.41D-06 DEPred=-5.73D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D+00 5.7383D-02 Trust test= 1.47D+00 RLast= 1.91D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 1 0 1 1 0 1 1 1 1 1 1 1 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00450 0.00770 0.01280 0.01573 0.01734 Eigenvalues --- 0.01909 0.02012 0.02344 0.02510 0.02586 Eigenvalues --- 0.03165 0.03402 0.03993 0.04535 0.05213 Eigenvalues --- 0.05251 0.05611 0.05963 0.06599 0.07081 Eigenvalues --- 0.09356 0.09642 0.10727 0.11565 0.13845 Eigenvalues --- 0.14304 0.14441 0.15508 0.15695 0.18568 Eigenvalues --- 0.19535 0.21894 0.24218 0.24703 0.25072 Eigenvalues --- 0.25441 0.26917 0.28711 0.30654 0.30818 Eigenvalues --- 0.32871 0.33477 0.33804 0.34127 0.34971 Eigenvalues --- 0.35056 0.35139 0.35418 0.36345 0.37933 Eigenvalues --- 0.40628 0.43625 0.45042 0.46343 0.48746 Eigenvalues --- 0.51968 0.52839 0.63477 0.93864 1.06097 Eigenvalues --- 1.202111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.29137712D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.14090 -1.89189 -1.57550 1.05406 0.27243 Iteration 1 RMS(Cart)= 0.00395431 RMS(Int)= 0.00001874 Iteration 2 RMS(Cart)= 0.00002402 RMS(Int)= 0.00000559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000559 Iteration 1 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79711 0.00007 -0.00041 -0.00003 -0.00044 2.79667 R2 2.63587 -0.00028 0.00075 0.00002 0.00077 2.63665 R3 2.25237 0.00021 -0.00030 0.00004 -0.00025 2.25211 R4 2.60961 0.00001 -0.00106 -0.00007 -0.00113 2.60847 R5 2.01450 -0.00009 0.00007 0.00000 0.00007 2.01458 R6 4.15740 -0.00610 0.00000 0.00000 0.00000 4.15740 R7 2.80101 -0.00034 0.00035 -0.00009 0.00026 2.80127 R8 2.01591 -0.00052 0.00001 -0.00011 -0.00010 2.01581 R9 5.08265 0.00001 0.01231 0.00322 0.01553 5.09818 R10 4.15740 -0.00674 0.00000 0.00000 0.00000 4.15740 R11 2.63257 0.00005 -0.00049 0.00000 -0.00049 2.63208 R12 2.25259 -0.00023 0.00024 0.00000 0.00024 2.25283 R13 4.31796 -0.00028 0.00957 0.00219 0.01175 4.32971 R14 2.94416 0.00035 -0.00072 0.00012 -0.00059 2.94357 R15 2.04422 -0.00046 -0.00091 0.00013 -0.00079 2.04343 R16 2.04988 -0.00003 0.00021 0.00005 0.00026 2.05014 R17 2.87142 0.00035 0.00086 0.00006 0.00092 2.87233 R18 2.05040 -0.00007 0.00012 0.00002 0.00014 2.05054 R19 2.04375 0.00006 0.00012 -0.00002 0.00010 2.04385 R20 2.86897 -0.00001 0.00066 -0.00002 0.00064 2.86961 R21 2.02940 -0.00001 0.00006 0.00002 0.00008 2.02948 R22 2.02586 0.00001 0.00007 -0.00001 0.00006 2.02593 R23 2.02619 -0.00001 0.00010 0.00002 0.00012 2.02631 R24 2.02720 0.00100 -0.00105 0.00034 -0.00070 2.02649 R25 2.60656 0.00059 -0.00102 -0.00003 -0.00105 2.60550 R26 2.62095 -0.00032 0.00128 -0.00007 0.00121 2.62217 R27 2.60875 0.00041 -0.00061 -0.00002 -0.00063 2.60813 A1 1.85336 -0.00001 0.00002 -0.00016 -0.00014 1.85322 A2 2.29242 0.00003 0.00016 0.00003 0.00018 2.29261 A3 2.13723 -0.00002 -0.00019 0.00014 -0.00005 2.13718 A4 1.88561 -0.00005 0.00021 0.00006 0.00027 1.88589 A5 2.09739 0.00011 0.00078 -0.00008 0.00071 2.09809 A6 2.20551 -0.00005 0.00005 -0.00004 0.00001 2.20553 A7 1.88319 0.00000 -0.00002 0.00008 0.00007 1.88326 A8 2.21970 -0.00106 0.00148 -0.00057 0.00090 2.22060 A9 1.67729 0.00049 0.00344 0.00165 0.00511 1.68239 A10 2.08599 0.00088 -0.00084 0.00008 -0.00076 2.08523 A11 2.53150 -0.00073 -0.00400 -0.00140 -0.00542 2.52609 A12 1.85496 0.00005 0.00017 -0.00017 0.00000 1.85496 A13 2.29038 0.00002 -0.00046 -0.00001 -0.00048 2.28990 A14 2.13780 -0.00007 0.00032 0.00018 0.00050 2.13829 A15 1.93398 0.00000 -0.00051 0.00016 -0.00035 1.93363 A16 1.93079 0.00012 0.00278 0.00064 0.00344 1.93423 A17 1.90232 -0.00003 -0.00143 0.00015 -0.00129 1.90103 A18 1.95870 -0.00018 0.00075 -0.00014 0.00059 1.95929 A19 1.86797 0.00004 -0.00075 -0.00034 -0.00110 1.86688 A20 1.92654 -0.00013 0.00009 -0.00003 0.00004 1.92658 A21 1.87422 0.00021 -0.00168 -0.00032 -0.00198 1.87224 A22 1.90359 -0.00018 0.00023 -0.00019 0.00004 1.90362 A23 1.93582 -0.00003 0.00104 0.00003 0.00107 1.93689 A24 1.95824 0.00015 -0.00007 0.00021 0.00013 1.95838 A25 1.86706 0.00007 -0.00066 0.00007 -0.00059 1.86647 A26 1.86395 -0.00004 -0.00034 0.00026 -0.00008 1.86387 A27 1.93126 0.00003 -0.00027 -0.00038 -0.00064 1.93062 A28 1.43433 -0.00140 -0.00465 -0.00125 -0.00591 1.42842 A29 1.79499 -0.00109 -0.00462 -0.00090 -0.00554 1.78945 A30 2.03723 0.00011 -0.00056 -0.00002 -0.00058 2.03665 A31 2.07518 -0.00002 0.00078 0.00013 0.00091 2.07609 A32 2.07863 -0.00006 0.00068 -0.00019 0.00050 2.07912 A33 2.09905 -0.00008 0.00046 -0.00016 0.00030 2.09935 A34 2.09028 0.00011 -0.00116 0.00013 -0.00103 2.08925 A35 2.06890 -0.00005 0.00059 0.00007 0.00065 2.06955 A36 2.09096 -0.00003 -0.00060 0.00001 -0.00059 2.09037 A37 2.09144 -0.00011 0.00107 0.00000 0.00107 2.09251 A38 2.07338 0.00015 -0.00044 -0.00003 -0.00047 2.07291 A39 2.02994 0.00016 -0.00059 0.00006 -0.00052 2.02942 A40 2.09869 -0.00005 -0.00071 -0.00022 -0.00094 2.09775 A41 2.07637 -0.00019 0.00202 -0.00007 0.00195 2.07832 D1 -0.10704 0.00005 -0.00075 0.00039 -0.00037 -0.10741 D2 -2.82265 0.00003 -0.00295 0.00051 -0.00244 -2.82509 D3 3.05451 -0.00002 0.00011 0.00014 0.00026 3.05476 D4 0.33890 -0.00004 -0.00208 0.00026 -0.00182 0.33709 D5 0.15910 0.00002 0.00074 0.00005 0.00079 0.15990 D6 -3.00024 0.00008 -0.00003 0.00027 0.00024 -3.00000 D7 0.01919 -0.00010 0.00046 -0.00063 -0.00017 0.01902 D8 -2.65962 0.00000 -0.00066 0.00026 -0.00040 -2.66002 D9 2.71139 -0.00065 -0.00181 -0.00091 -0.00273 2.70867 D10 2.70111 -0.00003 0.00307 -0.00077 0.00229 2.70341 D11 0.02231 0.00008 0.00195 0.00011 0.00206 0.02437 D12 -0.88986 -0.00057 0.00079 -0.00105 -0.00027 -0.89013 D13 0.07566 0.00011 0.00003 0.00066 0.00069 0.07636 D14 -3.07656 0.00009 0.00286 -0.00010 0.00276 -3.07380 D15 2.79616 -0.00057 0.00176 -0.00035 0.00139 2.79756 D16 -0.35606 -0.00059 0.00458 -0.00111 0.00346 -0.35260 D17 -2.21192 0.00015 -0.00154 -0.00117 -0.00271 -2.21464 D18 0.91904 0.00012 0.00128 -0.00193 -0.00064 0.91839 D19 -1.30692 0.00069 0.00545 0.00193 0.00738 -1.29954 D20 1.02868 0.00061 0.00649 0.00343 0.00992 1.03860 D21 -0.14773 -0.00009 -0.00046 -0.00043 -0.00090 -0.14862 D22 3.00335 -0.00007 -0.00297 0.00024 -0.00273 3.00061 D23 2.17588 0.00006 -0.00766 -0.00281 -0.01046 2.16542 D24 0.12396 0.00011 -0.00760 -0.00280 -0.01039 0.11357 D25 -2.04577 -0.00002 -0.00798 -0.00248 -0.01045 -2.05622 D26 0.12657 -0.00003 -0.00750 -0.00285 -0.01035 0.11622 D27 -1.92535 0.00002 -0.00744 -0.00284 -0.01028 -1.93563 D28 2.18810 -0.00011 -0.00782 -0.00252 -0.01034 2.17776 D29 -1.94718 -0.00016 -0.00493 -0.00247 -0.00741 -1.95458 D30 2.28409 -0.00011 -0.00487 -0.00246 -0.00734 2.27675 D31 0.11436 -0.00023 -0.00525 -0.00214 -0.00740 0.10696 D32 1.48538 0.00050 -0.00094 -0.00077 -0.00170 1.48368 D33 1.66141 -0.00046 -0.00377 -0.00233 -0.00608 1.65533 D34 -2.72750 0.00054 -0.00157 -0.00044 -0.00200 -2.72951 D35 -2.55148 -0.00041 -0.00440 -0.00200 -0.00638 -2.55786 D36 -0.69313 0.00074 -0.00394 -0.00103 -0.00496 -0.69810 D37 -0.51710 -0.00022 -0.00677 -0.00259 -0.00934 -0.52645 D38 -3.05577 -0.00005 0.00607 0.00126 0.00733 -3.04844 D39 0.50440 0.00018 0.00375 0.00186 0.00561 0.51001 D40 -0.89328 -0.00013 0.01029 0.00197 0.01227 -0.88101 D41 2.66690 0.00010 0.00797 0.00257 0.01054 2.67744 D42 1.13721 -0.00004 0.00848 0.00137 0.00986 1.14706 D43 -1.58581 0.00020 0.00616 0.00196 0.00813 -1.57767 D44 2.91549 0.00011 0.00208 0.00172 0.00380 2.91929 D45 -0.67756 0.00015 0.00433 0.00150 0.00583 -0.67173 D46 -1.28281 -0.00006 0.00210 0.00177 0.00387 -1.27894 D47 1.40732 -0.00002 0.00434 0.00155 0.00590 1.41322 D48 0.74324 0.00001 0.00098 0.00181 0.00279 0.74603 D49 -2.84982 0.00005 0.00322 0.00159 0.00482 -2.84500 D50 -2.74203 -0.00004 -0.00158 0.00004 -0.00155 -2.74358 D51 0.63822 0.00003 -0.00089 -0.00015 -0.00104 0.63718 D52 -0.06268 0.00005 0.00039 -0.00014 0.00026 -0.06243 D53 -2.96561 0.00011 0.00109 -0.00033 0.00076 -2.96485 D54 0.01414 0.00001 -0.00007 -0.00060 -0.00067 0.01347 D55 -2.87774 0.00001 -0.00040 -0.00049 -0.00089 -2.87863 D56 2.91830 -0.00008 -0.00054 -0.00044 -0.00098 2.91732 D57 0.02642 -0.00009 -0.00087 -0.00033 -0.00121 0.02521 D58 2.77414 -0.00006 -0.00038 -0.00046 -0.00084 2.77330 D59 0.06211 0.00010 -0.00212 0.00011 -0.00201 0.06010 D60 -0.61723 -0.00004 -0.00029 -0.00057 -0.00086 -0.61810 D61 2.95392 0.00012 -0.00204 0.00001 -0.00202 2.95189 Item Value Threshold Converged? Maximum Force 0.001002 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.016404 0.001800 NO RMS Displacement 0.003962 0.001200 NO Predicted change in Energy=-1.090959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273103 -0.311053 -0.231114 2 6 0 0.560250 0.966477 -0.007600 3 6 0 -0.794968 0.704426 0.000354 4 6 0 -0.978236 -0.753949 -0.191913 5 8 0 0.298913 -1.309564 -0.205482 6 1 0 1.023732 1.891490 -0.264576 7 1 0 -1.583003 1.372108 -0.266271 8 8 0 2.430008 -0.550240 -0.388186 9 8 0 -1.964838 -1.412467 -0.311026 10 6 0 -1.075183 2.231624 2.282644 11 6 0 0.467431 2.434195 2.357739 12 1 0 -1.504283 2.835495 1.494929 13 1 0 -1.519520 2.564761 3.214612 14 1 0 0.735470 2.746937 3.361626 15 1 0 0.787891 3.219660 1.686831 16 1 0 2.284412 1.243643 1.904350 17 1 0 1.385790 -0.876856 2.718870 18 1 0 -1.042939 -1.204300 2.771743 19 1 0 -2.498144 0.568093 1.948928 20 6 0 1.229088 1.150145 2.080202 21 6 0 0.733267 -0.039251 2.570625 22 6 0 -0.641496 -0.226092 2.593607 23 6 0 -1.455848 0.771762 2.097663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479933 0.000000 3 C 2.315533 1.380344 0.000000 4 C 2.294825 2.315335 1.482367 0.000000 5 O 1.395253 2.299526 2.301108 1.392839 0.000000 6 H 2.216867 1.066068 2.187916 3.318359 3.282621 7 H 3.315360 2.196584 1.066718 2.211649 3.276685 8 O 1.191767 2.437472 3.482185 3.419963 2.269696 9 O 3.421077 3.482458 2.438604 1.192148 2.268545 10 C 4.277690 3.085524 2.760381 3.878979 4.540806 11 C 3.858452 2.785254 3.184810 4.330698 4.540290 12 H 4.538046 3.164351 2.697839 4.000784 4.829537 13 H 5.286026 4.154829 3.783817 4.786568 5.478516 14 H 4.748487 3.814764 4.220455 5.274526 5.419414 15 H 4.047206 2.828383 3.417023 4.736924 4.932932 16 H 2.828432 2.589422 3.660401 4.362288 3.861666 17 H 3.005867 3.393086 3.827073 3.751850 3.149663 18 H 3.896036 3.873918 3.374214 2.998376 3.267341 19 H 4.443848 3.652463 2.591590 2.939577 3.998825 20 C 2.734816 2.200000 2.936194 3.695993 3.484214 21 C 2.866189 2.772845 3.081371 3.327409 3.083687 22 C 3.413496 3.103658 2.759416 2.855021 3.145343 23 C 3.747381 2.921421 2.200000 2.792502 3.565891 6 7 8 9 10 6 H 0.000000 7 H 2.657975 0.000000 8 O 2.820450 4.451353 0.000000 9 O 4.455316 2.810988 4.479292 0.000000 10 C 3.318052 2.737448 5.211378 4.560483 0.000000 11 C 2.735057 3.495389 4.505404 5.275893 1.557669 12 H 3.221469 2.291184 5.521591 4.638832 1.081334 13 H 4.361900 3.680081 6.187257 5.333551 1.084887 14 H 3.736874 4.519636 5.272943 6.170954 2.169842 15 H 2.372267 3.584578 4.605908 5.746786 2.191404 16 H 2.590996 4.436778 2.914607 5.478954 3.522228 17 H 4.086047 4.773116 3.294066 4.549050 3.988650 18 H 4.803569 4.019835 4.740707 3.224390 3.470710 19 H 4.365157 2.528049 5.567715 3.051954 2.214390 20 C 2.467742 3.669205 3.229003 4.741953 2.553477 21 C 3.442455 3.924923 3.448855 4.179642 2.917241 22 C 3.927639 3.408751 4.293052 3.405233 2.514985 23 C 3.603093 2.442287 4.798647 3.291156 1.519974 11 12 13 14 15 11 C 0.000000 12 H 2.189325 0.000000 13 H 2.167776 1.740931 0.000000 14 H 1.085100 2.917001 2.267109 0.000000 15 H 1.081557 2.332053 2.843791 1.741020 0.000000 16 H 2.219098 4.129871 4.234624 2.604375 2.488279 17 H 3.454975 4.861286 4.531149 3.737369 4.266618 18 H 3.961220 4.261811 3.824798 4.372982 4.909215 19 H 3.527620 2.516941 2.558582 4.147209 4.230547 20 C 1.518530 3.264088 3.292852 2.106051 2.152275 21 C 2.496783 3.798410 3.502949 2.896296 3.377066 22 C 2.891795 3.365236 2.990892 3.365232 3.839087 23 C 2.555450 2.150495 2.113403 3.209485 3.345945 16 17 18 19 20 16 H 0.000000 17 H 2.442842 0.000000 18 H 4.220908 2.451273 0.000000 19 H 4.830238 4.214929 2.436395 0.000000 20 C 1.073953 2.131005 3.344211 3.774689 0.000000 21 C 2.120328 1.072075 2.133705 3.346250 1.378774 22 C 3.346062 2.132855 1.072278 2.119784 2.378381 23 C 3.774863 3.343463 2.128309 1.072373 2.711524 21 22 23 21 C 0.000000 22 C 1.387592 0.000000 23 C 2.381945 1.380161 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448566 1.158749 -0.227265 2 6 0 0.326062 0.687709 -1.068874 3 6 0 0.345810 -0.692480 -1.074949 4 6 0 1.468007 -1.135954 -0.213894 5 8 0 2.007204 0.017906 0.349909 6 1 0 -0.074981 1.317525 -1.829792 7 1 0 -0.014272 -1.339725 -1.842610 8 8 0 1.858385 2.255089 -0.002771 9 8 0 1.894259 -2.223990 0.022126 10 6 0 -2.371438 -0.731826 -0.590473 11 6 0 -2.388081 0.820084 -0.457691 12 1 0 -2.273781 -1.028014 -1.625857 13 1 0 -3.318495 -1.125351 -0.236635 14 1 0 -3.290876 1.121657 0.063324 15 1 0 -2.413293 1.291667 -1.430697 16 1 0 -1.034674 2.396693 0.321405 17 1 0 -0.257741 1.109667 2.246870 18 1 0 -0.348018 -1.338519 2.163347 19 1 0 -1.148660 -2.428673 0.136882 20 6 0 -1.216859 1.338931 0.357766 21 6 0 -0.804126 0.624472 1.462399 22 6 0 -0.849230 -0.761445 1.411314 23 6 0 -1.276043 -1.369735 0.248276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2389686 0.8932163 0.6716476 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.6146127357 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000423 -0.000052 0.000198 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610544811 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000527505 -0.000444581 0.000612682 2 6 0.002002816 0.001261197 0.005587572 3 6 -0.003673706 -0.000997848 0.006989571 4 6 -0.000402811 0.000420971 -0.000640387 5 8 0.000420625 0.000231879 -0.000076645 6 1 -0.000087755 -0.000239744 -0.000382780 7 1 0.001601765 0.000607304 -0.000193788 8 8 0.000340709 -0.000099210 -0.000171848 9 8 0.000396462 0.000113399 0.000369003 10 6 -0.000292931 -0.000128344 0.000347320 11 6 0.000787238 -0.000178984 -0.000546556 12 1 -0.000837353 0.000283095 0.000418258 13 1 0.000063761 -0.000041121 -0.000029750 14 1 -0.000191443 -0.000063754 -0.000080063 15 1 -0.000125756 0.000033871 -0.000094571 16 1 -0.000022834 -0.000159515 -0.000004981 17 1 0.000127816 0.000091697 -0.000047806 18 1 -0.000054360 0.000068337 -0.000139739 19 1 -0.001235031 -0.000504705 0.000259318 20 6 -0.001449879 0.000425316 -0.005653019 21 6 -0.001044854 -0.001019257 0.000644523 22 6 0.000814831 -0.000153335 0.000282738 23 6 0.003390195 0.000493331 -0.007449050 ------------------------------------------------------------------- Cartesian Forces: Max 0.007449050 RMS 0.001763423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006388117 RMS 0.000840504 Search for a local minimum. Step number 36 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 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -2.54D-05 DEPred=-1.09D-05 R= 2.33D+00 TightC=F SS= 1.41D+00 RLast= 4.92D-02 DXNew= 5.0454D+00 1.4768D-01 Trust test= 2.33D+00 RLast= 4.92D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 1 1 0 1 1 1 1 1 1 ITU= 1 0 0 0 0 0 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00303 0.00731 0.01261 0.01556 0.01757 Eigenvalues --- 0.01943 0.02013 0.02372 0.02470 0.02568 Eigenvalues --- 0.03164 0.03383 0.03678 0.04476 0.05105 Eigenvalues --- 0.05383 0.05712 0.05802 0.06653 0.07083 Eigenvalues --- 0.09402 0.09634 0.10699 0.11445 0.13863 Eigenvalues --- 0.14297 0.14475 0.15510 0.15682 0.18563 Eigenvalues --- 0.19528 0.20884 0.22787 0.24680 0.25042 Eigenvalues --- 0.25311 0.26712 0.28790 0.30610 0.30889 Eigenvalues --- 0.32887 0.33460 0.33812 0.34128 0.34984 Eigenvalues --- 0.35051 0.35143 0.35421 0.36361 0.38312 Eigenvalues --- 0.41056 0.43582 0.45103 0.46128 0.48267 Eigenvalues --- 0.51961 0.52951 0.65542 0.83497 1.05921 Eigenvalues --- 1.167671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.83175311D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.38066 -5.68917 1.26047 1.49923 -0.45119 Iteration 1 RMS(Cart)= 0.01244248 RMS(Int)= 0.00014659 Iteration 2 RMS(Cart)= 0.00021128 RMS(Int)= 0.00003546 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003546 Iteration 1 RMS(Cart)= 0.00001909 RMS(Int)= 0.00000372 Iteration 2 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79667 0.00017 -0.00071 0.00025 -0.00046 2.79621 R2 2.63665 -0.00040 0.00107 -0.00012 0.00096 2.63761 R3 2.25211 0.00037 -0.00031 -0.00002 -0.00033 2.25179 R4 2.60847 0.00023 -0.00164 0.00031 -0.00134 2.60713 R5 2.01458 -0.00015 0.00010 -0.00009 0.00001 2.01458 R6 4.15740 -0.00591 0.00000 0.00000 0.00000 4.15740 R7 2.80127 -0.00043 -0.00026 0.00027 0.00000 2.80127 R8 2.01581 -0.00050 -0.00040 0.00019 -0.00017 2.01564 R9 5.09818 -0.00012 0.03524 0.00517 0.04033 5.13851 R10 4.15740 -0.00639 0.00000 0.00000 0.00000 4.15740 R11 2.63208 0.00019 -0.00073 0.00011 -0.00062 2.63147 R12 2.25283 -0.00043 0.00046 -0.00014 0.00032 2.25316 R13 4.32971 -0.00033 0.02418 0.00599 0.03017 4.35988 R14 2.94357 0.00045 -0.00014 -0.00025 -0.00040 2.94317 R15 2.04343 -0.00009 -0.00180 0.00084 -0.00100 2.04242 R16 2.05014 -0.00006 0.00039 0.00005 0.00045 2.05059 R17 2.87233 0.00013 0.00280 -0.00084 0.00195 2.87429 R18 2.05054 -0.00014 0.00022 -0.00017 0.00005 2.05059 R19 2.04385 0.00005 0.00021 0.00000 0.00021 2.04405 R20 2.86961 -0.00011 0.00109 -0.00013 0.00095 2.87056 R21 2.02948 -0.00004 0.00014 -0.00003 0.00011 2.02959 R22 2.02593 0.00000 0.00013 0.00004 0.00017 2.02609 R23 2.02631 -0.00007 0.00025 -0.00013 0.00013 2.02644 R24 2.02649 0.00126 -0.00020 0.00014 -0.00007 2.02642 R25 2.60550 0.00083 -0.00110 0.00020 -0.00090 2.60460 R26 2.62217 -0.00065 0.00172 -0.00047 0.00127 2.62344 R27 2.60813 0.00046 -0.00068 0.00031 -0.00036 2.60776 A1 1.85322 -0.00002 -0.00033 0.00022 -0.00011 1.85310 A2 2.29261 0.00005 0.00033 0.00016 0.00049 2.29310 A3 2.13718 -0.00003 0.00002 -0.00038 -0.00037 2.13681 A4 1.88589 -0.00009 0.00029 0.00001 0.00029 1.88618 A5 2.09809 0.00010 0.00125 -0.00023 0.00102 2.09911 A6 2.20553 0.00001 -0.00063 0.00030 -0.00031 2.20521 A7 1.88326 0.00002 0.00037 -0.00028 0.00012 1.88338 A8 2.22060 -0.00113 -0.00029 -0.00086 -0.00121 2.21939 A9 1.68239 0.00041 0.01221 0.00255 0.01486 1.69725 A10 2.08523 0.00092 0.00028 0.00018 0.00049 2.08572 A11 2.52609 -0.00066 -0.01311 -0.00256 -0.01574 2.51035 A12 1.85496 0.00001 -0.00022 0.00028 0.00005 1.85501 A13 2.28990 0.00010 -0.00068 0.00016 -0.00051 2.28940 A14 2.13829 -0.00012 0.00089 -0.00044 0.00046 2.13875 A15 1.93363 0.00008 -0.00035 -0.00016 -0.00051 1.93312 A16 1.93423 0.00001 0.00537 0.00063 0.00607 1.94029 A17 1.90103 0.00005 -0.00216 0.00009 -0.00208 1.89894 A18 1.95929 -0.00028 0.00076 0.00018 0.00085 1.96014 A19 1.86688 0.00002 -0.00113 -0.00071 -0.00185 1.86503 A20 1.92658 0.00000 0.00094 -0.00053 0.00037 1.92695 A21 1.87224 0.00024 -0.00427 0.00029 -0.00392 1.86832 A22 1.90362 -0.00022 -0.00067 -0.00010 -0.00076 1.90286 A23 1.93689 -0.00009 0.00191 -0.00020 0.00174 1.93863 A24 1.95838 0.00017 0.00055 -0.00002 0.00044 1.95882 A25 1.86647 0.00010 -0.00084 -0.00011 -0.00096 1.86551 A26 1.86387 -0.00007 0.00030 -0.00013 0.00020 1.86408 A27 1.93062 0.00010 -0.00138 0.00055 -0.00082 1.92980 A28 1.42842 -0.00136 -0.01289 -0.00188 -0.01480 1.41362 A29 1.78945 -0.00106 -0.01182 -0.00093 -0.01301 1.77644 A30 2.03665 0.00014 -0.00065 -0.00044 -0.00108 2.03557 A31 2.07609 -0.00001 0.00174 0.00114 0.00284 2.07893 A32 2.07912 -0.00010 0.00033 0.00011 0.00045 2.07958 A33 2.09935 -0.00010 0.00002 -0.00022 -0.00019 2.09916 A34 2.08925 0.00023 -0.00148 0.00015 -0.00132 2.08792 A35 2.06955 -0.00016 0.00140 -0.00025 0.00113 2.07068 A36 2.09037 -0.00002 -0.00106 0.00035 -0.00071 2.08967 A37 2.09251 -0.00021 0.00182 0.00004 0.00186 2.09437 A38 2.07291 0.00023 -0.00086 -0.00005 -0.00092 2.07200 A39 2.02942 0.00023 -0.00060 0.00026 -0.00030 2.02912 A40 2.09775 0.00003 -0.00279 0.00011 -0.00274 2.09501 A41 2.07832 -0.00036 0.00331 -0.00085 0.00248 2.08080 D1 -0.10741 0.00011 0.00088 0.00075 0.00165 -0.10576 D2 -2.82509 0.00009 -0.00086 0.00048 -0.00036 -2.82545 D3 3.05476 -0.00003 -0.00002 0.00123 0.00121 3.05597 D4 0.33709 -0.00006 -0.00177 0.00096 -0.00080 0.33628 D5 0.15990 -0.00001 0.00089 -0.00054 0.00035 0.16025 D6 -3.00000 0.00012 0.00170 -0.00096 0.00075 -2.99925 D7 0.01902 -0.00017 -0.00218 -0.00069 -0.00289 0.01613 D8 -2.66002 -0.00004 -0.00313 0.00142 -0.00171 -2.66172 D9 2.70867 -0.00069 -0.00833 -0.00205 -0.01034 2.69833 D10 2.70341 -0.00011 0.00031 -0.00058 -0.00029 2.70311 D11 0.02437 0.00002 -0.00064 0.00153 0.00089 0.02526 D12 -0.89013 -0.00063 -0.00584 -0.00193 -0.00774 -0.89787 D13 0.07636 0.00015 0.00277 0.00037 0.00316 0.07952 D14 -3.07380 0.00003 0.00416 0.00013 0.00431 -3.06949 D15 2.79756 -0.00058 0.00345 -0.00185 0.00157 2.79913 D16 -0.35260 -0.00071 0.00484 -0.00209 0.00271 -0.34988 D17 -2.21464 0.00024 -0.00552 -0.00090 -0.00639 -2.22103 D18 0.91839 0.00011 -0.00413 -0.00114 -0.00524 0.91315 D19 -1.29954 0.00062 0.01620 0.00405 0.02034 -1.27920 D20 1.03860 0.00050 0.02246 0.00482 0.02726 1.06586 D21 -0.14862 -0.00010 -0.00219 0.00012 -0.00208 -0.15070 D22 3.00061 0.00001 -0.00343 0.00033 -0.00310 2.99751 D23 2.16542 0.00003 -0.02453 -0.00490 -0.02940 2.13602 D24 0.11357 0.00010 -0.02422 -0.00459 -0.02879 0.08478 D25 -2.05622 -0.00009 -0.02426 -0.00514 -0.02937 -2.08559 D26 0.11622 -0.00003 -0.02497 -0.00445 -0.02941 0.08680 D27 -1.93563 0.00004 -0.02466 -0.00414 -0.02880 -1.96443 D28 2.17776 -0.00015 -0.02470 -0.00469 -0.02938 2.14838 D29 -1.95458 -0.00018 -0.01871 -0.00498 -0.02371 -1.97829 D30 2.27675 -0.00011 -0.01840 -0.00467 -0.02310 2.25365 D31 0.10696 -0.00030 -0.01844 -0.00522 -0.02368 0.08328 D32 1.48368 0.00044 -0.00411 -0.00132 -0.00543 1.47825 D33 1.65533 -0.00048 -0.01491 -0.00421 -0.01908 1.63625 D34 -2.72951 0.00052 -0.00442 -0.00130 -0.00569 -2.73520 D35 -2.55786 -0.00041 -0.01522 -0.00418 -0.01934 -2.57720 D36 -0.69810 0.00081 -0.00964 -0.00163 -0.01120 -0.70929 D37 -0.52645 -0.00012 -0.02044 -0.00452 -0.02485 -0.55129 D38 -3.04844 -0.00008 0.01580 0.00187 0.01768 -3.03077 D39 0.51001 0.00026 0.01517 0.00330 0.01848 0.52849 D40 -0.88101 -0.00028 0.02405 0.00243 0.02649 -0.85452 D41 2.67744 0.00005 0.02342 0.00386 0.02730 2.70474 D42 1.14706 -0.00012 0.02078 0.00147 0.02227 1.16933 D43 -1.57767 0.00021 0.02015 0.00290 0.02307 -1.55460 D44 2.91929 0.00015 0.01015 0.00220 0.01235 2.93164 D45 -0.67173 0.00017 0.01350 0.00407 0.01760 -0.65413 D46 -1.27894 -0.00007 0.00983 0.00198 0.01181 -1.26714 D47 1.41322 -0.00005 0.01319 0.00386 0.01706 1.43027 D48 0.74603 0.00006 0.00829 0.00206 0.01035 0.75638 D49 -2.84500 0.00008 0.01165 0.00394 0.01560 -2.82940 D50 -2.74358 -0.00005 -0.00212 -0.00180 -0.00394 -2.74752 D51 0.63718 0.00006 -0.00164 -0.00031 -0.00197 0.63521 D52 -0.06243 0.00003 0.00108 -0.00001 0.00107 -0.06135 D53 -2.96485 0.00014 0.00157 0.00148 0.00304 -2.96181 D54 0.01347 0.00000 -0.00262 0.00108 -0.00153 0.01194 D55 -2.87863 0.00001 -0.00241 -0.00045 -0.00287 -2.88150 D56 2.91732 -0.00016 -0.00289 -0.00045 -0.00333 2.91399 D57 0.02521 -0.00014 -0.00268 -0.00198 -0.00467 0.02054 D58 2.77330 -0.00009 -0.00307 -0.00102 -0.00409 2.76921 D59 0.06010 0.00011 -0.00275 0.00018 -0.00256 0.05754 D60 -0.61810 -0.00008 -0.00370 0.00055 -0.00312 -0.62122 D61 2.95189 0.00012 -0.00339 0.00176 -0.00159 2.95030 Item Value Threshold Converged? Maximum Force 0.001260 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.046703 0.001800 NO RMS Displacement 0.012523 0.001200 NO Predicted change in Energy=-6.800560D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271891 -0.320942 -0.226416 2 6 0 0.567580 0.961759 -0.007079 3 6 0 -0.788815 0.709675 -0.001464 4 6 0 -0.982528 -0.747161 -0.195164 5 8 0 0.289979 -1.312631 -0.203003 6 1 0 1.037882 1.883650 -0.262893 7 1 0 -1.570569 1.383810 -0.269980 8 8 0 2.427259 -0.569139 -0.379459 9 8 0 -1.974093 -1.397398 -0.320131 10 6 0 -1.079011 2.228142 2.290277 11 6 0 0.463003 2.438761 2.349502 12 1 0 -1.527120 2.839252 1.519643 13 1 0 -1.511657 2.544257 3.233879 14 1 0 0.737305 2.765846 3.347136 15 1 0 0.775785 3.217084 1.666578 16 1 0 2.284541 1.251116 1.907940 17 1 0 1.390492 -0.870613 2.723754 18 1 0 -1.035768 -1.209092 2.766328 19 1 0 -2.496101 0.562262 1.939069 20 6 0 1.229164 1.154622 2.082205 21 6 0 0.735700 -0.035168 2.572711 22 6 0 -0.638919 -0.228485 2.590704 23 6 0 -1.455103 0.767437 2.094419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479691 0.000000 3 C 2.315013 1.379633 0.000000 4 C 2.294568 2.314869 1.482368 0.000000 5 O 1.395760 2.299631 2.300899 1.392513 0.000000 6 H 2.217276 1.066071 2.187095 3.317802 3.283163 7 H 3.314763 2.195205 1.066629 2.211883 3.276724 8 O 1.191595 2.437360 3.481577 3.419401 2.269776 9 O 3.421103 3.481914 2.438481 1.192319 2.268683 10 C 4.284660 3.097230 2.764423 3.878035 4.541768 11 C 3.860778 2.783153 3.175504 4.326082 4.540722 12 H 4.568370 3.200566 2.719183 4.012418 4.848452 13 H 5.284992 4.163092 3.788883 4.782441 5.471164 14 H 4.752295 3.812387 4.215448 5.277019 5.425639 15 H 4.043163 2.816197 3.393735 4.719426 4.924394 16 H 2.837658 2.588239 3.658484 4.369199 3.873908 17 H 3.003282 3.390017 3.830600 3.763847 3.157913 18 H 3.882089 3.869768 3.376881 2.997775 3.253498 19 H 4.434764 3.651470 2.588865 2.925824 3.983207 20 C 2.740228 2.200000 2.934603 3.700645 3.491645 21 C 2.864311 2.770820 3.083069 3.334723 3.087907 22 C 3.405276 3.101741 2.760787 2.854497 3.137359 23 C 3.742638 2.923235 2.200000 2.785593 3.556704 6 7 8 9 10 6 H 0.000000 7 H 2.655919 0.000000 8 O 2.821370 4.450688 0.000000 9 O 4.454272 2.810776 4.478998 0.000000 10 C 3.334455 2.740337 5.219790 4.556308 0.000000 11 C 2.731893 3.479946 4.511429 5.270910 1.557458 12 H 3.266472 2.307152 5.555252 4.640447 1.080803 13 H 4.377666 3.691495 6.185831 5.327427 1.085124 14 H 3.728395 4.507753 5.278786 6.175202 2.169119 15 H 2.360000 3.551975 4.609677 5.727327 2.192550 16 H 2.582010 4.429765 2.926755 5.487704 3.523385 17 H 4.078033 4.776269 3.285681 4.567621 3.986054 18 H 4.800131 4.028439 4.722083 3.231430 3.470313 19 H 4.368494 2.532084 5.558337 3.035909 2.215096 20 C 2.463241 3.663852 3.235209 4.748145 2.554097 21 C 3.437125 3.925973 3.444097 4.191322 