Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2764. 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\exo_freeze_ 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 1.19523 -0.73203 0.23936 C 1.19548 0.73165 -0.23936 H 1.36189 -0.76366 1.32988 H 2.03663 -1.27242 -0.21012 H 1.36203 0.76312 -1.3299 H 2.03711 1.2718 0.20994 H -0.1155 2.50632 0.18445 H -2.2109 1.22755 0.2716 H -2.21123 -1.22687 -0.27185 H -0.11644 -2.5063 -0.18422 C -0.11351 1.4251 0.06441 C -1.26013 0.72644 0.10396 C -1.26037 -0.72602 -0.10392 C -0.11396 -1.42505 -0.06441 C 1.65197 -1.42762 2.02698 C 0.27282 -0.89034 2.03428 C 0.29279 0.41116 1.97408 C 1.72447 0.8352 2.0729 O 2.49859 -0.32337 2.10944 H -0.59659 -1.58099 1.85779 H -0.50946 1.13884 1.91284 O 2.05614 -2.55505 2.03674 O 2.19991 1.93317 2.12771 Add virtual bond connecting atoms C15 and H3 Dist= 1.90D+00. The following ModRedundant input section has been read: B 11 17 F B 14 16 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.1036 estimate D2E/DX2 ! ! R3 R(1,4) 1.0964 estimate D2E/DX2 ! ! R4 R(1,14) 1.5121 estimate D2E/DX2 ! ! R5 R(2,5) 1.1036 estimate D2E/DX2 ! ! R6 R(2,6) 1.0964 estimate D2E/DX2 ! ! R7 R(2,11) 1.5121 estimate D2E/DX2 ! ! R8 R(3,15) 1.0055 estimate D2E/DX2 ! ! R9 R(7,11) 1.0879 estimate D2E/DX2 ! ! R10 R(8,12) 1.0877 estimate D2E/DX2 ! ! R11 R(9,13) 1.0877 estimate D2E/DX2 ! ! R12 R(10,14) 1.0879 estimate D2E/DX2 ! ! R13 R(11,12) 1.3433 estimate D2E/DX2 ! ! R14 R(11,17) 2.2 Frozen ! ! R15 R(12,13) 1.4673 estimate D2E/DX2 ! ! R16 R(13,14) 1.3433 estimate D2E/DX2 ! ! R17 R(14,16) 2.2 Frozen ! ! R18 R(15,16) 1.4801 estimate D2E/DX2 ! ! R19 R(15,19) 1.3939 estimate D2E/DX2 ! ! R20 R(15,22) 1.1977 estimate D2E/DX2 ! ! R21 R(16,17) 1.303 estimate D2E/DX2 ! ! R22 R(16,20) 1.1243 estimate D2E/DX2 ! ! R23 R(17,18) 1.4964 estimate D2E/DX2 ! ! R24 R(17,21) 1.0848 estimate D2E/DX2 ! ! R25 R(18,19) 1.3939 estimate D2E/DX2 ! ! R26 R(18,23) 1.1978 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.5345 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.9321 estimate D2E/DX2 ! ! A3 A(2,1,14) 111.9185 estimate D2E/DX2 ! ! A4 A(3,1,4) 105.967 estimate D2E/DX2 ! ! A5 A(3,1,14) 108.4281 estimate D2E/DX2 ! ! A6 A(4,1,14) 110.867 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.5304 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.9378 estimate D2E/DX2 ! ! A9 A(1,2,11) 111.9185 estimate D2E/DX2 ! ! A10 A(5,2,6) 105.9651 estimate D2E/DX2 ! ! A11 A(5,2,11) 108.4244 estimate D2E/DX2 ! ! A12 A(6,2,11) 110.8708 estimate D2E/DX2 ! ! A13 A(1,3,15) 138.3801 estimate D2E/DX2 ! ! A14 A(2,11,7) 118.6556 estimate D2E/DX2 ! ! A15 A(2,11,12) 120.4177 estimate D2E/DX2 ! ! A16 A(7,11,12) 120.8053 estimate D2E/DX2 ! ! A17 A(8,12,11) 120.7327 estimate D2E/DX2 ! ! A18 A(8,12,13) 118.5372 estimate D2E/DX2 ! ! A19 A(11,12,13) 120.7197 estimate D2E/DX2 ! ! A20 A(9,13,12) 118.5432 estimate D2E/DX2 ! ! A21 A(9,13,14) 120.7281 estimate D2E/DX2 ! ! A22 A(12,13,14) 120.7186 estimate D2E/DX2 ! ! A23 A(1,14,10) 118.6605 estimate D2E/DX2 ! ! A24 A(1,14,13) 120.4182 estimate D2E/DX2 ! ! A25 A(10,14,13) 120.7988 estimate D2E/DX2 ! ! A26 A(3,15,16) 59.6612 estimate D2E/DX2 ! ! A27 A(3,15,19) 72.1277 estimate D2E/DX2 ! ! A28 A(3,15,22) 136.4362 estimate D2E/DX2 ! ! A29 A(16,15,19) 106.1457 estimate D2E/DX2 ! ! A30 A(16,15,22) 131.0013 estimate D2E/DX2 ! ! A31 A(19,15,22) 122.7022 estimate D2E/DX2 ! ! A32 A(15,16,17) 110.3687 estimate D2E/DX2 ! ! A33 A(15,16,20) 119.7871 estimate D2E/DX2 ! ! A34 A(17,16,20) 128.1828 estimate D2E/DX2 ! ! A35 A(16,17,18) 107.1362 estimate D2E/DX2 ! ! A36 A(16,17,21) 131.3958 estimate D2E/DX2 ! ! A37 A(18,17,21) 121.4103 estimate D2E/DX2 ! ! A38 A(17,18,19) 107.3103 estimate D2E/DX2 ! ! A39 A(17,18,23) 129.9832 estimate D2E/DX2 ! ! A40 A(19,18,23) 122.7034 estimate D2E/DX2 ! ! A41 A(15,19,18) 108.6386 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 161.5655 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 45.5177 estimate D2E/DX2 ! ! D3 D(3,1,2,11) -78.156 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 45.5162 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -70.5316 estimate D2E/DX2 ! ! D6 D(4,1,2,11) 165.7948 estimate D2E/DX2 ! ! D7 D(14,1,2,5) -78.1485 estimate D2E/DX2 ! ! D8 D(14,1,2,6) 165.8037 estimate D2E/DX2 ! ! D9 D(14,1,2,11) 42.1301 estimate D2E/DX2 ! ! D10 D(2,1,3,15) -161.3697 estimate D2E/DX2 ! ! D11 D(4,1,3,15) -42.8306 estimate D2E/DX2 ! ! D12 D(14,1,3,15) 76.238 estimate D2E/DX2 ! ! D13 D(2,1,14,10) 153.9578 estimate D2E/DX2 ! ! D14 D(2,1,14,13) -30.0331 estimate D2E/DX2 ! ! D15 D(3,1,14,10) -85.1129 estimate D2E/DX2 ! ! D16 D(3,1,14,13) 90.8963 estimate D2E/DX2 ! ! D17 D(4,1,14,10) 30.8204 estimate D2E/DX2 ! ! D18 D(4,1,14,13) -153.1705 estimate D2E/DX2 ! ! D19 D(1,2,11,7) 153.9428 estimate D2E/DX2 ! ! D20 D(1,2,11,12) -30.0304 estimate D2E/DX2 ! ! D21 D(5,2,11,7) -85.1355 estimate D2E/DX2 ! ! D22 D(5,2,11,12) 90.8913 estimate D2E/DX2 ! ! D23 D(6,2,11,7) 30.7953 estimate D2E/DX2 ! ! D24 D(6,2,11,12) -153.1779 estimate D2E/DX2 ! ! D25 D(1,3,15,16) -113.8045 estimate D2E/DX2 ! ! D26 D(1,3,15,19) 124.3747 estimate D2E/DX2 ! ! D27 D(1,3,15,22) 5.3842 estimate D2E/DX2 ! ! D28 D(2,11,12,8) -176.8558 estimate D2E/DX2 ! ! D29 D(2,11,12,13) 1.9516 estimate D2E/DX2 ! ! D30 D(7,11,12,8) -0.9152 estimate D2E/DX2 ! ! D31 D(7,11,12,13) 177.8922 estimate D2E/DX2 ! ! D32 D(8,12,13,9) 11.4259 estimate D2E/DX2 ! ! D33 D(8,12,13,14) -167.4264 estimate D2E/DX2 ! ! D34 D(11,12,13,9) -167.4072 estimate D2E/DX2 ! ! D35 D(11,12,13,14) 13.7405 estimate D2E/DX2 ! ! D36 D(9,13,14,1) -176.8727 estimate D2E/DX2 ! ! D37 D(9,13,14,10) -0.9497 estimate D2E/DX2 ! ! D38 D(12,13,14,1) 1.9544 estimate D2E/DX2 ! ! D39 D(12,13,14,10) 177.8773 estimate D2E/DX2 ! ! D40 D(3,15,16,17) -50.7991 estimate D2E/DX2 ! ! D41 D(3,15,16,20) 115.6861 estimate D2E/DX2 ! ! D42 D(19,15,16,17) 6.5426 estimate D2E/DX2 ! ! D43 D(19,15,16,20) 173.0278 estimate D2E/DX2 ! ! D44 D(22,15,16,17) -177.9344 estimate D2E/DX2 ! ! D45 D(22,15,16,20) -11.4493 estimate D2E/DX2 ! ! D46 D(3,15,19,18) 45.7575 estimate D2E/DX2 ! ! D47 D(16,15,19,18) -4.0118 estimate D2E/DX2 ! ! D48 D(22,15,19,18) -179.9973 estimate D2E/DX2 ! ! D49 D(15,16,17,18) -6.0719 estimate D2E/DX2 ! ! D50 D(15,16,17,21) 176.7339 estimate D2E/DX2 ! ! D51 D(20,16,17,18) -171.1189 estimate D2E/DX2 ! ! D52 D(20,16,17,21) 11.6869 estimate D2E/DX2 ! ! D53 D(16,17,18,19) 3.5536 estimate D2E/DX2 ! ! D54 D(16,17,18,23) -175.8029 estimate D2E/DX2 ! ! D55 D(21,17,18,19) -178.9124 estimate D2E/DX2 ! ! D56 D(21,17,18,23) 1.7311 estimate D2E/DX2 ! ! D57 D(17,18,19,15) 0.59 estimate D2E/DX2 ! ! D58 D(23,18,19,15) -179.996 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 135 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.195232 -0.732034 0.239359 2 6 0 1.195475 0.731645 -0.239359 3 1 0 1.361894 -0.763655 1.329882 4 1 0 2.036634 -1.272420 -0.210118 5 1 0 1.362025 0.763124 -1.329902 6 1 0 2.037108 1.271800 0.209943 7 1 0 -0.115504 2.506317 0.184445 8 1 0 -2.210900 1.227545 0.271604 9 1 0 -2.211228 -1.226870 -0.271849 10 1 0 -0.116444 -2.506299 -0.184221 11 6 0 -0.113509 1.425103 0.064406 12 6 0 -1.260129 0.726438 0.103957 13 6 0 -1.260373 -0.726024 -0.103918 14 6 0 -0.113960 -1.425052 -0.064410 15 6 0 1.651971 -1.427618 2.026984 16 6 0 0.272817 -0.890336 2.034276 17 6 0 0.292785 0.411157 1.974076 18 6 0 1.724466 0.835198 2.072903 19 8 0 2.498588 -0.323367 2.109445 20 1 0 -0.596592 -1.580989 1.857789 21 1 0 -0.509458 1.138838 1.912837 22 8 0 2.056141 -2.555053 2.036745 23 8 0 2.199915 1.933174 2.127705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539976 0.000000 3 H 1.103638 2.173967 0.000000 4 H 1.096359 2.173633 1.756621 0.000000 5 H 2.173913 1.103637 3.066840 2.419184 0.000000 6 H 2.173700 1.096351 2.419350 2.578664 1.756591 7 H 3.493989 2.246717 3.766623 4.366490 2.741361 8 H 3.929723 3.479999 4.224889 4.952113 3.942880 9 H 3.479966 3.929690 3.943008 4.248555 4.224653 10 H 2.246760 3.494060 2.741313 2.481708 3.766641 11 C 2.529160 1.512150 2.927269 3.460507 2.135301 12 C 2.859068 2.479493 3.255499 3.868168 2.988811 13 C 2.479490 2.859079 2.988893 3.343663 3.255391 14 C 1.512129 2.529144 2.135332 2.160922 2.927134 15 C 1.971814 3.163402 1.005456 2.275231 4.018968 16 C 2.024261 2.941349 1.303191 2.879990 3.903587 17 C 2.265069 2.411816 1.714107 3.262843 3.490476 18 C 2.469451 2.374260 1.799964 3.122769 3.422812 19 O 2.315808 2.885833 1.446943 2.548426 3.781712 20 H 2.559429 3.599696 2.186867 3.362341 4.415022 21 H 3.034247 2.775707 2.731533 4.099230 3.762840 22 O 2.700955 4.089472 2.047130 2.587261 4.777699 23 O 3.417393 2.838233 2.934568 3.970883 3.745147 6 7 8 9 10 6 H 0.000000 7 H 2.481617 0.000000 8 H 4.248686 2.456326 0.000000 9 H 4.952154 4.305456 2.513860 0.000000 10 H 4.366599 5.026155 4.305359 2.456163 0.000000 11 C 2.160980 1.087859 2.116839 3.398007 3.939257 12 C 3.343714 2.117691 1.087740 2.204820 3.441170 13 C 3.868228 3.441207 2.204756 1.087737 2.117640 14 C 3.460545 3.939238 3.397990 2.116799 1.087868 15 C 3.276710 4.689857 5.005299 4.499915 3.029896 16 C 3.334028 3.887148 3.709620 3.406163 2.772109 17 C 2.625934 2.785529 3.135816 3.741309 3.652022 18 C 1.938810 3.121602 4.345770 5.023910 4.432737 19 O 2.523020 4.306532 5.287936 5.354367 4.106639 20 H 4.217840 4.442701 3.606915 2.695888 2.292716 21 H 3.066353 2.238869 2.365675 3.642176 4.223640 22 O 4.240563 5.810725 5.969205 5.030319 3.107280 23 O 2.035125 3.076673 4.837180 5.933121 5.515383 11 12 13 14 15 11 C 0.000000 12 C 1.343292 0.000000 13 C 2.443558 1.467262 0.000000 14 C 2.853065 2.443555 1.343303 0.000000 15 C 3.886727 4.101014 3.676237 2.737233 0.000000 16 C 3.064456 2.947883 2.636199 2.200000 1.480132 17 C 2.200000 2.451181 2.832585 2.773541 2.287199 18 C 2.785713 3.577203 4.010639 3.613398 2.264443 19 O 3.749985 4.387713 4.380742 3.572781 1.393891 20 H 3.533579 2.973286 2.240506 1.987989 2.260129 21 H 1.911915 2.001406 2.847610 3.261818 3.357306 22 O 4.943596 5.049901 4.350523 3.225072 1.197731 23 O 3.141221 4.186128 4.901537 4.630018 3.406657 16 17 18 19 20 16 C 0.000000 17 C 1.303037 0.000000 18 C 2.255270 1.496424 0.000000 19 O 2.298078 2.328823 1.393871 0.000000 20 H 1.124287 2.184756 3.357312 3.350386 0.000000 21 H 2.178130 1.084834 2.260140 3.350379 2.721779 22 O 2.439576 3.451341 3.406629 2.276284 2.831575 23 O 3.419743 2.444848 1.197751 2.276295 4.499183 21 22 23 21 H 0.000000 22 O 4.499165 0.000000 23 O 2.831579 4.491451 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028904 -0.569553 0.938371 2 6 0 0.706908 0.773894 1.265461 3 1 0 -0.728594 -0.418357 0.150111 4 1 0 -0.517514 -0.935770 1.815477 5 1 0 1.206239 0.705767 2.247317 6 1 0 -0.050485 1.560142 1.366238 7 1 0 1.974229 2.204203 0.084000 8 1 0 3.193129 0.464800 -1.149815 9 1 0 2.821018 -1.960715 -0.604008 10 1 0 0.793338 -2.654350 0.596042 11 6 0 1.740832 1.151570 0.228658 12 6 0 2.412754 0.199755 -0.439924 13 6 0 2.127970 -1.221025 -0.209400 14 6 0 1.023404 -1.600596 0.454170 15 6 0 -1.533655 -0.893734 -0.219803 16 6 0 -0.320263 -0.721516 -1.049750 17 6 0 0.059658 0.524894 -1.044501 18 6 0 -0.987936 1.302069 -0.311131 19 8 0 -1.929933 0.388096 0.158093 20 1 0 0.261875 -1.624139 -1.382027 21 1 0 0.917894 1.015121 -1.491683 22 8 0 -2.165194 -1.873647 0.054949 23 8 0 -1.082697 2.481643 -0.126111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3391220 1.0524703 0.7264322 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 868.2574871765 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= 1.73D-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) = -605.128420474 A.U. after 17 cycles NFock= 17 Conv=0.76D-08 -V/T= 1.9982 ********************************************************************** 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 -- -20.53353 -20.46992 -20.45790 -11.37486 -11.36375 Alpha occ. eigenvalues -- -11.24910 -11.22876 -11.22193 -11.21609 -11.21435 Alpha occ. eigenvalues -- -11.21298 -11.19749 -11.19629 -1.57040 -1.44333 Alpha occ. eigenvalues -- -1.40087 -1.28434 -1.16044 -1.08947 -1.06586 Alpha occ. eigenvalues -- -1.00957 -0.89347 -0.87436 -0.85245 -0.83429 Alpha occ. eigenvalues -- -0.76693 -0.74465 -0.71832 -0.68958 -0.66248 Alpha occ. eigenvalues -- -0.65239 -0.64621 -0.64096 -0.62878 -0.62032 Alpha occ. eigenvalues -- -0.60195 -0.59430 -0.56305 -0.53467 -0.50603 Alpha occ. eigenvalues -- -0.48277 -0.47691 -0.47087 -0.44417 -0.42832 Alpha occ. eigenvalues -- -0.36475 -0.29419 Alpha virt. eigenvalues -- 0.06461 0.07649 0.16253 0.21478 0.23507 Alpha virt. eigenvalues -- 0.25083 0.27078 0.28632 0.29968 0.31769 Alpha virt. eigenvalues -- 0.32522 0.33524 0.34462 0.35230 0.35348 Alpha virt. eigenvalues -- 0.39034 0.41627 0.42604 0.43196 0.45060 Alpha virt. eigenvalues -- 0.50319 0.54588 0.56189 0.59268 0.63386 Alpha virt. eigenvalues -- 0.66351 0.70171 0.72080 0.83253 0.85562 Alpha virt. eigenvalues -- 0.89056 0.92900 0.94492 0.95781 0.97574 Alpha virt. eigenvalues -- 0.99216 1.00484 1.01478 1.03749 1.04096 Alpha virt. eigenvalues -- 1.05701 1.07131 1.09938 1.11185 1.14820 Alpha virt. eigenvalues -- 1.15729 1.17470 1.19447 1.21588 1.25240 Alpha virt. eigenvalues -- 1.26075 1.27499 1.28959 1.30357 1.31990 Alpha virt. eigenvalues -- 1.33024 1.34005 1.37348 1.39109 1.41705 Alpha virt. eigenvalues -- 1.42213 1.44719 1.52121 1.57976 1.62491 Alpha virt. eigenvalues -- 1.67731 1.69532 1.72438 1.80232 1.85891 Alpha virt. eigenvalues -- 1.91410 1.91820 1.95656 1.97121 2.01329 Alpha virt. eigenvalues -- 2.02455 2.04812 2.09070 2.13434 2.18506 Alpha virt. eigenvalues -- 2.27981 2.38332 2.44983 2.51626 2.54321 Alpha virt. eigenvalues -- 2.93140 3.06914 3.74522 3.82244 4.04357 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.575015 0.276911 -0.265989 0.386348 -0.035090 -0.034508 2 C 0.276911 5.663029 -0.135170 -0.021278 0.385453 0.370674 3 H -0.265989 -0.135170 5.007975 -0.131313 0.007971 -0.011085 4 H 0.386348 -0.021278 -0.131313 0.449983 -0.002868 -0.001956 5 H -0.035090 0.385453 0.007971 -0.002868 0.418697 -0.014643 6 H -0.034508 0.370674 -0.011085 -0.001956 -0.014643 0.411114 7 H 0.002205 -0.027516 -0.000045 -0.000006 0.000185 -0.001696 8 H -0.000009 0.001845 -0.000036 0.000001 -0.000030 -0.000018 9 H 0.001958 0.000119 -0.000087 -0.000015 -0.000004 -0.000001 10 H -0.032657 0.001338 0.003973 -0.001929 0.000008 -0.000007 11 C -0.091886 0.245465 0.023919 0.002012 -0.042914 -0.044385 12 C 0.012167 -0.105398 0.004588 -0.000674 -0.000419 0.003804 13 C -0.096256 0.010073 -0.003714 0.002797 0.001125 -0.000616 14 C 0.240321 -0.079349 -0.263112 -0.026411 0.000986 0.003768 15 C 0.021536 0.030638 -1.991243 0.021690 -0.000576 0.001330 16 C -0.345288 0.013260 -0.870293 0.029146 -0.000177 0.001543 17 C -0.231592 -0.062853 0.054276 0.008298 0.001915 -0.014078 18 C 0.019507 -0.080501 -0.282652 0.002325 0.000475 0.008272 19 O -0.084806 -0.000942 -0.109261 0.003954 -0.000140 -0.001920 20 H 0.003939 0.000783 -0.001414 -0.000395 0.000009 0.000003 21 H 0.002416 -0.000286 -0.002602 -0.000051 -0.000034 0.000322 22 O -0.004964 0.000346 -0.088506 0.005240 -0.000002 0.000001 23 O 0.002554 -0.023894 -0.012272 -0.000037 0.000162 0.015266 7 8 9 10 11 12 1 C 0.002205 -0.000009 0.001958 -0.032657 -0.091886 0.012167 2 C -0.027516 0.001845 0.000119 0.001338 0.245465 -0.105398 3 H -0.000045 -0.000036 -0.000087 0.003973 0.023919 0.004588 4 H -0.000006 0.000001 -0.000015 -0.001929 0.002012 -0.000674 5 H 0.000185 -0.000030 -0.000004 0.000008 -0.042914 -0.000419 6 H -0.001696 -0.000018 -0.000001 -0.000007 -0.044385 0.003804 7 H 0.388141 -0.001571 -0.000024 0.000001 0.399761 -0.037774 8 H -0.001571 0.415586 -0.000770 -0.000028 -0.038205 0.402374 9 H -0.000024 -0.000770 0.408235 -0.001514 0.001773 -0.027837 10 H 0.000001 -0.000028 -0.001514 0.388957 -0.000229 0.002411 11 C 0.399761 -0.038205 0.001773 -0.000229 5.568412 0.510601 12 C -0.037774 0.402374 -0.027837 0.002411 0.510601 5.424228 13 C 0.002376 -0.027993 0.399865 -0.034104 -0.105101 0.364460 14 C -0.000295 0.001884 -0.036350 0.400541 -0.001671 -0.103534 15 C -0.000005 0.000002 -0.000024 0.001150 -0.000809 0.000538 16 C 0.000245 0.000282 0.000064 -0.005857 -0.026670 -0.023209 17 C -0.003031 0.000380 0.000130 0.000773 -0.122310 -0.126556 18 C 0.000795 -0.000031 0.000002 -0.000060 -0.004266 0.001554 19 O 0.000012 0.000000 0.000000 0.000027 0.000002 -0.000076 20 H -0.000001 0.000005 0.000020 0.000452 0.000545 0.002163 21 H 0.000329 0.000807 -0.000048 0.000000 -0.035814 -0.033952 22 O 0.000000 0.000000 0.000000 0.001079 -0.000006 0.000000 23 O 0.000774 0.000000 0.000000 0.000000 0.002052 0.000098 13 14 15 16 17 18 1 C -0.096256 0.240321 0.021536 -0.345288 -0.231592 0.019507 2 C 0.010073 -0.079349 0.030638 0.013260 -0.062853 -0.080501 3 H -0.003714 -0.263112 -1.991243 -0.870293 0.054276 -0.282652 4 H 0.002797 -0.026411 0.021690 0.029146 0.008298 0.002325 5 H 0.001125 0.000986 -0.000576 -0.000177 0.001915 0.000475 6 H -0.000616 0.003768 0.001330 0.001543 -0.014078 0.008272 7 H 0.002376 -0.000295 -0.000005 0.000245 -0.003031 0.000795 8 H -0.027993 0.001884 0.000002 0.000282 0.000380 -0.000031 9 H 0.399865 -0.036350 -0.000024 0.000064 0.000130 0.000002 10 H -0.034104 0.400541 0.001150 -0.005857 0.000773 -0.000060 11 C -0.105101 -0.001671 -0.000809 -0.026670 -0.122310 -0.004266 12 C 0.364460 -0.103534 0.000538 -0.023209 -0.126556 0.001554 13 C 5.270481 0.490379 0.004418 -0.044584 -0.008630 -0.000103 14 C 0.490379 5.682600 0.051944 -0.048280 -0.031692 0.006529 15 C 0.004418 0.051944 6.067697 0.315231 -0.099312 0.018589 16 C -0.044584 -0.048280 0.315231 7.081925 0.059871 -0.063074 17 C -0.008630 -0.031692 -0.099312 0.059871 6.575459 0.155973 18 C -0.000103 0.006529 0.018589 -0.063074 0.155973 4.609429 19 O -0.000084 0.005880 0.162072 -0.076645 -0.095423 0.178333 20 H -0.018493 -0.026144 -0.017552 0.387211 -0.020270 0.002383 21 H -0.001176 0.001358 0.003000 -0.020123 0.416247 -0.015588 22 O 0.000015 0.001841 0.669674 -0.073834 0.005731 -0.000632 23 O 0.000002 -0.000028 0.001838 0.005187 -0.078580 0.556092 19 20 21 22 23 1 C -0.084806 0.003939 0.002416 -0.004964 0.002554 2 C -0.000942 0.000783 -0.000286 0.000346 -0.023894 3 H -0.109261 -0.001414 -0.002602 -0.088506 -0.012272 4 H 0.003954 -0.000395 -0.000051 0.005240 -0.000037 5 H -0.000140 0.000009 -0.000034 -0.000002 0.000162 6 H -0.001920 0.000003 0.000322 0.000001 0.015266 7 H 0.000012 -0.000001 0.000329 0.000000 0.000774 8 H 0.000000 0.000005 0.000807 0.000000 0.000000 9 H 0.000000 0.000020 -0.000048 0.000000 0.000000 10 H 0.000027 0.000452 0.000000 0.001079 0.000000 11 C 0.000002 0.000545 -0.035814 -0.000006 0.002052 12 C -0.000076 0.002163 -0.033952 0.000000 0.000098 13 C -0.000084 -0.018493 -0.001176 0.000015 0.000002 14 C 0.005880 -0.026144 0.001358 0.001841 -0.000028 15 C 0.162072 -0.017552 0.003000 0.669674 0.001838 16 C -0.076645 0.387211 -0.020123 -0.073834 0.005187 17 C -0.095423 -0.020270 0.416247 0.005731 -0.078580 18 C 0.178333 0.002383 -0.015588 -0.000632 0.556092 19 O 8.768988 0.000638 0.000827 -0.040706 -0.043141 20 H 0.000638 0.339944 0.000060 -0.001464 -0.000004 21 H 0.000827 0.000060 0.338606 0.000002 -0.001949 22 O -0.040706 -0.001464 0.000002 8.106231 -0.000001 23 O -0.043141 -0.000004 -0.001949 -0.000001 8.179716 Mulliken charges: 1 1 C -0.321833 2 C -0.462746 3 H 0.066090 4 H 0.275138 5 H 0.279910 6 H 0.308816 7 H 0.277140 8 H 0.245524 9 H 0.254506 10 H 0.275675 11 C -0.240277 12 C -0.269558 13 C -0.205138 14 C -0.271165 15 C 0.738171 16 C -0.295931 17 C -0.384726 18 C 0.886649 19 O -0.667590 20 H 0.347579 21 H 0.347648 22 O -0.580044 23 O -0.603837 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046695 2 C 0.125980 11 C 0.036862 12 C -0.024034 13 C 0.049368 14 C 0.004510 15 C 0.804261 16 C 0.051648 17 C -0.037078 18 C 0.886649 19 O -0.667590 22 O -0.580044 23 O -0.603837 Electronic spatial extent (au): = 1687.2713 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.1224 Y= -1.1177 Z= -0.6600 Tot= 6.2585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -86.9112 YY= -84.2052 ZZ= -74.5570 XY= -0.8377 XZ= -2.1652 YZ= 2.0756 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0201 YY= -2.3141 ZZ= 7.3341 XY= -0.8377 XZ= -2.1652 YZ= 2.0756 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.6773 YYY= -16.6827 ZZZ= 10.0582 XYY= 30.5316 XXY= 12.5903 XXZ= -16.3944 XZZ= -4.6030 YZZ= 2.9192 YYZ= -1.1544 XYZ= 1.8370 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1131.2387 YYYY= -845.9988 ZZZZ= -308.8746 XXXY= -29.2169 XXXZ= -32.0032 YYYX= 3.1998 YYYZ= 7.4824 ZZZX= -8.3190 ZZZY= 3.6721 XXYY= -338.5589 XXZZ= -220.4513 YYZZ= -174.6344 XXYZ= 5.0640 YYXZ= -8.5403 ZZXY= 6.3748 N-N= 8.682574871765D+02 E-N=-3.153120828017D+03 KE= 6.062457560362D+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 0.050399042 -0.023665760 -0.166734247 2 6 0.015074386 0.002462429 -0.020409129 3 1 -0.013315641 0.073623054 -0.303598093 4 1 -0.005549493 0.004040534 -0.005205074 5 1 -0.004252820 -0.006744442 0.007992071 6 1 -0.013311893 -0.006381695 -0.026090318 7 1 0.001883882 -0.010885760 0.001378231 8 1 0.009209865 -0.004856425 -0.002301132 9 1 0.009645627 0.005245571 0.001737416 10 1 0.002248404 0.011231424 0.000854686 11 6 -0.025266106 -0.001252072 -0.041915773 12 6 -0.016690923 0.007170601 -0.053831904 13 6 0.003357387 0.004582891 -0.025512835 14 6 -0.024929541 -0.002502879 -0.030350134 15 6 0.054847938 -0.131535192 0.163935977 16 6 -0.157299224 -0.052894805 0.143948162 17 6 -0.012935586 0.072052475 0.124608822 18 6 -0.003785886 0.027260156 0.061596414 19 8 0.060673100 0.049510981 0.067805984 20 1 0.037104045 0.026798075 0.047105963 21 1 0.031371787 -0.026896189 0.045611539 22 8 -0.000227087 -0.013220599 0.001401078 23 8 0.001748735 -0.003142373 0.007972297 ------------------------------------------------------------------- Cartesian Forces: Max 0.303598093 RMS 0.063558706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.215924279 RMS 0.049401610 Search for a local minimum. Step number 1 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00388 0.00754 0.01079 0.01183 0.01341 Eigenvalues --- 0.01467 0.01548 0.01909 0.01953 0.01986 Eigenvalues --- 0.02110 0.02321 0.02408 0.02774 0.03311 Eigenvalues --- 0.04469 0.04584 0.05521 0.06114 0.07152 Eigenvalues --- 0.07671 0.09288 0.10551 0.14224 0.15266 Eigenvalues --- 0.15951 0.15959 0.15975 0.15996 0.15998 Eigenvalues --- 0.17971 0.19483 0.20586 0.21881 0.22009 Eigenvalues --- 0.23660 0.24998 0.27476 0.28431 0.30270 Eigenvalues --- 0.31041 0.31133 0.31151 0.33283 0.33646 Eigenvalues --- 0.34088 0.34089 0.35026 0.35060 0.35061 Eigenvalues --- 0.35075 0.35075 0.35417 0.43934 0.45003 Eigenvalues --- 0.45231 0.53375 0.55215 0.63093 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 RFO step: Lambda=-3.99103902D-01 EMin= 3.87675091D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.11523349 RMS(Int)= 0.00458097 Iteration 2 RMS(Cart)= 0.00892289 RMS(Int)= 0.00132934 Iteration 3 RMS(Cart)= 0.00004654 RMS(Int)= 0.00132911 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00132911 Iteration 1 RMS(Cart)= 0.00026300 RMS(Int)= 0.00002995 Iteration 2 RMS(Cart)= 0.00001249 RMS(Int)= 0.00003060 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00003067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91013 -0.07536 0.00000 -0.06032 -0.06079 2.84934 R2 2.08557 0.02056 0.00000 0.00186 0.00015 2.08572 R3 2.07182 -0.00412 0.00000 -0.00292 -0.00292 2.06890 R4 2.85751 -0.04140 0.00000 -0.03431 -0.03413 2.82338 R5 2.08557 -0.00873 0.00000 -0.00626 -0.00626 2.07931 R6 2.07180 -0.02406 0.00000 -0.01705 -0.01705 2.05475 R7 2.85755 -0.01474 0.00000 -0.01016 -0.00995 2.84759 R8 1.90004 0.21592 0.00000 0.12267 0.12097 2.02101 R9 2.05576 -0.01067 0.00000 -0.00747 -0.00747 2.04829 R10 2.05553 -0.01064 0.00000 -0.00744 -0.00744 2.04809 R11 2.05553 -0.01112 0.00000 -0.00778 -0.00778 2.04775 R12 2.05577 -0.01126 0.00000 -0.00788 -0.00788 2.04789 R13 2.53845 -0.01998 0.00000 -0.01100 -0.01127 2.52718 R14 4.15740 0.20325 0.00000 0.00000 0.00000 4.15740 R15 2.77272 -0.04659 0.00000 -0.03388 -0.03447 2.73825 R16 2.53848 -0.03131 0.00000 -0.01811 -0.01846 2.52002 R17 4.15740 0.15795 0.00000 0.00000 0.00000 4.15740 R18 2.79704 0.14548 0.00000 0.10780 0.10928 2.90632 R19 2.63407 0.07866 0.00000 0.04834 0.04919 2.68326 R20 2.26338 0.01238 0.00000 0.00445 0.00445 2.26783 R21 2.46238 0.13404 0.00000 0.06854 0.06882 2.53121 R22 2.12459 -0.05255 0.00000 -0.03880 -0.03880 2.08579 R23 2.82783 0.03901 0.00000 0.02575 0.02459 2.85243 R24 2.05004 -0.04382 0.00000 -0.03051 -0.03051 2.01953 R25 2.63403 0.04485 0.00000 0.02503 0.02456 2.65860 R26 2.26342 -0.00182 0.00000 -0.00066 -0.00066 2.26277 A1 1.91174 -0.02871 0.00000 -0.03660 -0.03888 1.87286 A2 1.91868 0.00222 0.00000 0.01082 0.01078 1.92945 A3 1.95335 0.04458 0.00000 0.04445 0.04449 1.99784 A4 1.84947 0.05175 0.00000 0.06274 0.06433 1.91381 A5 1.89243 -0.06674 0.00000 -0.08206 -0.08175 1.81068 A6 1.93499 -0.00450 0.00000 -0.00072 -0.00159 1.93340 A7 1.91167 0.01905 0.00000 0.01829 0.01909 1.93076 A8 1.91878 0.02057 0.00000 0.01742 0.01688 1.93566 A9 1.95335 -0.06729 0.00000 -0.06209 -0.06243 1.89092 A10 1.84944 -0.01243 0.00000 -0.00969 -0.01010 1.83934 A11 1.89236 0.03191 0.00000 0.03470 0.03541 1.92778 A12 1.93506 0.01184 0.00000 0.00500 0.00462 1.93968 A13 2.41519 -0.02558 0.00000 -0.00386 0.00147 2.41666 A14 2.07093 -0.02682 0.00000 -0.02466 -0.02485 2.04608 A15 2.10169 0.04816 0.00000 0.04375 0.04377 2.14545 A16 2.10845 -0.02278 0.00000 -0.02089 -0.02109 2.08736 A17 2.10718 0.00518 0.00000 0.00492 0.00512 2.11230 A18 2.06886 0.00546 0.00000 0.00517 0.00536 2.07423 A19 2.10696 -0.01022 0.00000 -0.00957 -0.01032 2.09663 A20 2.06897 0.01481 0.00000 0.01351 0.01376 2.08273 A21 2.10710 0.01583 0.00000 0.01443 0.01465 2.12175 A22 2.10694 -0.03107 0.00000 -0.02845 -0.02930 2.07764 A23 2.07102 -0.00917 0.00000 -0.00810 -0.00819 2.06283 A24 2.10169 0.01829 0.00000 0.01612 0.01619 2.11788 A25 2.10834 -0.00844 0.00000 -0.00712 -0.00721 2.10112 A26 1.04128 0.06730 0.00000 0.05312 0.05484 1.09612 A27 1.25887 0.06527 0.00000 0.08401 0.08917 1.34803 A28 2.38126 -0.09073 0.00000 -0.08807 -0.08873 2.29253 A29 1.85259 -0.01297 0.00000 -0.01540 -0.01851 1.83408 A30 2.28640 -0.00715 0.00000 -0.00509 -0.00540 2.28100 A31 2.14156 0.01518 0.00000 0.01477 0.01515 2.15671 A32 1.92630 -0.02771 0.00000 -0.01463 -0.01265 1.91365 A33 2.09068 0.00674 0.00000 0.00212 0.00069 2.09137 A34 2.23721 0.02907 0.00000 0.02271 0.02127 2.25848 A35 1.86988 -0.00463 0.00000 -0.00354 -0.00449 1.86539 A36 2.29329 0.00362 0.00000 0.00258 0.00208 2.29537 A37 2.11901 -0.00119 0.00000 -0.00175 -0.00215 2.11686 A38 1.87292 0.03234 0.00000 0.02247 0.02190 1.89482 A39 2.26864 -0.01257 0.00000 -0.00833 -0.00811 2.26053 A40 2.14158 -0.01995 0.00000 -0.01432 -0.01411 2.12747 A41 1.89610 0.00879 0.00000 0.00664 0.00862 1.90472 D1 2.81985 0.05040 0.00000 0.06804 0.06870 2.88855 D2 0.79443 0.04265 0.00000 0.05922 0.05966 0.85409 D3 -1.36408 0.05986 0.00000 0.08386 0.08491 -1.27917 D4 0.79441 0.00319 0.00000 0.00718 0.00779 0.80220 D5 -1.23101 -0.00456 0.00000 -0.00164 -0.00126 -1.23227 D6 2.89366 0.01265 0.00000 0.02300 0.02399 2.91766 D7 -1.36395 -0.02400 0.00000 -0.03101 -0.03172 -1.39567 D8 2.89382 -0.03175 0.00000 -0.03984 -0.04077 2.85305 D9 0.73531 -0.01454 0.00000 -0.01519 -0.01552 0.71979 D10 -2.81643 -0.03192 0.00000 -0.04770 -0.04605 -2.86249 D11 -0.74754 -0.01524 0.00000 -0.01879 -0.01861 -0.76614 D12 1.33060 -0.02676 0.00000 -0.02780 -0.03086 1.29974 D13 2.68707 0.01227 0.00000 0.02065 0.02203 2.70910 D14 -0.52418 0.02289 0.00000 0.03508 0.03611 -0.48806 D15 -1.48550 -0.04013 0.00000 -0.05193 -0.05351 -1.53901 D16 1.58644 -0.02952 0.00000 -0.03750 -0.03943 1.54701 D17 0.53792 -0.01933 0.00000 -0.02475 -0.02462 0.51329 D18 -2.67333 -0.00871 0.00000 -0.01032 -0.01054 -2.68387 D19 2.68681 -0.00234 0.00000 -0.00480 -0.00485 2.68196 D20 -0.52413 -0.02691 0.00000 -0.03508 -0.03546 -0.55959 D21 -1.48590 0.00042 0.00000 0.00216 0.00198 -1.48392 D22 1.58635 -0.02415 0.00000 -0.02812 -0.02864 1.55771 D23 0.53748 0.01070 0.00000 0.01358 0.01368 0.55116 D24 -2.67346 -0.01386 0.00000 -0.01669 -0.01694 -2.69040 D25 -1.98626 -0.04189 0.00000 -0.02598 -0.02114 -2.00740 D26 2.17075 0.08395 0.00000 0.10934 0.10474 2.27548 D27 0.09397 0.01431 0.00000 0.02054 0.02125 0.11522 D28 -3.08672 0.02089 0.00000 0.02535 0.02576 -3.06096 D29 0.03406 0.04447 0.00000 0.05468 0.05488 0.08894 D30 -0.01597 -0.00428 0.00000 -0.00566 -0.00562 -0.02159 D31 3.10480 0.01930 0.00000 0.02367 0.02350 3.12831 D32 0.19942 -0.00424 0.00000 -0.00465 -0.00450 0.19492 D33 -2.92214 0.01991 0.00000 0.02391 0.02423 -2.89791 D34 -2.92181 -0.02732 0.00000 -0.03335 -0.03299 -2.95480 D35 0.23982 -0.00316 0.00000 -0.00479 -0.00425 0.23556 D36 -3.08701 -0.02072 0.00000 -0.02507 -0.02464 -3.11166 D37 -0.01658 -0.00987 0.00000 -0.01034 -0.01027 -0.02684 D38 0.03411 -0.04543 0.00000 -0.05428 -0.05407 -0.01996 D39 3.10455 -0.03458 0.00000 -0.03955 -0.03970 3.06485 D40 -0.88661 -0.11420 0.00000 -0.12963 -0.12745 -1.01406 D41 2.01910 -0.07794 0.00000 -0.08579 -0.08404 1.93507 D42 0.11419 0.03461 0.00000 0.03669 0.03566 0.14985 D43 3.01990 0.07086 0.00000 0.08053 0.07907 3.09897 D44 -3.10554 -0.03788 0.00000 -0.04751 -0.04715 3.13050 D45 -0.19983 -0.00163 0.00000 -0.00367 -0.00374 -0.20356 D46 0.79862 0.10514 0.00000 0.10379 0.09829 0.89691 D47 -0.07002 -0.02928 0.00000 -0.02695 -0.02580 -0.09582 D48 -3.14155 0.03681 0.00000 0.04949 0.05049 -3.09106 D49 -0.10598 -0.02660 0.00000 -0.03079 -0.03070 -0.13668 D50 3.08459 0.02699 0.00000 0.03510 0.03549 3.12008 D51 -2.98659 -0.06181 0.00000 -0.07506 -0.07524 -3.06183 D52 0.20398 -0.00822 0.00000 -0.00917 -0.00905 0.19493 D53 0.06202 0.01077 0.00000 0.01535 0.01612 0.07814 D54 -3.06834 0.02879 0.00000 0.03412 0.03412 -3.03422 D55 -3.12261 -0.03615 0.00000 -0.04240 -0.04170 3.11888 D56 0.03021 -0.01813 0.00000 -0.02363 -0.02370 0.00651 D57 0.01030 0.01322 0.00000 0.00959 0.00875 0.01905 D58 -3.14152 -0.00316 0.00000 -0.00748 -0.00758 3.13409 Item Value Threshold Converged? Maximum Force 0.200463 0.000450 NO RMS Force 0.043693 0.000300 NO Maximum Displacement 0.620269 0.001800 NO RMS Displacement 0.113808 0.001200 NO Predicted change in Energy=-1.942029D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216224 -0.738091 0.105925 2 6 0 1.223439 0.693324 -0.367868 3 1 0 1.352830 -0.722170 1.201038 4 1 0 2.032297 -1.300833 -0.358796 5 1 0 1.350139 0.739489 -1.459899 6 1 0 2.072020 1.234107 0.044135 7 1 0 -0.079667 2.408670 0.179722 8 1 0 -2.160614 1.161694 0.342262 9 1 0 -2.191806 -1.290386 -0.190530 10 1 0 -0.077119 -2.525371 -0.157393 11 6 0 -0.078459 1.333970 0.038738 12 6 0 -1.228434 0.656028 0.118732 13 6 0 -1.242571 -0.778651 -0.084134 14 6 0 -0.087213 -1.444562 -0.078976 15 6 0 1.615885 -1.400478 1.984919 16 6 0 0.194134 -0.814548 2.010025 17 6 0 0.258890 0.522565 2.055621 18 6 0 1.710033 0.884362 2.259815 19 8 0 2.475139 -0.295744 2.224536 20 1 0 -0.672398 -1.467507 1.807440 21 1 0 -0.506011 1.268819 2.066677 22 8 0 1.992292 -2.539604 1.954650 23 8 0 2.207924 1.955537 2.455937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507807 0.000000 3 H 1.103715 2.117034 0.000000 4 H 1.094815 2.151975 1.797112 0.000000 5 H 2.157077 1.100325 3.035958 2.416750 0.000000 6 H 2.150760 1.087327 2.383837 2.567070 1.740080 7 H 3.403951 2.222690 3.591280 4.302418 2.742055 8 H 3.881762 3.489337 4.078080 4.912844 3.968807 9 H 3.465196 3.953537 3.850165 4.227466 4.275168 10 H 2.221811 3.477895 2.672382 2.447385 3.793798 11 C 2.444208 1.506882 2.761746 3.399340 2.154115 12 C 2.814265 2.499971 3.119894 3.832715 3.024579 13 C 2.466463 2.885901 2.896716 3.327593 3.304486 14 C 1.494067 2.524247 2.057671 2.142727 2.956858 15 C 2.032019 3.173898 1.069471 2.382505 4.064093 16 C 2.162431 2.997920 1.416181 3.037537 3.973884 17 C 2.511385 2.613965 1.864506 3.507017 3.687379 18 C 2.741430 2.679177 1.956922 3.425793 3.739892 19 O 2.503806 3.043939 1.577644 2.807119 3.989034 20 H 2.644635 3.604907 2.241606 3.469256 4.431365 21 H 3.292162 3.041250 2.858087 4.350752 4.020227 22 O 2.695461 4.054263 2.068794 2.624536 4.777443 23 O 3.709671 3.245962 3.078323 4.307844 4.189074 6 7 8 9 10 6 H 0.000000 7 H 2.455145 0.000000 8 H 4.243739 2.431401 0.000000 9 H 4.960679 4.275655 2.509490 0.000000 10 H 4.335099 4.945545 4.264395 2.449119 0.000000 11 C 2.152803 1.083908 2.111203 3.377284 3.864322 12 C 3.351527 2.096458 1.083801 2.193686 3.394566 13 C 3.879969 3.403084 2.188506 1.083623 2.101113 14 C 3.442776 3.861913 3.356934 2.113179 1.083698 15 C 3.303897 4.543483 4.850257 4.386708 2.953159 16 C 3.404139 3.716734 3.497400 3.280484 2.774563 17 C 2.799966 2.681606 3.032835 3.786542 3.781567 18 C 2.272135 3.139002 4.328491 5.094905 4.545667 19 O 2.693900 4.245250 5.211265 5.348104 4.142323 20 H 4.235539 4.245650 3.357713 2.516318 2.309546 21 H 3.276908 2.245357 2.392236 3.806103 4.418860 22 O 4.230522 5.650557 5.791894 4.865081 2.956923 23 O 2.521056 3.258766 4.917513 6.074325 5.668285 11 12 13 14 15 11 C 0.000000 12 C 1.337328 0.000000 13 C 2.415249 1.449021 0.000000 14 C 2.781038 2.398740 1.333535 0.000000 15 C 3.759737 3.975175 3.583074 2.676219 0.000000 16 C 2.928551 2.786267 2.539865 2.200000 1.537959 17 C 2.200000 2.445708 2.919949 2.923334 2.354682 18 C 2.886873 3.642933 4.120386 3.758180 2.303242 19 O 3.735577 4.365401 4.402786 3.632023 1.419919 20 H 3.365909 2.769533 2.092289 1.975230 2.296133 21 H 2.073543 2.166078 3.059517 3.484488 3.410905 22 O 4.792004 4.894460 4.209743 3.107908 1.200086 23 O 3.384781 4.354286 5.082683 4.822251 3.440233 16 17 18 19 20 16 C 0.000000 17 C 1.339456 0.000000 18 C 2.290554 1.509439 0.000000 19 O 2.349075 2.368526 1.406869 0.000000 20 H 1.103755 2.211171 3.378151 3.384373 0.000000 21 H 2.198598 1.068687 2.257424 3.370465 2.753611 22 O 2.492440 3.520192 3.449106 2.311036 2.876045 23 O 3.453630 2.452018 1.197404 2.278863 4.520402 21 22 23 21 H 0.000000 22 O 4.556112 0.000000 23 O 2.826402 4.528143 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.289195 -0.631953 1.023665 2 6 0 0.645245 0.773535 1.437563 3 1 0 -0.502974 -0.558241 0.258667 4 1 0 -0.079471 -1.203486 1.881602 5 1 0 1.233511 0.766477 2.367407 6 1 0 -0.248627 1.348920 1.666049 7 1 0 1.392726 2.491897 0.242215 8 1 0 2.852902 1.219374 -1.227573 9 1 0 3.100586 -1.256724 -0.903334 10 1 0 1.379490 -2.452122 0.364357 11 6 0 1.431693 1.411613 0.321745 12 6 0 2.245284 0.719039 -0.482530 13 6 0 2.318744 -0.724108 -0.374864 14 6 0 1.386939 -1.369058 0.328055 15 6 0 -1.229661 -1.191371 -0.204842 16 6 0 -0.113267 -0.629307 -1.100983 17 6 0 -0.131886 0.709310 -1.057383 18 6 0 -1.372149 1.105736 -0.293838 19 8 0 -1.998300 -0.061393 0.180532 20 1 0 0.658197 -1.306406 -1.506759 21 1 0 0.489720 1.441984 -1.525238 22 8 0 -1.554813 -2.323968 0.022550 23 8 0 -1.833998 2.193824 -0.102697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2828232 1.0237107 0.7218179 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 856.8092250802 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= 2.62D-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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992171 -0.029676 -0.013649 -0.120540 Ang= -14.35 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) = -605.278027708 A.U. after 17 cycles NFock= 17 Conv=0.43D-08 -V/T= 1.9994 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 0.052120220 -0.012285983 -0.100150474 2 6 0.000090286 0.004155065 -0.009141760 3 1 0.013036407 0.057781986 -0.235874503 4 1 -0.004495790 0.004061847 0.003824680 5 1 -0.005946020 -0.002643091 0.006321257 6 1 -0.003886230 -0.002685512 -0.004383801 7 1 0.000389144 -0.006840025 0.000416049 8 1 0.007447704 -0.002822893 -0.001895386 9 1 0.007405904 0.003258860 0.002187667 10 1 0.002502918 0.008218796 0.000670598 11 6 -0.013846452 0.016590440 -0.028957549 12 6 -0.021742535 0.000676774 -0.047325487 13 6 -0.006533457 0.012409488 -0.035731952 14 6 -0.023073707 -0.015212670 -0.032460322 15 6 0.020877304 -0.073376510 0.140261229 16 6 -0.094040115 -0.018873507 0.119744988 17 6 0.016517419 -0.001960658 0.073005734 18 6 -0.002553579 0.011246815 0.030229415 19 8 0.014944694 0.022572994 0.037364958 20 1 0.030507729 0.020264095 0.052248365 21 1 0.015154549 -0.013566994 0.030892988 22 8 -0.002139310 -0.002903806 0.003279135 23 8 -0.002737081 -0.008065511 -0.004525829 ------------------------------------------------------------------- Cartesian Forces: Max 0.235874503 RMS 0.045565272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.194718382 RMS 0.031605551 Search for a local minimum. Step number 2 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.50D-01 DEPred=-1.94D-01 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 4.51D-01 DXNew= 5.0454D-01 1.3529D+00 Trust test= 7.70D-01 RLast= 4.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00383 0.00796 0.01080 0.01168 0.01351 Eigenvalues --- 0.01459 0.01554 0.01929 0.01953 0.01999 Eigenvalues --- 0.02167 0.02342 0.02522 0.02913 0.03601 Eigenvalues --- 0.04288 0.04818 0.05658 0.06554 0.07930 Eigenvalues --- 0.08792 0.10131 0.11084 0.14982 0.15644 Eigenvalues --- 0.15849 0.15921 0.15970 0.15984 0.15999 Eigenvalues --- 0.17011 0.19222 0.20879 0.21893 0.23302 Eigenvalues --- 0.23686 0.24995 0.28102 0.28665 0.30169 Eigenvalues --- 0.30745 0.31136 0.31457 0.33270 0.34044 Eigenvalues --- 0.34078 0.34703 0.35013 0.35061 0.35067 Eigenvalues --- 0.35075 0.35325 0.36811 0.42563 0.45247 Eigenvalues --- 0.51886 0.53408 0.56874 0.94996 1.05932 Eigenvalues --- 1.067171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.98719168D-01 EMin= 3.83308661D-03 Quartic linear search produced a step of 1.50363. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.861 Iteration 1 RMS(Cart)= 0.21039169 RMS(Int)= 0.02876687 Iteration 2 RMS(Cart)= 0.08148402 RMS(Int)= 0.00965655 Iteration 3 RMS(Cart)= 0.00433418 RMS(Int)= 0.00942955 Iteration 4 RMS(Cart)= 0.00013951 RMS(Int)= 0.00942952 Iteration 5 RMS(Cart)= 0.00000431 RMS(Int)= 0.00942952 Iteration 6 RMS(Cart)= 0.00000023 RMS(Int)= 0.00942952 Iteration 1 RMS(Cart)= 0.00338553 RMS(Int)= 0.00061475 Iteration 2 RMS(Cart)= 0.00036322 RMS(Int)= 0.00064237 Iteration 3 RMS(Cart)= 0.00004014 RMS(Int)= 0.00064840 Iteration 4 RMS(Cart)= 0.00000439 RMS(Int)= 0.00064908 Iteration 5 RMS(Cart)= 0.00000048 RMS(Int)= 0.00064915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84934 -0.02373 -0.09141 0.00366 -0.08802 2.76132 R2 2.08572 -0.01525 0.00022 -0.08566 -0.11383 1.97189 R3 2.06890 -0.00706 -0.00439 -0.01649 -0.02088 2.04802 R4 2.82338 -0.01922 -0.05132 -0.02453 -0.07369 2.74969 R5 2.07931 -0.00707 -0.00941 -0.01235 -0.02176 2.05756 R6 2.05475 -0.00603 -0.02564 0.00512 -0.02052 2.03423 R7 2.84759 0.00827 -0.01497 0.03831 0.02727 2.87486 R8 2.02101 0.19472 0.18189 0.28964 0.44720 2.46821 R9 2.04829 -0.00673 -0.01123 -0.00926 -0.02048 2.02781 R10 2.04809 -0.00811 -0.01119 -0.01321 -0.02441 2.02368 R11 2.04775 -0.00824 -0.01169 -0.01314 -0.02483 2.02292 R12 2.04789 -0.00822 -0.01185 -0.01295 -0.02480 2.02309 R13 2.52718 -0.00548 -0.01695 0.00046 -0.01861 2.50857 R14 4.15740 0.12150 0.00000 0.00000 0.00000 4.15740 R15 2.73825 -0.02417 -0.05183 -0.02688 -0.08309 2.65516 R16 2.52002 -0.00043 -0.02776 0.02154 -0.00757 2.51244 R17 4.15740 0.15473 0.00000 0.00000 0.00000 4.15740 R18 2.90632 0.05477 0.16431 0.01946 0.18703 3.09335 R19 2.68326 0.02659 0.07396 0.00131 0.07830 2.76156 R20 2.26783 0.00200 0.00669 -0.00275 0.00395 2.27178 R21 2.53121 0.03388 0.10348 -0.01887 0.08664 2.61785 R22 2.08579 -0.04553 -0.05834 -0.08597 -0.14430 1.94149 R23 2.85243 0.01020 0.03698 -0.00440 0.02712 2.87955 R24 2.01953 -0.02000 -0.04588 -0.01630 -0.06217 1.95735 R25 2.65860 0.00699 0.03693 -0.01669 0.01654 2.67513 R26 2.26277 -0.00909 -0.00098 -0.01153 -0.01251 2.25026 A1 1.87286 -0.01554 -0.05846 -0.01649 -0.07380 1.79906 A2 1.92945 0.00827 0.01620 0.03315 0.04410 1.97356 A3 1.99784 0.00601 0.06690 -0.02249 0.03504 2.03288 A4 1.91381 0.01867 0.09673 0.01694 0.12538 2.03918 A5 1.81068 -0.03007 -0.12292 -0.08790 -0.23297 1.57771 A6 1.93340 0.01040 -0.00240 0.06772 0.06637 1.99977 A7 1.93076 0.00850 0.02871 0.00621 0.03658 1.96734 A8 1.93566 -0.00104 0.02539 -0.02822 -0.00272 1.93294 A9 1.89092 -0.01360 -0.09387 0.03314 -0.06437 1.82655 A10 1.83934 -0.00090 -0.01519 0.01436 -0.00210 1.83723 A11 1.92778 0.00402 0.05325 -0.02473 0.03452 1.96230 A12 1.93968 0.00377 0.00695 -0.00230 0.00052 1.94020 A13 2.41666 0.05999 0.00221 0.22239 0.23326 2.64991 A14 2.04608 -0.00770 -0.03736 0.00209 -0.03718 2.00891 A15 2.14545 0.01287 0.06581 -0.00830 0.05760 2.20305 A16 2.08736 -0.00659 -0.03172 0.00196 -0.03166 2.05570 A17 2.11230 0.00232 0.00769 0.00225 0.01137 2.12367 A18 2.07423 0.00440 0.00806 0.01019 0.01974 2.09396 A19 2.09663 -0.00684 -0.01552 -0.01285 -0.03632 2.06032 A20 2.08273 0.00439 0.02069 -0.00271 0.01961 2.10233 A21 2.12175 0.00435 0.02203 -0.00403 0.01924 2.14099 A22 2.07764 -0.00929 -0.04405 0.00552 -0.04410 2.03354 A23 2.06283 -0.01063 -0.01231 -0.03143 -0.04572 2.01711 A24 2.11788 0.01759 0.02434 0.04966 0.07287 2.19075 A25 2.10112 -0.00607 -0.01085 -0.01386 -0.02711 2.07401 A26 1.09612 0.08083 0.08245 0.22298 0.27775 1.37387 A27 1.34803 0.00249 0.13407 -0.08869 0.07829 1.42633 A28 2.29253 -0.04225 -0.13341 -0.02920 -0.14933 2.14321 A29 1.83408 0.00512 -0.02784 0.04228 0.00189 1.83597 A30 2.28100 -0.02279 -0.00813 -0.07888 -0.08670 2.19430 A31 2.15671 0.01130 0.02278 0.02199 0.03345 2.19016 A32 1.91365 -0.02402 -0.01902 -0.05861 -0.07028 1.84337 A33 2.09137 0.01190 0.00104 0.03995 0.03359 2.12496 A34 2.25848 0.01584 0.03198 0.02927 0.05329 2.31177 A35 1.86539 0.00966 -0.00675 0.03882 0.02935 1.89474 A36 2.29537 -0.00127 0.00313 -0.00582 -0.00906 2.28631 A37 2.11686 -0.01107 -0.00324 -0.03899 -0.04609 2.07076 A38 1.89482 0.01147 0.03293 0.00464 0.03417 1.92900 A39 2.26053 -0.00510 -0.01219 -0.00398 -0.01499 2.24554 A40 2.12747 -0.00669 -0.02121 -0.00145 -0.02170 2.10577 A41 1.90472 -0.00541 0.01296 -0.03346 -0.01407 1.89065 D1 2.88855 0.02318 0.10330 0.05107 0.16729 3.05584 D2 0.85409 0.01970 0.08970 0.04680 0.14859 1.00268 D3 -1.27917 0.02466 0.12767 0.04563 0.18959 -1.08958 D4 0.80220 0.00530 0.01171 0.02165 0.03590 0.83810 D5 -1.23227 0.00182 -0.00189 0.01739 0.01720 -1.21507 D6 2.91766 0.00678 0.03608 0.01621 0.05820 2.97586 D7 -1.39567 -0.02045 -0.04770 -0.07991 -0.13692 -1.53260 D8 2.85305 -0.02393 -0.06130 -0.08418 -0.15563 2.69742 D9 0.71979 -0.01897 -0.02333 -0.08535 -0.11462 0.60517 D10 -2.86249 -0.00382 -0.06925 0.05341 -0.00514 -2.86762 D11 -0.76614 0.00750 -0.02798 0.09314 0.07400 -0.69214 D12 1.29974 0.01219 -0.04641 0.13249 0.06782 1.36755 D13 2.70910 0.01586 0.03312 0.06484 0.10525 2.81435 D14 -0.48806 0.03402 0.05430 0.15446 0.21683 -0.27123 D15 -1.53901 -0.01888 -0.08046 -0.02186 -0.09989 -1.63890 D16 1.54701 -0.00072 -0.05928 0.06776 0.01169 1.55870 D17 0.51329 -0.00882 -0.03703 -0.01878 -0.05826 0.45504 D18 -2.68387 0.00934 -0.01585 0.07084 0.05332 -2.63055 D19 2.68196 -0.00198 -0.00729 0.00063 -0.00697 2.67499 D20 -0.55959 -0.01893 -0.05332 -0.04861 -0.10087 -0.66046 D21 -1.48392 0.00228 0.00297 0.01422 0.01677 -1.46715 D22 1.55771 -0.01467 -0.04306 -0.03502 -0.07713 1.48058 D23 0.55116 0.00597 0.02057 0.01522 0.03644 0.58760 D24 -2.69040 -0.01098 -0.02547 -0.03402 -0.05745 -2.74785 D25 -2.00740 -0.00507 -0.03179 0.07563 0.09399 -1.91342 D26 2.27548 0.02949 0.15749 0.07254 0.21976 2.49524 D27 0.11522 0.02512 0.03195 0.13215 0.16056 0.27578 D28 -3.06096 0.01350 0.03873 0.03757 0.07543 -2.98552 D29 0.08894 0.03036 0.08252 0.09594 0.17700 0.26594 D30 -0.02159 -0.00386 -0.00844 -0.01279 -0.02083 -0.04242 D31 3.12831 0.01300 0.03534 0.04558 0.08074 -3.07414 D32 0.19492 -0.00159 -0.00677 -0.00089 -0.00650 0.18842 D33 -2.89791 0.01097 0.03644 0.02719 0.06213 -2.83578 D34 -2.95480 -0.01810 -0.04961 -0.05803 -0.10631 -3.06110 D35 0.23556 -0.00554 -0.00640 -0.02996 -0.03768 0.19789 D36 -3.11166 -0.01750 -0.03706 -0.06555 -0.10219 3.06933 D37 -0.02684 0.00094 -0.01544 0.02552 0.01226 -0.01459 D38 -0.01996 -0.03036 -0.08131 -0.09424 -0.17253 -0.19249 D39 3.06485 -0.01192 -0.05969 -0.00316 -0.05807 3.00677 D40 -1.01406 -0.01992 -0.19163 0.07151 -0.11005 -1.12410 D41 1.93507 -0.00039 -0.12636 0.12531 0.00791 1.94297 D42 0.14985 0.02133 0.05362 0.04806 0.08905 0.23890 D43 3.09897 0.04085 0.11889 0.10187 0.20700 -2.97721 D44 3.13050 -0.02147 -0.07089 -0.04909 -0.10892 3.02158 D45 -0.20356 -0.00194 -0.00562 0.00472 0.00903 -0.19453 D46 0.89691 0.06628 0.14779 0.12603 0.23901 1.13592 D47 -0.09582 -0.02376 -0.03879 -0.06490 -0.09217 -0.18799 D48 -3.09106 0.01910 0.07591 0.03546 0.11928 -2.97178 D49 -0.13668 -0.01124 -0.04617 -0.01316 -0.05361 -0.19029 D50 3.12008 0.01693 0.05337 0.05053 0.10829 -3.05481 D51 -3.06183 -0.03191 -0.11314 -0.07362 -0.18415 3.03721 D52 0.19493 -0.00374 -0.01361 -0.00993 -0.02224 0.17269 D53 0.07814 -0.00114 0.02424 -0.02196 0.00495 0.08309 D54 -3.03422 0.01166 0.05130 0.00983 0.05811 -2.97611 D55 3.11888 -0.02522 -0.06270 -0.07581 -0.13167 2.98721 D56 0.00651 -0.01242 -0.03564 -0.04401 -0.07851 -0.07200 D57 0.01905 0.01696 0.01316 0.05650 0.06220 0.08125 D58 3.13409 0.00533 -0.01139 0.02755 0.01399 -3.13511 Item Value Threshold Converged? Maximum Force 0.183070 0.000450 NO RMS Force 0.025991 0.000300 NO Maximum Displacement 1.060447 0.001800 NO RMS Displacement 0.272908 0.001200 NO Predicted change in Energy=-1.986891D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.297679 -0.792226 -0.196457 2 6 0 1.385359 0.614711 -0.581206 3 1 0 1.397778 -0.759798 0.841702 4 1 0 1.993709 -1.424224 -0.735597 5 1 0 1.383411 0.756374 -1.660761 6 1 0 2.310736 1.046337 -0.240376 7 1 0 0.309835 2.317071 0.311072 8 1 0 -1.844956 1.322025 0.597337 9 1 0 -2.131744 -1.092807 0.067844 10 1 0 -0.105287 -2.413491 -0.089915 11 6 0 0.191001 1.273172 0.092831 12 6 0 -1.018016 0.744480 0.237603 13 6 0 -1.163238 -0.638090 0.033688 14 6 0 -0.041293 -1.345244 -0.060191 15 6 0 1.623903 -1.329646 1.994996 16 6 0 0.025648 -0.995414 2.110786 17 6 0 -0.068879 0.386498 2.089396 18 6 0 1.329919 0.970805 2.243968 19 8 0 2.300276 -0.059889 2.251506 20 1 0 -0.683258 -1.739031 2.115390 21 1 0 -0.884777 1.013657 2.207012 22 8 0 2.122392 -2.418879 2.096520 23 8 0 1.646759 2.104230 2.425431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461230 0.000000 3 H 1.043478 1.978408 0.000000 4 H 1.083767 2.133350 1.812310 0.000000 5 H 2.133003 1.088812 2.925972 2.446099 0.000000 6 H 2.099649 1.076471 2.294888 2.539571 1.720902 7 H 3.301689 2.202485 3.306405 4.234175 2.734313 8 H 3.869924 3.510582 3.861220 4.904481 3.980115 9 H 3.452701 3.963193 3.628675 4.216007 4.331727 10 H 2.146664 3.410777 2.421119 2.408597 3.838206 11 C 2.360993 1.521311 2.479936 3.348431 2.182660 12 C 2.812884 2.542341 2.909269 3.836780 3.061173 13 C 2.476457 2.905676 2.688216 3.343071 3.361712 14 C 1.455075 2.479560 1.796408 2.145610 3.001401 15 C 2.279848 3.236394 1.306118 2.757143 4.215908 16 C 2.642483 3.418792 1.883834 3.486981 4.374569 17 C 2.912386 3.049427 2.240941 3.938726 4.038519 18 C 3.010812 2.848067 2.228439 3.880024 3.910978 19 O 2.744820 3.052281 1.814365 3.298208 4.100337 20 H 3.188289 4.134116 2.629047 3.923440 4.975690 21 H 3.714968 3.617573 3.196760 4.784129 4.491163 22 O 2.929829 4.112919 2.202767 3.004461 4.974484 23 O 3.922449 3.365541 3.282201 4.749995 4.310804 6 7 8 9 10 6 H 0.000000 7 H 2.433612 0.000000 8 H 4.248240 2.390646 0.000000 9 H 4.940300 4.200921 2.488779 0.000000 10 H 4.222584 4.765641 4.177660 2.423969 0.000000 11 C 2.157720 1.073069 2.098103 3.315664 3.703062 12 C 3.376414 2.059522 1.070885 2.155187 3.303501 13 C 3.870517 3.313588 2.150462 1.070485 2.070408 14 C 3.359191 3.697794 3.286315 2.109528 1.070574 15 C 3.333755 4.226219 4.584516 4.227871 2.917477 16 C 3.862427 3.780515 3.340690 2.972783 2.621292 17 C 3.394966 2.651976 2.501179 3.245062 3.548332 18 C 2.672016 2.566923 3.593686 4.580078 4.354341 19 O 2.726411 3.657469 4.672142 5.047584 4.099809 20 H 4.719312 4.549041 3.608891 2.590013 2.377461 21 H 4.025181 2.592407 1.899497 3.250871 4.198670 22 O 4.183811 5.376096 5.655241 4.896087 3.121391 23 O 2.943897 2.510614 4.018190 5.482367 5.459527 11 12 13 14 15 11 C 0.000000 12 C 1.327478 0.000000 13 C 2.343157 1.405051 0.000000 14 C 2.633150 2.325858 1.329528 0.000000 15 C 3.527903 3.790800 3.477519 2.645167 0.000000 16 C 3.040718 2.761391 2.419807 2.200000 1.636930 17 C 2.200000 2.111432 2.544275 2.760509 2.412379 18 C 2.452743 3.096695 3.699961 3.543085 2.332485 19 O 3.299389 3.964073 4.153187 3.532566 1.461356 20 H 3.732083 3.131449 2.403318 2.302247 2.346291 21 H 2.386296 1.992180 2.743929 3.378771 3.439404 22 O 4.623449 4.829552 4.268706 3.238151 1.202175 23 O 2.872440 3.706284 4.597482 4.574572 3.460823 16 17 18 19 20 16 C 0.000000 17 C 1.385306 0.000000 18 C 2.363235 1.523792 0.000000 19 O 2.463523 2.416286 1.415620 0.000000 20 H 1.027392 2.212693 3.378258 3.426299 0.000000 21 H 2.207827 1.035786 2.215418 3.361405 2.761576 22 O 2.534322 3.559755 3.484209 2.370759 2.886904 23 O 3.512093 2.450906 1.190785 2.267321 4.505082 21 22 23 21 H 0.000000 22 O 4.564819 0.000000 23 O 2.765091 4.559925 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269959 -0.932749 1.241342 2 6 0 0.893649 0.302604 1.710498 3 1 0 -0.461763 -0.591564 0.580266 4 1 0 -0.061493 -1.574674 2.049194 5 1 0 1.637721 0.129717 2.486370 6 1 0 0.162194 0.952639 2.159071 7 1 0 1.592258 1.997879 0.490282 8 1 0 2.599516 0.800399 -1.317109 9 1 0 2.394212 -1.679193 -1.376197 10 1 0 0.676029 -2.655875 0.027214 11 6 0 1.493032 0.929814 0.460805 12 6 0 2.077616 0.281439 -0.539230 13 6 0 1.882618 -1.107053 -0.629964 14 6 0 0.943023 -1.626907 0.153973 15 6 0 -1.542295 -0.767661 -0.132044 16 6 0 -0.400641 -0.668957 -1.300985 17 6 0 0.106978 0.617375 -1.218849 18 6 0 -0.786336 1.433097 -0.292280 19 8 0 -1.786199 0.612251 0.282580 20 1 0 -0.140180 -1.482111 -1.872365 21 1 0 0.793286 1.116237 -1.812961 22 8 0 -2.292494 -1.691102 0.040246 23 8 0 -0.773481 2.606418 -0.089497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1894899 1.0631259 0.7934816 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 856.0739657760 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= 2.87D-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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987596 -0.026723 -0.024225 0.152818 Ang= -18.07 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) = -605.396558562 A.U. after 17 cycles NFock= 17 Conv=0.47D-08 -V/T= 1.9999 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 0.012160402 -0.013532495 -0.034020538 2 6 -0.015023389 0.022281052 -0.010255121 3 1 0.042355998 0.012558882 -0.060574809 4 1 -0.001145515 -0.003100561 0.012020957 5 1 -0.009289386 0.003607729 0.000840901 6 1 0.002634113 0.002156046 0.005165395 7 1 0.000320176 0.000429906 0.002490874 8 1 -0.000142706 0.002818137 -0.005874190 9 1 0.001169771 -0.003021854 0.004583207 10 1 -0.000478834 -0.003625758 -0.001393385 11 6 0.009289768 0.052880370 -0.036893952 12 6 -0.028620078 -0.000983007 -0.062339693 13 6 -0.020942543 -0.001027046 -0.050606286 14 6 -0.051429814 -0.042210832 -0.050484262 15 6 -0.039392187 -0.019241907 0.124608537 16 6 0.074492139 0.064408523 0.022857324 17 6 0.074314304 -0.062845862 0.075425600 18 6 -0.003559822 -0.016550313 0.034697837 19 8 -0.024486105 -0.011652582 -0.005756055 20 1 -0.018097257 -0.020011058 0.020094008 21 1 -0.009663632 0.008098283 0.028950501 22 8 0.003782099 0.023278746 -0.010121632 23 8 0.001752496 0.005285601 -0.003415219 ------------------------------------------------------------------- Cartesian Forces: Max 0.124608537 RMS 0.033006837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.121684916 RMS 0.031619514 Search for a local minimum. Step number 3 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.19D-01 DEPred=-1.99D-01 R= 5.97D-01 TightC=F SS= 1.41D+00 RLast= 1.13D+00 DXNew= 8.4853D-01 3.3910D+00 Trust test= 5.97D-01 RLast= 1.13D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00412 0.00829 0.01096 0.01163 0.01376 Eigenvalues --- 0.01488 0.01557 0.01891 0.01957 0.02032 Eigenvalues --- 0.02054 0.02349 0.02617 0.03131 0.03777 Eigenvalues --- 0.04306 0.05112 0.05691 0.08131 0.08279 Eigenvalues --- 0.08563 0.09351 0.10982 0.15206 0.15730 Eigenvalues --- 0.15821 0.15874 0.15926 0.15964 0.16012 Eigenvalues --- 0.18307 0.19463 0.21520 0.22801 0.23218 Eigenvalues --- 0.24504 0.24926 0.28193 0.29184 0.29851 Eigenvalues --- 0.30837 0.31240 0.31811 0.33302 0.34058 Eigenvalues --- 0.34120 0.34872 0.35060 0.35064 0.35075 Eigenvalues --- 0.35118 0.35363 0.41877 0.44622 0.48287 Eigenvalues --- 0.52713 0.55826 0.62363 0.76235 1.06187 Eigenvalues --- 1.062801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.67897178D-01 EMin= 4.11583820D-03 Quartic linear search produced a step of -0.19196. Iteration 1 RMS(Cart)= 0.26985822 RMS(Int)= 0.02860642 Iteration 2 RMS(Cart)= 0.08584998 RMS(Int)= 0.00684513 Iteration 3 RMS(Cart)= 0.00727789 RMS(Int)= 0.00628124 Iteration 4 RMS(Cart)= 0.00019777 RMS(Int)= 0.00628117 Iteration 5 RMS(Cart)= 0.00000964 RMS(Int)= 0.00628117 Iteration 6 RMS(Cart)= 0.00000046 RMS(Int)= 0.00628117 Iteration 1 RMS(Cart)= 0.00237989 RMS(Int)= 0.00027922 Iteration 2 RMS(Cart)= 0.00015748 RMS(Int)= 0.00028817 Iteration 3 RMS(Cart)= 0.00001538 RMS(Int)= 0.00028987 Iteration 4 RMS(Cart)= 0.00000171 RMS(Int)= 0.00029006 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00029008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76132 0.03160 0.01690 0.00843 0.02085 2.78218 R2 1.97189 0.01894 0.02185 -0.06586 -0.05381 1.91808 R3 2.04802 -0.00491 0.00401 -0.01781 -0.01380 2.03422 R4 2.74969 0.07257 0.01414 0.06514 0.07956 2.82925 R5 2.05756 -0.00035 0.00418 -0.01189 -0.00771 2.04985 R6 2.03423 0.00476 0.00394 -0.00212 0.00182 2.03605 R7 2.87486 0.03309 -0.00523 0.06068 0.05609 2.93096 R8 2.46821 0.07458 -0.08585 0.30312 0.20632 2.67452 R9 2.02781 0.00096 0.00393 -0.00926 -0.00533 2.02248 R10 2.02368 -0.00034 0.00469 -0.01320 -0.00851 2.01517 R11 2.02292 0.00037 0.00477 -0.01251 -0.00774 2.01518 R12 2.02309 0.00369 0.00476 -0.00849 -0.00372 2.01937 R13 2.50857 0.02188 0.00357 0.00901 0.01329 2.52186 R14 4.15740 0.10860 0.00000 0.00000 0.00000 4.15740 R15 2.65516 0.00129 0.01595 -0.04015 -0.02449 2.63067 R16 2.51244 0.01038 0.00145 0.01158 0.01139 2.52383 R17 4.15740 0.12168 0.00000 0.00000 0.00000 4.15740 R18 3.09335 -0.07533 -0.03590 -0.01170 -0.04627 3.04708 R19 2.76156 -0.01572 -0.01503 0.01756 0.00091 2.76247 R20 2.27178 -0.02038 -0.00076 -0.00923 -0.00998 2.26180 R21 2.61785 -0.00556 -0.01663 0.02958 0.01346 2.63131 R22 1.94149 0.02706 0.02770 -0.04115 -0.01345 1.92804 R23 2.87955 -0.04127 -0.00521 -0.04009 -0.04184 2.83771 R24 1.95735 0.01580 0.01194 -0.01075 0.00119 1.95854 R25 2.67513 -0.04788 -0.00317 -0.04418 -0.04448 2.63065 R26 2.25026 0.00498 0.00240 -0.00546 -0.00306 2.24720 A1 1.79906 -0.00801 0.01417 -0.00297 -0.00591 1.79315 A2 1.97356 0.04256 -0.00847 0.09118 0.08756 2.06112 A3 2.03288 -0.03605 -0.00673 -0.04908 -0.05150 1.98138 A4 2.03918 -0.04449 -0.02407 -0.05082 -0.06549 1.97369 A5 1.57771 0.05671 0.04472 -0.02618 0.02368 1.60139 A6 1.99977 -0.01517 -0.01274 0.00379 -0.01160 1.98818 A7 1.96734 0.01115 -0.00702 0.03204 0.02660 1.99394 A8 1.93294 -0.01908 0.00052 -0.02966 -0.02735 1.90559 A9 1.82655 0.02023 0.01236 0.01043 0.01685 1.84340 A10 1.83723 0.00575 0.00040 0.01028 0.01022 1.84745 A11 1.96230 -0.03345 -0.00663 -0.05513 -0.05724 1.90506 A12 1.94020 0.01481 -0.00010 0.03179 0.03141 1.97161 A13 2.64991 -0.06805 -0.04478 -0.00075 0.00144 2.65135 A14 2.00891 0.00736 0.00714 -0.00708 -0.00149 2.00741 A15 2.20305 -0.01657 -0.01106 -0.00359 -0.01526 2.18779 A16 2.05570 0.00542 0.00608 -0.00640 -0.00118 2.05452 A17 2.12367 -0.00682 -0.00218 -0.00439 -0.00689 2.11678 A18 2.09396 -0.00335 -0.00379 0.00664 0.00248 2.09644 A19 2.06032 0.00932 0.00697 -0.01015 -0.00386 2.05646 A20 2.10233 0.00107 -0.00376 0.01034 0.00794 2.11027 A21 2.14099 -0.00303 -0.00369 0.00211 0.00111 2.14211 A22 2.03354 0.00161 0.00847 -0.01620 -0.01218 2.02136 A23 2.01711 -0.00699 0.00878 -0.03672 -0.02985 1.98726 A24 2.19075 0.01413 -0.01399 0.06021 0.04299 2.23374 A25 2.07401 -0.00832 0.00520 -0.03019 -0.02464 2.04937 A26 1.37387 -0.07248 -0.05332 -0.09227 -0.16293 1.21094 A27 1.42633 0.06346 -0.01503 0.19925 0.17611 1.60244 A28 2.14321 -0.00609 0.02867 -0.07357 -0.03122 2.11198 A29 1.83597 0.00259 -0.00036 0.02052 0.02361 1.85958 A30 2.19430 0.04389 0.01664 0.02267 0.03803 2.23233 A31 2.19016 -0.04013 -0.00642 -0.04797 -0.05114 2.13902 A32 1.84337 -0.01439 0.01349 -0.06051 -0.04782 1.79556 A33 2.12496 0.00665 -0.00645 0.03033 0.02145 2.14642 A34 2.31177 0.00989 -0.01023 0.04121 0.02882 2.34059 A35 1.89474 0.02308 -0.00563 0.05927 0.05155 1.94630 A36 2.28631 -0.01216 0.00174 -0.03174 -0.02998 2.25633 A37 2.07076 -0.01603 0.00885 -0.05538 -0.04597 2.02479 A38 1.92900 -0.02725 -0.00656 -0.02574 -0.03034 1.89866 A39 2.24554 0.01492 0.00288 0.01615 0.01808 2.26361 A40 2.10577 0.01319 0.00417 0.01081 0.01400 2.11976 A41 1.89065 0.01977 0.00270 0.01451 0.01295 1.90360 D1 3.05584 -0.03604 -0.03211 -0.00590 -0.03492 3.02093 D2 1.00268 -0.03771 -0.02852 -0.01969 -0.04620 0.95648 D3 -1.08958 -0.05728 -0.03640 -0.04821 -0.07886 -1.16844 D4 0.83810 -0.00092 -0.00689 0.00374 -0.00223 0.83587 D5 -1.21507 -0.00259 -0.00330 -0.01006 -0.01351 -1.22858 D6 2.97586 -0.02216 -0.01117 -0.03857 -0.04618 2.92968 D7 -1.53260 0.01457 0.02628 -0.05226 -0.02585 -1.55844 D8 2.69742 0.01290 0.02988 -0.06606 -0.03713 2.66030 D9 0.60517 -0.00667 0.02200 -0.09457 -0.06979 0.53537 D10 -2.86762 -0.06790 0.00099 -0.20591 -0.20746 -3.07508 D11 -0.69214 -0.04747 -0.01421 -0.12302 -0.14189 -0.83403 D12 1.36755 -0.04461 -0.01302 -0.14781 -0.15965 1.20790 D13 2.81435 0.00365 -0.02020 0.06058 0.04343 2.85779 D14 -0.27123 0.02905 -0.04162 0.20447 0.16499 -0.10624 D15 -1.63890 0.01894 0.01918 0.03687 0.04106 -1.59784 D16 1.55870 0.04434 -0.00224 0.18076 0.16262 1.72132 D17 0.45504 -0.00541 0.01118 -0.03359 -0.02350 0.43154 D18 -2.63055 0.01999 -0.01024 0.11030 0.09806 -2.53249 D19 2.67499 -0.00570 0.00134 -0.00428 -0.00278 2.67221 D20 -0.66046 -0.02816 0.01936 -0.11042 -0.09171 -0.75217 D21 -1.46715 0.00202 -0.00322 0.01012 0.00748 -1.45968 D22 1.48058 -0.02044 0.01481 -0.09602 -0.08145 1.39913 D23 0.58760 -0.00268 -0.00700 0.00833 0.00287 0.59047 D24 -2.74785 -0.02514 0.01103 -0.09781 -0.08606 -2.83392 D25 -1.91342 -0.05059 -0.01804 -0.04503 -0.07312 -1.98654 D26 2.49524 -0.05271 -0.04219 -0.03550 -0.06624 2.42900 D27 0.27578 -0.04587 -0.03082 -0.09321 -0.12148 0.15430 D28 -2.98552 0.01687 -0.01448 0.08405 0.07019 -2.91534 D29 0.26594 0.02584 -0.03398 0.16629 0.13604 0.40198 D30 -0.04242 -0.00602 0.00400 -0.02468 -0.02099 -0.06341 D31 -3.07414 0.00295 -0.01550 0.05756 0.04486 -3.02928 D32 0.18842 -0.00188 0.00125 -0.00502 -0.00591 0.18251 D33 -2.83578 0.00159 -0.01193 0.02959 0.02005 -2.81572 D34 -3.06110 -0.01093 0.02041 -0.08651 -0.07157 -3.13268 D35 0.19789 -0.00746 0.00723 -0.05189 -0.04561 0.15228 D36 3.06933 -0.01513 0.01962 -0.09996 -0.08347 2.98587 D37 -0.01459 0.01095 -0.00235 0.04828 0.04186 0.02727 D38 -0.19249 -0.01838 0.03312 -0.13485 -0.10948 -0.30197 D39 3.00677 0.00770 0.01115 0.01339 0.01585 3.02263 D40 -1.12410 -0.06137 0.02113 -0.21483 -0.18368 -1.30778 D41 1.94297 -0.03511 -0.00152 -0.08032 -0.07604 1.86693 D42 0.23890 -0.01739 -0.01709 -0.03675 -0.05247 0.18643 D43 -2.97721 0.00886 -0.03974 0.09777 0.05517 -2.92205 D44 3.02158 -0.01087 0.02091 -0.06083 -0.03355 2.98803 D45 -0.19453 0.01538 -0.00173 0.07368 0.07409 -0.12044 D46 1.13592 -0.03721 -0.04588 0.00606 -0.05305 1.08287 D47 -0.18799 0.02002 0.01769 0.04514 0.06632 -0.12166 D48 -2.97178 -0.00898 -0.02290 0.05026 0.02602 -2.94576 D49 -0.19029 -0.00059 0.01029 0.00019 0.00851 -0.18178 D50 -3.05481 0.02282 -0.02079 0.12620 0.10402 -2.95079 D51 3.03721 -0.03045 0.03535 -0.15335 -0.11609 2.92111 D52 0.17269 -0.00704 0.00427 -0.02735 -0.02058 0.15211 D53 0.08309 0.01397 -0.00095 0.03473 0.03676 0.11985 D54 -2.97611 0.00141 -0.01115 0.01716 0.00638 -2.96973 D55 2.98721 -0.00639 0.02528 -0.07187 -0.04470 2.94251 D56 -0.07200 -0.01895 0.01507 -0.08944 -0.07507 -0.14707 D57 0.08125 -0.02392 -0.01194 -0.05271 -0.06714 0.01411 D58 -3.13511 -0.01221 -0.00269 -0.03629 -0.03929 3.10879 Item Value Threshold Converged? Maximum Force 0.092301 0.000450 NO RMS Force 0.028034 0.000300 NO Maximum Displacement 1.231823 0.001800 NO RMS Displacement 0.332761 0.001200 NO Predicted change in Energy=-1.426196D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.292602 -0.753227 -0.182999 2 6 0 1.216674 0.672086 -0.543942 3 1 0 1.384878 -0.723659 0.827370 4 1 0 2.046534 -1.357015 -0.658185 5 1 0 1.232138 0.862606 -1.611700 6 1 0 2.073927 1.185483 -0.140951 7 1 0 -0.149960 2.225075 0.277920 8 1 0 -2.207170 1.015457 0.228652 9 1 0 -2.152631 -1.420774 -0.235379 10 1 0 -0.000250 -2.485134 -0.100060 11 6 0 -0.125188 1.180919 0.044341 12 6 0 -1.288527 0.529284 -0.009879 13 6 0 -1.252318 -0.852213 -0.177442 14 6 0 -0.045689 -1.417573 -0.087337 15 6 0 1.563964 -1.350293 2.083683 16 6 0 0.097130 -0.688249 1.983336 17 6 0 0.359714 0.671430 2.128877 18 6 0 1.778120 0.915640 2.557185 19 8 0 2.467820 -0.293357 2.534127 20 1 0 -0.754496 -1.239168 1.872963 21 1 0 -0.301765 1.455040 2.279077 22 8 0 1.842835 -2.511792 2.159199 23 8 0 2.298612 1.920059 2.923722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472264 0.000000 3 H 1.015005 1.963897 0.000000 4 H 1.076464 2.195215 1.745222 0.000000 5 H 2.157721 1.084732 2.913525 2.549343 0.000000 6 H 2.090654 1.077433 2.248835 2.594721 1.725097 7 H 3.341215 2.225966 3.369371 4.304910 2.708723 8 H 3.942855 3.526686 4.035567 4.950667 3.903729 9 H 3.509701 3.978378 3.758907 4.220879 4.308682 10 H 2.162833 3.412620 2.425180 2.402807 3.874429 11 C 2.408887 1.550995 2.553597 3.413361 2.164747 12 C 2.887393 2.565473 3.068868 3.886008 3.005110 13 C 2.546851 2.924677 2.825063 3.371701 3.342188 14 C 1.497175 2.483692 1.834320 2.169547 3.025845 15 C 2.359655 3.333923 1.415296 2.784018 4.320056 16 C 2.475154 3.080751 1.730840 3.350382 4.076479 17 C 2.871359 2.806839 2.165908 3.837664 3.845724 18 C 3.244911 3.160937 2.415409 3.946594 4.204820 19 O 2.995896 3.460051 2.066626 3.391121 4.477839 20 H 2.941723 3.657846 2.436378 3.777085 4.528470 21 H 3.671548 3.299713 3.114313 4.695707 4.223976 22 O 2.980134 4.223284 2.276161 3.051664 5.096978 23 O 4.220217 3.840927 3.495547 4.861359 4.777618 6 7 8 9 10 6 H 0.000000 7 H 2.490357 0.000000 8 H 4.300385 2.386990 0.000000 9 H 4.966416 4.191227 2.480629 0.000000 10 H 4.216316 4.727722 4.151227 2.404979 0.000000 11 C 2.206913 1.070250 2.096663 3.310223 3.671023 12 C 3.428393 2.062734 1.066380 2.144820 3.279407 13 C 3.900955 3.300341 2.136550 1.066387 2.059149 14 C 3.357313 3.662400 3.269784 2.112139 1.068603 15 C 3.411630 4.356785 4.822797 4.381335 2.916052 16 C 3.454157 3.384813 3.360257 3.243565 2.752965 17 C 2.890484 2.469742 3.212181 4.034713 3.880932 18 C 2.727683 3.259933 4.616770 5.357989 4.667848 19 O 3.081909 4.276184 5.374360 5.503618 4.223055 20 H 4.234945 3.861426 3.146006 2.536310 2.452374 21 H 3.401927 2.149564 2.833381 4.244821 4.612611 22 O 4.360497 5.472509 5.707104 4.784149 2.915805 23 O 3.159479 3.617846 5.327643 6.399582 5.816678 11 12 13 14 15 11 C 0.000000 12 C 1.334513 0.000000 13 C 2.335217 1.392093 0.000000 14 C 2.603042 2.311039 1.335554 0.000000 15 C 3.663221 4.006559 3.645849 2.703486 0.000000 16 C 2.702391 2.715757 2.552813 2.200000 1.612444 17 C 2.200000 2.703920 3.199882 3.072441 2.353641 18 C 3.163438 4.017886 4.448263 3.970348 2.324762 19 O 3.885385 4.610732 4.637279 3.801798 1.461838 20 H 3.097855 2.637746 2.145162 2.092131 2.330667 21 H 2.258398 2.658955 3.501636 3.730603 3.374762 22 O 4.688481 4.874266 4.218301 3.132214 1.196892 23 O 3.835619 4.838165 5.469170 5.069716 3.455514 16 17 18 19 20 16 C 0.000000 17 C 1.392430 0.000000 18 C 2.393218 1.501653 0.000000 19 O 2.465661 2.353541 1.392082 0.000000 20 H 1.020275 2.226509 3.394923 3.422721 0.000000 21 H 2.200061 1.036416 2.166614 3.285201 2.762001 22 O 2.530558 3.511904 3.451067 2.335087 2.906481 23 O 3.540356 2.439299 1.189168 2.253803 4.517331 21 22 23 21 H 0.000000 22 O 4.511035 0.000000 23 O 2.719149 4.520346 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706132 -0.601595 1.259190 2 6 0 0.852179 0.835982 1.541333 3 1 0 -0.084313 -0.625653 0.622910 4 1 0 0.597172 -1.273366 2.093233 5 1 0 1.584124 1.067375 2.307726 6 1 0 -0.085836 1.222678 1.903899 7 1 0 1.024993 2.509952 0.084322 8 1 0 2.616192 1.566038 -1.423932 9 1 0 3.192424 -0.836943 -1.206771 10 1 0 1.736833 -2.163011 0.174070 11 6 0 1.295848 1.481318 0.202570 12 6 0 2.210792 0.980757 -0.630041 13 6 0 2.465479 -0.386510 -0.569714 14 6 0 1.635653 -1.099441 0.196330 15 6 0 -1.034813 -1.321262 -0.161781 16 6 0 -0.029703 -0.479991 -1.100925 17 6 0 -0.471784 0.829756 -0.933628 18 6 0 -1.783115 0.879377 -0.203622 19 8 0 -2.101693 -0.403354 0.233417 20 1 0 0.699236 -0.916749 -1.665594 21 1 0 -0.214527 1.681946 -1.464427 22 8 0 -1.146656 -2.510393 -0.084261 23 8 0 -2.519940 1.795922 -0.027121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2892337 0.8776941 0.6691130 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 832.7201562381 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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.971137 0.002849 -0.009644 -0.238309 Ang= 27.60 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) = -605.443205886 A.U. after 18 cycles NFock= 18 Conv=0.37D-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 -0.001240746 -0.009198930 -0.042427946 2 6 -0.019578718 0.018825647 -0.008294115 3 1 0.063116207 0.013452507 -0.025684675 4 1 -0.000186951 0.000777015 -0.003762771 5 1 -0.005887177 -0.001779875 -0.002560103 6 1 -0.001099492 0.007206216 0.003537844 7 1 0.000112513 0.005255228 -0.005384089 8 1 -0.003044374 0.004980314 -0.000919722 9 1 -0.001942697 -0.005540267 0.003807975 10 1 0.001236949 -0.006500957 0.004861446 11 6 0.020307280 0.047495677 -0.022071896 12 6 -0.014584075 0.014327798 -0.018570146 13 6 0.001420866 0.003534915 -0.027495287 14 6 -0.016768953 -0.044716379 -0.047417962 15 6 -0.024269151 -0.011604732 0.106334764 16 6 0.076238333 0.046450176 0.072345027 17 6 -0.000421310 -0.063285823 0.013903037 18 6 -0.005031701 -0.016698923 -0.004541609 19 8 -0.028422236 -0.023189697 -0.025713160 20 1 -0.023665580 -0.014187027 0.032201451 21 1 -0.017660706 0.011251042 0.011694178 22 8 0.003400304 0.017445111 -0.011862915 23 8 -0.002028585 0.005700965 -0.001979328 ------------------------------------------------------------------- Cartesian Forces: Max 0.106334764 RMS 0.027373710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083749094 RMS 0.023272976 Search for a local minimum. Step number 4 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.66D-02 DEPred=-1.43D-01 R= 3.27D-01 Trust test= 3.27D-01 RLast= 7.34D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00453 0.00786 0.01088 0.01244 0.01409 Eigenvalues --- 0.01501 0.01722 0.01962 0.01971 0.02078 Eigenvalues --- 0.02269 0.02388 0.02641 0.02966 0.03526 Eigenvalues --- 0.03983 0.05004 0.05667 0.08413 0.08636 Eigenvalues --- 0.09299 0.10484 0.11573 0.14827 0.15430 Eigenvalues --- 0.15690 0.15771 0.15870 0.15965 0.16260 Eigenvalues --- 0.19233 0.19652 0.21358 0.22754 0.23431 Eigenvalues --- 0.24837 0.25007 0.26529 0.28873 0.29869 Eigenvalues --- 0.30891 0.31218 0.31524 0.33296 0.34055 Eigenvalues --- 0.34107 0.34637 0.35057 0.35064 0.35075 Eigenvalues --- 0.35096 0.35363 0.40697 0.44136 0.46982 Eigenvalues --- 0.52447 0.55370 0.59707 1.01629 1.05762 Eigenvalues --- 1.071421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.77814010D-02 EMin= 4.53056195D-03 Quartic linear search produced a step of -0.32992. Iteration 1 RMS(Cart)= 0.24112285 RMS(Int)= 0.02243240 Iteration 2 RMS(Cart)= 0.05869851 RMS(Int)= 0.00392265 Iteration 3 RMS(Cart)= 0.00199638 RMS(Int)= 0.00379503 Iteration 4 RMS(Cart)= 0.00004213 RMS(Int)= 0.00379502 Iteration 5 RMS(Cart)= 0.00000112 RMS(Int)= 0.00379502 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.00379502 Iteration 1 RMS(Cart)= 0.00151161 RMS(Int)= 0.00027903 Iteration 2 RMS(Cart)= 0.00015850 RMS(Int)= 0.00029157 Iteration 3 RMS(Cart)= 0.00001882 RMS(Int)= 0.00029445 Iteration 4 RMS(Cart)= 0.00000222 RMS(Int)= 0.00029480 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00029484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78218 0.04680 -0.00688 0.10632 0.09732 2.87950 R2 1.91808 0.03860 0.01775 0.11055 0.11386 2.03194 R3 2.03422 0.00109 0.00455 0.00164 0.00619 2.04041 R4 2.82925 0.01602 -0.02625 0.13925 0.11090 2.94015 R5 2.04985 0.00212 0.00254 0.00705 0.00959 2.05944 R6 2.03605 0.00388 -0.00060 0.00714 0.00654 2.04260 R7 2.93096 -0.01387 -0.01851 0.00329 -0.01448 2.91648 R8 2.67452 0.07984 -0.06807 0.05762 -0.02377 2.65076 R9 2.02248 0.00395 0.00176 0.00983 0.01159 2.03407 R10 2.01517 0.00469 0.00281 0.01088 0.01369 2.02886 R11 2.01518 0.00439 0.00255 0.01131 0.01386 2.02904 R12 2.01937 0.00649 0.00123 0.01871 0.01994 2.03931 R13 2.52186 0.01413 -0.00439 0.03412 0.02918 2.55104 R14 4.15740 0.05260 0.00000 0.00000 0.00000 4.15740 R15 2.63067 0.03665 0.00808 0.06211 0.06931 2.69999 R16 2.52383 0.02770 -0.00376 0.02736 0.02334 2.54717 R17 4.15740 0.08375 0.00000 0.00000 0.00000 4.15740 R18 3.04708 -0.03681 0.01527 -0.14873 -0.12982 2.91726 R19 2.76247 -0.04581 -0.00030 -0.06861 -0.06899 2.69349 R20 2.26180 -0.01689 0.00329 -0.02037 -0.01707 2.24472 R21 2.63131 -0.06020 -0.00444 -0.04555 -0.04863 2.58268 R22 1.92804 0.02393 0.00444 0.10782 0.11226 2.04030 R23 2.83771 -0.00281 0.01380 -0.04491 -0.03070 2.80702 R24 1.95854 0.02147 -0.00039 0.05419 0.05380 2.01234 R25 2.63065 0.00602 0.01468 -0.02843 -0.01335 2.61731 R26 2.24720 0.00332 0.00101 0.00907 0.01008 2.25728 A1 1.79315 0.00889 0.00195 -0.06062 -0.05861 1.73454 A2 2.06112 -0.00923 -0.02889 0.04893 0.01887 2.07999 A3 1.98138 -0.01167 0.01699 -0.06140 -0.04032 1.94106 A4 1.97369 -0.00503 0.02161 -0.06129 -0.03598 1.93771 A5 1.60139 0.00011 -0.00781 0.15271 0.13456 1.73595 A6 1.98818 0.01823 0.00383 -0.00669 -0.00276 1.98542 A7 1.99394 -0.01073 -0.00877 0.01663 0.00886 2.00280 A8 1.90559 -0.00561 0.00902 -0.02511 -0.01417 1.89142 A9 1.84340 0.03605 -0.00556 0.06497 0.05555 1.89894 A10 1.84745 0.00703 -0.00337 0.01131 0.00666 1.85411 A11 1.90506 -0.01026 0.01889 -0.05471 -0.03343 1.87163 A12 1.97161 -0.01819 -0.01036 -0.01474 -0.02598 1.94564 A13 2.65135 0.05163 -0.00047 -0.01992 -0.01007 2.64128 A14 2.00741 0.01068 0.00049 0.02654 0.02493 2.03234 A15 2.18779 -0.02649 0.00504 -0.08873 -0.08320 2.10459 A16 2.05452 0.01358 0.00039 0.03150 0.03000 2.08452 A17 2.11678 -0.00437 0.00227 -0.02081 -0.01813 2.09865 A18 2.09644 0.00176 -0.00082 -0.00297 -0.00331 2.09313 A19 2.05646 0.00258 0.00127 0.02071 0.02161 2.07807 A20 2.11027 -0.00831 -0.00262 -0.00834 -0.01095 2.09932 A21 2.14211 -0.01536 -0.00037 -0.03245 -0.03252 2.10959 A22 2.02136 0.02413 0.00402 0.03575 0.03920 2.06056 A23 1.98726 0.01264 0.00985 0.02330 0.03328 2.02054 A24 2.23374 -0.02559 -0.01418 -0.04676 -0.05982 2.17392 A25 2.04937 0.01146 0.00813 0.01478 0.02323 2.07260 A26 1.21094 0.05136 0.05375 -0.08627 -0.05139 1.15955 A27 1.60244 -0.05251 -0.05810 0.00649 -0.04846 1.55398 A28 2.11198 0.00356 0.01030 0.02826 0.04694 2.15892 A29 1.85958 0.00759 -0.00779 -0.00267 -0.01115 1.84843 A30 2.23233 -0.02476 -0.01255 0.05944 0.04818 2.28051 A31 2.13902 0.01678 0.01687 -0.03837 -0.02164 2.11738 A32 1.79556 0.01971 0.01578 0.03540 0.05229 1.84784 A33 2.14642 -0.00929 -0.00708 -0.02662 -0.03349 2.11293 A34 2.34059 -0.01044 -0.00951 -0.01130 -0.02048 2.32011 A35 1.94630 -0.01525 -0.01701 -0.02429 -0.04217 1.90413 A36 2.25633 0.00331 0.00989 -0.02236 -0.01292 2.24341 A37 2.02479 0.01127 0.01517 0.01126 0.02539 2.05018 A38 1.89866 0.00333 0.01001 -0.02352 -0.01298 1.88568 A39 2.26361 -0.00722 -0.00596 0.00448 -0.00158 2.26203 A40 2.11976 0.00358 -0.00462 0.01981 0.01495 2.13471 A41 1.90360 -0.01529 -0.00427 0.01365 0.00955 1.91315 D1 3.02093 -0.00203 0.01152 -0.06478 -0.04673 2.97419 D2 0.95648 -0.00019 0.01524 -0.07219 -0.05084 0.90564 D3 -1.16844 0.00354 0.02602 -0.07880 -0.04425 -1.21269 D4 0.83587 0.00336 0.00074 0.03270 0.03388 0.86975 D5 -1.22858 0.00519 0.00446 0.02530 0.02977 -1.19881 D6 2.92968 0.00892 0.01523 0.01869 0.03636 2.96605 D7 -1.55844 -0.00107 0.00853 0.06137 0.06558 -1.49286 D8 2.66030 0.00077 0.01225 0.05397 0.06147 2.72177 D9 0.53537 0.00449 0.02303 0.04736 0.06806 0.60344 D10 -3.07508 0.04576 0.06844 0.12804 0.19167 -2.88341 D11 -0.83403 0.03746 0.04681 0.10720 0.15597 -0.67807 D12 1.20790 0.05658 0.05267 0.15976 0.21025 1.41815 D13 2.85779 0.00224 -0.01433 0.01368 0.00303 2.86082 D14 -0.10624 0.01067 -0.05443 0.07072 0.02057 -0.08567 D15 -1.59784 0.01037 -0.01355 0.00798 -0.00933 -1.60717 D16 1.72132 0.01880 -0.05365 0.06502 0.00821 1.72953 D17 0.43154 0.00939 0.00775 0.01530 0.02219 0.45373 D18 -2.53249 0.01782 -0.03235 0.07234 0.03974 -2.49276 D19 2.67221 0.00327 0.00092 -0.00476 -0.00423 2.66798 D20 -0.75217 -0.00306 0.03026 -0.12442 -0.09372 -0.84589 D21 -1.45968 0.00622 -0.00247 0.02332 0.02021 -1.43947 D22 1.39913 -0.00011 0.02687 -0.09635 -0.06928 1.32985 D23 0.59047 -0.00289 -0.00095 -0.00761 -0.00733 0.58314 D24 -2.83392 -0.00923 0.02839 -0.12727 -0.09682 -2.93074 D25 -1.98654 0.05370 0.02412 0.12813 0.16475 -1.82178 D26 2.42900 0.02963 0.02186 0.12640 0.15021 2.57921 D27 0.15430 0.04883 0.04008 0.15504 0.19348 0.34778 D28 -2.91534 0.00333 -0.02316 0.08171 0.05819 -2.85714 D29 0.40198 0.00334 -0.04488 0.10166 0.05735 0.45933 D30 -0.06341 -0.00381 0.00693 -0.04228 -0.03541 -0.09881 D31 -3.02928 -0.00380 -0.01480 -0.02233 -0.03625 -3.06553 D32 0.18251 -0.00126 0.00195 -0.02653 -0.02489 0.15762 D33 -2.81572 -0.00346 -0.00662 0.01404 0.00739 -2.80833 D34 -3.13268 -0.00192 0.02361 -0.04815 -0.02561 3.12489 D35 0.15228 -0.00412 0.01505 -0.00758 0.00667 0.15895 D36 2.98587 -0.00316 0.02754 -0.03736 -0.01075 2.97512 D37 0.02727 0.00560 -0.01381 0.02098 0.00673 0.03401 D38 -0.30197 -0.00020 0.03612 -0.07642 -0.04124 -0.34320 D39 3.02263 0.00857 -0.00523 -0.01808 -0.02375 2.99887 D40 -1.30778 0.04942 0.06060 0.01333 0.07546 -1.23232 D41 1.86693 0.04999 0.02509 0.08010 0.10634 1.97327 D42 0.18643 0.00450 0.01731 -0.00655 0.00819 0.19462 D43 -2.92205 0.00507 -0.01820 0.06022 0.03907 -2.88298 D44 2.98803 0.00807 0.01107 0.04052 0.05496 3.04299 D45 -0.12044 0.00865 -0.02444 0.10730 0.08584 -0.03460 D46 1.08287 0.03239 0.01750 -0.04651 -0.04396 1.03891 D47 -0.12166 -0.00467 -0.02188 0.04155 0.02380 -0.09787 D48 -2.94576 0.00187 -0.00858 -0.02544 -0.03416 -2.97992 D49 -0.18178 0.00347 -0.00281 -0.02745 -0.03019 -0.21198 D50 -2.95079 0.00399 -0.03432 0.08403 0.04869 -2.90210 D51 2.92111 0.00296 0.03830 -0.10572 -0.06639 2.85472 D52 0.15211 0.00347 0.00679 0.00576 0.01249 0.16460 D53 0.11985 -0.00773 -0.01213 0.05083 0.04007 0.15992 D54 -2.96973 -0.00099 -0.00211 0.03307 0.03012 -2.93961 D55 2.94251 -0.00909 0.01475 -0.05121 -0.03580 2.90671 D56 -0.14707 -0.00235 0.02477 -0.06897 -0.04575 -0.19282 D57 0.01411 0.00757 0.02215 -0.05861 -0.04122 -0.02711 D58 3.10879 0.00110 0.01296 -0.04299 -0.03265 3.07614 Item Value Threshold Converged? Maximum Force 0.072889 0.000450 NO RMS Force 0.021549 0.000300 NO Maximum Displacement 1.048632 0.001800 NO RMS Displacement 0.286140 0.001200 NO Predicted change in Energy=-6.415195D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.226119 -0.856363 -0.138942 2 6 0 1.257693 0.613407 -0.539745 3 1 0 1.443475 -0.756875 0.909409 4 1 0 1.909010 -1.545817 -0.612386 5 1 0 1.225117 0.794230 -1.613953 6 1 0 2.185881 1.042235 -0.189162 7 1 0 0.143647 2.377569 0.276761 8 1 0 -2.066608 1.395492 0.159708 9 1 0 -2.308562 -1.064511 -0.276727 10 1 0 -0.346125 -2.457313 -0.038251 11 6 0 0.036679 1.324569 0.080944 12 6 0 -1.199034 0.793205 -0.033256 13 6 0 -1.334517 -0.619400 -0.199328 14 6 0 -0.234748 -1.383966 -0.048341 15 6 0 1.824877 -1.301757 2.144423 16 6 0 0.315450 -0.993493 2.045653 17 6 0 0.210818 0.369158 2.054992 18 6 0 1.518647 0.954354 2.446875 19 8 0 2.455772 -0.065269 2.467901 20 1 0 -0.416404 -1.787278 2.045669 21 1 0 -0.658297 0.966844 2.201248 22 8 0 2.397748 -2.335934 2.259750 23 8 0 1.790317 2.077538 2.749333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523766 0.000000 3 H 1.075258 2.003056 0.000000 4 H 1.079740 2.256488 1.776236 0.000000 5 H 2.213621 1.089808 2.970010 2.635653 0.000000 6 H 2.127989 1.080895 2.234909 2.637004 1.736262 7 H 3.435531 2.240547 3.451744 4.393183 2.692832 8 H 4.000261 3.485952 4.185142 5.005294 3.787195 9 H 3.543484 3.950033 3.947067 4.258197 4.210699 10 H 2.246137 3.500435 2.644280 2.499218 3.940073 11 C 2.493909 1.543334 2.645343 3.496491 2.136896 12 C 2.934895 2.514829 3.205342 3.932729 2.893979 13 C 2.572285 2.890544 2.994233 3.398431 3.248268 14 C 1.555862 2.541329 2.031492 2.222621 3.053995 15 C 2.402216 3.345790 1.402720 2.768870 4.344913 16 C 2.370776 3.186570 1.618481 3.147963 4.173268 17 C 2.710366 2.808605 2.024785 3.696741 3.830229 18 C 3.170286 3.017323 2.301686 3.970179 4.074571 19 O 2.988897 3.307859 1.982918 3.461090 4.349114 20 H 2.887388 3.905157 2.410802 3.539931 4.769865 21 H 3.514483 3.362882 3.009568 4.563011 4.258263 22 O 3.052142 4.223211 2.286370 3.018661 5.116500 23 O 4.155505 3.639423 3.396986 4.944082 4.583078 6 7 8 9 10 6 H 0.000000 7 H 2.484134 0.000000 8 H 4.281373 2.421447 0.000000 9 H 4.964480 4.262346 2.510105 0.000000 10 H 4.322113 4.869825 4.224139 2.418249 0.000000 11 C 2.184431 1.076381 2.105956 3.366866 3.803075 12 C 3.397642 2.099789 1.073624 2.177484 3.360557 13 C 3.892856 3.375420 2.173627 1.073722 2.093033 14 C 3.430120 3.794473 3.335323 2.110668 1.079157 15 C 3.327197 4.455574 5.133995 4.796204 3.288256 16 C 3.554869 3.810847 3.865002 3.504845 2.631180 17 C 3.064332 2.683343 3.135623 3.720161 3.561010 18 C 2.720591 2.936930 4.275487 5.112861 4.614401 19 O 2.891261 4.014284 5.283323 5.588412 4.455704 20 H 4.446627 4.559457 4.050931 3.081587 2.190115 21 H 3.716058 2.517322 2.516936 3.604183 4.103371 22 O 4.177809 5.588410 6.185805 5.495415 3.581114 23 O 3.140553 2.985825 4.695446 5.985843 5.735842 11 12 13 14 15 11 C 0.000000 12 C 1.349954 0.000000 13 C 2.395360 1.428772 0.000000 14 C 2.725170 2.381207 1.347905 0.000000 15 C 3.788560 4.274949 3.992562 3.009490 0.000000 16 C 3.051427 3.131744 2.811099 2.200000 1.543746 17 C 2.200000 2.555050 2.906418 2.774164 2.324897 18 C 2.816188 3.682772 4.197575 3.842946 2.296800 19 O 3.671679 4.511139 4.667704 3.912714 1.425331 20 H 3.707967 3.404898 2.692003 2.140219 2.295392 21 H 2.259789 2.305549 2.955708 3.281212 3.363916 22 O 4.870434 5.290201 4.787834 3.628162 1.187857 23 O 3.280626 4.281184 5.072737 4.889773 3.433183 16 17 18 19 20 16 C 0.000000 17 C 1.366695 0.000000 18 C 2.324385 1.485410 0.000000 19 O 2.370837 2.323584 1.385019 0.000000 20 H 1.079679 2.245821 3.379635 3.375350 0.000000 21 H 2.194382 1.064884 2.190792 3.291471 2.769098 22 O 2.486754 3.484554 3.410840 2.280924 2.875118 23 O 3.478739 2.428062 1.194499 2.261339 4.505726 21 22 23 21 H 0.000000 22 O 4.500130 0.000000 23 O 2.744038 4.481897 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.526029 -0.964337 1.108266 2 6 0 0.940008 0.415539 1.604680 3 1 0 -0.344894 -0.691996 0.539492 4 1 0 0.293243 -1.734696 1.828124 5 1 0 1.727441 0.412136 2.358086 6 1 0 0.081851 0.882978 2.066634 7 1 0 1.358167 2.309835 0.483595 8 1 0 2.908272 1.356920 -1.114070 9 1 0 3.117762 -1.137360 -1.301976 10 1 0 1.403771 -2.500187 -0.275882 11 6 0 1.456502 1.240690 0.407083 12 6 0 2.358849 0.717106 -0.449659 13 6 0 2.418073 -0.700905 -0.614356 14 6 0 1.447237 -1.445966 -0.049367 15 6 0 -1.531656 -1.025550 -0.129807 16 6 0 -0.354358 -0.714853 -1.078799 17 6 0 -0.139219 0.631131 -0.979319 18 6 0 -1.279650 1.253701 -0.259413 19 8 0 -2.072022 0.237827 0.248943 20 1 0 0.081458 -1.485569 -1.696673 21 1 0 0.443185 1.258517 -1.612699 22 8 0 -2.131420 -2.034066 0.055076 23 8 0 -1.561702 2.407500 -0.132830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2669245 0.9008220 0.6734292 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 832.8566233535 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= 3.13D-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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990780 -0.015181 0.004071 0.134569 Ang= -15.57 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) = -605.467924692 A.U. after 17 cycles NFock= 17 Conv=0.66D-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 -0.005153146 0.018236876 -0.014204446 2 6 -0.003748631 0.002681038 -0.010507105 3 1 0.031074624 0.000262158 -0.106237265 4 1 -0.001616615 0.005215383 -0.008014440 5 1 -0.002292793 -0.003911717 0.001033820 6 1 0.000134946 0.002831124 0.001305523 7 1 0.001185869 -0.002411349 0.003816379 8 1 -0.000387762 -0.000655566 -0.000980027 9 1 0.001259721 0.000437912 0.002087307 10 1 0.001693015 0.002672079 -0.002823610 11 6 0.006497221 0.003046536 -0.024468439 12 6 -0.002402867 -0.006371009 -0.019279998 13 6 0.005738156 0.010706517 -0.003513934 14 6 0.006735476 -0.018502839 -0.027457434 15 6 -0.009571591 -0.007863186 0.088373277 16 6 -0.024311499 0.009942772 0.047449680 17 6 -0.012198757 -0.008194507 0.057891628 18 6 -0.001750823 0.006375090 0.009829786 19 8 -0.007092646 -0.011063768 -0.016448683 20 1 0.009521613 0.014206396 0.022272707 21 1 0.006048035 -0.009115529 0.013645328 22 8 0.001204678 -0.004908813 -0.009050500 23 8 -0.000566226 -0.003615596 -0.004719554 ------------------------------------------------------------------- Cartesian Forces: Max 0.106237265 RMS 0.021461284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.081703549 RMS 0.016906062 Search for a local minimum. Step number 5 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.47D-02 DEPred=-6.42D-02 R= 3.85D-01 Trust test= 3.85D-01 RLast= 6.72D-01 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00492 0.00806 0.01092 0.01284 0.01432 Eigenvalues --- 0.01529 0.01835 0.01983 0.02071 0.02083 Eigenvalues --- 0.02294 0.02418 0.02779 0.03432 0.03794 Eigenvalues --- 0.04861 0.05352 0.05782 0.08208 0.08926 Eigenvalues --- 0.09440 0.10498 0.12838 0.14237 0.14941 Eigenvalues --- 0.15474 0.15725 0.15836 0.15876 0.15948 Eigenvalues --- 0.19308 0.20822 0.21390 0.22838 0.23866 Eigenvalues --- 0.24879 0.25078 0.28487 0.29690 0.30571 Eigenvalues --- 0.31022 0.31424 0.33294 0.33933 0.34107 Eigenvalues --- 0.34205 0.35044 0.35062 0.35072 0.35077 Eigenvalues --- 0.35312 0.38539 0.39704 0.44182 0.46540 Eigenvalues --- 0.49269 0.53493 0.56485 0.74542 1.05758 Eigenvalues --- 1.061841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.17308717D-02 EMin= 4.91621300D-03 Quartic linear search produced a step of -0.33466. Iteration 1 RMS(Cart)= 0.15754493 RMS(Int)= 0.01128856 Iteration 2 RMS(Cart)= 0.02964878 RMS(Int)= 0.00306444 Iteration 3 RMS(Cart)= 0.00053261 RMS(Int)= 0.00304743 Iteration 4 RMS(Cart)= 0.00000272 RMS(Int)= 0.00304743 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00304743 Iteration 1 RMS(Cart)= 0.00138246 RMS(Int)= 0.00022823 Iteration 2 RMS(Cart)= 0.00013772 RMS(Int)= 0.00023835 Iteration 3 RMS(Cart)= 0.00001384 RMS(Int)= 0.00024044 Iteration 4 RMS(Cart)= 0.00000139 RMS(Int)= 0.00024066 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00024068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87950 -0.01646 -0.03257 0.05408 0.02218 2.90168 R2 2.03194 -0.02992 -0.03811 0.00342 -0.04129 1.99065 R3 2.04041 -0.00084 -0.00207 0.00180 -0.00027 2.04014 R4 2.94015 -0.02896 -0.03711 -0.01188 -0.04914 2.89101 R5 2.05944 -0.00160 -0.00321 0.00216 -0.00105 2.05839 R6 2.04260 0.00166 -0.00219 0.00548 0.00329 2.04589 R7 2.91648 -0.00854 0.00484 -0.04120 -0.03694 2.87954 R8 2.65076 0.05758 0.00795 0.14208 0.14482 2.79558 R9 2.03407 -0.00155 -0.00388 0.00493 0.00105 2.03512 R10 2.02886 -0.00023 -0.00458 0.00865 0.00407 2.03293 R11 2.02904 -0.00147 -0.00464 0.00635 0.00172 2.03076 R12 2.03931 -0.00286 -0.00667 0.00896 0.00229 2.04160 R13 2.55104 -0.00048 -0.00977 0.01744 0.00794 2.55899 R14 4.15740 0.05433 0.00000 0.00000 0.00000 4.15740 R15 2.69999 -0.01501 -0.02320 0.03805 0.01535 2.71534 R16 2.54717 -0.00490 -0.00781 0.02273 0.01516 2.56233 R17 4.15740 0.08170 0.00000 0.00000 0.00000 4.15740 R18 2.91726 0.04201 0.04345 0.01430 0.05633 2.97359 R19 2.69349 -0.01230 0.02309 -0.07428 -0.05251 2.64098 R20 2.24472 0.00398 0.00571 -0.01112 -0.00541 2.23931 R21 2.58268 0.00356 0.01628 -0.04275 -0.02703 2.55565 R22 2.04030 -0.01690 -0.03757 0.03438 -0.00318 2.03711 R23 2.80702 0.00179 0.01027 -0.00173 0.01035 2.81737 R24 2.01234 -0.00818 -0.01800 0.02587 0.00786 2.02020 R25 2.61731 0.00898 0.00447 0.02187 0.02702 2.64432 R26 2.25728 -0.00472 -0.00337 0.00248 -0.00089 2.25639 A1 1.73454 0.00214 0.01961 0.01565 0.04359 1.77814 A2 2.07999 -0.00394 -0.00631 -0.00114 -0.01309 2.06690 A3 1.94106 0.02017 0.01349 0.03610 0.04691 1.98798 A4 1.93771 0.01887 0.01204 0.07316 0.08327 2.02098 A5 1.73595 -0.03677 -0.04503 -0.18414 -0.23732 1.49863 A6 1.98542 -0.00533 0.00092 0.02640 0.03204 2.01746 A7 2.00280 0.00122 -0.00297 -0.00764 -0.01066 1.99214 A8 1.89142 0.00727 0.00474 0.01162 0.01634 1.90776 A9 1.89894 -0.01706 -0.01859 0.02281 0.00361 1.90255 A10 1.85411 -0.00127 -0.00223 0.01236 0.01036 1.86447 A11 1.87163 0.01191 0.01119 0.00672 0.01775 1.88938 A12 1.94564 -0.00175 0.00869 -0.04936 -0.03968 1.90595 A13 2.64128 0.01981 0.00337 0.14799 0.13949 2.78077 A14 2.03234 -0.00519 -0.00834 0.00409 -0.00279 2.02955 A15 2.10459 0.00478 0.02784 -0.05762 -0.03185 2.07274 A16 2.08452 -0.00040 -0.01004 0.02719 0.01829 2.10281 A17 2.09865 0.00217 0.00607 -0.00973 -0.00375 2.09489 A18 2.09313 -0.00093 0.00111 -0.00048 0.00053 2.09366 A19 2.07807 -0.00261 -0.00723 -0.00124 -0.01070 2.06737 A20 2.09932 0.00071 0.00367 -0.01159 -0.00713 2.09219 A21 2.10959 0.00145 0.01088 -0.02913 -0.01772 2.09187 A22 2.06056 -0.00276 -0.01312 0.03646 0.02210 2.08266 A23 2.02054 0.00058 -0.01114 0.02475 0.01354 2.03407 A24 2.17392 -0.00551 0.02002 -0.07179 -0.05554 2.11838 A25 2.07260 0.00381 -0.00777 0.02937 0.02088 2.09349 A26 1.15955 0.06133 0.01720 0.19074 0.20076 1.36030 A27 1.55398 -0.01696 0.01622 -0.15299 -0.13702 1.41696 A28 2.15892 -0.03315 -0.01571 -0.06745 -0.08058 2.07835 A29 1.84843 -0.01042 0.00373 -0.01367 -0.00525 1.84318 A30 2.28051 -0.00136 -0.01612 -0.02331 -0.03821 2.24229 A31 2.11738 0.00911 0.00724 0.04686 0.04951 2.16689 A32 1.84784 0.00162 -0.01750 0.05237 0.02953 1.87737 A33 2.11293 0.00042 0.01121 -0.03086 -0.02138 2.09155 A34 2.32011 -0.00314 0.00685 -0.03137 -0.02660 2.29351 A35 1.90413 -0.00293 0.01411 -0.04380 -0.02938 1.87475 A36 2.24341 0.00018 0.00432 -0.00608 -0.00178 2.24163 A37 2.05018 0.00118 -0.00850 0.02793 0.01984 2.07002 A38 1.88568 0.00444 0.00434 0.02335 0.02776 1.91344 A39 2.26203 -0.00268 0.00053 -0.02333 -0.02297 2.23906 A40 2.13471 -0.00216 -0.00500 -0.00115 -0.00643 2.12828 A41 1.91315 0.00897 -0.00320 0.00196 -0.00521 1.90794 D1 2.97419 0.02337 0.01564 0.10625 0.12593 3.10013 D2 0.90564 0.01908 0.01701 0.08719 0.10802 1.01365 D3 -1.21269 0.02701 0.01481 0.12649 0.14427 -1.06842 D4 0.86975 0.00008 -0.01134 0.00310 -0.00848 0.86126 D5 -1.19881 -0.00421 -0.00996 -0.01596 -0.02640 -1.22521 D6 2.96605 0.00372 -0.01217 0.02333 0.00985 2.97589 D7 -1.49286 -0.01095 -0.02195 -0.08076 -0.10676 -1.59962 D8 2.72177 -0.01523 -0.02057 -0.09981 -0.12468 2.59709 D9 0.60344 -0.00731 -0.02278 -0.06052 -0.08843 0.51501 D10 -2.88341 -0.01796 -0.06414 -0.14736 -0.21113 -3.09454 D11 -0.67807 -0.01211 -0.05220 -0.10363 -0.14869 -0.82676 D12 1.41815 -0.03028 -0.07036 -0.14249 -0.21174 1.20641 D13 2.86082 0.00443 -0.00101 0.06209 0.06208 2.92290 D14 -0.08567 0.01064 -0.00689 0.16357 0.15709 0.07142 D15 -1.60717 -0.00403 0.00312 0.00777 0.01263 -1.59454 D16 1.72953 0.00218 -0.00275 0.10925 0.10764 1.83717 D17 0.45373 -0.00579 -0.00743 -0.00354 -0.01172 0.44201 D18 -2.49276 0.00042 -0.01330 0.09794 0.08329 -2.40946 D19 2.66798 0.00079 0.00142 0.01426 0.01579 2.68377 D20 -0.84589 -0.00174 0.03136 -0.05541 -0.02365 -0.86954 D21 -1.43947 -0.00068 -0.00676 0.02312 0.01626 -1.42320 D22 1.32985 -0.00321 0.02318 -0.04654 -0.02317 1.30668 D23 0.58314 0.00386 0.00245 0.01546 0.01743 0.60057 D24 -2.93074 0.00132 0.03240 -0.05420 -0.02200 -2.95274 D25 -1.82178 -0.02302 -0.05514 0.06701 0.01436 -1.80742 D26 2.57921 -0.00971 -0.05027 0.04130 0.00896 2.58817 D27 0.34778 0.00902 -0.06475 0.14108 0.07058 0.41836 D28 -2.85714 0.00538 -0.01947 0.06414 0.04478 -2.81236 D29 0.45933 0.01438 -0.01919 0.13856 0.11870 0.57802 D30 -0.09881 0.00181 0.01185 -0.01316 -0.00138 -0.10019 D31 -3.06553 0.01082 0.01213 0.06126 0.07254 -2.99299 D32 0.15762 0.00108 0.00833 -0.01066 -0.00204 0.15558 D33 -2.80833 0.00471 -0.00247 0.01925 0.01651 -2.79182 D34 3.12489 -0.00758 0.00857 -0.08579 -0.07634 3.04856 D35 0.15895 -0.00395 -0.00223 -0.05587 -0.05779 0.10116 D36 2.97512 -0.00479 0.00360 -0.06794 -0.06369 2.91143 D37 0.03401 0.00197 -0.00225 0.03727 0.03565 0.06965 D38 -0.34320 -0.00852 0.01380 -0.09614 -0.08112 -0.42432 D39 2.99887 -0.00176 0.00795 0.00906 0.01821 3.01709 D40 -1.23232 -0.00957 -0.02525 0.02333 -0.00478 -1.23710 D41 1.97327 0.00586 -0.03559 0.16078 0.12464 2.09791 D42 0.19462 -0.00244 -0.00274 -0.07844 -0.08516 0.10945 D43 -2.88298 0.01299 -0.01307 0.05900 0.04426 -2.83872 D44 3.04299 -0.01155 -0.01839 -0.03143 -0.05139 2.99161 D45 -0.03460 0.00388 -0.02873 0.10601 0.07803 0.04343 D46 1.03891 0.05557 0.01471 0.20723 0.21593 1.25483 D47 -0.09787 -0.00497 -0.00796 0.05402 0.04787 -0.04999 D48 -2.97992 0.00481 0.01143 0.02557 0.03348 -2.94644 D49 -0.21198 0.00900 0.01010 0.08221 0.09297 -0.11901 D50 -2.90210 0.01276 -0.01629 0.13141 0.11608 -2.78601 D51 2.85472 -0.00883 0.02222 -0.07792 -0.05632 2.79840 D52 0.16460 -0.00507 -0.00418 -0.02872 -0.03320 0.13140 D53 0.15992 -0.01190 -0.01341 -0.05480 -0.06674 0.09318 D54 -2.93961 -0.00102 -0.01008 -0.02405 -0.03455 -2.97417 D55 2.90671 -0.01533 0.01198 -0.10514 -0.09189 2.81482 D56 -0.19282 -0.00445 0.01531 -0.07440 -0.05970 -0.25252 D57 -0.02711 0.01100 0.01379 -0.00430 0.00713 -0.01998 D58 3.07614 0.00105 0.01093 -0.03303 -0.02320 3.05294 Item Value Threshold Converged? Maximum Force 0.049347 0.000450 NO RMS Force 0.014343 0.000300 NO Maximum Displacement 0.531913 0.001800 NO RMS Displacement 0.166623 0.001200 NO Predicted change in Energy=-7.215580D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.327135 -0.815976 -0.281147 2 6 0 1.302077 0.687670 -0.591296 3 1 0 1.453737 -0.819608 0.764620 4 1 0 2.005209 -1.444441 -0.838620 5 1 0 1.217150 0.922490 -1.651543 6 1 0 2.221648 1.140420 -0.242716 7 1 0 0.218903 2.370301 0.373386 8 1 0 -1.982989 1.325258 0.246842 9 1 0 -2.141324 -1.154570 -0.131639 10 1 0 -0.117107 -2.493383 0.010997 11 6 0 0.123301 1.324550 0.134515 12 6 0 -1.100034 0.756514 0.013988 13 6 0 -1.181332 -0.671738 -0.120741 14 6 0 -0.053209 -1.415026 -0.005005 15 6 0 1.639979 -1.346260 2.134456 16 6 0 0.117030 -0.950427 2.138629 17 6 0 0.046308 0.400081 2.129366 18 6 0 1.434284 0.920691 2.288211 19 8 0 2.341078 -0.144891 2.269752 20 1 0 -0.632053 -1.702362 2.327145 21 1 0 -0.771031 1.024760 2.420213 22 8 0 2.123434 -2.418519 2.278482 23 8 0 1.784761 2.045089 2.484682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535504 0.000000 3 H 1.053408 2.033076 0.000000 4 H 1.079597 2.258641 1.806907 0.000000 5 H 2.216381 1.089255 2.988097 2.623784 0.000000 6 H 2.151538 1.082636 2.333693 2.661475 1.743933 7 H 3.436416 2.221514 3.442877 4.383161 2.681975 8 H 3.977509 3.449733 4.084071 4.975458 3.742589 9 H 3.488152 3.932194 3.720208 4.216347 4.231269 10 H 2.232684 3.534960 2.415993 2.515224 4.026471 11 C 2.490751 1.523788 2.600866 3.486528 2.132642 12 C 2.907056 2.478154 3.093438 3.900471 2.858475 13 C 2.517725 2.869971 2.783760 3.356555 3.261538 14 C 1.529858 2.569411 1.793804 2.221005 3.128719 15 C 2.492832 3.417715 1.479358 2.997034 4.433937 16 C 2.708827 3.397086 1.921406 3.559955 4.368465 17 C 2.988291 3.010260 2.308903 4.006057 3.992374 18 C 3.103078 2.891944 2.313083 3.961928 3.945733 19 O 2.825866 3.155674 1.872976 3.385796 4.216523 20 H 3.380426 4.239153 2.751593 4.128406 5.112666 21 H 3.884321 3.671593 3.330507 4.942110 4.532386 22 O 3.123129 4.307977 2.301475 3.267893 5.237250 23 O 4.005611 3.396647 3.357780 4.823873 4.323282 6 7 8 9 10 6 H 0.000000 7 H 2.429646 0.000000 8 H 4.237075 2.440585 0.000000 9 H 4.931008 4.272053 2.513536 0.000000 10 H 4.328819 4.888727 4.256661 2.431095 0.000000 11 C 2.139922 1.076938 2.109283 3.368293 3.827488 12 C 3.353632 2.114964 1.075779 2.181223 3.395288 13 C 3.857339 3.385088 2.183063 1.074630 2.113841 14 C 3.429546 3.813912 3.361047 2.108103 1.080367 15 C 3.488963 4.351282 4.881188 4.412504 2.985351 16 C 3.804190 3.762140 3.628730 3.208731 2.638627 17 C 3.302571 2.644811 2.918543 3.509247 3.589753 18 C 2.659664 2.691668 4.001077 4.790340 4.387302 19 O 2.824673 3.798161 4.995104 5.184405 4.081674 20 H 4.777991 4.596508 3.913972 2.936596 2.501085 21 H 4.007580 2.641960 2.506528 3.624793 4.313846 22 O 4.362582 5.494491 5.916598 5.059092 3.188591 23 O 2.906544 2.648631 4.440949 5.700623 5.507627 11 12 13 14 15 11 C 0.000000 12 C 1.354157 0.000000 13 C 2.398414 1.436894 0.000000 14 C 2.748799 2.410765 1.355926 0.000000 15 C 3.665147 4.052865 3.674329 2.729269 0.000000 16 C 3.031836 2.984793 2.620719 2.200000 1.573555 17 C 2.200000 2.432276 2.778287 2.803579 2.364217 18 C 2.553465 3.409078 3.896194 3.595421 2.281451 19 O 3.411309 4.212155 4.289452 3.538414 1.397545 20 H 3.813185 3.408192 2.712202 2.420030 2.307828 21 H 2.472675 2.443383 3.082677 3.514186 3.393577 22 O 4.754754 5.059596 4.441733 3.310451 1.184994 23 O 2.966970 4.010835 4.792399 4.642098 3.412458 16 17 18 19 20 16 C 0.000000 17 C 1.352391 0.000000 18 C 2.293167 1.490887 0.000000 19 O 2.369065 2.362768 1.399315 0.000000 20 H 1.077993 2.218008 3.339412 3.356861 0.000000 21 H 2.183874 1.069045 2.211712 3.328054 2.732246 22 O 2.490082 3.504453 3.409596 2.284038 2.847447 23 O 3.445896 2.419612 1.194029 2.269735 4.461973 21 22 23 21 H 0.000000 22 O 4.500465 0.000000 23 O 2.752690 4.481184 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457382 -0.897824 1.328400 2 6 0 1.057097 0.490060 1.596528 3 1 0 -0.361438 -0.664116 0.708253 4 1 0 0.240747 -1.535739 2.172001 5 1 0 1.914323 0.482693 2.268530 6 1 0 0.306249 1.122280 2.053282 7 1 0 1.516154 2.182207 0.232331 8 1 0 2.827163 0.855644 -1.341817 9 1 0 2.595828 -1.647157 -1.323534 10 1 0 0.813194 -2.649682 -0.009235 11 6 0 1.493491 1.106275 0.272983 12 6 0 2.260127 0.370839 -0.566746 13 6 0 2.061896 -1.051781 -0.605708 14 6 0 1.043697 -1.600092 0.102220 15 6 0 -1.574545 -0.860888 -0.115247 16 6 0 -0.460135 -0.675411 -1.210584 17 6 0 -0.077940 0.621661 -1.188439 18 6 0 -0.993353 1.340738 -0.256940 19 8 0 -1.847429 0.422996 0.364658 20 1 0 -0.272811 -1.461849 -1.923672 21 1 0 0.418047 1.181456 -1.952301 22 8 0 -2.260299 -1.806084 0.086142 23 8 0 -1.092742 2.517188 -0.078631 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2096308 0.9833043 0.7407197 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 841.8908763681 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= 2.84D-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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997460 0.025154 -0.016055 0.064681 Ang= 8.17 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) = -605.500335972 A.U. after 17 cycles NFock= 17 Conv=0.36D-08 -V/T= 2.0012 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 -0.028053984 0.009346779 0.016521120 2 6 0.003919054 -0.003820225 0.000108173 3 1 0.054017893 0.008670880 -0.054445070 4 1 -0.002179515 0.003379862 0.001836498 5 1 -0.002801814 -0.002728982 0.002205571 6 1 0.002290684 -0.002564675 -0.001167926 7 1 -0.000735551 -0.003559946 0.002733264 8 1 0.000142036 -0.002943769 -0.001710121 9 1 0.000022886 0.002575723 0.004525762 10 1 0.000751086 0.004738709 0.001777654 11 6 -0.008842335 0.006523202 -0.024860976 12 6 -0.010473478 -0.026200340 -0.016547885 13 6 -0.010538090 0.017093218 -0.018967236 14 6 -0.025619276 -0.007223859 -0.051845320 15 6 -0.038601799 0.002801695 0.074558252 16 6 0.015339096 -0.023383036 -0.000102949 17 6 0.028007305 0.002806719 0.039238311 18 6 -0.000430296 0.010996875 0.027323748 19 8 -0.003142863 0.006587413 0.001129878 20 1 0.008429111 0.011489776 0.007701049 21 1 0.005674463 -0.004261729 0.001549110 22 8 0.008186602 -0.008391231 -0.006617133 23 8 0.004638786 -0.001933058 -0.004943772 ------------------------------------------------------------------- Cartesian Forces: Max 0.074558252 RMS 0.018989164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.056144108 RMS 0.016324474 Search for a local minimum. Step number 6 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.24D-02 DEPred=-7.22D-02 R= 4.49D-01 Trust test= 4.49D-01 RLast= 7.92D-01 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00568 0.00787 0.01108 0.01305 0.01466 Eigenvalues --- 0.01535 0.01977 0.02008 0.02078 0.02128 Eigenvalues --- 0.02380 0.02589 0.02817 0.03185 0.03982 Eigenvalues --- 0.04798 0.05472 0.08387 0.08974 0.09017 Eigenvalues --- 0.09748 0.11137 0.11770 0.13922 0.14613 Eigenvalues --- 0.15234 0.15433 0.15556 0.15782 0.16435 Eigenvalues --- 0.19106 0.19489 0.20823 0.22519 0.23037 Eigenvalues --- 0.24299 0.24934 0.28525 0.29448 0.30064 Eigenvalues --- 0.31203 0.31351 0.33169 0.33300 0.34100 Eigenvalues --- 0.34196 0.34695 0.35058 0.35064 0.35073 Eigenvalues --- 0.35087 0.35353 0.42897 0.44285 0.47561 Eigenvalues --- 0.52781 0.55859 0.69855 0.77588 1.05706 Eigenvalues --- 1.062241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.55344483D-02 EMin= 5.68337673D-03 Quartic linear search produced a step of -0.24937. Iteration 1 RMS(Cart)= 0.11833302 RMS(Int)= 0.00517495 Iteration 2 RMS(Cart)= 0.00743523 RMS(Int)= 0.00139504 Iteration 3 RMS(Cart)= 0.00003019 RMS(Int)= 0.00139457 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00139457 Iteration 1 RMS(Cart)= 0.00061185 RMS(Int)= 0.00009532 Iteration 2 RMS(Cart)= 0.00005993 RMS(Int)= 0.00009958 Iteration 3 RMS(Cart)= 0.00000610 RMS(Int)= 0.00010048 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00010058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90168 -0.01378 -0.00553 -0.05784 -0.06374 2.83795 R2 1.99065 0.00612 0.01030 -0.06602 -0.05388 1.93677 R3 2.04014 -0.00428 0.00007 -0.01187 -0.01180 2.02834 R4 2.89101 0.02597 0.01225 -0.01718 -0.00465 2.88637 R5 2.05839 -0.00252 0.00026 -0.01083 -0.01057 2.04782 R6 2.04589 0.00050 -0.00082 -0.00324 -0.00406 2.04183 R7 2.87954 0.01414 0.00921 0.01058 0.01993 2.89948 R8 2.79558 0.05021 -0.03611 0.22963 0.19483 2.99041 R9 2.03512 -0.00292 -0.00026 -0.01063 -0.01089 2.02423 R10 2.03293 -0.00204 -0.00102 -0.00823 -0.00924 2.02368 R11 2.03076 -0.00122 -0.00043 -0.00844 -0.00887 2.02188 R12 2.04160 -0.00475 -0.00057 -0.01584 -0.01641 2.02519 R13 2.55899 0.01053 -0.00198 0.00373 0.00185 2.56084 R14 4.15740 0.03757 0.00000 0.00000 0.00000 4.15740 R15 2.71534 -0.03583 -0.00383 -0.08375 -0.08776 2.62758 R16 2.56233 -0.00124 -0.00378 -0.00150 -0.00563 2.55670 R17 4.15740 0.05614 0.00000 0.00000 0.00000 4.15740 R18 2.97359 -0.03322 -0.01405 0.04113 0.02758 3.00116 R19 2.64098 0.01133 0.01309 0.01488 0.02802 2.66899 R20 2.23931 0.01013 0.00135 0.00910 0.01045 2.24976 R21 2.55565 0.02798 0.00674 0.04699 0.05449 2.61014 R22 2.03711 -0.01253 0.00079 -0.07618 -0.07539 1.96172 R23 2.81737 -0.01046 -0.00258 0.00483 0.00180 2.81917 R24 2.02020 -0.00641 -0.00196 -0.03120 -0.03316 1.98704 R25 2.64432 -0.01914 -0.00674 -0.00095 -0.00814 2.63618 R26 2.25639 -0.00127 0.00022 -0.00667 -0.00645 2.24994 A1 1.77814 0.00076 -0.01087 0.04563 0.03133 1.80947 A2 2.06690 0.01488 0.00326 0.00067 0.00541 2.07231 A3 1.98798 -0.01530 -0.01170 -0.00492 -0.01658 1.97139 A4 2.02098 -0.02110 -0.02076 -0.00479 -0.02430 1.99668 A5 1.49863 0.03104 0.05918 -0.02320 0.03921 1.53784 A6 2.01746 -0.00752 -0.00799 -0.01153 -0.02127 1.99619 A7 1.99214 0.00562 0.00266 0.00340 0.00602 1.99815 A8 1.90776 -0.00671 -0.00408 0.00642 0.00259 1.91035 A9 1.90255 -0.00370 -0.00090 -0.04641 -0.04755 1.85500 A10 1.86447 0.00089 -0.00258 0.00656 0.00373 1.86820 A11 1.88938 -0.00933 -0.00443 0.00371 -0.00116 1.88822 A12 1.90595 0.01405 0.00990 0.02928 0.03925 1.94520 A13 2.78077 -0.03369 -0.03479 0.06097 0.03319 2.81396 A14 2.02955 0.00017 0.00069 -0.01606 -0.01573 2.01382 A15 2.07274 0.00242 0.00794 0.00965 0.01706 2.08980 A16 2.10281 -0.00494 -0.00456 -0.01955 -0.02446 2.07834 A17 2.09489 0.00129 0.00094 0.01508 0.01591 2.11080 A18 2.09366 -0.00397 -0.00013 -0.00291 -0.00308 2.09058 A19 2.06737 0.00216 0.00267 -0.02226 -0.01921 2.04816 A20 2.09219 0.00067 0.00178 0.00252 0.00390 2.09609 A21 2.09187 0.00600 0.00442 0.01722 0.02138 2.11325 A22 2.08266 -0.00748 -0.00551 -0.02926 -0.03549 2.04717 A23 2.03407 -0.00752 -0.00338 -0.02116 -0.02489 2.00918 A24 2.11838 0.01495 0.01385 0.02194 0.03697 2.15535 A25 2.09349 -0.00868 -0.00521 -0.01468 -0.01964 2.07385 A26 1.36030 -0.04321 -0.05006 -0.03915 -0.08872 1.27158 A27 1.41696 0.04072 0.03417 0.06993 0.10382 1.52079 A28 2.07835 -0.00408 0.02009 -0.08493 -0.06476 2.01359 A29 1.84318 0.00207 0.00131 0.00939 0.01000 1.85319 A30 2.24229 0.01941 0.00953 0.00659 0.01263 2.25492 A31 2.16689 -0.01889 -0.01235 0.00322 -0.00777 2.15911 A32 1.87737 -0.01446 -0.00736 -0.03866 -0.04556 1.83181 A33 2.09155 0.01081 0.00533 0.02548 0.02834 2.11989 A34 2.29351 0.00080 0.00663 -0.01462 -0.00883 2.28468 A35 1.87475 0.01601 0.00733 0.03178 0.03932 1.91407 A36 2.24163 -0.00747 0.00044 -0.02593 -0.02594 2.21568 A37 2.07002 -0.01058 -0.00495 -0.02926 -0.03443 2.03559 A38 1.91344 -0.01869 -0.00692 -0.01551 -0.02354 1.88990 A39 2.23906 0.01544 0.00573 0.01998 0.02529 2.26435 A40 2.12828 0.00395 0.00160 -0.00055 0.00064 2.12892 A41 1.90794 0.01526 0.00130 0.01645 0.01759 1.92553 D1 3.10013 -0.01979 -0.03140 0.01980 -0.01280 3.08733 D2 1.01365 -0.01983 -0.02694 0.00460 -0.02346 0.99020 D3 -1.06842 -0.03071 -0.03598 -0.00712 -0.04417 -1.11259 D4 0.86126 -0.00266 0.00212 -0.01332 -0.01129 0.84997 D5 -1.22521 -0.00270 0.00658 -0.02852 -0.02195 -1.24716 D6 2.97589 -0.01358 -0.00246 -0.04024 -0.04266 2.93324 D7 -1.59962 0.01186 0.02662 0.01322 0.04083 -1.55880 D8 2.59709 0.01182 0.03109 -0.00198 0.03017 2.62726 D9 0.51501 0.00093 0.02205 -0.01370 0.00946 0.52447 D10 -3.09454 -0.03449 0.05265 -0.08923 -0.03604 -3.13059 D11 -0.82676 -0.02883 0.03708 -0.05481 -0.02059 -0.84735 D12 1.20641 -0.02500 0.05280 -0.08021 -0.02909 1.17732 D13 2.92290 -0.00344 -0.01548 0.01799 0.00256 2.92546 D14 0.07142 0.00293 -0.03917 0.07358 0.03423 0.10566 D15 -1.59454 0.01076 -0.00315 0.05769 0.05298 -1.54156 D16 1.83717 0.01713 -0.02684 0.11328 0.08465 1.92182 D17 0.44201 0.00143 0.00292 0.03889 0.04155 0.48356 D18 -2.40946 0.00780 -0.02077 0.09448 0.07322 -2.33624 D19 2.68377 -0.00318 -0.00394 -0.01320 -0.01773 2.66604 D20 -0.86954 -0.01026 0.00590 -0.08292 -0.07814 -0.94767 D21 -1.42320 -0.00463 -0.00406 -0.03628 -0.04023 -1.46343 D22 1.30668 -0.01172 0.00578 -0.10600 -0.10064 1.20604 D23 0.60057 -0.00115 -0.00435 -0.01075 -0.01465 0.58592 D24 -2.95274 -0.00824 0.00549 -0.08047 -0.07506 -3.02780 D25 -1.80742 -0.02320 -0.00358 0.03259 0.02243 -1.78500 D26 2.58817 -0.02423 -0.00224 0.03289 0.02675 2.61492 D27 0.41836 -0.02464 -0.01760 0.00577 -0.00682 0.41154 D28 -2.81236 0.00370 -0.01117 0.05011 0.03887 -2.77349 D29 0.57802 0.00656 -0.02960 0.09577 0.06647 0.64450 D30 -0.10019 -0.00236 0.00034 -0.02137 -0.02115 -0.12135 D31 -2.99299 0.00050 -0.01809 0.02430 0.00645 -2.98654 D32 0.15558 -0.00243 0.00051 -0.02417 -0.02390 0.13168 D33 -2.79182 0.00165 -0.00412 0.02941 0.02531 -2.76651 D34 3.04856 -0.00452 0.01904 -0.06716 -0.04835 3.00021 D35 0.10116 -0.00044 0.01441 -0.01359 0.00086 0.10202 D36 2.91143 -0.00231 0.01588 -0.02084 -0.00508 2.90635 D37 0.06965 0.00390 -0.00889 0.03737 0.02807 0.09772 D38 -0.42432 -0.00699 0.02023 -0.07606 -0.05686 -0.48119 D39 3.01709 -0.00078 -0.00454 -0.01785 -0.02371 2.99338 D40 -1.23710 -0.03759 0.00119 -0.11769 -0.11496 -1.35206 D41 2.09791 -0.02430 -0.03108 0.01257 -0.01739 2.08051 D42 0.10945 -0.00884 0.02124 -0.05821 -0.03520 0.07426 D43 -2.83872 0.00445 -0.01104 0.07205 0.06237 -2.77635 D44 2.99161 -0.00180 0.01281 0.02141 0.03557 3.02718 D45 0.04343 0.01149 -0.01946 0.15167 0.13314 0.17657 D46 1.25483 -0.02110 -0.05384 0.05190 -0.00088 1.25395 D47 -0.04999 0.01190 -0.01194 0.07262 0.06081 0.01082 D48 -2.94644 -0.00180 -0.00835 -0.00320 -0.00871 -2.95514 D49 -0.11901 -0.00076 -0.02318 0.01688 -0.00683 -0.12584 D50 -2.78601 0.00550 -0.02895 0.07537 0.04526 -2.74076 D51 2.79840 -0.01498 0.01404 -0.12848 -0.11237 2.68603 D52 0.13140 -0.00872 0.00828 -0.06999 -0.06029 0.07111 D53 0.09318 0.00804 0.01664 0.03007 0.04639 0.13957 D54 -2.97417 -0.00269 0.00862 -0.03015 -0.02175 -2.99591 D55 2.81482 0.00253 0.02291 -0.02282 0.00026 2.81508 D56 -0.25252 -0.00820 0.01489 -0.08305 -0.06788 -0.32040 D57 -0.01998 -0.01340 -0.00178 -0.06664 -0.06711 -0.08709 D58 3.05294 -0.00281 0.00579 -0.00985 -0.00398 3.04896 Item Value Threshold Converged? Maximum Force 0.051917 0.000450 NO RMS Force 0.015194 0.000300 NO Maximum Displacement 0.559177 0.001800 NO RMS Displacement 0.117613 0.001200 NO Predicted change in Energy=-3.371407D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.298778 -0.795637 -0.287090 2 6 0 1.258703 0.668322 -0.619583 3 1 0 1.448527 -0.809840 0.726708 4 1 0 1.960580 -1.432908 -0.842060 5 1 0 1.157945 0.886309 -1.676298 6 1 0 2.172186 1.138487 -0.284998 7 1 0 0.095567 2.279748 0.360786 8 1 0 -2.081149 1.229399 0.118260 9 1 0 -2.182302 -1.202452 -0.251796 10 1 0 -0.124349 -2.458918 -0.005493 11 6 0 0.034309 1.241020 0.106409 12 6 0 -1.184480 0.680973 -0.086712 13 6 0 -1.237289 -0.701335 -0.227431 14 6 0 -0.087005 -1.388437 -0.039823 15 6 0 1.668869 -1.339786 2.201422 16 6 0 0.151014 -0.886295 2.088838 17 6 0 0.183922 0.492175 2.169621 18 6 0 1.567501 0.943002 2.498334 19 8 0 2.414583 -0.163666 2.436884 20 1 0 -0.627271 -1.557399 2.235615 21 1 0 -0.601014 1.127005 2.463748 22 8 0 2.121840 -2.437466 2.286651 23 8 0 1.967487 2.028320 2.780586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501777 0.000000 3 H 1.024897 2.008356 0.000000 4 H 1.073353 2.226499 1.763929 0.000000 5 H 2.186018 1.083659 2.955638 2.592093 0.000000 6 H 2.122188 1.080488 2.311538 2.639540 1.740113 7 H 3.365331 2.216010 3.392632 4.325382 2.687011 8 H 3.960932 3.466097 4.121566 4.934132 3.718855 9 H 3.504949 3.933902 3.780811 4.191061 4.189199 10 H 2.207055 3.474129 2.393640 2.469710 3.953026 11 C 2.429341 1.534336 2.567257 3.429287 2.136919 12 C 2.896049 2.500651 3.133193 3.863993 2.838292 13 C 2.538521 2.873973 2.852326 3.337564 3.218226 14 C 1.527399 2.525334 1.811133 2.199583 3.066337 15 C 2.574055 3.486948 1.582459 3.058848 4.500362 16 C 2.640192 3.313510 1.882759 3.487617 4.281622 17 C 2.989447 2.994301 2.318721 3.991576 3.986873 18 C 3.294490 3.145189 2.495049 4.117972 4.195058 19 O 3.010722 3.371981 2.067730 3.545218 4.427173 20 H 3.264045 4.082020 2.672935 4.023003 4.945884 21 H 3.856537 3.629858 3.311992 4.903395 4.504649 22 O 3.161832 4.340175 2.352858 3.289981 5.261325 23 O 4.222860 3.730029 3.541594 5.010361 4.671548 6 7 8 9 10 6 H 0.000000 7 H 2.455984 0.000000 8 H 4.273376 2.429022 0.000000 9 H 4.943953 4.205909 2.461924 0.000000 10 H 4.277092 4.757886 4.177088 2.423746 0.000000 11 C 2.175829 1.071175 2.115523 3.318468 3.705029 12 C 3.393500 2.096392 1.070887 2.137801 3.315025 13 C 3.874633 3.318036 2.135260 1.069935 2.092126 14 C 3.398441 3.694510 3.294642 2.114189 1.071682 15 C 3.546470 4.354796 5.000291 4.568223 3.055906 16 C 3.717523 3.607363 3.652655 3.320073 2.633475 17 C 3.224294 2.544624 3.143586 3.786032 3.679008 18 C 2.854960 2.919348 4.365710 5.121251 4.550227 19 O 3.027045 3.957056 5.246738 5.425812 4.204708 20 H 4.632305 4.331418 3.789880 2.954881 2.467435 21 H 3.904661 2.497298 2.775356 3.911652 4.379864 22 O 4.404924 5.483325 5.984391 5.147292 3.209323 23 O 3.198673 3.069647 4.910978 6.070748 5.680961 11 12 13 14 15 11 C 0.000000 12 C 1.355136 0.000000 13 C 2.345454 1.390455 0.000000 14 C 2.636314 2.342885 1.352945 0.000000 15 C 3.704245 4.178591 3.840925 2.847568 0.000000 16 C 2.910175 2.995478 2.706788 2.200000 1.588147 17 C 2.200000 2.645602 3.031529 2.914061 2.358423 18 C 2.856712 3.784775 4.242698 3.822989 2.304247 19 O 3.615241 4.476071 4.552344 3.727209 1.412371 20 H 3.578038 3.273224 2.677978 2.344793 2.306682 21 H 2.444112 2.654096 3.315135 3.586018 3.362476 22 O 4.758414 5.127306 4.540761 3.375195 1.190524 23 O 3.392380 4.468964 5.173952 4.883634 3.430560 16 17 18 19 20 16 C 0.000000 17 C 1.381227 0.000000 18 C 2.349563 1.491840 0.000000 19 O 2.401473 2.340386 1.395005 0.000000 20 H 1.038100 2.205253 3.337371 3.351996 0.000000 21 H 2.181623 1.051497 2.176582 3.280302 2.694208 22 O 2.515833 3.514543 3.432151 2.297484 2.886994 23 O 3.503294 2.431897 1.190618 2.263367 4.459500 21 22 23 21 H 0.000000 22 O 4.488959 0.000000 23 O 2.740430 4.495669 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726258 -0.806832 1.277779 2 6 0 1.050087 0.625097 1.594082 3 1 0 -0.128468 -0.743508 0.715776 4 1 0 0.675964 -1.514553 2.083191 5 1 0 1.910974 0.759119 2.238465 6 1 0 0.207573 1.083081 2.091951 7 1 0 1.151446 2.358654 0.217417 8 1 0 2.748665 1.382809 -1.330731 9 1 0 3.008950 -1.065013 -1.369356 10 1 0 1.409858 -2.380911 -0.110046 11 6 0 1.346331 1.305903 0.251349 12 6 0 2.284253 0.782722 -0.575075 13 6 0 2.377270 -0.603112 -0.639706 14 6 0 1.446823 -1.319378 0.032375 15 6 0 -1.390752 -1.158611 -0.143586 16 6 0 -0.278795 -0.653565 -1.158816 17 6 0 -0.314067 0.724325 -1.069577 18 6 0 -1.466542 1.143125 -0.219875 19 8 0 -2.023605 0.001074 0.355832 20 1 0 0.108527 -1.277500 -1.892531 21 1 0 0.012388 1.413183 -1.793833 22 8 0 -1.793677 -2.263307 0.042550 23 8 0 -1.906603 2.230557 -0.016383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2315427 0.8958837 0.6832183 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 829.3738130163 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= 2.99D-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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993500 -0.017687 -0.006533 -0.112261 Ang= -13.07 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) = -605.525660826 A.U. after 16 cycles NFock= 16 Conv=0.91D-08 -V/T= 2.0012 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 -0.022692777 -0.003350983 -0.006397083 2 6 -0.005165214 0.005321418 0.002502427 3 1 0.059618540 0.009703612 -0.018815430 4 1 0.000729665 0.000455466 -0.003648805 5 1 -0.002975521 -0.001869770 -0.001497257 6 1 0.000470564 0.002003210 0.001435890 7 1 -0.000692604 0.003519947 -0.000537778 8 1 -0.001136373 0.002278339 -0.002214628 9 1 -0.001708232 -0.001903838 0.001440555 10 1 0.000840630 -0.002851817 0.001989359 11 6 0.013538628 0.029313998 -0.005355082 12 6 -0.010300502 -0.004542646 -0.004112766 13 6 -0.012148909 0.006431737 -0.006183898 14 6 -0.006366701 -0.023402382 -0.028274680 15 6 -0.032982137 0.000475263 0.055188034 16 6 0.043566042 0.012033051 0.005063437 17 6 0.009593912 -0.017852257 0.003933383 18 6 -0.001991640 -0.004401094 -0.002469022 19 8 -0.009581216 -0.011087501 -0.006288753 20 1 -0.013733561 -0.011353935 0.016853337 21 1 -0.008847242 0.004472617 0.003975408 22 8 0.001934469 0.006122309 -0.005405396 23 8 0.000030180 0.000485259 -0.001181250 ------------------------------------------------------------------- Cartesian Forces: Max 0.059618540 RMS 0.014862398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032661608 RMS 0.008383981 Search for a local minimum. Step number 7 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.53D-02 DEPred=-3.37D-02 R= 7.51D-01 TightC=F SS= 1.41D+00 RLast= 5.01D-01 DXNew= 1.4270D+00 1.5033D+00 Trust test= 7.51D-01 RLast= 5.01D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00580 0.00794 0.01088 0.01391 0.01495 Eigenvalues --- 0.01547 0.02024 0.02041 0.02172 0.02266 Eigenvalues --- 0.02424 0.02641 0.02895 0.03288 0.03778 Eigenvalues --- 0.05052 0.05602 0.08342 0.08591 0.09038 Eigenvalues --- 0.09569 0.11316 0.12100 0.13653 