2.914707 22 C 3.926295 3.413353 4.282448 3.409107 2.513752 23 C 3.608023 2.446146 4.793667 3.284191 1.521008 11 12 13 14 15 11 C 0.000000 12 H 2.193091 0.000000 13 H 2.166226 1.739502 0.000000 14 H 1.085127 2.910797 2.262688 0.000000 15 H 1.081667 2.338315 2.853335 1.740509 0.000000 16 H 2.218891 4.147494 4.223913 2.599929 2.489905 17 H 3.457203 4.870876 4.510435 3.746877 4.266702 18 H 3.965714 4.264356 3.812178 4.391042 4.907362 19 H 3.527889 2.509886 2.563975 4.158527 4.222270 20 C 1.519033 3.278956 3.281697 2.106660 2.152219 21 C 2.498902 3.806783 3.484421 2.906099 3.376363 22 C 2.895964 3.368542 2.977153 3.381153 3.837621 23 C 2.556858 2.151272 2.111553 3.220185 3.340760 16 17 18 19 20 16 H 0.000000 17 H 2.442664 0.000000 18 H 4.220652 2.450126 0.000000 19 H 4.830117 4.215977 2.440210 0.000000 20 C 1.074011 2.130537 3.344411 3.774782 0.000000 21 C 2.120225 1.072163 2.133936 3.347083 1.378297 22 C 3.346940 2.132730 1.072345 2.121092 2.379347 23 C 3.775402 3.343154 2.129312 1.072337 2.712075 21 22 23 21 C 0.000000 22 C 1.388263 0.000000 23 C 2.381713 1.379969 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450602 1.156681 -0.226257 2 6 0 0.328390 0.688280 -1.069303 3 6 0 0.343959 -0.691255 -1.074643 4 6 0 1.465809 -1.137808 -0.214726 5 8 0 2.006540 0.013970 0.351057 6 1 0 -0.071531 1.318625 -1.830377 7 1 0 -0.018414 -1.336735 -1.842587 8 8 0 1.862790 2.251718 -0.000659 9 8 0 1.891022 -2.227153 0.017969 10 6 0 -2.374835 -0.741048 -0.576931 11 6 0 -2.386991 0.812802 -0.471691 12 1 0 -2.296901 -1.061972 -1.606041 13 1 0 -3.316585 -1.124608 -0.198139 14 1 0 -3.294452 1.126012 0.034189 15 1 0 -2.400531 1.268985 -1.452363 16 1 0 -1.044401 2.400719 0.302549 17 1 0 -0.264804 1.131942 2.238794 18 1 0 -0.337805 -1.316215 2.173118 19 1 0 -1.135406 -2.426181 0.151625 20 6 0 -1.222474 1.342520 0.347309 21 6 0 -0.808008 0.638305 1.457265 22 6 0 -0.843919 -0.748905 1.416857 23 6 0 -1.269532 -1.367715 0.259168 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2390529 0.8931086 0.6715117 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.5846216932 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002002 -0.000120 0.000083 Ang= 0.23 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610618468 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000707515 -0.000688697 0.000682910 2 6 0.002237628 0.001704975 0.005656290 3 6 -0.003959524 -0.001194731 0.006715528 4 6 -0.000812081 0.000423352 -0.000865952 5 8 0.000683356 0.000418483 -0.000087503 6 1 -0.000045367 -0.000345453 -0.000527760 7 1 0.001449259 0.000627889 -0.000047360 8 8 0.000555871 -0.000104574 -0.000183345 9 8 0.000585995 0.000166612 0.000492757 10 6 -0.000975883 -0.001104735 0.001265916 11 6 0.001132261 -0.000226427 -0.000730319 12 1 -0.000355620 0.000452284 -0.000201682 13 1 0.000011610 -0.000007986 -0.000140631 14 1 -0.000206423 -0.000090399 -0.000114908 15 1 -0.000208414 -0.000009328 -0.000104066 16 1 -0.000028990 -0.000195979 0.000133531 17 1 0.000177078 0.000180840 -0.000053899 18 1 -0.000105289 0.000150310 -0.000232627 19 1 -0.001221629 -0.000654968 0.000447302 20 6 -0.001473005 0.000752212 -0.005881619 21 6 -0.001522753 -0.001446560 0.000864254 22 6 0.001135071 0.000027750 0.000260685 23 6 0.003654363 0.001165129 -0.007347501 ------------------------------------------------------------------- Cartesian Forces: Max 0.007347501 RMS 0.001828448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006012281 RMS 0.000828285 Search for a local minimum. Step number 37 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 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -7.37D-05 DEPred=-6.80D-06 R= 1.08D+01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 5.0454D+00 3.9984D-01 Trust test= 1.08D+01 RLast= 1.33D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 1 1 0 1 1 1 1 1 ITU= 1 1 0 0 0 0 0 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00181 0.00726 0.01233 0.01562 0.01802 Eigenvalues --- 0.01971 0.02025 0.02382 0.02457 0.02581 Eigenvalues --- 0.03178 0.03235 0.03517 0.04438 0.05045 Eigenvalues --- 0.05390 0.05642 0.06094 0.06730 0.07089 Eigenvalues --- 0.09406 0.09670 0.10681 0.11336 0.13875 Eigenvalues --- 0.14281 0.14524 0.15511 0.15644 0.18511 Eigenvalues --- 0.19357 0.19824 0.22365 0.24655 0.25051 Eigenvalues --- 0.25210 0.26716 0.28932 0.30668 0.30954 Eigenvalues --- 0.32868 0.33458 0.33818 0.34132 0.34980 Eigenvalues --- 0.35048 0.35144 0.35454 0.36391 0.38591 Eigenvalues --- 0.41320 0.43304 0.44729 0.45865 0.47454 Eigenvalues --- 0.51969 0.52913 0.64061 0.77832 1.05856 Eigenvalues --- 1.142421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-2.37582801D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.62754 -4.46747 -1.11256 3.47198 -0.51949 Iteration 1 RMS(Cart)= 0.02587147 RMS(Int)= 0.00052505 Iteration 2 RMS(Cart)= 0.00081003 RMS(Int)= 0.00013195 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00013195 Iteration 1 RMS(Cart)= 0.00002841 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79621 0.00025 0.00010 0.00016 0.00026 2.79647 R2 2.63761 -0.00053 -0.00002 -0.00034 -0.00033 2.63728 R3 2.25179 0.00058 -0.00001 0.00015 0.00014 2.25192 R4 2.60713 0.00063 0.00024 0.00014 0.00038 2.60751 R5 2.01458 -0.00019 -0.00027 0.00017 -0.00010 2.01448 R6 4.15740 -0.00585 0.00000 0.00000 0.00000 4.15740 R7 2.80127 -0.00049 -0.00112 -0.00022 -0.00137 2.79990 R8 2.01564 -0.00044 -0.00046 -0.00053 -0.00077 2.01487 R9 5.13851 -0.00030 0.06238 0.00709 0.06904 5.20755 R10 4.15740 -0.00601 0.00000 0.00000 0.00000 4.15740 R11 2.63147 0.00042 -0.00003 0.00040 0.00039 2.63186 R12 2.25316 -0.00063 0.00013 -0.00010 0.00002 2.25318 R13 4.35988 -0.00040 0.04585 0.00256 0.04864 4.40853 R14 2.94317 0.00058 0.00145 0.00072 0.00206 2.94523 R15 2.04242 0.00033 -0.00054 0.00047 -0.00020 2.04222 R16 2.05059 -0.00013 0.00039 -0.00027 0.00012 2.05071 R17 2.87429 -0.00045 0.00279 -0.00216 0.00059 2.87488 R18 2.05059 -0.00019 -0.00038 0.00033 -0.00006 2.05053 R19 2.04405 0.00000 0.00025 -0.00016 0.00009 2.04414 R20 2.87056 -0.00031 0.00056 -0.00046 0.00010 2.87066 R21 2.02959 -0.00007 0.00005 0.00003 0.00008 2.02966 R22 2.02609 -0.00004 0.00024 -0.00013 0.00011 2.02621 R23 2.02644 -0.00014 -0.00010 0.00007 -0.00003 2.02640 R24 2.02642 0.00125 0.00270 -0.00087 0.00183 2.02825 R25 2.60460 0.00104 0.00148 -0.00006 0.00148 2.60608 R26 2.62344 -0.00104 -0.00063 -0.00033 -0.00088 2.62256 R27 2.60776 0.00031 0.00091 -0.00037 0.00056 2.60832 A1 1.85310 -0.00006 -0.00002 -0.00024 -0.00026 1.85285 A2 2.29310 0.00003 0.00075 -0.00051 0.00023 2.29333 A3 2.13681 0.00004 -0.00067 0.00074 0.00007 2.13688 A4 1.88618 -0.00014 -0.00007 -0.00006 -0.00019 1.88599 A5 2.09911 0.00004 0.00043 -0.00074 -0.00028 2.09883 A6 2.20521 0.00010 -0.00117 0.00028 -0.00084 2.20437 A7 1.88338 0.00005 0.00020 0.00032 0.00057 1.88395 A8 2.21939 -0.00108 -0.00709 -0.00025 -0.00750 2.21190 A9 1.69725 0.00029 0.02482 0.00410 0.02920 1.72645 A10 2.08572 0.00084 0.00414 0.00047 0.00471 2.09043 A11 2.51035 -0.00053 -0.02579 -0.00468 -0.03056 2.47978 A12 1.85501 -0.00011 -0.00010 -0.00047 -0.00063 1.85438 A13 2.28940 0.00022 0.00028 0.00020 0.00051 2.28991 A14 2.13875 -0.00011 -0.00022 0.00028 0.00009 2.13884 A15 1.93312 0.00027 0.00004 0.00051 0.00056 1.93367 A16 1.94029 -0.00013 0.00514 -0.00088 0.00433 1.94463 A17 1.89894 0.00013 -0.00121 0.00016 -0.00097 1.89797 A18 1.96014 -0.00033 0.00031 0.00027 0.00029 1.96043 A19 1.86503 0.00004 -0.00117 -0.00061 -0.00178 1.86325 A20 1.92695 0.00005 0.00102 0.00059 0.00167 1.92862 A21 1.86832 0.00028 -0.00467 0.00048 -0.00407 1.86425 A22 1.90286 -0.00024 -0.00282 0.00088 -0.00184 1.90103 A23 1.93863 -0.00009 0.00144 -0.00004 0.00153 1.94016 A24 1.95882 0.00013 0.00128 -0.00044 0.00041 1.95923 A25 1.86551 0.00012 -0.00055 -0.00015 -0.00076 1.86476 A26 1.86408 -0.00007 0.00077 0.00064 0.00156 1.86564 A27 1.92980 0.00015 -0.00030 -0.00082 -0.00100 1.92881 A28 1.41362 -0.00133 -0.02201 -0.00270 -0.02474 1.38888 A29 1.77644 -0.00110 -0.01815 -0.00275 -0.02180 1.75464 A30 2.03557 0.00017 -0.00071 -0.00081 -0.00144 2.03414 A31 2.07893 -0.00004 0.00457 -0.00001 0.00440 2.08333 A32 2.07958 -0.00013 -0.00067 -0.00119 -0.00179 2.07779 A33 2.09916 -0.00015 -0.00178 -0.00048 -0.00223 2.09693 A34 2.08792 0.00039 -0.00005 0.00066 0.00065 2.08857 A35 2.07068 -0.00029 0.00137 -0.00018 0.00114 2.07182 A36 2.08967 0.00000 -0.00015 0.00034 0.00025 2.08992 A37 2.09437 -0.00035 0.00109 0.00000 0.00114 2.09550 A38 2.07200 0.00034 -0.00074 -0.00014 -0.00099 2.07101 A39 2.02912 0.00032 0.00106 0.00054 0.00170 2.03082 A40 2.09501 0.00012 -0.00501 -0.00058 -0.00584 2.08917 A41 2.08080 -0.00056 0.00025 -0.00054 -0.00020 2.08060 D1 -0.10576 0.00017 0.00668 -0.00003 0.00668 -0.09908 D2 -2.82545 0.00014 0.00868 0.00097 0.00970 -2.81575 D3 3.05597 -0.00002 0.00337 0.00050 0.00387 3.05984 D4 0.33628 -0.00005 0.00536 0.00151 0.00689 0.34317 D5 0.16025 -0.00003 -0.00189 -0.00026 -0.00216 0.15808 D6 -2.99925 0.00013 0.00108 -0.00075 0.00034 -2.99891 D7 0.01613 -0.00023 -0.00861 0.00032 -0.00832 0.00781 D8 -2.66172 -0.00008 -0.00382 -0.00107 -0.00501 -2.66673 D9 2.69833 -0.00064 -0.02032 -0.00195 -0.02201 2.67632 D10 2.70311 -0.00022 -0.01025 -0.00108 -0.01138 2.69173 D11 0.02526 -0.00007 -0.00546 -0.00247 -0.00807 0.01719 D12 -0.89787 -0.00063 -0.02196 -0.00335 -0.02507 -0.92294 D13 0.07952 0.00018 0.00747 -0.00052 0.00697 0.08649 D14 -3.06949 -0.00002 0.00289 0.00057 0.00347 -3.06602 D15 2.79913 -0.00054 -0.00028 0.00052 0.00021 2.79934 D16 -0.34988 -0.00073 -0.00487 0.00162 -0.00329 -0.35317 D17 -2.22103 0.00026 -0.00909 -0.00315 -0.01217 -2.23319 D18 0.91315 0.00006 -0.01368 -0.00205 -0.01567 0.89748 D19 -1.27920 0.00032 0.03265 0.00228 0.03529 -1.24392 D20 1.06586 0.00022 0.04465 0.00425 0.04889 1.11475 D21 -0.15070 -0.00011 -0.00325 0.00047 -0.00279 -0.15349 D22 2.99751 0.00006 0.00083 -0.00051 0.00034 2.99785 D23 2.13602 0.00006 -0.04830 -0.00659 -0.05475 2.08127 D24 0.08478 0.00012 -0.04674 -0.00692 -0.05360 0.03118 D25 -2.08559 -0.00010 -0.04840 -0.00549 -0.05376 -2.13935 D26 0.08680 0.00001 -0.04910 -0.00542 -0.05451 0.03229 D27 -1.96443 0.00007 -0.04754 -0.00575 -0.05336 -2.01779 D28 2.14838 -0.00015 -0.04920 -0.00432 -0.05352 2.09486 D29 -1.97829 -0.00022 -0.04272 -0.00629 -0.04901 -2.02731 D30 2.25365 -0.00016 -0.04117 -0.00662 -0.04786 2.20580 D31 0.08328 -0.00038 -0.04282 -0.00519 -0.04802 0.03526 D32 1.47825 0.00032 -0.00989 -0.00128 -0.01134 1.46691 D33 1.63625 -0.00043 -0.03407 -0.00351 -0.03771 1.59854 D34 -2.73520 0.00042 -0.00923 -0.00194 -0.01119 -2.74639 D35 -2.57720 -0.00032 -0.03341 -0.00418 -0.03755 -2.61475 D36 -0.70929 0.00080 -0.01488 -0.00142 -0.01616 -0.72545 D37 -0.55129 0.00005 -0.03906 -0.00365 -0.04252 -0.59381 D38 -3.03077 -0.00009 0.02488 0.00333 0.02824 -3.00252 D39 0.52849 0.00036 0.03412 0.00490 0.03902 0.56751 D40 -0.85452 -0.00047 0.03265 0.00282 0.03541 -0.81911 D41 2.70474 -0.00002 0.04189 0.00439 0.04619 2.75093 D42 1.16933 -0.00024 0.02918 0.00266 0.03188 1.20121 D43 -1.55460 0.00021 0.03842 0.00423 0.04265 -1.51194 D44 2.93164 0.00023 0.02395 0.00745 0.03139 2.96303 D45 -0.65413 0.00020 0.03123 0.00242 0.03365 -0.62048 D46 -1.26714 -0.00003 0.02172 0.00869 0.03037 -1.23676 D47 1.43027 -0.00006 0.02900 0.00366 0.03264 1.46291 D48 0.75638 0.00015 0.02135 0.00845 0.02984 0.78622 D49 -2.82940 0.00012 0.02863 0.00341 0.03210 -2.79729 D50 -2.74752 -0.00005 -0.00514 0.00196 -0.00318 -2.75070 D51 0.63521 0.00010 -0.00301 0.00186 -0.00120 0.63402 D52 -0.06135 0.00000 0.00237 -0.00309 -0.00072 -0.06207 D53 -2.96181 0.00014 0.00450 -0.00319 0.00127 -2.96054 D54 0.01194 -0.00005 -0.00502 -0.00161 -0.00662 0.00532 D55 -2.88150 0.00001 -0.00604 -0.00252 -0.00858 -2.89007 D56 2.91399 -0.00027 -0.00738 -0.00167 -0.00901 2.90498 D57 0.02054 -0.00022 -0.00840 -0.00258 -0.01096 0.00958 D58 2.76921 -0.00014 -0.00751 -0.00184 -0.00930 2.75991 D59 0.05754 0.00011 0.00184 -0.00047 0.00139 0.05893 D60 -0.62122 -0.00014 -0.00667 -0.00087 -0.00747 -0.62869 D61 2.95030 0.00011 0.00269 0.00049 0.00322 2.95352 Item Value Threshold Converged? Maximum Force 0.001246 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.088115 0.001800 NO RMS Displacement 0.026223 0.001200 NO Predicted change in Energy=-3.821569D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.267953 -0.343033 -0.217297 2 6 0 0.583792 0.952123 -0.006612 3 6 0 -0.776717 0.721993 -0.005498 4 6 0 -0.994199 -0.729967 -0.204952 5 8 0 0.268685 -1.317149 -0.202274 6 1 0 1.069298 1.864667 -0.267259 7 1 0 -1.540750 1.414091 -0.277685 8 8 0 2.420061 -0.611449 -0.361067 9 8 0 -1.995720 -1.363148 -0.337975 10 6 0 -1.088554 2.218485 2.306987 11 6 0 0.452872 2.447327 2.333695 12 1 0 -1.567458 2.842902 1.566271 13 1 0 -1.500164 2.503455 3.269796 14 1 0 0.738676 2.803677 3.317954 15 1 0 0.746589 3.211174 1.626328 16 1 0 2.285464 1.268189 1.920322 17 1 0 1.403959 -0.854616 2.738307 18 1 0 -1.019297 -1.218604 2.755209 19 1 0 -2.491556 0.544321 1.926186 20 6 0 1.229222 1.165365 2.085742 21 6 0 0.741582 -0.026686 2.578780 22 6 0 -0.630677 -0.233662 2.585652 23 6 0 -1.452166 0.757589 2.087945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479829 0.000000 3 C 2.315127 1.379835 0.000000 4 C 2.295039 2.314913 1.481643 0.000000 5 O 1.395588 2.299385 2.299932 1.392720 0.000000 6 H 2.217183 1.066016 2.186777 3.315724 3.281640 7 H 3.313600 2.191021 1.066223 2.213818 3.277105 8 O 1.191667 2.437679 3.481938 3.419882 2.269724 9 O 3.421514 3.481976 2.438097 1.192332 2.268934 10 C 4.299594 3.123004 2.772060 3.874547 4.543039 11 C 3.867560 2.780254 3.156025 4.316705 4.542725 12 H 4.622861 3.267550 2.755719 4.028802 4.879057 13 H 5.284390 4.181430 3.797965 4.773353 5.457208 14 H 4.762343 3.808540 4.204183 5.282079 5.440046 15 H 4.037717 2.792187 3.343553 4.681509 4.906923 16 H 2.863700 2.590109 3.658424 4.389261 3.905994 17 H 3.002633 3.386969 3.843112 3.798615 3.185875 18 H 3.851484 3.861296 3.383233 3.000326 3.227277 19 H 4.417672 3.655102 2.589139 2.899593 3.951500 20 C 2.753316 2.200000 2.931494 3.712568 3.510061 21 C 2.862724 2.768974 3.089376 3.355102 3.102127 22 C 3.387223 3.098525 2.765622 2.857611 3.123353 23 C 3.731562 2.927479 2.200000 2.771269 3.537085 6 7 8 9 10 6 H 0.000000 7 H 2.648675 0.000000 8 O 2.822147 4.449471 0.000000 9 O 4.451755 2.814904 4.479365 0.000000 10 C 3.377610 2.744461 5.238074 4.543882 0.000000 11 C 2.735769 3.444041 4.526332 5.258625 1.558549 12 H 3.357269 2.332893 5.616714 4.636854 1.080697 13 H 4.418251 3.711198 6.184979 5.311516 1.085188 14 H 3.720860 4.478320 5.293896 6.181032 2.168702 15 H 2.345824 3.476593 4.621979 5.683588 2.194648 16 H 2.573005 4.415025 2.959035 5.509299 3.526552 17 H 4.066930 4.786915 3.270735 4.613017 3.980277 18 H 4.796259 4.049870 4.680705 3.246857 3.466884 19 H 4.385680 2.552955 5.539974 3.001786 2.217261 20 C 2.459921 3.649712 3.249929 4.761095 2.555405 21 C 3.432863 3.929920 3.435395 4.217394 2.909306 22 C 3.928359 3.426664 4.258272 3.418578 2.510046 23 C 3.623587 2.456634 4.781847 3.267730 1.521319 11 12 13 14 15 11 C 0.000000 12 H 2.197078 0.000000 13 H 2.166515 1.738318 0.000000 14 H 1.085096 2.896236 2.259393 0.000000 15 H 1.081712 2.343938 2.872239 1.740033 0.000000 16 H 2.218026 4.177330 4.204515 2.589141 2.495949 17 H 3.459928 4.886166 4.471359 3.763203 4.266061 18 H 3.972909 4.267304 3.788107 4.425595 4.900578 19 H 3.529469 2.503391 2.574169 4.180442 4.205663 20 C 1.519087 3.302332 3.262211 2.107854 2.151589 21 C 2.502830 3.819865 3.450296 2.925293 3.375045 22 C 2.902630 3.373713 2.952265 3.411279 3.831979 23 C 2.558276 2.152665 2.108821 3.240244 3.326815 16 17 18 19 20 16 H 0.000000 17 H 2.439764 0.000000 18 H 4.219315 2.450499 0.000000 19 H 4.831557 4.218009 2.441871 0.000000 20 C 1.074051 2.129952 3.344746 3.775624 0.000000 21 C 2.119868 1.072222 2.133656 3.347403 1.379080 22 C 3.346954 2.132753 1.072327 2.122033 2.380422 23 C 3.776068 3.343595 2.130248 1.073304 2.712217 21 22 23 21 C 0.000000 22 C 1.387797 0.000000 23 C 2.380868 1.380266 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456278 1.151513 -0.222977 2 6 0 0.334721 0.689950 -1.070893 3 6 0 0.340519 -0.689869 -1.073980 4 6 0 1.461386 -1.143514 -0.217749 5 8 0 2.006370 0.004779 0.351535 6 1 0 -0.054867 1.321145 -1.836533 7 1 0 -0.028491 -1.327386 -1.844848 8 8 0 1.873366 2.244087 0.005913 9 8 0 1.881563 -2.235265 0.012875 10 6 0 -2.380196 -0.762230 -0.547873 11 6 0 -2.384729 0.795648 -0.502354 12 1 0 -2.335763 -1.127231 -1.564094 13 1 0 -3.311037 -1.126187 -0.125139 14 1 0 -3.302103 1.131178 -0.029832 15 1 0 -2.373906 1.215498 -1.499205 16 1 0 -1.069879 2.410082 0.262115 17 1 0 -0.287080 1.185111 2.221483 18 1 0 -0.319113 -1.265025 2.194100 19 1 0 -1.109039 -2.420828 0.193382 20 6 0 -1.235331 1.350510 0.321442 21 6 0 -0.819011 0.669716 1.446191 22 6 0 -0.834632 -0.717892 1.429397 23 6 0 -1.255524 -1.361362 0.283129 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2387105 0.8925833 0.6711173 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4113274329 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.004635 0.000103 0.000302 Ang= 0.53 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610742489 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000612052 -0.000644153 0.000400454 2 6 0.002575283 0.001848039 0.006531415 3 6 -0.003639340 -0.000817562 0.006729229 4 6 -0.000842969 0.000323772 -0.000530248 5 8 0.000752774 0.000247839 -0.000074281 6 1 0.000008811 -0.000277999 -0.000455082 7 1 0.000692121 0.000418145 0.000116573 8 8 0.000355982 -0.000079493 -0.000050567 9 8 0.000549986 0.000084619 0.000320574 10 6 -0.001089408 -0.001614041 0.001494280 11 6 0.000758212 -0.000073216 -0.000736003 12 1 0.000161122 0.000391099 -0.000654314 13 1 0.000040815 0.000060812 -0.000115491 14 1 -0.000132232 -0.000115747 -0.000125513 15 1 -0.000246415 0.000003576 -0.000073564 16 1 -0.000028743 -0.000108379 0.000076008 17 1 0.000112043 0.000143269 -0.000061722 18 1 -0.000080943 0.000154279 -0.000180704 19 1 -0.000470673 -0.000445483 0.000389067 20 6 -0.001680443 0.000321425 -0.006396773 21 6 -0.001399029 -0.001330922 0.000676234 22 6 0.001091364 0.000032385 0.000033727 23 6 0.003123735 0.001477736 -0.007313296 ------------------------------------------------------------------- Cartesian Forces: Max 0.007313296 RMS 0.001862320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006671386 RMS 0.000865434 Search for a local minimum. Step number 38 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -1.24D-04 DEPred=-3.82D-05 R= 3.25D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 5.0454D+00 7.3848D-01 Trust test= 3.25D+00 RLast= 2.46D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 0 1 1 1 1 ITU= 1 1 1 0 0 0 0 0 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00146 0.00712 0.01227 0.01559 0.01787 Eigenvalues --- 0.02001 0.02170 0.02329 0.02476 0.02590 Eigenvalues --- 0.03058 0.03211 0.03509 0.04412 0.05019 Eigenvalues --- 0.05377 0.05603 0.06316 0.06875 0.07178 Eigenvalues --- 0.09452 0.09706 0.10678 0.11239 0.13846 Eigenvalues --- 0.14144 0.14565 0.15462 0.15517 0.16936 Eigenvalues --- 0.18649 0.19708 0.22284 0.24688 0.25055 Eigenvalues --- 0.25231 0.26766 0.28896 0.30665 0.30929 Eigenvalues --- 0.32886 0.33455 0.33840 0.34126 0.34916 Eigenvalues --- 0.35048 0.35143 0.35417 0.36404 0.38776 Eigenvalues --- 0.41617 0.42697 0.44291 0.45911 0.47436 Eigenvalues --- 0.51845 0.52880 0.57930 0.74448 1.05525 Eigenvalues --- 1.098051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.65839962D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66121 -0.15237 -3.07693 3.39502 -0.82692 Iteration 1 RMS(Cart)= 0.01692102 RMS(Int)= 0.00020009 Iteration 2 RMS(Cart)= 0.00028981 RMS(Int)= 0.00008807 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00008807 Iteration 1 RMS(Cart)= 0.00004302 RMS(Int)= 0.00000973 Iteration 2 RMS(Cart)= 0.00000901 RMS(Int)= 0.00001049 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00001081 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00001088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79647 0.00028 0.00090 0.00004 0.00093 2.79740 R2 2.63728 -0.00047 -0.00132 -0.00032 -0.00164 2.63564 R3 2.25192 0.00037 0.00045 -0.00016 0.00029 2.25221 R4 2.60751 0.00074 0.00191 0.00050 0.00246 2.60997 R5 2.01448 -0.00012 -0.00021 0.00008 -0.00013 2.01435 R6 4.15740 -0.00667 0.00000 0.00000 0.00000 4.15740 R7 2.79990 -0.00027 -0.00131 0.00008 -0.00124 2.79866 R8 2.01487 -0.00008 -0.00028 -0.00002 -0.00013 2.01474 R9 5.20755 -0.00051 0.03111 0.00419 0.03501 5.24256 R10 4.15740 -0.00623 0.00000 0.00000 0.00000 4.15740 R11 2.63186 0.00048 0.00096 0.00041 0.00137 2.63323 R12 2.25318 -0.00054 -0.00035 0.00007 -0.00028 2.25290 R13 4.40853 -0.00034 0.02136 0.00156 0.02324 4.43177 R14 2.94523 0.00031 0.00220 -0.00024 0.00186 2.94709 R15 2.04222 0.00041 0.00117 -0.00025 0.00090 2.04312 R16 2.05071 -0.00010 -0.00025 0.00001 -0.00023 2.05048 R17 2.87488 -0.00089 -0.00081 -0.00142 -0.00229 2.87259 R18 2.05053 -0.00019 -0.00028 -0.00001 -0.00029 2.05024 R19 2.04414 -0.00002 -0.00005 -0.00003 -0.00008 2.04406 R20 2.87066 -0.00019 -0.00082 0.00044 -0.00036 2.87030 R21 2.02966 -0.00005 -0.00007 0.00010 0.00003 2.02969 R22 2.02621 -0.00005 0.00002 -0.00008 -0.00005 2.02615 R23 2.02640 -0.00014 -0.00021 -0.00003 -0.00024 2.02616 R24 2.02825 0.00049 0.00244 -0.00121 0.00123 2.02948 R25 2.60608 0.00086 0.00258 0.00043 0.00308 2.60916 R26 2.62256 -0.00105 -0.00245 -0.00047 -0.00288 2.61968 R27 2.60832 0.00025 0.00151 -0.00006 0.00142 2.60974 A1 1.85285 0.00005 0.00011 0.00026 0.00036 1.85321 A2 2.29333 -0.00003 0.00001 -0.00036 -0.00036 2.29298 A3 2.13688 -0.00002 -0.00006 0.00007 0.00000 2.13688 A4 1.88599 -0.00021 -0.00054 -0.00033 -0.00091 1.88508 A5 2.09883 0.00003 -0.00117 -0.00008 -0.00125 2.09758 A6 2.20437 0.00018 -0.00061 0.00022 -0.00038 2.20399 A7 1.88395 0.00007 0.00024 0.00023 0.00046 1.88441 A8 2.21190 -0.00065 -0.00708 0.00036 -0.00671 2.20519 A9 1.72645 0.00007 0.01525 0.00113 0.01637 1.74282 A10 2.09043 0.00046 0.00472 0.00044 0.00521 2.09564 A11 2.47978 -0.00026 -0.01597 -0.00215 -0.01800 2.46179 A12 1.85438 -0.00014 -0.00031 -0.00032 -0.00064 1.85374 A13 2.28991 0.00029 0.00106 0.00048 0.00154 2.29145 A14 2.13884 -0.00016 -0.00079 -0.00015 -0.00094 2.13790 A15 1.93367 0.00023 0.00077 0.00013 0.00091 1.93458 A16 1.94463 -0.00006 -0.00130 -0.00096 -0.00238 1.94225 A17 1.89797 0.00005 0.00100 -0.00033 0.00080 1.89878 A18 1.96043 -0.00025 -0.00060 0.00017 -0.00053 1.95990 A19 1.86325 0.00011 0.00007 0.00096 0.00107 1.86431 A20 1.92862 -0.00017 0.00106 -0.00064 0.00063 1.92925 A21 1.86425 0.00036 -0.00024 0.00095 0.00063 1.86488 A22 1.90103 -0.00017 -0.00145 -0.00038 -0.00173 1.89930 A23 1.94016 -0.00009 -0.00044 -0.00027 -0.00064 1.93952 A24 1.95923 0.00005 0.00007 0.00058 0.00035 1.95959 A25 1.86476 0.00010 0.00023 0.00006 0.00024 1.86500 A26 1.86564 -0.00005 0.00127 -0.00021 0.00117 1.86681 A27 1.92881 0.00016 0.00035 0.00018 0.00062 1.92943 A28 1.38888 -0.00134 -0.01065 -0.00108 -0.01168 1.37719 A29 1.75464 -0.00118 -0.00869 -0.00126 -0.01024 1.74440 A30 2.03414 0.00007 -0.00036 0.00009 -0.00022 2.03391 A31 2.08333 0.00003 0.00240 0.00097 0.00328 2.08662 A32 2.07779 -0.00006 -0.00189 0.00057 -0.00129 2.07650 A33 2.09693 -0.00004 -0.00209 -0.00014 -0.00222 2.09471 A34 2.08857 0.00037 0.00189 -0.00014 0.00175 2.09032 A35 2.07182 -0.00037 -0.00019 0.00039 0.00019 2.07201 A36 2.08992 -0.00001 0.00110 -0.00025 0.00090 2.09082 A37 2.09550 -0.00029 -0.00049 -0.00009 -0.00052 2.09498 A38 2.07101 0.00032 -0.00015 0.00021 -0.00006 2.07095 A39 2.03082 0.00020 0.00201 0.00017 0.00217 2.03299 A40 2.08917 0.00022 -0.00297 0.00034 -0.00278 2.08639 A41 2.08060 -0.00051 -0.00299 -0.00010 -0.00305 2.07755 D1 -0.09908 0.00014 0.00561 0.00041 0.00600 -0.09309 D2 -2.81575 0.00011 0.01065 0.00074 0.01139 -2.80437 D3 3.05984 0.00003 0.00248 0.00265 0.00512 3.06496 D4 0.34317 0.00001 0.00752 0.00298 0.01051 0.35368 D5 0.15808 -0.00003 -0.00282 0.00003 -0.00280 0.15529 D6 -2.99891 0.00006 -0.00003 -0.00197 -0.00202 -3.00093 D7 0.00781 -0.00018 -0.00608 -0.00065 -0.00671 0.00110 D8 -2.66673 -0.00006 -0.00293 -0.00310 -0.00620 -2.67293 D9 2.67632 -0.00042 -0.01324 -0.00236 -0.01542 2.66090 D10 2.69173 -0.00021 -0.01169 -0.00111 -0.01280 2.67893 D11 0.01719 -0.00009 -0.00854 -0.00356 -0.01229 0.00490 D12 -0.92294 -0.00045 -0.01886 -0.00282 -0.02151 -0.94445 D13 0.08649 0.00012 0.00429 0.00062 0.00488 0.09137 D14 -3.06602 -0.00003 -0.00137 0.00227 0.00085 -3.06517 D15 2.79934 -0.00033 -0.00216 0.00284 0.00076 2.80010 D16 -0.35317 -0.00048 -0.00783 0.00449 -0.00327 -0.35644 D17 -2.23319 0.00025 -0.00527 0.00105 -0.00422 -2.23741 D18 0.89748 0.00010 -0.01094 0.00270 -0.00825 0.88923 D19 -1.24392 0.00002 0.01708 0.00198 0.01922 -1.22469 D20 1.11475 -0.00009 0.02363 0.00148 0.02515 1.13990 D21 -0.15349 -0.00007 -0.00080 -0.00037 -0.00115 -0.15465 D22 2.99785 0.00007 0.00424 -0.00184 0.00242 3.00026 D23 2.08127 0.00019 -0.02736 -0.00461 -0.03192 2.04935 D24 0.03118 0.00023 -0.02649 -0.00429 -0.03078 0.00040 D25 -2.13935 0.00005 -0.02669 -0.00476 -0.03137 -2.17072 D26 0.03229 0.00006 -0.02729 -0.00502 -0.03233 -0.00004 D27 -2.01779 0.00010 -0.02642 -0.00469 -0.03119 -2.04898 D28 2.09486 -0.00008 -0.02661 -0.00517 -0.03178 2.06308 D29 -2.02731 -0.00026 -0.02729 -0.00607 -0.03331 -2.06062 D30 2.20580 -0.00022 -0.02642 -0.00575 -0.03217 2.17362 D31 0.03526 -0.00040 -0.02661 -0.00622 -0.03277 0.00250 D32 1.46691 0.00018 -0.00631 -0.00185 -0.00841 1.45850 D33 1.59854 -0.00017 -0.02059 -0.00276 -0.02363 1.57491 D34 -2.74639 0.00027 -0.00580 -0.00221 -0.00811 -2.75450 D35 -2.61475 -0.00008 -0.02007 -0.00311 -0.02333 -2.63809 D36 -0.72545 0.00068 -0.00548 -0.00088 -0.00644 -0.73189 D37 -0.59381 0.00033 -0.01975 -0.00178 -0.02166 -0.61547 D38 -3.00252 -0.00002 0.01141 0.00388 0.01531 -2.98721 D39 0.56751 0.00031 0.02201 0.00290 0.02489 0.59240 D40 -0.81911 -0.00041 0.01014 0.00225 0.01228 -0.80683 D41 2.75093 -0.00008 0.02073 0.00127 0.02186 2.77279 D42 1.20121 -0.00016 0.01067 0.00359 0.01422 1.21543 D43 -1.51194 0.00017 0.02126 0.00261 0.02381 -1.48813 D44 2.96303 