0.14341 Eigenvalues --- 0.14910 0.15138 0.15423 0.15668 0.16794 Eigenvalues --- 0.19421 0.19901 0.21019 0.22024 0.22983 Eigenvalues --- 0.24421 0.24999 0.28475 0.29282 0.30391 Eigenvalues --- 0.31154 0.31656 0.33290 0.33663 0.34085 Eigenvalues --- 0.34257 0.34966 0.35056 0.35069 0.35075 Eigenvalues --- 0.35284 0.35735 0.42215 0.43589 0.46554 Eigenvalues --- 0.52094 0.54474 0.61461 0.94910 1.05855 Eigenvalues --- 1.067691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.39060437D-02 EMin= 5.79782522D-03 Quartic linear search produced a step of -0.06414. Iteration 1 RMS(Cart)= 0.04635392 RMS(Int)= 0.00223629 Iteration 2 RMS(Cart)= 0.00347987 RMS(Int)= 0.00095630 Iteration 3 RMS(Cart)= 0.00001390 RMS(Int)= 0.00095619 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00095619 Iteration 1 RMS(Cart)= 0.00037444 RMS(Int)= 0.00006307 Iteration 2 RMS(Cart)= 0.00003661 RMS(Int)= 0.00006572 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00006624 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00006629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83795 0.01901 0.00409 0.03486 0.03909 2.87704 R2 1.93677 0.01659 0.00346 0.05111 0.05204 1.98882 R3 2.02834 0.00207 0.00076 0.00212 0.00288 2.03122 R4 2.88637 0.01619 0.00030 0.06524 0.06549 2.95185 R5 2.04782 0.00136 0.00068 0.00126 0.00194 2.04976 R6 2.04183 0.00171 0.00026 0.00248 0.00274 2.04457 R7 2.89948 0.00237 -0.00128 0.01042 0.00931 2.90879 R8 2.99041 0.03266 -0.01250 0.11489 0.10015 3.09057 R9 2.02423 0.00325 0.00070 0.00537 0.00606 2.03029 R10 2.02368 0.00169 0.00059 0.00298 0.00358 2.02726 R11 2.02188 0.00237 0.00057 0.00479 0.00536 2.02724 R12 2.02519 0.00288 0.00105 0.00388 0.00493 2.03012 R13 2.56084 0.01657 -0.00012 0.03271 0.03235 2.59319 R14 4.15740 0.01261 0.00000 0.00000 0.00000 4.15740 R15 2.62758 0.01204 0.00563 0.00110 0.00645 2.63403 R16 2.55670 0.02138 0.00036 0.03075 0.03111 2.58781 R17 4.15740 0.02985 0.00000 0.00000 0.00000 4.15740 R18 3.00116 -0.02648 -0.00177 -0.07569 -0.07636 2.92480 R19 2.66899 -0.01594 -0.00180 -0.02826 -0.03011 2.63889 R20 2.24976 -0.00530 -0.00067 -0.00352 -0.00420 2.24557 R21 2.61014 -0.01232 -0.00350 0.00298 -0.00016 2.60998 R22 1.96172 0.02002 0.00484 0.04649 0.05133 2.01305 R23 2.81917 -0.00414 -0.00012 -0.01396 -0.01439 2.80478 R24 1.98704 0.01042 0.00213 0.01895 0.02107 2.00811 R25 2.63618 -0.00177 0.00052 -0.01175 -0.01176 2.62442 R26 2.24994 0.00017 0.00041 0.00040 0.00081 2.25075 A1 1.80947 0.00063 -0.00201 0.00044 -0.00033 1.80914 A2 2.07231 -0.00060 -0.00035 0.00103 0.00002 2.07233 A3 1.97139 -0.00620 0.00106 -0.03008 -0.02863 1.94277 A4 1.99668 -0.00224 0.00156 0.00323 0.00523 2.00191 A5 1.53784 0.00579 -0.00251 0.03890 0.03409 1.57193 A6 1.99619 0.00391 0.00136 -0.00214 -0.00081 1.99538 A7 1.99815 -0.00641 -0.00039 -0.02240 -0.02267 1.97548 A8 1.91035 -0.00242 -0.00017 -0.00166 -0.00199 1.90836 A9 1.85500 0.01653 0.00305 0.04282 0.04609 1.90109 A10 1.86820 0.00354 -0.00024 0.00959 0.00922 1.87742 A11 1.88822 -0.00573 0.00007 -0.02542 -0.02473 1.86349 A12 1.94520 -0.00601 -0.00252 -0.00378 -0.00711 1.93809 A13 2.81396 0.01894 -0.00213 0.03263 0.02800 2.84197 A14 2.01382 0.00683 0.00101 0.01982 0.02021 2.03404 A15 2.08980 -0.01262 -0.00109 -0.04657 -0.04705 2.04275 A16 2.07834 0.00480 0.00157 0.00875 0.00984 2.08818 A17 2.11080 -0.00337 -0.00102 -0.00987 -0.01093 2.09987 A18 2.09058 -0.00013 0.00020 -0.00559 -0.00533 2.08525 A19 2.04816 0.00409 0.00123 0.02077 0.02168 2.06984 A20 2.09609 -0.00249 -0.00025 -0.00598 -0.00624 2.08985 A21 2.11325 -0.00404 -0.00137 -0.00945 -0.01075 2.10250 A22 2.04717 0.00727 0.00228 0.01635 0.01868 2.06584 A23 2.00918 0.00374 0.00160 0.00825 0.00989 2.01907 A24 2.15535 -0.00804 -0.00237 -0.01492 -0.01735 2.13800 A25 2.07385 0.00372 0.00126 0.00781 0.00901 2.08286 A26 1.27158 -0.00344 0.00569 -0.03970 -0.03677 1.23481 A27 1.52079 -0.01209 -0.00666 -0.02824 -0.03348 1.48731 A28 2.01359 0.00840 0.00415 -0.01198 -0.00661 2.00698 A29 1.85319 0.00604 -0.00064 0.01489 0.01375 1.86693 A30 2.25492 -0.00519 -0.00081 0.01229 0.00987 2.26479 A31 2.15911 0.00049 0.00050 -0.01058 -0.01166 2.14745 A32 1.83181 0.00420 0.00292 0.00315 0.00381 1.83562 A33 2.11989 -0.00404 -0.00182 -0.02610 -0.03210 2.08780 A34 2.28468 -0.00089 0.00057 -0.02380 -0.02741 2.25728 A35 1.91407 -0.00375 -0.00252 0.00079 -0.00148 1.91260 A36 2.21568 0.00027 0.00166 -0.01832 -0.01707 2.19862 A37 2.03559 0.00347 0.00221 0.00355 0.00561 2.04120 A38 1.88990 -0.00230 0.00151 -0.01565 -0.01466 1.87524 A39 2.26435 0.00087 -0.00162 0.01200 0.01070 2.27505 A40 2.12892 0.00143 -0.00004 0.00369 0.00397 2.13289 A41 1.92553 -0.00395 -0.00113 0.00321 0.00178 1.92731 D1 3.08733 -0.00318 0.00082 -0.00449 -0.00232 3.08501 D2 0.99020 -0.00165 0.00150 -0.00055 0.00232 0.99252 D3 -1.11259 -0.00277 0.00283 -0.02004 -0.01565 -1.12824 D4 0.84997 -0.00024 0.00072 -0.01005 -0.00916 0.84081 D5 -1.24716 0.00129 0.00141 -0.00611 -0.00452 -1.25168 D6 2.93324 0.00017 0.00274 -0.02560 -0.02249 2.91075 D7 -1.55880 0.00190 -0.00262 0.03107 0.02760 -1.53120 D8 2.62726 0.00343 -0.00193 0.03501 0.03224 2.65950 D9 0.52447 0.00231 -0.00061 0.01552 0.01427 0.53874 D10 -3.13059 0.00592 0.00231 -0.18360 -0.18091 2.97169 D11 -0.84735 0.00404 0.00132 -0.17958 -0.17740 -1.02475 D12 1.17732 0.01082 0.00187 -0.16235 -0.16007 1.01725 D13 2.92546 0.00011 -0.00016 0.00609 0.00639 2.93185 D14 0.10566 0.00124 -0.00220 0.00031 -0.00108 0.10457 D15 -1.54156 0.00283 -0.00340 0.02106 0.01770 -1.52386 D16 1.92182 0.00396 -0.00543 0.01528 0.01023 1.93205 D17 0.48356 0.00389 -0.00266 0.04325 0.04036 0.52393 D18 -2.33624 0.00502 -0.00470 0.03748 0.03289 -2.30335 D19 2.66604 0.00211 0.00114 0.02192 0.02318 2.68922 D20 -0.94767 0.00151 0.00501 -0.01403 -0.00864 -0.95631 D21 -1.46343 0.00089 0.00258 0.00584 0.00836 -1.45507 D22 1.20604 0.00029 0.00645 -0.03011 -0.02345 1.18259 D23 0.58592 -0.00177 0.00094 -0.00023 0.00075 0.58666 D24 -3.02780 -0.00237 0.00481 -0.03618 -0.03106 -3.05886 D25 -1.78500 0.01938 -0.00144 0.19746 0.19885 -1.58615 D26 2.61492 0.00836 -0.00172 0.16606 0.16503 2.77995 D27 0.41154 0.01207 0.00044 0.19715 0.19761 0.60915 D28 -2.77349 -0.00046 -0.00249 0.03422 0.03130 -2.74220 D29 0.64450 -0.00286 -0.00426 0.01365 0.00917 0.65366 D30 -0.12135 -0.00078 0.00136 -0.00086 0.00056 -0.12078 D31 -2.98654 -0.00318 -0.00041 -0.02144 -0.02157 -3.00811 D32 0.13168 -0.00191 0.00153 -0.03988 -0.03842 0.09326 D33 -2.76651 -0.00467 -0.00162 -0.04274 -0.04466 -2.81117 D34 3.00021 -0.00009 0.00310 -0.02033 -0.01745 2.98276 D35 0.10202 -0.00285 -0.00006 -0.02318 -0.02369 0.07833 D36 2.90635 -0.00070 0.00033 0.00631 0.00632 2.91267 D37 0.09772 0.00058 -0.00180 0.00046 -0.00132 0.09640 D38 -0.48119 0.00234 0.00365 0.00975 0.01332 -0.46787 D39 2.99338 0.00361 0.00152 0.00390 0.00567 2.99905 D40 -1.35206 0.01332 0.00737 -0.03098 -0.02340 -1.37547 D41 2.08051 0.01548 0.00112 0.11322 0.11399 2.19451 D42 0.07426 -0.00328 0.00226 -0.08074 -0.07917 -0.00491 D43 -2.77635 -0.00112 -0.00400 0.06346 0.05823 -2.71812 D44 3.02718 0.00484 -0.00228 0.01504 0.01387 3.04105 D45 0.17657 0.00700 -0.00854 0.15924 0.15127 0.32784 D46 1.25395 -0.00527 0.00006 0.01326 0.01067 1.26463 D47 0.01082 0.00318 -0.00390 0.06643 0.06357 0.07439 D48 -2.95514 -0.00356 0.00056 -0.02562 -0.02438 -2.97953 D49 -0.12584 0.00259 0.00044 0.06367 0.06427 -0.06157 D50 -2.74076 0.00178 -0.00290 0.09035 0.08739 -2.65336 D51 2.68603 -0.00046 0.00721 -0.09951 -0.09174 2.59429 D52 0.07111 -0.00127 0.00387 -0.07283 -0.06862 0.00249 D53 0.13957 -0.00122 -0.00298 -0.02827 -0.03054 0.10902 D54 -2.99591 -0.00158 0.00139 -0.03409 -0.03241 -3.02832 D55 2.81508 -0.00129 -0.00002 -0.05917 -0.05875 2.75633 D56 -0.32040 -0.00165 0.00435 -0.06500 -0.06062 -0.38101 D57 -0.08709 -0.00154 0.00430 -0.02902 -0.02481 -0.11190 D58 3.04896 -0.00121 0.00026 -0.02369 -0.02309 3.02587 Item Value Threshold Converged? Maximum Force 0.029913 0.000450 NO RMS Force 0.007882 0.000300 NO Maximum Displacement 0.213659 0.001800 NO RMS Displacement 0.048574 0.001200 NO Predicted change in Energy=-1.634440D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.308802 -0.805795 -0.288496 2 6 0 1.241463 0.681937 -0.604734 3 1 0 1.491688 -0.831553 0.747609 4 1 0 1.958403 -1.429877 -0.874926 5 1 0 1.110781 0.888426 -1.661535 6 1 0 2.161284 1.157066 -0.290451 7 1 0 0.084241 2.339804 0.351253 8 1 0 -2.096128 1.270683 0.044226 9 1 0 -2.214656 -1.159801 -0.284217 10 1 0 -0.173467 -2.473702 -0.024508 11 6 0 0.028436 1.292018 0.120315 12 6 0 -1.193508 0.712291 -0.111766 13 6 0 -1.259221 -0.673230 -0.249195 14 6 0 -0.116035 -1.401340 -0.053590 15 6 0 1.684414 -1.346042 2.288023 16 6 0 0.210046 -0.928609 2.070132 17 6 0 0.209974 0.450510 2.144891 18 6 0 1.573674 0.930596 2.480688 19 8 0 2.418644 -0.171441 2.464833 20 1 0 -0.570940 -1.617050 2.295718 21 1 0 -0.604568 1.058791 2.454305 22 8 0 2.158955 -2.429740 2.399715 23 8 0 1.964672 2.026681 2.734287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522461 0.000000 3 H 1.052437 2.045017 0.000000 4 H 1.074877 2.246501 1.791210 0.000000 5 H 2.189711 1.084686 2.984525 2.590704 0.000000 6 H 2.139989 1.081938 2.341053 2.659896 1.748027 7 H 3.435639 2.236424 3.492207 4.384802 2.685442 8 H 4.002000 3.450693 4.217412 4.957528 3.652397 9 H 3.541199 3.929312 3.861270 4.223305 4.141349 10 H 2.246936 3.506672 2.462836 2.521438 3.953866 11 C 2.491442 1.539263 2.654083 3.481952 2.123523 12 C 2.932127 2.484556 3.214383 3.886623 2.782544 13 C 2.571742 2.866410 2.930220 3.364098 3.170233 14 C 1.562054 2.546881 1.884503 2.231300 3.055093 15 C 2.659210 3.560470 1.635457 3.175900 4.573938 16 C 2.604894 3.288250 1.844206 3.461415 4.247150 17 C 2.950779 2.945839 2.288859 3.963856 3.936002 18 C 3.279267 3.113202 2.472944 4.120679 4.168221 19 O 3.035617 3.396506 2.060061 3.598537 4.456539 20 H 3.296926 4.121016 2.695939 4.060245 4.976490 21 H 3.828919 3.592710 3.298561 4.883243 4.462240 22 O 3.253680 4.421656 2.393513 3.429755 5.348144 23 O 4.194079 3.671570 3.512848 4.997424 4.620390 6 7 8 9 10 6 H 0.000000 7 H 2.474825 0.000000 8 H 4.272057 2.447712 0.000000 9 H 4.951440 4.235090 2.455438 0.000000 10 H 4.324842 4.835023 4.209723 2.441360 0.000000 11 C 2.176231 1.074384 2.126033 3.347615 3.773908 12 C 3.388861 2.120336 1.072780 2.139442 3.346438 13 C 3.879631 3.353177 2.136657 1.072770 2.114485 14 C 3.433325 3.768310 3.327167 2.125027 1.074293 15 C 3.625118 4.460615 5.116089 4.674811 3.173505 16 C 3.705363 3.694982 3.776190 3.387564 2.630953 17 C 3.199644 2.608137 3.225459 3.791108 3.661193 18 C 2.841792 2.956141 4.418083 5.134774 4.573593 19 O 3.069650 4.027780 5.321863 5.477372 4.268051 20 H 4.674295 4.457230 3.966663 3.093047 2.505052 21 H 3.897855 2.557006 2.842206 3.874796 4.336919 22 O 4.483545 5.590097 6.111235 5.286276 3.364369 23 O 3.153399 3.051707 4.929306 6.060678 5.695264 11 12 13 14 15 11 C 0.000000 12 C 1.372258 0.000000 13 C 2.378402 1.393870 0.000000 14 C 2.702830 2.373134 1.369408 0.000000 15 C 3.794810 4.275296 3.944000 2.954289 0.000000 16 C 2.960735 3.069722 2.757398 2.200000 1.547737 17 C 2.200000 2.670355 3.025388 2.892913 2.328531 18 C 2.844248 3.798128 4.248507 3.836093 2.287458 19 O 3.653980 4.524101 4.598308 3.778849 1.396439 20 H 3.681617 3.407257 2.800198 2.402648 2.271592 21 H 2.429526 2.655492 3.276795 3.546893 3.324201 22 O 4.856569 5.236307 4.667546 3.500270 1.188304 23 O 3.334904 4.449914 5.155984 4.883946 3.413643 16 17 18 19 20 16 C 0.000000 17 C 1.381143 0.000000 18 C 2.341939 1.484224 0.000000 19 O 2.367910 2.316768 1.388781 0.000000 20 H 1.065260 2.215260 3.335279 3.325057 0.000000 21 H 2.181958 1.062648 2.182170 3.263954 2.680748 22 O 2.481989 3.487019 3.411887 2.274114 2.850195 23 O 3.500507 2.431187 1.191048 2.260628 4.460768 21 22 23 21 H 0.000000 22 O 4.450830 0.000000 23 O 2.759745 4.473184 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685131 -0.823257 1.306238 2 6 0 1.100151 0.620580 1.553185 3 1 0 -0.206346 -0.734552 0.753949 4 1 0 0.630018 -1.495469 2.143169 5 1 0 1.988726 0.710207 2.168771 6 1 0 0.298524 1.142344 2.058899 7 1 0 1.313939 2.351434 0.153174 8 1 0 2.894989 1.218425 -1.332715 9 1 0 2.995006 -1.234938 -1.346137 10 1 0 1.323842 -2.478298 -0.072751 11 6 0 1.426363 1.284116 0.203135 12 6 0 2.358656 0.662030 -0.588652 13 6 0 2.377551 -0.731158 -0.627953 14 6 0 1.405164 -1.414424 0.052409 15 6 0 -1.522556 -1.077400 -0.154217 16 6 0 -0.341607 -0.711023 -1.085140 17 6 0 -0.270880 0.667950 -1.053728 18 6 0 -1.383458 1.204539 -0.230828 19 8 0 -2.034895 0.121770 0.345325 20 1 0 -0.051742 -1.384531 -1.857892 21 1 0 0.097752 1.291909 -1.830907 22 8 0 -2.020207 -2.134584 0.062051 23 8 0 -1.731373 2.328032 -0.042907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2394644 0.8802417 0.6702315 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 826.0758154575 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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999466 0.011338 -0.000609 0.030645 Ang= 3.75 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) = -605.541189138 A.U. after 15 cycles NFock= 15 Conv=0.45D-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 -0.031251909 0.002666872 0.016853368 2 6 -0.000100713 0.002202342 0.000055680 3 1 0.051064368 0.006465241 -0.046849398 4 1 -0.000174211 0.002623244 -0.004155782 5 1 -0.000181775 -0.001529209 -0.001048710 6 1 0.000163718 0.000885012 0.000170426 7 1 0.000192028 -0.000421382 0.000684638 8 1 -0.000514357 0.000847416 -0.001714255 9 1 0.000006245 -0.000476230 0.000387517 10 1 0.000529034 -0.000133567 0.000743363 11 6 0.005938826 0.001421990 -0.005736872 12 6 -0.003820959 -0.003283803 0.002045293 13 6 -0.000904590 0.003972584 -0.002330641 14 6 0.003952829 -0.006495927 -0.017774970 15 6 -0.023319292 -0.004948608 0.030154747 16 6 0.005009921 -0.003406973 0.015335556 17 6 -0.006719654 0.001520232 0.005619978 18 6 -0.001093877 0.000666229 -0.000829530 19 8 -0.000661444 -0.005400237 -0.000266002 20 1 0.001098478 0.003933803 0.008799730 21 1 -0.001143616 -0.000479876 0.001844019 22 8 0.002035772 -0.000888780 -0.000752435 23 8 -0.000104820 0.000259625 -0.001235720 ------------------------------------------------------------------- Cartesian Forces: Max 0.051064368 RMS 0.011172889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027428202 RMS 0.004502106 Search for a local minimum. Step number 8 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.55D-02 DEPred=-1.63D-02 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 5.86D-01 DXNew= 2.4000D+00 1.7572D+00 Trust test= 9.50D-01 RLast= 5.86D-01 DXMaxT set to 1.76D+00 ITU= 1 1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00574 0.00888 0.01086 0.01394 0.01527 Eigenvalues --- 0.01569 0.02011 0.02049 0.02134 0.02287 Eigenvalues --- 0.02432 0.02759 0.02953 0.03412 0.03716 Eigenvalues --- 0.04908 0.05612 0.08087 0.08924 0.09005 Eigenvalues --- 0.09583 0.10666 0.12228 0.13187 0.14058 Eigenvalues --- 0.14224 0.15174 0.15496 0.15692 0.16843 Eigenvalues --- 0.18040 0.20260 0.20846 0.21527 0.22906 Eigenvalues --- 0.24075 0.25003 0.28269 0.29427 0.30523 Eigenvalues --- 0.30921 0.31662 0.33274 0.34038 0.34066 Eigenvalues --- 0.34544 0.34978 0.35059 0.35068 0.35075 Eigenvalues --- 0.35334 0.39894 0.43181 0.44663 0.49325 Eigenvalues --- 0.52733 0.57677 0.63570 0.84988 1.05938 Eigenvalues --- 1.065041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.34379133D-02 EMin= 5.74104471D-03 Quartic linear search produced a step of 0.37838. Iteration 1 RMS(Cart)= 0.04455169 RMS(Int)= 0.00679221 Iteration 2 RMS(Cart)= 0.01234369 RMS(Int)= 0.00108535 Iteration 3 RMS(Cart)= 0.00007797 RMS(Int)= 0.00108200 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00108200 Iteration 1 RMS(Cart)= 0.00041659 RMS(Int)= 0.00005942 Iteration 2 RMS(Cart)= 0.00003502 RMS(Int)= 0.00006167 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00006206 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00006209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87704 -0.00170 0.01479 -0.01263 0.00244 2.87947 R2 1.98882 -0.01343 0.01969 -0.04555 -0.02754 1.96128 R3 2.03122 0.00064 0.00109 -0.00086 0.00023 2.03145 R4 2.95185 -0.00554 0.02478 -0.01114 0.01359 2.96545 R5 2.04976 0.00075 0.00073 0.00003 0.00076 2.05052 R6 2.04457 0.00058 0.00104 -0.00154 -0.00050 2.04406 R7 2.90879 -0.00232 0.00352 -0.00681 -0.00330 2.90549 R8 3.09057 0.02743 0.03790 0.14101 0.17751 3.26808 R9 2.03029 -0.00025 0.00229 -0.00327 -0.00098 2.02931 R10 2.02726 0.00062 0.00135 0.00008 0.00143 2.02869 R11 2.02724 0.00020 0.00203 -0.00107 0.00095 2.02819 R12 2.03012 0.00013 0.00187 -0.00208 -0.00021 2.02991 R13 2.59319 0.00388 0.01224 0.01024 0.02225 2.61544 R14 4.15740 0.00803 0.00000 0.00000 0.00000 4.15740 R15 2.63403 -0.00160 0.00244 -0.02044 -0.01806 2.61598 R16 2.58781 0.00227 0.01177 0.00637 0.01835 2.60616 R17 4.15740 0.02287 0.00000 0.00000 0.00000 4.15740 R18 2.92480 0.00115 -0.02890 0.00678 -0.02108 2.90372 R19 2.63889 -0.00395 -0.01139 -0.00528 -0.01697 2.62192 R20 2.24557 0.00155 -0.00159 0.00203 0.00044 2.24601 R21 2.60998 0.00078 -0.00006 0.01748 0.01787 2.62785 R22 2.01305 -0.00148 0.01942 -0.01495 0.00447 2.01752 R23 2.80478 0.00186 -0.00545 0.00971 0.00397 2.80875 R24 2.00811 0.00114 0.00797 -0.00110 0.00687 2.01498 R25 2.62442 0.00614 -0.00445 0.01584 0.01052 2.63494 R26 2.25075 -0.00006 0.00031 -0.00040 -0.00009 2.25066 A1 1.80914 -0.00121 -0.00012 0.02022 0.02203 1.83117 A2 2.07233 -0.00285 0.00001 -0.02624 -0.02730 2.04502 A3 1.94277 0.00413 -0.01083 0.01115 0.00013 1.94290 A4 2.00191 0.00508 0.00198 0.02707 0.02910 2.03100 A5 1.57193 -0.00541 0.01290 -0.01800 -0.00728 1.56464 A6 1.99538 -0.00004 -0.00031 -0.00666 -0.00675 1.98864 A7 1.97548 -0.00093 -0.00858 -0.01287 -0.02165 1.95383 A8 1.90836 0.00173 -0.00075 0.01243 0.01174 1.92010 A9 1.90109 -0.00274 0.01744 -0.01633 0.00134 1.90243 A10 1.87742 -0.00011 0.00349 0.00325 0.00678 1.88420 A11 1.86349 0.00273 -0.00936 0.00697 -0.00226 1.86123 A12 1.93809 -0.00067 -0.00269 0.00684 0.00363 1.94173 A13 2.84197 0.00346 0.01060 0.00108 0.00648 2.84845 A14 2.03404 -0.00084 0.00765 -0.00893 -0.00165 2.03238 A15 2.04275 0.00087 -0.01780 0.00872 -0.00880 2.03396 A16 2.08818 -0.00006 0.00372 -0.00286 0.00063 2.08881 A17 2.09987 0.00052 -0.00414 0.00695 0.00279 2.10266 A18 2.08525 0.00054 -0.00202 0.00552 0.00354 2.08879 A19 2.06984 -0.00098 0.00820 -0.00862 -0.00084 2.06900 A20 2.08985 0.00049 -0.00236 0.00278 0.00027 2.09011 A21 2.10250 -0.00021 -0.00407 -0.00010 -0.00435 2.09815 A22 2.06584 -0.00047 0.00707 -0.00861 -0.00143 2.06441 A23 2.01907 0.00008 0.00374 -0.00399 -0.00006 2.01901 A24 2.13800 -0.00144 -0.00656 -0.00425 -0.01122 2.12678 A25 2.08286 0.00126 0.00341 0.00155 0.00484 2.08771 A26 1.23481 0.01233 -0.01391 0.03028 0.01491 1.24972 A27 1.48731 -0.01002 -0.01267 -0.03480 -0.04629 1.44101 A28 2.00698 -0.00107 -0.00250 -0.01125 -0.01339 1.99359 A29 1.86693 -0.00054 0.00520 0.00272 0.00848 1.87542 A30 2.26479 -0.00206 0.00373 -0.01169 -0.00968 2.25510 A31 2.14745 0.00243 -0.00441 0.01050 0.00448 2.15194 A32 1.83562 0.00448 0.00144 0.00791 0.00695 1.84257 A33 2.08780 -0.00241 -0.01214 -0.01503 -0.03299 2.05481 A34 2.25728 -0.00295 -0.01037 -0.02841 -0.04402 2.21325 A35 1.91260 -0.00506 -0.00056 -0.01536 -0.01497 1.89763 A36 2.19862 0.00191 -0.00646 -0.00223 -0.00977 2.18885 A37 2.04120 0.00267 0.00212 0.00139 0.00272 2.04392 A38 1.87524 0.00232 -0.00555 0.00999 0.00403 1.87927 A39 2.27505 -0.00154 0.00405 -0.00429 -0.00006 2.27499 A40 2.13289 -0.00078 0.00150 -0.00566 -0.00398 2.12891 A41 1.92731 -0.00085 0.00067 -0.00356 -0.00328 1.92403 D1 3.08501 0.00361 -0.00088 -0.00490 -0.00489 3.08012 D2 0.99252 0.00316 0.00088 -0.00929 -0.00739 0.98513 D3 -1.12824 0.00461 -0.00592 -0.01520 -0.02008 -1.14832 D4 0.84081 -0.00010 -0.00347 -0.04029 -0.04355 0.79726 D5 -1.25168 -0.00056 -0.00171 -0.04469 -0.04605 -1.29773 D6 2.91075 0.00090 -0.00851 -0.05060 -0.05874 2.85200 D7 -1.53120 -0.00174 0.01044 -0.01333 -0.00378 -1.53497 D8 2.65950 -0.00219 0.01220 -0.01773 -0.00628 2.65323 D9 0.53874 -0.00074 0.00540 -0.02364 -0.01897 0.51977 D10 2.97169 -0.00041 -0.06845 -0.17046 -0.23865 2.73304 D11 -1.02475 -0.00149 -0.06712 -0.16885 -0.23442 -1.25917 D12 1.01725 -0.00314 -0.06057 -0.17927 -0.23900 0.77825 D13 2.93185 0.00118 0.00242 0.02214 0.02456 2.95641 D14 0.10457 0.00126 -0.00041 0.04543 0.04530 0.14987 D15 -1.52386 -0.00188 0.00670 0.03783 0.04539 -1.47847 D16 1.93205 -0.00180 0.00387 0.06112 0.06613 1.99818 D17 0.52393 0.00105 0.01527 0.05748 0.07272 0.59665 D18 -2.30335 0.00113 0.01245 0.08077 0.09346 -2.20989 D19 2.68922 0.00041 0.00877 -0.00138 0.00758 2.69680 D20 -0.95631 0.00031 -0.00327 -0.00829 -0.01100 -0.96731 D21 -1.45507 -0.00065 0.00316 -0.02210 -0.01896 -1.47404 D22 1.18259 -0.00075 -0.00887 -0.02901 -0.03755 1.14504 D23 0.58666 0.00046 0.00028 -0.01048 -0.01022 0.57645 D24 -3.05886 0.00036 -0.01175 -0.01739 -0.02880 -3.08766 D25 -1.58615 0.00520 0.07524 0.15648 0.23394 -1.35221 D26 2.77995 0.00441 0.06244 0.14607 0.20964 2.98958 D27 0.60915 0.00699 0.07477 0.15437 0.22923 0.83838 D28 -2.74220 0.00146 0.01184 0.03703 0.04857 -2.69362 D29 0.65366 0.00104 0.00347 0.01923 0.02246 0.67613 D30 -0.12078 0.00114 0.00021 0.02823 0.02855 -0.09223 D31 -3.00811 0.00072 -0.00816 0.01043 0.00244 -3.00567 D32 0.09326 -0.00073 -0.01454 -0.03404 -0.04851 0.04475 D33 -2.81117 0.00014 -0.01690 -0.00632 -0.02348 -2.83465 D34 2.98276 -0.00032 -0.00660 -0.01616 -0.02271 2.96005 D35 0.07833 0.00055 -0.00896 0.01156 0.00231 0.08065 D36 2.91267 -0.00033 0.00239 -0.01509 -0.01281 2.89986 D37 0.09640 -0.00002 -0.00050 0.01001 0.00971 0.10611 D38 -0.46787 -0.00111 0.00504 -0.04264 -0.03731 -0.50518 D39 2.99905 -0.00080 0.00215 -0.01754 -0.01478 2.98426 D40 -1.37547 0.00709 -0.00886 0.03853 0.02922 -1.34625 D41 2.19451 0.00941 0.04313 0.11458 0.15715 2.35165 D42 -0.00491 0.00075 -0.02996 0.00978 -0.02068 -0.02559 D43 -2.71812 0.00306 0.02203 0.08583 0.10725 -2.61088 D44 3.04105 -0.00116 0.00525 0.02879 0.03428 3.07533 D45 0.32784 0.00116 0.05724 0.10484 0.16221 0.49005 D46 1.26463 0.00728 0.00404 0.00269 0.00492 1.26955 D47 0.07439 -0.00236 0.02406 -0.01644 0.00839 0.08278 D48 -2.97953 -0.00032 -0.00923 -0.03241 -0.04159 -3.02111 D49 -0.06157 0.00099 0.02432 0.00006 0.02427 -0.03730 D50 -2.65336 0.00140 0.03307 0.03135 0.06372 -2.58964 D51 2.59429 -0.00114 -0.03471 -0.08008 -0.11339 2.48090 D52 0.00249 -0.00072 -0.02597 -0.04879 -0.07394 -0.07144 D53 0.10902 -0.00250 -0.01156 -0.00981 -0.02066 0.08836 D54 -3.02832 -0.00049 -0.01226 -0.01877 -0.03088 -3.05920 D55 2.75633 -0.00285 -0.02223 -0.03858 -0.06020 2.69613 D56 -0.38101 -0.00084 -0.02294 -0.04754 -0.07041 -0.45143 D57 -0.11190 0.00268 -0.00939 0.01560 0.00599 -0.10591 D58 3.02587 0.00086 -0.00874 0.02367 0.01518 3.04105 Item Value Threshold Converged? Maximum Force 0.025315 0.000450 NO RMS Force 0.003922 0.000300 NO Maximum Displacement 0.270832 0.001800 NO RMS Displacement 0.045781 0.001200 NO Predicted change in Energy=-9.805972D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.325811 -0.776264 -0.303555 2 6 0 1.240490 0.714494 -0.607164 3 1 0 1.528220 -0.830769 0.712918 4 1 0 1.946571 -1.373479 -0.946681 5 1 0 1.090665 0.905022 -1.664838 6 1 0 2.155459 1.206582 -0.306006 7 1 0 0.066912 2.352949 0.355134 8 1 0 -2.110554 1.266589 -0.016917 9 1 0 -2.200512 -1.164644 -0.296209 10 1 0 -0.140026 -2.460118 0.001958 11 6 0 0.023428 1.305294 0.123367 12 6 0 -1.199755 0.710018 -0.131610 13 6 0 -1.250148 -0.666833 -0.266039 14 6 0 -0.095765 -1.387808 -0.043409 15 6 0 1.659131 -1.378910 2.347909 16 6 0 0.203828 -0.956739 2.093042 17 6 0 0.205568 0.433227 2.134915 18 6 0 1.580189 0.899262 2.454899 19 8 0 2.410316 -0.220613 2.486156 20 1 0 -0.569706 -1.606165 2.439036 21 1 0 -0.603800 1.042346 2.467868 22 8 0 2.115960 -2.470273 2.461274 23 8 0 1.994670 1.997455 2.656529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523751 0.000000 3 H 1.037862 2.052619 0.000000 4 H 1.074998 2.230124 1.795500 0.000000 5 H 2.176029 1.085090 2.976264 2.537694 0.000000 6 H 2.149418 1.081672 2.362718 2.666611 1.752470 7 H 3.436666 2.233348 3.521292 4.371969 2.687908 8 H 4.007993 3.447129 4.262892 4.928964 3.618588 9 H 3.547653 3.932982 3.877274 4.202978 4.121711 10 H 2.253305 3.514971 2.437886 2.536649 3.951832 11 C 2.492257 1.537518 2.678570 3.466887 2.120587 12 C 2.935487 2.486156 3.244858 3.860657 2.763121 13 C 2.578555 2.868398 2.950349 3.343895 3.147502 14 C 1.569248 2.554030 1.876073 2.233213 3.048559 15 C 2.739443 3.645553 1.729391 3.307110 4.652057 16 C 2.652375 3.340479 1.916931 3.528561 4.286524 17 C 2.943458 2.944346 2.317147 3.973853 3.929899 18 C 3.237463 3.086385 2.455649 4.107352 4.148723 19 O 3.044238 3.436793 2.072379 3.650826 4.498809 20 H 3.435626 4.235753 2.825246 4.224793 5.089663 21 H 3.835561 3.600655 3.336753 4.898954 4.468705 22 O 3.337407 4.508270 2.467825 3.584105 5.428503 23 O 4.111324 3.586986 3.463243 4.934433 4.548060 6 7 8 9 10 6 H 0.000000 7 H 2.472508 0.000000 8 H 4.276218 2.461698 0.000000 9 H 4.959565 4.235436 2.448875 0.000000 10 H 4.336910 4.830443 4.215648 2.452093 0.000000 11 C 2.177076 1.073866 2.138938 3.350007 3.770913 12 C 3.396241 2.130865 1.073536 2.131423 3.345240 13 C 3.887086 3.352549 2.130840 1.073274 2.126045 14 C 3.444971 3.765444 3.332552 2.131589 1.074182 15 C 3.738232 4.520297 5.177025 4.683387 3.147930 16 C 3.774156 3.740736 3.840765 3.395968 2.598272 17 C 3.218423 2.621484 3.269449 3.775285 3.611147 18 C 2.836896 2.968539 4.457172 5.110969 4.501277 19 O 3.146110 4.081179 5.377305 5.467402 4.206051 20 H 4.782606 4.519127 4.081499 3.214971 2.617864 21 H 3.915975 2.575107 2.914575 3.880775 4.308486 22 O 4.602028 5.647823 6.161898 5.285860 3.337336 23 O 3.070496 3.023086 4.953215 6.026366 5.610136 11 12 13 14 15 11 C 0.000000 12 C 1.384032 0.000000 13 C 2.379688 1.384315 0.000000 14 C 2.700893 2.372225 1.379120 0.000000 15 C 3.850852 4.322599 3.975385 2.966166 0.000000 16 C 3.004822 3.114033 2.786280 2.200000 1.536584 17 C 2.200000 2.681171 3.015597 2.855182 2.332820 18 C 2.832739 3.801833 4.226934 3.779029 2.282049 19 O 3.688956 4.555369 4.601379 3.747197 1.387459 20 H 3.767058 3.517085 2.943260 2.536698 2.242245 21 H 2.441155 2.687543 3.288359 3.531326 3.316282 22 O 4.909115 5.275535 4.692688 3.512392 1.188537 23 O 3.283564 4.431203 5.115533 4.808283 3.407003 16 17 18 19 20 16 C 0.000000 17 C 1.390598 0.000000 18 C 2.338814 1.486324 0.000000 19 O 2.359027 2.326325 1.394349 0.000000 20 H 1.067624 2.202875 3.301433 3.286716 0.000000 21 H 2.188401 1.066284 2.188709 3.268072 2.648887 22 O 2.466299 3.490905 3.411871 2.268972 2.821343 23 O 3.500270 2.433059 1.190998 2.263098 4.428250 21 22 23 21 H 0.000000 22 O 4.442481 0.000000 23 O 2.774864 4.473637 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659739 -0.764860 1.358880 2 6 0 1.162670 0.664991 1.515092 3 1 0 -0.234916 -0.678228 0.839992 4 1 0 0.642299 -1.378289 2.241501 5 1 0 2.073770 0.712515 2.102509 6 1 0 0.414374 1.268535 2.010878 7 1 0 1.459605 2.297774 0.020538 8 1 0 2.997289 0.986818 -1.385477 9 1 0 2.901475 -1.458749 -1.301756 10 1 0 1.140574 -2.522106 0.032883 11 6 0 1.504074 1.230078 0.126538 12 6 0 2.404209 0.502919 -0.632764 13 6 0 2.331973 -0.879136 -0.600590 14 6 0 1.304904 -1.463413 0.110551 15 6 0 -1.615257 -1.011332 -0.147172 16 6 0 -0.412045 -0.752914 -1.067276 17 6 0 -0.237375 0.626650 -1.074807 18 6 0 -1.303971 1.247212 -0.246292 19 8 0 -2.036456 0.216841 0.341933 20 1 0 -0.259812 -1.421452 -1.885629 21 1 0 0.135274 1.197790 -1.894497 22 8 0 -2.160417 -2.036498 0.106706 23 8 0 -1.561059 2.393934 -0.052877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2402622 0.8738507 0.6685256 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 824.5677884993 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= 3.21D-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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999463 0.017856 -0.003800 0.027213 Ang= 3.76 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) = -605.552262744 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0018 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 -0.038346029 -0.000176435 0.007500683 2 6 -0.002922435 0.000880797 -0.001212407 3 1 0.054848605 0.005093801 -0.025205725 4 1 0.000596532 0.001161968 -0.001067648 5 1 0.000636754 -0.000126268 -0.000619960 6 1 -0.000022059 0.000389075 0.000549262 7 1 -0.000227390 -0.000266604 0.001102939 8 1 0.000358413 0.000585240 -0.000712689 9 1 0.000298027 -0.000275570 -0.000953898 10 1 0.000386794 0.000138096 -0.001279230 11 6 0.004312425 -0.004558737 0.001946983 12 6 -0.001242676 -0.001519463 0.001380245 13 6 -0.001753527 0.000795106 0.001991609 14 6 0.005307048 -0.005432540 -0.009297291 15 6 -0.022616237 -0.006662938 0.014944214 16 6 0.000599301 -0.001016930 0.004193772 17 6 -0.002343979 0.008451485 0.002568728 18 6 -0.001089922 0.003032730 -0.000487525 19 8 -0.001117882 -0.000163377 0.001690352 20 1 -0.000543588 0.002509858 0.000354645 21 1 0.001112094 -0.001405057 0.001356261 22 8 0.003138254 -0.001614517 0.001713015 23 8 0.000631476 0.000180277 -0.000456335 ------------------------------------------------------------------- Cartesian Forces: Max 0.054848605 RMS 0.009586705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018824313 RMS 0.003620127 Search for a local minimum. Step number 9 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.11D-02 DEPred=-9.81D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.13D-01 DXNew= 2.9553D+00 2.1378D+00 Trust test= 1.13D+00 RLast= 7.13D-01 DXMaxT set to 2.14D+00 ITU= 1 1 1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00511 0.00698 0.01088 0.01457 0.01509 Eigenvalues --- 0.01562 0.02041 0.02067 0.02202 0.02438 Eigenvalues --- 0.02542 0.02912 0.03070 0.03553 0.03756 Eigenvalues --- 0.04918 0.05713 0.07951 0.08879 0.08950 Eigenvalues --- 0.09149 0.10213 0.12179 0.13256 0.13762 Eigenvalues --- 0.13865 0.14613 0.15138 0.15505 0.15841 Eigenvalues --- 0.17251 0.20271 0.20533 0.21417 0.22876 Eigenvalues --- 0.24052 0.25004 0.28524 0.29403 0.30291 Eigenvalues --- 0.31255 0.31703 0.33270 0.34003 0.34065 Eigenvalues --- 0.34524 0.35015 0.35061 0.35074 0.35078 Eigenvalues --- 0.35347 0.41048 0.43102 0.45008 0.48539 Eigenvalues --- 0.52360 0.57050 0.63156 1.02272 1.05920 Eigenvalues --- 1.093641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.32956682D-02 EMin= 5.10726100D-03 Quartic linear search produced a step of 0.95443. Iteration 1 RMS(Cart)= 0.05162536 RMS(Int)= 0.04938942 Iteration 2 RMS(Cart)= 0.03555757 RMS(Int)= 0.01214786 Iteration 3 RMS(Cart)= 0.04211331 RMS(Int)= 0.00462997 Iteration 4 RMS(Cart)= 0.00163988 RMS(Int)= 0.00457523 Iteration 5 RMS(Cart)= 0.00007105 RMS(Int)= 0.00457521 Iteration 6 RMS(Cart)= 0.00000373 RMS(Int)= 0.00457521 Iteration 7 RMS(Cart)= 0.00000019 RMS(Int)= 0.00457521 Iteration 1 RMS(Cart)= 0.00203341 RMS(Int)= 0.00030153 Iteration 2 RMS(Cart)= 0.00016370 RMS(Int)= 0.00031202 Iteration 3 RMS(Cart)= 0.00001378 RMS(Int)= 0.00031372 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00031387 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00031388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87947 -0.00359 0.00233 0.01647 0.02357 2.90304 R2 1.96128 -0.00037 -0.02629 0.00596 -0.01035 1.95093 R3 2.03145 0.00034 0.00022 -0.00015 0.00006 2.03152 R4 2.96545 -0.00469 0.01297 0.00582 0.01886 2.98431 R5 2.05052 0.00049 0.00073 0.00173 0.00246 2.05298 R6 2.04406 0.00031 -0.00048 0.00480 0.00432 2.04839 R7 2.90549 -0.00147 -0.00315 -0.00126 -0.00772 2.89777 R8 3.26808 0.01547 0.16942 0.11780 0.29814 3.56621 R9 2.02931 -0.00003 -0.00093 0.00151 0.00058 2.02989 R10 2.02869 -0.00008 0.00136 0.00014 0.00151 2.03020 R11 2.02819 -0.00011 0.00091 0.00079 0.00171 2.02990 R12 2.02991 -0.00021 -0.00020 0.00040 0.00020 2.03011 R13 2.61544 0.00214 0.02124 0.01696 0.03699 2.65244 R14 4.15740 0.00028 0.00000 0.00000 0.00000 4.15740 R15 2.61598 -0.00122 -0.01723 0.00318 -0.01259 2.60339 R16 2.60616 -0.00097 0.01752 0.01645 0.03691 2.64307 R17 4.15740 0.00691 0.00000 0.00000 0.00000 4.15740 R18 2.90372 0.00479 -0.02012 -0.02573 -0.04761 2.85611 R19 2.62192 0.00227 -0.01620 -0.01016 -0.02734 2.59458 R20 2.24601 0.00285 0.00042 0.00154 0.00196 2.24797 R21 2.62785 0.00731 0.01705 0.00353 0.01875 2.64660 R22 2.01752 -0.00102 0.00426 0.00648 0.01074 2.02826 R23 2.80875 -0.00098 0.00379 -0.01207 -0.00993 2.79882 R24 2.01498 -0.00122 0.00656 0.00575 0.01231 2.02730 R25 2.63494 0.00226 0.01004 -0.00245 0.00382 2.63876 R26 2.25066 0.00031 -0.00009 -0.00074 -0.00083 2.24983 A1 1.83117 -0.00671 0.02103 -0.01195 0.02663 1.85780 A2 2.04502 0.00201 -0.02606 0.00406 -0.02842 2.01660 A3 1.94290 0.00421 0.00012 -0.00250 -0.00536 1.93754 A4 2.03100 0.00435 0.02777 0.00709 0.02545 2.05645 A5 1.56464 0.00063 -0.00695 0.01987 0.01062 1.57527 A6 1.98864 -0.00479 -0.00644 -0.01314 -0.01677 1.97186 A7 1.95383 0.00161 -0.02067 0.00471 -0.01844 1.93539 A8 1.92010 0.00127 0.01121 -0.00766 0.00296 1.92306 A9 1.90243 -0.00554 0.00128 0.00648 0.01352 1.91595 A10 1.88420 -0.00079 0.00647 0.00548 0.01284 1.89704 A11 1.86123 0.00272 -0.00216 0.00653 0.00138 1.86261 A12 1.94173 0.00085 0.00347 -0.01543 -0.01276 1.92897 A13 2.84845 -0.01882 0.00619 -0.10750 -0.11102 2.73743 A14 2.03238 -0.00087 -0.00158 0.01191 0.01142 2.04380 A15 2.03396 0.00164 -0.00840 -0.01016 -0.01916 2.01480 A16 2.08881 -0.00102 0.00060 0.00302 0.00407 2.09287 A17 2.10266 -0.00036 0.00267 -0.00791 -0.00611 2.09656 A18 2.08879 0.00017 0.00338 0.00463 0.00757 2.09637 A19 2.06900 0.00018 -0.00081 0.01345 0.01132 2.08032 A20 2.09011 0.00194 0.00026 0.00498 0.00365 2.09376 A21 2.09815 0.00141 -0.00415 -0.00334 -0.01008 2.08807 A22 2.06441 -0.00371 -0.00136 0.00750 0.01090 2.07531 A23 2.01901 -0.00146 -0.00006 -0.00359 -0.00122 2.01779 A24 2.12678 0.00082 -0.01070 -0.00292 -0.01577 2.11101 A25 2.08771 0.00086 0.00462 0.01140 0.01491 2.10262 A26 1.24972 0.00147 0.01423 0.00514 0.03462 1.28434 A27 1.44101 0.00072 -0.04418 -0.02912 -0.07005 1.37096 A28 1.99359 -0.00123 -0.01278 0.02424 -0.00022 1.99337 A29 1.87542 -0.00423 0.00810 -0.00061 0.01254 1.88795 A30 2.25510 0.00549 -0.00924 0.01338 0.00035 2.25545 A31 2.15194 -0.00134 0.00428 -0.01287 -0.01216 2.13977 A32 1.84257 0.00103 0.00663 -0.00221 -0.00359 1.83899 A33 2.05481 0.00109 -0.03149 0.01457 -0.02859 2.02622 A34 2.21325 -0.00288 -0.04202 -0.04271 -0.09327 2.11998 A35 1.89763 -0.00026 -0.01428 0.00982 -0.00024 1.89739 A36 2.18885 -0.00005 -0.00932 -0.00225 -0.01392 2.17492 A37 2.04392 0.00014 0.00260 0.00262 0.00374 2.04766 A38 1.87927 -0.00095 0.00385 -0.01386 -0.01267 1.86660 A39 2.27499 0.00098 -0.00006 0.00965 0.01058 2.28557 A40 2.12891 -0.00003 -0.00380 0.00444 0.00170 2.13061 A41 1.92403 0.00455 -0.00313 0.01302 0.00714 1.93117 D1 3.08012 0.00106 -0.00467 0.02358 0.01594 3.09606 D2 0.98513 0.00013 -0.00705 0.01877 0.00986 0.99499 D3 -1.14832 0.00185 -0.01917 0.03859 0.01501 -1.13332 D4 0.79726 -0.00043 -0.04156 0.02145 -0.02040 0.77686 D5 -1.29773 -0.00136 -0.04395 0.01663 -0.02649 -1.32421 D6 2.85200 0.00036 -0.05606 0.03646 -0.02133 2.83067 D7 -1.53497 0.00024 -0.00360 0.04000 0.03729 -1.49768 D8 2.65323 -0.00068 -0.00599 0.03519 0.03120 2.68443 D9 0.51977 0.00104 -0.01811 0.05501 0.03636 0.55613 D10 2.73304 -0.00985 -0.22778 -0.19398 -0.41612 2.31692 D11 -1.25917 -0.00967 -0.22374 -0.19351 -0.40996 -1.66912 D12 0.77825 -0.01373 -0.22811 -0.19584 -0.41673 0.36152 D13 2.95641 0.00124 0.02344 -0.05384 -0.03531 2.92110 D14 0.14987 0.00037 0.04323 -0.07203 -0.03173 0.11814 D15 -1.47847 -0.00530 0.04332 -0.05897 -0.00291 -1.48138 D16 1.99818 -0.00617 0.06312 -0.07715 0.00066 1.99884 D17 0.59665 -0.00125 0.06941 -0.04415 0.02670 0.62335 D18 -2.20989 -0.00212 0.08920 -0.06233 0.03027 -2.17962 D19 2.69680 -0.00069 0.00724 -0.00977 -0.00145 2.69535 D20 -0.96731 -0.00145 -0.01050 0.00006 -0.00703 -0.97434 D21 -1.47404 -0.00026 -0.01810 0.00326 -0.01519 -1.48923 D22 1.14504 -0.00103 -0.03584 0.01309 -0.02077 1.12427 D23 0.57645 0.00087 -0.00975 0.00540 -0.00587 0.57058 D24 -3.08766 0.00010 -0.02749 0.01523 -0.01145 -3.09911 D25 -1.35221 -0.00768 0.22328 0.11081 0.33258 -1.01962 D26 2.98958 -0.00240 0.20008 0.10100 0.30106 -2.99254 D27 0.83838 -0.00107 0.21878 0.12503 0.34436 1.18274 D28 -2.69362 0.00185 0.04636 0.01210 0.05598 -2.63764 D29 0.67613 0.00191 0.02144 -0.03883 -0.02132 0.65481 D30 -0.09223 0.00115 0.02725 0.02486 0.05225 -0.03998 D31 -3.00567 0.00120 0.00233 -0.02608 -0.02505 -3.03071 D32 0.04475 0.00012 -0.04629 0.00698 -0.03846 0.00629 D33 -2.83465 0.00144 -0.02241 -0.03098 -0.05666 -2.89130 D34 2.96005 0.00000 -0.02168 0.05581 0.03699 2.99704 D35 0.08065 0.00132 0.00221 0.01785 0.01880 0.09945 D36 2.89986 -0.00037 -0.01223 -0.00046 -0.01185 2.88801 D37 0.10611 -0.00084 0.00927 -0.01643 -0.00473 0.10138 D38 -0.50518 -0.00162 -0.03561 0.03898 0.00840 -0.49677 D39 2.98426 -0.00209 -0.01411 0.02301 0.01552 2.99979 D40 -1.34625 -0.00305 0.02789 0.00945 0.02900 -1.31725 D41 2.35165 -0.00091 0.14998 0.06858 0.21432 2.56597 D42 -0.02559 0.00016 -0.01974 -0.02111 -0.04078 -0.06638 D43 -2.61088 0.00230 0.10236 0.03802 0.14454 -2.46634 D44 3.07533 -0.00200 0.03272 -0.02443 0.00310 3.07843 D45 0.49005 0.00014 0.15482 0.03470 0.18842 0.67847 D46 1.26955 0.00219 0.00470 -0.02602 -0.00889 1.26066 D47 0.08278 -0.00081 0.00801 -0.02033 -0.01401 0.06877 D48 -3.02111 0.00099 -0.03969 -0.01799 -0.05466 -3.07578 D49 -0.03730 0.00063 0.02316 0.05183 0.07646 0.03916 D50 -2.58964 0.00089 0.06082 0.03262 0.09199 -2.49765 D51 2.48090 0.00011 -0.10822 0.01194 -0.09139 2.38952 D52 -0.07144 0.00037 -0.07057 -0.00726 -0.07585 -0.14730 D53 0.08836 -0.00130 -0.01972 -0.06730 -0.08856 -0.00020 D54 -3.05920 -0.00030 -0.02947 -0.02229 -0.05170 -3.11090 D55 2.69613 -0.00159 -0.05746 -0.05206 -0.10946 2.58668 D56 -0.45143 -0.00059 -0.06720 -0.00705 -0.07259 -0.52402 D57 -0.10591 0.00102 0.00572 0.05300 0.06183 -0.04408 D58 3.04105 0.00012 0.01448 0.01253 0.02893 3.06997 Item Value Threshold Converged? Maximum Force 0.019928 0.000450 NO RMS Force 0.003591 0.000300 NO Maximum Displacement 0.385754 0.001800 NO RMS Displacement 0.101097 0.001200 NO Predicted change in Energy=-1.132179D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.383822 -0.722633 -0.345028 2 6 0 1.206124 0.771368 -0.655456 3 1 0 1.626367 -0.786205 0.656447 4 1 0 1.988205 -1.272537 -1.043612 5 1 0 0.992406 0.925266 -1.709442 6 1 0 2.107959 1.316124 -0.400700 7 1 0 0.008504 2.375086 0.344462 8 1 0 -2.139648 1.185788 0.005136 9 1 0 -2.135754 -1.251827 -0.270590 10 1 0 -0.000505 -2.485154 -0.041884 11 6 0 0.006246 1.323944 0.123240 12 6 0 -1.209812 0.655989 -0.089256 13 6 0 -1.206800 -0.713294 -0.240862 14 6 0 -0.008361 -1.411030 -0.058832 15 6 0 1.530861 -1.431474 2.427288 16 6 0 0.148772 -0.926949 2.081489 17 6 0 0.238791 0.469565 2.137181 18 6 0 1.637152 0.843440 2.450828 19 8 0 2.357951 -0.345836 2.577030 20 1 0 -0.671934 -1.453784 2.529684 21 1 0 -0.536848 1.116272 2.499195 22 8 0 1.911828 -2.550559 2.559955 23 8 0 2.141627 1.909063 2.616302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536223 0.000000 3 H 1.032387 2.079357 0.000000 4 H 1.075031 2.222580 1.804895 0.000000 5 H 2.174949 1.086391 2.988054 2.503055 0.000000 6 H 2.164256 1.083959 2.401932 2.669989 1.763529 7 H 3.458723 2.237419 3.564909 4.376200 2.699734 8 H 4.022378 3.435450 4.300678 4.917561 3.580141 9 H 3.559915 3.925504 3.902531 4.195835 4.073746 10 H 2.261578 3.526664 2.453733 2.535521 3.923976 11 C 2.511069 1.533432 2.713269 3.468634 2.119004 12 C 2.948382 2.484077 3.268012 3.854519 2.747230 13 C 2.592732 2.863269 2.972762 3.341440 3.110967 14 C 1.579231 2.567838 1.890599 2.230526 3.030565 15 C 2.865277 3.802799 1.887160 3.504507 4.791314 16 C 2.730399 3.390154 2.057630 3.642692 4.302741 17 C 2.982247 2.970798 2.386399 4.026514 3.946151 18 C 3.214588 3.136875 2.423977 4.100208 4.210729 19 O 3.103116 3.608853 2.101852 3.755601 4.674854 20 H 3.608972 4.315497 3.039220 4.458434 5.138102 21 H 3.893604 3.620599 3.419743 4.963244 4.481933 22 O 3.472612 4.676760 2.611087 3.824248 5.581617 23 O 4.033556 3.588024 3.372091 4.851916 4.582644 6 7 8 9 10 6 H 0.000000 7 H 2.466654 0.000000 8 H 4.268941 2.478735 0.000000 9 H 4.961895 4.258007 2.453163 0.000000 10 H 4.361661 4.875580 4.248995 2.476427 0.000000 11 C 2.166050 1.074171 2.153578 3.373108 3.812681 12 C 3.397114 2.151210 1.074334 2.128382 3.366221 13 C 3.889951 3.370113 2.130078 1.074177 2.152726 14 C 3.468869 3.807572 3.360051 2.143826 1.074286 15 C 3.984953 4.598439 5.117570 4.555753 3.090652 16 C 3.876990 3.733681 3.743229 3.294977 2.637991 17 C 3.263632 2.626382 3.273463 3.794603 3.679124 18 C 2.928532 3.071679 4.512519 5.102066 4.469348 19 O 3.419281 4.231747 5.402676 5.396586 4.122827 20 H 4.897687 4.460766 3.936352 3.166242 2.850877 21 H 3.929928 2.554388 2.965490 3.979460 4.440159 22 O 4.873929 5.726520 6.074689 5.107015 3.229684 23 O 3.074900 3.150976 5.066619 6.051558 5.564515 11 12 13 14 15 11 C 0.000000 12 C 1.403609 0.000000 13 C 2.398831 1.377653 0.000000 14 C 2.741067 2.391020 1.398652 0.000000 15 C 3.901976 4.266355 3.889678 2.924109 0.000000 16 C 2.986901 3.010578 2.697506 2.200000 1.511388 17 C 2.200000 2.662748 3.023901 2.901758 2.316799 18 C 2.882430 3.819996 4.213868 3.753497 2.277518 19 O 3.786789 4.565268 4.558837 3.698897 1.372993 20 H 3.737201 3.405774 2.917247 2.672559 2.205286 21 H 2.446067 2.713821 3.362151 3.634565 3.282012 22 O 4.957883 5.200472 4.576676 3.441467 1.189575 23 O 3.334303 4.485798 5.123681 4.775124 3.401169 16 17 18 19 20 16 C 0.000000 17 C 1.400521 0.000000 18 C 2.342214 1.481071 0.000000 19 O 2.337462 2.312831 1.396373 0.000000 20 H 1.073308 2.163966 3.258118 3.226452 0.000000 21 H 2.195292 1.072800 2.191587 3.244022 2.573784 22 O 2.444055 3.478354 3.406844 2.249471 2.807073 23 O 3.507202 2.433618 1.190558 2.265593 4.385472 21 22 23 21 H 0.000000 22 O 4.409689 0.000000 23 O 2.795793 4.465895 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.704102 -0.601101 1.466584 2 6 0 1.320941 0.805292 1.427258 3 1 0 -0.222370 -0.526548 1.017238 4 1 0 0.763411 -1.106967 2.413303 5 1 0 2.285930 0.819132 1.926106 6 1 0 0.665521 1.515016 1.918871 7 1 0 1.589647 2.275099 -0.238128 8 1 0 2.966165 0.716572 -1.587321 9 1 0 2.734305 -1.701194 -1.242857 10 1 0 1.012996 -2.532636 0.331466 11 6 0 1.570228 1.222008 -0.027259 12 6 0 2.366003 0.342969 -0.778359 13 6 0 2.232746 -1.014710 -0.586325 14 6 0 1.224671 -1.481612 0.263389 15 6 0 -1.631585 -1.005186 -0.143103 16 6 0 -0.419464 -0.774317 -1.015889 17 6 0 -0.265756 0.616392 -1.077208 18 6 0 -1.304883 1.247062 -0.231015 19 8 0 -2.062859 0.212672 0.321584 20 1 0 -0.347799 -1.385228 -1.895458 21 1 0 0.055565 1.156233 -1.946820 22 8 0 -2.171094 -2.026853 0.140119 23 8 0 -1.551721 2.392899 -0.022307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2286675 0.8679973 0.6666201 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 821.9717534524 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= 3.32D-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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999506 0.026983 -0.013117 0.009312 Ang= 3.60 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) = -605.564417234 A.U. after 15 cycles NFock= 15 Conv=0.62D-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 -0.049379746 0.000401348 0.001712969 2 6 0.000750965 -0.001786873 0.002393284 3 1 0.056069452 0.005263244 -0.005279651 4 1 0.002412759 0.000156673 0.002010763 5 1 0.001497892 0.000739767 0.000568543 6 1 -0.000500767 -0.001551664 -0.000929917 7 1 -0.000613984 -0.000949405 0.000098794 8 1 0.000655327 -0.000811564 0.001658835 9 1 0.000661280 0.000486687 -0.000746278 10 1 -0.001260809 0.000920553 0.000506485 11 6 -0.004982113 -0.018962526 0.010330516 12 6 0.003234322 0.002469617 -0.006738591 13 6 0.001990423 0.000673464 -0.000392216 14 6 -0.000160087 0.012053808 0.003678948 15 6 -0.017461801 -0.013396551 0.004756731 16 6 -0.001154496 -0.004232237 0.003829238 17 6 -0.007375179 0.017680309 -0.014763964 18 6 -0.001872778 0.002140026 0.005557646 19 8 0.007662510 0.008830067 -0.000518003 20 1 0.000686603 -0.002245539 -0.009175402 21 1 0.004645363 -0.003633252 0.000171880 22 8 0.002827916 -0.004984652 0.002832597 23 8 0.001666947 0.000738701 -0.001563206 ------------------------------------------------------------------- Cartesian Forces: Max 0.056069452 RMS 0.010676630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025397192 RMS 0.004779673 Search for a local minimum. Step number 10 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.22D-02 DEPred=-1.13D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.08D+00 DXNew= 3.5953D+00 3.2289D+00 Trust test= 1.07D+00 RLast= 1.08D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00273 0.00867 0.01108 0.01482 0.01544 Eigenvalues --- 0.01713 0.02036 0.02100 0.02307 0.02451 Eigenvalues --- 0.02721 0.02887 0.03349 0.03692 0.04129 Eigenvalues --- 0.04997 0.05756 0.07649 0.08789 0.09066 Eigenvalues --- 0.09505 0.10605 0.11649 0.12466 0.13402 Eigenvalues --- 0.13669 0.14234 0.15188 0.15614 0.15936 Eigenvalues --- 0.17226 0.20078 0.21083 0.22026 0.23771 Eigenvalues --- 0.24753 0.25008 0.28518 0.29409 0.30250 Eigenvalues --- 0.31280 0.31853 0.33275 0.34058 0.34078 Eigenvalues --- 0.35006 0.35060 0.35068 0.35075 0.35333 Eigenvalues --- 0.36723 0.41177 0.44255 0.45822 0.49057 Eigenvalues --- 0.53767 0.56834 0.64696 0.98842 1.05902 Eigenvalues --- 1.076121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.34367885D-02 EMin= 2.72928224D-03 Quartic linear search produced a step of 0.26666. Iteration 1 RMS(Cart)= 0.04630706 RMS(Int)= 0.02211649 Iteration 2 RMS(Cart)= 0.01681382 RMS(Int)= 0.00544139 Iteration 3 RMS(Cart)= 0.00250679 RMS(Int)= 0.00540764 Iteration 4 RMS(Cart)= 0.00008367 RMS(Int)= 0.00540761 Iteration 5 RMS(Cart)= 0.00000624 RMS(Int)= 0.00540761 Iteration 6 RMS(Cart)= 0.00000037 RMS(Int)= 0.00540761 Iteration 1 RMS(Cart)= 0.00270708 RMS(Int)= 0.00043609 Iteration 2 RMS(Cart)= 0.00026255 RMS(Int)= 0.00045415 Iteration 3 RMS(Cart)= 0.00002630 RMS(Int)= 0.00045773 Iteration 4 RMS(Cart)= 0.00000263 RMS(Int)= 0.00045810 Iteration 5 RMS(Cart)= 0.00000026 RMS(Int)= 0.00045814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90304 -0.00848 0.00628 -0.01693 -0.00457 2.89847 R2 1.95093 0.01421 -0.00276 0.03097 0.03926 1.99019 R3 2.03152 -0.00003 0.00002 0.00245 0.00246 2.03398 R4 2.98431 -0.00342 0.00503 -0.01804 -0.01254 2.97177 R5 2.05298 -0.00074 0.00066 -0.00002 0.00064 2.05362 R6 2.04839 -0.00141 0.00115 -0.00350 -0.00235 2.04604 R7 2.89777 -0.00119 -0.00206 -0.01317 -0.02019 2.87758 R8 3.56621 0.00880 0.07950 0.13327 0.22541 3.79163 R9 2.02989 -0.00091 0.00015 -0.00106 -0.00090 2.02899 R10 2.03020 -0.00082 0.00040 -0.00150 -0.00110 2.02910 R11 2.02990 -0.00080 0.00045 -0.00151 -0.00105 2.02885 R12 2.03011 -0.00092 0.00005 -0.00146 -0.00140 2.02870 R13 2.65244 -0.00732 0.00987 -0.00017 0.00777 2.66021 R14 4.15740 -0.00881 0.00000 0.00000 0.00000 4.15740 R15 2.60339 -0.00853 -0.00336 -0.01648 -0.01777 2.58561 R16 2.64307 -0.00594 0.00984 0.00684 0.02089 2.66396 R17 4.15740 -0.00986 0.00000 0.00000 0.00000 4.15740 R18 2.85611 0.00225 -0.01270 0.01211 -0.00456 2.85155 R19 2.59458 0.01268 -0.00729 0.01736 0.00870 2.60328 R20 2.24797 0.00591 0.00052 0.00634 0.00686 2.25483 R21 2.64660 0.01080 0.00500 0.02745 0.02850 2.67510 R22 2.02826 -0.00325 0.00286 -0.00198 0.00088 2.02914 R23 2.79882 0.00202 -0.00265 0.00881 0.00551 2.80433 R24 2.02730 -0.00549 0.00328 -0.00983 -0.00654 2.02076 R25 2.63876 0.00286 0.00102 0.01633 0.01426 2.65302 R26 2.24983 0.00115 -0.00022 0.00034 0.00012 2.24995 A1 1.85780 -0.00543 0.00710 -0.03355 -0.00466 1.85314 A2 2.01660 0.00394 -0.00758 -0.01340 -0.02955 1.98705 A3 1.93754 -0.00392 -0.00143 0.00454 -0.00008 1.93746 A4 2.05645 -0.00539 0.00679 -0.01314 -0.01904 2.03742 A5 1.57527 0.01419 0.00283 0.07014 0.06865 1.64392 A6 1.97186 -0.00207 -0.00447 0.00161 0.00286 1.97472 A7 1.93539 0.00388 -0.00492 0.00334 -0.00501 1.93038 A8 1.92306 -0.00281 0.00079 0.00007 0.00033 1.92339 A9 1.91595 -0.00280 0.00361 -0.01301 -0.00193 1.91402 A10 1.89704 -0.00085 0.00342 -0.00247 0.00195 1.89900 A11 1.86261 -0.00218 0.00037 0.00754 0.00434 1.86695 A12 1.92897 0.00490 -0.00340 0.00492 0.00041 1.92938 A13 2.73743 -0.02540 -0.02960 -0.13369 -0.16173 2.57570 A14 2.04380 -0.00067 0.00305 -0.00284 0.00157 2.04537 A15 2.01480 0.00237 -0.00511 -0.00024 -0.00654 2.00826 A16 2.09287 -0.00317 0.00108 -0.01281 -0.01083 2.08205 A17 2.09656 0.00101 -0.00163 0.00074 -0.00081 2.09575 A18 2.09637 0.00057 0.00202 0.00967 0.01224 2.10861 A19 2.08032 -0.00187 0.00302 -0.01620 -0.01444 2.06588 A20 2.09376 0.00101 0.00097 0.00851 0.00758 2.10135 A21 2.08807 0.00163 -0.00269 0.00177 -0.00412 2.08395 A22 2.07531 -0.00304 0.00291 -0.00939 -0.00032 2.07499 A23 2.01779 -0.00168 -0.00033 -0.00293 0.00016 2.01795 A24 2.11101 0.00499 -0.00421 -0.00228 -0.01001 2.10100 A25 2.10262 -0.00340 0.00398 -0.00775 -0.00550 2.09712 A26 1.28434 -0.00615 0.00923 0.04293 0.06813 1.35247 A27 1.37096 0.00239 -0.01868 -0.07091 -0.08546 1.28550 A28 1.99337 0.00211 -0.00006 0.01212 -0.00198 1.99139 A29 1.88795 -0.00388 0.00334 -0.01096 -0.00166 1.88629 A30 2.25545 0.00370 0.00009 0.00424 0.00066 2.25611 A31 2.13977 0.00018 -0.00324 0.00670 0.00087 2.14064 A32 1.83899 0.00202 -0.00096 0.01409 0.00671 1.84570 A33 2.02622 0.00046 -0.00762 0.00602 -0.00220 2.02402 A34 2.11998 0.00116 -0.02487 -0.00214 -0.02962 2.09036 A35 1.89739 -0.00059 -0.00006 -0.01484 -0.01078 1.88661 A36 2.17492 -0.00018 -0.00371 -0.00103 -0.00580 2.16912 A37 2.04766 -0.00010 0.00100 0.00653 0.00588 2.05354 A38 1.86660 0.00035 -0.00338 0.00841 0.00299 1.86959 A39 2.28557 0.00086 0.00282 -0.00075 0.00290 2.28847 A40 2.13061 -0.00112 0.00045 -0.00690 -0.00559 2.12502 A41 1.93117 0.00209 0.00190 0.00365 0.00181 1.93298 D1 3.09606 -0.00913 0.00425 -0.10147 -0.10001 2.99605 D2 0.99499 -0.00874 0.00263 -0.10059 -0.09943 0.89556 D3 -1.13332 -0.01120 0.00400 -0.09823 -0.09889 -1.23221 D4 0.77686 0.00008 -0.00544 -0.04073 -0.04662 0.73024 D5 -1.32421 0.00046 -0.00706 -0.03985 -0.04604 -1.37025 D6 2.83067 -0.00199 -0.00569 -0.03749 -0.04550 2.78517 D7 -1.49768 0.00320 0.00994 -0.03518 -0.02455 -1.52223 D8 2.68443 0.00358 0.00832 -0.03430 -0.02397 2.66046 D9 0.55613 0.00113 0.00969 -0.03195 -0.02343 0.53269 D10 2.31692 -0.00354 -0.11096 -0.10069 -0.19975 2.11717 D11 -1.66912 -0.00785 -0.10932 -0.16359 -0.26050 -1.92963 D12 0.36152 -0.00329 -0.11113 -0.12375 -0.22180 0.13972 D13 2.92110 -0.00026 -0.00941 0.02059 0.00473 2.92583 D14 0.11814 0.00079 -0.00846 0.06307 0.05082 0.16896 D15 -1.48138 -0.00087 -0.00078 0.01336 0.02835 -1.45303 D16 1.99884 0.00018 0.00018 0.05584 0.07444 2.07328 D17 0.62335 -0.00038 0.00712 0.03385 0.04345 0.66680 D18 -2.17962 0.00067 0.00807 0.07633 0.08954 -2.09007 D19 2.69535 -0.00211 -0.00039 0.00079 0.00214 2.69749 D20 -0.97434 -0.00576 -0.00187 -0.03223 -0.02928 -1.00362 D21 -1.48923 -0.00030 -0.00405 0.00200 -0.00238 -1.49161 D22 1.12427 -0.00395 -0.00554 -0.03102 -0.03381 1.09046 D23 0.57058 0.00005 -0.00157 0.00610 0.00273 0.57331 D24 -3.09911 -0.00360 -0.00305 -0.02692 -0.02869 -3.12780 D25 -1.01962 -0.00209 0.08869 0.14882 0.23397 -0.78565 D26 -2.99254 0.00102 0.08028 0.14687 0.22862 -2.76393 D27 1.18274 -0.00021 0.09183 0.16770 0.25969 1.44243 D28 -2.63764 0.00125 0.01493 0.02168 0.03366 -2.60398 D29 0.65481 0.00344 -0.00568 0.06442 0.05358 0.70839 D30 -0.03998 -0.00163 0.01393 -0.00898 0.00556 -0.03442 D31 -3.03071 0.00055 -0.00668 0.03375 0.02548 -3.00523 D32 0.00629 0.00061 -0.01026 0.02049 0.01171 0.01800 D33 -2.89130 0.00225 -0.01511 0.01618 -0.00269 -2.89399 D34 2.99704 -0.00153 0.00986 -0.02302 -0.00954 2.98750 D35 0.09945 0.00010 0.00501 -0.02734 -0.02394 0.07551 D36 2.88801 -0.00134 -0.00316 -0.04308 -0.04479 2.84322 D37 0.10138 -0.00067 -0.00126 0.00045 0.00237 0.10375 D38 -0.49677 -0.00305 0.00224 -0.03781 -0.02888 -0.52565 D39 2.99979 -0.00239 0.00414 0.00572 0.01828 3.01806 D40 -1.31725 -0.00067 0.00773 0.05543 0.05175 -1.26550 D41 2.56597 -0.00488 0.05715 0.03845 0.08976 2.65573 D42 -0.06638 0.00093 -0.01088 -0.00128 -0.01345 -0.07983 D43 -2.46634 -0.00327 0.03854 -0.01826 0.02456 -2.44178 D44 3.07843 0.00146 0.00083 0.00722 0.00145 3.07988 D45 0.67847 -0.00275 0.05024 -0.00976 0.03946 0.71793 D46 1.26066 -0.00351 -0.00237 0.01103 0.02449 1.28515 D47 0.06877 0.00092 -0.00374 -0.00962 -0.01475 0.05402 D48 -3.07578 0.00045 -0.01458 -0.01743 -0.02845 -3.10422 D49 0.03916 -0.00203 0.02039 0.01081 0.03457 0.07373 D50 -2.49765 -0.00052 0.02453 0.02465 0.04997 -2.44769 D51 2.38952 0.00212 -0.02437 0.03387 0.01021 2.39973 D52 -0.14730 0.00363 -0.02023 0.04771 0.02561 -0.12169 D53 -0.00020 0.00280 -0.02362 -0.01630 -0.04396 -0.04417 D54 -3.11090 -0.00059 -0.01379 -0.04489 -0.05935 3.11294 D55 2.58668 0.00141 -0.02919 -0.03124 -0.06227 2.52440 D56 -0.52402 -0.00198 -0.01936 -0.05982 -0.07766 -0.60168 D57 -0.04408 -0.00227 0.01649 0.01555 0.03600 -0.00808 D58 3.06997 0.00079 0.00771 0.04113 0.04980 3.11977 Item Value Threshold Converged? Maximum Force 0.024150 0.000450 NO RMS Force 0.004660 0.000300 NO Maximum Displacement 0.247188 0.001800 NO RMS Displacement 0.050526 0.001200 NO Predicted change in Energy=-9.608280D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.397562 -0.700716 -0.370259 2 6 0 1.201934 0.791703 -0.665174 3 1 0 1.757173 -0.759878 0.617837 4 1 0 1.962440 -1.222725 -1.123197 5 1 0 0.971133 0.946862 -1.715717 6 1 0 2.101545 1.342248 -0.420477 7 1 0 0.010513 2.369609 0.362708 8 1 0 -2.129482 1.192825 -0.015963 9 1 0 -2.107631 -1.255887 -0.266663 10 1 0 0.040048 -2.467004 -0.019656 11 6 0 0.017882 1.320842 0.132818 12 6 0 -1.202102 0.658174 -0.099964 13 6 0 -1.187569 -0.703787 -0.230171 14 6 0 0.026228 -1.393660 -0.035111 15 6 0 1.490977 -1.463918 2.477753 16 6 0 0.115044 -0.958427 2.119578 17 6 0 0.205615 0.454027 2.146121 18 6 0 1.619515 0.820372 2.408608 19 8 0 2.329629 -0.376901 2.591000 20 1 0 -0.707309 -1.449140 2.605304 21 1 0 -0.554373 1.099147 2.533062 22 8 0 1.866779 -2.585784 2.632443 23 8 0 2.151403 1.882643 2.487697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533805 0.000000 3 H 1.053164 2.088495 0.000000 4 H 1.076335 2.201380 1.813164 0.000000 5 H 2.169473 1.086731 2.996047 2.457820 0.000000 6 H 2.161438 1.082717 2.369731 2.663128 1.764032 7 H 3.447904 2.228410 3.592994 4.350034 2.695710 8 H 4.018838 3.417705 4.395548 4.879004 3.544500 9 H 3.550398 3.912116 3.995632 4.159354 4.053474 10 H 2.255114 3.519352 2.503835 2.541972 3.924031 11 C 2.498659 1.522747 2.754954 3.439275 2.113205 12 C 2.945826 2.473193 3.359080 3.820878 2.723408 13 C 2.588926 2.852270 3.064926 3.315018 3.097012 14 C 1.572594 2.560288 1.955554 2.227569 3.032380 15 C 2.949978 3.879350 2.006444 3.639683 4.864904 16 C 2.812570 3.463975 2.234107 3.741432 4.367207 17 C 3.014355 3.001675 2.493301 4.072637 3.967707 18 C 3.175700 3.102150 2.392279 4.094569 4.176896 19 O 3.121323 3.638681 2.089916 3.826945 4.705919 20 H 3.720833 4.400297 3.240182 4.591355 5.218163 21 H 3.934314 3.661673 3.530907 5.009358 4.516911 22 O 3.576291 4.766939 2.721135 3.996487 5.673470 23 O 3.925548 3.468751 3.261090 4.766296 4.465133 6 7 8 9 10 6 H 0.000000 7 H 2.457898 0.000000 8 H 4.252946 2.471394 0.000000 9 H 4.948851 4.245805 2.461609 0.000000 10 H 4.349807 4.851793 4.254553 2.477971 0.000000 11 C 2.155979 1.073693 2.156315 3.364063 3.790977 12 C 3.388918 2.147909 1.073751 2.124005 3.363944 13 C 3.878240 3.351518 2.128432 1.073620 2.158771 14 C 3.455523 3.784271 3.367100 2.150803 1.073543 15 C 4.080085 4.621809 5.136597 4.530461 3.057520 16 C 3.961207 3.764750 3.771779 3.274586 2.618730 17 C 3.312236 2.624516 3.266972 3.754523 3.640113 18 C 2.916921 3.028982 4.480206 5.035826 4.381555 19 O 3.475124 4.229291 5.398515 5.350526 4.052929 20 H 4.983659 4.486352 3.984168 3.201007 2.912903 21 H 3.979496 2.577519 2.997878 3.974576 4.425736 22 O 4.980448 5.757893 6.104264 5.096015 3.222527 23 O 2.958376 3.055508 5.007009 5.964582 5.446473 11 12 13 14 15 11 C 0.000000 12 C 1.407720 0.000000 13 C 2.384113 1.368248 0.000000 