0.00017 0.01784 0.00300 0.02081 2.98384 D45 -0.62048 0.00026 0.01772 0.00701 0.02467 -0.59581 D46 -1.23676 -0.00004 0.01692 0.00274 0.01964 -1.21712 D47 1.46291 0.00005 0.01680 0.00675 0.02351 1.48642 D48 0.78622 0.00013 0.01809 0.00279 0.02091 0.80713 D49 -2.79729 0.00022 0.01797 0.00679 0.02478 -2.77251 D50 -2.75070 -0.00013 -0.00092 -0.00278 -0.00368 -2.75438 D51 0.63402 0.00002 0.00064 -0.00331 -0.00267 0.63135 D52 -0.06207 -0.00001 -0.00061 0.00121 0.00058 -0.06149 D53 -2.96054 0.00014 0.00095 0.00067 0.00160 -2.95895 D54 0.00532 -0.00004 -0.00288 -0.00220 -0.00509 0.00023 D55 -2.89007 -0.00004 -0.00487 -0.00160 -0.00645 -2.89652 D56 2.90498 -0.00024 -0.00499 -0.00167 -0.00666 2.89831 D57 0.00958 -0.00025 -0.00698 -0.00107 -0.00802 0.00156 D58 2.75991 -0.00012 -0.00646 0.00170 -0.00472 2.75519 D59 0.05893 0.00004 0.00326 0.00062 0.00384 0.06277 D60 -0.62869 -0.00008 -0.00423 0.00107 -0.00315 -0.63184 D61 2.95352 0.00008 0.00549 -0.00001 0.00541 2.95893 Item Value Threshold Converged? Maximum Force 0.001044 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.051753 0.001800 NO RMS Displacement 0.017037 0.001200 NO Predicted change in Energy=-4.618821D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.264558 -0.356830 -0.209075 2 6 0 0.593980 0.947094 -0.005455 3 6 0 -0.770095 0.730680 -0.007882 4 6 0 -1.002543 -0.717680 -0.211708 5 8 0 0.254591 -1.318679 -0.201447 6 1 0 1.089504 1.852130 -0.273055 7 1 0 -1.521310 1.436007 -0.281507 8 8 0 2.414716 -0.638711 -0.343665 9 8 0 -2.009341 -1.341128 -0.349440 10 6 0 -1.094840 2.211200 2.318879 11 6 0 0.445941 2.452271 2.323172 12 1 0 -1.588852 2.842821 1.593658 13 1 0 -1.493294 2.479353 3.291862 14 1 0 0.738647 2.828503 3.297785 15 1 0 0.724613 3.206158 1.599290 16 1 0 2.286286 1.279368 1.928574 17 1 0 1.413328 -0.845271 2.746009 18 1 0 -1.008386 -1.225364 2.744330 19 1 0 -2.488021 0.531434 1.922076 20 6 0 1.229607 1.172464 2.088629 21 6 0 0.745411 -0.022711 2.582053 22 6 0 -0.624073 -0.237822 2.581008 23 6 0 -1.449531 0.751758 2.084466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480321 0.000000 3 C 2.315808 1.381138 0.000000 4 C 2.295640 2.315793 1.480988 0.000000 5 O 1.394720 2.299418 2.299418 1.393446 0.000000 6 H 2.216808 1.065947 2.187709 3.314264 3.279670 7 H 3.313694 2.188537 1.066153 2.216384 3.278496 8 O 1.191820 2.438081 3.482958 3.420717 2.269079 9 O 3.421543 3.483039 2.438192 1.192182 2.268875 10 C 4.307213 3.138887 2.776908 3.871786 4.542363 11 C 3.869555 2.776685 3.142679 4.309561 4.542068 12 H 4.650758 3.303892 2.774244 4.034882 4.892726 13 H 5.282636 4.192474 3.803838 4.768319 5.448244 14 H 4.766654 3.804211 4.195783 5.284288 5.447757 15 H 4.031948 2.774102 3.308345 4.653954 4.892620 16 H 2.879343 2.591288 3.659560 4.402886 3.926147 17 H 2.998870 3.384443 3.851606 3.821100 3.202231 18 H 3.826646 3.853371 3.384902 2.999323 3.206466 19 H 4.405980 3.658808 2.591468 2.884435 3.931182 20 C 2.760326 2.200000 2.930757 3.721114 3.521491 21 C 2.858590 2.767426 3.093884 3.368000 3.109390 22 C 3.371298 3.094749 2.767972 2.858806 3.111649 23 C 3.722307 2.929482 2.200000 2.762511 3.523655 6 7 8 9 10 6 H 0.000000 7 H 2.643781 0.000000 8 O 2.822315 4.449788 0.000000 9 O 4.450344 2.820509 4.479475 0.000000 10 C 3.408579 2.746781 5.246724 4.535997 0.000000 11 C 2.741303 3.418658 4.532357 5.249870 1.559532 12 H 3.411697 2.345193 5.648260 4.632263 1.081175 13 H 4.446672 3.722677 6.181579 5.302967 1.085066 14 H 3.718508 4.456207 5.300088 6.183810 2.168178 15 H 2.339277 3.422718 4.627584 5.652420 2.195031 16 H 2.570509 4.405312 2.976339 5.523473 3.528833 17 H 4.061475 4.793974 3.254462 4.641372 3.976854 18 H 4.793404 4.062226 4.647311 3.253724 3.463878 19 H 4.400173 2.570712 5.526268 2.982516 2.218112 20 C 2.461529 3.640678 3.255901 4.770021 2.556373 21 C 3.432939 3.932665 3.424304 4.233264 2.906225 22 C 3.930639 3.435220 4.236586 3.424000 2.507597 23 C 3.635302 2.463976 4.770915 3.258444 1.520107 11 12 13 14 15 11 C 0.000000 12 H 2.196612 0.000000 13 H 2.167885 1.739292 0.000000 14 H 1.084941 2.884702 2.259093 0.000000 15 H 1.081669 2.341830 2.883081 1.740029 0.000000 16 H 2.217719 4.192046 4.193298 2.582584 2.501952 17 H 3.462429 4.893161 4.449667 3.775748 4.266540 18 H 3.977114 4.267448 3.776222 4.448850 4.894158 19 H 3.529678 2.501774 2.580733 4.192909 4.192774 20 C 1.518897 3.313427 3.251141 2.108451 2.151832 21 C 2.506439 3.825831 3.431611 2.939684 3.375181 22 C 2.906546 3.375799 2.940051 3.431199 3.826712 23 C 2.557643 2.152405 2.108152 3.251635 3.314570 16 17 18 19 20 16 H 0.000000 17 H 2.438103 0.000000 18 H 4.218294 2.451361 0.000000 19 H 4.832541 4.218377 2.439623 0.000000 20 C 1.074066 2.130060 3.344866 3.776164 0.000000 21 C 2.120552 1.072194 2.132723 3.346300 1.380709 22 C 3.346300 2.132422 1.072198 2.121379 2.380646 23 C 3.776109 3.344264 2.130502 1.073953 2.711971 21 22 23 21 C 0.000000 22 C 1.386275 0.000000 23 C 2.380160 1.381016 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456997 1.149167 -0.221624 2 6 0 0.336614 0.690457 -1.073492 3 6 0 0.338343 -0.690679 -1.074001 4 6 0 1.459679 -1.146472 -0.220665 5 8 0 2.005709 0.001452 0.350137 6 1 0 -0.043577 1.321009 -1.844273 7 1 0 -0.036228 -1.322760 -1.846562 8 8 0 1.874136 2.241149 0.010769 9 8 0 1.878613 -2.238324 0.010961 10 6 0 -2.382515 -0.778946 -0.525951 11 6 0 -2.383241 0.780580 -0.521907 12 1 0 -2.355397 -1.168755 -1.534045 13 1 0 -3.306487 -1.130072 -0.078342 14 1 0 -3.307286 1.129014 -0.072650 15 1 0 -2.356855 1.173070 -1.529510 16 1 0 -1.088738 2.415055 0.233759 17 1 0 -0.299510 1.221664 2.207913 18 1 0 -0.301165 -1.229696 2.205946 19 1 0 -1.090693 -2.417480 0.226661 20 6 0 -1.245041 1.354738 0.303860 21 6 0 -0.824313 0.690224 1.438658 22 6 0 -0.825065 -0.696050 1.437597 23 6 0 -1.245080 -1.357231 0.300218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2384747 0.8929205 0.6713242 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4164388335 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003363 -0.000159 -0.000439 Ang= 0.39 deg. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610792091 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000359172 -0.000292085 0.000114583 2 6 0.002335107 0.001188733 0.007088260 3 6 -0.002722833 -0.000040522 0.007095560 4 6 -0.000428266 0.000124127 -0.000116937 5 8 0.000350876 0.000088731 -0.000056357 6 1 0.000019224 -0.000094524 -0.000192501 7 1 0.000177869 0.000000586 0.000110219 8 8 0.000229211 -0.000032644 -0.000036271 9 8 0.000271811 0.000057347 0.000090369 10 6 -0.000557115 -0.001028269 0.000627097 11 6 0.000248222 -0.000003682 -0.000183326 12 1 0.000178958 0.000183380 -0.000362806 13 1 0.000032233 0.000038267 -0.000074952 14 1 0.000007347 -0.000026234 -0.000037615 15 1 -0.000065828 -0.000039449 -0.000008718 16 1 -0.000036124 -0.000034565 0.000102899 17 1 0.000042044 0.000065668 -0.000036867 18 1 -0.000045267 0.000067567 -0.000031718 19 1 -0.000010473 -0.000119425 0.000123292 20 6 -0.002196797 -0.000533657 -0.007228129 21 6 -0.000371518 -0.000346071 0.000315356 22 6 0.000326271 0.000133401 -0.000049628 23 6 0.002574219 0.000643318 -0.007251808 ------------------------------------------------------------------- Cartesian Forces: Max 0.007251808 RMS 0.001846553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007354403 RMS 0.000897870 Search for a local minimum. Step number 39 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 26 27 28 29 32 33 34 35 36 37 38 39 DE= -4.96D-05 DEPred=-4.62D-06 R= 1.07D+01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 5.0454D+00 4.4324D-01 Trust test= 1.07D+01 RLast= 1.48D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 0 1 1 1 ITU= 1 1 1 1 0 0 0 0 0 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00182 0.00693 0.01219 0.01569 0.01745 Eigenvalues --- 0.02000 0.02231 0.02294 0.02411 0.02565 Eigenvalues --- 0.03049 0.03242 0.03521 0.04348 0.04996 Eigenvalues --- 0.05399 0.05516 0.06074 0.06620 0.07116 Eigenvalues --- 0.09334 0.09734 0.10781 0.11113 0.13177 Eigenvalues --- 0.13822 0.14456 0.14608 0.15515 0.15775 Eigenvalues --- 0.18637 0.19736 0.22366 0.24716 0.24981 Eigenvalues --- 0.25124 0.26831 0.28873 0.30641 0.30810 Eigenvalues --- 0.32891 0.33441 0.33827 0.34113 0.34753 Eigenvalues --- 0.35049 0.35144 0.35311 0.36300 0.37544 Eigenvalues --- 0.40179 0.41724 0.43841 0.45550 0.46348 Eigenvalues --- 0.49486 0.52514 0.53129 0.65733 1.04697 Eigenvalues --- 1.071621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-6.04647100D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20269 0.02871 -1.02477 1.18752 -0.39416 Iteration 1 RMS(Cart)= 0.00188077 RMS(Int)= 0.00007743 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00007740 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007740 Iteration 1 RMS(Cart)= 0.00003938 RMS(Int)= 0.00000760 Iteration 2 RMS(Cart)= 0.00000718 RMS(Int)= 0.00000818 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000843 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79740 0.00014 0.00044 0.00029 0.00072 2.79812 R2 2.63564 -0.00022 -0.00086 -0.00028 -0.00116 2.63448 R3 2.25221 0.00023 0.00025 0.00005 0.00029 2.25251 R4 2.60997 0.00026 0.00121 -0.00015 0.00108 2.61106 R5 2.01435 -0.00002 -0.00002 0.00004 0.00001 2.01436 R6 4.15740 -0.00735 0.00000 0.00000 0.00000 4.15740 R7 2.79866 -0.00010 -0.00047 0.00004 -0.00041 2.79825 R8 2.01474 0.00002 -0.00011 -0.00021 -0.00041 2.01433 R9 5.24256 -0.00053 -0.00281 0.00067 -0.00195 5.24061 R10 4.15740 -0.00659 0.00000 0.00000 0.00000 4.15740 R11 2.63323 0.00022 0.00067 0.00010 0.00076 2.63399 R12 2.25290 -0.00027 -0.00021 -0.00011 -0.00032 2.25258 R13 4.43177 -0.00026 -0.00334 -0.00016 -0.00351 4.42826 R14 2.94709 0.00010 0.00094 -0.00013 0.00083 2.94792 R15 2.04312 -0.00008 0.00062 0.00036 0.00107 2.04420 R16 2.05048 -0.00007 -0.00027 -0.00005 -0.00033 2.05015 R17 2.87259 -0.00055 -0.00152 -0.00072 -0.00224 2.87035 R18 2.05024 -0.00004 -0.00006 -0.00002 -0.00008 2.05016 R19 2.04406 -0.00004 -0.00012 -0.00003 -0.00016 2.04390 R20 2.87030 -0.00014 -0.00055 0.00000 -0.00055 2.86975 R21 2.02969 -0.00005 -0.00003 -0.00009 -0.00012 2.02957 R22 2.02615 -0.00003 -0.00009 0.00000 -0.00009 2.02606 R23 2.02616 -0.00005 -0.00011 0.00000 -0.00011 2.02605 R24 2.02948 0.00002 0.00045 -0.00026 0.00018 2.02966 R25 2.60916 0.00010 0.00127 -0.00023 0.00103 2.61019 R26 2.61968 -0.00037 -0.00131 0.00008 -0.00127 2.61841 R27 2.60974 0.00000 0.00046 0.00017 0.00059 2.61033 A1 1.85321 0.00003 0.00005 0.00037 0.00042 1.85363 A2 2.29298 -0.00004 -0.00033 -0.00012 -0.00045 2.29252 A3 2.13688 0.00001 0.00029 -0.00024 0.00005 2.13693 A4 1.88508 -0.00009 -0.00035 -0.00017 -0.00050 1.88458 A5 2.09758 -0.00001 -0.00085 -0.00007 -0.00093 2.09665 A6 2.20399 0.00008 -0.00002 0.00000 -0.00006 2.20393 A7 1.88441 0.00003 0.00016 -0.00009 0.00003 1.88444 A8 2.20519 -0.00019 -0.00178 0.00050 -0.00115 2.20404 A9 1.74282 0.00006 0.00029 0.00080 0.00089 1.74371 A10 2.09564 0.00008 0.00146 -0.00016 0.00123 2.09687 A11 2.46179 -0.00014 -0.00037 -0.00079 -0.00104 2.46075 A12 1.85374 -0.00005 -0.00032 0.00034 0.00005 1.85379 A13 2.29145 0.00012 0.00064 0.00010 0.00073 2.29217 A14 2.13790 -0.00008 -0.00034 -0.00043 -0.00079 2.13711 A15 1.93458 0.00007 0.00058 -0.00040 0.00018 1.93477 A16 1.94225 0.00010 -0.00294 -0.00039 -0.00346 1.93879 A17 1.89878 -0.00006 0.00108 -0.00035 0.00074 1.89952 A18 1.95990 -0.00008 -0.00048 0.00000 -0.00029 1.95961 A19 1.86431 0.00013 0.00084 0.00002 0.00087 1.86519 A20 1.92925 -0.00038 0.00024 0.00028 0.00059 1.92984 A21 1.86488 0.00032 0.00151 0.00046 0.00185 1.86673 A22 1.89930 -0.00003 -0.00016 0.00040 0.00021 1.89951 A23 1.93952 0.00001 -0.00074 -0.00007 -0.00087 1.93865 A24 1.95959 -0.00002 -0.00013 -0.00017 -0.00013 1.95946 A25 1.86500 0.00002 0.00040 -0.00007 0.00035 1.86535 A26 1.86681 0.00002 0.00041 -0.00010 0.00024 1.86705 A27 1.92943 0.00000 0.00029 0.00002 0.00026 1.92969 A28 1.37719 -0.00138 0.00132 -0.00046 0.00093 1.37813 A29 1.74440 -0.00128 0.00101 -0.00058 0.00099 1.74539 A30 2.03391 -0.00001 0.00025 -0.00025 -0.00004 2.03387 A31 2.08662 0.00004 -0.00021 0.00003 -0.00009 2.08653 A32 2.07650 -0.00003 -0.00084 0.00001 -0.00087 2.07563 A33 2.09471 0.00000 -0.00070 0.00008 -0.00064 2.09408 A34 2.09032 0.00017 0.00115 0.00004 0.00116 2.09149 A35 2.07201 -0.00020 -0.00034 -0.00042 -0.00070 2.07131 A36 2.09082 -0.00002 0.00057 0.00010 0.00065 2.09147 A37 2.09498 -0.00013 -0.00090 0.00020 -0.00071 2.09428 A38 2.07095 0.00016 0.00030 0.00002 0.00033 2.07128 A39 2.03299 0.00008 0.00087 0.00015 0.00092 2.03391 A40 2.08639 0.00003 -0.00011 -0.00019 -0.00018 2.08621 A41 2.07755 -0.00016 -0.00186 0.00012 -0.00178 2.07577 D1 -0.09309 0.00004 0.00131 0.00008 0.00136 -0.09172 D2 -2.80437 0.00006 0.00388 0.00058 0.00443 -2.79993 D3 3.06496 0.00000 0.00108 -0.00033 0.00075 3.06571 D4 0.35368 0.00001 0.00364 0.00018 0.00382 0.35750 D5 0.15529 -0.00001 -0.00103 -0.00026 -0.00129 0.15399 D6 -3.00093 0.00003 -0.00083 0.00010 -0.00075 -3.00168 D7 0.00110 -0.00006 -0.00106 0.00007 -0.00095 0.00015 D8 -2.67293 0.00009 -0.00122 -0.00040 -0.00161 -2.67455 D9 2.66090 -0.00018 -0.00109 -0.00033 -0.00150 2.65940 D10 2.67893 -0.00011 -0.00409 -0.00050 -0.00455 2.67438 D11 0.00490 0.00004 -0.00425 -0.00097 -0.00521 -0.00031 D12 -0.94445 -0.00022 -0.00412 -0.00091 -0.00510 -0.94955 D13 0.09137 0.00004 0.00037 -0.00021 0.00012 0.09150 D14 -3.06517 0.00002 -0.00136 0.00033 -0.00105 -3.06622 D15 2.80010 -0.00019 -0.00049 0.00044 0.00001 2.80011 D16 -0.35644 -0.00020 -0.00221 0.00098 -0.00117 -0.35761 D17 -2.23741 0.00008 0.00033 -0.00057 -0.00029 -2.23770 D18 0.88923 0.00006 -0.00139 -0.00003 -0.00146 0.88776 D19 -1.22469 -0.00005 -0.00116 0.00020 -0.00115 -1.22584 D20 1.13990 -0.00009 -0.00131 0.00036 -0.00091 1.13899 D21 -0.15465 -0.00002 0.00042 0.00030 0.00073 -0.15391 D22 3.00026 -0.00001 0.00195 -0.00018 0.00177 3.00203 D23 2.04935 0.00024 0.00006 -0.00103 -0.00104 2.04831 D24 0.00040 0.00024 0.00010 -0.00115 -0.00109 -0.00069 D25 -2.17072 0.00024 0.00038 -0.00099 -0.00068 -2.17140 D26 -0.00004 0.00007 0.00009 -0.00061 -0.00054 -0.00058 D27 -2.04898 0.00006 0.00013 -0.00073 -0.00059 -2.04957 D28 2.06308 0.00006 0.00041 -0.00058 -0.00018 2.06290 D29 -2.06062 -0.00024 -0.00220 -0.00096 -0.00313 -2.06375 D30 2.17362 -0.00025 -0.00216 -0.00108 -0.00319 2.17044 D31 0.00250 -0.00025 -0.00188 -0.00093 -0.00277 -0.00028 D32 1.45850 0.00018 -0.00069 -0.00025 -0.00094 1.45756 D33 1.57491 0.00007 -0.00078 -0.00031 -0.00116 1.57375 D34 -2.75450 0.00024 -0.00051 -0.00088 -0.00143 -2.75594 D35 -2.63809 0.00013 -0.00059 -0.00094 -0.00166 -2.63974 D36 -0.73189 0.00049 0.00188 -0.00017 0.00156 -0.73033 D37 -0.61547 0.00039 0.00180 -0.00023 0.00133 -0.61413 D38 -2.98721 0.00005 -0.00150 0.00134 -0.00017 -2.98738 D39 0.59240 0.00021 0.00162 0.00113 0.00274 0.59515 D40 -0.80683 -0.00017 -0.00550 0.00104 -0.00448 -0.81131 D41 2.77279 0.00000 -0.00238 0.00083 -0.00157 2.77122 D42 1.21543 -0.00004 -0.00352 0.00148 -0.00209 1.21334 D43 -1.48813 0.00013 -0.00040 0.00126 0.00082 -1.48732 D44 2.98384 0.00009 0.00318 0.00034 0.00352 2.98736 D45 -0.59581 0.00008 0.00112 -0.00017 0.00092 -0.59489 D46 -1.21712 0.00005 0.00317 0.00068 0.00386 -1.21326 D47 1.48642 0.00004 0.00111 0.00016 0.00126 1.48768 D48 0.80713 0.00008 0.00403 0.00054 0.00455 0.81169 D49 -2.77251 0.00007 0.00197 0.00003 0.00195 -2.77056 D50 -2.75438 -0.00002 0.00103 -0.00034 0.00071 -2.75367 D51 0.63135 0.00008 0.00033 0.00100 0.00137 0.63272 D52 -0.06149 -0.00002 -0.00080 -0.00093 -0.00174 -0.06323 D53 -2.95895 0.00008 -0.00150 0.00041 -0.00108 -2.96003 D54 0.00023 0.00001 -0.00161 0.00200 0.00038 0.00061 D55 -2.89652 -0.00001 -0.00137 0.00055 -0.00080 -2.89732 D56 2.89831 -0.00012 -0.00118 0.00068 -0.00054 2.89778 D57 0.00156 -0.00013 -0.00094 -0.00078 -0.00171 -0.00015 D58 2.75519 -0.00011 -0.00020 -0.00175 -0.00196 2.75323 D59 0.06277 0.00000 0.00234 -0.00197 0.00033 0.06310 D60 -0.63184 -0.00008 -0.00023 -0.00031 -0.00059 -0.63242 D61 2.95893 0.00003 0.00231 -0.00053 0.00171 2.96063 Item Value Threshold Converged? Maximum Force 0.000622 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.007025 0.001800 NO RMS Displacement 0.001883 0.001200 NO Predicted change in Energy=-1.415292D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.263862 -0.358179 -0.208523 2 6 0 0.595085 0.947237 -0.005772 3 6 0 -0.769781 0.732157 -0.008365 4 6 0 -1.003738 -0.715676 -0.212642 5 8 0 0.253073 -1.318282 -0.202334 6 1 0 1.091719 1.850660 -0.276773 7 1 0 -1.519250 1.439222 -0.281450 8 8 0 2.413949 -0.641497 -0.342076 9 8 0 -2.010643 -1.338762 -0.349758 10 6 0 -1.095932 2.209553 2.320361 11 6 0 0.445056 2.452177 2.322739 12 1 0 -1.588370 2.842256 1.594166 13 1 0 -1.494240 2.477891 3.293161 14 1 0 0.738610 2.830020 3.296426 15 1 0 0.721338 3.205341 1.597314 16 1 0 2.286259 1.280410 1.930676 17 1 0 1.414976 -0.844052 2.747749 18 1 0 -1.007478 -1.225623 2.744069 19 1 0 -2.487200 0.528857 1.922915 20 6 0 1.229383 1.173031 2.088669 21 6 0 0.745896 -0.022630 2.583140 22 6 0 -0.622820 -0.238278 2.580745 23 6 0 -1.448857 0.751211 2.084120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480703 0.000000 3 C 2.316161 1.381711 0.000000 4 C 2.295611 2.316098 1.480772 0.000000 5 O 1.394105 2.299605 2.299599 1.393849 0.000000 6 H 2.216588 1.065955 2.188212 3.313779 3.278881 7 H 3.313862 2.188256 1.065937 2.216771 3.278905 8 O 1.191975 2.438327 3.483450 3.420941 2.268689 9 O 3.421092 3.483380 2.438235 1.192013 2.268604 10 C 4.307799 3.140681 2.777056 3.870603 4.541963 11 C 3.869862 2.776566 3.141391 4.308415 4.541939 12 H 4.650560 3.304297 2.773214 4.033017 4.891667 13 H 5.283201 4.194180 3.804274 4.767611 5.448166 14 H 4.767093 3.803944 4.194987 5.284060 5.448438 15 H 4.031632 2.772158 3.304282 4.650398 4.890927 16 H 2.882090 2.592471 3.660579 4.404798 3.928966 17 H 2.999742 3.385678 3.854058 3.824993 3.205917 18 H 3.824819 3.853719 3.386044 3.000366 3.206067 19 H 4.404580 3.659967 2.592431 2.882729 3.929084 20 C 2.760957 2.200000 2.930627 3.721568 3.522572 21 C 2.859068 2.768728 3.095622 3.370152 3.111343 22 C 3.369564 3.094965 2.768904 2.859373 3.111129 23 C 3.720995 2.929808 2.200000 2.761340 3.522391 6 7 8 9 10 6 H 0.000000 7 H 2.643192 0.000000 8 O 2.821950 4.450070 0.000000 9 O 4.449987 2.821937 4.479202 0.000000 10 C 3.414634 2.746276 5.247506 4.533957 0.000000 11 C 2.745443 3.415608 4.533055 5.248229 1.559973 12 H 3.415634 2.343335 5.648374 4.630126 1.081743 13 H 4.452530 3.722540 6.182189 5.301355 1.084893 14 H 3.721772 4.453477 5.300650 6.183187 2.168693 15 H 2.341910 3.416016 4.628642 5.648334 2.194735 16 H 2.573896 4.404614 2.979166 5.524835 3.529076 17 H 4.063705 4.795735 3.253613 4.644799 3.976408 18 H 4.795375 4.064120 4.644529 3.254367 3.462338 19 H 4.403913 2.573891 5.524597 2.979958 2.217730 20 C 2.464436 3.639135 3.256413 4.769989 2.556393 21 C 3.436264 3.933672 3.423783 4.234690 2.905860 22 C 3.933028 3.436532 4.234080 3.424173 2.506693 23 C 3.638287 2.464596 4.769416 3.256893 1.518923 11 12 13 14 15 11 C 0.000000 12 H 2.194949 0.000000 13 H 2.168697 1.740174 0.000000 14 H 1.084900 2.883171 2.260448 0.000000 15 H 1.081587 2.338075 2.883378 1.740157 0.000000 16 H 2.217381 4.191104 4.193149 2.581043 2.503091 17 H 3.462152 4.892822 4.449305 3.775887 4.266405 18 H 3.976630 4.267007 3.775507 4.449962 4.892575 19 H 3.529468 2.503554 2.581139 4.193774 4.190978 20 C 1.518608 3.312186 3.251397 2.108352 2.151702 21 C 2.506587 3.825498 3.431463 2.940483 3.375241 22 C 2.906109 3.375694 2.940150 3.432222 3.825233 23 C 2.556781 2.152205 2.108380 3.252099 3.312021 16 17 18 19 20 16 H 0.000000 17 H 2.437228 0.000000 18 H 4.217880 2.452324 0.000000 19 H 4.832267 4.218081 2.437637 0.000000 20 C 1.074002 2.130130 3.344643 3.775635 0.000000 21 C 2.120458 1.072147 2.132465 3.345586 1.381256 22 C 3.345407 2.132479 1.072141 2.120648 2.380039 23 C 3.775539 3.344669 2.130310 1.074050 2.711259 21 22 23 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.380082 1.381326 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457591 1.148301 -0.221235 2 6 0 0.337245 0.690633 -1.074374 3 6 0 0.338089 -0.691078 -1.074463 4 6 0 1.458969 -1.147309 -0.221137 5 8 0 2.005870 0.000694 0.349655 6 1 0 -0.039057 1.321152 -1.847097 7 1 0 -0.037650 -1.322040 -1.847075 8 8 0 1.874903 2.240254 0.011775 9 8 0 1.877138 -2.238947 0.012009 10 6 0 -2.382327 -0.780606 -0.523682 11 6 0 -2.382742 0.779367 -0.523818 12 1 0 -2.354794 -1.169833 -1.532598 13 1 0 -3.306410 -1.131055 -0.076189 14 1 0 -3.307279 1.129392 -0.076916 15 1 0 -2.354724 1.168241 -1.532690 16 1 0 -1.090968 2.415729 0.231442 17 1 0 -0.301993 1.226257 2.206982 18 1 0 -0.301268 -1.226066 2.207351 19 1 0 -1.089409 -2.416538 0.231576 20 6 0 -1.245508 1.355220 0.301568 21 6 0 -0.825444 0.692619 1.438394 22 6 0 -0.824770 -0.692983 1.438421 23 6 0 -1.244393 -1.356039 0.301611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2384239 0.8929403 0.6714275 Standard basis: 3-21G (6D, 7F) There are 137 symmetry adapted cartesian basis functions of A symmetry. There are 137 symmetry adapted basis functions of A symmetry. 137 basis functions, 225 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.4189113374 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 2.95D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\product_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000383 0.000086 0.000091 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=46075041. 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(RHF) = -605.610797870 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023868 -0.000071152 -0.000053743 2 6 0.002270702 0.000798315 0.007317594 3 6 -0.002318006 0.000026796 0.007438847 4 6 -0.000124801 -0.000013159 0.000009050 5 8 0.000064621 0.000091552 0.000013645 6 1 0.000011264 0.000000562 -0.000001597 7 1 -0.000017486 0.000002458 -0.000006083 8 8 0.000057584 0.000027563 0.000008969 9 8 -0.000025051 0.000006358 -0.000013129 10 6 -0.000155048 -0.000074444 -0.000077532 11 6 0.000018918 -0.000006081 -0.000026077 12 1 0.000045437 -0.000100628 0.000052678 13 1 0.000000969 -0.000000548 0.000003467 14 1 0.000005575 -0.000004036 -0.000003258 15 1 0.000020389 -0.000008953 0.000006869 16 1 0.000005520 0.000007574 -0.000009242 17 1 -0.000008639 0.000000307 0.000014314 18 1 -0.000004162 0.000001270 -0.000022037 19 1 0.000033919 0.000015198 0.000002164 20 6 -0.002152677 -0.000745645 -0.007344621 21 6 -0.000039595 -0.000026075 -0.000033226 22 6 -0.000014576 0.000045609 0.000028998 23 6 0.002349012 0.000027160 -0.007306049 ------------------------------------------------------------------- Cartesian Forces: Max 0.007438847 RMS 0.001857944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007727784 RMS 0.000936812 Search for a local minimum. Step number 40 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 26 27 28 34 35 36 37 38 39 40 DE= -5.78D-06 DEPred=-1.42D-06 R= 4.08D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 5.0454D+00 5.5707D-02 Trust test= 4.08D+00 RLast= 1.86D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 0 1 1 ITU= 1 1 1 1 1 0 0 0 0 0 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00174 0.00728 0.01228 0.01574 0.01705 Eigenvalues --- 0.01990 0.02048 0.02278 0.02488 0.02580 Eigenvalues --- 0.03056 0.03238 0.03550 0.04274 0.05049 Eigenvalues --- 0.05291 0.05420 0.05735 0.06670 0.07127 Eigenvalues --- 0.09274 0.09739 0.10828 0.10951 0.12249 Eigenvalues --- 0.13831 0.14245 0.14594 0.15521 0.15690 Eigenvalues --- 0.18638 0.19749 0.22409 0.24780 0.24805 Eigenvalues --- 0.25211 0.26861 0.28752 0.29928 0.30727 Eigenvalues --- 0.32372 0.33035 0.33505 0.34042 0.34139 Eigenvalues --- 0.34921 0.35051 0.35159 0.35470 0.36462 Eigenvalues --- 0.39864 0.41541 0.43242 0.44735 0.46305 Eigenvalues --- 0.48959 0.52595 0.53989 0.64964 1.03928 Eigenvalues --- 1.067511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-3.78201499D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78856 0.23194 0.05001 -0.24395 0.17344 Iteration 1 RMS(Cart)= 0.00025902 RMS(Int)= 0.00002139 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002139 Iteration 1 RMS(Cart)= 0.00001243 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79812 0.00000 -0.00004 0.00005 0.00001 2.79813 R2 2.63448 -0.00001 0.00002 -0.00009 -0.00007 2.63441 R3 2.25251 0.00005 0.00001 0.00003 0.00004 2.25254 R4 2.61106 0.00005 0.00008 -0.00003 0.00007 2.61112 R5 2.01436 0.00001 -0.00001 0.00002 0.00000 2.01437 R6 4.15740 -0.00773 0.00000 0.00000 0.00000 4.15740 R7 2.79825 -0.00002 -0.00004 -0.00004 -0.00007 2.79818 R8 2.01433 0.00020 0.00006 -0.00003 0.00001 2.01434 R9 5.24061 -0.00043 -0.00100 -0.00027 -0.00123 5.23939 R10 4.15740 -0.00692 0.00000 0.00000 0.00000 4.15740 R11 2.63399 0.00007 0.00000 0.00014 0.00014 2.63413 R12 2.25258 0.00002 0.00001 0.00000 0.00000 2.25258 R13 4.42826 -0.00018 -0.00058 -0.00117 -0.00175 4.42651 R14 2.94792 0.00008 0.00008 0.00016 0.00024 2.94816 R15 2.04420 -0.00054 -0.00005 -0.00015 -0.00018 2.04402 R16 2.05015 0.00000 -0.00001 0.00001 0.00001 2.05016 R17 2.87035 -0.00007 0.00013 -0.00048 -0.00035 2.87000 R18 2.05016 0.00000 0.00000 -0.00002 -0.00002 2.05015 R19 2.04390 -0.00001 0.00000 -0.00001 -0.00001 2.04389 R20 2.86975 -0.00002 -0.00005 0.00004 -0.00001 2.86974 R21 2.02957 0.00001 0.00001 0.00000 0.00001 2.02958 R22 2.02606 0.00000 0.00000 -0.00001 -0.00001 2.02605 R23 2.02605 0.00000 -0.00001 0.00000 -0.00001 2.02604 R24 2.02966 -0.00004 0.00013 -0.00016 -0.00004 2.02962 R25 2.61019 -0.00001 0.00011 -0.00002 0.00009 2.61028 R26 2.61841 0.00000 -0.00007 0.00004 -0.00004 2.61837 R27 2.61033 0.00000 0.00001 -0.00010 -0.00010 2.61023 A1 1.85363 -0.00003 -0.00008 -0.00004 -0.00012 1.85351 A2 2.29252 -0.00003 0.00002 -0.00012 -0.00010 2.29242 A3 2.13693 0.00006 0.00006 0.00016 0.00021 2.13714 A4 1.88458 -0.00001 0.00002 -0.00003 0.00000 1.88458 A5 2.09665 -0.00001 -0.00003 -0.00006 -0.00009 2.09656 A6 2.20393 0.00001 0.00000 0.00006 0.00005 2.20398 A7 1.88444 0.00005 0.00002 0.00011 0.00012 1.88457 A8 2.20404 -0.00013 -0.00021 0.00010 -0.00008 2.20396 A9 1.74371 0.00003 -0.00037 0.00054 0.00011 1.74382 A10 2.09687 0.00002 0.00009 -0.00024 -0.00016 2.09671 A11 2.46075 -0.00013 0.00043 -0.00023 0.00023 2.46098 A12 1.85379 -0.00008 -0.00008 -0.00015 -0.00022 1.85357 A13 2.29217 0.00002 0.00000 0.00007 0.00007 2.29224 A14 2.13711 0.00006 0.00007 0.00008 0.00015 2.13726 A15 1.93477 0.00007 0.00011 0.00010 0.00021 1.93497 A16 1.93879 0.00021 -0.00006 0.00003 -0.00008 1.93871 A17 1.89952 -0.00012 0.00015 -0.00007 0.00009 1.89962 A18 1.95961 -0.00002 -0.00008 -0.00001 -0.00003 1.95958 A19 1.86519 0.00013 0.00003 0.00001 0.00004 1.86523 A20 1.92984 -0.00047 -0.00006 -0.00009 -0.00012 1.92972 A21 1.86673 0.00028 0.00001 0.00014 0.00011 1.86684 A22 1.89951 -0.00005 -0.00008 0.00000 -0.00009 1.89942 A23 1.93865 0.00006 -0.00002 0.00012 0.00008 1.93873 A24 1.95946 0.00003 -0.00001 0.00012 0.00015 1.95961 A25 1.86535 0.00000 0.00004 -0.00005 0.00000 1.86535 A26 1.86705 0.00005 0.00005 -0.00013 -0.00010 1.86696 A27 1.92969 -0.00009 0.00003 -0.00008 -0.00006 1.92963 A28 1.37813 -0.00139 0.00039 -0.00009 0.00032 1.37844 A29 1.74539 -0.00125 0.00030 -0.00009 0.00036 1.74575 A30 2.03387 -0.00001 0.00009 0.00001 0.00009 2.03396 A31 2.08653 0.00000 -0.00010 -0.00009 -0.00016 2.08637 A32 2.07563 0.00004 -0.00005 0.00016 0.00010 2.07573 A33 2.09408 0.00002 -0.00004 0.00005 0.00001 2.09408 A34 2.09149 0.00001 0.00007 -0.00007 -0.00001 2.09148 A35 2.07131 -0.00004 0.00004 0.00004 0.00009 2.07140 A36 2.09147 -0.00002 0.00002 -0.00006 -0.00004 2.09143 A37 2.09428 -0.00003 -0.00010 -0.00008 -0.00019 2.09409 A38 2.07128 0.00006 0.00002 0.00009 0.00011 2.07139 A39 2.03391 0.00001 0.00002 0.00004 0.00003 2.03395 A40 2.08621 -0.00004 0.00004 0.00002 0.00010 2.08631 A41 2.07577 0.00000 -0.00013 0.00007 -0.00007 2.07570 D1 -0.09172 0.00000 0.00002 0.00006 0.00007 -0.09165 D2 -2.79993 -0.00001 0.00004 0.00012 0.00015 -2.79978 D3 3.06571 0.00001 0.00001 0.00027 0.00028 3.06598 D4 0.35750 0.00001 0.00003 0.00032 0.00035 0.35785 D5 0.15399 0.00002 0.00000 0.00001 0.00001 0.15400 D6 -3.00168 0.00000 0.00001 -0.00018 -0.00018 -3.00186 D7 0.00015 -0.00001 -0.00002 -0.00010 -0.00011 0.00004 D8 -2.67455 0.00012 0.00016 0.00003 0.00018 -2.67437 D9 2.65940 -0.00012 0.00024 0.00024 0.00047 2.65987 D10 2.67438 -0.00001 -0.00005 -0.00020 -0.00024 2.67414 D11 -0.00031 0.00012 0.00013 -0.00007 0.00005 -0.00026 D12 -0.94955 -0.00012 0.00021 0.00014 0.00034 -0.94922 D13 0.09150 0.00001 0.00002 0.00009 0.00009 0.09159 D14 -3.06622 0.00003 -0.00026 0.00038 0.00011 -3.06612 D15 2.80011 -0.00015 -0.00024 0.00007 -0.00016 2.79995 D16 -0.35761 -0.00013 -0.00052 0.00036 -0.00014 -0.35775 D17 -2.23770 0.00005 0.00022 -0.00099 -0.00078 -2.23849 D18 0.88776 0.00008 -0.00006 -0.00070 -0.00077 0.88699 D19 -1.22584 0.00014 -0.00040 0.00014 -0.00031 -1.22616 D20 1.13899 0.00011 -0.00057 0.00109 0.00052 1.13951 D21 -0.15391 -0.00002 -0.00001 -0.00006 -0.00007 -0.15398 D22 3.00203 -0.00004 0.00024 -0.00031 -0.00008 3.00195 D23 2.04831 0.00026 0.00080 -0.00021 0.00057 2.04888 D24 -0.00069 0.00026 0.00081 -0.00022 0.00058 -0.00010 D25 -2.17140 0.00031 0.00080 -0.00030 0.00049 -2.17091 D26 -0.00058 0.00005 0.00071 -0.00019 0.00051 -0.00007 D27 -2.04957 0.00005 0.00072 -0.00020 0.00052 -2.04905 D28 2.06290 0.00009 0.00071 -0.00028 0.00043 2.06333 D29 -2.06375 -0.00020 0.00064 -0.00032 0.00033 -2.06342 D30 2.17044 -0.00020 0.00065 -0.00032 0.00034 2.17078 D31 -0.00028 -0.00016 0.00064 -0.00040 0.00025 -0.00003 D32 1.45756 0.00025 0.00017 -0.00035 -0.00019 1.45737 D33 1.57375 0.00012 0.00041 -0.00046 -0.00008 1.57367 D34 -2.75594 0.00031 0.00033 -0.00041 -0.00010 -2.75603 D35 -2.63974 0.00018 0.00058 -0.00052 0.00002 -2.63973 D36 -0.73033 0.00047 0.00034 -0.00030 0.00000 -0.73033 D37 -0.61413 0.00034 0.00059 -0.00040 0.00011 -0.61402 D38 -2.98738 0.00005 -0.00073 0.00051 -0.00022 -2.98760 D39 0.59515 0.00010 -0.00052 0.00018 -0.00035 0.59480 D40 -0.81131 -0.00003 -0.00090 0.00047 -0.00044 -0.81175 D41 2.77122 0.00002 -0.00070 0.00014 -0.00056 2.77065 D42 1.21334 0.00004 -0.00088 0.00050 -0.00039 1.21295 D43 -1.48732 0.00009 -0.00068 0.00018 -0.00051 -1.48783 D44 2.98736 0.00004 -0.00025 0.00029 0.00004 2.98740 D45 -0.59489 0.00010 -0.00037 0.00053 0.00015 -0.59474 D46 -1.21326 0.00002 -0.00032 0.00028 -0.00004 -1.21330 D47 1.48768 0.00009 -0.00044 0.00051 0.00007 1.48775 D48 0.81169 0.00000 -0.00023 0.00010 -0.00013 0.81156 D49 -2.77056 0.00007 -0.00035 0.00034 -0.00002 -2.77058 D50 -2.75367 -0.00003 0.00023 -0.00024 0.00000 -2.75367 D51 0.63272 0.00000 -0.00009 -0.00034 -0.00041 0.63230 D52 -0.06323 0.00002 0.00014 -0.00003 0.00011 -0.06312 D53 -2.96003 0.00005 -0.00018 -0.00014 -0.00031 -2.96034 D54 0.00061 -0.00001 -0.00039 -0.00038 -0.00077 -0.00016 D55 -2.89732 -0.00002 -0.00007 -0.00015 -0.00022 -2.89754 D56 2.89778 -0.00003 -0.00008 -0.00026 -0.00035 2.89743 D57 -0.00015 -0.00005 0.00023 -0.00003 0.00020 0.00005 D58 2.75323 -0.00003 0.00037 0.00024 0.00060 2.75383 D59 0.06310 0.00002 0.00055 -0.00009 0.00045 0.06355 D60 -0.63242 -0.00002 0.00007 0.00002 0.00008 -0.63235 D61 2.96063 0.00003 0.00025 -0.00031 -0.00008 2.96056 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000966 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-2.290956D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4807 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3941 -DE/DX = 0.0 ! ! R3 R(1,8) 1.192 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3817 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.066 -DE/DX = 0.0 ! ! R6 R(2,20) 2.2 -DE/DX = -0.0077 ! ! R7 R(3,4) 1.4808 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0659 -DE/DX = 0.0002 ! ! R9 R(3,12) 2.7732 -DE/DX = -0.0004 ! ! R10 R(3,23) 2.2 -DE/DX = -0.0069 ! ! R11 R(4,5) 1.3938 -DE/DX = 0.0001 ! ! R12 R(4,9) 1.192 -DE/DX = 0.0 ! ! R13 R(7,12) 2.3433 -DE/DX = -0.0002 ! ! R14 R(10,11) 1.56 -DE/DX = 0.0001 ! ! R15 R(10,12) 1.0817 -DE/DX = -0.0005 ! ! R16 R(10,13) 1.0849 -DE/DX = 0.0 ! ! R17 R(10,23) 1.5189 -DE/DX = -0.0001 ! ! R18 R(11,14) 1.0849 -DE/DX = 0.0 ! ! R19 R(11,15) 1.0816 -DE/DX = 0.0 ! ! R20 R(11,20) 1.5186 -DE/DX = 0.0 ! ! R21 R(16,20) 1.074 -DE/DX = 0.0 ! ! R22 R(17,21) 1.0721 -DE/DX = 0.0 ! ! R23 R(18,22) 1.0721 -DE/DX = 0.0 ! ! R24 R(19,23) 1.0741 -DE/DX = 0.0 ! ! R25 R(20,21) 1.3813 -DE/DX = 0.0 ! ! R26 R(21,22) 1.3856 -DE/DX = 0.0 ! ! R27 R(22,23) 1.3813 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.2051 -DE/DX = 0.0 ! ! A2 A(2,1,8) 131.3518 -DE/DX = 0.0 ! ! A3 A(5,1,8) 122.4369 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 107.9787 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.1292 -DE/DX = 0.0 ! ! A6 A(3,2,6) 126.276 -DE/DX = 0.0 ! ! A7 A(2,3,4) 107.9706 -DE/DX = 0.0 ! ! A8 A(2,3,7) 126.2822 -DE/DX = -0.0001 ! ! A9 A(2,3,12) 99.9072 -DE/DX = 0.0 ! ! A10 A(4,3,7) 120.1417 -DE/DX = 0.0 ! ! A11 A(4,3,12) 140.9904 -DE/DX = -0.0001 ! ! A12 A(3,4,5) 106.2144 -DE/DX = -0.0001 ! ! A13 A(3,4,9) 131.3319 -DE/DX = 0.0 ! ! A14 A(5,4,9) 122.4473 -DE/DX = 0.0001 ! ! A15 A(1,5,4) 110.8539 -DE/DX = 0.0001 ! ! A16 A(11,10,12) 111.0843 -DE/DX = 0.0002 ! ! A17 A(11,10,13) 108.8345 -DE/DX = -0.0001 ! ! A18 A(11,10,23) 112.2773 -DE/DX = 0.0 ! ! A19 A(12,10,13) 106.8674 -DE/DX = 0.0001 ! ! A20 A(12,10,23) 110.5717 -DE/DX = -0.0005 ! ! A21 A(13,10,23) 106.9557 -DE/DX = 0.0003 ! ! A22 A(10,11,14) 108.8338 -DE/DX = -0.0001 ! ! A23 A(10,11,15) 111.0766 -DE/DX = 0.0001 ! ! A24 A(10,11,20) 112.2687 -DE/DX = 0.0 ! ! A25 A(14,11,15) 106.8766 -DE/DX = 0.0 ! ! A26 A(14,11,20) 106.9742 -DE/DX = 0.0001 ! ! A27 A(15,11,20) 110.5631 -DE/DX = -0.0001 ! ! A28 A(3,12,10) 78.9608 -DE/DX = -0.0014 ! ! A29 A(7,12,10) 100.0033 -DE/DX = -0.0013 ! ! A30 A(11,20,16) 116.5322 -DE/DX = 0.0 ! ! A31 A(11,20,21) 119.5493 -DE/DX = 0.0 ! ! A32 A(16,20,21) 118.9249 -DE/DX = 0.0 ! ! A33 A(17,21,20) 119.9817 -DE/DX = 0.0 ! ! A34 A(17,21,22) 119.8333 -DE/DX = 0.0 ! ! A35 A(20,21,22) 118.6771 -DE/DX = 0.0 ! ! A36 A(18,22,21) 119.8324 -DE/DX = 0.0 ! ! A37 A(18,22,23) 119.9932 -DE/DX = 0.0 ! ! A38 A(21,22,23) 118.6756 -DE/DX = 0.0001 ! ! A39 A(10,23,19) 116.5346 -DE/DX = 0.0 ! ! A40 A(10,23,22) 119.5311 -DE/DX = 0.0 ! ! A41 A(19,23,22) 118.933 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -5.2552 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -160.4242 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 175.652 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 20.483 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 8.8231 -DE/DX = 0.0 ! ! D6 D(8,1,5,4) -171.9838 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0085 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) -153.2403 -DE/DX = 0.0001 ! ! D9 D(1,2,3,12) 152.3722 -DE/DX = -0.0001 ! ! D10 D(6,2,3,4) 153.2308 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -0.018 -DE/DX = 0.0001 ! ! D12 D(6,2,3,12) -54.4055 -DE/DX = -0.0001 ! ! D13 D(2,3,4,5) 5.2424 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -175.6816 -DE/DX = 0.0 ! ! D15 D(7,3,4,5) 160.4345 -DE/DX = -0.0002 ! ! D16 D(7,3,4,9) -20.4895 -DE/DX = -0.0001 ! ! D17 D(12,3,4,5) -128.2109 -DE/DX = 0.0001 ! ! D18 D(12,3,4,9) 50.8652 -DE/DX = 0.0001 ! ! D19 D(2,3,12,10) -70.2357 -DE/DX = 0.0001 ! ! D20 D(4,3,12,10) 65.2591 -DE/DX = 0.0001 ! ! D21 D(3,4,5,1) -8.8185 -DE/DX = 0.0 ! ! D22 D(9,4,5,1) 172.0037 -DE/DX = 0.0 ! ! D23 D(12,10,11,14) 117.3592 -DE/DX = 0.0003 ! ! D24 D(12,10,11,15) -0.0394 -DE/DX = 0.0003 ! ! D25 D(12,10,11,20) -124.4123 -DE/DX = 0.0003 ! ! D26 D(13,10,11,14) -0.0331 -DE/DX = 0.0 ! ! D27 D(13,10,11,15) -117.4318 -DE/DX = 0.0 ! ! D28 D(13,10,11,20) 118.1953 -DE/DX = 0.0001 ! ! D29 D(23,10,11,14) -118.2443 -DE/DX = -0.0002 ! ! D30 D(23,10,11,15) 124.357 -DE/DX = -0.0002 ! ! D31 D(23,10,11,20) -0.0159 -DE/DX = -0.0002 ! ! D32 D(11,10,12,3) 83.512 -DE/DX = 0.0003 ! ! D33 D(11,10,12,7) 90.1693 -DE/DX = 0.0001 ! ! D34 D(13,10,12,3) -157.9035 -DE/DX = 0.0003 ! ! D35 D(13,10,12,7) -151.2462 -DE/DX = 0.0002 ! ! D36 D(23,10,12,3) -41.8447 -DE/DX = 0.0005 ! ! D37 D(23,10,12,7) -35.1873 -DE/DX = 0.0003 ! ! D38 D(11,10,23,19) -171.1643 -DE/DX = 0.0001 ! ! D39 D(11,10,23,22) 34.0994 -DE/DX = 0.0001 ! ! D40 D(12,10,23,19) -46.4846 -DE/DX = 0.0 ! ! D41 D(12,10,23,22) 158.7791 -DE/DX = 0.0 ! ! D42 D(13,10,23,19) 69.5192 -DE/DX = 0.0 ! ! D43 D(13,10,23,22) -85.217 -DE/DX = 0.0001 ! ! D44 D(10,11,20,16) 171.163 -DE/DX = 0.0 ! ! D45 D(10,11,20,21) -34.0847 -DE/DX = 0.0001 ! ! D46 D(14,11,20,16) -69.5145 -DE/DX = 0.0 ! ! D47 D(14,11,20,21) 85.2378 -DE/DX = 0.0001 ! ! D48 D(15,11,20,16) 46.5062 -DE/DX = 0.0 ! ! D49 D(15,11,20,21) -158.7415 -DE/DX = 0.0001 ! ! D50 D(11,20,21,17) -157.7738 -DE/DX = 0.0 ! ! D51 D(11,20,21,22) 36.2519 -DE/DX = 0.0 ! ! D52 D(16,20,21,17) -3.6228 -DE/DX = 0.0 ! ! D53 D(16,20,21,22) -169.5971 -DE/DX = 0.0 ! ! D54 D(17,21,22,18) 0.035 -DE/DX = 0.0 ! ! D55 D(17,21,22,23) -166.0044 -DE/DX = 0.0 ! ! D56 D(20,21,22,18) 166.0306 -DE/DX = 0.0 ! ! D57 D(20,21,22,23) -0.0089 -DE/DX = 0.0 ! ! D58 D(18,22,23,10) 157.7484 -DE/DX = 0.0 ! ! D59 D(18,22,23,19) 3.6155 -DE/DX = 0.0 ! ! D60 D(21,22,23,10) -36.2352 -DE/DX = 0.0 ! ! D61 D(21,22,23,19) 169.6319 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.263862 -0.358179 -0.208523 2 6 0 0.595085 0.947237 -0.005772 3 6 0 -0.769781 0.732157 -0.008365 4 6 0 -1.003738 -0.715676 -0.212642 5 8 0 0.253073 -1.318282 -0.202334 6 1 0 1.091719 1.850660 -0.276773 7 1 0 -1.519250 1.439222 -0.281450 8 8 0 2.413949 -0.641497 -0.342076 9 8 0 -2.010643 -1.338762 -0.349758 10 6 0 -1.095932 2.209553 2.320361 11 6 0 0.445056 2.452177 2.322739 12 1 0 -1.588370 2.842256 1.594166 13 1 0 -1.494240 2.477891 3.293161 14 1 0 0.738610 2.830020 3.296426 15 1 0 0.721338 3.205341 1.597314 16 1 0 2.286259 1.280410 1.930676 17 1 0 1.414976 -0.844052 2.747749 18 1 0 -1.007478 -1.225623 2.744069 19 1 0 -2.487200 0.528857 1.922915 20 6 0 1.229383 1.173031 2.088669 21 6 0 0.745896 -0.022630 2.583140 22 6 0 -0.622820 -0.238278 2.580745 23 6 0 -1.448857 0.751211 2.084120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480703 0.000000 3 C 2.316161 1.381711 0.000000 4 C 2.295611 2.316098 1.480772 0.000000 5 O 1.394105 2.299605 2.299599 1.393849 0.000000 6 H 2.216588 1.065955 2.188212 3.313779 3.278881 7 H 3.313862 2.188256 1.065937 2.216771 3.278905 8 O 1.191975 2.438327 3.483450 3.420941 2.268689 9 O 3.421092 3.483380 2.438235 1.192013 2.268604 10 C 4.307799 3.140681 2.777056 3.870603 4.541963 11 C 3.869862 2.776566 3.141391 4.308415 4.541939 12 H 4.650560 3.304297 2.773214 4.033017 4.891667 13 H 5.283201 4.194180 3.804274 4.767611 5.448166 14 H 4.767093 3.803944 4.194987 5.284060 5.448438 15 H 4.031632 2.772158 3.304282 4.650398 4.890927 16 H 2.882090 2.592471 3.660579 4.404798 3.928966 17 H 2.999742 3.385678 3.854058 3.824993 3.205917 18 H 3.824819 3.853719 3.386044 3.000366 3.206067 19 H 4.404580 3.659967 2.592431 2.882729 3.929084 20 C 2.760957 2.200000 2.930627 3.721568 3.522572 21 C 2.859068 2.768728 3.095622 3.370152 3.111343 22 C 3.369564 3.094965 2.768904 2.859373 3.111129 23 C 3.720995 2.929808 2.200000 2.761340 3.522391 6 7 8 9 10 6 H 0.000000 7 H 2.643192 0.000000 8 O 2.821950 4.450070 0.000000 9 O 4.449987 2.821937 4.479202 0.000000 10 C 3.414634 2.746276 5.247506 4.533957 0.000000 11 C 2.745443 3.415608 4.533055 5.248229 1.559973 12 H 3.415634 2.343335 5.648374 4.630126 1.081743 13 H 4.452530 3.722540 6.182189 5.301355 1.084893 14 H 3.721772 4.453477 5.300650 6.183187 2.168693 15 H 2.341910 3.416016 4.628642 5.648334 2.194735 16 H 2.573896 4.404614 2.979166 5.524835 3.529076 17 H 4.063705 4.795735 3.253613 4.644799 3.976408 18 H 4.795375 4.064120 4.644529 3.254367 3.462338 19 H 4.403913 2.573891 5.524597 2.979958 2.217730 20 C 2.464436 3.639135 3.256413 4.769989 2.556393 21 C 3.436264 3.933672 3.423783 4.234690 2.905860 22 C 3.933028 3.436532 4.234080 3.424173 2.506693 23 C 3.638287 2.464596 4.769416 3.256893 1.518923 11 12 13 14 15 11 C 0.000000 12 H 2.194949 0.000000 13 H 2.168697 1.740174 0.000000 14 H 1.084900 2.883171 2.260448 0.000000 15 H 1.081587 2.338075 2.883378 1.740157 0.000000 16 H 2.217381 4.191104 4.193149 2.581043 2.503091 17 H 3.462152 4.892822 4.449305 3.775887 4.266405 18 H 3.976630 4.267007 3.775507 4.449962 4.892575 19 H 3.529468 2.503554 2.581139 4.193774 4.190978 20 C 1.518608 3.312186 3.251397 2.108352 2.151702 21 C 2.506587 3.825498 3.431463 2.940483 3.375241 22 C 2.906109 3.375694 2.940150 3.432222 3.825233 23 C 2.556781 2.152205 2.108380 3.252099 3.312021 16 17 18 19 20 16 H 0.000000 17 H 2.437228 0.000000 18 H 4.217880 2.452324 0.000000 19 H 4.832267 4.218081 2.437637 0.000000 20 C 1.074002 2.130130 3.344643 3.775635 0.000000 21 C 2.120458 1.072147 2.132465 3.345586 1.381256 22 C 3.345407 2.132479 1.072141 2.120648 2.380039 23 C 3.775539 3.344669 2.130310 1.074050 2.711259 21 22 23 21 C 0.000000 22 C 1.385602 0.000000 23 C 2.380082 1.381326 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457591 1.148301 -0.221235 2 6 0 0.337245 0.690633 -1.074374 3 6 0 0.338089 -0.691078 -1.074463 4 6 0 1.458969 -1.147309 -0.221137 5 8 0 2.005870 0.000694 0.349655 6 1 0 -0.039057 1.321152 -1.847097 7 1 0 -0.037650 -1.322040 -1.847075 8 8 0 1.874903 2.240254 0.011775 9 8 0 1.877138 -2.238947 0.012009 10 6 0 -2.382327 -0.780606 -0.523682 11 6 0 -2.382742 0.779367 -0.523818 12 1 0 -2.354794 -1.169833 -1.532598 13 1 0 -3.306410 -1.131055 -0.076189 14 1 0 -3.307279 1.129392 -0.076916 15 1 0 -2.354724 1.168241 -1.532690 16 1 0 -1.090968 2.415729 0.231442 17 1 0 -0.301993 1.226257 2.206982 18 1 0 -0.301268 -1.226066 2.207351 19 1 0 -1.089409 -2.416538 0.231576 20 6 0 -1.245508 1.355220 0.301568 21 6 0 -0.825444 0.692619 1.438394 22 6 0 -0.824770 -0.692983 1.438421 23 6 0 -1.244393 -1.356039 0.301611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2384239 0.8929403 0.6714275 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.52065 -20.46453 -20.46408 -11.34900 -11.34806 Alpha occ. eigenvalues -- -11.22812 -11.22731 -11.22309 -11.22278 -11.20352 Alpha occ. eigenvalues -- -11.20317 -11.19593 -11.19558 -1.50051 -1.43336 Alpha occ. eigenvalues -- -1.38318 -1.18347 -1.11373 -1.04946 -1.04937 Alpha occ. eigenvalues -- -0.93995 -0.87903 -0.85360 -0.83567 -0.79483 Alpha occ. eigenvalues -- -0.73457 -0.69587 -0.69508 -0.68542 -0.65382 Alpha occ. eigenvalues -- -0.65310 -0.63090 -0.61681 -0.61667 -0.60619 Alpha occ. eigenvalues -- -0.58199 -0.56945 -0.55842 -0.53488 -0.51357 Alpha occ. eigenvalues -- -0.50108 -0.48396 -0.46439 -0.45864 -0.43546 Alpha occ. eigenvalues -- -0.35990 -0.32559 Alpha virt. eigenvalues -- 0.07595 0.09437 0.18379 0.22125 0.23745 Alpha virt. eigenvalues -- 0.26777 0.27740 0.28397 0.31458 0.32212 Alpha virt. eigenvalues -- 0.32872 0.32890 0.36234 0.36629 0.36855 Alpha virt. eigenvalues -- 0.38860 0.40981 0.41328 0.42160 0.45945 Alpha virt. eigenvalues -- 0.47530 0.47999 0.56142 0.57732 0.64686 Alpha virt. eigenvalues -- 0.65918 0.68389 0.70179 0.84651 0.86125 Alpha virt. eigenvalues -- 0.87465 0.92197 0.93838 0.93884 0.96611 Alpha virt. eigenvalues -- 0.96691 0.99772 1.00462 1.02516 1.03042 Alpha virt. eigenvalues -- 1.05101 1.08953 1.09126 1.10884 1.12662 Alpha virt. eigenvalues -- 1.15838 1.16452 1.17475 1.20260 1.22867 Alpha virt. eigenvalues -- 1.27219 1.27657 1.27834 1.29242 1.30400 Alpha virt. eigenvalues -- 1.31183 1.34071 1.35505 1.36828 1.37975 Alpha virt. eigenvalues -- 1.39144 1.41315 1.45521 1.49305 1.52688 Alpha virt. eigenvalues -- 1.59200 1.62350 1.70014 1.73353 1.77921 Alpha virt. eigenvalues -- 1.83206 1.87646 1.91190 1.91335 1.94214 Alpha virt. eigenvalues -- 1.94814 1.99696 2.03998 2.04720 2.09270 Alpha virt. eigenvalues -- 2.14064 2.16479 2.43297 2.45523 2.52358 Alpha virt. eigenvalues -- 2.61945 3.26567 3.57063 3.75614 3.94238 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.388244 0.138133 -0.071228 -0.082163 0.189571 -0.022775 2 C 0.138133 6.011207 0.170554 -0.071247 -0.106577 0.388037 3 C -0.071228 0.170554 6.011018 0.138214 -0.106594 -0.024937 4 C -0.082163 -0.071247 0.138214 4.388021 0.189552 0.002090 5 O 0.189571 -0.106577 -0.106594 0.189552 8.631244 0.001413 6 H -0.022775 0.388037 -0.024937 0.002090 0.001413 0.377917 7 H 0.002090 -0.024943 0.388071 -0.022756 0.001412 -0.000139 8 O 0.576821 -0.083326 0.003589 -0.001247 -0.045428 -0.000840 9 O -0.001245 0.003591 -0.083348 0.576775 -0.045433 -0.000002 10 C -0.000013 -0.005771 -0.033674 0.000421 -0.000012 -0.000193 11 C 0.000421 -0.033738 -0.005749 -0.000012 -0.000012 -0.001273 12 H -0.000001 0.001144 -0.003427 0.000056 0.000000 -0.000140 13 H 0.000002 0.000027 0.001732 -0.000022 0.000000 0.000008 14 H -0.000022 0.001734 0.000027 0.000002 0.000000 0.000018 15 H 0.000056 -0.003439 0.001144 -0.000001 0.000000 0.002237 16 H 0.001470 -0.013512 0.000635 -0.000047 0.000036 -0.000078 17 H 0.000569 0.001087 -0.000164 0.000059 -0.000193 -0.000006 18 H 0.000059 -0.000164 0.001086 0.000566 -0.000193 0.000000 19 H -0.000047 0.000636 -0.013509 0.001468 0.000035 -0.000008 20 C -0.018244 0.070877 -0.021746 0.002061 -0.000988 -0.009103 21 C -0.021099 -0.019359 -0.030879 0.002672 0.002659 0.000275 22 C 0.002669 -0.030936 -0.019339 -0.021075 0.002666 0.000051 23 C 0.002065 -0.021799 0.070859 -0.018224 -0.000989 0.000810 7 8 9 10 11 12 1 C 0.002090 0.576821 -0.001245 -0.000013 0.000421 -0.000001 2 C -0.024943 -0.083326 0.003591 -0.005771 -0.033738 0.001144 3 C 0.388071 0.003589 -0.083348 -0.033674 -0.005749 -0.003427 4 C -0.022756 -0.001247 0.576775 0.000421 -0.000012 0.000056 5 O 0.001412 -0.045428 -0.045433 -0.000012 -0.000012 0.000000 6 H -0.000139 -0.000840 -0.000002 -0.000193 -0.001273 -0.000140 7 H 0.377866 -0.000002 -0.000843 -0.001268 -0.000192 0.002231 8 O -0.000002 8.142917 -0.000001 0.000000 0.000014 0.000000 9 O -0.000843 -0.000001 8.143022 0.000014 0.000000 0.000001 10 C -0.001268 0.000000 0.000014 5.440655 0.231362 0.387537 11 C -0.000192 0.000014 0.000000 0.231362 5.440759 -0.037112 12 H 0.002231 0.000000 0.000001 0.387537 -0.037112 0.493694 13 H 0.000018 0.000000 0.000000 0.396011 -0.042632 -0.025840 14 H 0.000008 0.000000 0.000000 -0.042624 0.396049 0.002065 15 H -0.000140 0.000001 0.000000 -0.037126 0.387560 -0.004238 16 H -0.000008 0.002115 0.000000 0.002167 -0.031047 -0.000045 17 H 0.000000 0.000233 0.000000 0.000018 0.001721 0.000001 18 H -0.000006 0.000000 0.000232 0.001719 0.000018 -0.000020 19 H -0.000080 0.000000 0.002110 -0.031022 0.002163 -0.001026 20 C 0.000808 -0.001895 0.000003 -0.061936 0.266105 0.003002 21 C 0.000050 -0.001718 0.000115 0.010720 -0.103837 -0.000370 22 C 0.000275 0.000115 -0.001716 -0.103848 0.010728 0.004060 23 C -0.009093 0.000003 -0.001890 0.266229 -0.061875 -0.045680 13 14 15 16 17 18 1 C 0.000002 -0.000022 0.000056 0.001470 0.000569 0.000059 2 C 0.000027 0.001734 -0.003439 -0.013512 0.001087 -0.000164 3 C 0.001732 0.000027 0.001144 0.000635 -0.000164 0.001086 4 C -0.000022 0.000002 -0.000001 -0.000047 0.000059 0.000566 5 O 0.000000 0.000000 0.000000 0.000036 -0.000193 -0.000193 6 H 0.000008 0.000018 0.002237 -0.000078 -0.000006 0.000000 7 H 0.000018 0.000008 -0.000140 -0.000008 0.000000 -0.000006 8 O 0.000000 0.000000 0.000001 0.002115 0.000233 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000232 10 C 0.396011 -0.042624 -0.037126 0.002167 0.000018 0.001719 11 C -0.042632 0.396049 0.387560 -0.031047 0.001721 0.000018 12 H -0.025840 0.002065 -0.004238 -0.000045 0.000001 -0.000020 13 H 0.474826 -0.005511 0.002068 -0.000018 -0.000005 -0.000037 14 H -0.005511 0.474777 -0.025833 -0.001095 -0.000037 -0.000005 15 H 0.002068 -0.025833 0.493691 -0.001029 -0.000020 0.000001 16 H -0.000018 -0.001095 -0.001029 0.412933 -0.001856 -0.000030 17 H -0.000005 -0.000037 -0.000020 -0.001856 0.394713 -0.001445 18 H -0.000037 -0.000005 0.000001 -0.000030 -0.001445 0.394680 19 H -0.001092 -0.000018 -0.000045 0.000001 -0.000030 -0.001854 20 C 0.003429 -0.051762 -0.045740 0.395321 -0.034900 0.002495 21 C 0.000120 -0.001023 0.004064 -0.037200 0.401340 -0.032377 22 C -0.001023 0.000118 -0.000370 0.003367 -0.032379 0.401330 23 C -0.051766 0.003429 0.003000 0.000069 0.002494 -0.034868 19 20 21 22 23 1 C -0.000047 -0.018244 -0.021099 0.002669 0.002065 2 C 0.000636 0.070877 -0.019359 -0.030936 -0.021799 3 C -0.013509 -0.021746 -0.030879 -0.019339 0.070859 4 C 0.001468 0.002061 0.002672 -0.021075 -0.018224 5 O 0.000035 -0.000988 0.002659 0.002666 -0.000989 6 H -0.000008 -0.009103 0.000275 0.000051 0.000810 7 H -0.000080 0.000808 0.000050 0.000275 -0.009093 8 O 0.000000 -0.001895 -0.001718 0.000115 0.000003 9 O 0.002110 0.000003 0.000115 -0.001716 -0.001890 10 C -0.031022 -0.061936 0.010720 -0.103848 0.266229 11 C 0.002163 0.266105 -0.103837 0.010728 -0.061875 12 H -0.001026 0.003002 -0.000370 0.004060 -0.045680 13 H -0.001092 0.003429 0.000120 -0.001023 -0.051766 14 H -0.000018 -0.051762 -0.001023 0.000118 0.003429 15 H -0.000045 -0.045740 0.004064 -0.000370 0.003000 16 H 0.000001 0.395321 -0.037200 0.003367 0.000069 17 H -0.000030 -0.034900 0.401340 -0.032379 0.002494 18 H -0.001854 0.002495 -0.032377 0.401330 -0.034868 19 H 0.412935 0.000069 0.003365 -0.037191 0.395311 20 C 0.000069 5.480933 0.422448 -0.108036 -0.044289 21 C 0.003365 0.422448 5.309796 0.422089 -0.108019 22 C -0.037191 -0.108036 0.422089 5.309847 0.422457 23 C 0.395311 -0.044289 -0.108019 0.422457 5.480672 Mulliken charges: 1 1 C 0.914667 2 C -0.372215 3 C -0.372334 4 C 0.914838 5 O -0.712169 6 H 0.286639 7 H 0.286642 8 O -0.591351 9 O -0.591385 10 C -0.419365 11 C -0.419424 12 H 0.224108 13 H 0.249705 14 H 0.249701 15 H 0.224159 16 H 0.267853 17 H 0.268799 18 H 0.268811 19 H 0.267830 20 C -0.248912 21 C -0.223832 22 C -0.223859 23 C -0.248905 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.914667 2 C -0.085576 3 C -0.085692 4 C 0.914838 5 O -0.712169 8 O -0.591351 9 O -0.591385 10 C 0.054447 11 C 0.054437 20 C 0.018941 21 C 0.044967 22 C 0.044952 23 C 0.018925 Electronic spatial extent (au): = 1865.8108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.4442 Y= -0.0017 Z= -2.1944 Tot= 6.8076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.2360 YY= -85.1362 ZZ= -71.2481 XY= 0.0026 XZ= -0.7288 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6959 YY= -4.5961 ZZ= 9.2920 XY= 0.0026 XZ= -0.7288 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.6183 YYY= -0.0310 ZZZ= 0.4310 XYY= -32.3372 XXY= 0.0298 XXZ= -12.5350 XZZ= 9.3150 YZZ= 0.0000 YYZ= -2.4423 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1235.4347 YYYY= -860.4675 ZZZZ= -365.8040 XXXY= 0.0731 XXXZ= -5.1142 YYYX= -0.0199 YYYZ= 0.0119 ZZZX= 23.6431 ZZZY= 0.0065 XXYY= -395.6622 XXZZ= -276.8688 YYZZ= -179.0304 XXYZ= 0.0012 YYXZ= 1.6761 ZZXY= -0.0072 N-N= 8.244189113374D+02 E-N=-3.065975473912D+03 KE= 6.043915026333D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RHF|3-21G|C10H10O3|KR411|29-Oct-20 13|0||# opt=modredundant hf/3-21g geom=connectivity||Title Card Requir ed||0,1|C,1.2638619665,-0.3581792349,-0.2085231678|C,0.595085209,0.947 2368617,-0.0057724655|C,-0.7697808879,0.7321569268,-0.0083649195|C,-1. 0037377873,-0.7156757877,-0.2126415328|O,0.2530732661,-1.3182818555,-0 .2023340762|H,1.0917188427,1.8506597593,-0.2767728994|H,-1.5192503547, 1.4392220933,-0.2814501272|O,2.4139485737,-0.6414967511,-0.3420763026| O,-2.0106429419,-1.3387616135,-0.3497581953|C,-1.0959318741,2.20955262 46,2.3203614875|C,0.445055887,2.4521765622,2.3227386034|H,-1.588370041 7,2.8422561104,1.5941664531|H,-1.4942396716,2.4778908983,3.2931609167| H,0.7386103657,2.830019982,3.2964263631|H,0.7213384034,3.2053409619,1. 5973139022|H,2.2862589935,1.2804103876,1.9306755453|H,1.414976081,-0.8 440516373,2.7477491677|H,-1.0074776427,-1.2256230394,2.7440685552|H,-2 .4872001912,0.5288573092,1.9229146775|C,1.2293827156,1.1730310349,2.08 86687503|C,0.745895523,-0.0226298561,2.5831404725|C,-0.6228201612,-0.2 382779548,2.5807446269|C,-1.448857443,0.7512109481,2.0841195549||Versi on=EM64W-G09RevD.01|State=1-A|HF=-605.6107979|RMSD=5.560e-009|RMSF=1.8 58e-003|Dipole=-0.3735925,2.3615071,1.2071109|Quadrupole=-3.305493,1.1 629535,2.1425395,-0.7148168,0.8008065,-5.1480096|PG=C01 [X(C10H10O3)]| |@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 4 minutes 0.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 14:18:16 2013.