14 C 2.719704 2.392284 1.409708 0.000000 15 C 3.927291 4.289589 3.883975 2.909452 0.000000 16 C 3.025181 3.045429 2.698696 2.200000 1.508974 17 C 2.200000 2.658617 2.988020 2.864245 2.332519 18 C 2.827529 3.778991 4.143180 3.662276 2.288948 19 O 3.777454 4.559144 4.520679 3.638120 1.377595 20 H 3.783105 3.464689 2.970879 2.740976 2.202033 21 H 2.477457 2.747151 3.359608 3.625838 3.279606 22 O 4.992821 5.235202 4.589717 3.453205 1.193205 23 O 3.226916 4.409231 5.022466 4.649203 3.411118 16 17 18 19 20 16 C 0.000000 17 C 1.415603 0.000000 18 C 2.347573 1.483988 0.000000 19 O 2.337691 2.323745 1.403919 0.000000 20 H 1.073776 2.160167 3.256299 3.220698 0.000000 21 H 2.202884 1.069339 2.195221 3.240299 2.553894 22 O 2.445382 3.498059 3.422446 2.257236 2.814005 23 O 3.514818 2.437972 1.190621 2.268914 4.391679 21 22 23 21 H 0.000000 22 O 4.410279 0.000000 23 O 2.817294 4.479821 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.697800 -0.548943 1.512596 2 6 0 1.411969 0.801317 1.373607 3 1 0 -0.286419 -0.396947 1.170010 4 1 0 0.808305 -1.001889 2.482712 5 1 0 2.391459 0.765956 1.843004 6 1 0 0.828125 1.583142 1.842810 7 1 0 1.726498 2.147171 -0.374409 8 1 0 2.992866 0.439707 -1.634833 9 1 0 2.560675 -1.938910 -1.171248 10 1 0 0.794624 -2.540701 0.459474 11 6 0 1.636312 1.113088 -0.099902 12 6 0 2.373234 0.145519 -0.808726 13 6 0 2.124376 -1.175747 -0.554899 14 6 0 1.082485 -1.514321 0.332292 15 6 0 -1.727107 -0.914296 -0.127135 16 6 0 -0.510183 -0.812902 -1.013598 17 6 0 -0.231802 0.570391 -1.127342 18 6 0 -1.180501 1.304808 -0.253945 19 8 0 -2.040327 0.352139 0.315362 20 1 0 -0.516115 -1.429568 -1.892622 21 1 0 0.084254 1.048958 -2.029875 22 8 0 -2.348476 -1.880715 0.194851 23 8 0 -1.291668 2.467275 -0.021801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2272109 0.8683903 0.6712615 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 821.4424020026 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= 3.39D-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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999148 0.018801 -0.005078 0.036397 Ang= 4.73 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) = -605.574683473 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0022 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 -0.040013900 -0.000844058 0.019304845 2 6 0.002937846 -0.001180874 0.001928030 3 1 0.041851125 0.001360196 -0.014843467 4 1 0.001493637 -0.002042800 0.003178532 5 1 0.001206227 0.001295899 0.001106104 6 1 0.000156543 -0.001233060 -0.000955623 7 1 0.000220667 -0.000450131 0.000338883 8 1 -0.000006701 -0.001232208 0.001125354 9 1 0.000434231 0.000316769 -0.000653888 10 1 -0.001398785 0.000410787 -0.000198996 11 6 -0.009708064 -0.014722942 0.016705730 12 6 0.002471273 0.001107914 -0.003005634 13 6 0.002491991 -0.005165502 -0.003768268 14 6 -0.003569487 0.010839512 0.009511212 15 6 -0.015083078 -0.013698769 0.001795333 16 6 0.004441666 0.007639227 -0.008304656 17 6 0.004707579 0.012774440 -0.019211204 18 6 -0.002223870 0.000254094 0.009422845 19 8 0.004514091 0.008033887 -0.002801455 20 1 0.000012017 -0.005100312 -0.012193577 21 1 0.002310175 -0.001161274 -0.000166164 22 8 0.001016691 0.002071212 0.002460363 23 8 0.001738126 0.000727992 -0.000774299 ------------------------------------------------------------------- Cartesian Forces: Max 0.041851125 RMS 0.009607443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026510720 RMS 0.006866114 Search for a local minimum. Step number 11 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.03D-02 DEPred=-9.61D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 7.34D-01 DXNew= 5.0454D+00 2.2022D+00 Trust test= 1.07D+00 RLast= 7.34D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00448 0.00871 0.01118 0.01515 0.01625 Eigenvalues --- 0.01760 0.02044 0.02160 0.02324 0.02540 Eigenvalues --- 0.02788 0.03109 0.03433 0.03665 0.04207 Eigenvalues --- 0.04788 0.05690 0.06192 0.07657 0.08979 Eigenvalues --- 0.09367 0.10066 0.10655 0.11890 0.13264 Eigenvalues --- 0.13586 0.14131 0.14963 0.15636 0.15884 Eigenvalues --- 0.16767 0.19846 0.20391 0.21217 0.22944 Eigenvalues --- 0.23868 0.25005 0.28639 0.29295 0.30205 Eigenvalues --- 0.31260 0.31791 0.33273 0.34062 0.34090 Eigenvalues --- 0.35016 0.35062 0.35069 0.35074 0.35328 Eigenvalues --- 0.36107 0.41506 0.42997 0.45004 0.48281 Eigenvalues --- 0.51998 0.56797 0.70410 1.03582 1.06331 Eigenvalues --- 1.098211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.41271643D-02 EMin= 4.47883838D-03 Quartic linear search produced a step of 0.45634. Iteration 1 RMS(Cart)= 0.05979942 RMS(Int)= 0.01092474 Iteration 2 RMS(Cart)= 0.00837691 RMS(Int)= 0.00562269 Iteration 3 RMS(Cart)= 0.00095451 RMS(Int)= 0.00561838 Iteration 4 RMS(Cart)= 0.00002836 RMS(Int)= 0.00561838 Iteration 5 RMS(Cart)= 0.00000225 RMS(Int)= 0.00561838 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.00561838 Iteration 1 RMS(Cart)= 0.00296395 RMS(Int)= 0.00050292 Iteration 2 RMS(Cart)= 0.00032181 RMS(Int)= 0.00052624 Iteration 3 RMS(Cart)= 0.00003574 RMS(Int)= 0.00053147 Iteration 4 RMS(Cart)= 0.00000396 RMS(Int)= 0.00053208 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.00053215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89847 -0.00212 -0.00208 -0.00329 0.00165 2.90013 R2 1.99019 0.00783 0.01792 0.02188 0.04902 2.03921 R3 2.03398 -0.00045 0.00112 0.00289 0.00401 2.03799 R4 2.97177 -0.00017 -0.00572 -0.03891 -0.04300 2.92877 R5 2.05362 -0.00114 0.00029 -0.00257 -0.00227 2.05135 R6 2.04604 -0.00071 -0.00107 -0.00325 -0.00432 2.04172 R7 2.87758 0.00430 -0.00921 -0.00279 -0.01718 2.86040 R8 3.79163 0.00355 0.10287 0.10769 0.22120 4.01283 R9 2.02899 -0.00037 -0.00041 -0.00019 -0.00059 2.02839 R10 2.02910 -0.00052 -0.00050 -0.00117 -0.00167 2.02743 R11 2.02885 -0.00051 -0.00048 -0.00197 -0.00244 2.02640 R12 2.02870 -0.00043 -0.00064 -0.00036 -0.00099 2.02771 R13 2.66021 -0.00293 0.00355 -0.00706 -0.00617 2.65404 R14 4.15740 -0.02078 0.00000 0.00000 0.00000 4.15740 R15 2.58561 -0.00466 -0.00811 -0.00429 -0.01078 2.57483 R16 2.66396 -0.00766 0.00953 -0.00278 0.01123 2.67519 R17 4.15740 -0.01816 0.00000 0.00000 0.00000 4.15740 R18 2.85155 -0.00257 -0.00208 0.01415 0.00779 2.85933 R19 2.60328 0.01034 0.00397 0.02490 0.02743 2.63070 R20 2.25483 -0.00131 0.00313 0.00136 0.00450 2.25933 R21 2.67510 0.00768 0.01301 0.01462 0.02372 2.69883 R22 2.02914 -0.00319 0.00040 -0.01150 -0.01109 2.01805 R23 2.80433 -0.00432 0.00252 0.00044 0.00196 2.80629 R24 2.02076 -0.00240 -0.00298 -0.00889 -0.01188 2.00888 R25 2.65302 -0.00621 0.00651 0.00472 0.00765 2.66067 R26 2.24995 0.00137 0.00005 0.00034 0.00040 2.25034 A1 1.85314 0.00126 -0.00213 0.01578 0.03483 1.88797 A2 1.98705 0.00643 -0.01349 0.00402 -0.01940 1.96765 A3 1.93746 -0.00504 -0.00003 -0.00544 -0.01014 1.92733 A4 2.03742 -0.01255 -0.00869 -0.06991 -0.08971 1.94771 A5 1.64392 0.01773 0.03133 0.08610 0.11045 1.75436 A6 1.97472 -0.00652 0.00130 -0.01778 -0.00836 1.96636 A7 1.93038 0.00329 -0.00228 0.00617 0.00002 1.93040 A8 1.92339 -0.00265 0.00015 -0.00103 -0.00201 1.92138 A9 1.91402 -0.00123 -0.00088 -0.00130 0.00683 1.92086 A10 1.89900 -0.00073 0.00089 -0.01060 -0.00841 1.89058 A11 1.86695 -0.00473 0.00198 -0.01365 -0.01562 1.85132 A12 1.92938 0.00610 0.00019 0.02024 0.01873 1.94811 A13 2.57570 -0.02651 -0.07381 -0.13965 -0.20449 2.37121 A14 2.04537 0.00041 0.00072 0.00209 0.00409 2.04947 A15 2.00826 -0.00020 -0.00298 -0.00551 -0.00925 1.99901 A16 2.08205 -0.00110 -0.00494 -0.00658 -0.01087 2.07118 A17 2.09575 0.00094 -0.00037 0.00610 0.00618 2.10193 A18 2.10861 -0.00083 0.00559 0.00433 0.01097 2.11958 A19 2.06588 -0.00020 -0.00659 -0.00854 -0.01645 2.04943 A20 2.10135 0.00079 0.00346 0.00535 0.00642 2.10777 A21 2.08395 0.00111 -0.00188 -0.00609 -0.01140 2.07254 A22 2.07499 -0.00208 -0.00015 0.00088 0.00757 2.08256 A23 2.01795 -0.00184 0.00007 0.00675 0.00963 2.02758 A24 2.10100 0.00612 -0.00457 0.00296 -0.00443 2.09657 A25 2.09712 -0.00479 -0.00251 -0.01787 -0.02290 2.07422 A26 1.35247 -0.01707 0.03109 0.01144 0.05430 1.40676 A27 1.28550 0.01634 -0.03900 -0.03762 -0.07065 1.21486 A28 1.99139 -0.00034 -0.00090 0.02321 0.00864 2.00002 A29 1.88629 -0.00466 -0.00076 -0.01933 -0.01368 1.87261 A30 2.25611 0.01065 0.00030 0.02143 0.01819 2.27430 A31 2.14064 -0.00600 0.00039 -0.00192 -0.00440 2.13624 A32 1.84570 -0.00228 0.00306 0.01596 0.01211 1.85780 A33 2.02402 0.00313 -0.00100 0.04461 0.04446 2.06849 A34 2.09036 0.00105 -0.01352 0.02724 0.01018 2.10054 A35 1.88661 0.00485 -0.00492 -0.00839 -0.00822 1.87840 A36 2.16912 -0.00238 -0.00265 -0.00328 -0.00708 2.16204 A37 2.05354 -0.00262 0.00268 0.00244 0.00268 2.05621 A38 1.86959 -0.00383 0.00136 0.00743 0.00655 1.87615 A39 2.28847 0.00314 0.00132 -0.00183 0.00003 2.28850 A40 2.12502 0.00076 -0.00255 -0.00499 -0.00700 2.11802 A41 1.93298 0.00593 0.00082 0.00689 0.00423 1.93721 D1 2.99605 -0.01219 -0.04564 -0.07124 -0.11943 2.87662 D2 0.89556 -0.01168 -0.04537 -0.06133 -0.10767 0.78789 D3 -1.23221 -0.01676 -0.04513 -0.08507 -0.13441 -1.36661 D4 0.73024 -0.00140 -0.02128 0.00540 -0.01589 0.71435 D5 -1.37025 -0.00089 -0.02101 0.01532 -0.00413 -1.37438 D6 2.78517 -0.00597 -0.02076 -0.00842 -0.03087 2.75430 D7 -1.52223 0.00660 -0.01120 0.03142 0.01987 -1.50236 D8 2.66046 0.00711 -0.01094 0.04133 0.03164 2.69210 D9 0.53269 0.00203 -0.01069 0.01760 0.00490 0.53760 D10 2.11717 -0.01292 -0.09115 -0.04241 -0.11528 2.00188 D11 -1.92963 -0.01271 -0.11888 -0.07670 -0.17747 -2.10709 D12 0.13972 -0.01398 -0.10122 -0.06978 -0.15819 -0.01847 D13 2.92583 -0.00282 0.00216 -0.02713 -0.03200 2.89383 D14 0.16896 -0.00026 0.02319 -0.00083 0.01884 0.18779 D15 -1.45303 0.00515 0.01294 0.02613 0.05435 -1.39868 D16 2.07328 0.00771 0.03397 0.05243 0.10519 2.17847 D17 0.66680 -0.00177 0.01983 -0.01286 0.00962 0.67642 D18 -2.09007 0.00079 0.04086 0.01344 0.06045 -2.02962 D19 2.69749 -0.00126 0.00098 0.00381 0.00653 2.70402 D20 -1.00362 -0.00314 -0.01336 -0.01549 -0.02382 -1.02744 D21 -1.49161 -0.00078 -0.00109 0.00245 0.00114 -1.49047 D22 1.09046 -0.00266 -0.01543 -0.01685 -0.02921 1.06126 D23 0.57331 -0.00110 0.00125 -0.00723 -0.00812 0.56519 D24 -3.12780 -0.00298 -0.01309 -0.02653 -0.03846 3.11692 D25 -0.78565 -0.01588 0.10677 0.02536 0.12784 -0.65781 D26 -2.76393 -0.01180 0.10433 0.03762 0.14229 -2.62163 D27 1.44243 -0.01093 0.11851 0.05488 0.17204 1.61446 D28 -2.60398 0.00006 0.01536 0.00170 0.01357 -2.59042 D29 0.70839 0.00071 0.02445 -0.01104 0.00786 0.71625 D30 -0.03442 -0.00135 0.00254 -0.01506 -0.01207 -0.04649 D31 -3.00523 -0.00069 0.01163 -0.02781 -0.01778 -3.02301 D32 0.01800 0.00013 0.00534 0.01126 0.01783 0.03583 D33 -2.89399 0.00090 -0.00123 0.01140 0.00605 -2.88794 D34 2.98750 -0.00035 -0.00435 0.02427 0.02308 3.01057 D35 0.07551 0.00042 -0.01092 0.02441 0.01129 0.08680 D36 2.84322 -0.00155 -0.02044 -0.02511 -0.04437 2.79885 D37 0.10375 0.00033 0.00108 -0.00328 0.00054 0.10429 D38 -0.52565 -0.00235 -0.01318 -0.02374 -0.03050 -0.55615 D39 3.01806 -0.00047 0.00834 -0.00190 0.01441 3.03247 D40 -1.26550 -0.01301 0.02362 0.04846 0.06058 -1.20492 D41 2.65573 -0.01506 0.04096 -0.04589 -0.01152 2.64421 D42 -0.07983 -0.00060 -0.00614 0.01873 0.01064 -0.06919 D43 -2.44178 -0.00266 0.01121 -0.07562 -0.06146 -2.50324 D44 3.07988 0.00011 0.00066 0.00775 0.00211 3.08199 D45 0.71793 -0.00194 0.01801 -0.08660 -0.06999 0.64794 D46 1.28515 -0.00629 0.01118 0.01886 0.04396 1.32911 D47 0.05402 0.00376 -0.00673 0.01456 0.00711 0.06113 D48 -3.10422 0.00331 -0.01298 0.02497 0.01510 -3.08912 D49 0.07373 -0.00172 0.01577 -0.04234 -0.02281 0.05092 D50 -2.44769 -0.00094 0.02280 -0.02841 -0.00438 -2.45207 D51 2.39973 0.00146 0.00466 0.06557 0.06952 2.46925 D52 -0.12169 0.00225 0.01169 0.07951 0.08796 -0.03373 D53 -0.04417 0.00411 -0.02006 0.05289 0.02824 -0.01593 D54 3.11294 -0.00071 -0.02708 0.00596 -0.02233 3.09061 D55 2.52440 0.00323 -0.02842 0.03804 0.00744 2.53184 D56 -0.60168 -0.00159 -0.03544 -0.00889 -0.04313 -0.64481 D57 -0.00808 -0.00486 0.01643 -0.04134 -0.02168 -0.02976 D58 3.11977 -0.00056 0.02272 0.00026 0.02299 -3.14043 Item Value Threshold Converged? Maximum Force 0.023723 0.000450 NO RMS Force 0.006439 0.000300 NO Maximum Displacement 0.289980 0.001800 NO RMS Displacement 0.056751 0.001200 NO Predicted change in Energy=-1.091290D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400905 -0.671799 -0.356346 2 6 0 1.161321 0.811925 -0.666840 3 1 0 1.910624 -0.739066 0.592401 4 1 0 1.946395 -1.178190 -1.136783 5 1 0 0.898945 0.946044 -1.711610 6 1 0 2.056493 1.382421 -0.465512 7 1 0 -0.053040 2.377420 0.340413 8 1 0 -2.161793 1.162071 -0.038832 9 1 0 -2.063783 -1.293733 -0.294004 10 1 0 0.079659 -2.447548 -0.007989 11 6 0 -0.018298 1.325293 0.130728 12 6 0 -1.223933 0.645685 -0.108180 13 6 0 -1.166412 -0.710106 -0.230840 14 6 0 0.063831 -1.374649 -0.009601 15 6 0 1.452036 -1.509155 2.517474 16 6 0 0.097483 -0.945240 2.147822 17 6 0 0.238610 0.475921 2.143826 18 6 0 1.661798 0.787239 2.431776 19 8 0 2.332668 -0.436008 2.621437 20 1 0 -0.774744 -1.399736 2.563845 21 1 0 -0.500024 1.145762 2.512358 22 8 0 1.796454 -2.640056 2.695975 23 8 0 2.241761 1.826129 2.481060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534681 0.000000 3 H 1.079102 2.133709 0.000000 4 H 1.078458 2.190376 1.784429 0.000000 5 H 2.169359 1.085530 3.028458 2.437200 0.000000 6 H 2.159059 1.080431 2.375114 2.649426 1.755877 7 H 3.449227 2.222612 3.692148 4.338457 2.676922 8 H 4.019542 3.400012 4.538431 4.853815 3.494706 9 H 3.520618 3.869638 4.109656 4.099408 3.975420 10 H 2.240609 3.496890 2.575230 2.523915 3.884587 11 C 2.497950 1.513658 2.862771 3.425497 2.092695 12 C 2.947393 2.455437 3.497684 3.799411 2.677277 13 C 2.570669 2.815141 3.185391 3.275577 3.033350 14 C 1.549837 2.533289 2.043774 2.202993 2.996642 15 C 2.993764 3.951175 2.123498 3.702367 4.921287 16 C 2.836290 3.484494 2.397774 3.776423 4.372015 17 C 2.986479 2.977270 2.584326 4.051544 3.939727 18 C 3.157607 3.138870 2.403086 4.083934 4.216018 19 O 3.129053 3.707041 2.094505 3.850228 4.768745 20 H 3.713605 4.367736 3.396215 4.598731 5.155912 21 H 3.891854 3.602612 3.612483 4.970106 4.454089 22 O 3.653376 4.860873 2.837573 4.104822 5.752603 23 O 3.872669 3.479258 3.202641 4.711896 4.489565 6 7 8 9 10 6 H 0.000000 7 H 2.467725 0.000000 8 H 4.245533 2.463279 0.000000 9 H 4.916085 4.233549 2.470970 0.000000 10 H 4.334266 4.839350 4.249048 2.451007 0.000000 11 C 2.159519 1.073380 2.156378 3.350180 3.776661 12 C 3.381074 2.138021 1.072868 2.121608 3.358196 13 C 3.849787 3.331478 2.129013 1.072327 2.149665 14 C 3.432199 3.770171 3.374790 2.148063 1.073017 15 C 4.198189 4.702161 5.170098 4.506861 3.023568 16 C 4.010642 3.785427 3.785043 3.279487 2.627693 17 C 3.306825 2.636865 3.316132 3.791531 3.633489 18 C 2.984008 3.137378 4.567740 5.063622 4.349651 19 O 3.593357 4.337056 5.461783 5.344555 4.004525 20 H 4.993327 4.442006 3.906493 3.136902 2.905554 21 H 3.931857 2.536557 3.044719 4.033875 4.427195 22 O 5.122787 5.843318 6.132133 5.064976 3.208717 23 O 2.985547 3.186284 5.116847 5.997685 5.397626 11 12 13 14 15 11 C 0.000000 12 C 1.404458 0.000000 13 C 2.364688 1.362542 0.000000 14 C 2.704834 2.397875 1.415649 0.000000 15 C 3.986544 4.324142 3.879173 2.886402 0.000000 16 C 3.039309 3.060512 2.703841 2.200000 1.513095 17 C 2.200000 2.690611 3.003296 2.844716 2.356384 18 C 2.899490 3.846928 4.162972 3.631470 2.307546 19 O 3.851345 4.611972 4.522629 3.598754 1.392108 20 H 3.730691 3.394884 2.905040 2.706744 2.229950 21 H 2.436484 2.764298 3.378380 3.609804 3.295323 22 O 5.059428 5.270874 4.590156 3.453024 1.195585 23 O 3.298904 4.484267 5.040093 4.603450 3.427697 16 17 18 19 20 16 C 0.000000 17 C 1.428157 0.000000 18 C 2.351424 1.485024 0.000000 19 O 2.340871 2.333411 1.407968 0.000000 20 H 1.067906 2.172877 3.276742 3.253936 0.000000 21 H 2.205038 1.063054 2.192831 3.246235 2.560798 22 O 2.461579 3.527188 3.440099 2.269561 2.857781 23 O 3.519866 2.439139 1.190831 2.268311 4.417280 21 22 23 21 H 0.000000 22 O 4.431698 0.000000 23 O 2.825113 4.493472 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700748 -0.473606 1.522547 2 6 0 1.485097 0.828202 1.309622 3 1 0 -0.340583 -0.276110 1.319848 4 1 0 0.841547 -0.888674 2.507923 5 1 0 2.474287 0.754672 1.750611 6 1 0 0.966493 1.654164 1.774561 7 1 0 1.850754 2.081155 -0.489380 8 1 0 3.034989 0.268814 -1.664433 9 1 0 2.499192 -2.064398 -1.052278 10 1 0 0.715856 -2.502139 0.571153 11 6 0 1.702240 1.067479 -0.169147 12 6 0 2.400387 0.043148 -0.829328 13 6 0 2.088660 -1.241799 -0.500301 14 6 0 1.020782 -1.488427 0.395732 15 6 0 -1.758404 -0.911100 -0.127845 16 6 0 -0.532191 -0.813849 -1.008981 17 6 0 -0.221219 0.575842 -1.117092 18 6 0 -1.184627 1.319680 -0.266300 19 8 0 -2.056061 0.376196 0.310599 20 1 0 -0.467610 -1.449434 -1.864717 21 1 0 0.110541 1.040796 -2.013661 22 8 0 -2.405915 -1.863209 0.194087 23 8 0 -1.274812 2.480479 -0.016319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2331546 0.8552608 0.6620263 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 818.9753146129 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= 3.38D-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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999878 0.012211 -0.001698 0.009588 Ang= 1.79 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) = -605.586232083 A.U. after 15 cycles NFock= 15 Conv=0.52D-08 -V/T= 2.0024 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 -0.017146563 -0.002329985 0.026323491 2 6 0.007868491 -0.001159258 0.000560833 3 1 0.018448945 0.003161361 -0.023966713 4 1 -0.001426156 -0.001505934 -0.000230099 5 1 0.002272172 -0.000499398 -0.000588208 6 1 0.000387848 0.000476725 0.001054230 7 1 0.001461514 -0.000073916 0.001239407 8 1 -0.000517269 -0.001354659 0.000657333 9 1 -0.000741670 0.000143256 -0.000170437 10 1 -0.000214054 -0.000287042 0.000814348 11 6 -0.005850267 -0.009338953 0.021415562 12 6 0.001628241 0.000700351 -0.000459485 13 6 0.002704037 -0.010556129 -0.003070462 14 6 -0.007558742 0.007960199 0.015007666 15 6 -0.012757002 -0.005575564 0.004552438 16 6 0.011664318 0.015477950 -0.021079006 17 6 0.004526083 0.001199942 -0.017147056 18 6 -0.000091355 -0.001508340 -0.000332341 19 8 -0.002580469 0.001675219 -0.002531715 20 1 0.000156526 -0.007100311 -0.007596200 21 1 -0.000806094 0.001152591 0.003800640 22 8 -0.001900001 0.008563655 -0.000435505 23 8 0.000471468 0.000778240 0.002181283 ------------------------------------------------------------------- Cartesian Forces: Max 0.026323491 RMS 0.008194396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024792663 RMS 0.005855394 Search for a local minimum. Step number 12 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.15D-02 DEPred=-1.09D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.12D-01 DXNew= 5.0454D+00 1.8353D+00 Trust test= 1.06D+00 RLast= 6.12D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00441 0.00949 0.01100 0.01539 0.01635 Eigenvalues --- 0.01771 0.02051 0.02140 0.02342 0.02561 Eigenvalues --- 0.02776 0.03091 0.03556 0.03862 0.04237 Eigenvalues --- 0.04727 0.05259 0.05918 0.07372 0.09049 Eigenvalues --- 0.09307 0.10002 0.10938 0.11830 0.13142 Eigenvalues --- 0.13485 0.14111 0.14732 0.15672 0.15852 Eigenvalues --- 0.16446 0.19739 0.21064 0.21570 0.22984 Eigenvalues --- 0.24250 0.24997 0.29123 0.29492 0.30275 Eigenvalues --- 0.31362 0.31778 0.33275 0.34054 0.34106 Eigenvalues --- 0.35012 0.35061 0.35069 0.35079 0.35335 Eigenvalues --- 0.36858 0.41483 0.42901 0.44866 0.47123 Eigenvalues --- 0.51271 0.57144 0.64942 0.90038 1.06204 Eigenvalues --- 1.070111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.14187982D-02 EMin= 4.41376018D-03 Quartic linear search produced a step of 0.63867. Iteration 1 RMS(Cart)= 0.04532733 RMS(Int)= 0.01045240 Iteration 2 RMS(Cart)= 0.01340706 RMS(Int)= 0.00607554 Iteration 3 RMS(Cart)= 0.00120498 RMS(Int)= 0.00607147 Iteration 4 RMS(Cart)= 0.00005686 RMS(Int)= 0.00607146 Iteration 5 RMS(Cart)= 0.00000385 RMS(Int)= 0.00607146 Iteration 6 RMS(Cart)= 0.00000024 RMS(Int)= 0.00607146 Iteration 1 RMS(Cart)= 0.00319843 RMS(Int)= 0.00054516 Iteration 2 RMS(Cart)= 0.00035938 RMS(Int)= 0.00057146 Iteration 3 RMS(Cart)= 0.00004128 RMS(Int)= 0.00057761 Iteration 4 RMS(Cart)= 0.00000473 RMS(Int)= 0.00057835 Iteration 5 RMS(Cart)= 0.00000054 RMS(Int)= 0.00057843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90013 -0.00300 0.00106 -0.00326 0.00518 2.90531 R2 2.03921 -0.00750 0.03130 -0.02746 0.01098 2.05018 R3 2.03799 0.00015 0.00256 0.00433 0.00689 2.04488 R4 2.92877 0.00337 -0.02747 -0.00363 -0.02873 2.90004 R5 2.05135 -0.00004 -0.00145 0.00179 0.00035 2.05170 R6 2.04172 0.00077 -0.00276 0.00417 0.00142 2.04313 R7 2.86040 0.00618 -0.01097 0.01567 -0.00077 2.85963 R8 4.01283 0.00108 0.14127 0.10302 0.25301 4.26584 R9 2.02839 0.00012 -0.00038 0.00186 0.00149 2.02989 R10 2.02743 -0.00016 -0.00107 0.00065 -0.00042 2.02701 R11 2.02640 0.00055 -0.00156 0.00325 0.00169 2.02809 R12 2.02771 0.00029 -0.00064 0.00284 0.00221 2.02992 R13 2.65404 0.00302 -0.00394 0.01124 0.00408 2.65813 R14 4.15740 -0.02479 0.00000 0.00000 0.00000 4.15740 R15 2.57483 0.00126 -0.00689 0.01216 0.00626 2.58109 R16 2.67519 -0.00857 0.00717 -0.00486 0.00684 2.68203 R17 4.15740 -0.02170 0.00000 0.00000 0.00000 4.15740 R18 2.85933 -0.00783 0.00497 -0.04041 -0.04027 2.81907 R19 2.63070 0.00064 0.01752 -0.00602 0.00976 2.64046 R20 2.25933 -0.00871 0.00287 -0.00943 -0.00656 2.25277 R21 2.69883 -0.00359 0.01515 -0.01497 -0.00391 2.69492 R22 2.01805 -0.00007 -0.00708 0.00717 0.00009 2.01814 R23 2.80629 -0.00565 0.00125 -0.01171 -0.01051 2.79578 R24 2.00888 0.00260 -0.00759 0.01441 0.00683 2.01571 R25 2.66067 -0.00745 0.00489 -0.00627 -0.00412 2.65655 R26 2.25034 0.00100 0.00025 0.00054 0.00080 2.25114 A1 1.88797 -0.00083 0.02225 -0.04207 -0.00504 1.88294 A2 1.96765 0.00323 -0.01239 -0.00505 -0.02941 1.93824 A3 1.92733 0.00080 -0.00647 0.01305 0.00084 1.92816 A4 1.94771 -0.00611 -0.05729 -0.02771 -0.09410 1.85361 A5 1.75436 0.01000 0.07054 0.09761 0.16006 1.91442 A6 1.96636 -0.00643 -0.00534 -0.02702 -0.02241 1.94396 A7 1.93040 0.00068 0.00001 -0.01276 -0.01687 1.91353 A8 1.92138 0.00058 -0.00128 0.00432 0.00145 1.92283 A9 1.92086 -0.00390 0.00436 -0.00885 0.00561 1.92647 A10 1.89058 -0.00061 -0.00537 0.00183 -0.00217 1.88841 A11 1.85132 -0.00063 -0.00998 0.01500 0.00108 1.85241 A12 1.94811 0.00391 0.01196 0.00062 0.01014 1.95824 A13 2.37121 -0.02012 -0.13060 -0.12343 -0.23714 2.13407 A14 2.04947 -0.00054 0.00261 0.00049 0.00435 2.05382 A15 1.99901 -0.00030 -0.00591 -0.00122 -0.00702 1.99199 A16 2.07118 0.00093 -0.00694 0.01253 0.00607 2.07724 A17 2.10193 0.00039 0.00395 0.00102 0.00561 2.10754 A18 2.11958 -0.00234 0.00701 -0.01104 -0.00273 2.11685 A19 2.04943 0.00190 -0.01050 0.00933 -0.00285 2.04658 A20 2.10777 0.00128 0.00410 0.00427 0.00574 2.11351 A21 2.07254 0.00240 -0.00728 0.00389 -0.00709 2.06545 A22 2.08256 -0.00390 0.00484 -0.01299 -0.00080 2.08176 A23 2.02758 -0.00165 0.00615 0.00723 0.01627 2.04384 A24 2.09657 0.00414 -0.00283 0.00148 -0.00347 2.09310 A25 2.07422 -0.00264 -0.01462 -0.00073 -0.01816 2.05606 A26 1.40676 -0.00830 0.03468 0.03664 0.08025 1.48702 A27 1.21486 0.01384 -0.04512 -0.02840 -0.06578 1.14907 A28 2.00002 -0.00536 0.00552 -0.00873 -0.01696 1.98306 A29 1.87261 -0.00251 -0.00874 -0.00688 -0.00934 1.86327 A30 2.27430 0.00759 0.01161 0.00864 0.01680 2.29110 A31 2.13624 -0.00508 -0.00281 -0.00169 -0.00745 2.12879 A32 1.85780 -0.00140 0.00773 0.01201 0.01150 1.86931 A33 2.06849 -0.00134 0.02840 -0.02897 0.00095 2.06944 A34 2.10054 0.00124 0.00650 0.00940 0.01399 2.11452 A35 1.87840 0.00437 -0.00525 -0.00619 -0.00673 1.87167 A36 2.16204 -0.00205 -0.00452 -0.00870 -0.01439 2.14765 A37 2.05621 -0.00234 0.00171 0.01009 0.00991 2.06612 A38 1.87615 -0.00484 0.00418 -0.00670 -0.00607 1.87007 A39 2.28850 0.00295 0.00002 0.00550 0.00335 2.29185 A40 2.11802 0.00193 -0.00447 0.00593 -0.00065 2.11737 A41 1.93721 0.00414 0.00270 0.00266 0.00175 1.93895 D1 2.87662 -0.00792 -0.07628 -0.11028 -0.18836 2.68826 D2 0.78789 -0.00797 -0.06876 -0.10722 -0.17602 0.61187 D3 -1.36661 -0.01065 -0.08584 -0.10492 -0.19377 -1.56038 D4 0.71435 -0.00170 -0.01015 -0.04092 -0.05072 0.66363 D5 -1.37438 -0.00174 -0.00263 -0.03787 -0.03838 -1.41276 D6 2.75430 -0.00442 -0.01971 -0.03557 -0.05612 2.69818 D7 -1.50236 0.00373 0.01269 -0.01135 -0.00005 -1.50241 D8 2.69210 0.00368 0.02021 -0.00830 0.01229 2.70439 D9 0.53760 0.00100 0.00313 -0.00600 -0.00545 0.53214 D10 2.00188 -0.00813 -0.07363 -0.02462 -0.07299 1.92889 D11 -2.10709 -0.00872 -0.11334 -0.07938 -0.16791 -2.27500 D12 -0.01847 -0.01326 -0.10103 -0.06815 -0.15381 -0.17228 D13 2.89383 -0.00073 -0.02044 0.03196 0.00423 2.89806 D14 0.18779 0.00035 0.01203 0.01276 0.02151 0.20930 D15 -1.39868 0.00354 0.03471 0.03718 0.08702 -1.31166 D16 2.17847 0.00462 0.06718 0.01798 0.10431 2.28277 D17 0.67642 -0.00067 0.00614 0.04934 0.05890 0.73531 D18 -2.02962 0.00042 0.03861 0.03014 0.07618 -1.95344 D19 2.70402 -0.00014 0.00417 -0.01038 -0.00459 2.69943 D20 -1.02744 0.00034 -0.01521 0.01292 0.00288 -1.02456 D21 -1.49047 -0.00180 0.00073 -0.02162 -0.02108 -1.51155 D22 1.06126 -0.00133 -0.01865 0.00168 -0.01361 1.04765 D23 0.56519 -0.00082 -0.00519 -0.01009 -0.01757 0.54762 D24 3.11692 -0.00034 -0.02456 0.01321 -0.01010 3.10682 D25 -0.65781 -0.01444 0.08164 0.05908 0.13686 -0.52096 D26 -2.62163 -0.01093 0.09088 0.07457 0.16719 -2.45445 D27 1.61446 -0.01071 0.10987 0.08404 0.19100 1.80546 D28 -2.59042 -0.00022 0.00866 -0.01720 -0.01225 -2.60267 D29 0.71625 0.00034 0.00502 -0.01152 -0.01220 0.70406 D30 -0.04649 -0.00027 -0.00771 0.00200 -0.00538 -0.05187 D31 -3.02301 0.00029 -0.01136 0.00768 -0.00532 -3.02833 D32 0.03583 0.00004 0.01139 -0.00500 0.00755 0.04338 D33 -2.88794 0.00086 0.00386 0.02010 0.01958 -2.86837 D34 3.01057 -0.00025 0.01474 -0.00951 0.00833 3.01890 D35 0.08680 0.00057 0.00721 0.01559 0.02036 0.10716 D36 2.79885 -0.00045 -0.02834 0.00756 -0.01985 2.77900 D37 0.10429 0.00036 0.00034 -0.01412 -0.01094 0.09334 D38 -0.55615 -0.00137 -0.01948 -0.01693 -0.02996 -0.58611 D39 3.03247 -0.00056 0.00920 -0.03861 -0.02105 3.01142 D40 -1.20492 -0.01537 0.03869 -0.06178 -0.03482 -1.23975 D41 2.64421 -0.01422 -0.00736 -0.05921 -0.07244 2.57177 D42 -0.06919 -0.00285 0.00679 -0.07529 -0.07133 -0.14051 D43 -2.50324 -0.00170 -0.03925 -0.07272 -0.10895 -2.61219 D44 3.08199 -0.00268 0.00135 -0.08332 -0.08879 2.99320 D45 0.64794 -0.00153 -0.04470 -0.08075 -0.12641 0.52153 D46 1.32911 0.00058 0.02807 0.05710 0.09831 1.42743 D47 0.06113 0.00283 0.00454 0.02399 0.02847 0.08961 D48 -3.08912 0.00276 0.00965 0.03132 0.04411 -3.04501 D49 0.05092 0.00228 -0.01457 0.09496 0.08522 0.13613 D50 -2.45207 0.00282 -0.00280 0.09816 0.09732 -2.35475 D51 2.46925 -0.00019 0.04440 0.07355 0.11760 2.58685 D52 -0.03373 0.00035 0.05617 0.07675 0.12970 0.09597 D53 -0.01593 -0.00062 0.01803 -0.08225 -0.06828 -0.08421 D54 3.09061 0.00082 -0.01426 0.07825 0.06295 -3.12963 D55 2.53184 -0.00120 0.00475 -0.09269 -0.08962 2.44222 D56 -0.64481 0.00023 -0.02755 0.06781 0.04161 -0.60319 D57 -0.02976 -0.00143 -0.01385 0.03470 0.02378 -0.00598 D58 -3.14043 -0.00274 0.01468 -0.10691 -0.09167 3.05108 Item Value Threshold Converged? Maximum Force 0.016312 0.000450 NO RMS Force 0.005071 0.000300 NO Maximum Displacement 0.320926 0.001800 NO RMS Displacement 0.049602 0.001200 NO Predicted change in Energy=-9.875310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400735 -0.687250 -0.350618 2 6 0 1.167543 0.802757 -0.649237 3 1 0 2.080450 -0.755734 0.492192 4 1 0 1.896258 -1.176762 -1.178741 5 1 0 0.900539 0.928039 -1.694123 6 1 0 2.070908 1.366399 -0.461648 7 1 0 -0.034421 2.373728 0.371072 8 1 0 -2.155722 1.156345 -0.018872 9 1 0 -2.047783 -1.300874 -0.316262 10 1 0 0.070013 -2.453183 -0.001711 11 6 0 -0.007271 1.322844 0.150293 12 6 0 -1.215443 0.645990 -0.096219 13 6 0 -1.154542 -0.711082 -0.238360 14 6 0 0.075536 -1.379013 -0.003616 15 6 0 1.415849 -1.492195 2.519930 16 6 0 0.085318 -0.928248 2.149688 17 6 0 0.209839 0.492155 2.175835 18 6 0 1.643103 0.803122 2.370435 19 8 0 2.309578 -0.419112 2.565865 20 1 0 -0.793988 -1.412568 2.514082 21 1 0 -0.513761 1.131321 2.629327 22 8 0 1.757805 -2.609098 2.758114 23 8 0 2.216409 1.843040 2.465150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537424 0.000000 3 H 1.084911 2.136622 0.000000 4 H 1.082106 2.174832 1.732977 0.000000 5 H 2.159712 1.085712 3.001208 2.384797 0.000000 6 H 2.163084 1.081180 2.326661 2.648093 1.755255 7 H 3.456891 2.225691 3.779006 4.328444 2.688717 8 H 4.019612 3.400952 4.675723 4.817388 3.492752 9 H 3.502855 3.856742 4.241826 4.039150 3.944509 10 H 2.238544 3.496428 2.677150 2.519886 3.871265 11 C 2.504769 1.513250 2.965798 3.411419 2.093289 12 C 2.947310 2.451332 3.629596 3.765230 2.666501 13 C 2.557853 2.802250 3.316756 3.226229 3.004882 14 C 1.534633 2.523772 2.157309 2.176431 2.976731 15 C 2.981310 3.920725 2.257386 3.743055 4.886851 16 C 2.835477 3.464328 2.599539 3.797328 4.345718 17 C 3.031863 2.999117 2.809104 4.108828 3.955203 18 C 3.111925 3.056890 2.479738 4.071938 4.133719 19 O 3.066556 3.624099 2.113275 3.842778 4.684837 20 H 3.680951 4.331496 3.575173 4.574928 5.104787 21 H 3.981528 3.699151 3.854640 5.063281 4.553436 22 O 3.672222 4.857902 2.945074 4.191609 5.750535 23 O 3.872498 3.446987 3.265681 4.743379 4.457386 6 7 8 9 10 6 H 0.000000 7 H 2.478012 0.000000 8 H 4.254947 2.476690 0.000000 9 H 4.909084 4.246029 2.477503 0.000000 10 H 4.336396 4.842411 4.240623 2.431423 0.000000 11 C 2.166840 1.074169 2.161522 3.356376 3.779875 12 C 3.384174 2.144354 1.072646 2.128729 3.356516 13 C 3.843086 3.337983 2.130216 1.073221 2.142534 14 C 3.424703 3.773003 3.377393 2.147636 1.074186 15 C 4.182161 4.654701 5.120195 4.480774 3.015533 16 C 4.003379 3.752447 3.751058 3.281750 2.637077 17 C 3.344277 2.618616 3.294505 3.810821 3.665552 18 C 2.919073 3.046037 4.501624 5.026707 4.324952 19 O 3.522903 4.255750 5.394611 5.298185 3.968066 20 H 4.978479 4.416500 3.856098 3.097633 2.856325 21 H 4.036074 2.621652 3.116026 4.116466 4.484620 22 O 5.125376 5.808494 6.099665 5.064163 3.238763 23 O 2.968923 3.119780 5.075179 5.983627 5.399070 11 12 13 14 15 11 C 0.000000 12 C 1.406620 0.000000 13 C 2.367305 1.365854 0.000000 14 C 2.707503 2.403297 1.419270 0.000000 15 C 3.945237 4.282495 3.850352 2.859638 0.000000 16 C 3.012236 3.035506 2.699479 2.200000 1.491786 17 C 2.200000 2.686507 3.022854 2.875641 2.347447 18 C 2.814760 3.778935 4.114054 3.585400 2.311379 19 O 3.773220 4.543886 4.466436 3.537596 1.397273 20 H 3.699851 3.350963 2.863219 2.663832 2.211278 21 H 2.537483 2.855959 3.468238 3.685299 3.258557 22 O 5.037499 5.251954 4.589454 3.459811 1.192115 23 O 3.251757 4.446476 5.019543 4.589092 3.430407 16 17 18 19 20 16 C 0.000000 17 C 1.426090 0.000000 18 C 2.339458 1.479464 0.000000 19 O 2.319430 2.321946 1.405787 0.000000 20 H 1.067955 2.179461 3.296866 3.259104 0.000000 21 H 2.197902 1.066670 2.196998 3.221663 2.561870 22 O 2.447990 3.514687 3.436088 2.266595 2.828937 23 O 3.510143 2.436168 1.191252 2.266309 4.434396 21 22 23 21 H 0.000000 22 O 4.378051 0.000000 23 O 2.826186 4.485274 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699392 -0.484237 1.525633 2 6 0 1.472572 0.824412 1.294755 3 1 0 -0.359808 -0.249457 1.527879 4 1 0 0.918924 -0.898565 2.500872 5 1 0 2.466069 0.741955 1.724796 6 1 0 0.963612 1.647999 1.776021 7 1 0 1.807522 2.077459 -0.513941 8 1 0 2.992827 0.250067 -1.692789 9 1 0 2.485738 -2.082313 -1.028798 10 1 0 0.710210 -2.511327 0.575966 11 6 0 1.673748 1.063391 -0.185901 12 6 0 2.372189 0.035397 -0.844677 13 6 0 2.074352 -1.249762 -0.490817 14 6 0 1.003316 -1.491565 0.408485 15 6 0 -1.743699 -0.907094 -0.129875 16 6 0 -0.539008 -0.809444 -1.004295 17 6 0 -0.240874 0.577050 -1.154248 18 6 0 -1.129025 1.318699 -0.232317 19 8 0 -1.998074 0.380039 0.350700 20 1 0 -0.447737 -1.486142 -1.825439 21 1 0 0.000583 1.021948 -2.093157 22 8 0 -2.430363 -1.836916 0.161778 23 8 0 -1.246028 2.485289 -0.021461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2306874 0.8670748 0.6714138 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 821.0180727434 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= 3.32D-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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000332 -0.002173 0.002905 Ang= 0.42 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) = -605.593250929 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 2.0024 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 0.003240636 -0.000740225 0.011901705 2 6 0.007450452 -0.000993208 -0.000214535 3 1 -0.002266230 -0.003163578 -0.012245495 4 1 -0.004980341 -0.000413452 -0.003214578 5 1 0.001462461 0.001031474 0.000209025 6 1 -0.000775480 0.000596319 0.001490306 7 1 0.001006213 -0.000724968 0.000200355 8 1 -0.000292056 -0.000767603 0.000336175 9 1 -0.000326355 0.001210433 0.000106870 10 1 0.001866729 0.000592852 0.001316362 11 6 -0.011766855 -0.007246114 0.023413087 12 6 0.002524512 -0.001747182 -0.001422629 13 6 0.005371705 -0.007908251 -0.001945180 14 6 -0.007895754 0.009620924 0.022484302 15 6 -0.005971177 0.002023836 0.004231958 16 6 0.003860175 0.011399613 -0.020722555 17 6 0.004016513 -0.001868777 -0.027930088 18 6 0.000055314 -0.002136252 0.024692280 19 8 0.001370326 0.000630385 -0.006814856 20 1 0.001150401 -0.004434346 -0.004944799 21 1 0.000219142 0.002817646 -0.002985400 22 8 -0.000520855 0.001398580 -0.001497378 23 8 0.001200524 0.000821894 -0.006444931 ------------------------------------------------------------------- Cartesian Forces: Max 0.027930088 RMS 0.007743075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026886884 RMS 0.005520152 Search for a local minimum. Step number 13 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -7.02D-03 DEPred=-9.88D-03 R= 7.11D-01 TightC=F SS= 1.41D+00 RLast= 7.69D-01 DXNew= 5.0454D+00 2.3068D+00 Trust test= 7.11D-01 RLast= 7.69D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00514 0.01001 0.01350 0.01513 0.01659 Eigenvalues --- 0.01820 0.02050 0.02265 0.02362 0.02551 Eigenvalues --- 0.02806 0.03215 0.03519 0.04042 0.04538 Eigenvalues --- 0.05172 0.05642 0.06103 0.07021 0.09060 Eigenvalues --- 0.09350 0.10427 0.10920 0.11765 0.13323 Eigenvalues --- 0.13488 0.14245 0.14995 0.15642 0.15840 Eigenvalues --- 0.16379 0.19664 0.21039 0.21910 0.23011 Eigenvalues --- 0.24305 0.24899 0.29272 0.29737 0.30142 Eigenvalues --- 0.31431 0.31774 0.33274 0.34003 0.34082 Eigenvalues --- 0.34990 0.35056 0.35068 0.35082 0.35330 Eigenvalues --- 0.37088 0.39088 0.43076 0.44640 0.45497 Eigenvalues --- 0.50554 0.55419 0.57532 0.84587 1.05993 Eigenvalues --- 1.065231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.10563789D-02 EMin= 5.14163750D-03 Quartic linear search produced a step of -0.03779. Iteration 1 RMS(Cart)= 0.06253206 RMS(Int)= 0.00232721 Iteration 2 RMS(Cart)= 0.00298336 RMS(Int)= 0.00112154 Iteration 3 RMS(Cart)= 0.00000577 RMS(Int)= 0.00112153 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00112153 Iteration 1 RMS(Cart)= 0.00018410 RMS(Int)= 0.00003235 Iteration 2 RMS(Cart)= 0.00002164 RMS(Int)= 0.00003397 Iteration 3 RMS(Cart)= 0.00000258 RMS(Int)= 0.00003437 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00003442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90531 0.00224 -0.00020 0.00172 0.00115 2.90646 R2 2.05018 -0.00258 -0.00041 -0.00235 -0.00314 2.04704 R3 2.04488 0.00037 -0.00026 0.00718 0.00692 2.05180 R4 2.90004 0.00141 0.00109 -0.02611 -0.02508 2.87495 R5 2.05170 -0.00044 -0.00001 -0.00041 -0.00042 2.05128 R6 2.04313 -0.00008 -0.00005 -0.00072 -0.00077 2.04236 R7 2.85963 0.00898 0.00003 0.02242 0.02272 2.88234 R8 4.26584 -0.00016 -0.00956 0.09296 0.08299 4.34883 R9 2.02989 -0.00069 -0.00006 -0.00009 -0.00015 2.02974 R10 2.02701 -0.00008 0.00002 -0.00021 -0.00019 2.02682 R11 2.02809 -0.00040 -0.00006 0.00116 0.00110 2.02919 R12 2.02992 -0.00060 -0.00008 0.00106 0.00098 2.03090 R13 2.65813 -0.00106 -0.00015 -0.00611 -0.00619 2.65194 R14 4.15740 -0.02689 0.00000 0.00000 0.00000 4.15740 R15 2.58109 -0.00171 -0.00024 0.01102 0.01065 2.59174 R16 2.68203 -0.00818 -0.00026 -0.02019 -0.02066 2.66137 R17 4.15740 -0.02249 0.00000 0.00000 0.00000 4.15740 R18 2.81907 -0.00410 0.00152 -0.02048 -0.01891 2.80016 R19 2.64046 0.00060 -0.00037 0.00710 0.00641 2.64687 R20 2.25277 -0.00176 0.00025 -0.00854 -0.00829 2.24448 R21 2.69492 -0.00453 0.00015 -0.02048 -0.02000 2.67492 R22 2.01814 -0.00062 0.00000 0.00031 0.00031 2.01845 R23 2.79578 -0.00205 0.00040 0.00016 0.00100 2.79678 R24 2.01571 0.00027 -0.00026 0.00608 0.00582 2.02153 R25 2.65655 -0.00888 0.00016 -0.00989 -0.00946 2.64710 R26 2.25114 0.00078 -0.00003 0.00121 0.00118 2.25232 A1 1.88294 0.00714 0.00019 -0.00448 -0.00612 1.87682 A2 1.93824 0.00186 0.00111 -0.00755 -0.00577 1.93247 A3 1.92816 -0.00181 -0.00003 0.01183 0.01176 1.93992 A4 1.85361 -0.00380 0.00356 -0.02139 -0.01715 1.83646 A5 1.91442 0.00015 -0.00605 0.04789 0.04232 1.95674 A6 1.94396 -0.00325 0.00085 -0.02577 -0.02529 1.91866 A7 1.91353 0.00048 0.00064 -0.01076 -0.00977 1.90376 A8 1.92283 0.00131 -0.00005 0.01313 0.01321 1.93604 A9 1.92647 -0.00174 -0.00021 -0.00093 -0.00199 1.92448 A10 1.88841 -0.00041 0.00008 -0.00645 -0.00644 1.88197 A11 1.85241 -0.00213 -0.00004 0.00394 0.00427 1.85667 A12 1.95824 0.00237 -0.00038 0.00008 -0.00021 1.95804 A13 2.13407 -0.00672 0.00896 -0.08405 -0.07592 2.05815 A14 2.05382 -0.00056 -0.00016 -0.00581 -0.00605 2.04776 A15 1.99199 -0.00025 0.00027 0.00509 0.00526 1.99725 A16 2.07724 0.00130 -0.00023 0.01161 0.01129 2.08853 A17 2.10754 0.00026 -0.00021 0.00350 0.00322 2.11076 A18 2.11685 -0.00112 0.00010 -0.01213 -0.01207 2.10478 A19 2.04658 0.00075 0.00011 0.00561 0.00566 2.05224 A20 2.11351 -0.00126 -0.00022 -0.00249 -0.00261 2.11090 A21 2.06545 0.00121 0.00027 0.00631 0.00669 2.07214 A22 2.08176 0.00015 0.00003 -0.00649 -0.00677 2.07499 A23 2.04384 -0.00312 -0.00061 0.00411 0.00335 2.04720 A24 2.09310 0.00405 0.00013 0.00895 0.00913 2.10224 A25 2.05606 -0.00159 0.00069 -0.00565 -0.00501 2.05106 A26 1.48702 -0.01516 -0.00303 -0.00090 -0.00454 1.48248 A27 1.14907 0.01338 0.00249 -0.01565 -0.01322 1.13586 A28 1.98306 0.00051 0.00064 -0.01272 -0.01130 1.97176 A29 1.86327 -0.00101 0.00035 -0.00968 -0.00993 1.85334 A30 2.29110 0.00666 -0.00064 0.01198 0.01147 2.30258 A31 2.12879 -0.00563 0.00028 -0.00211 -0.00171 2.12708 A32 1.86931 -0.00228 -0.00043 0.02026 0.01755 1.88686 A33 2.06944 0.00128 -0.00004 0.01216 0.00787 2.07731 A34 2.11452 0.00190 -0.00053 0.05533 0.05285 2.16738 A35 1.87167 0.00388 0.00025 -0.00709 -0.00629 1.86537 A36 2.14765 0.00053 0.00054 0.00674 0.00669 2.15433 A37 2.06612 -0.00396 -0.00037 -0.01002 -0.01019 2.05593 A38 1.87007 -0.00302 0.00023 0.00567 0.00073 1.87081 A39 2.29185 0.00174 -0.00013 0.00200 -0.00427 2.28758 A40 2.11737 0.00218 0.00002 0.00858 0.00235 2.11972 A41 1.93895 0.00263 -0.00007 -0.00324 -0.00331 1.93565 D1 2.68826 -0.00235 0.00712 -0.10398 -0.09667 2.59159 D2 0.61187 -0.00295 0.00665 -0.09745 -0.09071 0.52116 D3 -1.56038 -0.00567 0.00732 -0.10612 -0.09840 -1.65878 D4 0.66363 -0.00298 0.00192 -0.07150 -0.06958 0.59404 D5 -1.41276 -0.00358 0.00145 -0.06496 -0.06362 -1.47638 D6 2.69818 -0.00631 0.00212 -0.07364 -0.07131 2.62686 D7 -1.50241 0.00118 0.00000 -0.04147 -0.04140 -1.54380 D8 2.70439 0.00058 -0.00046 -0.03493 -0.03543 2.66896 D9 0.53214 -0.00215 0.00021 -0.04361 -0.04313 0.48902 D10 1.92889 -0.00971 0.00276 0.00241 0.00372 1.93261 D11 -2.27500 -0.00590 0.00635 -0.02008 -0.01488 -2.28988 D12 -0.17228 -0.01193 0.00581 -0.03719 -0.03254 -0.20482 D13 2.89806 -0.00093 -0.00016 0.05137 0.05157 2.94963 D14 0.20930 0.00110 -0.00081 0.03538 0.03476 0.24407 D15 -1.31166 0.00685 -0.00329 0.08294 0.07928 -1.23238 D16 2.28277 0.00888 -0.00394 0.06695 0.06247 2.34524 D17 0.73531 0.00030 -0.00223 0.07093 0.06851 0.80383 D18 -1.95344 0.00233 -0.00288 0.05494 0.05171 -1.90174 D19 2.69943 0.00108 0.00017 0.01878 0.01875 2.71818 D20 -1.02456 0.00233 -0.00011 0.04055 0.04004 -0.98452 D21 -1.51155 -0.00051 0.00080 0.00774 0.00852 -1.50303 D22 1.04765 0.00074 0.00051 0.02951 0.02981 1.07746 D23 0.54762 -0.00103 0.00066 0.00241 0.00324 0.55086 D24 3.10682 0.00022 0.00038 0.02419 0.02453 3.13135 D25 -0.52096 -0.01187 -0.00517 -0.02756 -0.03265 -0.55360 D26 -2.45445 -0.01502 -0.00632 -0.02119 -0.02727 -2.48172 D27 1.80546 -0.01210 -0.00722 -0.01826 -0.02531 1.78014 D28 -2.60267 -0.00083 0.00046 -0.03215 -0.03173 -2.63440 D29 0.70406 0.00001 0.00046 -0.01074 -0.01025 0.69380 D30 -0.05187 -0.00023 0.00020 -0.01634 -0.01617 -0.06804 D31 -3.02833 0.00061 0.00020 0.00507 0.00531 -3.02302 D32 0.04338 0.00021 -0.00029 0.00364 0.00328 0.04665 D33 -2.86837 -0.00050 -0.00074 0.01629 0.01554 -2.85283 D34 3.01890 -0.00050 -0.00031 -0.01631 -0.01660 3.00230 D35 0.10716 -0.00121 -0.00077 -0.00367 -0.00434 0.10282 D36 2.77900 -0.00125 0.00075 0.00019 0.00094 2.77994 D37 0.09334 0.00116 0.00041 -0.01841 -0.01804 0.07531 D38 -0.58611 -0.00089 0.00113 -0.01321 -0.01223 -0.59834 D39 3.01142 0.00153 0.00080 -0.03181 -0.03120 2.98022 D40 -1.23975 -0.00923 0.00132 0.02019 0.02221 -1.21754 D41 2.57177 -0.01098 0.00274 -0.11067 -0.10712 2.46465 D42 -0.14051 -0.00040 0.00270 0.00545 0.00881 -0.13171 D43 -2.61219 -0.00215 0.00412 -0.12542 -0.12052 -2.73270 D44 2.99320 0.00199 0.00336 0.03426 0.03809 3.03129 D45 0.52153 0.00024 0.00478 -0.09661 -0.09124 0.43029 D46 1.42743 -0.00668 -0.00372 0.06411 0.06008 1.48750 D47 0.08961 0.00500 -0.00108 0.06652 0.06551 0.15511 D48 -3.04501 0.00282 -0.00167 0.04092 0.03978 -3.00523 D49 0.13613 -0.00342 -0.00322 -0.07133 -0.07494 0.06119 D50 -2.35475 -0.00272 -0.00368 -0.05186 -0.05638 -2.41112 D51 2.58685 -0.00197 -0.00444 0.04308 0.04074 2.62759 D52 0.09597 -0.00126 -0.00490 0.06255 0.05930 0.15527 D53 -0.08421 0.00637 0.00258 0.11300 0.11571 0.03150 D54 -3.12963 -0.00484 -0.00238 -0.08806 -0.09011 3.06345 D55 2.44222 0.00748 0.00339 0.10186 0.10564 2.54786 D56 -0.60319 -0.00374 -0.00157 -0.09921 -0.10018 -0.70337 D57 -0.00598 -0.00719 -0.00090 -0.11191 -0.11313 -0.11911 D58 3.05108 0.00268 0.00346 0.06438 0.06825 3.11934 Item Value Threshold Converged? Maximum Force 0.015439 0.000450 NO RMS Force 0.004550 0.000300 NO Maximum Displacement 0.232871 0.001800 NO RMS Displacement 0.063069 0.001200 NO Predicted change in Energy=-6.808039D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386653 -0.673829 -0.335005 2 6 0 1.151141 0.818181 -0.624807 3 1 0 2.110618 -0.739981 0.468068 4 1 0 1.857287 -1.160456 -1.183882 5 1 0 0.924093 0.943331 -1.678882 6 1 0 2.036287 1.398371 -0.405810 7 1 0 -0.119912 2.369874 0.355510 8 1 0 -2.208784 1.080767 -0.045441 9 1 0 -2.033949 -1.367727 -0.319106 10 1 0 0.099623 -2.452226 0.052242 11 6 0 -0.069595 1.318726 0.140511 12 6 0 -1.250049 0.605636 -0.119115 13 6 0 -1.154027 -0.756471 -0.247312 14 6 0 0.083107 -1.378496 0.009595 15 6 0 1.383112 -1.499403 2.515017 16 6 0 0.097225 -0.861153 2.147856 17 6 0 0.280786 0.542246 2.168888 18 6 0 1.710068 0.784233 2.467172 19 8 0 2.329207 -0.468047 2.570389 20 1 0 -0.816455 -1.350771 2.405418 21 1 0 -0.436068 1.224414 2.575251 22 8 0 1.676945 -2.631711 2.720536 23 8 0 2.339639 1.795113 2.515485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538033 0.000000 3 H 1.083248 2.131395 0.000000 4 H 1.085768 2.173985 1.723343 0.000000 5 H 2.152945 1.085489 2.975025 2.354102 0.000000 6 H 2.172798 1.080770 2.311220 2.680491 1.750643 7 H 3.465642 2.232565 3.828724 4.329234 2.695130 8 H 4.011188 3.419607 4.715512 4.780383 3.535809 9 H 3.490310 3.875105 4.265107 3.991555 3.992492 10 H 2.229149 3.501378 2.673722 2.507200 3.899532 11 C 2.513374 1.525271 3.016437 3.407819 2.106782 12 C 2.938679 2.463049 3.667363 3.729389 2.696999 13 C 2.543536 2.817060 3.342146 3.179367 3.042582 14 C 1.521361 2.523599 2.174557 2.149335 2.991504 15 C 2.967189 3.909412 2.301301 3.744540 4.875083 16 C 2.803982 3.408601 2.624904 3.779930 4.310893 17 C 2.995207 2.939114 2.808057 4.077452 3.921741 18 C 3.175333 3.142274 2.545602 4.139285 4.222894 19 O 3.061384 3.640262 2.131076 3.846647 4.692829 20 H 3.580762 4.214030 3.562884 4.479753 4.997392 21 H 3.923675 3.595084 3.845085 5.007809 4.475119 22 O 3.640592 4.834207 2.973269 4.176313 5.718619 23 O 3.889621 3.496907 3.266660 4.759555 4.507995 6 7 8 9 10 6 H 0.000000 7 H 2.484476 0.000000 8 H 4.272163 2.487156 0.000000 9 H 4.921955 4.253035 2.469936 0.000000 10 H 4.334464 4.836612 4.221413 2.422017 0.000000 11 C 2.177051 1.074090 2.160401 3.359607 3.775778 12 C 3.392732 2.148258 1.072545 2.132758 3.346864 13 C 3.853125 3.347659 2.128076 1.073802 2.130013 14 C 3.420302 3.769768 3.362108 2.142449 1.074704 15 C 4.165929 4.679086 5.110278 4.441384 2.936065 16 C 3.922578 3.701240 3.728174 3.299154 2.631182 17 C 3.231688 2.605594 3.375088 3.898219 3.671495 18 C 2.955945 3.212818 4.664607 5.139255 4.347423 19 O 3.525207 4.354040 5.462120 5.309966 3.905007 20 H 4.857872 4.304705 3.722589 2.984227 2.754967 21 H 3.876793 2.517792 3.167204 4.201157 4.491127 22 O 5.113192 5.817035 6.044172 4.960626 3.104828 23 O 2.963679 3.323437 5.268471 6.096452 5.396770 11 12 13 14 15 11 C 0.000000 12 C 1.403344 0.000000 13 C 2.373360 1.371492 0.000000 14 C 2.704711 2.393878 1.408338 0.000000 15 C 3.961121 4.278244 3.823543 2.825202 0.000000 16 C 2.968018 3.017577 2.704333 2.200000 1.481781 17 C 2.200000 2.753622 3.095703 2.896700 2.345902 18 C 2.977622 3.934854 4.236181 3.655692 2.307419 19 O 3.853714 4.604053 4.489493 3.525840 1.400663 20 H 3.579639 3.223166 2.739366 2.559287 2.207305 21 H 2.463971 2.881850 3.522248 3.691513 3.276007 22 O 5.031191 5.206854 4.509884 3.385272 1.187729 23 O 3.416410 4.608886 5.133160 4.630681 3.430565 16 17 18 19 20 16 C 0.000000 17 C 1.415509 0.000000 18 C 2.326053 1.479993 0.000000 19 O 2.305387 2.319035 1.400782 0.000000 20 H 1.068117 2.200772 3.308379 3.271330 0.000000 21 H 2.194688 1.069749 2.193477 3.242097 2.608661 22 O 2.440974 3.511066 3.425488 2.264825 2.820842 23 O 3.495614 2.434888 1.191877 2.263849 4.457536 21 22 23 21 H 0.000000 22 O 4.399504 0.000000 23 O 2.834399 4.480846 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718349 -0.412024 1.514340 2 6 0 1.421476 0.932691 1.263541 3 1 0 -0.346525 -0.219406 1.563023 4 1 0 0.981547 -0.806925 2.490901 5 1 0 2.397381 0.916791 1.738561 6 1 0 0.857851 1.748949 1.692627 7 1 0 1.775910 2.135907 -0.583346 8 1 0 3.034966 0.294393 -1.683142 9 1 0 2.584447 -2.022856 -0.956523 10 1 0 0.781318 -2.445938 0.604213 11 6 0 1.672372 1.127502 -0.228287 12 6 0 2.412852 0.099309 -0.831515 13 6 0 2.144436 -1.188463 -0.443463 14 6 0 1.068413 -1.424375 0.433998 15 6 0 -1.663649 -1.006887 -0.151924 16 6 0 -0.469950 -0.776556 -0.999099 17 6 0 -0.275993 0.620764 -1.115470 18 6 0 -1.301622 1.268998 -0.267969 19 8 0 -2.034776 0.247320 0.349161 20 1 0 -0.235955 -1.480904 -1.767223 21 1 0 -0.007112 1.104273 -2.031049 22 8 0 -2.254673 -1.996548 0.134364 23 8 0 -1.483542 2.415471 0.002355 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2314207 0.8620543 0.6625434 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 820.0554368084 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= 3.22D-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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999539 0.002793 0.002868 -0.030081 Ang= 3.48 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) = -605.597396312 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0023 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 0.012256709 0.000147144 0.002545018 2 6 -0.000629913 0.001423806 -0.001892202 3 1 -0.005132581 -0.005417012 -0.006896577 4 1 -0.004853997 0.001882496 -0.002496863 5 1 0.000479933 0.001944538 0.000190634 6 1 -0.000742020 -0.000279425 0.002734604 7 1 -0.000245361 -0.000683160 -0.000967574 8 1 0.000029234 0.000255600 -0.000192986 9 1 0.000060987 0.001391345 -0.000230898 10 1 0.002939386 0.000690180 0.001099887 11 6 0.001662716 -0.007128409 0.015872721 12 6 0.003259029 0.000495865 0.002616596 13 6 0.005325775 -0.002395875 0.001628948 14 6 -0.005567009 0.005217641 0.022322663 15 6 -0.001706945 0.010021116 0.000607434 16 6 -0.004229573 0.000318398 -0.019167832 17 6 -0.012893238 -0.000967874 -0.012766127 18 6 0.006991156 -0.000019841 -0.016665980 19 8 0.000030625 -0.000067722 0.005925223 20 1 0.002578329 0.000171163 0.000170482 21 1 0.001440479 -0.001072558 -0.001144693 22 8 0.000436984 -0.006523437 0.000582420 23 8 -0.001490704 0.000596019 0.006125100 ------------------------------------------------------------------- Cartesian Forces: Max 0.022322663 RMS 0.006040065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021572536 RMS 0.003628071 Search for a local minimum. Step number 14 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -4.15D-03 DEPred=-6.81D-03 R= 6.09D-01 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 5.0454D+00 1.4114D+00 Trust test= 6.09D-01 RLast= 4.70D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00458 0.01035 0.01398 0.01519 0.01661 Eigenvalues --- 0.02042 0.02129 0.02350 0.02473 0.02639 Eigenvalues --- 0.02871 0.03426 0.03643 0.04305 0.04648 Eigenvalues --- 0.05143 0.05556 0.06187 0.07044 0.09042 Eigenvalues --- 0.09316 0.10545 0.10931 0.12034 0.13243 Eigenvalues --- 0.13559 0.14324 0.15276 0.15600 0.15818 Eigenvalues --- 0.16300 0.19832 0.21043 0.22168 0.23173 Eigenvalues --- 0.24621 0.24878 0.28979 0.29624 0.30136 Eigenvalues --- 0.31242 0.31706 0.33275 0.33999 0.34102 Eigenvalues --- 0.35018 0.35047 0.35064 0.35080 0.35330 Eigenvalues --- 0.36995 0.38365 0.43398 0.44751 0.46039 Eigenvalues --- 0.49208 0.53164 0.59869 0.89869 1.06195 Eigenvalues --- 1.066621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.88949926D-03 EMin= 4.58144475D-03 Quartic linear search produced a step of -0.19977. Iteration 1 RMS(Cart)= 0.04876260 RMS(Int)= 0.00182826 Iteration 2 RMS(Cart)= 0.00228980 RMS(Int)= 0.00072562 Iteration 3 RMS(Cart)= 0.00000550 RMS(Int)= 0.00072561 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00072561 Iteration 1 RMS(Cart)= 0.00040727 RMS(Int)= 0.00007299 Iteration 2 RMS(Cart)= 0.00005100 RMS(Int)= 0.00007691 Iteration 3 RMS(Cart)= 0.00000645 RMS(Int)= 0.00007793 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00007807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90646 0.00163 -0.00023 0.01523 0.01517 2.92163 R2 2.04704 -0.00989 0.00063 -0.00204 -0.00169 2.04536 R3 2.05180 -0.00100 -0.00138 0.00071 -0.00067 2.05114 R4 2.87495 -0.00151 0.00501 -0.01363 -0.00835 2.86660 R5 2.05128 -0.00006 0.00008 -0.00071 -0.00063 2.05065 R6 2.04236 -0.00020 0.00015 -0.00288 -0.00272 2.03964 R7 2.88234 -0.00199 -0.00454 0.00470 -0.00039 2.88195 R8 4.34883 0.00406 -0.01658 0.09287 0.07575 4.42457 R9 2.02974 -0.00085 0.00003 -0.00217 -0.00214 2.02760 R10 2.02682 0.00007 0.00004 -0.00041 -0.00037 2.02645 R11 2.02919 -0.00083 -0.00022 -0.00217 -0.00239 2.02680 R12 2.03090 -0.00060 -0.00020 -0.00185 -0.00204 2.02885 R13 2.65194 -0.00365 0.00124 -0.00189 -0.00065 2.65128 R14 4.15740 -0.01971 0.00000 0.00000 0.00000 4.15740 R15 2.59174 0.00089 -0.00213 0.00083 -0.00081 2.59094 R16 2.66137 -0.00447 0.00413 -0.01038 -0.00576 2.65561 R17 4.15740 -0.02157 0.00000 0.00000 0.00000 4.15740 R18 2.80016 0.00089 0.00378 0.00173 0.00492 2.80508 R19 2.64687 -0.00050 -0.00128 0.00430 0.00284 2.64971 R20 2.24448 0.00643 0.00166 0.00368 0.00533 2.24982 R21 2.67492 -0.00906 0.00399 -0.00773 -0.00405 2.67087 R22 2.01845 -0.00224 -0.00006 -0.00213 -0.00219 2.01626 R23 2.79678 0.00555 -0.00020 0.01383 0.01380 2.81058 R24 2.02153 -0.00208 -0.00116 -0.00449 -0.00565 2.01588 R25 2.64710 0.00143 0.00189 0.00118 0.00302 2.65012 R26 2.25232 -0.00003 -0.00024 0.00037 0.00014 2.25246 A1 1.87682 -0.00068 0.00122 0.02785 0.03194 1.90876 A2 1.93247 -0.00140 0.00115 -0.02373 -0.02351 1.90895 A3 1.93992 0.00212 -0.00235 0.02182 0.01803 1.95795 A4 1.83646 0.00459 0.00343 0.03413 0.03668 1.87314 A5 1.95674 -0.00464 -0.00845 -0.02687 -0.03686 1.91988 A6 1.91866 0.00003 0.00505 -0.03231 -0.02552 1.89315 A7 1.90376 0.00095 0.00195 0.00152 0.00365 1.90741 A8 1.93604 0.00111 -0.00264 0.00776 0.00563 1.94167 A9 1.92448 -0.00169 0.00040 0.01522 0.01447 1.93895 A10 1.88197 -0.00002 0.00129 -0.00192 -0.00090 1.88108 A11 1.85667 0.00047 -0.00085 -0.00738 -0.00824 1.84843 A12 1.95804 -0.00076 0.00004 -0.01591 -0.01530 1.94274 A13 2.05815 -0.00308 0.01517 -0.03658 -0.02402 2.03413 A14 2.04776 -0.00078 0.00121 -0.00558 -0.00379 2.04398 A15 1.99725 0.00050 -0.00105 0.01579 0.01374 2.01099 A16 2.08853 0.00067 -0.00225 0.00364 0.00171 2.09024 A17 2.11076 -0.00042 -0.00064 -0.00803 -0.00852 2.10224 A18 2.10478 -0.00024 0.00241 -0.00503 -0.00233 2.10246 A19 2.05224 0.00067 -0.00113 0.01255 0.01107 2.06331 A20 2.11090 -0.00139 0.00052 -0.00693 -0.00659 2.10432 A21 2.07214 0.00067 -0.00134 0.00771 0.00617 2.07831 A22 2.07499 0.00074 0.00135 0.00506 0.00651 2.08150 A23 2.04720 -0.00172 -0.00067 -0.01484 -0.01476 2.03243 A24 2.10224 -0.00175 -0.00182 -0.00383 -0.00680 2.09543 A25 2.05106 0.00355 0.00100 0.01668 0.01795 2.06901 A26 1.48248 0.00649 0.00091 0.03054 0.03070 1.51318 A27 1.13586 -0.00301 0.00264 0.01178 0.01546 1.15131 A28 1.97176 -0.00144 0.00226 -0.02342 -0.02129 1.95047 A29 1.85334 0.00253 0.00198 0.00555 0.00760 1.86094 A30 2.30258 -0.00465 -0.00229 -0.00968 -0.01219 2.29038 A31 2.12708 0.00214 0.00034 0.00442 0.00479 2.13186 A32 1.88686 0.00114 -0.00351 0.00255 -0.00112 1.88574 A33 2.07731 -0.00223 -0.00157 -0.00324 -0.00371 2.07360 A34 2.16738 0.00084 -0.01056 0.01828 0.00816 2.17553 A35 1.86537 -0.00036 0.00126 -0.00212 -0.00018 1.86520 A36 2.15433 0.00004 -0.00134 0.01336 0.01178 2.16612 A37 2.05593 0.00070 0.00204 0.00335 0.00484 2.06077 A38 1.87081 0.00090 -0.00015 0.00308 0.00251 1.87331 A39 2.28758 -0.00040 0.00085 0.00083 0.00046 2.28805 A40 2.11972 0.00020 -0.00047 0.00372 0.00203 2.12175 A41 1.93565 -0.00377 0.00066 -0.00482 -0.00389 1.93176 D1 2.59159 0.00334 0.01931 -0.10868 -0.08919 2.50240 D2 0.52116 0.00211 0.01812 -0.11195 -0.09381 0.42735 D3 -1.65878 0.00351 0.01966 -0.10804 -0.08868 -1.74746 D4 0.59404 -0.00101 0.01390 -0.15250 -0.13835 0.45569 D5 -1.47638 -0.00225 0.01271 -0.15577 -0.14298 -1.61936 D6 2.62686 -0.00084 0.01425 -0.15186 -0.13785 2.48902 D7 -1.54380 -0.00154 0.00827 -0.10978 -0.10189 -1.64569 D8 2.66896 -0.00278 0.00708 -0.11305 -0.10652 2.56244 D9 0.48902 -0.00137 0.00862 -0.10913 -0.10138 0.38763 D10 1.93261 -0.00040 -0.00074 -0.09389 -0.09326 1.83935 D11 -2.28988 -0.00003 0.00297 -0.09078 -0.08482 -2.37470 D12 -0.20482 0.00034 0.00650 -0.12319 -0.11355 -0.31837 D13 2.94963 0.00161 -0.01030 0.07028 0.05972 3.00936 D14 0.24407 0.00051 -0.00694 0.07116 0.06411 0.30817 D15 -1.23238 -0.00096 -0.01584 0.10268 0.08731 -1.14507 D16 2.34524 -0.00206 -0.01248 0.10356 0.09169 2.43693 D17 0.80383 0.00192 -0.01369 0.10804 0.09501 0.89883 D18 -1.90174 0.00083 -0.01033 0.10891 0.09939 -1.80235 D19 2.71818 0.00080 -0.00375 0.07090 0.06724 2.78541 D20 -0.98452 0.00167 -0.00800 0.09564 0.08808 -0.89644 D21 -1.50303 0.00130 -0.00170 0.07654 0.07448 -1.42855 D22 1.07746 0.00218 -0.00595 0.10128 0.09533 1.17279 D23 0.55086 0.00116 -0.00065 0.06100 0.06035 0.61121 D24 3.13135 0.00203 -0.00490 0.08574 0.08119 -3.07064 D25 -0.55360 0.00577 0.00652 0.08124 0.08889 -0.46471 D26 -2.48172 0.00553 0.00545 0.09426 0.09983 -2.38188 D27 1.78014 0.00341 0.00506 0.07908 0.08435 1.86450 D28 -2.63440 0.00045 0.00634 -0.01418 -0.00843 -2.64283 D29 0.69380 0.00041 0.00205 -0.01070 -0.00954 0.68426 D30 -0.06804 0.00085 0.00323 0.00813 0.01126 -0.05678 D31 -3.02302 0.00080 -0.00106 0.01161 0.01015 -3.01288 D32 0.04665 0.00052 -0.00065 -0.00087 -0.00160 0.04505 D33 -2.85283 0.00032 -0.00310 -0.02963 -0.03330 -2.88613 D34 3.00230 0.00055 0.00332 -0.00469 -0.00119 3.00112 D35 0.10282 0.00034 0.00087 -0.03344 -0.03288 0.06994 D36 2.77994 0.00021 -0.00019 -0.02118 -0.02144 2.75850 D37 0.07531 0.00039 0.00360 -0.01267 -0.00892 0.06639 D38 -0.59834 0.00012 0.00244 0.00488 0.00799 -0.59035 D39 2.98022 0.00030 0.00623 0.01339 0.02051 3.00073 D40 -1.21754 0.00173 -0.00444 -0.00301 -0.00870 -1.22624 D41 2.46465 0.00174 0.02140 -0.03745 -0.01689 2.44776 D42 -0.13171 0.00030 -0.00176 0.01965 0.01734 -0.11437 D43 -2.73270 0.00031 0.02408 -0.01479 0.00915 -2.72355 D44 3.03129 -0.00087 -0.00761 0.00359 -0.00415 3.02714 D45 0.43029 -0.00086 0.01823 -0.03085 -0.01234 0.41795 D46 1.48750 0.00186 -0.01200 0.01154 -0.00079 1.48671 D47 0.15511 -0.00315 -0.01309 -0.02621 -0.03892 0.11620 D48 -3.00523 -0.00223 -0.00795 -0.01236 -0.02009 -3.02532 D49 0.06119 0.00180 0.01497 -0.00715 0.00836 0.06955 D50 -2.41112 0.00102 0.01126 -0.02775 -0.01626 -2.42738 D51 2.62759 0.00061 -0.00814 0.02083 0.01232 2.63991 D52 0.15527 -0.00016 -0.01185 0.00023 -0.01230 0.14298 D53 0.03150 -0.00357 -0.02312 -0.00829 -0.03177 -0.00027 D54 3.06345 0.00409 0.01800 0.07398 0.09165 -3.12808 D55 2.54786 -0.00311 -0.02110 0.01560 -0.00564 2.54222 D56 -0.70337 0.00455 0.02001 0.09787 0.11778 -0.58559 D57 -0.11911 0.00433 0.02260 0.02224 0.04473 -0.07438 D58 3.11934 -0.00238 -0.01364 -0.05021 -0.06431 3.05503 Item Value Threshold Converged? Maximum Force 0.009126 0.000450 NO RMS Force 0.002497 0.000300 NO Maximum Displacement 0.208047 0.001800 NO RMS Displacement 0.048368 0.001200 NO Predicted change in Energy=-3.591903D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386664 -0.673845 -0.358577 2 6 0 1.163416 0.838521 -0.589252 3 1 0 2.134457 -0.812874 0.411470 4 1 0 1.771836 -1.123824 -1.268129 5 1 0 0.989702 1.018219 -1.645233 6 1 0 2.029981 1.411108 -0.295716 7 1 0 -0.166368 2.376358 0.324642 8 1 0 -2.217660 1.041342 -0.073382 9 1 0 -2.014220 -1.401875 -0.281807 10 1 0 0.154385 -2.460803 0.080593 11 6 0 -0.091104 1.324023 0.129277 12 6 0 -1.251917 0.578028 -0.124504 13 6 0 -1.139047 -0.785213 -0.217523 14 6 0 0.105900 -1.389632 0.026652 15 6 0 1.358877 -1.497698 2.511844 16 6 0 0.075863 -0.840956 2.156923 17 6 0 0.284926 0.556860 2.156605 18 6 0 1.732509 0.776775 2.417729 19 8 0 2.327239 -0.484916 2.563020 20 1 0 -0.838654 -1.317478 2.430756 21 1 0 -0.409265 1.265641 2.548654 22 8 0 1.622798 -2.638071 2.729348 23 8 0 2.366635 1.780933 2.519187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546060 0.000000 3 H 1.082356 2.161358 0.000000 4 H 1.085414 2.163758 1.746206 0.000000 5 H 2.162439 1.085156 2.982179 2.311339 0.000000 6 H 2.182851 1.079330 2.336049 2.727289 1.748639 7 H 3.490334 2.229006 3.933514 4.306371 2.657339 8 H 4.001794 3.426213 4.755430 4.693766 3.571894 9 H 3.478783 3.900163 4.247243 3.922290 4.091374 10 H 2.214633 3.514594 2.597274 2.494536 3.972382 11 C 2.532445 1.525063 3.098239 3.378645 2.100130 12 C 2.929861 2.473395 3.699920 3.653391 2.744312 13 C 2.532096 2.841836 3.333500 3.113144 3.134054 14 C 1.516941 2.542115 2.143776 2.126606 3.061708 15 C 2.986439 3.887534 2.341384 3.820800 4.873132 16 C 2.841454 3.397778 2.699111 3.832404 4.329899 17 C 3.009087 2.896689 2.888327 4.094436 3.894039 18 C 3.151472 3.060982 2.591066 4.147213 4.137356 19 O 3.075078 3.611480 2.184924 3.923568 4.664528 20 H 3.625835 4.216286 3.629260 4.531436 5.041037 21 H 3.929243 3.535846 3.918966 5.003456 4.427981 22 O 3.667318 4.828129 2.994278 4.277263 5.736395 23 O 3.907404 3.463852 3.350256 4.809903 4.451974 6 7 8 9 10 6 H 0.000000 7 H 2.478003 0.000000 8 H 4.269498 2.479615 0.000000 9 H 4.926320 4.249398 2.460516 0.000000 10 H 4.318699 4.853923 4.232650 2.440391 0.000000 11 C 2.164995 1.072959 2.154813 3.361233 3.793091 12 C 3.390309 2.148055 1.072349 2.127409 3.354735 13 C 3.856511 3.351952 2.126144 1.072536 2.137624 14 C 3.413232 3.787560 3.364309 2.142477 1.073623 15 C 4.098039 4.703034 5.091339 4.380805 2.879123 16 C 3.860804 3.710396 3.711813 3.260442 2.634618 17 C 3.128712 2.621131 3.386814 3.881826 3.665127 18 C 2.802437 3.247370 4.677549 5.106074 4.293552 19 O 3.443203 4.406280 5.471397 5.270875 3.845499 20 H 4.807068 4.304894 3.706265 2.957546 2.795816 21 H 3.749870 2.497783 3.193067 4.207497 4.505042 22 O 5.070766 5.841936 6.011863 4.880894 3.033737 23 O 2.858984 3.403919 5.318287 6.096534 5.369647 11 12 13 14 15 11 C 0.000000 12 C 1.402997 0.000000 13 C 2.380616 1.371065 0.000000 14 C 2.722732 2.395455 1.405289 0.000000 15 C 3.967515 4.251496 3.767851 2.785284 0.000000 16 C 2.970920 2.996903 2.667790 2.200000 1.484386 17 C 2.200000 2.750599 3.076580 2.890949 2.345373 18 C 2.976921 3.925461 4.198832 3.613367 2.306878 19 O 3.878628 4.600326 4.453845 3.490848 1.402166 20 H 3.582341 3.208284 2.717890 2.584009 2.206399 21 H 2.440905 2.885939 3.519988 3.698156 3.280811 22 O 5.039446 5.172209 4.443525 3.341278 1.190552 23 O 3.458456 4.640044 5.134636 4.623433 3.430021 16 17 18 19 20 16 C 0.000000 17 C 1.413364 0.000000 18 C 2.330139 1.487294 0.000000 19 O 2.315248 2.328414 1.402383 0.000000 20 H 1.066958 2.202438 3.316164 3.276206 0.000000 21 H 2.196942 1.066758 2.200756 3.248555 2.621216 22 O 2.439323 3.510772 3.430789 2.271558 2.809246 23 O 3.500453 2.441993 1.191949 2.266615 4.458906 21 22 23 21 H 0.000000 22 O 4.404644 0.000000 23 O 2.823476 4.486095 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735916 -0.383052 1.536755 2 6 0 1.392299 0.982602 1.229422 3 1 0 -0.334109 -0.252967 1.634832 4 1 0 1.104896 -0.754037 2.487728 5 1 0 2.350530 1.041645 1.735260 6 1 0 0.781584 1.798808 1.584091 7 1 0 1.830571 2.117726 -0.638165 8 1 0 3.052136 0.222533 -1.669917 9 1 0 2.533087 -2.063542 -0.922526 10 1 0 0.721794 -2.422292 0.673102 11 6 0 1.695738 1.123278 -0.258513 12 6 0 2.411178 0.058179 -0.826061 13 6 0 2.104009 -1.216201 -0.424290 14 6 0 1.037140 -1.416701 0.468139 15 6 0 -1.648101 -1.009328 -0.149382 16 6 0 -0.461278 -0.776446 -1.009974 17 6 0 -0.265753 0.619167 -1.117829 18 6 0 -1.277714 1.265801 -0.240422 19 8 0 -2.031927 0.242622 0.351985 20 1 0 -0.237332 -1.481565 -1.778774 21 1 0 0.007074 1.116965 -2.021010 22 8 0 -2.233464 -2.008698 0.126338 23 8 0 -1.503463 2.415191 -0.019785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2246182 0.8695033 0.6650801 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 820.3275428478 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= 3.13D-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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006390 0.000503 -0.000050 Ang= 0.73 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) = -605.600541978 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0023 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 0.007723921 -0.000005476 0.002727165 2 6 -0.003411697 0.002282655 0.000173288 3 1 -0.000579645 -0.001681445 -0.008624043 4 1 -0.000948355 0.000492592 0.000724291 5 1 0.001425267 0.000540452 -0.000232544 6 1 0.000843648 -0.000548458 0.001795049 7 1 -0.000265655 0.000035727 -0.000354091 8 1 -0.000395078 -0.000095720 0.000348163 9 1 -0.000600776 0.000338427 0.000584375 10 1 0.001012386 -0.000051639 0.001676172 11 6 0.002079831 -0.014074215 0.015171434 12 6 0.003898290 0.003937095 0.001580102 13 6 0.004326578 -0.003270104 -0.003344631 14 6 -0.011007001 0.009168876 0.019978046 15 6 -0.002067759 0.006156933 0.005480833 16 6 0.004892310 0.002141017 -0.019578009 17 6 -0.006510227 -0.001506242 -0.016133887 18 6 -0.000647852 -0.000269010 0.002585154 19 8 -0.002389669 -0.001069607 -0.001848164 20 1 0.001637699 -0.000183536 -0.000887554 21 1 0.000809247 -0.000261617 0.001230081 22 8 0.000946910 -0.001240746 -0.001200837 23 8 -0.000772373 -0.000835957 -0.001850391 ------------------------------------------------------------------- Cartesian Forces: Max 0.019978046 RMS 0.005525209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017526430 RMS 0.002888387 Search for a local minimum. Step number 15 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -3.15D-03 DEPred=-3.59D-03 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 5.49D-01 DXNew= 5.0454D+00 1.6468D+00 Trust test= 8.76D-01 RLast= 5.49D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00371 0.01184 0.01382 0.01536 0.01656 Eigenvalues --- 0.02037 0.02165 0.02346 0.02484 0.02718 Eigenvalues --- 0.02838 0.03193 0.03935 0.04086 0.04818 Eigenvalues --- 0.05394 0.05522 0.06234 0.07091 0.09148 Eigenvalues --- 0.09831 0.10563 0.12103 0.12517 0.13339 Eigenvalues --- 0.13698 0.14254 0.15005 0.15623 0.15811 Eigenvalues --- 0.16261 0.19886 0.21191 0.22358 0.23406 Eigenvalues --- 0.24140 0.25009 0.29353 0.29639 0.30766 Eigenvalues --- 0.31245 0.31656 0.33279 0.33998 0.34060 Eigenvalues --- 0.35030 0.35063 0.35071 0.35099 0.35267 Eigenvalues --- 0.36986 0.39416 0.43067 0.44670 0.46358 Eigenvalues --- 0.49338 0.52382 0.57538 0.83670 1.05883 Eigenvalues --- 1.066071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.88522072D-03 EMin= 3.70967052D-03 Quartic linear search produced a step of 0.15423. Iteration 1 RMS(Cart)= 0.07059522 RMS(Int)= 0.00230676 Iteration 2 RMS(Cart)= 0.00410466 RMS(Int)= 0.00050909 Iteration 3 RMS(Cart)= 0.00001145 RMS(Int)= 0.00050907 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00050907 Iteration 1 RMS(Cart)= 0.00013402 RMS(Int)= 0.00001698 Iteration 2 RMS(Cart)= 0.00001052 RMS(Int)= 0.00001768 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00001786 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92163 -0.00162 0.00234 0.01273 0.01471 2.93634 R2 2.04536 -0.00681 -0.00026 -0.01733 -0.01831 2.02705 R3 2.05114 -0.00115 -0.00010 -0.00314 -0.00325 2.04789 R4 2.86660 0.00484 -0.00129 0.00761 0.00625 2.87285 R5 2.05065 0.00009 -0.00010 -0.00009 -0.00019 2.05046 R6 2.03964 0.00087 -0.00042 0.00218 0.00176 2.04140 R7 2.88195 -0.00298 -0.00006 -0.00882 -0.00879 2.87316 R8 4.42457 0.00085 0.01168 0.07913 0.08986 4.51443 R9 2.02760 -0.00001 -0.00033 -0.00058 -0.00090 2.02669 R10 2.02645 0.00033 -0.00006 0.00081 0.00076 2.02720 R11 2.02680 0.00026 -0.00037 -0.00045 -0.00082 2.02598 R12 2.02885 0.00018 -0.00031 -0.00015 -0.00046 2.02839 R13 2.65128 -0.00489 -0.00010 -0.00787 -0.00779 2.64349 R14 4.15740 -0.01753 0.00000 0.00000 0.00000 4.15740 R15 2.59094 -0.00038 -0.00012 0.00093 0.00103 2.59197 R16 2.65561 -0.00491 -0.00089 -0.00817 -0.00901 2.64660 R17 4.15740 -0.01743 0.00000 0.00000 0.00000 4.15740 R18 2.80508 -0.00303 0.00076 -0.01204 -0.01128 2.79380 R19 2.64971 -0.00324 0.00044 -0.00657 -0.00616 2.64355 R20 2.24982 0.00118 0.00082 0.00293 0.00376 2.25357 R21 2.67087 -0.00902 -0.00063 -0.01884 -0.01944 2.65144 R22 2.01626 -0.00155 -0.00034 -0.00574 -0.00608 2.01018 R23 2.81058 -0.00073 0.00213 0.00037 0.00267 2.81325 R24 2.01588 -0.00025 -0.00087 -0.00183 -0.00270 2.01318 R25 2.65012 -0.00008 0.00047 -0.00128 -0.00064 2.64948 R26 2.25246 -0.00127 0.00002 -0.00135 -0.00133 2.25113 A1 1.90876 -0.00309 0.00493 -0.01377 -0.00841 1.90035 A2 1.90895 0.00109 -0.00363 -0.00392 -0.00730 1.90165 A3 1.95795 -0.00163 0.00278 -0.00141 0.00024 1.95819 A4 1.87314 0.00013 0.00566 0.01082 0.01658 1.88972 A5 1.91988 0.00270 -0.00568 0.01767 0.01173 1.93162 A6 1.89315 0.00091 -0.00394 -0.00884 -0.01227 1.88087 A7 1.90741 0.00112 0.00056 0.01298 0.01373 1.92114 A8 1.94167 -0.00106 0.00087 -0.01194 -0.01063 1.93104 A9 1.93895 -0.00135 0.00223 0.00386 0.00468 1.94363 A10 1.88108 -0.00005 -0.00014 0.00283 0.00257 1.88364 A11 1.84843 0.00043 -0.00127 0.00562 0.00472 1.85315 A12 1.94274 0.00106 -0.00236 -0.01188 -0.01396 1.92878 A13 2.03413 -0.00158 -0.00371 -0.01613 -0.02382 2.01031 A14 2.04398 -0.00137 -0.00058 -0.00400 -0.00449 2.03948 A15 2.01099 0.00241 0.00212 0.01322 0.01499 2.02598 A16 2.09024 -0.00129 0.00026 -0.00306 -0.00268 2.08756 A17 2.10224 0.00028 -0.00131 -0.00190 -0.00311 2.09913 A18 2.10246 -0.00042 -0.00036 -0.00008 -0.00032 2.10214 A19 2.06331 0.00004 0.00171 0.00106 0.00253 2.06584 A20 2.10432 0.00004 -0.00102 -0.00512 -0.00602 2.09830 A21 2.07831 0.00129 0.00095 0.00600 0.00702 2.08533 A22 2.08150 -0.00171 0.00100 -0.00556 -0.00499 2.07651 A23 2.03243 -0.00130 -0.00228 -0.01229 -0.01408 2.01835 A24 2.09543 0.00084 -0.00105 -0.00487 -0.00684 2.08859 A25 2.06901 0.00054 0.00277 0.01343 0.01652 2.08553 A26 1.51318 0.00028 0.00473 0.02337 0.02679 1.53997 A27 1.15131 0.00023 0.00238 0.00804 0.01065 1.16196 A28 1.95047 -0.00143 -0.00328 -0.04405 -0.04669 1.90378 A29 1.86094 0.00038 0.00117 0.00213 0.00267 1.86360 A30 2.29038 -0.00149 -0.00188 -0.00760 -0.00939 2.28100 A31 2.13186 0.00111 0.00074 0.00547 0.00651 2.13838 A32 1.88574 0.00210 -0.00017 0.00069 0.00007 1.88582 A33 2.07360 -0.00189 -0.00057 -0.00728 -0.00760 2.06600 A34 2.17553 -0.00046 0.00126 0.00114 0.00248 2.17802 A35 1.86520 -0.00063 -0.00003 -0.00113 -0.00155 1.86365 A36 2.16612 0.00077 0.00182 0.01419 0.01589 2.18201 A37 2.06077 -0.00017 0.00075 0.00526 0.00578 2.06655 A38 1.87331 0.00024 0.00039 -0.00120 -0.00122 1.87210 A39 2.28805 -0.00066 0.00007 -0.00166 -0.00214 2.28591 A40 2.12175 0.00043 0.00031 0.00348 0.00325 2.12500 A41 1.93176 -0.00225 -0.00060 -0.00766 -0.00835 1.92341 D1 2.50240 -0.00126 -0.01376 -0.09591 -0.10913 2.39327 D2 0.42735 -0.00126 -0.01447 -0.10035 -0.11443 0.31291 D3 -1.74746 -0.00085 -0.01368 -0.07894 -0.09203 -1.83949 D4 0.45569 -0.00027 -0.02134 -0.09876 -0.12008 0.33561 D5 -1.61936 -0.00027 -0.02205 -0.10320 -0.12539 -1.74475 D6 2.48902 0.00014 -0.02126 -0.08179 -0.10299 2.38603 D7 -1.64569 -0.00110 -0.01571 -0.08407 -0.09997 -1.74567 D8 2.56244 -0.00110 -0.01643 -0.08851 -0.10528 2.45716 D9 0.38763 -0.00069 -0.01564 -0.06709 -0.08288 0.30475 D10 1.83935 0.00111 -0.01438 -0.07018 -0.08506 1.75429 D11 -2.37470 0.00081 -0.01308 -0.07622 -0.08901 -2.46371 D12 -0.31837 0.00344 -0.01751 -0.07092 -0.08746 -0.40583 D13 3.00936 0.00199 0.00921 0.06423 0.07370 3.08306 D14 0.30817 0.00168 0.00989 0.06983 0.07988 0.38805 D15 -1.14507 -0.00117 0.01347 0.05818 0.07143 -1.07363 D16 2.43693 -0.00148 0.01414 0.06378 0.07761 2.51454 D17 0.89883 0.00104 0.01465 0.07599 0.09081 0.98965 D18 -1.80235 0.00072 0.01533 0.08160 0.09698 -1.70537 D19 2.78541 -0.00057 0.01037 0.02763 0.03803 2.82344 D20 -0.89644 -0.00142 0.01359 0.03769 0.05142 -0.84502 D21 -1.42855 0.00030 0.01149 0.04858 0.05997 -1.36857 D22 1.17279 -0.00055 0.01470 0.05864 0.07336 1.24615 D23 0.61121 0.00104 0.00931 0.04909 0.05854 0.66975 D24 -3.07064 0.00019 0.01252 0.05914 0.07192 -2.99871 D25 -0.46471 0.00495 0.01371 0.12760 0.14218 -0.32253 D26 -2.38188 0.00472 0.01540 0.13858 0.15429 -2.22760 D27 1.86450 0.00301 0.01301 0.11752 0.13091 1.99540 D28 -2.64283 0.00089 -0.00130 -0.00754 -0.00895 -2.65178 D29 0.68426 0.00153 -0.00147 -0.00198 -0.00360 0.68067 D30 -0.05678 0.00003 0.00174 0.00268 0.00444 -0.05234 D31 -3.01288 0.00067 0.00157 0.00824 0.00980 -3.00308 D32 0.04505 -0.00015 -0.00025 -0.01302 -0.01320 0.03185 D33 -2.88613 0.00170 -0.00514 0.01178 0.00653 -2.87960 D34 3.00112 -0.00071 -0.00018 -0.01879 -0.01887 2.98224 D35 0.06994 0.00114 -0.00507 0.00602 0.00086 0.07080 D36 2.75850 0.00013 -0.00331 -0.01280 -0.01609 2.74241 D37 0.06639 0.00026 -0.00137 -0.00060 -0.00182 0.06457 D38 -0.59035 -0.00185 0.00123 -0.03856 -0.03724 -0.62759 D39 3.00073 -0.00171 0.00316 -0.02635 -0.02297 2.97776 D40 -1.22624 -0.00174 -0.00134 -0.07636 -0.07778 -1.30402 D41 2.44776 -0.00131 -0.00260 -0.06824 -0.07086 2.37690 D42 -0.11437 -0.00147 0.00267 -0.05980 -0.05750 -0.17186 D43 -2.72355 -0.00104 0.00141 -0.05168 -0.05057 -2.77413 D44 3.02714 0.00051 -0.00064 -0.03495 -0.03551 2.99163 D45 0.41795 0.00094 -0.00190 -0.02683 -0.02858 0.38937 D46 1.48671 0.00114 -0.00012 0.07548 0.07425 1.56096 D47 0.11620 0.00091 -0.00600 0.04620 0.04043 0.15663 D48 -3.02532 -0.00085 -0.00310 0.02412 0.02066 -3.00466 D49 0.06955 0.00104 0.00129 0.04897 0.05020 0.11975 D50 -2.42738 0.00122 -0.00251 0.02101 0.01846 -2.40892 D51 2.63991 0.00011 0.00190 0.03703 0.03880 2.67870 D52 0.14298 0.00028 -0.00190 0.00907 0.00705 0.15003 D53 -0.00027 -0.00038 -0.00490 -0.02136 -0.02603 -0.02631 D54 -3.12808 -0.00136 0.01413 -0.07452 -0.06032 3.09478 D55 2.54222 -0.00012 -0.00087 0.00868 0.00786 2.55008 D56 -0.58559 -0.00110 0.01817 -0.04448 -0.02643 -0.61202 D57 -0.07438 -0.00038 0.00690 -0.01640 -0.00981 -0.08419 D58 3.05503 0.00047 -0.00992 0.03058 0.02059 3.07561 Item Value Threshold Converged? Maximum Force 0.009069 0.000450 NO RMS Force 0.001837 0.000300 NO Maximum Displacement 0.236959 0.001800 NO RMS Displacement 0.072958 0.001200 NO Predicted change in Energy=-2.494991D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.375401 -0.713781 -0.387183 2 6 0 1.207259 0.822146 -0.551772 3 1 0 2.151577 -0.903300 0.328531 4 1 0 1.678017 -1.138589 -1.337108 5 1 0 1.093081 1.073970 -1.601010 6 1 0 2.076776 1.342661 -0.177645 7 1 0 -0.106945 2.369912 0.349507 8 1 0 -2.177386 1.090648 -0.072012 9 1 0 -2.038383 -1.351899 -0.276186 10 1 0 0.120156 -2.461503 0.108281 11 6 0 -0.050798 1.319103 0.142478 12 6 0 -1.223067 0.603302 -0.122602 13 6 0 -1.144534 -0.762571 -0.220251 14 6 0 0.080984 -1.391504 0.032736 15 6 0 1.395004 -1.461180 2.524750 16 6 0 0.083523 -0.877123 2.171756 17 6 0 0.214735 0.519804 2.174869 18 6 0 1.661083 0.815179 2.367427 19 8 0 2.321946 -0.413642 2.505242 20 1 0 -0.796666 -1.404703 2.451878 21 1 0 -0.499416 1.200028 2.577619 22 8 0 1.704436 -2.586573 2.769480 23 8 0 2.250171 1.850236 2.393794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553845 0.000000 3 H 1.072666 2.154956 0.000000 4 H 1.083696 2.163989 1.747562 0.000000 5 H 2.179251 1.085058 2.958570 2.303739 0.000000 6 H 2.182839 1.080262 2.303508 2.767664 1.750947 7 H 3.499890 2.221490 3.976843 4.282563 2.631358 8 H 3.997199 3.429007 4.782906 4.629698 3.610273 9 H 3.474686 3.916199 4.257076 3.870748 4.176850 10 H 2.208089 3.521337 2.569665 2.503234 4.045717 11 C 2.539135 1.520413 3.134350 3.349362 2.099595 12 C 2.925192 2.477612 3.723116 3.595205 2.787788 13 C 2.525930 2.855200 3.344446 3.058686 3.207227 14 C 1.520249 2.551547 2.147835 2.119188 3.126025 15 C 3.006384 3.835859 2.388936 3.885629 4.851808 16 C 2.871202 3.401162 2.770382 3.863018 4.365746 17 C 3.071317 2.917376 3.030767 4.150355 3.916101 18 C 3.163418 2.954273 2.711246 4.188208 4.017225 19 O 3.058129 3.480666 2.237602 3.962808 4.537004 20 H 3.640813 4.242227 3.667717 4.533353 5.112814 21 H 3.995955 3.584498 4.063269 5.053260 4.473575 22 O 3.685123 4.785109 2.998596 4.354471 5.733630 23 O 3.882427 3.289528 3.443399 4.814568 4.230828 6 7 8 9 10 6 H 0.000000 7 H 2.470177 0.000000 8 H 4.262929 2.470005 0.000000 9 H 4.919848 4.239555 2.455004 0.000000 10 H 4.287398 4.842762 4.234263 2.457301 0.000000 11 C 2.151652 1.072480 2.149552 3.355597 3.784624 12 C 3.382107 2.142318 1.072750 2.123945 3.354189 13 C 3.848462 3.348682 2.126777 1.072102 2.143302 14 C 3.391623 3.779406 3.357422 2.142129 1.073378 15 C 3.953388 4.654546 5.100684 4.432306 2.909503 16 C 3.797392 3.728285 3.744106 3.274190 2.601833 17 C 3.111047 2.618840 3.331153 3.819357 3.628764 18 C 2.632192 3.100826 4.556380 5.036961 4.267885 19 O 3.215990 4.277251 5.398992 5.256343 3.845392 20 H 4.766453 4.375317 3.808305 2.997830 2.729439 21 H 3.774731 2.546988 3.138167 4.126131 4.459631 22 O 4.925755 5.805525 6.055128 4.980883 3.099607 23 O 2.626785 3.163094 5.124494 5.981151 5.324625 11 12 13 14 15 11 C 0.000000 12 C 1.398875 0.000000 13 C 2.379327 1.371609 0.000000 14 C 2.716027 2.388289 1.400519 0.000000 15 C 3.936438 4.257329 3.804253 2.818091 0.000000 16 C 2.993230 3.027030 2.691272 2.200000 1.478414 17 C 2.200000 2.711570 3.037877 2.873973 2.332327 18 C 2.852171 3.816210 4.129995 3.580076 2.297250 19 O 3.770275 4.528449 4.423409 3.477271 1.398906 20 H 3.648119 3.292696 2.770129 2.573459 2.193608 21 H 2.478982 2.858486 3.477937 3.678223 3.267055 22 O 5.023574 5.206698 4.514654 3.399051 1.192540 23 O 3.262666 4.466595 5.018368 4.559478 3.422563 16 17 18 19 20 16 C 0.000000 17 C 1.403080 0.000000 18 C 2.321824 1.488707 0.000000 19 O 2.310101 2.328263 1.402046 0.000000 20 H 1.063740 2.191665 3.312935 3.272735 0.000000 21 H 2.195244 1.065328 2.204551 3.251039 2.624651 22 O 2.430401 3.496048 3.425703 2.274373 2.784456 23 O 3.490294 2.441511 1.191244 2.267756 4.458836 21 22 23 21 H 0.000000 22 O 4.385444 0.000000 23 O 2.831394 4.486005 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.728494 -0.471350 1.550603 2 6 0 1.348380 0.921277 1.249329 3 1 0 -0.325100 -0.354253 1.714435 4 1 0 1.171719 -0.865189 2.457708 5 1 0 2.286180 1.034859 1.783164 6 1 0 0.685052 1.710963 1.570824 7 1 0 1.824213 2.070464 -0.591315 8 1 0 3.032858 0.192936 -1.647245 9 1 0 2.480294 -2.100944 -0.969132 10 1 0 0.634325 -2.467286 0.610906 11 6 0 1.680211 1.072185 -0.226738 12 6 0 2.387021 0.014930 -0.809390 13 6 0 2.064861 -1.266133 -0.440067 14 6 0 0.990412 -1.470125 0.434804 15 6 0 -1.712384 -0.922620 -0.145515 16 6 0 -0.522246 -0.795908 -1.013401 17 6 0 -0.242419 0.569946 -1.170797 18 6 0 -1.162262 1.304863 -0.259735 19 8 0 -1.971452 0.350575 0.372942 20 1 0 -0.357138 -1.538873 -1.756558 21 1 0 0.041654 1.034225 -2.086587 22 8 0 -2.371120 -1.875883 0.136455 23 8 0 -1.261737 2.467896 -0.021992 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2248593 0.8837984 0.6782483 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 823.2567318892 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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999733 -0.002065 0.000349 0.023005 Ang= -2.65 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) = -605.602362761 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0022 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 -0.001073890 0.004304925 -0.000811177 2 6 -0.000556959 0.001560968 0.003670811 3 1 0.003719104 -0.004117813 -0.003147770 4 1 0.000442547 -0.000713159 0.000659752 5 1 0.001175662 -0.000590720 0.000163972 6 1 0.000138789 -0.000010705 -0.000796670 7 1 0.000138214 0.000559808 0.000303225 8 1 -0.000358960 -0.000390174 0.000209979 9 1 -0.000523857 -0.000334717 0.000405785 10 1 -0.000756554 -0.000481789 -0.000185254 11 6 -0.002633506 -0.012917503 0.016328848 12 6 0.002371890 0.002555577 -0.001049037 13 6 0.001441095 -0.004036346 -0.001718044 14 6 -0.004769532 0.005699110 0.018191094 15 6 -0.000366300 -0.001712523 -0.001151536 16 6 0.000382357 0.001068638 -0.019855040 17 6 0.004372063 0.007866372 -0.015301296 18 6 -0.001467123 -0.001416984 0.004118551 19 8 -0.002106105 0.000457839 0.000900420 20 1 -0.001040510 -0.000851524 0.000008308 21 1 -0.000574735 0.000693919 -0.000450075 22 8 0.001349659 0.002272285 -0.000487117 23 8 0.000696652 0.000534517 -0.000007726 ------------------------------------------------------------------- Cartesian Forces: Max 0.019855040 RMS 0.004958562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019596046 RMS 0.003553064 Search for a local minimum. Step number 16 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -1.82D-03 DEPred=-2.49D-03 R= 7.30D-01 TightC=F SS= 1.41D+00 RLast= 5.51D-01 DXNew= 5.0454D+00 1.6534D+00 Trust test= 7.30D-01 RLast= 5.51D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.01198 0.01388 0.01546 0.01665 Eigenvalues --- 0.02041 0.02157 0.02353 0.02495 0.02715 Eigenvalues --- 0.02869 0.03288 0.03868 0.04287 0.04932 Eigenvalues --- 0.05433 0.05498 0.06159 0.07045 0.09240 Eigenvalues --- 0.09817 0.10506 0.12183 0.13355 0.13628 Eigenvalues --- 0.13846 0.14379 0.14862 0.15564 0.15845 Eigenvalues --- 0.16429 0.19846 0.21162 0.22343 0.23154 Eigenvalues --- 0.23784 0.25015 0.29137 0.29626 0.30050 Eigenvalues --- 0.31454 0.31661 0.33287 0.34018 0.34053 Eigenvalues --- 0.35033 0.35045 0.35064 0.35084 0.35247 Eigenvalues --- 0.37264 0.38460 0.43086 0.44644 0.46458 Eigenvalues --- 0.48302 0.52278 0.59908 1.03458 1.06458 Eigenvalues --- 1.091371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.95042489D-03 EMin= 3.73264832D-03 Quartic linear search produced a step of -0.09357. Iteration 1 RMS(Cart)= 0.03628207 RMS(Int)= 0.00072754 Iteration 2 RMS(Cart)= 0.00126657 RMS(Int)= 0.00019464 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00019464 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019464 Iteration 1 RMS(Cart)= 0.00010755 RMS(Int)= 0.00001976 Iteration 2 RMS(Cart)= 0.00001440 RMS(Int)= 0.00002087 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00002117 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00002122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93634 -0.00101 -0.00138 0.00550 0.00412 2.94046 R2 2.02705 0.00323 0.00171 0.00356 0.00531 2.03236 R3 2.04789 -0.00018 0.00030 -0.00001 0.00029 2.04818 R4 2.87285 0.00511 -0.00059 0.00771 0.00710 2.87996 R5 2.05046 -0.00042 0.00002 -0.00067 -0.00065 2.04981 R6 2.04140 -0.00017 -0.00016 0.00014 -0.00003 2.04137 R7 2.87316 0.00179 0.00082 -0.00339 -0.00261 2.87055 R8 4.51443 -0.00208 -0.00841 0.06734 0.05888 4.57331 R9 2.02669 0.00060 0.00008 0.00160 0.00168 2.02838 R10 2.02720 0.00015 -0.00007 0.00108 0.00101 2.02821 R11 2.02598 0.00060 0.00008 0.00168 0.00175 2.02773 R12 2.02839 0.00044 0.00004 0.00172 0.00176 2.03015 R13 2.64349 -0.00253 0.00073 -0.01041 -0.00971 2.63378 R14 4.15740 -0.01960 0.00000 0.00000 0.00000 4.15740 R15 2.59197 -0.00105 -0.00010 0.00485 0.00490 2.59686 R16 2.64660 -0.00358 0.00084 -0.01173 -0.01070 2.63590 R17 4.15740 -0.01486 0.00000 0.00000 0.00000 4.15740 R18 2.79380 0.00202 0.00106 -0.00309 -0.00210 2.79170 R19 2.64355 -0.00043 0.00058 -0.00301 -0.00246 2.64109 R20 2.25357 -0.00189 -0.00035 -0.00037 -0.00072 2.25285 R21 2.65144 0.00306 0.00182 -0.01235 -0.01060 2.64083 R22 2.01018 0.00129 0.00057 0.00315 0.00372 2.01390 R23 2.81325 -0.00383 -0.00025 -0.00336 -0.00365 2.80960 R24 2.01318 0.00066 0.00025 0.00149 0.00174 2.01492 R25 2.64948 -0.00404 0.00006 -0.00375 -0.00378 2.64570 R26 2.25113 0.00081 0.00012 0.00001 0.00013 2.25126 A1 1.90035 0.00563 0.00079 0.01486 0.01629 1.91664 A2 1.90165 0.00178 0.00068 0.00490 0.00551 1.90716 A3 1.95819 -0.00200 -0.00002 -0.00437 -0.00509 1.95310 A4 1.88972 -0.00354 -0.00155 -0.00865 -0.01053 1.87919 A5 1.93162 -0.00151 -0.00110 -0.00159 -0.00269 1.92893 A6 1.88087 -0.00050 0.00115 -0.00555 -0.00404 1.87683 A7 1.92114 -0.00018 -0.00128 -0.00261 -0.00397 1.91717 A8 1.93104 0.00026 0.00099 -0.00008 0.00114 1.93218 A9 1.94363 -0.00137 -0.00044 -0.00004 -0.00077 1.94286 A10 1.88364 -0.00049 -0.00024 -0.00523 -0.00552 1.87812 A11 1.85315 -0.00005 -0.00044 0.00850 0.00822 1.86137 A12 1.92878 0.00184 0.00131 -0.00044 0.00091 1.92969 A13 2.01031 -0.00691 0.00223 -0.04370 -0.04143 1.96888 A14 2.03948 -0.00144 0.00042 -0.00842 -0.00797 2.03152 A15 2.02598 0.00274 -0.00140 0.01344 0.01201 2.03799 A16 2.08756 -0.00122 0.00025 -0.00537 -0.00501 2.08255 A17 2.09913 0.00064 0.00029 0.00092 0.00120 2.10033 A18 2.10214 -0.00037 0.00003 -0.00255 -0.00252 2.09961 A19 2.06584 -0.00038 -0.00024 -0.00262 -0.00312 2.06272 A20 2.09830 0.00062 0.00056 -0.00128 -0.00078 2.09752 A21 2.08533 0.00054 -0.00066 0.00569 0.00490 2.09023 A22 2.07651 -0.00120 0.00047 -0.00972 -0.00926 2.06725 A23 2.01835 -0.00025 0.00132 -0.00356 -0.00189 2.01646 A24 2.08859 0.00250 0.00064 -0.00117 -0.00112 2.08748 A25 2.08553 -0.00269 -0.00155 0.00029 -0.00113 2.08440 A26 1.53997 -0.00619 -0.00251 0.01943 0.01692 1.55689 A27 1.16196 0.00880 -0.00100 0.00807 0.00747 1.16943 A28 1.90378 -0.00222 0.00437 -0.02266 -0.01848 1.88530 A29 1.86360 -0.00244 -0.00025 -0.00528 -0.00539 1.85821 A30 2.28100 0.00638 0.00088 0.00778 0.00858 2.28958 A31 2.13838 -0.00392 -0.00061 -0.00239 -0.00306 2.13532 A32 1.88582 -0.00223 -0.00001 0.00604 0.00593 1.89175 A33 2.06600 0.00169 0.00071 -0.00168 -0.00099 2.06501 A34 2.17802 -0.00038 -0.00023 0.00249 0.00219 2.18021 A35 1.86365 0.00218 0.00014 -0.00237 -0.00205 1.86159 A36 2.18201 -0.00083 -0.00149 0.00646 0.00495 2.18695 A37 2.06655 -0.00137 -0.00054 0.00111 0.00053 2.06708 A38 1.87210 -0.00158 0.00011 0.00022 0.00026 1.87236 A39 2.28591 0.00115 0.00020 -0.00163 -0.00149 2.28442 A40 2.12500 0.00041 -0.00030 0.00176 0.00140 2.12640 A41 1.92341 0.00396 0.00078 0.00100 0.00178 1.92518 D1 2.39327 -0.00109 0.01021 -0.08854 -0.07822 2.31505 D2 0.31291 -0.00052 0.01071 -0.08034 -0.06959 0.24333 D3 -1.83949 -0.00211 0.00861 -0.07969 -0.07103 -1.91052 D4 0.33561 -0.00106 0.01124 -0.08940 -0.07812 0.25748 D5 -1.74475 -0.00050 0.01173 -0.08121 -0.06949 -1.81424 D6 2.38603 -0.00208 0.00964 -0.08055 -0.07093 2.31510 D7 -1.74567 -0.00037 0.00935 -0.08299 -0.07354 -1.81921 D8 2.45716 0.00020 0.00985 -0.07480 -0.06491 2.39225 D9 0.30475 -0.00139 0.00776 -0.07414 -0.06635 0.23840 D10 1.75429 -0.00635 0.00796 -0.05425 -0.04570 1.70859 D11 -2.46371 -0.00307 0.00833 -0.04498 -0.03603 -2.49974 D12 -0.40583 -0.00668 0.00818 -0.05784 -0.04867 -0.45450 D13 3.08306 -0.00078 -0.00690 0.06813 0.06117 -3.13896 D14 0.38805 0.00096 -0.00747 0.07834 0.07093 0.45898 D15 -1.07363 0.00398 -0.00668 0.08305 0.07663 -0.99700 D16 2.51454 0.00572 -0.00726 0.09326 0.08639 2.60093 D17 0.98965 -0.00145 -0.00850 0.06836 0.06005 1.04970 D18 -1.70537 0.00029 -0.00907 0.07856 0.06981 -1.63555 D19 2.82344 0.00035 -0.00356 0.03547 0.03205 2.85549 D20 -0.84502 0.00013 -0.00481 0.03320 0.02872 -0.81629 D21 -1.36857 -0.00066 -0.00561 0.03753 0.03190 -1.33668 D22 1.24615 -0.00088 -0.00686 0.03527 0.02857 1.27472 D23 0.66975 -0.00033 -0.00548 0.03592 0.03048 0.70022 D24 -2.99871 -0.00055 -0.00673 0.03365 0.02715 -2.97157 D25 -0.32253 -0.01020 -0.01330 0.03719 0.02416 -0.29837 D26 -2.22760 -0.00879 -0.01444 0.05362 0.03916 -2.18844 D27 1.99540 -0.00657 -0.01225 0.04800 0.03572 2.03112 D28 -2.65178 0.00010 0.00084 -0.01094 -0.01023 -2.66201 D29 0.68067 0.00083 0.00034 0.01428 0.01450 0.69517 D30 -0.05234 -0.00015 -0.00042 -0.01402 -0.01438 -0.06672 D31 -3.00308 0.00058 -0.00092 0.01121 0.01034 -2.99273 D32 0.03185 0.00016 0.00124 -0.01156 -0.01024 0.02161 D33 -2.87960 0.00030 -0.00061 0.01378 0.01301 -2.86659 D34 2.98224 -0.00046 0.00177 -0.03644 -0.03453 2.94772 D35 0.07080 -0.00032 -0.00008 -0.01110 -0.01128 0.05952 D36 2.74241 -0.00026 0.00151 -0.00870 -0.00712 2.73529 D37 0.06457 0.00085 0.00017 0.00290 0.00321 0.06778 D38 -0.62759 -0.00039 0.00348 -0.03476 -0.03102 -0.65862 D39 2.97776 0.00073 0.00215 -0.02317 -0.02069 2.95707 D40 -1.30402 -0.00751 0.00728 -0.01867 -0.01170 -1.31572 D41 2.37690 -0.00583 0.00663 -0.03049 -0.02400 2.35291 D42 -0.17186 0.00009 0.00538 -0.00245 0.00280 -0.16906 D43 -2.77413 0.00177 0.00473 -0.01426 -0.00950 -2.78363 D44 2.99163 -0.00096 0.00332 -0.00848 -0.00528 2.98635 D45 0.38937 0.00072 0.00267 -0.02029 -0.01758 0.37179 D46 1.56096 -0.00130 -0.00695 0.02882 0.02190 1.58286 D47 0.15663 0.00131 -0.00378 0.00077 -0.00289 0.15374 D48 -3.00466 0.00241 -0.00193 0.00636 0.00450 -3.00017 D49 0.11975 -0.00052 -0.00470 0.00274 -0.00182 0.11793 D50 -2.40892 -0.00019 -0.00173 -0.00534 -0.00701 -2.41594 D51 2.67870 -0.00159 -0.00363 0.01401 0.01040 2.68910 D52 0.15003 -0.00126 -0.00066 0.00593 0.00520 0.15523 D53 -0.02631 0.00114 0.00244 -0.00168 0.00067 -0.02564 D54 3.09478 -0.00019 0.00564 0.01827 0.02384 3.11862 D55 2.55008 0.00094 -0.00074 0.00810 0.00736 2.55744 D56 -0.61202 -0.00039 0.00247 0.02805 0.03053 -0.58149 D57 -0.08419 -0.00165 0.00092 0.00012 0.00102 -0.08317 D58 3.07561 -0.00049 -0.00193 -0.01755 -0.01956 3.05605 Item Value Threshold Converged? Maximum Force 0.010728 0.000450 NO RMS Force 0.002793 0.000300 NO Maximum Displacement 0.140252 0.001800 NO RMS Displacement 0.035952 0.001200 NO Predicted change in Energy=-1.115778D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372583 -0.711726 -0.400119 2 6 0 1.203590 0.830187 -0.523259 3 1 0 2.171544 -0.937476 0.283513 4 1 0 1.641728 -1.120463 -1.367190 5 1 0 1.134112 1.110695 -1.568768 6 1 0 2.056840 1.342672 -0.103427 7 1 0 -0.153595 2.350388 0.346465 8 1 0 -2.197648 1.055025 -0.108417 9 1 0 -2.033727 -1.388615 -0.280645 10 1 0 0.134592 -2.459263 0.149180 11 6 0 -0.080031 1.299723 0.139542 12 6 0 -1.236789 0.578746 -0.151335 13 6 0 -1.144486 -0.789702 -0.236544 14 6 0 0.082481 -1.391508 0.042751 15 6 0 1.381395 -1.458047 2.510958 16 6 0 0.082981 -0.839989 2.172499 17 6 0 0.239767 0.548621 2.182475 18 6 0 1.691163 0.812417 2.367845 19 8 0 2.326655 -0.428736 2.493590 20 1 0 -0.808810 -1.355157 2.446449 21 1 0 -0.458643 1.244681 2.588195 22 8 0 1.673799 -2.588553 2.751158 23 8 0 2.297453 1.836703 2.417663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556027 0.000000 3 H 1.075478 2.170817 0.000000 4 H 1.083850 2.170074 1.743275 0.000000 5 H 2.178033 1.084712 2.949952 2.297036 0.000000 6 H 2.185586 1.080248 2.315589 2.799366 1.747131 7 H 3.501878 2.215712 4.027441 4.266919 2.619760 8 H 3.994128 3.433813 4.818040 4.588907 3.638180 9 H 3.474968 3.932196 4.266861 3.842063 4.235683 10 H 2.210935 3.523551 2.546184 2.522542 4.085950 11 C 2.539144 1.519030 3.177322 3.330464 2.104328 12 C 2.921649 2.481330 3.755629 3.556890 2.813051 13 C 2.523584 2.867003 3.359814 3.025020 3.252436 14 C 1.524008 2.552094 2.151347 2.119586 3.156571 15 C 3.005236 3.804485 2.420091 3.901508 4.827396 16 C 2.880606 3.363386 2.817777 3.877854 4.348232 17 C 3.088938 2.886041 3.089709 4.165507 3.897128 18 C 3.175867 2.931984 2.763572 4.205823 3.987004 19 O 3.060048 3.456522 2.273174 3.981612 4.504971 20 H 3.643546 4.200554 3.706110 4.539169 5.096797 21 H 4.013844 3.551897 4.122044 5.064635 4.453668 22 O 3.680185 4.757173 3.010495 4.372311 5.712921 23 O 3.910213 3.295244 3.502358 4.847671 4.215695 6 7 8 9 10 6 H 0.000000 7 H 2.470611 0.000000 8 H 4.264205 2.462324 0.000000 9 H 4.921796 4.231821 2.455181 0.000000 10 H 4.267734 4.822314 4.225627 2.456144 0.000000 11 C 2.151069 1.073371 2.146081 3.349723 3.765120 12 C 3.381401 2.135376 1.073282 2.126580 3.346714 13 C 3.848796 3.343939 2.128047 1.073029 2.138284 14 C 3.375678 3.761616 3.347740 2.140777 1.074311 15 C 3.890407 4.641702 5.097667 4.411454 2.852182 16 C 3.720211 3.683595 3.740979 3.286238 2.592013 17 C 3.026156 2.602312 3.383138 3.871513 3.632177 18 C 2.553836 3.139182 4.616664 5.072854 4.248443 19 O 3.155184 4.299455 5.425985 5.256490 3.797952 20 H 4.689574 4.309328 3.776929 2.989747 2.717812 21 H 3.685389 2.518133 3.214315 4.200641 4.474363 22 O 4.873388 5.789219 6.036633 4.937351 3.025916 23 O 2.580282 3.249826 5.215174 6.036776 5.317829 11 12 13 14 15 11 C 0.000000 12 C 1.393738 0.000000 13 C 2.374910 1.374202 0.000000 14 C 2.697870 2.379084 1.394856 0.000000 15 C 3.919780 4.253377 3.791507 2.789920 0.000000 16 C 2.955986 3.025691 2.704199 2.200000 1.477305 17 C 2.200000 2.761846 3.091749 2.892621 2.331937 18 C 2.887894 3.869596 4.170195 3.584858 2.295962 19 O 3.784343 4.550690 4.430886 3.459749 1.397605 20 H 3.591842 3.266746 2.762403 2.563881 2.193568 21 H 2.478362 2.924723 3.547991 3.704267 3.270542 22 O 5.001515 5.189198 4.483856 3.361649 1.192158 23 O 3.336258 4.546765 5.078362 4.579045 3.421000 16 17 18 19 20 16 C 0.000000 17 C 1.397469 0.000000 18 C 2.314056 1.486776 0.000000 19 O 2.303542 2.325322 1.400043 0.000000 20 H 1.065709 2.189421 3.309746 3.269804 0.000000 21 H 2.193630 1.066248 2.203877 3.250717 2.627141 22 O 2.433727 3.495956 3.422547 2.270985 2.788810 23 O 3.482625 2.438964 1.191315 2.266898 4.453950 21 22 23 21 H 0.000000 22 O 4.389483 0.000000 23 O 2.824118 4.481412 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750295 -0.440275 1.557670 2 6 0 1.294145 0.979471 1.226356 3 1 0 -0.304361 -0.388224 1.761739 4 1 0 1.240163 -0.811683 2.450315 5 1 0 2.202588 1.166344 1.788861 6 1 0 0.576369 1.737706 1.503508 7 1 0 1.781319 2.098417 -0.622968 8 1 0 3.062181 0.249766 -1.625423 9 1 0 2.544836 -2.051550 -0.944093 10 1 0 0.674780 -2.432561 0.601988 11 6 0 1.659155 1.101985 -0.243069 12 6 0 2.412451 0.065397 -0.791280 13 6 0 2.113794 -1.222541 -0.416515 14 6 0 1.028789 -1.432155 0.434631 15 6 0 -1.660771 -0.980005 -0.153148 16 6 0 -0.483854 -0.778696 -1.023074 17 6 0 -0.271940 0.595078 -1.167146 18 6 0 -1.223726 1.272015 -0.247167 19 8 0 -1.980955 0.273109 0.376462 20 1 0 -0.276824 -1.509543 -1.770561 21 1 0 -0.008547 1.085916 -2.076315 22 8 0 -2.275603 -1.964074 0.120403 23 8 0 -1.393759 2.427686 -0.013191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2245376 0.8835656 0.6761891 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 823.2248842793 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= 3.01D-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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.000086 0.001339 -0.018004 Ang= -2.07 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) = -605.603422978 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0022 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 -0.001904829 0.001747930 0.001523813 2 6 0.001294423 0.000054650 0.002835348 3 1 0.002048211 -0.001986422 -0.003070565 4 1 -0.000307548 -0.000190024 0.000315039 5 1 0.000423204 -0.000538894 0.000154921 6 1 -0.000226694 0.000330311 -0.001147530 7 1 0.000116082 0.000336724 -0.000613294 8 1 0.000188227 -0.000292692 -0.000388165 9 1 0.000186400 -0.000102520 -0.000399079 10 1 -0.000450764 -0.000061167 -0.000755924 11 6 0.001799373 -0.004258813 0.014810221 12 6 0.000041498 0.000711247 0.001670763 13 6 -0.000772358 -0.000741872 0.001773795 14 6 0.000212384 0.001454481 0.015931882 15 6 0.000627985 -0.000233712 0.000515579 16 6 -0.002870586 -0.005750142 -0.017232040 17 6 -0.000190222 0.006788484 -0.018217323 18 6 -0.001001349 -0.000025092 0.005667545 19 8 -0.000277409 0.001093337 0.000130524 20 1 0.000257510 0.000076158 -0.000176502 21 1 -0.000408797 -0.000030921 -0.000839635 22 8 0.000398413 0.001289344 -0.001311619 23 8 0.000816847 0.000329604 -0.001177754 ------------------------------------------------------------------- Cartesian Forces: Max 0.018217323 RMS 0.004344903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018373837 RMS 0.002480329 Search for a local minimum. Step number 17 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 16 17 DE= -1.06D-03 DEPred=-1.12D-03 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 5.0454D+00 9.7695D-01 Trust test= 9.50D-01 RLast= 3.26D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00312 0.01245 0.01399 0.01597 0.01769 Eigenvalues --- 0.02050 0.02230 0.02375 0.02515 0.02821 Eigenvalues --- 0.02847 0.03417 0.03892 0.04222 0.04921 Eigenvalues --- 0.05473 0.05988 0.06066 0.07127 0.09225 Eigenvalues --- 0.09839 0.10633 0.12266 0.13368 0.13606 Eigenvalues --- 0.13988 0.14730 0.14898 0.15502 0.15771 Eigenvalues --- 0.16493 0.19752 0.21172 0.22495 0.23508 Eigenvalues --- 0.24129 0.25083 0.29050 0.29609 0.30045 Eigenvalues --- 0.31464 0.31580 0.33279 0.33995 0.34047 Eigenvalues --- 0.35023 0.35064 0.35079 0.35100 0.35180 Eigenvalues --- 0.36776 0.39297 0.43053 0.44582 0.46144 Eigenvalues --- 0.48039 0.52043 0.58813 0.92502 1.05884 Eigenvalues --- 1.067571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.37553634D-03 EMin= 3.11748350D-03 Quartic linear search produced a step of 0.06627. Iteration 1 RMS(Cart)= 0.02887468 RMS(Int)= 0.00100147 Iteration 2 RMS(Cart)= 0.00213672 RMS(Int)= 0.00039785 Iteration 3 RMS(Cart)= 0.00000478 RMS(Int)= 0.00039785 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039785 Iteration 1 RMS(Cart)= 0.00026368 RMS(Int)= 0.00004862 Iteration 2 RMS(Cart)= 0.00003574 RMS(Int)= 0.00005139 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00005216 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00005227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94046 0.00043 0.00027 0.00332 0.00378 2.94424 R2 2.03236 0.00046 0.00035 -0.00080 -0.00039 2.03197 R3 2.04818 -0.00029 0.00002 -0.00050 -0.00048 2.04770 R4 2.87996 0.00104 0.00047 0.00061 0.00144 2.88139 R5 2.04981 -0.00032 -0.00004 -0.00164 -0.00168 2.04813 R6 2.04137 -0.00047 0.00000 -0.00097 -0.00097 2.04040 R7 2.87055 0.00047 -0.00017 0.00024 -0.00031 2.87024 R8 4.57331 0.00098 0.00390 0.09353 0.09714 4.67045 R9 2.02838 0.00020 0.00011 0.00118 0.00129 2.02967 R10 2.02821 -0.00031 0.00007 -0.00103 -0.00097 2.02724 R11 2.02773 -0.00008 0.00012 0.00020 0.00031 2.02804 R12 2.03015 -0.00004 0.00012 0.00044 0.00056 2.03071 R13 2.63378 0.00062 -0.00064 -0.00282 -0.00362 2.63016 R14 4.15740 -0.01765 0.00000 0.00000 0.00000 4.15740 R15 2.59686 0.00177 0.00032 0.00618 0.00669 2.60355 R16 2.63590 0.00027 -0.00071 -0.00263 -0.00300 2.63290 R17 4.15740 -0.01837 0.00000 0.00000 0.00000 4.15740 R18 2.79170 0.00114 -0.00014 0.00098 0.00064 2.79234 R19 2.64109 0.00051 -0.00016 -0.00081 -0.00100 2.64010 R20 2.25285 -0.00139 -0.00005 -0.00173 -0.00178 2.25108 R21 2.64083 0.00161 -0.00070 -0.00266 -0.00357 2.63727 R22 2.01390 -0.00030 0.00025 -0.00117 -0.00092 2.01298 R23 2.80960 -0.00007 -0.00024 -0.00216 -0.00248 2.80712 R24 2.01492 -0.00007 0.00012 0.00020 0.00032 2.01523 R25 2.64570 -0.00070 -0.00025 -0.00296 -0.00335 2.64234 R26 2.25126 0.00065 0.00001 0.00020 0.00021 2.25147 A1 1.91664 0.00002 0.00108 0.01354 0.01581 1.93244 A2 1.90716 -0.00029 0.00037 -0.00555 -0.00567 1.90148 A3 1.95310 0.00098 -0.00034 0.01043 0.00925 1.96235 A4 1.87919 0.00018 -0.00070 -0.01331 -0.01439 1.86481 A5 1.92893 -0.00026 -0.00018 0.00478 0.00381 1.93274 A6 1.87683 -0.00067 -0.00027 -0.01157 -0.01091 1.86592 A7 1.91717 -0.00120 -0.00026 -0.01848 -0.01871 1.89846 A8 1.93218 0.00090 0.00008 0.01029 0.01041 1.94260 A9 1.94286 0.00030 -0.00005 0.00881 0.00832 1.95119 A10 1.87812 -0.00027 -0.00037 -0.00875 -0.00913 1.86898 A11 1.86137 0.00019 0.00054 0.00075 0.00129 1.86266 A12 1.92969 0.00000 0.00006 0.00605 0.00620 1.93589 A13 1.96888 -0.00494 -0.00275 -0.05745 -0.06031 1.90858 A14 2.03152 0.00001 -0.00053 -0.00617 -0.00636 2.02515 A15 2.03799 -0.00023 0.00080 0.01226 0.01252 2.05051 A16 2.08255 0.00038 -0.00033 -0.00141 -0.00151 2.08104 A17 2.10033 -0.00010 0.00008 -0.00147 -0.00132 2.09901 A18 2.09961 -0.00044 -0.00017 -0.00464 -0.00465 2.09496 A19 2.06272 0.00072 -0.00021 0.00924 0.00870 2.07142 A20 2.09752 0.00024 -0.00005 0.00236 0.00199 2.09950 A21 2.09023 -0.00024 0.00032 0.00182 0.00180 2.09204 A22 2.06725 0.00021 -0.00061 0.00499 0.00438 2.07162 A23 2.01646 0.00076 -0.00013 0.00138 0.00151 2.01797 A24 2.08748 -0.00063 -0.00007 -0.00140 -0.00187 2.08560 A25 2.08440 0.00000 -0.00008 -0.00343 -0.00349 2.08091 A26 1.55689 -0.00178 0.00112 0.02478 0.02576 1.58266 A27 1.16943 0.00413 0.00049 0.02033 0.02165 1.19108 A28 1.88530 -0.00147 -0.00122 -0.03673 -0.03826 1.84704 A29 1.85821 -0.00011 -0.00036 -0.00170 -0.00198 1.85624 A30 2.28958 0.00070 0.00057 0.00375 0.00417 2.29375 A31 2.13532 -0.00059 -0.00020 -0.00200 -0.00215 2.13316 A32 1.89175 -0.00093 0.00039 0.00073 0.00069 1.89244 A33 2.06501 0.00111 -0.00007 0.00478 0.00483 2.06984 A34 2.18021 0.00002 0.00015 0.00331 0.00339 2.18360 A35 1.86159 0.00069 -0.00014 0.00158 0.00160 1.86320 A36 2.18695 -0.00056 0.00033 -0.00426 -0.00399 2.18296 A37 2.06708 -0.00046 0.00003 -0.00434 -0.00439 2.06269 A38 1.87236 -0.00028 0.00002 -0.00055 -0.00105 1.87131 A39 2.28442 0.00056 -0.00010 0.00134 0.00086 2.28528 A40 2.12640 -0.00028 0.00009 -0.00066 -0.00094 2.12546 A41 1.92518 0.00075 0.00012 0.00049 0.00050 1.92569 D1 2.31505 -0.00019 -0.00518 -0.07596 -0.08116 2.23389 D2 0.24333 0.00034 -0.00461 -0.05989 -0.06454 0.17879 D3 -1.91052 -0.00052 -0.00471 -0.08131 -0.08634 -1.99686 D4 0.25748 -0.00024 -0.00518 -0.06446 -0.06951 0.18798 D5 -1.81424 0.00029 -0.00461 -0.04839 -0.05289 -1.86713 D6 2.31510 -0.00057 -0.00470 -0.06980 -0.07469 2.24041 D7 -1.81921 0.00017 -0.00487 -0.05293 -0.05793 -1.87714 D8 2.39225 0.00071 -0.00430 -0.03686 -0.04131 2.35094 D9 0.23840 -0.00016 -0.00440 -0.05827 -0.06312 0.17528 D10 1.70859 -0.00012 -0.00303 -0.04157 -0.04276 1.66583 D11 -2.49974 -0.00035 -0.00239 -0.04843 -0.04929 -2.54903 D12 -0.45450 -0.00120 -0.00323 -0.06747 -0.06859 -0.52309 D13 -3.13896 -0.00058 0.00405 0.00942 0.01316 -3.12580 D14 0.45898 -0.00089 0.00470 0.01808 0.02264 0.48162 D15 -0.99700 -0.00005 0.00508 0.03761 0.04319 -0.95381 D16 2.60093 -0.00036 0.00573 0.04628 0.05267 2.65361 D17 1.04970 -0.00037 0.00398 0.01751 0.02174 1.07144 D18 -1.63555 -0.00068 0.00463 0.02617 0.03122 -1.60433 D19 2.85549 0.00100 0.00212 0.05800 0.06023 2.91573 D20 -0.81629 0.00142 0.00190 0.06616 0.06838 -0.74792 D21 -1.33668 -0.00016 0.00211 0.04102 0.04300 -1.29367 D22 1.27472 0.00026 0.00189 0.04918 0.05115 1.32587 D23 0.70022 -0.00037 0.00202 0.03420 0.03612 0.73634 D24 -2.97157 0.00005 0.00180 0.04236 0.04427 -2.92730 D25 -0.29837 0.00003 0.00160 0.05429 0.05671 -0.24166 D26 -2.18844 -0.00002 0.00259 0.07050 0.07291 -2.11553 D27 2.03112 -0.00041 0.00237 0.05853 0.06101 2.09213 D28 -2.66201 -0.00027 -0.00068 -0.00482 -0.00582 -2.66783 D29 0.69517 -0.00114 0.00096 -0.02043 -0.01994 0.67522 D30 -0.06672 0.00003 -0.00095 0.00226 0.00126 -0.06546 D31 -2.99273 -0.00084 0.00069 -0.01335 -0.01286 -3.00559 D32 0.02161 -0.00001 -0.00068 0.00053 -0.00015 0.02146 D33 -2.86659 -0.00089 0.00086 -0.04013 -0.03963 -2.90621 D34 2.94772 0.00091 -0.00229 0.01654 0.01436 2.96207 D35 0.05952 0.00002 -0.00075 -0.02412 -0.02512 0.03440 D36 2.73529 0.00034 -0.00047 -0.01201 -0.01250 2.72278 D37 0.06778 -0.00017 0.00021 -0.00428 -0.00400 0.06379 D38 -0.65862 0.00129 -0.00206 0.02856 0.02683 -0.63179 D39 2.95707 0.00078 -0.00137 0.03629 0.03534 2.99240 D40 -1.31572 -0.00266 -0.00078 -0.01978 -0.02136 -1.33707 D41 2.35291 -0.00294 -0.00159 -0.03502 -0.03704 2.31587 D42 -0.16906 0.00112 0.00019 0.01009 0.00992 -0.15914 D43 -2.78363 0.00084 -0.00063 -0.00515 -0.00576 -2.78939 D44 2.98635 0.00079 -0.00035 0.00598 0.00541 2.99176 D45 0.37179 0.00051 -0.00117 -0.00926 -0.01027 0.36152 D46 1.58286 -0.00021 0.00145 0.05082 0.05215 1.63501 D47 0.15374 0.00029 -0.00019 0.01436 0.01446 0.16820 D48 -3.00017 0.00059 0.00030 0.01808 0.01852 -2.98164 D49 0.11793 -0.00178 -0.00012 -0.02852 -0.02834 0.08960 D50 -2.41594 -0.00117 -0.00046 -0.01603 -0.01634 -2.43228 D51 2.68910 -0.00110 0.00069 -0.01155 -0.01091 2.67819 D52 0.15523 -0.00049 0.00034 0.00094 0.00108 0.15631 D53 -0.02564 0.00187 0.00004 0.03722 0.03710 0.01146 D54 3.11862 -0.00043 0.00158 -0.01865 -0.01720 3.10141 D55 2.55744 0.00123 0.00049 0.02558 0.02605 2.58349 D56 -0.58149 -0.00108 0.00202 -0.03029 -0.02826 -0.60975 D57 -0.08317 -0.00132 0.00007 -0.03197 -0.03196 -0.11513 D58 3.05605 0.00073 -0.00130 0.01775 0.01630 3.07235 Item Value Threshold Converged? Maximum Force 0.003800 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.132624 0.001800 NO RMS Displacement 0.028823 0.001200 NO Predicted change in Energy=-7.696028D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370576 -0.719176 -0.417855 2 6 0 1.218364 0.829225 -0.499907 3 1 0 2.198837 -0.987120 0.213331 4 1 0 1.591821 -1.103837 -1.406422 5 1 0 1.180483 1.121200 -1.542974 6 1 0 2.067786 1.330694 -0.060778 7 1 0 -0.158133 2.359170 0.310649 8 1 0 -2.191979 1.043753 -0.106506 9 1 0 -2.029228 -1.403266 -0.240323 10 1 0 0.144481 -2.475219 0.138706 11 6 0 -0.078180 1.302788 0.133857 12 6 0 -1.230140 0.569553 -0.135440 13 6 0 -1.140044 -0.803752 -0.199358 14 6 0 0.091685 -1.405651 0.049166 15 6 0 1.373080 -1.447120 2.496929 16 6 0 0.072975 -0.825037 2.171084 17 6 0 0.232256 0.561383 2.181770 18 6 0 1.678694 0.824588 2.394247 19 8 0 2.316263 -0.416540 2.485133 20 1 0 -0.820079 -1.341214 2.437012 21 1 0 -0.470363 1.255866 2.583345 22 8 0 1.670061 -2.577286 2.728290 23 8 0 2.287737 1.847620 2.438620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558026 0.000000 3 H 1.075271 2.183837 0.000000 4 H 1.083595 2.167479 1.733693 0.000000 5 H 2.165412 1.083823 2.926887 2.266856 0.000000 6 H 2.194441 1.079733 2.337642 2.822099 1.740144 7 H 3.513386 2.211895 4.094195 4.243005 2.600074 8 H 3.987060 3.439655 4.848299 4.540822 3.666461 9 H 3.472487 3.949463 4.272648 3.815946 4.286266 10 H 2.212862 3.532761 2.537792 2.522479 4.103118 11 C 2.547865 1.518863 3.230294 3.309563 2.104511 12 C 2.916213 2.489064 3.781898 3.518394 2.845447 13 C 2.521528 2.884273 3.369282 3.001689 3.300846 14 C 1.524768 2.562335 2.154578 2.111927 3.178894 15 C 3.004309 3.766525 2.471496 3.924517 4.791052 16 C 2.897858 3.344054 2.894539 3.896559 4.336893 17 C 3.113463 2.869763 3.184345 4.182881 3.884102 18 C 3.222741 2.930539 2.882574 4.262799 3.979687 19 O 3.068102 3.415813 2.345300 4.017635 4.458732 20 H 3.651871 4.182290 3.766164 4.543742 5.089795 21 H 4.036960 3.541225 4.215754 5.073366 4.446340 22 O 3.666127 4.714828 3.022126 4.390104 5.671170 23 O 3.948300 3.288712 3.604936 4.896912 4.196044 6 7 8 9 10 6 H 0.000000 7 H 2.480008 0.000000 8 H 4.269663 2.457818 0.000000 9 H 4.928722 4.237983 2.456074 0.000000 10 H 4.268942 4.846902 4.231116 2.453112 0.000000 11 C 2.154955 1.074053 2.143133 3.356983 3.784566 12 C 3.385443 2.133289 1.072771 2.131094 3.351921 13 C 3.855546 3.350870 2.128019 1.073194 2.134969 14 C 3.377077 3.782151 3.352453 2.140580 1.074607 15 C 3.839366 4.648900 5.068724 4.366941 2.850905 16 C 3.688856 3.695106 3.716155 3.250922 2.618926 17 C 2.998338 2.624030 3.368352 3.852362 3.660979 18 C 2.536668 3.173367 4.613449 5.064878 4.281356 19 O 3.097778 4.307619 5.401230 5.223508 3.802699 20 H 4.660237 4.318846 3.746954 2.938370 2.738349 21 H 3.665950 2.545568 3.200664 4.180209 4.502810 22 O 4.817612 5.792743 6.005276 4.886279 3.007284 23 O 2.561753 3.282106 5.214568 6.031682 5.345100 11 12 13 14 15 11 C 0.000000 12 C 1.391821 0.000000 13 C 2.382456 1.377740 0.000000 14 C 2.715083 2.383849 1.393271 0.000000 15 C 3.905414 4.215814 3.741614 2.763193 0.000000 16 C 2.949709 2.993834 2.662867 2.200000 1.477645 17 C 2.200000 2.740096 3.068642 2.904649 2.331285 18 C 2.902524 3.863376 4.162159 3.604438 2.294472 19 O 3.770669 4.518490 4.393459 3.443984 1.397078 20 H 3.584088 3.230587 2.709555 2.556810 2.196531 21 H 2.481130 2.905181 3.526178 3.717747 3.272902 22 O 4.984215 5.149243 4.428683 3.322905 1.191218 23 O 3.347587 4.542543 5.073301 4.595205 3.419841 16 17 18 19 20 16 C 0.000000 17 C 1.395581 0.000000 18 C 2.312877 1.485466 0.000000 19 O 2.301703 2.321949 1.398268 0.000000 20 H 1.065223 2.189162 3.307022 3.270164 0.000000 21 H 2.189825 1.066416 2.200047 3.251442 2.624603 22 O 2.435475 3.495312 3.418246 2.268374 2.795265 23 O 3.481357 2.438315 1.191426 2.264818 4.452773 21 22 23 21 H 0.000000 22 O 4.392662 0.000000 23 O 2.824577 4.477189 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774159 -0.455477 1.566519 2 6 0 1.252251 0.989984 1.235589 3 1 0 -0.266956 -0.459652 1.835349 4 1 0 1.322309 -0.818849 2.427722 5 1 0 2.139696 1.206009 1.819066 6 1 0 0.506969 1.721875 1.508928 7 1 0 1.776111 2.138759 -0.580552 8 1 0 3.047939 0.309316 -1.618080 9 1 0 2.542261 -2.009604 -0.986258 10 1 0 0.717261 -2.442726 0.594735 11 6 0 1.643679 1.133992 -0.224888 12 6 0 2.391944 0.107434 -0.793609 13 6 0 2.100282 -1.193722 -0.447059 14 6 0 1.041299 -1.432059 0.426412 15 6 0 -1.625142 -1.002000 -0.157007 16 6 0 -0.461187 -0.766509 -1.036318 17 6 0 -0.275970 0.610853 -1.163650 18 6 0 -1.255927 1.260420 -0.255709 19 8 0 -1.969016 0.240371 0.381596 20 1 0 -0.235945 -1.487055 -1.787837 21 1 0 -0.017244 1.113376 -2.067959 22 8 0 -2.218173 -1.998521 0.115499 23 8 0 -1.443403 2.409532 -0.002945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2162469 0.8915819 0.6809026 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 823.7725222563 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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.004422 -0.000473 -0.008354 Ang= -1.08 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) = -605.603899621 A.U. after 14 cycles NFock= 14 Conv=0.53D-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 -0.001822413 0.000141554 0.001594496 2 6 0.000813057 -0.001645680 0.000555580 3 1 0.001911587 -0.000594446 -0.000288561 4 1 -0.000603146 -0.000252637 -0.000374222 5 1 -0.000376803 0.000877071 -0.000444893 6 1 -0.000382588 -0.000103320 0.000181747 7 1 0.000108937 -0.000348920 0.000644018 8 1 -0.000075381 0.000031933 0.000534434 9 1 0.000185829 0.000206846 0.000647116 10 1 0.000052657 0.000390430 0.001129989 11 6 0.002858103 -0.006151018 0.014277280 12 6 -0.001212430 -0.002035233 -0.001310970 13 6 -0.000004690 0.002956240 -0.003518168 14 6 -0.001962363 0.005250526 0.015084071 15 6 0.000600513 0.001958499 0.002128983 16 6 -0.000015565 -0.008334093 -0.015609084 17 6 -0.001188235 0.007614033 -0.012601250 18 6 0.000532841 -0.000502588 -0.004124775 19 8 0.000121450 0.000781243 0.002109357 20 1 0.000421214 -0.000094116 0.000097896 21 1 -0.000693884 -0.000188660 -0.001181033 22 8 0.000355117 -0.000852278 -0.001501967 23 8 0.000376193 0.000894613 0.001969954 ------------------------------------------------------------------- Cartesian Forces: Max 0.015609084 RMS 0.004043600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014798148 RMS 0.002188085 Search for a local minimum. Step number 18 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -4.77D-04 DEPred=-7.70D-04 R= 6.19D-01 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 5.0454D+00 1.0315D+00 Trust test= 6.19D-01 RLast= 3.44D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00292 0.01233 0.01407 0.01590 0.01895 Eigenvalues --- 0.02044 0.02262 0.02362 0.02498 0.02746 Eigenvalues --- 0.02987 0.03338 0.03754 0.04654 0.04796 Eigenvalues --- 0.05470 0.05972 0.06523 0.07228 0.09339 Eigenvalues --- 0.09853 0.10077 0.12561 0.13365 0.13920 Eigenvalues --- 0.14176 0.14723 0.15571 0.15639 0.16502 Eigenvalues --- 0.16578 0.19909 0.21243 0.22589 0.23544 Eigenvalues --- 0.24341 0.25026 0.29093 0.29628 0.30081 Eigenvalues --- 0.31451 0.31599 0.33340 0.34006 0.34098 Eigenvalues --- 0.35043 0.35064 0.35073 0.35088 0.35364 Eigenvalues --- 0.38148 0.40853 0.43649 0.44615 0.46807 Eigenvalues --- 0.49009 0.52679 0.58712 0.91532 1.05798 Eigenvalues --- 1.068461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.49894704D-04 EMin= 2.91661629D-03 Quartic linear search produced a step of -0.23380. Iteration 1 RMS(Cart)= 0.03602395 RMS(Int)= 0.00058095 Iteration 2 RMS(Cart)= 0.00078130 RMS(Int)= 0.00016748 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00016748 Iteration 1 RMS(Cart)= 0.00009126 RMS(Int)= 0.00001663 Iteration 2 RMS(Cart)= 0.00001224 RMS(Int)= 0.00001757 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00001784 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00001787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94424 -0.00127 -0.00088 -0.00207 -0.00309 2.94115 R2 2.03197 0.00263 0.00009 -0.00587 -0.00587 2.02610 R3 2.04770 0.00031 0.00011 -0.00043 -0.00032 2.04738 R4 2.88139 0.00117 -0.00034 0.00060 0.00014 2.88153 R5 2.04813 0.00068 0.00039 -0.00070 -0.00030 2.04783 R6 2.04040 -0.00028 0.00023 -0.00142 -0.00119 2.03921 R7 2.87024 -0.00053 0.00007 0.00326 0.00346 2.87369 R8 4.67045 -0.00197 -0.02271 0.05033 0.02762 4.69807 R9 2.02967 -0.00025 -0.00030 0.00010 -0.00020 2.02947 R10 2.02724 0.00010 0.00023 -0.00109 -0.00087 2.02638 R11 2.02804 -0.00029 -0.00007 -0.00094 -0.00101 2.02703 R12 2.03071 -0.00029 -0.00013 -0.00069 -0.00082 2.02989 R13 2.63016 0.00029 0.00085 -0.00696 -0.00605 2.62411 R14 4.15740 -0.01480 0.00000 0.00000 0.00000 4.15740 R15 2.60355 -0.00303 -0.00156 0.00083 -0.00075 2.60280 R16 2.63290 0.00075 0.00070 -0.00798 -0.00736 2.62554 R17 4.15740 -0.01421 0.00000 0.00000 0.00000 4.15740 R18 2.79234 -0.00143 -0.00015 0.00345 0.00337 2.79571 R19 2.64010 0.00098 0.00023 0.00261 0.00285 2.64295 R20 2.25108 0.00061 0.00042 -0.00206 -0.00164 2.24943 R21 2.63727 0.00265 0.00083 -0.00451 -0.00359 2.63368 R22 2.01298 -0.00028 0.00021 -0.00732 -0.00711 2.00587 R23 2.80712 0.00064 0.00058 -0.00061 0.00001 2.80714 R24 2.01523 -0.00011 -0.00007 -0.00122 -0.00129 2.01394 R25 2.64234 0.00025 0.00078 -0.00558 -0.00471 2.63763 R26 2.25147 0.00103 -0.00005 0.00062 0.00057 2.25204 A1 1.93244 -0.00274 -0.00370 -0.01317 -0.01726 1.91518 A2 1.90148 0.00100 0.00133 0.00514 0.00672 1.90821 A3 1.96235 -0.00155 -0.00216 0.00146 -0.00062 1.96173 A4 1.86481 -0.00030 0.00336 -0.00468 -0.00117 1.86364 A5 1.93274 0.00387 -0.00089 0.02022 0.01966 1.95239 A6 1.86592 -0.00016 0.00255 -0.00933 -0.00705 1.85888 A7 1.89846 0.00126 0.00438 -0.00541 -0.00098 1.89747 A8 1.94260 -0.00089 -0.00243 0.00783 0.00546 1.94805 A9 1.95119 0.00048 -0.00195 0.00124 -0.00087 1.95031 A10 1.86898 0.00005 0.00214 -0.00786 -0.00575 1.86323 A11 1.86266 -0.00121 -0.00030 -0.00159 -0.00176 1.86091 A12 1.93589 0.00030 -0.00145 0.00468 0.00322 1.93911 A13 1.90858 -0.00012 0.01410 -0.01339 0.00024 1.90882 A14 2.02515 0.00002 0.00149 -0.00537 -0.00400 2.02115 A15 2.05051 0.00004 -0.00293 0.01188 0.00901 2.05952 A16 2.08104 -0.00031 0.00035 0.00193 0.00222 2.08326 A17 2.09901 0.00025 0.00031 0.00196 0.00226 2.10126 A18 2.09496 0.00029 0.00109 -0.00424 -0.00318 2.09178 A19 2.07142 -0.00068 -0.00203 0.00176 -0.00023 2.07119 A20 2.09950 -0.00032 -0.00046 -0.00113 -0.00151 2.09799 A21 2.09204 -0.00009 -0.00042 0.00191 0.00157 2.09361 A22 2.07162 0.00013 -0.00102 -0.00133 -0.00244 2.06918 A23 2.01797 -0.00019 -0.00035 0.00088 0.00051 2.01848 A24 2.08560 0.00008 0.00044 -0.00061 -0.00018 2.08542 A25 2.08091 0.00002 0.00082 -0.00246 -0.00160 2.07931 A26 1.58266 -0.00433 -0.00602 -0.00674 -0.01296 1.56970 A27 1.19108 0.00250 -0.00506 0.04691 0.04161 1.23269 A28 1.84704 0.00114 0.00895 -0.04184 -0.03291 1.81413 A29 1.85624 0.00033 0.00046 0.00026 0.00064 1.85687 A30 2.29375 -0.00086 -0.00098 0.00001 -0.00126 2.29249 A31 2.13316 0.00052 0.00050 -0.00041 0.00033 2.13350 A32 1.89244 -0.00017 -0.00016 -0.00202 -0.00227 1.89017 A33 2.06984 -0.00006 -0.00113 0.00641 0.00501 2.07485 A34 2.18360 0.00027 -0.00079 0.01513 0.01424 2.19784 A35 1.86320 -0.00017 -0.00038 0.00468 0.00419 1.86739 A36 2.18296 -0.00065 0.00093 -0.00291 -0.00198 2.18098 A37 2.06269 0.00085 0.00103 -0.00033 0.00077 2.06346 A38 1.87131 -0.00036 0.00025 -0.00142 -0.00125 1.87006 A39 2.28528 0.00035 -0.00020 0.00168 0.00137 2.28665 A40 2.12546 0.00005 0.00022 0.00081 0.00092 2.12638 A41 1.92569 0.00032 -0.00012 0.00039 0.00031 1.92599 D1 2.23389 -0.00128 0.01897 -0.06278 -0.04372 2.19018 D2 0.17879 -0.00159 0.01509 -0.05442 -0.03928 0.13951 D3 -1.99686 -0.00169 0.02019 -0.06740 -0.04701 -2.04387 D4 0.18798 0.00007 0.01625 -0.05252 -0.03630 0.15167 D5 -1.86713 -0.00024 0.01237 -0.04416 -0.03186 -1.89899 D6 2.24041 -0.00033 0.01746 -0.05715 -0.03960 2.20081 D7 -1.87714 0.00057 0.01355 -0.04518 -0.03155 -1.90870 D8 2.35094 0.00025 0.00966 -0.03682 -0.02711 2.32383 D9 0.17528 0.00016 0.01476 -0.04980 -0.03485 0.14044 D10 1.66583 0.00079 0.01000 -0.02508 -0.01593 1.64990 D11 -2.54903 0.00031 0.01152 -0.02894 -0.01795 -2.56698 D12 -0.52309 0.00197 0.01604 -0.03214 -0.01669 -0.53978 D13 -3.12580 0.00089 -0.00308 0.02916 0.02623 -3.09957 D14 0.48162 0.00107 -0.00529 0.03465 0.02945 0.51107 D15 -0.95381 -0.00091 -0.01010 0.02833 0.01804 -0.93577 D16 2.65361 -0.00073 -0.01232 0.03382 0.02126 2.67487 D17 1.07144 0.00067 -0.00508 0.02803 0.02288 1.09432 D18 -1.60433 0.00085 -0.00730 0.03352 0.02610 -1.57822 D19 2.91573 -0.00094 -0.01408 0.02678 0.01267 2.92839 D20 -0.74792 -0.00150 -0.01599 0.04325 0.02717 -0.72074 D21 -1.29367 0.00011 -0.01005 0.01992 0.00990 -1.28378 D22 1.32587 -0.00045 -0.01196 0.03638 0.02440 1.35027 D23 0.73634 -0.00037 -0.00844 0.01209 0.00371 0.74006 D24 -2.92730 -0.00093 -0.01035 0.02855 0.01822 -2.90908 D25 -0.24166 0.00387 -0.01326 0.05512 0.04128 -0.20038 D26 -2.11553 0.00200 -0.01705 0.05732 0.04018 -2.07535 D27 2.09213 0.00152 -0.01426 0.04038 0.02665 2.11878 D28 -2.66783 0.00021 0.00136 -0.01763 -0.01621 -2.68404 D29 0.67522 0.00093 0.00466 -0.01420 -0.00944 0.66578 D30 -0.06546 -0.00027 -0.00029 -0.00272 -0.00298 -0.06844 D31 -3.00559 0.00046 0.00301 0.00070 0.00379 -3.00180 D32 0.02146 -0.00029 0.00003 -0.00332 -0.00328 0.01818 D33 -2.90621 0.00121 0.00927 -0.00067 0.00867 -2.89754 D34 2.96207 -0.00102 -0.00336 -0.00600 -0.00937 2.95270 D35 0.03440 0.00048 0.00587 -0.00335 0.00258 0.03698 D36 2.72278 -0.00024 0.00292 -0.00316 -0.00022 2.72257 D37 0.06379 0.00001 0.00093 0.00161 0.00254 0.06633 D38 -0.63179 -0.00176 -0.00627 -0.00618 -0.01253 -0.64431 D39 2.99240 -0.00152 -0.00826 -0.00141 -0.00977 2.98263 D40 -1.33707 -0.00131 0.00499 -0.02253 -0.01724 -1.35431 D41 2.31587 -0.00147 0.00866 -0.06004 -0.05115 2.26471 D42 -0.15914 -0.00008 -0.00232 0.02448 0.02224 -0.13690 D43 -2.78939 -0.00024 0.00135 -0.01302 -0.01167 -2.80106 D44 2.99176 0.00157 -0.00127 0.04180 0.04060 3.03236 D45 0.36152 0.00141 0.00240 0.00430 0.00668 0.36820 D46 1.63501 -0.00379 -0.01219 0.00764 -0.00471 1.63030 D47 0.16820 0.00039 -0.00338 -0.00045 -0.00387 0.16433 D48 -2.98164 -0.00108 -0.00433 -0.01580 -0.02018 -3.00182 D49 0.08960 -0.00012 0.00662 -0.03672 -0.03022 0.05938 D50 -2.43228 -0.00052 0.00382 -0.03934 -0.03559 -2.46786 D51 2.67819 -0.00009 0.00255 0.00013 0.00279 2.68098 D52 0.15631 -0.00048 -0.00025 -0.00249 -0.00257 0.15374 D53 0.01146 0.00033 -0.00868 0.03638 0.02786 0.03932 D54 3.10141 0.00123 0.00402 0.06079 0.06489 -3.11688 D55 2.58349 0.00010 -0.00609 0.03754 0.03153 2.61502 D56 -0.60975 0.00100 0.00661 0.06195 0.06856 -0.54118 D57 -0.11513 -0.00036 0.00747 -0.02178 -0.01431 -0.12944 D58 3.07235 -0.00117 -0.00381 -0.04350 -0.04722 3.02513 Item Value Threshold Converged? Maximum Force 0.004281 0.000450 NO RMS Force 0.001165 0.000300 NO Maximum Displacement 0.139494 0.001800 NO RMS Displacement 0.036127 0.001200 NO Predicted change in Energy=-5.712302D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.348848 -0.738648 -0.426664 2 6 0 1.228994 0.811847 -0.489577 3 1 0 2.187705 -1.012450 0.182343 4 1 0 1.544669 -1.123851 -1.420185 5 1 0 1.216644 1.117779 -1.529086 6 1 0 2.079055 1.295102 -0.033147 7 1 0 -0.138231 2.358691 0.301380 8 1 0 -2.188433 1.067871 -0.116986 9 1 0 -2.056562 -1.376219 -0.241306 10 1 0 0.098564 -2.470857 0.150654 11 6 0 -0.073632 1.301548 0.123503 12 6 0 -1.231654 0.584638 -0.147208 13 6 0 -1.159239 -0.789473 -0.207602 14 6 0 0.061029 -1.402148 0.049187 15 6 0 1.415967 -1.432260 2.508052 16 6 0 0.100523 -0.842105 2.176343 17 6 0 0.233289 0.545204 2.166477 18 6 0 1.666967 0.845895 2.413014 19 8 0 2.333583 -0.376784 2.507156 20 1 0 -0.779999 -1.381772 2.421574 21 1 0 -0.495754 1.231066 2.532364 22 8 0 1.742301 -2.557239 2.719852 23 8 0 2.242321 1.884787 2.512437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556392 0.000000 3 H 1.072166 2.167639 0.000000 4 H 1.083426 2.170854 1.730318 0.000000 5 H 2.163130 1.083663 2.899970 2.268120 0.000000 6 H 2.196405 1.079104 2.320137 2.839151 1.735808 7 H 3.512116 2.210802 4.097406 4.233679 2.593483 8 H 3.983938 3.447199 4.854679 4.520843 3.686605 9 H 3.469535 3.955269 4.280842 3.797672 4.311876 10 H 2.212930 3.530427 2.548032 2.524516 4.117031 11 C 2.547260 1.520694 3.236000 3.299156 2.104669 12 C 2.913446 2.494721 3.788312 3.499625 2.861466 13 C 2.518148 2.889185 3.376953 2.982161 3.320956 14 C 1.524842 2.560505 2.166182 2.106583 3.190051 15 C 3.016316 3.749234 2.486110 3.942427 4.779217 16 C 2.888713 3.334086 2.891605 3.885865 4.337864 17 C 3.101149 2.849062 3.191052 4.167686 3.866783 18 C 3.267377 2.935646 2.949662 4.311412 3.977042 19 O 3.115758 3.407839 2.414561 4.074862 4.446630 20 H 3.613593 4.162069 3.736017 4.497745 5.083507 21 H 4.004769 3.504658 4.213895 5.033051 4.409140 22 O 3.655494 4.681309 3.003949 4.385608 5.642299 23 O 4.039681 3.345163 3.718373 5.000414 4.239601 6 7 8 9 10 6 H 0.000000 7 H 2.481831 0.000000 8 H 4.274355 2.458571 0.000000 9 H 4.927739 4.233681 2.450800 0.000000 10 H 4.258941 4.837699 4.221917 2.448762 0.000000 11 C 2.158388 1.073948 2.141220 3.351945 3.776432 12 C 3.388003 2.131683 1.072312 2.129386 3.345781 13 C 3.855182 3.348501 2.125365 1.072659 2.130134 14 C 3.369624 3.774549 3.344949 2.137581 1.074171 15 C 3.786275 4.653627 5.112062 4.429512 2.893365 16 C 3.655692 3.717201 3.761208 3.283797 2.599279 17 C 2.967751 2.627803 3.369291 3.838321 3.630195 18 C 2.520974 3.163272 4.616739 5.084081 4.310337 19 O 3.051741 4.296293 5.424184 5.275063 3.864396 20 H 4.622283 4.347200 3.798515 2.953062 2.667406 21 H 3.635325 2.525203 3.148150 4.114281 4.441846 22 O 4.746887 5.792389 6.053076 4.959297 3.051247 23 O 2.618087 3.283349 5.216588 6.057859 5.398644 11 12 13 14 15 11 C 0.000000 12 C 1.388619 0.000000 13 C 2.379190 1.377342 0.000000 14 C 2.708068 2.378428 1.389376 0.000000 15 C 3.921567 4.257720 3.797320 2.807629 0.000000 16 C 2.973168 3.034663 2.696843 2.200000 1.479428 17 C 2.200000 2.738750 3.058880 2.881800 2.329327 18 C 2.911900 3.876209 4.186824 3.635989 2.293910 19 O 3.780645 4.547625 4.442975 3.501069 1.398588 20 H 3.602817 3.266404 2.721618 2.517133 2.198248 21 H 2.446583 2.852985 3.468458 3.661966 3.278501 22 O 4.992882 5.189974 4.484854 3.360559 1.190349 23 O 3.377989 4.564275 5.110860 4.650761 3.418432 16 17 18 19 20 16 C 0.000000 17 C 1.393682 0.000000 18 C 2.314973 1.485472 0.000000 19 O 2.304889 2.318913 1.395773 0.000000 20 H 1.061461 2.192045 3.309111 3.272876 0.000000 21 H 2.186397 1.065731 2.199991 3.254376 2.630588 22 O 2.435677 3.494065 3.417769 2.269193 2.798694 23 O 3.483704 2.439340 1.191728 2.263418 4.451189 21 22 23 21 H 0.000000 22 O 4.404008 0.000000 23 O 2.815102 4.474889 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805634 -0.515201 1.547655 2 6 0 1.212476 0.961932 1.273952 3 1 0 -0.225796 -0.558887 1.837107 4 1 0 1.381172 -0.896951 2.382421 5 1 0 2.077576 1.202477 1.880635 6 1 0 0.431102 1.649000 1.560061 7 1 0 1.721226 2.196197 -0.488265 8 1 0 3.056653 0.452812 -1.593623 9 1 0 2.622410 -1.900255 -1.063594 10 1 0 0.804486 -2.453956 0.480751 11 6 0 1.624455 1.173683 -0.174476 12 6 0 2.407511 0.199020 -0.778726 13 6 0 2.157100 -1.123813 -0.488076 14 6 0 1.102205 -1.428583 0.363205 15 6 0 -1.625075 -1.021573 -0.165062 16 6 0 -0.458525 -0.764256 -1.037791 17 6 0 -0.276667 0.614431 -1.129971 18 6 0 -1.285783 1.245823 -0.241344 19 8 0 -1.989857 0.213469 0.380515 20 1 0 -0.209812 -1.476573 -1.784415 21 1 0 0.012117 1.134545 -2.014204 22 8 0 -2.194332 -2.030214 0.109748 23 8 0 -1.522201 2.392097 -0.016897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204646 0.8805693 0.6732595 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 822.3744496951 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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.010656 0.000690 -0.010804 Ang= -1.74 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) = -605.604042868 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -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 -0.002492081 0.001575152 0.000220034 2 6 -0.002255081 -0.000664955 -0.002599771 3 1 0.002486265 -0.003791988 0.002487483 4 1 -0.000162059 0.000656548 -0.000824496 5 1 -0.000274857 0.000958056 -0.000853228 6 1 -0.000249950 0.000022060 0.000947307 7 1 -0.000150642 -0.000225761 0.001044497 8 1 -0.000201604 0.000698801 0.000233240 9 1 -0.000058545 -0.000129457 0.000382485 10 1 0.000414499 -0.000138200 0.000034822 11 6 0.006189293 -0.005371077 0.013466982 12 6 -0.001132720 -0.001235292 -0.000802949 13 6 0.000005213 0.001089281 -0.001269411 14 6 0.002597439 0.000822837 0.014414332 15 6 0.001019511 0.002756104 -0.003238878 16 6 0.000368352 -0.004204902 -0.019891916 17 6 -0.003945224 0.009551706 -0.008085035 18 6 -0.000182138 0.000550027 0.000315840 19 8 -0.000338422 -0.001290264 0.001319464 20 1 -0.001887583 -0.000375188 0.002723828 21 1 0.000104442 -0.000188112 0.000704262 22 8 0.000311048 -0.001303777 0.000195226 23 8 -0.000165154 0.000238401 -0.000924116 ------------------------------------------------------------------- Cartesian Forces: Max 0.019891916 RMS 0.004076899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014573284 RMS 0.002272016 Search for a local minimum. Step number 19 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 19 DE= -1.43D-04 DEPred=-5.71D-04 R= 2.51D-01 Trust test= 2.51D-01 RLast= 2.23D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.01300 0.01559 0.01733 0.01950 Eigenvalues --- 0.02029 0.02247 0.02362 0.02453 0.02756 Eigenvalues --- 0.03027 0.03537 0.04217 0.04515 0.04736 Eigenvalues --- 0.05531 0.05894 0.06857 0.07167 0.09485 Eigenvalues --- 0.09754 0.10400 0.12779 0.13401 0.14053 Eigenvalues --- 0.14233 0.15375 0.15542 0.16116 0.16468 Eigenvalues --- 0.17653 0.20147 0.21338 0.22666 0.23465 Eigenvalues --- 0.24683 0.25063 0.29113 0.29664 0.30076 Eigenvalues --- 0.31395 0.32083 0.33408 0.34060 0.34148 Eigenvalues --- 0.35042 0.35062 0.35067 0.35085 0.35509 Eigenvalues --- 0.38494 0.40913 0.44056 0.44731 0.48192 Eigenvalues --- 0.50846 0.56296 0.62365 0.93553 1.05806 Eigenvalues --- 1.070981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.28486707D-04 EMin= 1.95763513D-03 Quartic linear search produced a step of -0.42521. Iteration 1 RMS(Cart)= 0.02373337 RMS(Int)= 0.00056513 Iteration 2 RMS(Cart)= 0.00119272 RMS(Int)= 0.00018416 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00018416 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018416 Iteration 1 RMS(Cart)= 0.00012854 RMS(Int)= 0.00002353 Iteration 2 RMS(Cart)= 0.00001752 RMS(Int)= 0.00002488 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00002525 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00002531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94115 -0.00078 0.00131 0.00357 0.00501 2.94617 R2 2.02610 0.00070 0.00250 0.00486 0.00738 2.03348 R3 2.04738 0.00049 0.00014 0.00089 0.00103 2.04841 R4 2.88153 -0.00130 -0.00006 -0.00055 -0.00048 2.88105 R5 2.04783 0.00109 0.00013 0.00177 0.00190 2.04972 R6 2.03921 0.00021 0.00051 -0.00064 -0.00013 2.03908 R7 2.87369 -0.00233 -0.00147 -0.00434 -0.00592 2.86778 R8 4.69807 -0.00106 -0.01174 0.07762 0.06571 4.76378 R9 2.02947 -0.00004 0.00008 0.00045 0.00053 2.03000 R10 2.02638 0.00050 0.00037 0.00016 0.00052 2.02690 R11 2.02703 0.00011 0.00043 -0.00061 -0.00018 2.02685 R12 2.02989 0.00016 0.00035 -0.00012 0.00023 2.03012 R13 2.62411 0.00126 0.00257 -0.00098 0.00155 2.62566 R14 4.15740 -0.01457 0.00000 0.00000 0.00000 4.15740 R15 2.60280 0.00000 0.00032 0.00126 0.00162 2.60442 R16 2.62554 0.00089 0.00313 0.00036 0.00358 2.62912 R17 4.15740 -0.01252 0.00000 0.00000 0.00000 4.15740 R18 2.79571 0.00312 -0.00143 0.00231 0.00083 2.79654 R19 2.64295 -0.00040 -0.00121 -0.00090 -0.00214 2.64081 R20 2.24943 0.00135 0.00070 0.00005 0.00075 2.25018 R21 2.63368 0.00322 0.00153 0.00049 0.00194 2.63561 R22 2.00587 0.00239 0.00302 0.00181 0.00484 2.01071 R23 2.80714 0.00009 -0.00001 -0.00032 -0.00037 2.80677 R24 2.01394 0.00005 0.00055 0.00022 0.00077 2.01471 R25 2.63763 0.00189 0.00200 -0.00130 0.00061 2.63824 R26 2.25204 0.00005 -0.00024 0.00063 0.00039 2.25243 A1 1.91518 0.00134 0.00734 0.00775 0.01560 1.93078 A2 1.90821 -0.00092 -0.00286 -0.00485 -0.00805 1.90016 A3 1.96173 0.00185 0.00026 0.00011 0.00012 1.96186 A4 1.86364 0.00113 0.00050 -0.00261 -0.00224 1.86140 A5 1.95239 -0.00355 -0.00836 0.01020 0.00147 1.95386 A6 1.85888 0.00010 0.00300 -0.01176 -0.00840 1.85048 A7 1.89747 0.00111 0.00042 0.00169 0.00202 1.89949 A8 1.94805 0.00006 -0.00232 0.00467 0.00234 1.95040 A9 1.95031 -0.00098 0.00037 0.00288 0.00345 1.95376 A10 1.86323 0.00000 0.00245 -0.00330 -0.00084 1.86239 A11 1.86091 0.00056 0.00075 -0.00251 -0.00191 1.85900 A12 1.93911 -0.00062 -0.00137 -0.00395 -0.00531 1.93381 A13 1.90882 -0.00689 -0.00010 -0.04343 -0.04351 1.86531 A14 2.02115 0.00007 0.00170 0.00114 0.00285 2.02401 A15 2.05952 0.00026 -0.00383 0.00505 0.00116 2.06069 A16 2.08326 -0.00021 -0.00095 0.00383 0.00289 2.08615 A17 2.10126 -0.00033 -0.00096 -0.00199 -0.00294 2.09832 A18 2.09178 0.00054 0.00135 0.00065 0.00202 2.09380 A19 2.07119 -0.00027 0.00010 -0.00062 -0.00056 2.07063 A20 2.09799 0.00021 0.00064 -0.00154 -0.00095 2.09705 A21 2.09361 -0.00020 -0.00067 -0.00180 -0.00252 2.09108 A22 2.06918 -0.00010 0.00104 0.00058 0.00173 2.07092 A23 2.01848 0.00040 -0.00022 0.00012 -0.00003 2.01845 A24 2.08542 -0.00140 0.00008 -0.00932 -0.00935 2.07607 A25 2.07931 0.00086 0.00068 0.00432 0.00496 2.08427 A26 1.56970 0.00475 0.00551 0.01824 0.02371 1.59340 A27 1.23269 0.00178 -0.01769 0.03262 0.01531 1.24800 A28 1.81413 -0.00433 0.01399 -0.04426 -0.03032 1.78381 A29 1.85687 -0.00033 -0.00027 0.00127 0.00108 1.85795 A30 2.29249 0.00044 0.00054 -0.00196 -0.00136 2.29113 A31 2.13350 -0.00006 -0.00014 0.00059 0.00035 2.13385 A32 1.89017 -0.00020 0.00097 -0.00334 -0.00246 1.88771 A33 2.07485 0.00004 -0.00213 0.00222 0.00004 2.07489 A34 2.19784 -0.00121 -0.00605 -0.00494 -0.01108 2.18677 A35 1.86739 -0.00067 -0.00178 0.00243 0.00079 1.86817 A36 2.18098 0.00080 0.00084 0.00301 0.00376 2.18474 A37 2.06346 0.00011 -0.00033 0.00488 0.00445 2.06792 A38 1.87006 0.00075 0.00053 -0.00094 -0.00042 1.86964 A39 2.28665 -0.00081 -0.00058 0.00013 -0.00045 2.28621 A40 2.12638 0.00007 -0.00039 0.00071 0.00033 2.12671 A41 1.92599 0.00055 -0.00013 0.00035 0.00020 1.92619 D1 2.19018 0.00169 0.01859 -0.06422 -0.04569 2.14448 D2 0.13951 0.00097 0.01670 -0.06398 -0.04730 0.09221 D3 -2.04387 0.00250 0.01999 -0.06455 -0.04473 -2.08860 D4 0.15167 0.00009 0.01544 -0.06271 -0.04721 0.10446 D5 -1.89899 -0.00063 0.01355 -0.06247 -0.04882 -1.94781 D6 2.20081 0.00090 0.01684 -0.06304 -0.04625 2.15456 D7 -1.90870 -0.00058 0.01342 -0.04497 -0.03167 -1.94037 D8 2.32383 -0.00130 0.01153 -0.04472 -0.03328 2.29054 D9 0.14044 0.00023 0.01482 -0.04529 -0.03071 0.10973 D10 1.64990 -0.00051 0.00677 -0.04175 -0.03395 1.61595 D11 -2.56698 -0.00024 0.00763 -0.04485 -0.03645 -2.60343 D12 -0.53978 -0.00134 0.00710 -0.05510 -0.04708 -0.58686 D13 -3.09957 0.00006 -0.01115 0.03211 0.02084 -3.07872 D14 0.51107 0.00010 -0.01252 0.04151 0.02890 0.53998 D15 -0.93577 0.00052 -0.00767 0.05029 0.04282 -0.89295 D16 2.67487 0.00056 -0.00904 0.05968 0.05088 2.72575 D17 1.09432 0.00006 -0.00973 0.04556 0.03594 1.13026 D18 -1.57822 0.00010 -0.01110 0.05495 0.04401 -1.53422 D19 2.92839 -0.00090 -0.00539 0.00919 0.00386 2.93226 D20 -0.72074 -0.00071 -0.01155 0.02990 0.01848 -0.70226 D21 -1.28378 0.00024 -0.00421 0.01129 0.00706 -1.27672 D22 1.35027 0.00043 -0.01038 0.03201 0.02168 1.37195 D23 0.74006 0.00024 -0.00158 0.00387 0.00224 0.74229 D24 -2.90908 0.00043 -0.00775 0.02458 0.01686 -2.89222 D25 -0.20038 -0.00272 -0.01755 0.06872 0.05183 -0.14854 D26 -2.07535 -0.00041 -0.01709 0.07773 0.06057 -2.01478 D27 2.11878 -0.00164 -0.01133 0.06267 0.05117 2.16995 D28 -2.68404 0.00035 0.00689 -0.01559 -0.00874 -2.69278 D29 0.66578 0.00062 0.00401 -0.00503 -0.00110 0.66468 D30 -0.06844 0.00063 0.00127 0.00510 0.00638 -0.06206 D31 -3.00180 0.00090 -0.00161 0.01566 0.01401 -2.98778 D32 0.01818 0.00038 0.00140 -0.00285 -0.00143 0.01675 D33 -2.89754 0.00088 -0.00369 0.01110 0.00735 -2.89019 D34 2.95270 0.00001 0.00398 -0.01367 -0.00966 2.94305 D35 0.03698 0.00051 -0.00110 0.00027 -0.00087 0.03611 D36 2.72257 0.00043 0.00009 -0.00390 -0.00381 2.71875 D37 0.06633 0.00062 -0.00108 0.00712 0.00609 0.07241 D38 -0.64431 -0.00002 0.00533 -0.01778 -0.01236 -0.65667 D39 2.98263 0.00017 0.00415 -0.00676 -0.00246 2.98017 D40 -1.35431 -0.00401 0.00733 -0.04047 -0.03355 -1.38786 D41 2.26471 -0.00115 0.02175 -0.02782 -0.00628 2.25843 D42 -0.13690 -0.00061 -0.00946 -0.00070 -0.01030 -0.14720 D43 -2.80106 0.00225 0.00496 0.01196 0.01697 -2.78409 D44 3.03236 -0.00265 -0.01726 0.00357 -0.01378 3.01858 D45 0.36820 0.00021 -0.00284 0.01622 0.01349 0.38169 D46 1.63030 0.00525 0.00200 0.03213 0.03412 1.66441 D47 0.16433 -0.00075 0.00165 0.00150 0.00329 0.16761 D48 -3.00182 0.00106 0.00858 -0.00233 0.00634 -2.99548 D49 0.05938 0.00161 0.01285 -0.00011 0.01288 0.07226 D50 -2.46786 0.00129 0.01513 -0.01821 -0.00305 -2.47091 D51 2.68098 -0.00104 -0.00119 -0.01136 -0.01250 2.66848 D52 0.15374 -0.00136 0.00109 -0.02946 -0.02843 0.12531 D53 0.03932 -0.00212 -0.01184 0.00078 -0.01116 0.02816 D54 -3.11688 -0.00083 -0.02759 -0.00738 -0.03505 3.13125 D55 2.61502 -0.00151 -0.01341 0.01675 0.00334 2.61836 D56 -0.54118 -0.00022 -0.02915 0.00859 -0.02054 -0.56173 D57 -0.12944 0.00165 0.00608 -0.00134 0.00470 -0.12474 D58 3.02513 0.00051 0.02008 0.00591 0.02592 3.05106 Item Value Threshold Converged? Maximum Force 0.005864 0.000450 NO RMS Force 0.001475 0.000300 NO Maximum Displacement 0.094490 0.001800 NO RMS Displacement 0.024343 0.001200 NO Predicted change in Energy=-4.694949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.350813 -0.751168 -0.441608 2 6 0 1.243227 0.803726 -0.478311 3 1 0 2.207618 -1.058404 0.132341 4 1 0 1.505870 -1.115788 -1.450568 5 1 0 1.243411 1.130398 -1.512617 6 1 0 2.090540 1.274447 -0.004182 7 1 0 -0.116110 2.351965 0.321511 8 1 0 -2.172387 1.072724 -0.107858 9 1 0 -2.050303 -1.373784 -0.232781 10 1 0 0.104770 -2.479634 0.155171 11 6 0 -0.056988 1.296693 0.129491 12 6 0 -1.218107 0.584392 -0.144323 13 6 0 -1.150434 -0.790772 -0.205786 14 6 0 0.068021 -1.410955 0.051837 15 6 0 1.413212 -1.418173 2.497578 16 6 0 0.089214 -0.840325 2.176439 17 6 0 0.208649 0.549250 2.181506 18 6 0 1.642785 0.861972 2.408458 19 8 0 2.320819 -0.355584 2.491565 20 1 0 -0.786554 -1.383029 2.442225 21 1 0 -0.524766 1.227398 2.554162 22 8 0 1.750134 -2.540650 2.708299 23 8 0 2.213519 1.905927 2.480027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559044 0.000000 3 H 1.076070 2.184142 0.000000 4 H 1.083970 2.167671 1.732439 0.000000 5 H 2.167691 1.084667 2.902832 2.262319 0.000000 6 H 2.200376 1.079035 2.339774 2.854311 1.736016 7 H 3.516199 2.210103 4.131116 4.218578 2.589314 8 H 3.981321 3.446159 4.876869 4.485759 3.693826 9 H 3.463936 3.955903 4.285168 3.767749 4.330988 10 H 2.212773 3.532398 2.538186 2.530130 4.136466 11 C 2.549862 1.517563 3.267252 3.280119 2.101240 12 C 2.910576 2.493556 3.809320 3.466546 2.868697 13 C 2.512651 2.888997 3.385627 2.951452 3.336045 14 C 1.524586 2.562612 2.169942 2.100418 3.207419 15 C 3.014565 3.717747 2.520885 3.960793 4.754545 16 C 2.907534 3.329016 2.951869 3.903585 4.338785 17 C 3.142666 2.865263 3.283215 4.200845 3.880078 18 C 3.287909 2.914871 3.031104 4.338475 3.950491 19 O 3.114627 3.365319 2.464287 4.096641 4.404818 20 H 3.644733 4.175097 3.795525 4.525535 5.106745 21 H 4.050576 3.535702 4.307671 5.064768 4.435600 22 O 3.644669 4.647180 3.006976 4.402962 5.616893 23 O 4.042322 3.302738 3.781392 5.008105 4.181359 6 7 8 9 10 6 H 0.000000 7 H 2.477181 0.000000 8 H 4.268957 2.459491 0.000000 9 H 4.920565 4.234330 2.452735 0.000000 10 H 4.249918 4.839506 4.227751 2.453110 0.000000 11 C 2.151800 1.074229 2.140423 3.352013 3.779877 12 C 3.382745 2.134412 1.072589 2.129513 3.350815 13 C 3.848335 3.350324 2.127580 1.072565 2.134966 14 C 3.362307 3.777063 3.348671 2.137682 1.074292 15 C 3.737349 4.613895 5.084228 4.410528 2.885409 16 C 3.637675 3.697788 3.740670 3.265953 2.602518 17 C 2.973997 2.610524 3.344331 3.824880 3.645677 18 C 2.488263 3.109524 4.575129 5.060992 4.313829 19 O 2.989780 4.240116 5.383862 5.250286 3.857616 20 H 4.617874 4.347080 3.801865 2.958514 2.688422 21 H 3.658848 2.533058 3.134475 4.106149 4.460220 22 O 4.693442 5.754764 6.031035 4.945184 3.037993 23 O 2.566163 3.207072 5.160189 6.024617 5.393044 11 12 13 14 15 11 C 0.000000 12 C 1.389440 0.000000 13 C 2.380240 1.378199 0.000000 14 C 2.711645 2.382019 1.391269 0.000000 15 C 3.890992 4.232463 3.778105 2.791278 0.000000 16 C 2.962806 3.020736 2.685922 2.200000 1.479867 17 C 2.200000 2.728800 3.056457 2.897873 2.328438 18 C 2.876091 3.844275 4.167482 3.633144 2.293405 19 O 3.736761 4.511703 4.417543 3.484420 1.397456 20 H 3.614127 3.278295 2.737725 2.538707 2.200742 21 H 2.470354 2.859371 3.475886 3.684282 3.279940 22 O 4.963984 5.168539 4.468473 3.341032 1.190745 23 O 3.324363 4.517713 5.079563 4.636915 3.419129 16 17 18 19 20 16 C 0.000000 17 C 1.394707 0.000000 18 C 2.316296 1.485277 0.000000 19 O 2.305285 2.318647 1.396094 0.000000 20 H 1.064020 2.189088 3.307999 3.273201 0.000000 21 H 2.189777 1.066141 2.202962 3.256855 2.625908 22 O 2.435700 3.493016 3.417493 2.268737 2.801011 23 O 3.485217 2.439096 1.191932 2.264085 4.451865 21 22 23 21 H 0.000000 22 O 4.404215 0.000000 23 O 2.822074 4.476481 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816284 -0.540658 1.553075 2 6 0 1.188583 0.948920 1.282577 3 1 0 -0.203676 -0.621966 1.886237 4 1 0 1.436960 -0.916498 2.358368 5 1 0 2.046860 1.211471 1.891618 6 1 0 0.390926 1.618177 1.565693 7 1 0 1.674021 2.203796 -0.470760 8 1 0 3.027491 0.485155 -1.594810 9 1 0 2.611677 -1.878740 -1.089830 10 1 0 0.802977 -2.464735 0.460320 11 6 0 1.597562 1.178117 -0.160754 12 6 0 2.387881 0.215752 -0.777027 13 6 0 2.147961 -1.112712 -0.499437 14 6 0 1.096643 -1.437039 0.352133 15 6 0 -1.614147 -1.018407 -0.165169 16 6 0 -0.457106 -0.761804 -1.051407 17 6 0 -0.284782 0.618517 -1.152534 18 6 0 -1.276461 1.248633 -0.243923 19 8 0 -1.971150 0.214819 0.386724 20 1 0 -0.227249 -1.467502 -1.813834 21 1 0 -0.005488 1.139237 -2.039947 22 8 0 -2.183048 -2.027183 0.111594 23 8 0 -1.491928 2.394326 0.004399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2142479 0.8897575 0.6800413 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 823.3244018618 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= 2.91D-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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003521 -0.001082 -0.000339 Ang= -0.42 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) = -605.604547067 A.U. after 13 cycles NFock= 13 Conv=0.44D-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 -0.001645449 0.000786707 0.000305745 2 6 -0.000211389 -0.000612062 -0.001396593 3 1 0.000500956 -0.001627373 0.001705439 4 1 0.000163226 0.000331740 -0.000397075 5 1 -0.000082106 0.000158156 -0.000174060 6 1 0.000134181 -0.000252316 0.000280765 7 1 -0.000140245 -0.000370638 0.000003259 8 1 -0.000196602 0.000211057 -0.000070805 9 1 -0.000275815 -0.000043356 0.000126988 10 1 -0.000049366 0.000121078 0.000219025 11 6 0.003173703 -0.005408951 0.015512754 12 6 -0.001090043 -0.002072292 -0.001411088 13 6 -0.000601141 0.001737546 -0.000816328 14 6 0.001101108 0.003398712 0.014847128 15 6 0.000253923 0.001909005 -0.001983796 16 6 0.000484257 -0.005005101 -0.017139952 17 6 -0.001205620 0.008623789 -0.010818513 18 6 -0.000142041 0.000098763 -0.001229247 19 8 -0.000301229 -0.000455600 0.001408541 20 1 -0.000216124 -0.000426537 0.000869242 21 1 -0.000014067 -0.000341616 -0.000210873 22 8 0.000506158 -0.000970491 -0.000332138 23 8 -0.000146274 0.000209780 0.000701580 ------------------------------------------------------------------- Cartesian Forces: Max 0.017139952 RMS 0.003926168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014560438 RMS 0.001958520 Search for a local minimum. Step number 20 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 19 20 DE= -5.04D-04 DEPred=-4.69D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 5.0454D+00 7.1113D-01 Trust test= 1.07D+00 RLast= 2.37D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.01273 0.01604 0.01715 0.01928 Eigenvalues --- 0.01976 0.02112 0.02325 0.02420 0.02754 Eigenvalues --- 0.02998 0.03511 0.04317 0.04373 0.04851 Eigenvalues --- 0.05509 0.05859 0.06484 0.07191 0.09282 Eigenvalues --- 0.09670 0.10441 0.12724 0.13419 0.14067 Eigenvalues --- 0.14183 0.14743 0.15517 0.15825 0.16478 Eigenvalues --- 0.17896 0.20155 0.21482 0.22642 0.23501 Eigenvalues --- 0.24703 0.25047 0.29202 0.29666 0.30102 Eigenvalues --- 0.31316 0.31806 0.33336 0.34029 0.34077 Eigenvalues --- 0.35041 0.35058 0.35071 0.35114 0.35277 Eigenvalues --- 0.37014 0.41288 0.43864 0.44358 0.47602 Eigenvalues --- 0.50784 0.56137 0.63583 0.91155 1.05832 Eigenvalues --- 1.064951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.24203971D-04 EMin= 2.42381603D-03 Quartic linear search produced a step of 0.14446. Iteration 1 RMS(Cart)= 0.02011191 RMS(Int)= 0.00018505 Iteration 2 RMS(Cart)= 0.00030701 RMS(Int)= 0.00006473 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006473 Iteration 1 RMS(Cart)= 0.00002510 RMS(Int)= 0.00000451 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000476 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94617 -0.00141 0.00072 -0.00179 -0.00106 2.94511 R2 2.03348 0.00090 0.00107 -0.00136 -0.00033 2.03315 R3 2.04841 0.00028 0.00015 0.00043 0.00058 2.04898 R4 2.88105 0.00036 -0.00007 0.00290 0.00284 2.88390 R5 2.04972 0.00021 0.00027 0.00101 0.00129 2.05101 R6 2.03908 0.00012 -0.00002 0.00089 0.00087 2.03995 R7 2.86778 0.00014 -0.00085 0.00096 0.00010 2.86788 R8 4.76378 -0.00264 0.00949 0.01474 0.02415 4.78794 R9 2.03000 -0.00036 0.00008 -0.00090 -0.00082 2.02918 R10 2.02690 0.00027 0.00008 0.00072 0.00080 2.02770 R11 2.02685 0.00025 -0.00003 0.00051 0.00048 2.02733 R12 2.03012 -0.00010 0.00003 -0.00049 -0.00046 2.02966 R13 2.62566 0.00121 0.00022 0.00207 0.00230 2.62796 R14 4.15740 -0.01456 0.00000 0.00000 0.00000 4.15740 R15 2.60442 -0.00198 0.00023 -0.00290 -0.00266 2.60176 R16 2.62912 0.00088 0.00052 0.00246 0.00299 2.63211 R17 4.15740 -0.01351 0.00000 0.00000 0.00000 4.15740 R18 2.79654 0.00031 0.00012 -0.00096 -0.00081 2.79574 R19 2.64081 0.00009 -0.00031 -0.00289 -0.00320 2.63761 R20 2.25018 0.00100 0.00011 0.00066 0.00077 2.25095 R21 2.63561 0.00302 0.00028 0.00083 0.00111 2.63672 R22 2.01071 0.00061 0.00070 0.00121 0.00190 2.01261 R23 2.80677 -0.00066 -0.00005 -0.00239 -0.00247 2.80430 R24 2.01471 -0.00028 0.00011 -0.00008 0.00003 2.01475 R25 2.63824 0.00042 0.00009 -0.00084 -0.00079 2.63745 R26 2.25243 0.00016 0.00006 0.00007 0.00012 2.25255 A1 1.93078 0.00069 0.00225 0.00348 0.00583 1.93661 A2 1.90016 -0.00013 -0.00116 -0.00200 -0.00321 1.89695 A3 1.96186 0.00011 0.00002 -0.00303 -0.00311 1.95875 A4 1.86140 -0.00010 -0.00032 0.00060 0.00027 1.86167 A5 1.95386 -0.00081 0.00021 -0.00018 -0.00002 1.95384 A6 1.85048 0.00022 -0.00121 0.00112 -0.00003 1.85045 A7 1.89949 0.00046 0.00029 0.00327 0.00355 1.90304 A8 1.95040 -0.00030 0.00034 -0.00236 -0.00201 1.94839 A9 1.95376 -0.00049 0.00050 0.00045 0.00093 1.95469 A10 1.86239 0.00003 -0.00012 0.00036 0.00023 1.86263 A11 1.85900 0.00011 -0.00028 -0.00045 -0.00073 1.85827 A12 1.93381 0.00024 -0.00077 -0.00106 -0.00182 1.93199 A13 1.86531 -0.00324 -0.00629 -0.00447 -0.01098 1.85432 A14 2.02401 -0.00015 0.00041 -0.00088 -0.00051 2.02350 A15 2.06069 0.00028 0.00017 -0.00506 -0.00496 2.05573 A16 2.08615 -0.00030 0.00042 -0.00198 -0.00159 2.08455 A17 2.09832 0.00011 -0.00043 0.00007 -0.00034 2.09798 A18 2.09380 0.00019 0.00029 0.00130 0.00159 2.09539 A19 2.07063 -0.00038 -0.00008 -0.00237 -0.00249 2.06814 A20 2.09705 -0.00006 -0.00014 -0.00187 -0.00201 2.09504 A21 2.09108 0.00018 -0.00036 0.00060 0.00022 2.09131 A22 2.07092 -0.00017 0.00025 -0.00065 -0.00043 2.07048 A23 2.01845 0.00009 0.00000 0.00042 0.00045 2.01891 A24 2.07607 -0.00002 -0.00135 -0.00432 -0.00575 2.07032 A25 2.08427 -0.00024 0.00072 0.00323 0.00396 2.08823 A26 1.59340 -0.00100 0.00342 0.00089 0.00424 1.59765 A27 1.24800 0.00306 0.00221 0.03385 0.03612 1.28412 A28 1.78381 -0.00143 -0.00438 -0.02776 -0.03224 1.75157 A29 1.85795 -0.00045 0.00016 0.00178 0.00190 1.85985 A30 2.29113 0.00088 -0.00020 -0.00274 -0.00308 2.28805 A31 2.13385 -0.00043 0.00005 0.00091 0.00114 2.13499 A32 1.88771 -0.00023 -0.00036 -0.00175 -0.00213 1.88558 A33 2.07489 -0.00016 0.00001 -0.00187 -0.00200 2.07289 A34 2.18677 -0.00026 -0.00160 -0.00452 -0.00623 2.18054 A35 1.86817 -0.00020 0.00011 0.00114 0.00128 1.86945 A36 2.18474 -0.00008 0.00054 0.00040 0.00089 2.18563 A37 2.06792 0.00024 0.00064 0.00341 0.00402 2.07193 A38 1.86964 -0.00009 -0.00006 -0.00031 -0.00040 1.86924 A39 2.28621 -0.00009 -0.00006 -0.00086 -0.00094 2.28527 A40 2.12671 0.00021 0.00005 0.00157 0.00160 2.12831 A41 1.92619 0.00094 0.00003 0.00032 0.00038 1.92658 D1 2.14448 0.00025 -0.00660 -0.00661 -0.01319 2.13129 D2 0.09221 0.00010 -0.00683 -0.00770 -0.01452 0.07769 D3 -2.08860 0.00040 -0.00646 -0.00483 -0.01128 -2.09989 D4 0.10446 0.00005 -0.00682 -0.00814 -0.01495 0.08952 D5 -1.94781 -0.00010 -0.00705 -0.00924 -0.01627 -1.96408 D6 2.15456 0.00020 -0.00668 -0.00636 -0.01304 2.14152 D7 -1.94037 -0.00019 -0.00457 -0.00644 -0.01104 -1.95140 D8 2.29054 -0.00035 -0.00481 -0.00753 -0.01237 2.27818 D9 0.10973 -0.00005 -0.00444 -0.00466 -0.00913 0.10060 D10 1.61595 -0.00042 -0.00490 -0.01788 -0.02264 1.59330 D11 -2.60343 -0.00026 -0.00527 -0.01804 -0.02317 -2.62660 D12 -0.58686 -0.00048 -0.00680 -0.01645 -0.02305 -0.60991 D13 -3.07872 0.00008 0.00301 0.01414 0.01714 -3.06158 D14 0.53998 0.00052 0.00418 0.01464 0.01880 0.55878 D15 -0.89295 0.00045 0.00619 0.01627 0.02248 -0.87047 D16 2.72575 0.00089 0.00735 0.01677 0.02414 2.74989 D17 1.13026 0.00005 0.00519 0.01755 0.02277 1.15304 D18 -1.53422 0.00049 0.00636 0.01805 0.02443 -1.50979 D19 2.93226 -0.00023 0.00056 0.00702 0.00759 2.93985 D20 -0.70226 -0.00068 0.00267 -0.00960 -0.00689 -0.70915 D21 -1.27672 0.00013 0.00102 0.01097 0.01198 -1.26474 D22 1.37195 -0.00032 0.00313 -0.00565 -0.00251 1.36944 D23 0.74229 0.00035 0.00032 0.01060 0.01092 0.75321 D24 -2.89222 -0.00009 0.00243 -0.00602 -0.00357 -2.89579 D25 -0.14854 -0.00161 0.00749 0.02515 0.03278 -0.11576 D26 -2.01478 -0.00124 0.00875 0.02621 0.03466 -1.98012 D27 2.16995 -0.00134 0.00739 0.01613 0.02382 2.19377 D28 -2.69278 0.00044 -0.00126 0.01002 0.00875 -2.68403 D29 0.66468 0.00081 -0.00016 0.01506 0.01488 0.67956 D30 -0.06206 0.00003 0.00092 -0.00693 -0.00599 -0.06805 D31 -2.98778 0.00040 0.00202 -0.00189 0.00014 -2.98765 D32 0.01675 0.00006 -0.00021 -0.00909 -0.00928 0.00747 D33 -2.89019 0.00027 0.00106 0.00001 0.00107 -2.88912 D34 2.94305 -0.00032 -0.00139 -0.01426 -0.01564 2.92740 D35 0.03611 -0.00011 -0.00013 -0.00516 -0.00530 0.03081 D36 2.71875 -0.00018 -0.00055 -0.00128 -0.00182 2.71693 D37 0.07241 0.00018 0.00088 0.00011 0.00101 0.07342 D38 -0.65667 -0.00042 -0.00179 -0.01069 -0.01245 -0.66912 D39 2.98017 -0.00006 -0.00036 -0.00930 -0.00962 2.97055 D40 -1.38786 -0.00321 -0.00485 -0.02756 -0.03247 -1.42033 D41 2.25843 -0.00202 -0.00091 -0.01222 -0.01315 2.24528 D42 -0.14720 -0.00029 -0.00149 0.00796 0.00644 -0.14076 D43 -2.78409 0.00090 0.00245 0.02330 0.02577 -2.75833 D44 3.01858 -0.00059 -0.00199 0.01031 0.00829 3.02687 D45 0.38169 0.00060 0.00195 0.02565 0.02762 0.40930 D46 1.66441 0.00017 0.00493 0.00540 0.01021 1.67462 D47 0.16761 0.00013 0.00047 -0.00580 -0.00529 0.16232 D48 -2.99548 0.00043 0.00092 -0.00795 -0.00701 -3.00249 D49 0.07226 0.00046 0.00186 -0.00685 -0.00497 0.06729 D50 -2.47091 0.00045 -0.00044 -0.01623 -0.01668 -2.48759 D51 2.66848 -0.00079 -0.00181 -0.02238 -0.02414 2.64434 D52 0.12531 -0.00080 -0.00411 -0.03176 -0.03584 0.08946 D53 0.02816 -0.00043 -0.00161 0.00319 0.00159 0.02975 D54 3.13125 0.00040 -0.00506 0.01556 0.01048 -3.14145 D55 2.61836 -0.00053 0.00048 0.01069 0.01122 2.62958 D56 -0.56173 0.00029 -0.00297 0.02307 0.02011 -0.54162 D57 -0.12474 0.00014 0.00068 0.00188 0.00252 -0.12222 D58 3.05106 -0.00059 0.00375 -0.00905 -0.00533 3.04573 Item Value Threshold Converged? Maximum Force 0.003070 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.086252 0.001800 NO RMS Displacement 0.020175 0.001200 NO Predicted change in Energy=-1.760986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.345525 -0.765434 -0.456334 2 6 0 1.248682 0.789830 -0.481748 3 1 0 2.207105 -1.088332 0.101315 4 1 0 1.480709 -1.121723 -1.471438 5 1 0 1.248721 1.127718 -1.513161 6 1 0 2.100773 1.249507 -0.004311 7 1 0 -0.097638 2.344063 0.326682 8 1 0 -2.162335 1.083975 -0.116103 9 1 0 -2.058625 -1.362323 -0.232063 10 1 0 0.093521 -2.483215 0.163799 11 6 0 -0.045279 1.288907 0.134486 12 6 0 -1.211768 0.587377 -0.150267 13 6 0 -1.153467 -0.786816 -0.211505 14 6 0 0.061376 -1.415612 0.050801 15 6 0 1.427291 -1.403128 2.491348 16 6 0 0.096934 -0.839242 2.173661 17 6 0 0.201685 0.551984 2.192629 18 6 0 1.629278 0.879151 2.431607 19 8 0 2.320774 -0.330915 2.505703 20 1 0 -0.772195 -1.389245 2.450061 21 1 0 -0.544902 1.220008 2.557381 22 8 0 1.776145 -2.525577 2.684362 23 8 0 2.184643 1.929666 2.525670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558483 0.000000 3 H 1.075897 2.187699 0.000000 4 H 1.084275 2.165030 1.732720 0.000000 5 H 2.170317 1.085348 2.904463 2.261757 0.000000 6 H 2.198797 1.079494 2.342638 2.856514 1.737082 7 H 3.516362 2.209475 4.140527 4.211424 2.584029 8 H 3.980095 3.443146 4.884485 4.469207 3.686325 9 H 3.463353 3.953781 4.287501 3.757768 4.333596 10 H 2.214239 3.530433 2.533149 2.540069 4.145542 11 C 2.550239 1.517617 3.274996 3.273953 2.101229 12 C 2.909214 2.490920 3.815755 3.451949 2.864168 13 C 2.511048 2.886030 3.388542 2.939129 3.336204 14 C 1.526092 2.560719 2.171132 2.101925 3.213144 15 C 3.016980 3.698685 2.533666 3.973124 4.740587 16 C 2.912267 3.321385 2.968078 3.909140 4.334536 17 C 3.171902 2.881852 3.329555 4.226415 3.893666 18 C 3.335473 2.939468 3.104051 4.388545 3.970870 19 O 3.148583 3.366053 2.523427 4.141103 4.407740 20 H 3.649796 4.174664 3.805704 4.530485 5.111393 21 H 4.074085 3.555040 4.351349 5.081160 4.449148 22 O 3.625949 4.614585 2.987229 4.396449 5.589628 23 O 4.106097 3.349600 3.871216 5.077733 4.222704 6 7 8 9 10 6 H 0.000000 7 H 2.478027 0.000000 8 H 4.267784 2.459035 0.000000 9 H 4.916718 4.230244 2.451240 0.000000 10 H 4.241525 4.833807 4.229903 2.458625 0.000000 11 C 2.150897 1.073795 2.141662 3.349170 3.774789 12 C 3.381219 2.134177 1.073012 2.127249 3.351262 13 C 3.844427 3.347660 2.127622 1.072819 2.138598 14 C 3.356342 3.773136 3.349730 2.139452 1.074047 15 C 3.703831 4.588314 5.086246 4.423827 2.891888 16 C 3.622402 3.685460 3.747810 3.272240 2.596576 17 C 2.986572 2.604400 3.346917 3.827886 3.652436 18 C 2.508618 3.091750 4.572648 5.071487 4.336705 19 O 2.974273 4.213354 5.382754 5.266716 3.882984 20 H 4.608784 4.347569 3.825508 2.974797 2.678289 21 H 3.682761 2.537629 3.127637 4.091551 4.455411 22 O 4.646031 5.725653 6.031840 4.956224 3.030884 23 O 2.621155 3.196260 5.156586 6.037185 5.424459 11 12 13 14 15 11 C 0.000000 12 C 1.390656 0.000000 13 C 2.378322 1.376792 0.000000 14 C 2.707915 2.381868 1.392851 0.000000 15 C 3.869149 4.231416 3.787555 2.796810 0.000000 16 C 2.950843 3.024663 2.693560 2.200000 1.479440 17 C 2.200000 2.736470 3.067359 2.911795 2.326759 18 C 2.872074 3.850033 4.183917 3.659576 2.291979 19 O 3.720846 4.514010 4.434119 3.508274 1.395765 20 H 3.614248 3.295750 2.755399 2.540076 2.199917 21 H 2.474831 2.859422 3.473389 3.687413 3.282492 22 O 4.936572 5.162677 4.471237 3.332881 1.191153 23 O 3.331800 4.527470 5.100430 4.671630 3.417935 16 17 18 19 20 16 C 0.000000 17 C 1.395293 0.000000 18 C 2.316784 1.483971 0.000000 19 O 2.305236 2.316907 1.395677 0.000000 20 H 1.065028 2.187027 3.303488 3.269497 0.000000 21 H 2.190823 1.066158 2.204328 3.258854 2.621332 22 O 2.433987 3.491720 3.417254 2.268277 2.800032 23 O 3.485583 2.437426 1.191998 2.264764 4.445647 21 22 23 21 H 0.000000 22 O 4.408264 0.000000 23 O 2.820467 4.476745 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853156 -0.577772 1.543672 2 6 0 1.168584 0.930474 1.310067 3 1 0 -0.154992 -0.710146 1.895338 4 1 0 1.506335 -0.952518 2.323785 5 1 0 2.022440 1.211878 1.918114 6 1 0 0.347691 1.560892 1.616687 7 1 0 1.596679 2.250109 -0.409547 8 1 0 3.007943 0.613826 -1.583330 9 1 0 2.662758 -1.775019 -1.155727 10 1 0 0.872445 -2.463041 0.382533 11 6 0 1.553764 1.214182 -0.130178 12 6 0 2.379577 0.298236 -0.772828 13 6 0 2.182610 -1.043485 -0.535036 14 6 0 1.142385 -1.426107 0.308508 15 6 0 -1.587096 -1.045000 -0.167770 16 6 0 -0.443250 -0.749931 -1.058441 17 6 0 -0.310188 0.636247 -1.145892 18 6 0 -1.316494 1.230068 -0.231071 19 8 0 -1.979730 0.171836 0.391968 20 1 0 -0.212226 -1.435329 -1.840197 21 1 0 -0.037279 1.173596 -2.025363 22 8 0 -2.120676 -2.074003 0.106619 23 8 0 -1.568354 2.367702 0.020353 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2115826 0.8867466 0.6784879 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 822.5697942629 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= 2.92D-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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.009555 -0.001923 -0.012594 Ang= -1.82 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) = -605.604735779 A.U. after 12 cycles NFock= 12 Conv=0.69D-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 -0.003083849 0.000371093 -0.000125268 2 6 0.000931274 0.000265852 0.000560218 3 1 0.000809247 -0.001348940 0.002226048 4 1 0.000193714 -0.000029845 -0.000047581 5 1 -0.000031100 -0.000329806 0.000401840 6 1 0.000279729 -0.000175867 0.000172591 7 1 -0.000004391 0.000008249 0.000007903 8 1 0.000036311 -0.000071355 -0.000127681 9 1 -0.000058359 -0.000157112 -0.000356770 10 1 -0.000326307 0.000004984 -0.000181355 11 6 0.002303080 -0.004421848 0.014653111 12 6 -0.001055992 -0.001208862 -0.000284458 13 6 -0.000820672 0.000526433 0.000627144 14 6 0.001956650 0.004415269 0.015439675 15 6 0.000033284 0.000284517 -0.001970459 16 6 -0.000916002 -0.005564572 -0.016228446 17 6 -0.001976862 0.007949144 -0.014675962 18 6 0.000034964 0.001168965 -0.000584369 19 8 0.000359322 -0.000116363 0.000577316 20 1 0.000284930 -0.000492617 0.000057337 21 1 0.000287456 -0.000385089 0.000082191 22 8 0.000722685 -0.000463760 -0.000279495 23 8 0.000040889 -0.000228468 0.000056470 ------------------------------------------------------------------- Cartesian Forces: Max 0.016228446 RMS 0.004010179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016179908 RMS 0.002057673 Search for a local minimum. Step number 21 out of a maximum of 135 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 18 19 20 21 DE= -1.89D-04 DEPred=-1.76D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 5.0454D+00 4.1680D-01 Trust test= 1.07D+00 RLast= 1.39D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 1 ITU= 0 Eigenvalues --- 0.00159 0.01407 0.01441 0.01685 0.01916 Eigenvalues --- 0.02012 0.02185 0.02349 0.02440 0.02864 Eigenvalues --- 0.02965 0.03543 0.04313 0.04772 0.04947 Eigenvalues --- 0.05505 0.06046 0.06356 0.07196 0.09616 Eigenvalues --- 0.10149 0.10794 0.12562 0.13451 0.13907 Eigenvalues --- 0.14199 0.14899 0.15549 0.15734 0.16794 Eigenvalues --- 0.18139 0.20331 0.21516 0.22609 0.23593 Eigenvalues --- 0.24786 0.25169 0.29318 0.29693 0.30074 Eigenvalues --- 0.31173 0.31795 0.33522 0.33953 0.34101 Eigenvalues --- 0.34894 0.35057 0.35082 0.35103 0.35173 Eigenvalues --- 0.36333 0.41510 0.43526 0.44333 0.47873 Eigenvalues --- 0.51168 0.56444 0.63975 0.87485 1.05839 Eigenvalues --- 1.062691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-7.38904184D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12941 -0.12941 Iteration 1 RMS(Cart)= 0.03913636 RMS(Int)= 0.00079650 Iteration 2 RMS(Cart)= 0.00178953 RMS(Int)= 0.00017715 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00017715 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017715 Iteration 1 RMS(Cart)= 0.00003101 RMS(Int)= 0.00000427 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94511 -0.00015 -0.00014 -0.00118 -0.00144 2.94366 R2 2.03315 0.00108 -0.00004 0.00775 0.00759 2.04074 R3 2.04898 0.00008 0.00007 0.00133 0.00140 2.05039 R4 2.88390 -0.00046 0.00037 -0.00297 -0.00264 2.88125 R5 2.05101 -0.00048 0.00017 -0.00011 0.00005 2.05106 R6 2.03995 0.00022 0.00011 0.00093 0.00104 2.04099 R7 2.86788 0.00033 0.00001 0.00044 0.00045 2.86833 R8 4.78794 -0.00341 0.00313 0.03422 0.03712 4.82505 R9 2.02918 0.00001 -0.00011 -0.00013 -0.00024 2.02894 R10 2.02770 -0.00007 0.00010 0.00040 0.00050 2.02820 R11 2.02733 0.00014 0.00006 0.00080 0.00086 2.02820 R12 2.02966 -0.00003 -0.00006 -0.00032 -0.00038 2.02928 R13 2.62796 0.00136 0.00030 0.00329 0.00367 2.63162 R14 4.15740 -0.01618 0.00000 0.00000 0.00000 4.15740 R15 2.60176 -0.00043 -0.00034 -0.00095 -0.00119 2.60057 R16 2.63211 0.00071 0.00039 0.00124 0.00165 2.63375 R17 4.15740 -0.01514 0.00000 0.00000 0.00000 4.15740 R18 2.79574 0.00035 -0.00010 0.00418 0.00419 2.79993 R19 2.63761 0.00066 -0.00041 0.00011 -0.00028 2.63733 R20 2.25095 0.00060 0.00010 0.00089 0.00099 2.25194 R21 2.63672 0.00232 0.00014 0.00516 0.00533 2.64205 R22 2.01261 0.00004 0.00025 0.00161 0.00185 2.01446 R23 2.80430 0.00023 -0.00032 -0.00110 -0.00148 2.80282 R24 2.01475 -0.00041 0.00000 -0.00117 -0.00117 2.01358 R25 2.63745 0.00077 -0.00010 0.00070 0.00055 2.63800 R26 2.25255 -0.00018 0.00002 0.00022 0.00024 2.25279 A1 1.93661 -0.00034 0.00075 -0.00148 -0.00054 1.93608 A2 1.89695 -0.00002 -0.00042 -0.00124 -0.00155 1.89540 A3 1.95875 0.00019 -0.00040 0.00199 0.00104 1.95978 A4 1.86167 -0.00010 0.00003 -0.00357 -0.00356 1.85811 A5 1.95384 0.00006 0.00000 0.00579 0.00585 1.95969 A6 1.85045 0.00021 0.00000 -0.00204 -0.00182 1.84863 A7 1.90304 -0.00028 0.00046 -0.00343 -0.00283 1.90022 A8 1.94839 -0.00006 -0.00026 0.00190 0.00180 1.95019 A9 1.95469 0.00001 0.00012 0.00274 0.00229 1.95698 A10 1.86263 0.00012 0.00003 -0.00151 -0.00155 1.86108 A11 1.85827 -0.00013 -0.00009 -0.00196 -0.00188 1.85639 A12 1.93199 0.00033 -0.00024 0.00173 0.00168 1.93367 A13 1.85432 -0.00261 -0.00142 -0.02918 -0.03158 1.82275 A14 2.02350 0.00003 -0.00007 -0.00112 -0.00106 2.02244 A15 2.05573 -0.00008 -0.00064 0.00474 0.00381 2.05954 A16 2.08455 0.00013 -0.00021 0.00112 0.00101 2.08556 A17 2.09798 0.00012 -0.00004 -0.00077 -0.00076 2.09721 A18 2.09539 0.00002 0.00021 -0.00031 -0.00005 2.09534 A19 2.06814 -0.00014 -0.00032 0.00045 0.00003 2.06817 A20 2.09504 0.00008 -0.00026 0.00045 0.00027 2.09531 A21 2.09131 -0.00002 0.00003 0.00124 0.00133 2.09264 A22 2.07048 0.00002 -0.00006 -0.00002 -0.00024 2.07024 A23 2.01891 0.00020 0.00006 0.00191 0.00209 2.02100 A24 2.07032 0.00010 -0.00074 -0.00875 -0.00986 2.06046 A25 2.08823 -0.00041 0.00051 -0.00086 -0.00027 2.08796 A26 1.59765 -0.00097 0.00055 0.01340 0.01378 1.61143 A27 1.28412 0.00074 0.00467 0.04254 0.04727 1.33139 A28 1.75157 -0.00012 -0.00417 -0.04553 -0.04969 1.70188 A29 1.85985 -0.00013 0.00025 0.00004 0.00010 1.85995 A30 2.28805 0.00032 -0.00040 0.00040 -0.00018 2.28787 A31 2.13499 -0.00021 0.00015 -0.00046 0.00005 2.13505 A32 1.88558 -0.00020 -0.00028 -0.00248 -0.00270 1.88287 A33 2.07289 -0.00044 -0.00026 -0.00479 -0.00525 2.06765 A34 2.18054 0.00047 -0.00081 -0.00428 -0.00527 2.17526 A35 1.86945 -0.00002 0.00017 0.00229 0.00242 1.87188 A36 2.18563 -0.00004 0.00012 0.00152 0.00155 2.18718 A37 2.07193 0.00005 0.00052 0.00475 0.00522 2.07716 A38 1.86924 -0.00019 -0.00005 -0.00099 -0.00109 1.86815 A39 2.28527 0.00026 -0.00012 0.00014 0.00004 2.28531 A40 2.12831 -0.00007 0.00021 0.00088 0.00110 2.12941 A41 1.92658 0.00050 0.00005 0.00327 0.00341 1.92999 D1 2.13129 -0.00015 -0.00171 -0.06753 -0.06908 2.06221 D2 0.07769 -0.00009 -0.00188 -0.06465 -0.06647 0.01122 D3 -2.09989 -0.00049 -0.00146 -0.07049 -0.07183 -2.17172 D4 0.08952 0.00017 -0.00193 -0.06160 -0.06353 0.02599 D5 -1.96408 0.00023 -0.00211 -0.05872 -0.06091 -2.02499 D6 2.14152 -0.00017 -0.00169 -0.06455 -0.06628 2.07525 D7 -1.95140 -0.00019 -0.00143 -0.05947 -0.06092 -2.01232 D8 2.27818 -0.00013 -0.00160 -0.05659 -0.05831 2.21987 D9 0.10060 -0.00053 -0.00118 -0.06243 -0.06367 0.03693 D10 1.59330 0.00044 -0.00293 -0.04576 -0.04884 1.54446 D11 -2.62660 0.00018 -0.00300 -0.05018 -0.05310 -2.67970 D12 -0.60991 0.00041 -0.00298 -0.05169 -0.05433 -0.66424 D13 -3.06158 0.00008 0.00222 0.03412 0.03637 -3.02521 D14 0.55878 0.00042 0.00243 0.05047 0.05289 0.61167 D15 -0.87047 -0.00018 0.00291 0.03828 0.04113 -0.82935 D16 2.74989 0.00017 0.00312 0.05463 0.05764 2.80753 D17 1.15304 -0.00014 0.00295 0.03580 0.03881 1.19184 D18 -1.50979 0.00020 0.00316 0.05215 0.05532 -1.45446 D19 2.93985 0.00027 0.00098 0.03377 0.03474 2.97459 D20 -0.70915 0.00046 -0.00089 0.04333 0.04244 -0.66671 D21 -1.26474 -0.00015 0.00155 0.02991 0.03141 -1.23333 D22 1.36944 0.00003 -0.00032 0.03948 0.03911 1.40855 D23 0.75321 0.00008 0.00141 0.02791 0.02937 0.78258 D24 -2.89579 0.00027 -0.00046 0.03747 0.03707 -2.85872 D25 -0.11576 0.00052 0.00424 0.06832 0.07294 -0.04282 D26 -1.98012 0.00041 0.00449 0.07489 0.07872 -1.90140 D27 2.19377 0.00056 0.00308 0.06314 0.06677 2.26054 D28 -2.68403 -0.00009 0.00113 -0.00467 -0.00355 -2.68759 D29 0.67956 -0.00006 0.00193 -0.00149 0.00035 0.67991 D30 -0.06805 0.00007 -0.00078 0.00463 0.00386 -0.06419 D31 -2.98765 0.00010 0.00002 0.00782 0.00777 -2.97988 D32 0.00747 0.00008 -0.00120 -0.00353 -0.00472 0.00276 D33 -2.88912 -0.00029 0.00014 -0.01130 -0.01119 -2.90031 D34 2.92740 0.00007 -0.00202 -0.00677 -0.00871 2.91869 D35 0.03081 -0.00030 -0.00069 -0.01454 -0.01518 0.01563 D36 2.71693 -0.00033 -0.00024 -0.01700 -0.01714 2.69980 D37 0.07342 -0.00015 0.00013 -0.00063 -0.00048 0.07294 D38 -0.66912 0.00006 -0.00161 -0.00936 -0.01083 -0.67995 D39 2.97055 0.00024 -0.00125 0.00701 0.00583 2.97638 D40 -1.42033 -0.00074 -0.00420 -0.04041 -0.04463 -1.46496 D41 2.24528 -0.00062 -0.00170 -0.02022 -0.02193 2.22335 D42 -0.14076 -0.00025 0.00083 0.00809 0.00886 -0.13190 D43 -2.75833 -0.00013 0.00333 0.02829 0.03155 -2.72677 D44 3.02687 0.00022 0.00107 0.00889 0.01000 3.03687 D45 0.40930 0.00034 0.00357 0.02908 0.03269 0.44199 D46 1.67462 -0.00060 0.00132 0.01519 0.01611 1.69073 D47 0.16232 0.00018 -0.00068 -0.01280 -0.01340 0.14892 D48 -3.00249 -0.00023 -0.00091 -0.01349 -0.01442 -3.01691 D49 0.06729 0.00030 -0.00064 -0.00022 -0.00086 0.06643 D50 -2.48759 0.00031 -0.00216 -0.01629 -0.01844 -2.50603 D51 2.64434 -0.00019 -0.00312 -0.02213 -0.02522 2.61912 D52 0.08946 -0.00018 -0.00464 -0.03820 -0.04280 0.04666 D53 0.02975 -0.00022 0.00021 -0.00772 -0.00744 0.02231 D54 -3.14145 -0.00001 0.00136 -0.00641 -0.00508 3.13666 D55 2.62958 -0.00027 0.00145 0.00591 0.00745 2.63703 D56 -0.54162 -0.00006 0.00260 0.00722 0.00982 -0.53181 D57 -0.12222 0.00002 0.00033 0.01282 0.01305 -0.10917 D58 3.04573 -0.00017 -0.00069 0.01167 0.01096 3.05669 Item Value Threshold Converged? Maximum Force 0.002718 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.135561 0.001800 NO RMS Displacement 0.040226 0.001200 NO Predicted change in Energy=-1.503613D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.326677 -0.788659 -0.470978 2 6 0 1.269333 0.767843 -0.448534 3 1 0 2.203221 -1.149878 0.046131 4 1 0 1.420340 -1.116673 -1.500976 5 1 0 1.310607 1.135465 -1.468922 6 1 0 2.118090 1.191986 0.067425 7 1 0 -0.072728 2.339051 0.332089 8 1 0 -2.148221 1.105104 -0.144514 9 1 0 -2.076190 -1.343122 -0.240663 10 1 0 0.062010 -2.489791 0.168954 11 6 0 -0.031469 1.283599 0.139514 12 6 0 -1.203851 0.595439 -0.162608 13 6 0 -1.163404 -0.779126 -0.215153 14 6 0 0.043299 -1.422214 0.054603 15 6 0 1.458524 -1.379070 2.477648 16 6 0 0.108276 -0.848063 2.177367 17 6 0 0.180760 0.547955 2.201985 18 6 0 1.601185 0.910742 2.426996 19 8 0 2.321857 -0.282716 2.497892 20 1 0 -0.740569 -1.416119 2.482567 21 1 0 -0.582167 1.198093 2.563425 22 8 0 1.840340 -2.494214 2.653039 23 8 0 2.131034 1.974990 2.515289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557720 0.000000 3 H 1.079912 2.189634 0.000000 4 H 1.085017 2.163756 1.734227 0.000000 5 H 2.167580 1.085376 2.883563 2.255037 0.000000 6 H 2.199810 1.080046 2.343508 2.876916 1.736544 7 H 3.519349 2.208889 4.175445 4.187052 2.570190 8 H 3.970873 3.447586 4.904726 4.417115 3.703845 9 H 3.455428 3.961302 4.293362 3.723626 4.372918 10 H 2.214215 3.528612 2.528880 2.553268 4.169426 11 C 2.551767 1.517857 3.305204 3.249656 2.100043 12 C 2.900757 2.495619 3.833777 3.407189 2.884543 13 C 2.503206 2.892367 3.397042 2.905686 3.370212 14 C 1.524693 2.559816 2.177040 2.099862 3.235571 15 C 3.010044 3.634223 2.553308 3.987450 4.681899 16 C 2.915778 3.294626 3.003673 3.914571 4.321505 17 C 3.200687 2.873777 3.408914 4.244934 3.885522 18 C 3.370693 2.898141 3.205795 4.424034 3.913198 19 O 3.171837 3.300441 2.603302 4.183200 4.332376 20 H 3.659322 4.171421 3.830536 4.541785 5.131488 21 H 4.098594 3.561610 4.428106 5.087979 4.454923 22 O 3.596143 4.537270 2.955484 4.396573 5.517766 23 O 4.147594 3.314209 3.983310 5.117993 4.153534 6 7 8 9 10 6 H 0.000000 7 H 2.487065 0.000000 8 H 4.272456 2.461187 0.000000 9 H 4.910568 4.230874 2.451172 0.000000 10 H 4.218205 4.833474 4.231625 2.460596 0.000000 11 C 2.152718 1.073669 2.143169 3.350386 3.774662 12 C 3.382910 2.136433 1.073275 2.127225 3.351265 13 C 3.838403 3.348443 2.127246 1.073276 2.139054 14 C 3.337509 3.773271 3.351081 2.141418 1.073846 15 C 3.585322 4.557695 5.104455 4.459228 2.917880 16 C 3.557106 3.687208 3.781239 3.296035 2.594443 17 C 2.953705 2.601690 3.352704 3.825771 3.657214 18 C 2.431844 3.038205 4.550658 5.071430 4.362503 19 O 2.850164 4.159135 5.374937 5.288380 3.924544 20 H 4.561475 4.378569 3.903793 3.034006 2.673894 21 H 3.677151 2.557376 3.129553 4.068512 4.443978 22 O 4.511165 5.692722 6.057227 5.003772 3.055021 23 O 2.570078 3.123375 5.113049 6.025436 5.451643 11 12 13 14 15 11 C 0.000000 12 C 1.392596 0.000000 13 C 2.379475 1.376163 0.000000 14 C 2.708177 2.381908 1.393722 0.000000 15 C 3.844055 4.237674 3.805998 2.806399 0.000000 16 C 2.952347 3.046450 2.710364 2.200000 1.481657 17 C 2.200000 2.740566 3.067650 2.917484 2.328540 18 C 2.834988 3.830626 4.180856 3.673955 2.294811 19 O 3.681498 4.503336 4.444556 3.529865 1.395617 20 H 3.644338 3.355286 2.803969 2.551371 2.199411 21 H 2.487152 2.860234 3.459440 3.681223 3.288396 22 O 4.908497 5.171162 4.493387 3.336227 1.191675 23 O 3.286144 4.493968 5.088594 4.685575 3.421024 16 17 18 19 20 16 C 0.000000 17 C 1.398115 0.000000 18 C 2.320449 1.483190 0.000000 19 O 2.307010 2.315572 1.395971 0.000000 20 H 1.066008 2.187501 3.301694 3.265470 0.000000 21 H 2.193742 1.065540 2.206402 3.260436 2.620255 22 O 2.436415 3.494631 3.420820 2.268623 2.802220 23 O 3.489322 2.436833 1.192124 2.265823 4.443737 21 22 23 21 H 0.000000 22 O 4.416978 0.000000 23 O 2.822648 4.480765 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.875157 -0.636133 1.526846 2 6 0 1.095704 0.894136 1.336780 3 1 0 -0.114117 -0.838688 1.909623 4 1 0 1.573903 -0.996199 2.274755 5 1 0 1.909860 1.214016 1.979328 6 1 0 0.226682 1.463273 1.632388 7 1 0 1.522773 2.286159 -0.324267 8 1 0 3.013007 0.738027 -1.524238 9 1 0 2.724536 -1.674561 -1.201055 10 1 0 0.937754 -2.472189 0.290834 11 6 0 1.509378 1.240264 -0.082007 12 6 0 2.377851 0.372931 -0.739890 13 6 0 2.214769 -0.981555 -0.559338 14 6 0 1.176974 -1.425842 0.258007 15 6 0 -1.571093 -1.057270 -0.175760 16 6 0 -0.435602 -0.746351 -1.075369 17 6 0 -0.317759 0.644630 -1.152891 18 6 0 -1.321834 1.223382 -0.227293 19 8 0 -1.976969 0.154096 0.386027 20 1 0 -0.222447 -1.417937 -1.875313 21 1 0 -0.042732 1.191869 -2.024824 22 8 0 -2.087978 -2.094106 0.103331 23 8 0 -1.578864 2.357144 0.036675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2096842 0.8912077 0.6806787 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 822.9678560813 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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.010332 0.001748 -0.007778 Ang= -1.50 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) = -605.604799894 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0022 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 -0.000006585 -0.000426427 0.000592826 2 6 0.001039016 0.001147061 -0.000383095 3 1 -0.001637193 -0.000900174 0.001563865 4 1 0.000014219 -0.000042595 0.000424285 5 1 0.000180200 -0.000273589 0.000412632 6 1 -0.000395625 -0.000103993 -0.000951075 7 1 0.000038043 0.000125846 -0.000047006 8 1 0.000271291 -0.000092254 -0.000126865 9 1 0.000240254 0.000056786 -0.000265007 10 1 -0.000258379 -0.000073711 -0.000284860 11 6 0.001582830 -0.005609036 0.015711891 12 6 -0.000487446 -0.001025369 0.000476814 13 6 -0.001210985 0.000309394 0.001146121 14 6 0.002027993 0.004074543 0.016452750 15 6 -0.000338890 0.000520165 -0.002420561 16 6 -0.001129445 -0.004104975 -0.016042969 17 6 -0.000710677 0.006361844 -0.017025604 18 6 -0.000817411 0.000058314 0.002448440 19 8 0.000693853 0.000198944 -0.000534052 20 1 0.000261134 -0.000447561 -0.001270791 21 1 0.000067856 -0.000103928 0.000264115 22 8 0.000305023 0.000779493 -0.000263159 23 8 0.000270925 -0.000428779 0.000121307 ------------------------------------------------------------------- Cartesian Forces: Max 0.017025604 RMS 0.004188763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017575650 RMS 0.002329398 Search for a local minimum. Step number 22 out of a maximum of 135 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 20 21 22 DE= -6.41D-05 DEPred=-1.50D-04 R= 4.26D-01 Trust test= 4.26D-01 RLast= 3.17D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 ITU= 1 0 Eigenvalues --- 0.00179 0.01229 0.01500 0.01684 0.01890 Eigenvalues --- 0.02031 0.02133 0.02351 0.02443 0.02895 Eigenvalues --- 0.02934 0.03637 0.04279 0.04678 0.04937 Eigenvalues --- 0.05512 0.06109 0.06946 0.08150 0.09660 Eigenvalues --- 0.10070 0.11205 0.12559 0.13483 0.13824 Eigenvalues --- 0.14169 0.14779 0.15556 0.15721 0.17000 Eigenvalues --- 0.18342 0.20557 0.21541 0.22564 0.23918 Eigenvalues --- 0.25112 0.25313 0.29047 0.29745 0.30270 Eigenvalues --- 0.31122 0.31864 0.33733 0.34099 0.34309 Eigenvalues --- 0.34713 0.35056 0.35081 0.35155 0.35248 Eigenvalues --- 0.36106 0.41481 0.43248 0.44315 0.47553 Eigenvalues --- 0.51229 0.57947 0.64103 0.83639 1.05900 Eigenvalues --- 1.066091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 RFO step: Lambda=-1.23295923D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.59463 0.74080 -0.33544 Iteration 1 RMS(Cart)= 0.00979332 RMS(Int)= 0.00005647 Iteration 2 RMS(Cart)= 0.00005912 RMS(Int)= 0.00003703 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003703 Iteration 1 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94366 0.00037 0.00023 0.00048 0.00074 2.94441 R2 2.04074 -0.00115 -0.00318 0.00000 -0.00318 2.03756 R3 2.05039 -0.00039 -0.00037 -0.00031 -0.00068 2.04970 R4 2.88125 -0.00039 0.00203 -0.00222 -0.00020 2.88105 R5 2.05106 -0.00047 0.00041 -0.00088 -0.00047 2.05059 R6 2.04099 -0.00081 -0.00013 -0.00015 -0.00028 2.04071 R7 2.86833 0.00064 -0.00015 0.00179 0.00166 2.86999 R8 4.82505 -0.00217 -0.00694 -0.00678 -0.01372 4.81133 R9 2.02894 0.00011 -0.00018 0.00031 0.00013 2.02907 R10 2.02820 -0.00028 0.00007 -0.00034 -0.00027 2.02793 R11 2.02820 -0.00023 -0.00019 -0.00012 -0.00031 2.02789 R12 2.02928 0.00004 0.00000 -0.00003 -0.00003 2.02925 R13 2.63162 0.00068 -0.00072 0.00176 0.00103 2.63266 R14 4.15740 -0.01694 0.00000 0.00000 0.00000 4.15740 R15 2.60057 -0.00058 -0.00041 -0.00046 -0.00090 2.59968 R16 2.63375 0.00027 0.00034 0.00060 0.00092 2.63468 R17 4.15740 -0.01758 0.00000 0.00000 0.00000 4.15740 R18 2.79993 0.00026 -0.00197 0.00070 -0.00126 2.79867 R19 2.63733 0.00018 -0.00096 -0.00021 -0.00116 2.63617 R20 2.25194 -0.00067 -0.00014 0.00001 -0.00013 2.25181 R21 2.64205 0.00082 -0.00179 0.00080 -0.00099 2.64106 R22 2.01446 -0.00033 -0.00011 -0.00027 -0.00038 2.01408 R23 2.80282 -0.00034 -0.00023 -0.00014 -0.00038 2.80245 R24 2.01358 -0.00002 0.00048 -0.00023 0.00025 2.01383 R25 2.63800 -0.00058 -0.00049 -0.00025 -0.00075 2.63725 R26 2.25279 -0.00025 -0.00005 -0.00023 -0.00028 2.25251 A1 1.93608 0.00152 0.00218 0.00057 0.00273 1.93881 A2 1.89540 -0.00054 -0.00045 0.00144 0.00096 1.89635 A3 1.95978 0.00074 -0.00146 0.00142 0.00005 1.95983 A4 1.85811 0.00021 0.00153 -0.00248 -0.00094 1.85717 A5 1.95969 -0.00205 -0.00238 -0.00169 -0.00410 1.95558 A6 1.84863 0.00006 0.00073 0.00063 0.00133 1.84996 A7 1.90022 -0.00015 0.00234 -0.00046 0.00182 1.90204 A8 1.95019 0.00065 -0.00140 0.00019 -0.00125 1.94894 A9 1.95698 -0.00105 -0.00062 -0.00019 -0.00063 1.95635 A10 1.86108 -0.00034 0.00071 -0.00083 -0.00010 1.86098 A11 1.85639 0.00076 0.00052 -0.00093 -0.00046 1.85592 A12 1.93367 0.00016 -0.00129 0.00207 0.00073 1.93439 A13 1.82275 -0.00348 0.00912 -0.00207 0.00709 1.82984 A14 2.02244 -0.00034 0.00026 0.00029 0.00050 2.02294 A15 2.05954 0.00066 -0.00321 0.00237 -0.00074 2.05880 A16 2.08556 -0.00015 -0.00094 0.00146 0.00050 2.08606 A17 2.09721 -0.00012 0.00019 -0.00060 -0.00040 2.09681 A18 2.09534 -0.00006 0.00055 -0.00021 0.00033 2.09567 A19 2.06817 0.00023 -0.00085 0.00094 0.00010 2.06827 A20 2.09531 0.00032 -0.00079 0.00072 -0.00006 2.09525 A21 2.09264 0.00010 -0.00046 0.00032 -0.00014 2.09250 A22 2.07024 -0.00033 -0.00005 0.00005 0.00001 2.07025 A23 2.02100 0.00010 -0.00069 0.00061 -0.00009 2.02091 A24 2.06046 0.00048 0.00207 -0.00012 0.00199 2.06245 A25 2.08796 -0.00048 0.00144 -0.00143 0.00000 2.08796 A26 1.61143 -0.00116 -0.00416 0.00253 -0.00165 1.60978 A27 1.33139 0.00310 -0.00705 0.01929 0.01224 1.34363 A28 1.70188 -0.00138 0.00933 -0.01808 -0.00883 1.69305 A29 1.85995 0.00005 0.00060 0.00137 0.00196 1.86191 A30 2.28787 0.00097 -0.00096 -0.00010 -0.00115 2.28673 A31 2.13505 -0.00102 0.00036 -0.00130 -0.00084 2.13420 A32 1.88287 -0.00054 0.00038 -0.00136 -0.00100 1.88187 A33 2.06765 0.00043 0.00146 -0.00064 0.00075 2.06840 A34 2.17526 0.00011 0.00005 0.00296 0.00297 2.17824 A35 1.87188 0.00023 -0.00055 0.00105 0.00049 1.87236 A36 2.18718 -0.00034 -0.00033 -0.00194 -0.00229 2.18489 A37 2.07716 -0.00029 -0.00077 -0.00062 -0.00140 2.07576 A38 1.86815 0.00003 0.00031 -0.00013 0.00016 1.86832 A39 2.28531 0.00048 -0.00033 0.00085 0.00052 2.28583 A40 2.12941 -0.00052 0.00009 -0.00077 -0.00068 2.12873 A41 1.92999 0.00016 -0.00125 -0.00034 -0.00159 1.92839 D1 2.06221 0.00078 0.02358 -0.01056 0.01299 2.07520 D2 0.01122 0.00091 0.02207 -0.00937 0.01271 0.02394 D3 -2.17172 0.00099 0.02533 -0.01212 0.01320 -2.15852 D4 0.02599 -0.00002 0.02074 -0.00874 0.01200 0.03799 D5 -2.02499 0.00011 0.01923 -0.00754 0.01172 -2.01328 D6 2.07525 0.00020 0.02249 -0.01030 0.01221 2.08746 D7 -2.01232 -0.00018 0.02099 -0.01125 0.00973 -2.00260 D8 2.21987 -0.00005 0.01949 -0.01006 0.00945 2.22932 D9 0.03693 0.00004 0.02275 -0.01281 0.00994 0.04687 D10 1.54446 0.00035 0.01220 -0.01381 -0.00153 1.54293 D11 -2.67970 0.00064 0.01375 -0.01324 0.00053 -2.67917 D12 -0.66424 -0.00024 0.01429 -0.01484 -0.00056 -0.66480 D13 -3.02521 -0.00043 -0.00899 0.00472 -0.00428 -3.02949 D14 0.61167 -0.00050 -0.01513 0.00703 -0.00811 0.60356 D15 -0.82935 0.00055 -0.00913 0.00527 -0.00385 -0.83320 D16 2.80753 0.00049 -0.01527 0.00758 -0.00768 2.79985 D17 1.19184 -0.00022 -0.00809 0.00181 -0.00629 1.18555 D18 -1.45446 -0.00028 -0.01423 0.00412 -0.01012 -1.46458 D19 2.97459 0.00021 -0.01154 0.00447 -0.00704 2.96755 D20 -0.66671 0.00051 -0.01952 0.01311 -0.00639 -0.67310 D21 -1.23333 -0.00008 -0.00871 0.00322 -0.00547 -1.23880 D22 1.40855 0.00021 -0.01669 0.01186 -0.00481 1.40374 D23 0.78258 0.00002 -0.00824 0.00277 -0.00548 0.77710 D24 -2.85872 0.00032 -0.01622 0.01140 -0.00482 -2.86355 D25 -0.04282 -0.00161 -0.01857 0.02007 0.00147 -0.04135 D26 -1.90140 -0.00185 -0.02028 0.01985 -0.00058 -1.90198 D27 2.26054 -0.00110 -0.01908 0.01738 -0.00153 2.25902 D28 -2.68759 -0.00006 0.00438 -0.00463 -0.00023 -2.68781 D29 0.67991 -0.00032 0.00485 -0.00526 -0.00036 0.67955 D30 -0.06419 0.00020 -0.00357 0.00400 0.00043 -0.06376 D31 -2.97988 -0.00006 -0.00310 0.00336 0.00030 -2.97958 D32 0.00276 0.00017 -0.00120 0.00272 0.00153 0.00428 D33 -2.90031 -0.00028 0.00489 -0.00247 0.00245 -2.89785 D34 2.91869 0.00043 -0.00172 0.00330 0.00157 2.92026 D35 0.01563 -0.00002 0.00438 -0.00188 0.00249 0.01812 D36 2.69980 0.00020 0.00633 -0.00406 0.00226 2.70205 D37 0.07294 -0.00004 0.00053 -0.00227 -0.00173 0.07122 D38 -0.67995 0.00068 0.00021 0.00117 0.00134 -0.67861 D39 2.97638 0.00043 -0.00559 0.00296 -0.00264 2.97374 D40 -1.46496 -0.00272 0.00720 -0.01328 -0.00610 -1.47106 D41 2.22335 -0.00274 0.00448 -0.01577 -0.01129 2.21206 D42 -0.13190 0.00017 -0.00143 0.00756 0.00613 -0.12577 D43 -2.72677 0.00015 -0.00415 0.00506 0.00093 -2.72584 D44 3.03687 -0.00003 -0.00127 0.00881 0.00751 3.04438 D45 0.44199 -0.00006 -0.00399 0.00631 0.00232 0.44431 D46 1.69073 0.00025 -0.00311 0.00611 0.00300 1.69373 D47 0.14892 0.00056 0.00366 -0.00214 0.00152 0.15044 D48 -3.01691 0.00078 0.00349 -0.00323 0.00027 -3.01664 D49 0.06643 -0.00072 -0.00132 -0.00967 -0.01098 0.05545 D50 -2.50603 0.00003 0.00188 -0.00701 -0.00513 -2.51116 D51 2.61912 -0.00058 0.00213 -0.00853 -0.00638 2.61274 D52 0.04666 0.00017 0.00533 -0.00587 -0.00053 0.04613 D53 0.02231 0.00103 0.00355 0.00834 0.01189 0.03420 D54 3.13666 0.00029 0.00557 0.00655 0.01212 -3.13441 D55 2.63703 0.00030 0.00074 0.00532 0.00608 2.64311 D56 -0.53181 -0.00044 0.00276 0.00353 0.00630 -0.52550 D57 -0.10917 -0.00097 -0.00444 -0.00359 -0.00804 -0.11721 D58 3.05669 -0.00033 -0.00623 -0.00203 -0.00826 3.04843 Item Value Threshold Converged? Maximum Force 0.002706 0.000450 NO RMS Force 0.000731 0.000300 NO Maximum Displacement 0.071103 0.001800 NO RMS Displacement 0.009788 0.001200 NO Predicted change in Energy=-1.131576D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.326680 -0.792011 -0.473763 2 6 0 1.268565 0.764948 -0.458933 3 1 0 2.198407 -1.152639 0.048367 4 1 0 1.424994 -1.125726 -1.501111 5 1 0 1.301777 1.129083 -1.480598 6 1 0 2.121177 1.190926 0.048785 7 1 0 -0.068007 2.337732 0.331199 8 1 0 -2.147453 1.105643 -0.135906 9 1 0 -2.077995 -1.342113 -0.236219 10 1 0 0.060307 -2.491097 0.167667 11 6 0 -0.028968 1.282416 0.137045 12 6 0 -1.203873 0.595045 -0.159544 13 6 0 -1.164761 -0.779024 -0.213622 14 6 0 0.042585 -1.423652 0.052070 15 6 0 1.460056 -1.374089 2.474918 16 6 0 0.110519 -0.843931 2.173227 17 6 0 0.183005 0.551497 2.201222 18 6 0 1.600129 0.914148 2.445161 19 8 0 2.322617 -0.278214 2.507736 20 1 0 -0.738677 -1.415061 2.470915 21 1 0 -0.583857 1.199165 2.559146 22 8 0 1.842510 -2.490230 2.641899 23 8 0 2.127217 1.977808 2.552916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558113 0.000000 3 H 1.078230 2.190685 0.000000 4 H 1.084655 2.164544 1.731985 0.000000 5 H 2.169087 1.085125 2.889279 2.258266 0.000000 6 H 2.199164 1.079899 2.344838 2.872929 1.736161 7 H 3.519716 2.210064 4.171249 4.193084 2.572888 8 H 3.973013 3.448130 4.901050 4.427772 3.702153 9 H 3.456999 3.960905 4.290046 3.730644 4.367853 10 H 2.214052 3.529071 2.525306 2.551750 4.166980 11 C 2.552276 1.518735 3.301296 3.255259 2.100278 12 C 2.902818 2.496288 3.830553 3.416401 2.882475 13 C 2.505019 2.892249 3.393984 2.912845 3.365994 14 C 1.524589 2.560102 2.172793 2.100520 3.232815 15 C 3.008542 3.635882 2.546047 3.983933 4.683699 16 C 2.913469 3.295123 2.994931 3.912546 4.319991 17 C 3.204457 2.881046 3.405982 4.250045 3.891151 18 C 3.392030 2.926766 3.220896 4.445764 3.942943 19 O 3.185155 3.316676 2.613148 4.194622 4.350794 20 H 3.650345 4.167190 3.816290 4.532348 5.123532 21 H 4.100422 3.567746 4.424476 5.091786 4.458706 22 O 3.585718 4.532191 2.939765 4.381863 5.512422 23 O 4.180136 3.358504 4.009680 5.153656 4.203679 6 7 8 9 10 6 H 0.000000 7 H 2.487458 0.000000 8 H 4.273475 2.461773 0.000000 9 H 4.912286 4.231226 2.450795 0.000000 10 H 4.221210 4.833301 4.231181 2.460817 0.000000 11 C 2.153900 1.073737 2.143298 3.350520 3.774693 12 C 3.384440 2.137283 1.073132 2.126628 3.351043 13 C 3.840176 3.348712 2.126897 1.073114 2.139478 14 C 3.340146 3.773348 3.350960 2.141639 1.073832 15 C 3.592006 4.550618 5.097018 4.457476 2.920687 16 C 3.563236 3.680750 3.772449 3.292903 2.595756 17 C 2.966204 2.598196 3.346682 3.826094 3.661664 18 C 2.467938 3.045998 4.554443 5.080267 4.376497 19 O 2.871479 4.158794 5.374516 5.294011 3.935838 20 H 4.564718 4.371686 3.890259 3.021204 2.664805 21 H 3.690419 2.554639 3.117191 4.062586 4.444339 22 O 4.511408 5.683188 6.047008 4.997209 3.049274 23 O 2.624860 3.143974 5.124766 6.040277 5.471073 11 12 13 14 15 11 C 0.000000 12 C 1.393142 0.000000 13 C 2.379607 1.375689 0.000000 14 C 2.708348 2.381927 1.394210 0.000000 15 C 3.839253 4.232540 3.804210 2.807468 0.000000 16 C 2.947346 3.039753 2.706954 2.200000 1.480991 17 C 2.200000 2.738346 3.068914 2.922292 2.326726 18 C 2.849031 3.840409 4.192920 3.690276 2.292713 19 O 3.685878 4.507005 4.451787 3.541309 1.395002 20 H 3.636897 3.343090 2.791564 2.541901 2.199118 21 H 2.486243 2.853183 3.455275 3.681987 3.287295 22 O 4.899957 5.162117 4.486190 3.329344 1.191605 23 O 3.311968 4.512829 5.107933 4.708487 3.418538 16 17 18 19 20 16 C 0.000000 17 C 1.397591 0.000000 18 C 2.320287 1.482991 0.000000 19 O 2.307664 2.315234 1.395575 0.000000 20 H 1.065805 2.188512 3.300892 3.265776 0.000000 21 H 2.192107 1.065674 2.205453 3.260810 2.620292 22 O 2.435107 3.492887 3.418661 2.267491 2.801383 23 O 3.489047 2.436803 1.191976 2.264919 4.442030 21 22 23 21 H 0.000000 22 O 4.416530 0.000000 23 O 2.820682 4.477984 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.892700 -0.643246 1.521403 2 6 0 1.097133 0.891851 1.349943 3 1 0 -0.093232 -0.863584 1.898191 4 1 0 1.593287 -1.005492 2.266005 5 1 0 1.914190 1.212501 1.987985 6 1 0 0.225217 1.447468 1.661770 7 1 0 1.488377 2.308834 -0.300352 8 1 0 2.992158 0.795896 -1.529167 9 1 0 2.744221 -1.623703 -1.228400 10 1 0 0.977878 -2.464098 0.264714 11 6 0 1.493360 1.260297 -0.069145 12 6 0 2.369460 0.412742 -0.743640 13 6 0 2.228465 -0.945409 -0.576107 14 6 0 1.202305 -1.414204 0.243068 15 6 0 -1.552602 -1.074280 -0.177430 16 6 0 -0.423950 -0.739047 -1.075817 17 6 0 -0.329014 0.653744 -1.142012 18 6 0 -1.351100 1.209123 -0.222144 19 8 0 -1.983418 0.125512 0.389075 20 1 0 -0.197982 -1.403014 -1.878330 21 1 0 -0.059720 1.210314 -2.009981 22 8 0 -2.047644 -2.122403 0.098784 23 8 0 -1.637055 2.336323 0.039497 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2090219 0.8881610 0.6790148 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 822.4402594174 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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.003776 -0.001072 -0.007609 Ang= -0.98 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) = -605.604927720 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0022 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 -0.001082293 -0.000190202 0.000265138 2 6 0.000584857 0.000866504 0.000559346 3 1 -0.000392056 -0.000923798 0.002076724 4 1 -0.000065377 0.000007949 0.000086968 5 1 0.000152478 -0.000397948 0.000225955 6 1 -0.000179107 -0.000027697 -0.000293700 7 1 -0.000046484 0.000098007 -0.000309261 8 1 0.000167476 -0.000051876 -0.000157814 9 1 0.000137525 -0.000032682 -0.000251608 10 1 -0.000226897 -0.000076966 -0.000235700 11 6 0.001594340 -0.005540634 0.015732348 12 6 0.000025368 -0.000195760 0.000359311 13 6 -0.000622588 -0.000109727 0.001066349 14 6 0.001618118 0.004798409 0.016322074 15 6 -0.000028939 -0.000348020 -0.002261382 16 6 -0.000911355 -0.004835959 -0.016044412 17 6 -0.001864610 0.006432653 -0.016878085 18 6 -0.000258053 0.000626905 0.000863513 19 8 0.000392277 0.000139600 -0.000360883 20 1 0.000263063 -0.000278264 -0.000816935 21 1 0.000229522 -0.000075362 0.000295597 22 8 0.000408176 0.000304613 -0.000151343 23 8 0.000104560 -0.000189745 -0.000092201 ------------------------------------------------------------------- Cartesian Forces: Max 0.016878085 RMS 0.004174873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017152162 RMS 0.002218461 Search for a local minimum. Step number 23 out of a maximum of 135 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 20 21 22 23 DE= -1.28D-04 DEPred=-1.13D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.72D-02 DXNew= 5.0454D+00 1.7169D-01 Trust test= 1.13D+00 RLast= 5.72D-02 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 1 1 0 Eigenvalues --- 0.00162 0.01304 0.01510 0.01670 0.01840 Eigenvalues --- 0.02053 0.02113 0.02367 0.02437 0.02904 Eigenvalues --- 0.02953 0.03605 0.03699 0.04580 0.04980 Eigenvalues --- 0.05512 0.06144 0.06905 0.07280 0.09641 Eigenvalues --- 0.10073 0.11466 0.12683 0.13419 0.13922 Eigenvalues --- 0.14129 0.14828 0.15591 0.15699 0.17760 Eigenvalues --- 0.18363 0.20232 0.21559 0.22648 0.24054 Eigenvalues --- 0.25102 0.25327 0.28771 0.29733 0.30344 Eigenvalues --- 0.31155 0.31879 0.33602 0.34085 0.34294 Eigenvalues --- 0.34604 0.35056 0.35074 0.35148 0.35195 Eigenvalues --- 0.35996 0.41808 0.43010 0.44314 0.46984 Eigenvalues --- 0.51209 0.59041 0.64084 0.87673 1.05901 Eigenvalues --- 1.064991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 RFO step: Lambda=-5.70484793D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.09810 -0.61345 -0.54273 0.05808 Iteration 1 RMS(Cart)= 0.03307849 RMS(Int)= 0.00046778 Iteration 2 RMS(Cart)= 0.00072321 RMS(Int)= 0.00019666 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00019666 Iteration 1 RMS(Cart)= 0.00003054 RMS(Int)= 0.00000303 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94441 0.00036 0.00018 0.00155 0.00162 2.94603 R2 2.03756 -0.00016 0.00021 -0.00093 -0.00086 2.03670 R3 2.04970 -0.00009 -0.00011 0.00000 -0.00010 2.04960 R4 2.88105 -0.00052 -0.00166 -0.00248 -0.00416 2.87689 R5 2.05059 -0.00034 -0.00057 0.00009 -0.00048 2.05011 R6 2.04071 -0.00029 0.00015 -0.00045 -0.00030 2.04042 R7 2.86999 0.00001 0.00204 -0.00009 0.00198 2.87198 R8 4.81133 -0.00292 0.00152 -0.01865 -0.01735 4.79398 R9 2.02907 0.00004 0.00007 -0.00016 -0.00008 2.02898 R10 2.02793 -0.00018 -0.00010 -0.00013 -0.00024 2.02769 R11 2.02789 -0.00009 0.00005 -0.00033 -0.00028 2.02762 R12 2.02925 0.00005 -0.00019 0.00017 -0.00001 2.02923 R13 2.63266 0.00011 0.00278 -0.00140 0.00143 2.63409 R14 4.15740 -0.01715 0.00000 0.00000 0.00000 4.15740 R15 2.59968 0.00006 -0.00141 0.00042 -0.00094 2.59873 R16 2.63468 0.00007 0.00164 -0.00074 0.00088 2.63555 R17 4.15740 -0.01712 0.00000 0.00000 0.00000 4.15740 R18 2.79867 0.00022 0.00070 -0.00078 0.00004 2.79871 R19 2.63617 0.00045 -0.00123 0.00000 -0.00114 2.63503 R20 2.25181 -0.00018 0.00029 -0.00003 0.00026 2.25207 R21 2.64106 0.00082 0.00143 -0.00156 -0.00012 2.64095 R22 2.01408 -0.00029 0.00036 -0.00105 -0.00069 2.01339 R23 2.80245 0.00014 -0.00098 -0.00055 -0.00162 2.80083 R24 2.01383 -0.00011 -0.00029 0.00038 0.00009 2.01392 R25 2.63725 0.00032 -0.00051 -0.00021 -0.00072 2.63654 R26 2.25251 -0.00013 -0.00020 -0.00006 -0.00026 2.25225 A1 1.93881 0.00026 0.00240 0.00098 0.00338 1.94219 A2 1.89635 -0.00033 0.00049 -0.00075 -0.00012 1.89624 A3 1.95983 0.00026 0.00074 -0.00081 -0.00035 1.95948 A4 1.85717 0.00020 -0.00277 0.00036 -0.00234 1.85483 A5 1.95558 -0.00063 -0.00167 -0.00030 -0.00194 1.95364 A6 1.84996 0.00023 0.00058 0.00053 0.00118 1.85114 A7 1.90204 -0.00048 0.00042 -0.00240 -0.00186 1.90018 A8 1.94894 0.00039 -0.00038 0.00123 0.00095 1.94989 A9 1.95635 -0.00021 0.00036 0.00108 0.00104 1.95738 A10 1.86098 -0.00005 -0.00087 -0.00047 -0.00139 1.85958 A11 1.85592 0.00031 -0.00138 0.00084 -0.00038 1.85555 A12 1.93439 0.00003 0.00172 -0.00045 0.00136 1.93576 A13 1.82984 -0.00298 -0.00688 -0.00227 -0.01036 1.81948 A14 2.02294 -0.00009 0.00006 -0.00181 -0.00167 2.02127 A15 2.05880 0.00019 0.00132 0.00085 0.00201 2.06081 A16 2.08606 -0.00003 0.00113 -0.00275 -0.00157 2.08449 A17 2.09681 -0.00010 -0.00079 -0.00119 -0.00195 2.09486 A18 2.09567 -0.00002 0.00024 0.00072 0.00099 2.09666 A19 2.06827 0.00016 0.00027 0.00074 0.00095 2.06922 A20 2.09525 0.00019 0.00018 0.00039 0.00063 2.09588 A21 2.09250 0.00001 0.00048 0.00070 0.00123 2.09372 A22 2.07025 -0.00010 -0.00008 -0.00018 -0.00041 2.06984 A23 2.02091 0.00013 0.00089 0.00003 0.00097 2.02188 A24 2.06245 0.00020 -0.00226 0.00148 -0.00094 2.06151 A25 2.08796 -0.00029 -0.00036 -0.00021 -0.00050 2.08746 A26 1.60978 -0.00070 0.00462 0.00670 0.01108 1.62086 A27 1.34363 0.00089 0.03425 0.01842 0.05258 1.39621 A28 1.69305 -0.00032 -0.03191 -0.01684 -0.04870 1.64435 A29 1.86191 -0.00009 0.00209 0.00016 0.00192 1.86382 A30 2.28673 0.00032 -0.00117 0.00010 -0.00130 2.28542 A31 2.13420 -0.00024 -0.00097 -0.00015 -0.00055 2.13365 A32 1.88187 -0.00005 -0.00229 0.00019 -0.00203 1.87984 A33 2.06840 -0.00007 -0.00160 0.00153 -0.00014 2.06826 A34 2.17824 0.00020 0.00107 0.00256 0.00358 2.18182 A35 1.87236 0.00003 0.00164 0.00067 0.00216 1.87452 A36 2.18489 -0.00001 -0.00181 0.00071 -0.00108 2.18381 A37 2.07576 -0.00016 0.00076 -0.00147 -0.00064 2.07512 A38 1.86832 -0.00007 -0.00033 -0.00056 -0.00097 1.86735 A39 2.28583 0.00021 0.00065 -0.00007 0.00062 2.28645 A40 2.12873 -0.00015 -0.00030 0.00059 0.00033 2.12906 A41 1.92839 0.00014 -0.00012 -0.00020 -0.00018 1.92822 D1 2.07520 0.00021 -0.01845 -0.01173 -0.03002 2.04519 D2 0.02394 0.00034 -0.01741 -0.01038 -0.02770 -0.00377 D3 -2.15852 0.00016 -0.01966 -0.01157 -0.03105 -2.18956 D4 0.03799 0.00001 -0.01675 -0.01228 -0.02904 0.00895 D5 -2.01328 0.00014 -0.01571 -0.01093 -0.02672 -2.04000 D6 2.08746 -0.00004 -0.01796 -0.01212 -0.03007 2.05739 D7 -2.00260 -0.00022 -0.01820 -0.01198 -0.03020 -2.03279 D8 2.22932 -0.00009 -0.01716 -0.01064 -0.02789 2.20144 D9 0.04687 -0.00027 -0.01941 -0.01182 -0.03123 0.01564 D10 1.54293 0.00072 -0.02404 -0.01589 -0.04026 1.50267 D11 -2.67917 0.00058 -0.02380 -0.01604 -0.03998 -2.71914 D12 -0.66480 0.00065 -0.02561 -0.01535 -0.04094 -0.70575 D13 -3.02949 -0.00014 0.01193 0.00852 0.02052 -3.00897 D14 0.60356 -0.00015 0.01564 0.00594 0.02160 0.62516 D15 -0.83320 -0.00008 0.01440 0.00895 0.02323 -0.80997 D16 2.79985 -0.00009 0.01810 0.00638 0.02431 2.82416 D17 1.18555 -0.00003 0.01058 0.00954 0.02012 1.20568 D18 -1.46458 -0.00003 0.01428 0.00697 0.02121 -1.44338 D19 2.96755 0.00044 0.00867 0.01789 0.02653 2.99408 D20 -0.67310 0.00056 0.01396 0.00968 0.02359 -0.64951 D21 -1.23880 -0.00007 0.00852 0.01611 0.02461 -1.21419 D22 1.40374 0.00005 0.01381 0.00789 0.02167 1.42541 D23 0.77710 0.00006 0.00758 0.01581 0.02344 0.80054 D24 -2.86355 0.00019 0.01288 0.00759 0.02050 -2.84305 D25 -0.04135 0.00029 0.03506 0.02196 0.05736 0.01602 D26 -1.90198 0.00024 0.03551 0.02386 0.05836 -1.84362 D27 2.25902 0.00042 0.02930 0.02067 0.05078 2.30980 D28 -2.68781 -0.00008 -0.00248 0.00285 0.00037 -2.68744 D29 0.67955 -0.00029 -0.00109 0.00142 0.00030 0.67984 D30 -0.06376 0.00003 0.00270 -0.00534 -0.00266 -0.06641 D31 -2.97958 -0.00017 0.00408 -0.00677 -0.00273 -2.98231 D32 0.00428 0.00005 -0.00007 -0.00633 -0.00641 -0.00213 D33 -2.89785 -0.00039 -0.00279 -0.01063 -0.01342 -2.91128 D34 2.92026 0.00024 -0.00159 -0.00515 -0.00673 2.91353 D35 0.01812 -0.00020 -0.00431 -0.00946 -0.01374 0.00438 D36 2.70205 -0.00001 -0.00572 0.00102 -0.00466 2.69739 D37 0.07122 -0.00014 -0.00219 -0.00176 -0.00395 0.06726 D38 -0.67861 0.00046 -0.00305 0.00527 0.00226 -0.67635 D39 2.97374 0.00033 0.00048 0.00250 0.00297 2.97671 D40 -1.47106 -0.00079 -0.02644 -0.01505 -0.04139 -1.51245 D41 2.21206 -0.00098 -0.02226 -0.02256 -0.04477 2.16729 D42 -0.12577 -0.00007 0.01065 0.00617 0.01679 -0.10898 D43 -2.72584 -0.00026 0.01482 -0.00133 0.01342 -2.71242 D44 3.04438 0.00020 0.01261 0.00153 0.01421 3.05859 D45 0.44431 0.00001 0.01679 -0.00597 0.01083 0.45515 D46 1.69373 -0.00016 0.01051 0.01189 0.02201 1.71574 D47 0.15044 0.00030 -0.00452 -0.00088 -0.00536 0.14508 D48 -3.01664 0.00007 -0.00628 0.00326 -0.00307 -3.01971 D49 0.05545 -0.00014 -0.01219 -0.00872 -0.02093 0.03452 D50 -2.51116 0.00016 -0.01360 -0.00806 -0.02164 -2.53280 D51 2.61274 -0.00005 -0.01782 -0.00109 -0.01891 2.59383 D52 0.04613 0.00025 -0.01924 -0.00043 -0.01962 0.02651 D53 0.03420 0.00032 0.00936 0.00825 0.01772 0.05192 D54 -3.13441 -0.00002 0.01024 0.00665 0.01690 -3.11751 D55 2.64311 0.00009 0.00963 0.00842 0.01813 2.66123 D56 -0.52550 -0.00024 0.01051 0.00682 0.01731 -0.50820 D57 -0.11721 -0.00039 -0.00265 -0.00439 -0.00714 -0.12435 D58 3.04843 -0.00009 -0.00345 -0.00295 -0.00642 3.04201 Item Value Threshold Converged? Maximum Force 0.002113 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.105874 0.001800 NO RMS Displacement 0.033192 0.001200 NO Predicted change in Energy=-9.212346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.312349 -0.815608 -0.484553 2 6 0 1.283684 0.742616 -0.445751 3 1 0 2.183600 -1.203411 0.017570 4 1 0 1.389659 -1.135392 -1.518051 5 1 0 1.338916 1.120002 -1.461368 6 1 0 2.137422 1.145039 0.078680 7 1 0 -0.041546 2.334632 0.324143 8 1 0 -2.131659 1.127401 -0.146825 9 1 0 -2.095033 -1.322626 -0.228496 10 1 0 0.031543 -2.497075 0.169893 11 6 0 -0.013352 1.277485 0.138506 12 6 0 -1.195604 0.603084 -0.162197 13 6 0 -1.174839 -0.771149 -0.209114 14 6 0 0.026584 -1.429823 0.051362 15 6 0 1.488250 -1.347512 2.453018 16 6 0 0.123682 -0.846094 2.170284 17 6 0 0.167867 0.550257 2.206911 18 6 0 1.573461 0.942632 2.465892 19 8 0 2.324196 -0.232700 2.505360 20 1 0 -0.708509 -1.439417 2.471265 21 1 0 -0.616031 1.179433 2.561029 22 8 0 1.898536 -2.457267 2.595719 23 8 0 2.073776 2.016114 2.599300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558971 0.000000 3 H 1.077774 2.193522 0.000000 4 H 1.084599 2.165172 1.730059 0.000000 5 H 2.168284 1.084872 2.880797 2.256676 0.000000 6 H 2.200481 1.079741 2.349699 2.882545 1.734931 7 H 3.522930 2.209861 4.190825 4.181279 2.563016 8 H 3.968694 3.449925 4.907256 4.404562 3.711195 9 H 3.454401 3.965874 4.287361 3.720361 4.390719 10 H 2.212712 3.527389 2.515575 2.558870 4.177736 11 C 2.554746 1.519784 3.316032 3.245705 2.100721 12 C 2.899384 2.499348 3.835982 3.397679 2.894623 13 C 2.502788 2.896863 3.393722 2.902178 3.385787 14 C 1.522385 2.558694 2.169129 2.099457 3.242248 15 C 2.990516 3.579573 2.536864 3.977953 4.629616 16 C 2.908955 3.273109 3.000852 3.910270 4.304790 17 C 3.227910 2.884210 3.454235 4.267262 3.892587 18 C 3.444520 2.932856 3.312408 4.497085 3.938254 19 O 3.209860 3.277647 2.674163 4.228008 4.305289 20 H 3.634538 4.151997 3.800080 4.517674 5.119392 21 H 4.120001 3.583357 4.470465 5.100990 4.472697 22 O 3.539313 4.457335 2.881018 4.350795 5.437828 23 O 4.255417 3.393874 4.128284 5.229970 4.222802 6 7 8 9 10 6 H 0.000000 7 H 2.494652 0.000000 8 H 4.275069 2.459225 0.000000 9 H 4.908911 4.230574 2.451661 0.000000 10 H 4.208092 4.834721 4.232797 2.461782 0.000000 11 C 2.155679 1.073692 2.142699 3.350920 3.774958 12 C 3.385380 2.136969 1.073006 2.126435 3.350695 13 C 3.837405 3.348820 2.126941 1.072968 2.139584 14 C 3.329610 3.774941 3.352117 2.142679 1.073825 15 C 3.503101 4.520020 5.097854 4.475607 2.942134 16 C 3.520592 3.681380 3.788171 3.302110 2.595341 17 C 2.960115 2.602435 3.340807 3.815706 3.668004 18 C 2.461261 3.022086 4.537438 5.084189 4.413695 19 O 2.796753 4.116509 5.360840 5.309567 3.979706 20 H 4.528046 4.392997 3.932976 3.037235 2.638679 21 H 3.707390 2.582281 3.103596 4.028548 4.433237 22 O 4.401041 5.646793 6.050938 5.021175 3.061353 23 O 2.667648 3.122880 5.100656 6.043392 5.517392 11 12 13 14 15 11 C 0.000000 12 C 1.393900 0.000000 13 C 2.380503 1.375191 0.000000 14 C 2.709005 2.381610 1.394674 0.000000 15 C 3.808200 4.224600 3.809355 2.812684 0.000000 16 C 2.942191 3.046490 2.711699 2.200000 1.481015 17 C 2.200000 2.733956 3.063682 2.930370 2.324975 18 C 2.836693 3.832736 4.200697 3.721737 2.291765 19 O 3.653326 4.494818 4.461115 3.568506 1.394400 20 H 3.647816 3.368114 2.801513 2.529107 2.198757 21 H 2.498289 2.843245 3.433763 3.676901 3.290155 22 O 4.862261 5.152237 4.489511 3.321685 1.191743 23 O 3.310163 4.506813 5.119524 4.749470 3.417342 16 17 18 19 20 16 C 0.000000 17 C 1.397529 0.000000 18 C 2.321375 1.482135 0.000000 19 O 2.308850 2.313406 1.395194 0.000000 20 H 1.065441 2.190141 3.298723 3.264143 0.000000 21 H 2.191487 1.065720 2.204314 3.262231 2.622019 22 O 2.434539 3.491644 3.417871 2.266726 2.801462 23 O 3.489864 2.436226 1.191838 2.264664 4.438265 21 22 23 21 H 0.000000 22 O 4.421519 0.000000 23 O 2.817190 4.476814 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930262 -0.700866 1.494545 2 6 0 1.040580 0.850637 1.389395 3 1 0 -0.033229 -0.999662 1.874025 4 1 0 1.662418 -1.052661 2.213255 5 1 0 1.827440 1.192298 2.053523 6 1 0 0.132836 1.338526 1.711586 7 1 0 1.389866 2.361768 -0.184762 8 1 0 2.961181 0.977063 -1.473696 9 1 0 2.809078 -1.463846 -1.302024 10 1 0 1.084058 -2.451631 0.150200 11 6 0 1.433737 1.303809 -0.006960 12 6 0 2.349936 0.527685 -0.714893 13 6 0 2.265346 -0.841459 -0.617736 14 6 0 1.263575 -1.393348 0.180381 15 6 0 -1.510243 -1.105212 -0.185822 16 6 0 -0.402089 -0.723638 -1.091252 17 6 0 -0.348116 0.672248 -1.132186 18 6 0 -1.392863 1.183378 -0.213505 19 8 0 -1.982913 0.072998 0.391029 20 1 0 -0.166022 -1.368616 -1.905769 21 1 0 -0.087189 1.250920 -1.988232 22 8 0 -1.963927 -2.173079 0.086356 23 8 0 -1.723308 2.297136 0.052627 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2075569 0.8895067 0.6797285 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 822.5488946946 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= 2.88D-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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999765 -0.014146 0.000354 -0.016426 Ang= -2.48 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) = -605.605088240 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0022 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 -0.000783424 0.000631178 -0.000173727 2 6 0.000341288 0.000503343 0.000838008 3 1 0.000133959 -0.000889180 0.002379051 4 1 -0.000216793 0.000058068 -0.000084706 5 1 0.000073832 -0.000291209 0.000122775 6 1 -0.000011410 -0.000119730 -0.000192134 7 1 0.000057276 0.000116845 0.000122781 8 1 0.000025051 -0.000108412 0.000040197 9 1 0.000077226 -0.000092236 -0.000213302 10 1 -0.000180498 -0.000065834 -0.000236687 11 6 0.001101671 -0.005974240 0.015258931 12 6 0.000221379 0.000315147 0.000496642 13 6 0.000227296 -0.000433954 0.000575981 14 6 0.000749662 0.004879416 0.016799354 15 6 -0.000070215 -0.000907778 -0.001418386 16 6 -0.000820892 -0.005099041 -0.016470033 17 6 -0.002123145 0.006496420 -0.017036650 18 6 -0.000005621 0.000733370 0.000560173 19 8 0.000451736 0.000112876 -0.000579676 20 1 -0.000059554 -0.000115571 -0.000440461 21 1 0.000264701 -0.000007659 0.000080647 22 8 0.000456373 0.000313610 -0.000304198 23 8 0.000090102 -0.000055428 -0.000124582 ------------------------------------------------------------------- Cartesian Forces: Max 0.017036650 RMS 0.004215474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017718125 RMS 0.002230781 Search for a local minimum. Step number 24 out of a maximum of 135 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 21 22 23 24 DE= -1.61D-04 DEPred=-9.21D-05 R= 1.74D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 5.0454D+00 6.1775D-01 Trust test= 1.74D+00 RLast= 2.06D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 1 1 0 Eigenvalues --- 0.00122 0.01005 0.01494 0.01722 0.01819 Eigenvalues --- 0.02046 0.02086 0.02374 0.02449 0.02776 Eigenvalues --- 0.02964 0.03249 0.03737 0.04687 0.04977 Eigenvalues --- 0.05515 0.06096 0.06724 0.07066 0.09634 Eigenvalues --- 0.10127 0.11325 0.12907 0.13080 0.13684 Eigenvalues --- 0.14135 0.14654 0.15579 0.15709 0.17523 Eigenvalues --- 0.18515 0.20346 0.21490 0.22738 0.23997 Eigenvalues --- 0.25073 0.25327 0.28999 0.29761 0.30344 Eigenvalues --- 0.31094 0.31876 0.33488 0.34076 0.34331 Eigenvalues --- 0.34581 0.35061 0.35072 0.35143 0.35189 Eigenvalues --- 0.35949 0.41962 0.42842 0.44386 0.47270 Eigenvalues --- 0.51217 0.59758 0.64190 0.89403 1.05914 Eigenvalues --- 1.064881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-5.62470511D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.76959 0.50587 -0.60100 -1.02607 0.35161 Iteration 1 RMS(Cart)= 0.05288327 RMS(Int)= 0.00124957 Iteration 2 RMS(Cart)= 0.00176646 RMS(Int)= 0.00061850 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00061850 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061850 Iteration 1 RMS(Cart)= 0.00012065 RMS(Int)= 0.00001571 Iteration 2 RMS(Cart)= 0.00001083 RMS(Int)= 0.00001645 Iteration 3 RMS(Cart)= 0.00000147 RMS(Int)= 0.00001665 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94603 0.00002 0.00160 -0.00078 0.00047 2.94650 R2 2.03670 0.00048 0.00051 0.00150 0.00159 2.03829 R3 2.04960 0.00005 -0.00021 0.00042 0.00021 2.04980 R4 2.87689 -0.00001 -0.00624 0.00088 -0.00543 2.87146 R5 2.05011 -0.00021 -0.00139 0.00068 -0.00071 2.04940 R6 2.04042 -0.00015 -0.00019 -0.00026 -0.00044 2.03997 R7 2.87198 -0.00015 0.00391 -0.00092 0.00309 2.87507 R8 4.79398 -0.00286 -0.01431 -0.03522 -0.05015 4.74383 R9 2.02898 0.00013 0.00023 0.00005 0.00028 2.02926 R10 2.02769 -0.00007 -0.00047 0.00033 -0.00014 2.02754 R11 2.02762 -0.00001 -0.00019 0.00005 -0.00014 2.02747 R12 2.02923 0.00004 -0.00014 0.00021 0.00007 2.02930 R13 2.63409 -0.00026 0.00408 -0.00187 0.00237 2.63646 R14 4.15740 -0.01772 0.00000 0.00000 0.00000 4.15740 R15 2.59873 0.00027 -0.00173 0.00117 -0.00045 2.59828 R16 2.63555 -0.00048 0.00191 -0.00181 0.00005 2.63560 R17 4.15740 -0.01683 0.00000 0.00000 0.00000 4.15740 R18 2.79871 0.00038 0.00154 0.00014 0.00204 2.80075 R19 2.63503 0.00057 -0.00142 0.00043 -0.00070 2.63433 R20 2.25207 -0.00017 0.00043 -0.00009 0.00033 2.25240 R21 2.64095 0.00085 0.00185 -0.00073 0.00116 2.64210 R22 2.01339 -0.00001 -0.00044 0.00052 0.00008 2.01347 R23 2.80083 0.00040 -0.00185 0.00032 -0.00177 2.79906 R24 2.01392 -0.00017 -0.00041 0.00028 -0.00013 2.01379 R25 2.63654 0.00050 -0.00086 0.00086 0.00004 2.63658 R26 2.25225 -0.00003 -0.00044 0.00011 -0.00033 2.25191 A1 1.94219 0.00015 0.00367 0.00083 0.00432 1.94651 A2 1.89624 -0.00030 0.00121 -0.00233 -0.00058 1.89566 A3 1.95948 0.00013 0.00158 -0.00059 0.00028 1.95976 A4 1.85483 0.00025 -0.00549 0.00527 0.00005 1.85487 A5 1.95364 -0.00047 -0.00277 -0.00348 -0.00613 1.94751 A6 1.85114 0.00026 0.00138 0.00064 0.00207 1.85321 A7 1.90018 -0.00033 -0.00226 -0.00114 -0.00304 1.89714 A8 1.94989 0.00014 0.00105 -0.00148 -0.00015 1.94974 A9 1.95738 -0.00012 0.00121 0.00036 0.00034 1.95772 A10 1.85958 0.00000 -0.00233 0.00048 -0.00201 1.85757 A11 1.85555 0.00014 -0.00189 0.00135 -0.00004 1.85551 A12 1.93576 0.00016 0.00375 0.00054 0.00456 1.94032 A13 1.81948 -0.00278 -0.01636 0.00765 -0.01264 1.80684 A14 2.02127 -0.00011 -0.00119 0.00040 -0.00059 2.02068 A15 2.06081 0.00027 0.00492 0.00180 0.00623 2.06704 A16 2.08449 0.00001 0.00066 -0.00007 0.00071 2.08520 A17 2.09486 0.00009 -0.00241 -0.00012 -0.00246 2.09240 A18 2.09666 -0.00006 0.00059 0.00028 0.00096 2.09763 A19 2.06922 -0.00001 0.00175 -0.00028 0.00133 2.07055 A20 2.09588 0.00013 0.00130 -0.00007 0.00137 2.09725 A21 2.09372 -0.00012 0.00158 -0.00056 0.00116 2.09488 A22 2.06984 0.00004 -0.00032 -0.00009 -0.00081 2.06903 A23 2.02188 0.00013 0.00189 -0.00079 0.00118 2.02306 A24 2.06151 0.00005 -0.00281 0.00033 -0.00281 2.05870 A25 2.08746 -0.00020 -0.00196 -0.00036 -0.00213 2.08533 A26 1.62086 -0.00077 0.01422 0.00303 0.01642 1.63728 A27 1.39621 0.00020 0.07526 0.00650 0.08133 1.47754 A28 1.64435 0.00004 -0.07093 -0.00965 -0.08017 1.56417 A29 1.86382 -0.00012 0.00337 -0.00081 0.00151 1.86534 A30 2.28542 0.00027 -0.00150 0.00075 -0.00140 2.28402 A31 2.13365 -0.00016 -0.00187 0.00001 -0.00018 2.13347 A32 1.87984 0.00001 -0.00392 0.00073 -0.00296 1.87688 A33 2.06826 0.00001 -0.00199 0.00263 0.00057 2.06883 A34 2.18182 0.00004 0.00518 -0.00205 0.00316 2.18497 A35 1.87452 0.00000 0.00347 0.00024 0.00317 1.87769 A36 2.18381 0.00010 -0.00302 0.00306 0.00021 2.18401 A37 2.07512 -0.00011 -0.00016 -0.00101 -0.00092 2.07420 A38 1.86735 -0.00011 -0.00113 -0.00087 -0.00228 1.86507 A39 2.28645 0.00015 0.00150 -0.00037 0.00127 2.28772 A40 2.12906 -0.00005 -0.00043 0.00121 0.00092 2.12998 A41 1.92822 0.00016 0.00000 0.00048 0.00092 1.92913 D1 2.04519 0.00018 -0.04848 0.00283 -0.04514 2.00005 D2 -0.00377 0.00031 -0.04483 0.00384 -0.04070 -0.04446 D3 -2.18956 0.00008 -0.05153 0.00399 -0.04691 -2.23648 D4 0.00895 -0.00003 -0.04463 -0.00264 -0.04733 -0.03838 D5 -2.04000 0.00010 -0.04098 -0.00164 -0.04289 -2.08288 D6 2.05739 -0.00013 -0.04768 -0.00149 -0.04910 2.00829 D7 -2.03279 -0.00023 -0.04804 -0.00161 -0.04968 -2.08248 D8 2.20144 -0.00010 -0.04438 -0.00061 -0.04524 2.15620 D9 0.01564 -0.00033 -0.05109 -0.00046 -0.05145 -0.03581 D10 1.50267 0.00073 -0.05792 -0.00779 -0.06707 1.43560 D11 -2.71914 0.00059 -0.05775 -0.00699 -0.06539 -2.78453 D12 -0.70575 0.00080 -0.06077 -0.00493 -0.06603 -0.77178 D13 -3.00897 -0.00010 0.02883 -0.00166 0.02743 -2.98154 D14 0.62516 0.00000 0.03534 0.00010 0.03557 0.66074 D15 -0.80997 -0.00017 0.03280 -0.00380 0.02855 -0.78142 D16 2.82416 -0.00008 0.03931 -0.00203 0.03669 2.86086 D17 1.20568 0.00003 0.02563 0.00109 0.02668 1.23236 D18 -1.44338 0.00013 0.03214 0.00286 0.03482 -1.40855 D19 2.99408 0.00017 0.03220 -0.00208 0.02995 3.02403 D20 -0.64951 0.00050 0.04106 0.00209 0.04293 -0.60658 D21 -1.21419 -0.00021 0.02893 -0.00242 0.02643 -1.18776 D22 1.42541 0.00012 0.03779 0.00175 0.03941 1.46481 D23 0.80054 -0.00005 0.02702 -0.00082 0.02633 0.82688 D24 -2.84305 0.00028 0.03588 0.00335 0.03931 -2.80373 D25 0.01602 0.00053 0.08370 0.00743 0.09192 0.10793 D26 -1.84362 0.00052 0.08508 0.00877 0.09072 -1.75290 D27 2.30980 0.00069 0.07380 0.00734 0.08351 2.39331 D28 -2.68744 -0.00020 -0.00548 -0.00467 -0.01017 -2.69761 D29 0.67984 -0.00029 -0.00523 -0.00416 -0.00948 0.67036 D30 -0.06641 0.00011 0.00322 -0.00017 0.00300 -0.06341 D31 -2.98231 0.00002 0.00347 0.00034 0.00369 -2.97862 D32 -0.00213 0.00012 -0.00290 0.00111 -0.00184 -0.00397 D33 -2.91128 -0.00011 -0.01512 0.00465 -0.01048 -2.92176 D34 2.91353 0.00023 -0.00356 0.00054 -0.00299 2.91054 D35 0.00438 0.00000 -0.01577 0.00409 -0.01162 -0.00724 D36 2.69739 -0.00002 -0.01162 0.00156 -0.00998 2.68741 D37 0.06726 -0.00002 -0.00592 0.00351 -0.00248 0.06478 D38 -0.67635 0.00024 0.00053 -0.00191 -0.00133 -0.67768 D39 2.97671 0.00025 0.00623 0.00004 0.00618 2.98288 D40 -1.51245 -0.00023 -0.05831 -0.00576 -0.06359 -1.57604 D41 2.16729 -0.00034 -0.05902 -0.00705 -0.06578 2.10152 D42 -0.10898 -0.00025 0.02445 0.00193 0.02633 -0.08265 D43 -2.71242 -0.00036 0.02374 0.00064 0.02414 -2.68828 D44 3.05859 0.00035 0.02434 0.00433 0.02892 3.08751 D45 0.45515 0.00024 0.02363 0.00303 0.02673 0.48188 D46 1.71574 -0.00035 0.02804 0.00651 0.03344 1.74917 D47 0.14508 0.00038 -0.00937 0.00120 -0.00806 0.13702 D48 -3.01971 -0.00014 -0.00928 -0.00093 -0.01041 -3.03011 D49 0.03452 0.00005 -0.02894 -0.00406 -0.03314 0.00138 D50 -2.53280 0.00010 -0.02977 -0.00751 -0.03725 -2.57005 D51 2.59383 0.00016 -0.03121 -0.00075 -0.03198 2.56185 D52 0.02651 0.00020 -0.03204 -0.00419 -0.03609 -0.00958 D53 0.05192 0.00017 0.02323 0.00481 0.02837 0.08029 D54 -3.11751 -0.00016 0.02135 0.00368 0.02510 -3.09241 D55 2.66123 0.00021 0.02278 0.00954 0.03250 2.69373 D56 -0.50820 -0.00012 0.02091 0.00841 0.02922 -0.47898 D57 -0.12435 -0.00035 -0.00784 -0.00370 -0.01183 -0.13618 D58 3.04201 -0.00006 -0.00621 -0.00267 -0.00893 3.03308 Item Value Threshold Converged? Maximum Force 0.002057 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.172647 0.001800 NO RMS Displacement 0.052965 0.001200 NO Predicted change in Energy=-1.477677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.288441 -0.851653 -0.495547 2 6 0 1.307810 0.705569 -0.419024 3 1 0 2.154508 -1.282180 -0.018069 4 1 0 1.337332 -1.147701 -1.537927 5 1 0 1.404601 1.101863 -1.423868 6 1 0 2.160376 1.067582 0.135427 7 1 0 0.000591 2.327100 0.322993 8 1 0 -2.108935 1.159495 -0.159115 9 1 0 -2.121631 -1.293043 -0.227285 10 1 0 -0.017998 -2.506712 0.169472 11 6 0 0.009612 1.269110 0.139392 12 6 0 -1.184288 0.615295 -0.166527 13 6 0 -1.191292 -0.759051 -0.206791 14 6 0 -0.001552 -1.439472 0.051543 15 6 0 1.534139 -1.303269 2.414305 16 6 0 0.145492 -0.848897 2.165686 17 6 0 0.144471 0.548422 2.213620 18 6 0 1.531631 0.987661 2.490753 19 8 0 2.326505 -0.158986 2.492344 20 1 0 -0.658383 -1.474582 2.478022 21 1 0 -0.664134 1.149572 2.560593 22 8 0 1.989897 -2.400192 2.512888 23 8 0 1.989761 2.074690 2.659692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559221 0.000000 3 H 1.078614 2.197455 0.000000 4 H 1.084708 2.165047 1.730847 0.000000 5 H 2.165987 1.084495 2.867454 2.253458 0.000000 6 H 2.200422 1.079508 2.354777 2.895685 1.733140 7 H 3.526051 2.211057 4.216940 4.162228 2.554207 8 H 3.962330 3.456551 4.915141 4.370472 3.734682 9 H 3.448968 3.973950 4.281267 3.701801 4.427380 10 H 2.210940 3.524605 2.500886 2.568860 4.193368 11 C 2.556597 1.521421 3.336832 3.227571 2.101843 12 C 2.893887 2.506483 3.843177 3.368600 2.918904 13 C 2.498206 2.904422 3.391704 2.883906 3.418031 14 C 1.519514 2.556768 2.162910 2.098608 3.257681 15 C 2.954921 3.480576 2.510328 3.960186 4.531337 16 C 2.896290 3.232347 2.998777 3.902117 4.275010 17 C 3.257063 2.882510 3.517355 4.286474 3.889157 18 C 3.515708 2.931974 3.440108 4.563747 3.918346 19 O 3.238033 3.203320 2.755599 4.266042 4.216203 20 H 3.608362 4.124542 3.765614 4.496396 5.110647 21 H 4.142154 3.600530 4.528538 5.106976 4.489751 22 O 3.455530 4.325170 2.771785 4.289951 5.301415 23 O 4.360144 3.437737 4.297222 5.331929 4.238427 6 7 8 9 10 6 H 0.000000 7 H 2.507238 0.000000 8 H 4.280445 2.458826 0.000000 9 H 4.903028 4.232265 2.453517 0.000000 10 H 4.185934 4.836285 4.233326 2.460829 0.000000 11 C 2.160188 1.073841 2.142280 3.352801 3.776042 12 C 3.388586 2.138655 1.072930 2.126983 3.349635 13 C 3.832411 3.350460 2.127242 1.072892 2.138343 14 C 3.311538 3.776342 3.352621 2.143343 1.073861 15 C 3.347595 4.461495 5.095064 4.510294 2.982729 16 C 3.443050 3.674707 3.810614 3.326172 2.599990 17 C 2.941476 2.599782 3.328831 3.805815 3.679508 18 C 2.439112 2.972771 4.506112 5.092707 4.472173 19 O 2.662165 4.036903 5.333081 5.335577 4.050215 20 H 4.460465 4.419410 3.999619 3.081029 2.608598 21 H 3.723709 2.614438 3.079669 3.982830 4.416261 22 O 4.207949 5.576761 6.050734 5.063496 3.087812 23 O 2.723102 3.079070 5.057921 6.048124 5.587623 11 12 13 14 15 11 C 0.000000 12 C 1.395156 0.000000 13 C 2.382320 1.374953 0.000000 14 C 2.710029 2.380858 1.394701 0.000000 15 C 3.757199 4.210870 3.820247 2.821265 0.000000 16 C 2.934329 3.058004 2.724649 2.200000 1.482094 17 C 2.200000 2.726751 3.058127 2.940684 2.323836 18 C 2.815076 3.817854 4.212132 3.767143 2.292207 19 O 3.597754 4.471552 4.474405 3.607908 1.394030 20 H 3.666505 3.411422 2.829169 2.514052 2.200127 21 H 2.516036 2.827224 3.402815 3.665719 3.297004 22 O 4.797790 5.133018 4.495549 3.308635 1.191920 23 O 3.304824 4.493544 5.134774 4.808024 3.417370 16 17 18 19 20 16 C 0.000000 17 C 1.398142 0.000000 18 C 2.323789 1.481197 0.000000 19 O 2.310735 2.310711 1.395216 0.000000 20 H 1.065482 2.192494 3.295294 3.261986 0.000000 21 H 2.192105 1.065652 2.202834 3.265104 2.625459 22 O 2.434932 3.491344 3.418778 2.266435 2.805594 23 O 3.491809 2.435892 1.191661 2.265107 4.432043 21 22 23 21 H 0.000000 22 O 4.432491 0.000000 23 O 2.812263 4.477289 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986103 -0.782554 1.442679 2 6 0 0.943100 0.776073 1.444133 3 1 0 0.062656 -1.204307 1.807070 4 1 0 1.760633 -1.108176 2.128730 5 1 0 1.671091 1.143296 2.159189 6 1 0 -0.017132 1.148780 1.767214 7 1 0 1.217217 2.425241 -0.002891 8 1 0 2.896115 1.256399 -1.367052 9 1 0 2.911939 -1.196975 -1.388362 10 1 0 1.259264 -2.410796 -0.027854 11 6 0 1.334856 1.362457 0.096022 12 6 0 2.310886 0.707005 -0.655116 13 6 0 2.321288 -0.667868 -0.665676 14 6 0 1.360306 -1.347420 0.082598 15 6 0 -1.439698 -1.153240 -0.203420 16 6 0 -0.365460 -0.698248 -1.117530 17 6 0 -0.376362 0.699851 -1.117521 18 6 0 -1.455384 1.138913 -0.202710 19 8 0 -1.977174 -0.011693 0.389294 20 1 0 -0.114812 -1.310329 -1.952865 21 1 0 -0.127085 1.315102 -1.951153 22 8 0 -1.822934 -2.249493 0.064966 23 8 0 -1.854604 2.227679 0.071643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2073085 0.8933769 0.6815711 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 823.1468918951 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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999396 -0.022319 0.001936 -0.026561 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) = -605.605252545 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0022 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 0.000631455 0.000801669 -0.000371279 2 6 -0.000345589 0.000357986 0.000365030 3 1 0.000092523 -0.000456039 0.001673791 4 1 -0.000251062 0.000000600 -0.000060389 5 1 -0.000033640 -0.000092206 -0.000080459 6 1 -0.000173916 -0.000237184 -0.000197353 7 1 -0.000003490 0.000049302 -0.000010806 8 1 -0.000035326 -0.000104947 0.000037535 9 1 -0.000012534 0.000019427 0.000012931 10 1 0.000020889 0.000002342 -0.000011888 11 6 0.000484206 -0.006620726 0.015929042 12 6 0.001083406 0.001080866 0.000405886 13 6 0.000779678 -0.000534162 0.000551125 14 6 0.000071841 0.004946797 0.016669571 15 6 -0.000630093 -0.000966870 -0.000924548 16 6 -0.001093489 -0.005052159 -0.016512274 17 6 -0.001798190 0.005710036 -0.016846101 18 6 -0.000124501 0.000357216 0.000071250 19 8 0.000768364 0.000047195 -0.000246406 20 1 -0.000227706 0.000132193 -0.000257778 21 1 0.000193656 -0.000026511 -0.000094099 22 8 0.000512525 0.000548196 -0.000117340 23 8 0.000090993 0.000036979 0.000014558 ------------------------------------------------------------------- Cartesian Forces: Max 0.016846101 RMS 0.004224537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017654373 RMS 0.002243494 Search for a local minimum. Step number 25 out of a maximum of 135 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 22 23 24 25 DE= -1.64D-04 DEPred=-1.48D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 5.0454D+00 9.8315D-01 Trust test= 1.11D+00 RLast= 3.28D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 1 1 0 Eigenvalues --- 0.00144 0.00845 0.01477 0.01717 0.01752 Eigenvalues --- 0.02021 0.02078 0.02392 0.02437 0.02673 Eigenvalues --- 0.02970 0.03209 0.03714 0.04686 0.04993 Eigenvalues --- 0.05530 0.06100 0.06532 0.07041 0.09619 Eigenvalues --- 0.10108 0.11174 0.12892 0.13071 0.13699 Eigenvalues --- 0.14216 0.14734 0.15595 0.15718 0.17541 Eigenvalues --- 0.18630 0.20436 0.21512 0.22755 0.23958 Eigenvalues --- 0.25090 0.25321 0.29290 0.29775 0.30334 Eigenvalues --- 0.31084 0.31856 0.33497 0.34082 0.34302 Eigenvalues --- 0.34599 0.35058 0.35075 0.35140 0.35176 Eigenvalues --- 0.35950 0.41859 0.42819 0.44424 0.47604 Eigenvalues --- 0.51288 0.59817 0.64054 0.92113 1.05925 Eigenvalues --- 1.064861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.71415586D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37451 -0.28869 -0.22511 -0.11357 0.25285 Iteration 1 RMS(Cart)= 0.01484448 RMS(Int)= 0.00012441 Iteration 2 RMS(Cart)= 0.00018764 RMS(Int)= 0.00007792 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007792 Iteration 1 RMS(Cart)= 0.00003082 RMS(Int)= 0.00000528 Iteration 2 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000558 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94650 -0.00016 0.00058 -0.00128 -0.00066 2.94584 R2 2.03829 0.00029 -0.00095 0.00168 0.00077 2.03906 R3 2.04980 0.00005 -0.00019 0.00008 -0.00012 2.04969 R4 2.87146 0.00040 -0.00169 0.00164 -0.00005 2.87141 R5 2.04940 0.00004 -0.00026 0.00018 -0.00008 2.04932 R6 2.03997 -0.00032 -0.00042 -0.00043 -0.00085 2.03913 R7 2.87507 -0.00052 0.00098 -0.00049 0.00050 2.87557 R8 4.74383 -0.00172 -0.02774 -0.02614 -0.05375 4.69008 R9 2.02926 0.00005 0.00014 -0.00004 0.00010 2.02937 R10 2.02754 -0.00002 -0.00016 0.00012 -0.00004 2.02750 R11 2.02747 0.00000 -0.00025 0.00026 0.00001 2.02748 R12 2.02930 0.00000 0.00012 -0.00007 0.00006 2.02936 R13 2.63646 -0.00130 -0.00006 -0.00155 -0.00163 2.63483 R14 4.15740 -0.01765 0.00000 0.00000 0.00000 4.15740 R15 2.59828 0.00037 0.00018 0.00032 0.00045 2.59873 R16 2.63560 -0.00081 -0.00045 -0.00098 -0.00145 2.63415 R17 4.15740 -0.01714 0.00000 0.00000 0.00000 4.15740 R18 2.80075 0.00027 -0.00012 0.00031 0.00018 2.80093 R19 2.63433 0.00043 -0.00013 0.00068 0.00057 2.63490 R20 2.25240 -0.00032 -0.00008 -0.00011 -0.00020 2.25220 R21 2.64210 0.00002 -0.00079 0.00027 -0.00053 2.64157 R22 2.01347 0.00002 -0.00044 0.00048 0.00004 2.01350 R23 2.79906 0.00044 -0.00038 0.00036 -0.00003 2.79903 R24 2.01379 -0.00019 0.00022 -0.00048 -0.00026 2.01353 R25 2.63658 0.00047 -0.00008 0.00083 0.00077 2.63735 R26 2.25191 0.00007 -0.00017 -0.00001 -0.00017 2.25174 A1 1.94651 0.00012 0.00166 -0.00117 0.00034 1.94685 A2 1.89566 -0.00024 0.00003 0.00090 0.00093 1.89659 A3 1.95976 -0.00024 -0.00020 -0.00091 -0.00085 1.95890 A4 1.85487 0.00036 0.00085 0.00180 0.00268 1.85755 A5 1.94751 -0.00031 -0.00337 -0.00101 -0.00439 1.94313 A6 1.85321 0.00036 0.00115 0.00073 0.00174 1.85495 A7 1.89714 -0.00018 -0.00084 0.00062 -0.00026 1.89688 A8 1.94974 -0.00008 -0.00026 -0.00371 -0.00403 1.94571 A9 1.95772 0.00015 -0.00028 0.00123 0.00117 1.95889 A10 1.85757 0.00006 -0.00047 0.00169 0.00124 1.85882 A11 1.85551 0.00009 0.00049 -0.00060 -0.00016 1.85534 A12 1.94032 -0.00005 0.00130 0.00097 0.00219 1.94251 A13 1.80684 -0.00281 0.00137 0.00890 0.01066 1.81750 A14 2.02068 -0.00010 -0.00017 0.00050 0.00027 2.02095 A15 2.06704 0.00024 0.00165 -0.00022 0.00153 2.06857 A16 2.08520 -0.00007 -0.00019 -0.00010 -0.00034 2.08486 A17 2.09240 0.00010 -0.00084 0.00062 -0.00024 2.09216 A18 2.09763 -0.00010 0.00041 -0.00060 -0.00021 2.09742 A19 2.07055 0.00000 0.00056 -0.00050 0.00009 2.07064 A20 2.09725 -0.00005 0.00051 -0.00072 -0.00024 2.09700 A21 2.09488 -0.00003 0.00022 -0.00004 0.00016 2.09505 A22 2.06903 0.00009 -0.00028 0.00071 0.00048 2.06951 A23 2.02306 0.00003 0.00001 0.00018 0.00011 2.02317 A24 2.05870 -0.00004 0.00108 0.00248 0.00372 2.06242 A25 2.08533 0.00009 -0.00077 0.00063 -0.00020 2.08513 A26 1.63728 -0.00068 0.00384 0.00015 0.00410 1.64137 A27 1.47754 -0.00003 0.02132 0.00376 0.02501 1.50255 A28 1.56417 0.00029 -0.02041 -0.00134 -0.02172 1.54246 A29 1.86534 0.00016 0.00043 0.00113 0.00156 1.86690 A30 2.28402 0.00015 -0.00043 0.00224 0.00189 2.28592 A31 2.13347 -0.00032 -0.00001 -0.00330 -0.00339 2.13008 A32 1.87688 0.00002 -0.00046 -0.00083 -0.00136 1.87552 A33 2.06883 0.00023 0.00142 0.00159 0.00306 2.07188 A34 2.18497 -0.00016 0.00241 -0.00143 0.00105 2.18602 A35 1.87769 0.00000 0.00069 0.00090 0.00149 1.87918 A36 2.18401 0.00004 -0.00009 0.00082 0.00079 2.18480 A37 2.07420 -0.00001 -0.00152 -0.00009 -0.00157 2.07264 A38 1.86507 0.00008 -0.00068 -0.00004 -0.00077 1.86430 A39 2.28772 0.00003 0.00045 0.00034 0.00081 2.28853 A40 2.12998 -0.00012 0.00019 -0.00024 -0.00003 2.12995 A41 1.92913 -0.00030 -0.00031 -0.00038 -0.00075 1.92838 D1 2.00005 0.00033 -0.00383 0.00998 0.00610 2.00614 D2 -0.04446 0.00041 -0.00258 0.00969 0.00709 -0.03738 D3 -2.23648 0.00041 -0.00391 0.01036 0.00642 -2.23006 D4 -0.03838 -0.00004 -0.00583 0.00790 0.00206 -0.03631 D5 -2.08288 0.00004 -0.00459 0.00761 0.00305 -2.07983 D6 2.00829 0.00005 -0.00591 0.00828 0.00238 2.01067 D7 -2.08248 -0.00018 -0.00715 0.00697 -0.00016 -2.08264 D8 2.15620 -0.00010 -0.00591 0.00669 0.00083 2.15703 D9 -0.03581 -0.00010 -0.00724 0.00735 0.00016 -0.03565 D10 1.43560 0.00088 -0.01601 -0.00043 -0.01653 1.41907 D11 -2.78453 0.00087 -0.01457 0.00111 -0.01361 -2.79814 D12 -0.77178 0.00134 -0.01443 0.00249 -0.01224 -0.78402 D13 -2.98154 0.00000 0.00343 -0.00157 0.00187 -2.97968 D14 0.66074 -0.00019 0.00293 -0.00827 -0.00534 0.65540 D15 -0.78142 -0.00027 0.00282 -0.00466 -0.00182 -0.78324 D16 2.86086 -0.00046 0.00232 -0.01136 -0.00902 2.85183 D17 1.23236 0.00021 0.00278 -0.00261 0.00013 1.23248 D18 -1.40855 0.00002 0.00228 -0.00931 -0.00707 -1.41562 D19 3.02403 0.00003 0.00569 -0.00488 0.00080 3.02483 D20 -0.60658 0.00015 0.00826 -0.00455 0.00370 -0.60288 D21 -1.18776 -0.00005 0.00483 -0.00382 0.00103 -1.18673 D22 1.46481 0.00007 0.00740 -0.00348 0.00393 1.46874 D23 0.82688 0.00006 0.00521 -0.00167 0.00353 0.83041 D24 -2.80373 0.00018 0.00778 -0.00133 0.00643 -2.79731 D25 0.10793 0.00091 0.02070 -0.00059 0.01995 0.12788 D26 -1.75290 0.00069 0.01916 -0.00187 0.01746 -1.73544 D27 2.39331 0.00105 0.01896 0.00155 0.02035 2.41366 D28 -2.69761 -0.00010 -0.00285 -0.00105 -0.00388 -2.70150 D29 0.67036 -0.00009 -0.00356 0.00141 -0.00211 0.66825 D30 -0.06341 0.00002 -0.00014 -0.00053 -0.00068 -0.06409 D31 -2.97862 0.00003 -0.00086 0.00193 0.00110 -2.97752 D32 -0.00397 0.00004 -0.00026 -0.00018 -0.00045 -0.00442 D33 -2.92176 -0.00003 -0.00259 0.00009 -0.00248 -2.92424 D34 2.91054 0.00005 0.00029 -0.00249 -0.00224 2.90831 D35 -0.00724 -0.00001 -0.00204 -0.00222 -0.00426 -0.01151 D36 2.68741 0.00014 -0.00012 0.00571 0.00555 2.69296 D37 0.06478 -0.00004 -0.00091 -0.00114 -0.00206 0.06273 D38 -0.67768 0.00020 0.00225 0.00535 0.00752 -0.67016 D39 2.98288 0.00002 0.00146 -0.00150 -0.00009 2.98280 D40 -1.57604 0.00008 -0.01523 -0.00015 -0.01534 -1.59137 D41 2.10152 0.00001 -0.02136 0.00145 -0.01988 2.08163 D42 -0.08265 -0.00015 0.00821 0.00387 0.01214 -0.07051 D43 -2.68828 -0.00022 0.00208 0.00547 0.00760 -2.68068 D44 3.08751 0.00027 0.00848 0.00125 0.00973 3.09724 D45 0.48188 0.00020 0.00235 0.00285 0.00519 0.48706 D46 1.74917 -0.00052 0.00992 -0.00413 0.00602 1.75520 D47 0.13702 0.00022 -0.00030 -0.00532 -0.00569 0.13133 D48 -3.03011 -0.00015 -0.00055 -0.00287 -0.00345 -3.03356 D49 0.00138 0.00000 -0.01246 -0.00112 -0.01361 -0.01223 D50 -2.57005 -0.00005 -0.01043 -0.00392 -0.01437 -2.58442 D51 2.56185 0.00024 -0.00633 -0.00166 -0.00798 2.55387 D52 -0.00958 0.00019 -0.00430 -0.00446 -0.00874 -0.01832 D53 0.08029 0.00014 0.01237 -0.00205 0.01031 0.09060 D54 -3.09241 -0.00005 0.01045 0.00036 0.01084 -3.08158 D55 2.69373 0.00021 0.01099 0.00086 0.01182 2.70555 D56 -0.47898 0.00001 0.00907 0.00328 0.01235 -0.46663 D57 -0.13618 -0.00022 -0.00722 0.00473 -0.00242 -0.13859 D58 3.03308 -0.00004 -0.00551 0.00257 -0.00291 3.03017 Item Value Threshold Converged? Maximum Force 0.001221 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.054222 0.001800 NO RMS Displacement 0.014739 0.001200 NO Predicted change in Energy=-3.940075D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.284097 -0.861248 -0.494657 2 6 0 1.311651 0.695436 -0.416853 3 1 0 2.143455 -1.297539 -0.009432 4 1 0 1.336722 -1.157739 -1.536666 5 1 0 1.413729 1.091703 -1.421139 6 1 0 2.165882 1.048174 0.140134 7 1 0 0.012173 2.325407 0.321645 8 1 0 -2.103244 1.170085 -0.157207 9 1 0 -2.130724 -1.282229 -0.222180 10 1 0 -0.033951 -2.508319 0.167512 11 6 0 0.015377 1.267283 0.138301 12 6 0 -1.181775 0.620588 -0.166102 13 6 0 -1.197046 -0.753973 -0.204821 14 6 0 -0.011078 -1.441300 0.048388 15 6 0 1.547235 -1.291484 2.399764 16 6 0 0.152518 -0.850209 2.161169 17 6 0 0.139863 0.546627 2.213188 18 6 0 1.520711 0.998298 2.501542 19 8 0 2.328112 -0.140027 2.492166 20 1 0 -0.645260 -1.484413 2.472018 21 1 0 -0.675734 1.140839 2.555283 22 8 0 2.017887 -2.383171 2.484195 23 8 0 1.966355 2.087834 2.686330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558871 0.000000 3 H 1.079022 2.197689 0.000000 4 H 1.084647 2.165380 1.732861 0.000000 5 H 2.165454 1.084453 2.869476 2.253723 0.000000 6 H 2.196907 1.079060 2.350584 2.892269 1.733552 7 H 3.526884 2.211521 4.216362 4.164140 2.554150 8 H 3.964123 3.457487 4.913803 4.376647 3.738016 9 H 3.451444 3.974795 4.279497 3.710330 4.431275 10 H 2.211009 3.523659 2.497677 2.570415 4.192820 11 C 2.557525 1.521687 3.335994 3.229892 2.101920 12 C 2.895567 2.507120 3.841993 3.373976 2.921250 13 C 2.500317 2.905048 3.390072 2.890816 3.420832 14 C 1.519486 2.555719 2.160098 2.099850 3.256637 15 C 2.938030 3.454950 2.481883 3.944324 4.505186 16 C 2.886868 3.221615 2.979169 3.894984 4.265513 17 C 3.259419 2.883114 3.515021 4.289376 3.889496 18 C 3.534276 2.941506 3.458854 4.581427 3.925251 19 O 3.245187 3.192739 2.762595 4.272012 4.203238 20 H 3.593315 4.114221 3.737572 4.483806 5.102203 21 H 4.141428 3.603009 4.524520 5.106612 4.492237 22 O 3.424654 4.288667 2.722598 4.258285 5.262261 23 O 4.391041 3.463691 4.331195 5.363197 4.262508 6 7 8 9 10 6 H 0.000000 7 H 2.510524 0.000000 8 H 4.281205 2.457450 0.000000 9 H 4.901313 4.231169 2.453328 0.000000 10 H 4.181944 4.836402 4.232975 2.460003 0.000000 11 C 2.161639 1.073895 2.141338 3.351971 3.776038 12 C 3.388719 2.137713 1.072909 2.127054 3.349456 13 C 3.830928 3.349919 2.127313 1.072898 2.137558 14 C 3.308331 3.776677 3.352426 2.142757 1.073892 15 C 3.310990 4.444872 5.091505 4.516863 2.993958 16 C 3.426671 3.672612 3.813781 3.328692 2.599764 17 C 2.941744 2.599673 3.322500 3.798855 3.680720 18 C 2.448465 2.964600 4.497945 5.094354 4.490104 19 O 2.640113 4.019091 5.326583 5.343549 4.073348 20 H 4.444570 4.423917 4.010599 3.083210 2.594770 21 H 3.730458 2.620220 3.065329 3.962644 4.407912 22 O 4.158203 5.556097 6.048666 5.074200 3.097212 23 O 2.757502 3.076849 5.048723 6.050026 5.609839 11 12 13 14 15 11 C 0.000000 12 C 1.394292 0.000000 13 C 2.381843 1.375190 0.000000 14 C 2.710204 2.380739 1.393934 0.000000 15 C 3.742739 4.205613 3.821499 2.824846 0.000000 16 C 2.931651 3.059375 2.725527 2.200000 1.482189 17 C 2.200000 2.722723 3.053793 2.942957 2.322532 18 C 2.814834 3.816074 4.216759 3.783647 2.292195 19 O 3.587470 4.468135 4.480782 3.624524 1.394332 20 H 3.668039 3.417390 2.829041 2.505599 2.202152 21 H 2.517027 2.816501 3.388251 3.659745 3.298783 22 O 4.779025 5.126839 4.496764 3.307110 1.191815 23 O 3.312412 4.494431 5.142152 4.829469 3.417246 16 17 18 19 20 16 C 0.000000 17 C 1.397861 0.000000 18 C 2.324818 1.481181 0.000000 19 O 2.312385 2.310358 1.395624 0.000000 20 H 1.065501 2.192837 3.294868 3.263237 0.000000 21 H 2.192167 1.065512 2.201722 3.266143 2.626748 22 O 2.435964 3.490578 3.417867 2.264509 2.810741 23 O 3.492548 2.436238 1.191569 2.265377 4.430283 21 22 23 21 H 0.000000 22 O 4.436135 0.000000 23 O 2.809735 4.475869 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998554 -0.806638 1.424359 2 6 0 0.922685 0.749948 1.461251 3 1 0 0.080015 -1.256412 1.768275 4 1 0 1.774674 -1.132682 2.108312 5 1 0 1.639222 1.115535 2.188546 6 1 0 -0.047406 1.090626 1.788713 7 1 0 1.168967 2.439255 0.055402 8 1 0 2.871307 1.338372 -1.333538 9 1 0 2.936049 -1.112731 -1.415516 10 1 0 1.311770 -2.393041 -0.083548 11 6 0 1.308093 1.376985 0.129404 12 6 0 2.297446 0.760188 -0.635312 13 6 0 2.335439 -0.613760 -0.679713 14 6 0 1.391251 -1.330874 0.053300 15 6 0 -1.416530 -1.166554 -0.209609 16 6 0 -0.352588 -0.688336 -1.124058 17 6 0 -0.383307 0.709104 -1.108781 18 6 0 -1.476074 1.124845 -0.199431 19 8 0 -1.978481 -0.038094 0.386167 20 1 0 -0.092672 -1.288561 -1.965168 21 1 0 -0.134929 1.337645 -1.932528 22 8 0 -1.779773 -2.269794 0.057489 23 8 0 -1.898845 2.204455 0.075419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2083541 0.8934507 0.6815617 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 823.2837771464 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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.007120 0.000741 -0.007921 Ang= -1.22 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) = -605.605301528 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 0.000246629 0.000511492 -0.000269833 2 6 -0.000421079 0.000136453 0.000217613 3 1 -0.000001517 -0.000361389 0.000788290 4 1 -0.000119780 -0.000057317 -0.000045516 5 1 0.000003797 -0.000002950 -0.000047280 6 1 -0.000067619 0.000176935 0.000009879 7 1 0.000053925 0.000038559 -0.000046975 8 1 -0.000052101 -0.000088633 0.000047927 9 1 0.000010116 -0.000000086 -0.000007847 10 1 0.000054766 0.000009472 -0.000092709 11 6 0.000747991 -0.006250555 0.015778101 12 6 0.000860310 0.001065132 0.000451424 13 6 0.000975227 -0.000714752 -0.000022502 14 6 0.000365550 0.004919084 0.016597210 15 6 -0.000118958 -0.000852993 0.000244482 16 6 -0.001201255 -0.004685072 -0.016230185 17 6 -0.001766661 0.005557878 -0.016248736 18 6 0.000217258 0.000045331 -0.000423233 19 8 0.000064271 0.000401515 -0.000444644 20 1 -0.000024504 0.000157555 0.000011797 21 1 0.000106116 -0.000107125 0.000031078 22 8 0.000112882 -0.000005493 -0.000278394 23 8 -0.000045364 0.000106960 -0.000019946 ------------------------------------------------------------------- Cartesian Forces: Max 0.016597210 RMS 0.004135017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017259658 RMS 0.002173297 Search for a local minimum. Step number 26 out of a maximum of 135 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 22 23 24 25 26 DE= -4.90D-05 DEPred=-3.94D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 9.27D-02 DXNew= 5.0454D+00 2.7823D-01 Trust test= 1.24D+00 RLast= 9.27D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00157 0.00710 0.01521 0.01715 0.01749 Eigenvalues --- 0.02030 0.02115 0.02397 0.02408 0.02694 Eigenvalues --- 0.02970 0.03131 0.03740 0.04635 0.04975 Eigenvalues --- 0.05519 0.06047 0.06429 0.07046 0.09681 Eigenvalues --- 0.10128 0.11048 0.12718 0.13256 0.13704 Eigenvalues --- 0.14256 0.14774 0.15596 0.15724 0.17092 Eigenvalues --- 0.18689 0.20478 0.21605 0.22869 0.23999 Eigenvalues --- 0.25211 0.25307 0.29323 0.29756 0.30371 Eigenvalues --- 0.31043 0.31872 0.33516 0.34083 0.34318 Eigenvalues --- 0.34702 0.35060 0.35077 0.35131 0.35179 Eigenvalues --- 0.35932 0.41624 0.43043 0.44360 0.47338 Eigenvalues --- 0.51333 0.59177 0.63385 0.96790 1.05915 Eigenvalues --- 1.067231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-3.30718034D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.18694 -0.05030 -0.27655 0.04667 0.09324 Iteration 1 RMS(Cart)= 0.00563140 RMS(Int)= 0.00002737 Iteration 2 RMS(Cart)= 0.00002779 RMS(Int)= 0.00002309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002309 Iteration 1 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94584 0.00018 -0.00036 0.00097 0.00062 2.94646 R2 2.03906 -0.00023 0.00078 -0.00075 0.00004 2.03910 R3 2.04969 0.00005 0.00008 -0.00019 -0.00010 2.04958 R4 2.87141 0.00007 -0.00015 -0.00008 -0.00024 2.87117 R5 2.04932 0.00004 0.00000 -0.00015 -0.00015 2.04917 R6 2.03913 0.00001 -0.00015 -0.00017 -0.00032 2.03880 R7 2.87557 -0.00071 0.00008 -0.00104 -0.00096 2.87461 R8 4.69008 -0.00124 -0.01319 -0.00923 -0.02240 4.66768 R9 2.02937 0.00003 0.00006 -0.00003 0.00003 2.02940 R10 2.02750 0.00000 0.00003 -0.00013 -0.00010 2.02741 R11 2.02748 -0.00001 0.00005 -0.00011 -0.00006 2.02742 R12 2.02936 -0.00002 0.00002 -0.00013 -0.00011 2.02925 R13 2.63483 -0.00103 -0.00028 -0.00186 -0.00214 2.63269 R14 4.15740 -0.01726 0.00000 0.00000 0.00000 4.15740 R15 2.59873 0.00056 0.00024 0.00075 0.00099 2.59972 R16 2.63415 -0.00088 -0.00047 -0.00152 -0.00200 2.63216 R17 4.15740 -0.01634 0.00000 0.00000 0.00000 4.15740 R18 2.80093 0.00023 0.00042 -0.00014 0.00027 2.80120 R19 2.63490 0.00035 0.00028 0.00089 0.00115 2.63606 R20 2.25220 0.00003 -0.00002 0.00005 0.00004 2.25224 R21 2.64157 -0.00027 0.00017 -0.00087 -0.00069 2.64088 R22 2.01350 -0.00007 0.00015 -0.00076 -0.00061 2.01289 R23 2.79903 0.00035 0.00001 -0.00015 -0.00012 2.79891 R24 2.01353 -0.00013 -0.00010 -0.00044 -0.00055 2.01298 R25 2.63735 0.00033 0.00032 -0.00030 0.00002 2.63737 R26 2.25174 0.00008 -0.00002 -0.00002 -0.00003 2.25171 A1 1.94685 -0.00012 -0.00007 0.00253 0.00245 1.94930 A2 1.89659 -0.00018 0.00002 0.00037 0.00039 1.89698 A3 1.95890 -0.00011 -0.00008 -0.00034 -0.00041 1.95849 A4 1.85755 0.00030 0.00092 -0.00080 0.00012 1.85767 A5 1.94313 -0.00022 -0.00100 -0.00099 -0.00198 1.94114 A6 1.85495 0.00038 0.00032 -0.00095 -0.00064 1.85431 A7 1.89688 -0.00013 -0.00037 0.00000 -0.00038 1.89650 A8 1.94571 0.00015 -0.00079 0.00103 0.00024 1.94595 A9 1.95889 0.00017 0.00018 0.00009 0.00028 1.95917 A10 1.85882 0.00000 0.00016 -0.00026 -0.00010 1.85872 A11 1.85534 0.00004 0.00006 -0.00054 -0.00048 1.85486 A12 1.94251 -0.00025 0.00077 -0.00042 0.00035 1.94287 A13 1.81750 -0.00286 0.00105 0.00214 0.00329 1.82079 A14 2.02095 -0.00005 0.00016 -0.00050 -0.00035 2.02060 A15 2.06857 0.00000 0.00092 -0.00041 0.00051 2.06908 A16 2.08486 0.00006 0.00021 -0.00026 -0.00006 2.08479 A17 2.09216 0.00009 -0.00007 0.00074 0.00067 2.09283 A18 2.09742 -0.00011 -0.00008 -0.00048 -0.00056 2.09686 A19 2.07064 0.00003 0.00006 0.00000 0.00006 2.07070 A20 2.09700 -0.00008 0.00006 -0.00039 -0.00033 2.09667 A21 2.09505 -0.00010 0.00003 0.00003 0.00006 2.09511 A22 2.06951 0.00016 0.00004 0.00021 0.00025 2.06976 A23 2.02317 0.00003 0.00005 -0.00111 -0.00106 2.02211 A24 2.06242 -0.00027 0.00026 0.00042 0.00068 2.06310 A25 2.08513 0.00021 -0.00026 -0.00012 -0.00038 2.08475 A26 1.64137 -0.00027 0.00161 0.00132 0.00298 1.64435 A27 1.50255 -0.00071 0.00729 -0.00297 0.00433 1.50688 A28 1.54246 0.00038 -0.00738 -0.00169 -0.00905 1.53341 A29 1.86690 -0.00005 0.00005 -0.00044 -0.00035 1.86654 A30 2.28592 -0.00039 0.00045 0.00031 0.00081 2.28672 A31 2.13008 0.00043 -0.00050 0.00004 -0.00055 2.12953 A32 1.87552 0.00024 -0.00028 0.00014 -0.00013 1.87539 A33 2.07188 -0.00013 0.00060 0.00073 0.00133 2.07322 A34 2.18602 -0.00009 -0.00015 0.00032 0.00016 2.18619 A35 1.87918 -0.00011 0.00036 0.00030 0.00070 1.87988 A36 2.18480 0.00004 0.00054 -0.00003 0.00050 2.18530 A37 2.07264 0.00016 -0.00020 0.00031 0.00009 2.07272 A38 1.86430 0.00013 -0.00033 -0.00015 -0.00046 1.86384 A39 2.28853 -0.00016 0.00019 0.00004 0.00022 2.28875 A40 2.12995 0.00003 0.00014 0.00014 0.00027 2.13022 A41 1.92838 -0.00022 0.00016 -0.00021 -0.00005 1.92833 D1 2.00614 0.00025 -0.00204 0.00634 0.00429 2.01043 D2 -0.03738 0.00024 -0.00155 0.00605 0.00450 -0.03288 D3 -2.23006 0.00032 -0.00210 0.00573 0.00362 -2.22644 D4 -0.03631 0.00006 -0.00314 0.00561 0.00248 -0.03384 D5 -2.07983 0.00005 -0.00264 0.00533 0.00269 -2.07715 D6 2.01067 0.00013 -0.00320 0.00500 0.00181 2.01248 D7 -2.08264 -0.00023 -0.00350 0.00675 0.00326 -2.07938 D8 2.15703 -0.00024 -0.00301 0.00647 0.00347 2.16050 D9 -0.03565 -0.00016 -0.00356 0.00614 0.00259 -0.03306 D10 1.41907 0.00098 -0.00648 0.00042 -0.00605 1.41302 D11 -2.79814 0.00089 -0.00594 0.00177 -0.00416 -2.80230 D12 -0.78402 0.00140 -0.00553 -0.00032 -0.00587 -0.78989 D13 -2.97968 0.00006 0.00162 -0.00585 -0.00423 -2.98391 D14 0.65540 0.00005 0.00160 -0.00417 -0.00258 0.65282 D15 -0.78324 -0.00036 0.00067 -0.00352 -0.00285 -0.78609 D16 2.85183 -0.00038 0.00064 -0.00184 -0.00119 2.85064 D17 1.23248 0.00010 0.00144 -0.00552 -0.00408 1.22841 D18 -1.41562 0.00009 0.00141 -0.00384 -0.00242 -1.41805 D19 3.02483 0.00007 0.00119 -0.00198 -0.00079 3.02404 D20 -0.60288 0.00012 0.00385 -0.00447 -0.00062 -0.60350 D21 -1.18673 0.00003 0.00087 -0.00227 -0.00140 -1.18814 D22 1.46874 0.00008 0.00354 -0.00476 -0.00123 1.46751 D23 0.83041 -0.00007 0.00149 -0.00310 -0.00161 0.82880 D24 -2.79731 -0.00002 0.00415 -0.00559 -0.00143 -2.79874 D25 0.12788 0.00136 0.00812 0.00131 0.00940 0.13728 D26 -1.73544 0.00143 0.00755 0.00197 0.00966 -1.72579 D27 2.41366 0.00099 0.00825 0.00154 0.00966 2.42332 D28 -2.70150 -0.00003 -0.00215 0.00085 -0.00129 -2.70279 D29 0.66825 -0.00006 -0.00170 -0.00037 -0.00206 0.66619 D30 -0.06409 -0.00002 0.00061 -0.00180 -0.00118 -0.06527 D31 -2.97752 -0.00005 0.00106 -0.00302 -0.00195 -2.97948 D32 -0.00442 0.00000 0.00042 0.00085 0.00127 -0.00315 D33 -2.92424 0.00006 -0.00025 0.00164 0.00139 -2.92284 D34 2.90831 0.00006 -0.00003 0.00224 0.00221 2.91052 D35 -0.01151 0.00011 -0.00070 0.00303 0.00233 -0.00917 D36 2.69296 -0.00001 0.00012 -0.00008 0.00003 2.69300 D37 0.06273 0.00004 -0.00001 0.00194 0.00193 0.06466 D38 -0.67016 -0.00006 0.00078 -0.00092 -0.00014 -0.67029 D39 2.98280 -0.00002 0.00066 0.00110 0.00176 2.98455 D40 -1.59137 0.00051 -0.00520 -0.00022 -0.00542 -1.59680 D41 2.08163 0.00050 -0.00539 -0.00220 -0.00760 2.07403 D42 -0.07051 -0.00032 0.00295 -0.00296 -0.00001 -0.07051 D43 -2.68068 -0.00033 0.00275 -0.00494 -0.00219 -2.68287 D44 3.09724 0.00027 0.00308 0.00084 0.00393 3.10117 D45 0.48706 0.00027 0.00289 -0.00114 0.00175 0.48882 D46 1.75520 -0.00030 0.00234 0.00351 0.00588 1.76108 D47 0.13133 0.00020 -0.00156 0.00300 0.00144 0.13277 D48 -3.03356 -0.00035 -0.00166 -0.00038 -0.00204 -3.03560 D49 -0.01223 0.00029 -0.00312 0.00182 -0.00130 -0.01354 D50 -2.58442 0.00010 -0.00427 0.00069 -0.00359 -2.58801 D51 2.55387 0.00030 -0.00262 0.00412 0.00150 2.55537 D52 -0.01832 0.00010 -0.00377 0.00299 -0.00079 -0.01910 D53 0.09060 -0.00016 0.00222 -0.00001 0.00219 0.09279 D54 -3.08158 -0.00012 0.00196 0.00126 0.00322 -3.07836 D55 2.70555 -0.00001 0.00355 0.00090 0.00444 2.70999 D56 -0.46663 0.00002 0.00329 0.00218 0.00547 -0.46115 D57 -0.13859 -0.00003 -0.00032 -0.00190 -0.00221 -0.14080 D58 3.03017 -0.00006 -0.00009 -0.00303 -0.00312 3.02705 Item Value Threshold Converged? Maximum Force 0.001188 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.019945 0.001800 NO RMS Displacement 0.005618 0.001200 NO Predicted change in Energy=-1.456657D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283428 -0.864671 -0.491812 2 6 0 1.313477 0.692344 -0.414992 3 1 0 2.139439 -1.304564 -0.003881 4 1 0 1.337291 -1.162345 -1.533364 5 1 0 1.415378 1.087410 -1.419685 6 1 0 2.168597 1.044297 0.140795 7 1 0 0.018157 2.324989 0.322875 8 1 0 -2.099632 1.174450 -0.154136 9 1 0 -2.132235 -1.277322 -0.223967 10 1 0 -0.039925 -2.508765 0.164276 11 6 0 0.018771 1.266812 0.139722 12 6 0 -1.179073 0.623544 -0.164034 13 6 0 -1.197286 -0.751444 -0.204837 14 6 0 -0.014176 -1.441498 0.048512 15 6 0 1.551008 -1.287785 2.394977 16 6 0 0.153667 -0.851717 2.161326 17 6 0 0.135934 0.544651 2.214513 18 6 0 1.515296 1.002173 2.500426 19 8 0 2.327639 -0.132587 2.485662 20 1 0 -0.641289 -1.489043 2.471914 21 1 0 -0.681404 1.135890 2.556701 22 8 0 2.027642 -2.377327 2.473641 23 8 0 1.956249 2.093132 2.687947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559199 0.000000 3 H 1.079045 2.199743 0.000000 4 H 1.084593 2.165917 1.732913 0.000000 5 H 2.165406 1.084375 2.872335 2.253979 0.000000 6 H 2.197243 1.078889 2.353493 2.891911 1.733290 7 H 3.526834 2.210844 4.216665 4.165002 2.553497 8 H 3.964484 3.456846 4.913024 4.378963 3.736909 9 H 3.450909 3.973538 4.277427 3.710169 4.428009 10 H 2.210148 3.523400 2.495596 2.567402 4.190383 11 C 2.557618 1.521179 3.336140 3.230869 2.101059 12 C 2.895882 2.506096 3.841325 3.375878 2.919420 13 C 2.499823 2.903897 3.388224 2.891004 3.418078 14 C 1.519360 2.555540 2.158600 2.099220 3.254936 15 C 2.929876 3.445760 2.470031 3.936150 4.495731 16 C 2.883690 3.219737 2.972623 3.892069 4.263306 17 C 3.259927 2.884912 3.514954 4.289951 3.890881 18 C 3.534453 2.938773 3.461523 4.581297 3.922310 19 O 3.239086 3.181640 2.758038 4.265415 4.191939 20 H 3.588600 4.112638 3.727740 4.479260 5.100249 21 H 4.142009 3.606556 4.524329 5.107411 4.495608 22 O 3.411142 4.275175 2.702116 4.243684 5.247596 23 O 4.394560 3.464620 4.338644 5.366629 4.263409 6 7 8 9 10 6 H 0.000000 7 H 2.509526 0.000000 8 H 4.280386 2.456890 0.000000 9 H 4.901033 4.230823 2.452982 0.000000 10 H 4.183583 4.836703 4.232003 2.458648 0.000000 11 C 2.161312 1.073911 2.140681 3.351374 3.776112 12 C 3.387750 2.136669 1.072857 2.127299 3.349150 13 C 3.830577 3.349660 2.127407 1.072867 2.136330 14 C 3.309410 3.776605 3.351622 2.141815 1.073835 15 C 3.301720 4.437947 5.088001 4.519432 2.999648 16 C 3.425983 3.672836 3.813669 3.331083 2.602209 17 C 2.946467 2.600339 3.317363 3.796099 3.682085 18 C 2.448761 2.955164 4.488216 5.091453 4.494773 19 O 2.628451 4.006375 5.317669 5.342564 4.079266 20 H 4.443803 4.427197 4.014610 3.087964 2.593582 21 H 3.737312 2.625513 3.059656 3.957350 4.406665 22 O 4.143615 5.547576 6.046050 5.078551 3.102462 23 O 2.762812 3.066517 5.037021 6.046065 5.615254 11 12 13 14 15 11 C 0.000000 12 C 1.393159 0.000000 13 C 2.381359 1.375713 0.000000 14 C 2.710046 2.380454 1.392878 0.000000 15 C 3.736294 4.201793 3.820971 2.824771 0.000000 16 C 2.931424 3.059394 2.726511 2.200000 1.482333 17 C 2.200000 2.718999 3.051327 2.942598 2.322246 18 C 2.807587 3.808193 4.213279 3.784534 2.292662 19 O 3.576678 4.459782 4.477373 3.624507 1.394941 20 H 3.670087 3.420593 2.831640 2.503679 2.202860 21 H 2.519757 2.812930 3.384414 3.657750 3.299094 22 O 4.771005 5.123044 4.496432 3.305457 1.191835 23 O 3.306067 4.485948 5.138540 4.831439 3.417697 16 17 18 19 20 16 C 0.000000 17 C 1.397494 0.000000 18 C 2.325066 1.481118 0.000000 19 O 2.312682 2.309923 1.395636 0.000000 20 H 1.065178 2.192315 3.295122 3.264153 0.000000 21 H 2.191859 1.065222 2.201486 3.266255 2.626608 22 O 2.436557 3.490511 3.418221 2.264730 2.812871 23 O 3.492674 2.436284 1.191552 2.265541 4.430108 21 22 23 21 H 0.000000 22 O 4.437175 0.000000 23 O 2.809048 4.476162 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997463 -0.815734 1.417815 2 6 0 0.914579 0.740508 1.466204 3 1 0 0.080316 -1.274516 1.753524 4 1 0 1.772912 -1.143886 2.101436 5 1 0 1.629218 1.103496 2.196546 6 1 0 -0.056874 1.074593 1.795852 7 1 0 1.153725 2.441394 0.074216 8 1 0 2.862131 1.360238 -1.321763 9 1 0 2.943674 -1.089470 -1.418750 10 1 0 1.326827 -2.389106 -0.099016 11 6 0 1.298450 1.379321 0.140102 12 6 0 2.291081 0.774352 -0.627744 13 6 0 2.338040 -0.599526 -0.681047 14 6 0 1.397516 -1.327215 0.044207 15 6 0 -1.411105 -1.168976 -0.212583 16 6 0 -0.350133 -0.686226 -1.128336 17 6 0 -0.384107 0.710730 -1.109693 18 6 0 -1.476789 1.122703 -0.198630 19 8 0 -1.974236 -0.042367 0.386996 20 1 0 -0.088399 -1.283766 -1.970385 21 1 0 -0.136195 1.342113 -1.931029 22 8 0 -1.769597 -2.273419 0.056042 23 8 0 -1.903330 2.200698 0.076661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2081819 0.8954538 0.6827106 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 823.6275934976 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= 2.84D-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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002121 0.000402 -0.001624 Ang= -0.31 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) = -605.605321472 A.U. after 11 cycles NFock= 11 Conv=0.85D-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 0.000162171 0.000474755 -0.000267001 2 6 -0.000175635 -0.000265185 0.000128260 3 1 0.000115256 -0.000084590 0.000565420 4 1 -0.000036195 0.000021682 -0.000108750 5 1 0.000009476 0.000029420 -0.000097006 6 1 0.000041536 0.000127582 0.000078327 7 1 0.000065763 0.000029308 0.000078562 8 1 -0.000060469 -0.000019847 0.000034530 9 1 -0.000028446 0.000003116 0.000051647 10 1 0.000063863 -0.000039906 0.000112380 11 6 0.000720506 -0.005738023 0.015725472 12 6 0.000297895 0.000407887 0.000082172 13 6 0.000375310 -0.000262512 -0.000074845 14 6 0.000793446 0.004632984 0.016085146 15 6 0.000050333 -0.000558032 -0.000128611 16 6 -0.001010071 -0.004506998 -0.015907834 17 6 -0.001174953 0.005532343 -0.016012075 18 6 0.000184444 -0.000227674 -0.000082389 19 8 -0.000091954 0.000187210 -0.000230557 20 1 -0.000162729 0.000004489 0.000156647 21 1 -0.000085388 0.000027592 -0.000026519 22 8 -0.000029665 0.000069121 -0.000052742 23 8 -0.000024493 0.000155278 -0.000110233 ------------------------------------------------------------------- Cartesian Forces: Max 0.016085146 RMS 0.004040190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016965356 RMS 0.002106522 Search for a local minimum. Step number 27 out of a maximum of 135 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 DE= -1.99D-05 DEPred=-1.46D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-02 DXNew= 5.0454D+00 1.1467D-01 Trust test= 1.37D+00 RLast= 3.82D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 0 1 1 0 Eigenvalues --- 0.00188 0.00638 0.01523 0.01679 0.01787 Eigenvalues --- 0.02011 0.02171 0.02353 0.02415 0.02668 Eigenvalues --- 0.02963 0.03406 0.03788 0.04451 0.04970 Eigenvalues --- 0.05567 0.05937 0.06416 0.07048 0.09669 Eigenvalues --- 0.09989 0.10382 0.12416 0.13243 0.13748 Eigenvalues --- 0.14176 0.14805 0.15530 0.15691 0.16588 Eigenvalues --- 0.18514 0.20307 0.21644 0.22821 0.23969 Eigenvalues --- 0.25139 0.25376 0.28882 0.29857 0.30659 Eigenvalues --- 0.31233 0.31919 0.33540 0.34082 0.34522 Eigenvalues --- 0.34733 0.35062 0.35083 0.35149 0.35428 Eigenvalues --- 0.35936 0.41142 0.43028 0.44032 0.47060 Eigenvalues --- 0.51363 0.57254 0.62652 0.84590 1.05958 Eigenvalues --- 1.066001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.36831845D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39830 -0.11442 -0.35524 -0.34589 0.41725 Iteration 1 RMS(Cart)= 0.01470820 RMS(Int)= 0.00029904 Iteration 2 RMS(Cart)= 0.00019815 RMS(Int)= 0.00027958 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00027958 Iteration 1 RMS(Cart)= 0.00006776 RMS(Int)= 0.00001009 Iteration 2 RMS(Cart)= 0.00000739 RMS(Int)= 0.00001062 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00001076 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94646 -0.00007 -0.00065 0.00013 -0.00040 2.94606 R2 2.03910 -0.00009 0.00048 -0.00003 0.00065 2.03975 R3 2.04958 0.00010 -0.00004 0.00007 0.00002 2.04961 R4 2.87117 0.00031 0.00201 -0.00015 0.00189 2.87306 R5 2.04917 0.00010 0.00017 0.00014 0.00031 2.04948 R6 2.03880 0.00011 -0.00021 0.00036 0.00015 2.03895 R7 2.87461 -0.00019 -0.00129 0.00008 -0.00128 2.87333 R8 4.66768 -0.00112 -0.01336 -0.00980 -0.02292 4.64476 R9 2.02940 0.00004 0.00006 0.00005 0.00011 2.02951 R10 2.02741 0.00004 0.00006 0.00003 0.00009 2.02750 R11 2.02742 0.00002 0.00011 -0.00002 0.00009 2.02751 R12 2.02925 0.00005 -0.00003 0.00021 0.00019 2.02944 R13 2.63269 -0.00039 -0.00208 0.00001 -0.00213 2.63056 R14 4.15740 -0.01697 0.00000 0.00000 0.00000 4.15740 R15 2.59972 0.00021 0.00095 0.00036 0.00130 2.60102 R16 2.63216 -0.00023 -0.00158 -0.00005 -0.00158 2.63058 R17 4.15740 -0.01582 0.00000 0.00000 0.00000 4.15740 R18 2.80120 0.00006 0.00000 -0.00048 -0.00065 2.80055 R19 2.63606 0.00005 0.00115 0.00022 0.00123 2.63728 R20 2.25224 -0.00008 -0.00017 -0.00003 -0.00020 2.25204 R21 2.64088 -0.00011 -0.00046 -0.00021 -0.00070 2.64018 R22 2.01289 0.00016 0.00005 0.00027 0.00032 2.01322 R23 2.79891 0.00019 0.00075 -0.00020 0.00067 2.79958 R24 2.01298 0.00007 -0.00032 0.00046 0.00014 2.01312 R25 2.63737 0.00007 0.00053 -0.00038 0.00012 2.63749 R26 2.25171 0.00012 0.00007 0.00009 0.00016 2.25187 A1 1.94930 0.00007 -0.00065 -0.00039 -0.00083 1.94847 A2 1.89698 -0.00017 0.00051 0.00020 0.00046 1.89744 A3 1.95849 -0.00020 -0.00028 0.00003 -0.00013 1.95836 A4 1.85767 0.00018 0.00178 -0.00013 0.00149 1.85916 A5 1.94114 -0.00029 -0.00079 -0.00069 -0.00151 1.93963 A6 1.85431 0.00044 -0.00040 0.00108 0.00076 1.85507 A7 1.89650 -0.00009 0.00077 -0.00026 0.00040 1.89690 A8 1.94595 0.00005 -0.00143 0.00168 0.00017 1.94612 A9 1.95917 0.00019 -0.00001 -0.00007 0.00028 1.95945 A10 1.85872 0.00002 0.00104 -0.00038 0.00071 1.85943 A11 1.85486 0.00000 -0.00008 0.00002 -0.00024 1.85462 A12 1.94287 -0.00018 -0.00013 -0.00108 -0.00126 1.94160 A13 1.82079 -0.00265 0.00956 0.00292 0.01424 1.83503 A14 2.02060 -0.00007 0.00068 -0.00049 0.00015 2.02076 A15 2.06908 0.00005 -0.00065 -0.00049 -0.00105 2.06803 A16 2.08479 0.00006 0.00048 0.00009 0.00053 2.08533 A17 2.09283 0.00008 0.00119 0.00005 0.00122 2.09404 A18 2.09686 0.00000 -0.00076 -0.00005 -0.00084 2.09603 A19 2.07070 -0.00009 -0.00044 0.00005 -0.00034 2.07035 A20 2.09667 -0.00007 -0.00056 -0.00009 -0.00071 2.09596 A21 2.09511 -0.00004 -0.00052 0.00015 -0.00044 2.09466 A22 2.06976 0.00011 0.00046 -0.00025 0.00038 2.07014 A23 2.02211 0.00001 -0.00088 0.00019 -0.00068 2.02143 A24 2.06310 -0.00010 0.00192 0.00076 0.00270 2.06580 A25 2.08475 0.00008 0.00015 0.00066 0.00074 2.08550 A26 1.64435 -0.00069 -0.00345 0.00159 -0.00149 1.64286 A27 1.50688 -0.00037 -0.01892 -0.00408 -0.02275 1.48413 A28 1.53341 0.00059 0.01627 0.00391 0.01995 1.55336 A29 1.86654 0.00003 -0.00061 -0.00066 -0.00075 1.86579 A30 2.28672 -0.00030 0.00150 -0.00034 0.00142 2.28814 A31 2.12953 0.00026 -0.00094 0.00106 -0.00064 2.12889 A32 1.87539 0.00008 0.00062 0.00076 0.00127 1.87666 A33 2.07322 -0.00003 0.00142 -0.00025 0.00123 2.07444 A34 2.18619 -0.00005 -0.00135 0.00037 -0.00101 2.18518 A35 1.87988 -0.00010 -0.00043 -0.00046 -0.00062 1.87926 A36 2.18530 0.00004 0.00086 -0.00040 0.00038 2.18568 A37 2.07272 0.00013 -0.00008 0.00064 0.00043 2.07316 A38 1.86384 0.00009 0.00016 0.00015 0.00045 1.86429 A39 2.28875 -0.00015 -0.00003 -0.00039 -0.00049 2.28827 A40 2.13022 0.00006 -0.00010 0.00019 0.00002 2.13025 A41 1.92833 -0.00013 -0.00023 0.00034 -0.00011 1.92822 D1 2.01043 0.00022 0.01919 0.00413 0.02311 2.03354 D2 -0.03288 0.00022 0.01827 0.00378 0.02190 -0.01097 D3 -2.22644 0.00027 0.01957 0.00395 0.02323 -2.20321 D4 -0.03384 0.00007 0.01706 0.00439 0.02149 -0.01235 D5 -2.07715 0.00007 0.01615 0.00404 0.02028 -2.05687 D6 2.01248 0.00011 0.01745 0.00421 0.02161 2.03408 D7 -2.07938 -0.00026 0.01740 0.00293 0.02034 -2.05904 D8 2.16050 -0.00026 0.01648 0.00257 0.01913 2.17963 D9 -0.03306 -0.00021 0.01778 0.00275 0.02046 -0.01260 D10 1.41302 0.00081 0.01448 0.00267 0.01782 1.43084 D11 -2.80230 0.00076 0.01583 0.00262 0.01883 -2.78347 D12 -0.78989 0.00124 0.01598 0.00347 0.01981 -0.77008 D13 -2.98391 0.00014 -0.01168 0.00127 -0.01052 -2.99443 D14 0.65282 0.00012 -0.01409 -0.00218 -0.01633 0.63649 D15 -0.78609 -0.00014 -0.01338 0.00024 -0.01291 -0.79900 D16 2.85064 -0.00016 -0.01580 -0.00321 -0.01872 2.83192 D17 1.22841 0.00017 -0.01189 0.00035 -0.01149 1.21692 D18 -1.41805 0.00016 -0.01431 -0.00310 -0.01730 -1.43534 D19 3.02404 0.00000 -0.01329 -0.00053 -0.01377 3.01027 D20 -0.60350 0.00010 -0.01210 -0.00234 -0.01435 -0.61785 D21 -1.18814 0.00000 -0.01242 -0.00087 -0.01329 -1.20142 D22 1.46751 0.00009 -0.01123 -0.00268 -0.01387 1.45365 D23 0.82880 -0.00008 -0.01130 -0.00187 -0.01323 0.81557 D24 -2.79874 0.00002 -0.01011 -0.00368 -0.01381 -2.81255 D25 0.13728 0.00087 -0.02109 -0.00415 -0.02561 0.11168 D26 -1.72579 0.00082 -0.02202 -0.00318 -0.02372 -1.74950 D27 2.42332 0.00059 -0.01752 -0.00421 -0.02277 2.40055 D28 -2.70279 -0.00006 -0.00104 0.00154 0.00048 -2.70231 D29 0.66619 0.00000 -0.00087 0.00131 0.00041 0.66660 D30 -0.06527 0.00000 0.00023 -0.00050 -0.00025 -0.06552 D31 -2.97948 0.00007 0.00041 -0.00073 -0.00032 -2.97980 D32 -0.00315 -0.00001 0.00318 -0.00206 0.00115 -0.00200 D33 -2.92284 0.00003 0.00620 -0.00109 0.00507 -2.91777 D34 2.91052 -0.00006 0.00326 -0.00181 0.00149 2.91201 D35 -0.00917 -0.00003 0.00628 -0.00084 0.00541 -0.00376 D36 2.69300 0.00000 0.00425 0.00218 0.00644 2.69944 D37 0.06466 0.00001 0.00201 -0.00126 0.00079 0.06545 D38 -0.67029 -0.00004 0.00123 0.00119 0.00249 -0.66781 D39 2.98455 -0.00003 -0.00100 -0.00226 -0.00316 2.98139 D40 -1.59680 0.00036 0.01530 0.00392 0.01895 -1.57785 D41 2.07403 0.00037 0.01470 0.00236 0.01689 2.09093 D42 -0.07051 -0.00023 -0.00544 0.00009 -0.00536 -0.07588 D43 -2.68287 -0.00022 -0.00604 -0.00147 -0.00741 -2.69028 D44 3.10117 0.00020 -0.00366 -0.00263 -0.00642 3.09475 D45 0.48882 0.00021 -0.00426 -0.00419 -0.00847 0.48034 D46 1.76108 -0.00062 -0.00752 -0.00018 -0.00726 1.75382 D47 0.13277 0.00021 0.00177 -0.00064 0.00110 0.13387 D48 -3.03560 -0.00018 0.00023 0.00175 0.00209 -3.03351 D49 -0.01354 0.00015 0.00671 0.00049 0.00729 -0.00624 D50 -2.58801 0.00000 0.00618 0.00067 0.00686 -2.58115 D51 2.55537 0.00015 0.00850 0.00195 0.01044 2.56581 D52 -0.01910 0.00000 0.00797 0.00213 0.01001 -0.00910 D53 0.09279 -0.00002 -0.00562 -0.00086 -0.00663 0.08616 D54 -3.07836 -0.00016 -0.00448 -0.00254 -0.00706 -3.08541 D55 2.70999 0.00009 -0.00476 -0.00139 -0.00622 2.70377 D56 -0.46115 -0.00005 -0.00362 -0.00307 -0.00665 -0.46780 D57 -0.14080 -0.00012 0.00226 0.00088 0.00325 -0.13755 D58 3.02705 0.00000 0.00125 0.00238 0.00364 3.03069 Item Value Threshold Converged? Maximum Force 0.000713 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.044056 0.001800 NO RMS Displacement 0.014624 0.001200 NO Predicted change in Energy=-1.119788D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.290747 -0.855269 -0.484796 2 6 0 1.306734 0.702389 -0.422388 3 1 0 2.144261 -1.282600 0.019174 4 1 0 1.359563 -1.162703 -1.522639 5 1 0 1.395340 1.089645 -1.431547 6 1 0 2.163078 1.067610 0.123009 7 1 0 0.008422 2.327585 0.325221 8 1 0 -2.105928 1.167797 -0.147531 9 1 0 -2.126374 -1.283179 -0.224873 10 1 0 -0.029425 -2.505804 0.163254 11 6 0 0.012747 1.269834 0.139337 12 6 0 -1.182155 0.622302 -0.161770 13 6 0 -1.193605 -0.753334 -0.206223 14 6 0 -0.008602 -1.438342 0.047382 15 6 0 1.540177 -1.300864 2.401617 16 6 0 0.148076 -0.852530 2.162158 17 6 0 0.141290 0.543686 2.212061 18 6 0 1.525791 0.990474 2.491884 19 8 0 2.327758 -0.151799 2.485493 20 1 0 -0.654787 -1.481932 2.469125 21 1 0 -0.670183 1.142398 2.555448 22 8 0 2.006976 -2.393784 2.490162 23 8 0 1.977054 2.079045 2.669018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558990 0.000000 3 H 1.079391 2.199230 0.000000 4 H 1.084605 2.166082 1.734161 0.000000 5 H 2.165634 1.084537 2.879761 2.254474 0.000000 6 H 2.197237 1.078967 2.352578 2.885843 1.733941 7 H 3.525769 2.210383 4.205818 4.174000 2.557785 8 H 3.967864 3.455200 4.908803 4.396792 3.730104 9 H 3.453605 3.970859 4.277603 3.721621 4.414615 10 H 2.210676 3.524316 2.498380 2.564262 4.183372 11 C 2.557125 1.520503 3.327568 3.239338 2.100406 12 C 2.898760 2.503777 3.837504 3.390949 2.911051 13 C 2.501999 2.901301 3.387075 2.901585 3.405969 14 C 1.520360 2.556075 2.158673 2.100670 3.247923 15 C 2.931237 3.470233 2.457902 3.930839 4.519807 16 C 2.883066 3.231120 2.960084 3.891225 4.271115 17 C 3.248287 2.885094 3.486541 4.282982 3.891862 18 C 3.510362 2.936658 3.415211 4.558530 3.926851 19 O 3.223799 3.198109 2.719396 4.245522 4.213525 20 H 3.592139 4.120640 3.725140 4.482599 5.102085 21 H 4.132676 3.601294 4.498267 5.105307 4.490578 22 O 3.424965 4.308082 2.712813 4.247031 5.280926 23 O 4.362082 3.449826 4.283723 5.334811 4.258161 6 7 8 9 10 6 H 0.000000 7 H 2.504189 0.000000 8 H 4.278743 2.457454 0.000000 9 H 4.903736 4.230552 2.452281 0.000000 10 H 4.192610 4.836250 4.231288 2.458181 0.000000 11 C 2.159880 1.073969 2.140441 3.350576 3.775949 12 C 3.386736 2.136030 1.072905 2.127531 3.349548 13 C 3.832955 3.349532 2.127563 1.072913 2.136113 14 C 3.316882 3.776200 3.350930 2.140832 1.073935 15 C 3.345104 4.452340 5.087880 4.510251 2.987608 16 C 3.450405 3.675183 3.807482 3.325132 2.600085 17 C 2.954024 2.600022 3.317707 3.797155 3.677791 18 C 2.454313 2.963900 4.493032 5.088082 4.479418 19 O 2.663720 4.024107 5.322755 5.335298 4.060844 20 H 4.465959 4.421379 3.996719 3.076150 2.599315 21 H 3.734932 2.615165 3.060736 3.966624 4.409371 22 O 4.196311 5.565295 6.046343 5.068475 3.094185 23 O 2.745863 3.070940 5.043220 6.042953 5.596933 11 12 13 14 15 11 C 0.000000 12 C 1.392032 0.000000 13 C 2.380736 1.376402 0.000000 14 C 2.709821 2.380594 1.392043 0.000000 15 C 3.749592 4.204832 3.817614 2.821354 0.000000 16 C 2.935055 3.057006 2.723817 2.200000 1.481988 17 C 2.200000 2.718963 3.051607 2.938833 2.322753 18 C 2.811018 3.809252 4.209010 3.772148 2.293160 19 O 3.589535 4.463936 4.472938 3.613607 1.395589 20 H 3.666842 3.409916 2.824654 2.506850 2.203455 21 H 2.514006 2.813519 3.390369 3.659004 3.298316 22 O 4.788050 5.128359 4.495028 3.307959 1.191728 23 O 3.303424 4.485094 5.132491 4.815373 3.418500 16 17 18 19 20 16 C 0.000000 17 C 1.397124 0.000000 18 C 2.324539 1.481473 0.000000 19 O 2.312268 2.310651 1.395701 0.000000 20 H 1.065348 2.191563 3.296700 3.265747 0.000000 21 H 2.191795 1.065298 2.202140 3.266113 2.625795 22 O 2.436916 3.490968 3.418296 2.264823 2.813699 23 O 3.492306 2.436425 1.191638 2.265687 4.432505 21 22 23 21 H 0.000000 22 O 4.435767 0.000000 23 O 2.810351 4.476503 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972748 -0.798680 1.431382 2 6 0 0.937309 0.759729 1.454954 3 1 0 0.036987 -1.223147 1.761932 4 1 0 1.729836 -1.140156 2.128936 5 1 0 1.669943 1.113105 2.172305 6 1 0 -0.020640 1.128588 1.787287 7 1 0 1.200585 2.428313 0.029364 8 1 0 2.884132 1.287616 -1.350332 9 1 0 2.920746 -1.163949 -1.396916 10 1 0 1.278556 -2.406579 -0.054629 11 6 0 1.326389 1.365228 0.115582 12 6 0 2.304269 0.727397 -0.642491 13 6 0 2.325612 -0.648604 -0.667959 14 6 0 1.371100 -1.343826 0.069168 15 6 0 -1.430213 -1.155746 -0.208870 16 6 0 -0.359514 -0.693319 -1.123231 17 6 0 -0.373275 0.703711 -1.114676 18 6 0 -1.457239 1.137247 -0.202628 19 8 0 -1.975173 -0.017193 0.386433 20 1 0 -0.100398 -1.299814 -1.959884 21 1 0 -0.118798 1.325850 -1.941141 22 8 0 -1.809591 -2.252530 0.061969 23 8 0 -1.863243 2.223643 0.071059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2078363 0.8957361 0.6828353 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 823.6550900848 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= 2.83D-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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.005631 0.000066 0.007764 Ang= 1.10 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) = -605.605341040 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 -0.000072175 0.000107651 0.000240618 2 6 0.000021194 -0.000322063 0.000123403 3 1 0.000000220 0.000018661 0.000016533 4 1 0.000005399 0.000002214 0.000009768 5 1 0.000053384 0.000014931 0.000007478 6 1 0.000118912 0.000186419 0.000066750 7 1 0.000047665 -0.000015644 0.000053622 8 1 -0.000004032 0.000010831 0.000019275 9 1 0.000000823 -0.000004488 -0.000019988 10 1 0.000029224 0.000009710 -0.000005467 11 6 0.001011075 -0.005287818 0.015564294 12 6 -0.000162017 -0.000200026 -0.000112925 13 6 -0.000034694 0.000090875 -0.000088258 14 6 0.001316875 0.004324638 0.015762258 15 6 0.000328064 -0.000101341 0.000114900 16 6 -0.001244527 -0.004264072 -0.015713515 17 6 -0.001093537 0.005600089 -0.015480917 18 6 0.000234098 -0.000264294 -0.000090436 19 8 -0.000395076 0.000146033 -0.000378074 20 1 0.000067136 -0.000013019 0.000100777 21 1 -0.000007903 -0.000038058 0.000036082 22 8 -0.000178478 -0.000032994 -0.000143026 23 8 -0.000041630 0.000031765 -0.000083152 ------------------------------------------------------------------- Cartesian Forces: Max 0.015762258 RMS 0.003956278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016683959 RMS 0.002050915 Search for a local minimum. Step number 28 out of a maximum of 135 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 22 23 24 25 26 27 28 DE= -1.96D-05 DEPred=-1.12D-05 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D+00 3.3633D-01 Trust test= 1.75D+00 RLast= 1.12D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00144 0.00612 0.01520 0.01667 0.01770 Eigenvalues --- 0.02005 0.02166 0.02370 0.02418 0.02667 Eigenvalues --- 0.02955 0.03273 0.03813 0.04240 0.04962 Eigenvalues --- 0.05550 0.05830 0.06427 0.07057 0.08922 Eigenvalues --- 0.09700 0.10205 0.12373 0.13447 0.13927 Eigenvalues --- 0.14184 0.14991 0.15487 0.15707 0.16351 Eigenvalues --- 0.18373 0.20165 0.21723 0.22763 0.24013 Eigenvalues --- 0.25069 0.25352 0.28829 0.29942 0.30665 Eigenvalues --- 0.31345 0.31949 0.33493 0.34091 0.34483 Eigenvalues --- 0.34743 0.35062 0.35085 0.35149 0.35358 Eigenvalues --- 0.35946 0.41963 0.43084 0.44594 0.49116 Eigenvalues --- 0.51397 0.60358 0.62812 0.80889 1.05975 Eigenvalues --- 1.066801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.12328028D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.57514 -0.27095 -0.62455 0.49719 -0.17683 Iteration 1 RMS(Cart)= 0.00536332 RMS(Int)= 0.00007819 Iteration 2 RMS(Cart)= 0.00001993 RMS(Int)= 0.00007707 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007707 Iteration 1 RMS(Cart)= 0.00002102 RMS(Int)= 0.00000326 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94606 -0.00002 0.00026 -0.00078 -0.00056 2.94551 R2 2.03975 -0.00064 0.00042 -0.00038 -0.00001 2.03974 R3 2.04961 -0.00001 0.00006 -0.00012 -0.00007 2.04954 R4 2.87306 0.00007 0.00007 0.00009 0.00015 2.87322 R5 2.04948 0.00000 0.00003 0.00008 0.00011 2.04958 R6 2.03895 0.00019 0.00018 0.00014 0.00032 2.03927 R7 2.87333 0.00001 -0.00064 0.00022 -0.00040 2.87294 R8 4.64476 -0.00114 -0.01164 -0.00548 -0.01719 4.62757 R9 2.02951 -0.00001 0.00009 -0.00007 0.00002 2.02953 R10 2.02750 0.00001 0.00001 0.00001 0.00002 2.02752 R11 2.02751 0.00000 0.00000 0.00001 0.00002 2.02753 R12 2.02944 -0.00001 0.00007 -0.00004 0.00003 2.02947 R13 2.63056 0.00013 -0.00093 -0.00004 -0.00096 2.62960 R14 4.15740 -0.01668 0.00000 0.00000 0.00000 4.15740 R15 2.60102 -0.00008 0.00083 -0.00041 0.00042 2.60144 R16 2.63058 0.00014 -0.00104 0.00025 -0.00080 2.62978 R17 4.15740 -0.01527 0.00000 0.00000 0.00000 4.15740 R18 2.80055 0.00016 0.00001 0.00015 0.00021 2.80076 R19 2.63728 -0.00019 0.00075 -0.00023 0.00055 2.63783 R20 2.25204 -0.00005 0.00002 -0.00021 -0.00019 2.25185 R21 2.64018 -0.00004 -0.00024 -0.00020 -0.00043 2.63976 R22 2.01322 -0.00001 0.00000 0.00003 0.00004 2.01325 R23 2.79958 0.00005 0.00005 0.00012 0.00013 2.79971 R24 2.01312 0.00000 -0.00002 -0.00012 -0.00014 2.01298 R25 2.63749 -0.00017 -0.00016 -0.00051 -0.00067 2.63682 R26 2.25187 0.00000 0.00008 0.00003 0.00011 2.25198 A1 1.94847 0.00015 0.00093 -0.00018 0.00068 1.94915 A2 1.89744 -0.00014 -0.00002 0.00002 0.00008 1.89752 A3 1.95836 -0.00006 0.00012 -0.00001 0.00009 1.95845 A4 1.85916 0.00006 0.00004 -0.00006 0.00003 1.85919 A5 1.93963 -0.00035 -0.00115 0.00042 -0.00072 1.93891 A6 1.85507 0.00037 0.00005 -0.00020 -0.00019 1.85488 A7 1.89690 -0.00008 -0.00034 -0.00012 -0.00043 1.89647 A8 1.94612 0.00012 0.00144 0.00033 0.00179 1.94792 A9 1.95945 0.00009 -0.00007 -0.00001 -0.00018 1.95926 A10 1.85943 -0.00003 -0.00038 -0.00060 -0.00100 1.85843 A11 1.85462 -0.00001 -0.00024 -0.00018 -0.00037 1.85425 A12 1.94160 -0.00009 -0.00051 0.00051 0.00000 1.94160 A13 1.83503 -0.00278 0.00354 0.00018 0.00324 1.83827 A14 2.02076 -0.00004 -0.00021 -0.00001 -0.00023 2.02053 A15 2.06803 0.00000 0.00017 -0.00018 -0.00005 2.06799 A16 2.08533 0.00007 0.00052 0.00018 0.00071 2.08604 A17 2.09404 0.00002 0.00055 -0.00015 0.00040 2.09445 A18 2.09603 0.00004 -0.00041 0.00001 -0.00040 2.09563 A19 2.07035 -0.00008 0.00003 -0.00031 -0.00030 2.07006 A20 2.09596 -0.00004 -0.00019 -0.00017 -0.00034 2.09562 A21 2.09466 -0.00004 -0.00009 0.00025 0.00018 2.09484 A22 2.07014 0.00009 0.00000 0.00011 0.00006 2.07020 A23 2.02143 0.00001 -0.00054 0.00006 -0.00048 2.02095 A24 2.06580 -0.00008 0.00007 0.00076 0.00083 2.06663 A25 2.08550 0.00001 0.00000 0.00057 0.00059 2.08609 A26 1.64286 -0.00055 0.00164 0.00226 0.00378 1.64664 A27 1.48413 -0.00025 -0.00540 -0.00606 -0.01153 1.47260 A28 1.55336 0.00036 0.00150 0.00196 0.00353 1.55689 A29 1.86579 0.00001 -0.00077 -0.00009 -0.00100 1.86479 A30 2.28814 -0.00034 0.00021 0.00013 0.00025 2.28839 A31 2.12889 0.00032 0.00052 -0.00006 0.00067 2.12957 A32 1.87666 -0.00005 0.00061 0.00004 0.00067 1.87733 A33 2.07444 -0.00011 0.00023 0.00024 0.00046 2.07490 A34 2.18518 0.00008 -0.00031 0.00028 -0.00001 2.18517 A35 1.87926 -0.00006 -0.00006 -0.00032 -0.00046 1.87880 A36 2.18568 0.00002 0.00015 0.00028 0.00045 2.18613 A37 2.07316 0.00010 0.00061 0.00058 0.00123 2.07438 A38 1.86429 0.00007 -0.00003 0.00027 0.00020 1.86449 A39 2.28827 -0.00010 -0.00025 -0.00009 -0.00032 2.28795 A40 2.13025 0.00004 0.00027 -0.00020 0.00009 2.13033 A41 1.92822 0.00001 0.00032 -0.00017 0.00020 1.92842 D1 2.03354 0.00014 0.00466 0.00127 0.00599 2.03953 D2 -0.01097 0.00016 0.00450 0.00189 0.00643 -0.00455 D3 -2.20321 0.00013 0.00411 0.00096 0.00516 -2.19805 D4 -0.01235 0.00007 0.00408 0.00143 0.00550 -0.00685 D5 -2.05687 0.00009 0.00392 0.00205 0.00594 -2.05093 D6 2.03408 0.00006 0.00353 0.00113 0.00467 2.03876 D7 -2.05904 -0.00026 0.00395 0.00168 0.00563 -2.05341 D8 2.17963 -0.00024 0.00379 0.00229 0.00607 2.18570 D9 -0.01260 -0.00027 0.00340 0.00137 0.00480 -0.00781 D10 1.43084 0.00070 0.00185 0.00272 0.00436 1.43520 D11 -2.78347 0.00065 0.00236 0.00261 0.00485 -2.77862 D12 -0.77008 0.00094 0.00185 0.00255 0.00428 -0.76580 D13 -2.99443 0.00009 -0.00309 0.00110 -0.00195 -2.99639 D14 0.63649 0.00021 -0.00218 -0.00190 -0.00406 0.63243 D15 -0.79900 -0.00004 -0.00266 0.00118 -0.00155 -0.80055 D16 2.83192 0.00008 -0.00175 -0.00182 -0.00365 2.82827 D17 1.21692 0.00006 -0.00317 0.00120 -0.00198 1.21494 D18 -1.43534 0.00019 -0.00226 -0.00179 -0.00409 -1.43943 D19 3.01027 0.00006 -0.00312 -0.00153 -0.00466 3.00560 D20 -0.61785 0.00015 -0.00204 -0.00150 -0.00356 -0.62142 D21 -1.20142 0.00001 -0.00372 -0.00179 -0.00552 -1.20694 D22 1.45365 0.00009 -0.00264 -0.00177 -0.00442 1.44923 D23 0.81557 -0.00009 -0.00457 -0.00236 -0.00691 0.80866 D24 -2.81255 0.00000 -0.00348 -0.00233 -0.00581 -2.81836 D25 0.11168 0.00058 -0.00200 -0.00400 -0.00595 0.10573 D26 -1.74950 0.00055 -0.00025 -0.00345 -0.00409 -1.75359 D27 2.40055 0.00025 -0.00191 -0.00362 -0.00523 2.39532 D28 -2.70231 -0.00004 -0.00067 -0.00018 -0.00084 -2.70315 D29 0.66660 0.00001 -0.00139 0.00203 0.00065 0.66726 D30 -0.06552 0.00001 0.00024 -0.00021 0.00002 -0.06550 D31 -2.97980 0.00007 -0.00048 0.00200 0.00152 -2.97828 D32 -0.00200 0.00002 0.00087 0.00059 0.00145 -0.00055 D33 -2.91777 -0.00001 0.00228 -0.00038 0.00192 -2.91585 D34 2.91201 -0.00003 0.00172 -0.00165 0.00006 2.91206 D35 -0.00376 -0.00007 0.00313 -0.00262 0.00053 -0.00323 D36 2.69944 -0.00009 0.00017 0.00162 0.00178 2.70122 D37 0.06545 0.00004 0.00126 -0.00135 -0.00010 0.06535 D38 -0.66781 -0.00005 -0.00126 0.00253 0.00125 -0.66656 D39 2.98139 0.00008 -0.00017 -0.00044 -0.00063 2.98076 D40 -1.57785 0.00008 0.00292 0.00350 0.00650 -1.57135 D41 2.09093 0.00019 0.00214 0.00252 0.00472 2.09564 D42 -0.07588 -0.00034 -0.00232 -0.00216 -0.00448 -0.08036 D43 -2.69028 -0.00023 -0.00309 -0.00314 -0.00626 -2.69655 D44 3.09475 0.00012 -0.00050 -0.00109 -0.00155 3.09320 D45 0.48034 0.00023 -0.00127 -0.00207 -0.00334 0.47701 D46 1.75382 -0.00037 0.00160 0.00277 0.00428 1.75810 D47 0.13387 0.00028 0.00147 0.00222 0.00368 0.13755 D48 -3.03351 -0.00014 -0.00016 0.00127 0.00108 -3.03244 D49 -0.00624 0.00027 0.00230 0.00130 0.00357 -0.00267 D50 -2.58115 0.00013 0.00087 0.00019 0.00105 -2.58009 D51 2.56581 0.00007 0.00336 0.00234 0.00571 2.57151 D52 -0.00910 -0.00007 0.00194 0.00122 0.00319 -0.00591 D53 0.08616 -0.00010 -0.00143 0.00003 -0.00136 0.08479 D54 -3.08541 -0.00015 -0.00211 -0.00062 -0.00272 -3.08813 D55 2.70377 0.00000 -0.00027 0.00097 0.00072 2.70449 D56 -0.46780 -0.00005 -0.00095 0.00033 -0.00063 -0.46844 D57 -0.13755 -0.00012 -0.00012 -0.00145 -0.00159 -0.13914 D58 3.03069 -0.00008 0.00050 -0.00088 -0.00038 3.03031 Item Value Threshold Converged? Maximum Force 0.000558 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.026384 0.001800 NO RMS Displacement 0.005364 0.001200 NO Predicted change in Energy=-8.040937D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.293544 -0.852323 -0.479885 2 6 0 1.305946 0.705206 -0.420874 3 1 0 2.145494 -1.277387 0.028619 4 1 0 1.367088 -1.161969 -1.516707 5 1 0 1.392062 1.090072 -1.431223 6 1 0 2.162056 1.075511 0.121786 7 1 0 0.006039 2.327943 0.328323 8 1 0 -2.107111 1.165875 -0.146973 9 1 0 -2.124095 -1.284605 -0.226431 10 1 0 -0.025803 -2.504640 0.164499 11 6 0 0.011139 1.270519 0.140540 12 6 0 -1.182349 0.622052 -0.161802 13 6 0 -1.191879 -0.753807 -0.206703 14 6 0 -0.006725 -1.437162 0.048324 15 6 0 1.536252 -1.304740 2.400271 16 6 0 0.144602 -0.852993 2.163944 17 6 0 0.140574 0.543047 2.212745 18 6 0 1.527792 0.986990 2.483882 19 8 0 2.326917 -0.156828 2.475321 20 1 0 -0.659417 -1.480576 2.471675 21 1 0 -0.668267 1.143891 2.558382 22 8 0 2.000496 -2.398557 2.489808 23 8 0 1.982600 2.075103 2.655056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558696 0.000000 3 H 1.079386 2.199446 0.000000 4 H 1.084569 2.165856 1.734148 0.000000 5 H 2.165098 1.084593 2.881608 2.253801 0.000000 6 H 2.198378 1.079134 2.354800 2.884952 1.733476 7 H 3.524906 2.210052 4.203033 4.175652 2.559177 8 H 3.968427 3.454880 4.907648 4.400578 3.728171 9 H 3.454180 3.970181 4.277205 3.724004 4.410666 10 H 2.210443 3.524107 2.497828 2.563077 4.180745 11 C 2.556550 1.520292 3.325630 3.240688 2.099987 12 C 2.899139 2.503127 3.836492 3.393836 2.908275 13 C 2.502331 2.900641 3.386380 2.903621 3.402365 14 C 1.520441 2.555972 2.158231 2.100575 3.245393 15 C 2.925557 3.471568 2.448807 3.923228 4.520648 16 C 2.882689 3.233881 2.956905 3.890646 4.272807 17 C 3.244480 2.884499 3.479093 4.280213 3.891524 18 C 3.495978 2.926811 3.396656 4.544069 3.918813 19 O 3.206995 3.189582 2.697205 4.227040 4.205924 20 H 3.594505 4.123971 3.725229 4.485022 5.103862 21 H 4.130937 3.600823 4.492163 5.105488 4.490523 22 O 3.421943 4.311359 2.708412 4.240580 5.283485 23 O 4.344247 3.434505 4.261912 5.316117 4.244608 6 7 8 9 10 6 H 0.000000 7 H 2.501929 0.000000 8 H 4.278573 2.457989 0.000000 9 H 4.905353 4.230333 2.451827 0.000000 10 H 4.195955 4.835464 4.231021 2.458483 0.000000 11 C 2.159820 1.073981 2.140234 3.350007 3.775416 12 C 3.386900 2.136013 1.072916 2.127534 3.349668 13 C 3.834473 3.349394 2.127533 1.072922 2.136104 14 C 3.320020 3.775523 3.350457 2.140565 1.073951 15 C 3.353911 4.453190 5.085911 4.505342 2.979674 16 C 3.458274 3.675195 3.806098 3.323727 2.598991 17 C 2.956690 2.599037 3.317871 3.797184 3.675784 18 C 2.447371 2.959783 4.490648 5.083524 4.470423 19 O 2.661760 4.021214 5.318513 5.327555 4.048137 20 H 4.473955 4.420588 3.994601 3.076273 2.602545 21 H 3.735291 2.613394 3.064262 3.971424 4.410807 22 O 4.207468 5.566837 6.044025 5.062716 3.086132 23 O 2.729258 3.063398 5.040219 6.037843 5.586646 11 12 13 14 15 11 C 0.000000 12 C 1.391523 0.000000 13 C 2.380278 1.376624 0.000000 14 C 2.709309 2.380463 1.391618 0.000000 15 C 3.750241 4.203278 3.813468 2.816020 0.000000 16 C 2.936201 3.057066 2.723231 2.200000 1.482098 17 C 2.200000 2.719346 3.051391 2.937285 2.323231 18 C 2.805686 3.804956 4.203122 3.763402 2.293270 19 O 3.584878 4.458254 4.464478 3.602146 1.395881 20 H 3.667745 3.410235 2.825848 2.510084 2.203856 21 H 2.514674 2.817091 3.394278 3.660582 3.298590 22 O 4.789438 5.126951 4.490839 3.303644 1.191628 23 O 3.294967 4.479169 5.125399 4.805047 3.418695 16 17 18 19 20 16 C 0.000000 17 C 1.396899 0.000000 18 C 2.324030 1.481545 0.000000 19 O 2.311731 2.310599 1.395348 0.000000 20 H 1.065366 2.191365 3.297410 3.266575 0.000000 21 H 2.191776 1.065224 2.202916 3.266480 2.625913 22 O 2.437067 3.491291 3.418394 2.265416 2.813923 23 O 3.491873 2.436370 1.191697 2.265475 4.433592 21 22 23 21 H 0.000000 22 O 4.435757 0.000000 23 O 2.811334 4.476747 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.958318 -0.793248 1.435312 2 6 0 0.937125 0.765229 1.450567 3 1 0 0.016947 -1.208021 1.762201 4 1 0 1.708246 -1.138067 2.138872 5 1 0 1.673025 1.115292 2.166283 6 1 0 -0.016810 1.146462 1.781022 7 1 0 1.212753 2.422802 0.015015 8 1 0 2.893048 1.262875 -1.353521 9 1 0 2.914429 -1.188668 -1.384021 10 1 0 1.259393 -2.412131 -0.039352 11 6 0 1.332980 1.359672 0.108470 12 6 0 2.308409 0.711273 -0.642831 13 6 0 2.320632 -0.665193 -0.659769 14 6 0 1.359456 -1.349339 0.078259 15 6 0 -1.434831 -1.150852 -0.209024 16 6 0 -0.362354 -0.695850 -1.125203 17 6 0 -0.368605 0.701027 -1.120675 18 6 0 -1.446634 1.142385 -0.205234 19 8 0 -1.969133 -0.007611 0.387639 20 1 0 -0.105210 -1.306131 -1.959732 21 1 0 -0.112254 1.319751 -1.949027 22 8 0 -1.820472 -2.244835 0.063846 23 8 0 -1.844213 2.231847 0.068893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2075583 0.8983457 0.6844302 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 824.0977206468 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= 2.82D-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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001867 0.000621 0.002764 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) = -605.605350448 A.U. after 11 cycles NFock= 11 Conv=0.79D-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 -0.000034974 -0.000088480 0.000329880 2 6 0.000136263 -0.000150217 -0.000115616 3 1 0.000044628 0.000129067 -0.000160845 4 1 0.000010595 0.000013886 -0.000000303 5 1 0.000001798 0.000023066 0.000009280 6 1 0.000009928 -0.000001696 0.000014488 7 1 -0.000000884 -0.000018174 -0.000002964 8 1 0.000017784 0.000036754 -0.000022795 9 1 0.000021486 -0.000028043 -0.000015439 10 1 -0.000019214 0.000014532 -0.000047489 11 6 0.001145149 -0.005012818 0.015511536 12 6 -0.000391433 -0.000411145 -0.000011738 13 6 -0.000249549 0.000173999 -0.000224884 14 6 0.001335591 0.004101992 0.015668232 15 6 0.000040133 0.000307799 -0.000193435 16 6 -0.001111949 -0.004248129 -0.015492007 17 6 -0.000662654 0.005482641 -0.015302483 18 6 -0.000005651 -0.000090038 0.000118766 19 8 -0.000233619 -0.000184470 -0.000060912 20 1 0.000068673 -0.000031192 0.000010348 21 1 -0.000040654 0.000022410 -0.000014504 22 8 -0.000075141 -0.000063877 0.000029036 23 8 -0.000006305 0.000022132 -0.000026151 ------------------------------------------------------------------- Cartesian Forces: Max 0.015668232 RMS 0.003912188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016422333 RMS 0.002023305 Search for a local minimum. Step number 29 out of a maximum of 135 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 22 23 24 25 26 27 28 29 DE= -9.41D-06 DEPred=-8.04D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-02 DXNew= 5.0454D+00 1.1150D-01 Trust test= 1.17D+00 RLast= 3.72D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00122 0.00663 0.01552 0.01610 0.01791 Eigenvalues --- 0.02006 0.02162 0.02350 0.02493 0.02675 Eigenvalues --- 0.02993 0.03267 0.03794 0.04158 0.04959 Eigenvalues --- 0.05549 0.05649 0.06376 0.07045 0.08368 Eigenvalues --- 0.09675 0.10229 0.12406 0.13254 0.13782 Eigenvalues --- 0.14204 0.14858 0.15510 0.15738 0.16547 Eigenvalues --- 0.18031 0.20165 0.21621 0.22896 0.23885 Eigenvalues --- 0.25024 0.25349 0.29050 0.29881 0.30671 Eigenvalues --- 0.31341 0.31893 0.33486 0.34097 0.34406 Eigenvalues --- 0.34750 0.35060 0.35095 0.35141 0.35363 Eigenvalues --- 0.35938 0.42121 0.42693 0.44858 0.48246 Eigenvalues --- 0.51447 0.60653 0.65050 0.93564 1.06005 Eigenvalues --- 1.068261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.77116305D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01493 0.15112 -0.22894 -0.03054 0.09343 Iteration 1 RMS(Cart)= 0.00647156 RMS(Int)= 0.00002080 Iteration 2 RMS(Cart)= 0.00002741 RMS(Int)= 0.00001224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001224 Iteration 1 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94551 0.00001 -0.00005 -0.00024 -0.00030 2.94521 R2 2.03974 -0.00046 0.00003 -0.00015 -0.00012 2.03962 R3 2.04954 0.00000 0.00002 -0.00002 0.00000 2.04954 R4 2.87322 0.00023 0.00034 -0.00005 0.00029 2.87351 R5 2.04958 0.00000 0.00007 0.00001 0.00008 2.04967 R6 2.03927 0.00001 0.00013 -0.00006 0.00007 2.03933 R7 2.87294 0.00019 -0.00020 0.00023 0.00002 2.87296 R8 4.62757 -0.00088 0.00237 -0.00521 -0.00286 4.62472 R9 2.02953 -0.00002 0.00001 -0.00006 -0.00005 2.02947 R10 2.02752 0.00000 0.00003 -0.00001 0.00002 2.02753 R11 2.02753 0.00000 0.00002 -0.00003 -0.00001 2.02752 R12 2.02947 -0.00002 0.00003 -0.00007 -0.00004 2.02944 R13 2.62960 0.00038 -0.00008 0.00041 0.00033 2.62992 R14 4.15740 -0.01642 0.00000 0.00000 0.00000 4.15740 R15 2.60144 -0.00012 0.00012 -0.00006 0.00006 2.60150 R16 2.62978 0.00031 -0.00001 0.00014 0.00013 2.62991 R17 4.15740 -0.01512 0.00000 0.00000 0.00000 4.15740 R18 2.80076 -0.00005 -0.00014 -0.00031 -0.00044 2.80032 R19 2.63783 -0.00028 0.00009 -0.00023 -0.00014 2.63770 R20 2.25185 0.00003 -0.00002 0.00001 -0.00001 2.25184 R21 2.63976 0.00010 -0.00003 0.00001 -0.00002 2.63973 R22 2.01325 -0.00003 0.00009 -0.00017 -0.00008 2.01317 R23 2.79971 -0.00011 0.00012 0.00002 0.00015 2.79986 R24 2.01298 0.00004 0.00008 -0.00003 0.00005 2.01303 R25 2.63682 -0.00015 -0.00006 -0.00003 -0.00009 2.63674 R26 2.25198 0.00001 0.00005 0.00003 0.00008 2.25206 A1 1.94915 0.00039 -0.00031 -0.00021 -0.00051 1.94864 A2 1.89752 -0.00018 -0.00003 -0.00035 -0.00038 1.89714 A3 1.95845 -0.00006 0.00008 0.00038 0.00045 1.95890 A4 1.85919 0.00001 -0.00001 0.00014 0.00013 1.85932 A5 1.93891 -0.00048 0.00027 0.00024 0.00051 1.93942 A6 1.85488 0.00032 0.00000 -0.00023 -0.00023 1.85466 A7 1.89647 -0.00005 0.00011 0.00024 0.00035 1.89682 A8 1.94792 0.00002 0.00042 -0.00008 0.00034 1.94826 A9 1.95926 0.00008 -0.00008 -0.00010 -0.00021 1.95906 A10 1.85843 0.00001 -0.00001 0.00002 0.00001 1.85844 A11 1.85425 0.00000 0.00000 0.00004 0.00005 1.85430 A12 1.94160 -0.00006 -0.00044 -0.00009 -0.00053 1.94108 A13 1.83827 -0.00269 0.00121 0.00119 0.00232 1.84059 A14 2.02053 0.00000 0.00002 0.00012 0.00014 2.02067 A15 2.06799 -0.00001 -0.00035 -0.00042 -0.00078 2.06721 A16 2.08604 0.00004 0.00014 -0.00007 0.00007 2.08611 A17 2.09445 -0.00001 0.00019 -0.00003 0.00016 2.09461 A18 2.09563 0.00007 -0.00009 0.00024 0.00015 2.09578 A19 2.07006 -0.00006 -0.00007 0.00022 0.00014 2.07020 A20 2.09562 0.00001 -0.00008 0.00018 0.00010 2.09572 A21 2.09484 -0.00006 -0.00009 -0.00021 -0.00029 2.09455 A22 2.07020 0.00006 0.00000 -0.00007 -0.00007 2.07013 A23 2.02095 0.00003 -0.00006 -0.00019 -0.00025 2.02071 A24 2.06663 -0.00003 0.00007 -0.00023 -0.00017 2.06646 A25 2.08609 -0.00007 0.00017 -0.00038 -0.00020 2.08588 A26 1.64664 -0.00104 -0.00076 0.00087 0.00007 1.64671 A27 1.47260 0.00039 -0.00656 -0.00412 -0.01068 1.46192 A28 1.55689 0.00040 0.00596 0.00229 0.00826 1.56516 A29 1.86479 0.00009 -0.00026 -0.00013 -0.00041 1.86438 A30 2.28839 -0.00011 0.00001 -0.00003 -0.00005 2.28835 A31 2.12957 0.00001 0.00026 0.00016 0.00045 2.13002 A32 1.87733 -0.00019 0.00036 0.00023 0.00058 1.87791 A33 2.07490 0.00003 -0.00016 -0.00022 -0.00038 2.07452 A34 2.18517 0.00007 -0.00028 0.00057 0.00030 2.18547 A35 1.87880 0.00007 -0.00029 -0.00022 -0.00052 1.87828 A36 2.18613 -0.00004 -0.00004 0.00003 -0.00001 2.18612 A37 2.07438 -0.00002 0.00023 0.00011 0.00034 2.07473 A38 1.86449 -0.00007 0.00018 -0.00004 0.00013 1.86462 A39 2.28795 0.00001 -0.00018 -0.00001 -0.00019 2.28776 A40 2.13033 0.00006 -0.00001 0.00006 0.00005 2.13038 A41 1.92842 0.00006 0.00006 0.00011 0.00016 1.92858 D1 2.03953 0.00019 0.00309 0.00236 0.00545 2.04498 D2 -0.00455 0.00020 0.00279 0.00223 0.00502 0.00047 D3 -2.19805 0.00020 0.00311 0.00250 0.00562 -2.19243 D4 -0.00685 0.00005 0.00330 0.00252 0.00582 -0.00102 D5 -2.05093 0.00006 0.00300 0.00240 0.00539 -2.04553 D6 2.03876 0.00006 0.00332 0.00267 0.00599 2.04475 D7 -2.05341 -0.00019 0.00327 0.00281 0.00608 -2.04733 D8 2.18570 -0.00018 0.00297 0.00268 0.00565 2.19134 D9 -0.00781 -0.00018 0.00329 0.00295 0.00624 -0.00156 D10 1.43520 0.00058 0.00495 0.00361 0.00855 1.44375 D11 -2.77862 0.00059 0.00473 0.00315 0.00789 -2.77073 D12 -0.76580 0.00073 0.00487 0.00308 0.00796 -0.75784 D13 -2.99639 -0.00002 -0.00168 -0.00332 -0.00500 -3.00139 D14 0.63243 0.00015 -0.00211 -0.00156 -0.00367 0.62876 D15 -0.80055 0.00007 -0.00182 -0.00311 -0.00494 -0.80549 D16 2.82827 0.00024 -0.00225 -0.00135 -0.00361 2.82466 D17 1.21494 0.00003 -0.00169 -0.00296 -0.00465 1.21029 D18 -1.43943 0.00020 -0.00212 -0.00120 -0.00332 -1.44275 D19 3.00560 0.00005 -0.00238 -0.00107 -0.00345 3.00215 D20 -0.62142 0.00012 -0.00274 -0.00185 -0.00460 -0.62601 D21 -1.20694 0.00003 -0.00230 -0.00081 -0.00311 -1.21005 D22 1.44923 0.00009 -0.00266 -0.00159 -0.00425 1.44498 D23 0.80866 0.00001 -0.00253 -0.00081 -0.00334 0.80532 D24 -2.81836 0.00007 -0.00289 -0.00159 -0.00448 -2.82283 D25 0.10573 0.00007 -0.00680 -0.00523 -0.01203 0.09370 D26 -1.75359 -0.00012 -0.00624 -0.00482 -0.01110 -1.76469 D27 2.39532 -0.00005 -0.00637 -0.00501 -0.01131 2.38401 D28 -2.70315 -0.00002 0.00051 0.00096 0.00147 -2.70168 D29 0.66726 -0.00002 0.00040 -0.00116 -0.00076 0.66650 D30 -0.06550 0.00004 0.00010 0.00020 0.00029 -0.06520 D31 -2.97828 0.00004 -0.00001 -0.00193 -0.00194 -2.98021 D32 -0.00055 0.00000 0.00018 0.00022 0.00040 -0.00016 D33 -2.91585 -0.00003 0.00102 0.00072 0.00173 -2.91412 D34 2.91206 0.00000 0.00032 0.00231 0.00263 2.91469 D35 -0.00323 -0.00003 0.00116 0.00281 0.00397 0.00074 D36 2.70122 -0.00009 0.00058 -0.00101 -0.00043 2.70079 D37 0.06535 0.00006 0.00020 0.00076 0.00096 0.06632 D38 -0.66656 -0.00005 -0.00026 -0.00145 -0.00172 -0.66828 D39 2.98076 0.00010 -0.00064 0.00031 -0.00032 2.98043 D40 -1.57135 -0.00033 0.00502 0.00354 0.00855 -1.56279 D41 2.09564 -0.00021 0.00521 0.00239 0.00761 2.10325 D42 -0.08036 -0.00022 -0.00209 -0.00052 -0.00262 -0.08297 D43 -2.69655 -0.00010 -0.00190 -0.00167 -0.00357 -2.70011 D44 3.09320 0.00006 -0.00225 -0.00027 -0.00251 3.09069 D45 0.47701 0.00019 -0.00205 -0.00141 -0.00346 0.47355 D46 1.75810 -0.00069 -0.00207 0.00018 -0.00190 1.75619 D47 0.13755 0.00029 0.00068 0.00049 0.00117 0.13872 D48 -3.03244 0.00003 0.00081 0.00026 0.00107 -3.03137 D49 -0.00267 0.00009 0.00262 0.00036 0.00298 0.00031 D50 -2.58009 0.00006 0.00272 0.00049 0.00321 -2.57688 D51 2.57151 -0.00007 0.00247 0.00128 0.00375 2.57527 D52 -0.00591 -0.00010 0.00258 0.00141 0.00399 -0.00192 D53 0.08479 0.00008 -0.00222 -0.00008 -0.00230 0.08250 D54 -3.08813 -0.00007 -0.00243 -0.00010 -0.00253 -3.09066 D55 2.70449 0.00009 -0.00241 -0.00022 -0.00262 2.70187 D56 -0.46844 -0.00006 -0.00261 -0.00024 -0.00285 -0.47129 D57 -0.13914 -0.00023 0.00088 -0.00028 0.00060 -0.13854 D58 3.03031 -0.00010 0.00107 -0.00026 0.00081 3.03112 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.021544 0.001800 NO RMS Displacement 0.006466 0.001200 NO Predicted change in Energy=-2.649027D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296160 -0.848060 -0.476781 2 6 0 1.303051 0.709531 -0.422867 3 1 0 2.148397 -1.267979 0.035367 4 1 0 1.373798 -1.160456 -1.512479 5 1 0 1.384822 1.091791 -1.434613 6 1 0 2.159065 1.085061 0.116413 7 1 0 0.000179 2.329069 0.328337 8 1 0 -2.110502 1.161472 -0.146319 9 1 0 -2.120740 -1.289174 -0.229834 10 1 0 -0.020390 -2.503954 0.163992 11 6 0 0.007795 1.271657 0.140737 12 6 0 -1.184318 0.620053 -0.161082 13 6 0 -1.190053 -0.755789 -0.208051 14 6 0 -0.003664 -1.436308 0.049175 15 6 0 1.530872 -1.310038 2.403096 16 6 0 0.141851 -0.851875 2.165130 17 6 0 0.143704 0.544206 2.212534 18 6 0 1.533602 0.981959 2.480420 19 8 0 2.327033 -0.165775 2.474305 20 1 0 -0.665163 -1.475945 2.472020 21 1 0 -0.661878 1.148741 2.559418 22 8 0 1.989333 -2.405982 2.496251 23 8 0 1.994001 2.068417 2.647409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558539 0.000000 3 H 1.079322 2.198894 0.000000 4 H 1.084569 2.165435 1.734183 0.000000 5 H 2.165254 1.084638 2.883123 2.253619 0.000000 6 H 2.198508 1.079169 2.354459 2.883102 1.733546 7 H 3.524476 2.210133 4.199932 4.177585 2.560486 8 H 3.968975 3.454428 4.906471 4.404326 3.725835 9 H 3.454095 3.969185 4.277419 3.724721 4.405617 10 H 2.210403 3.524541 2.499563 2.561114 4.178462 11 C 2.556250 1.520304 3.323105 3.242570 2.100068 12 C 2.899619 2.502707 3.835393 3.397123 2.906011 13 C 2.502396 2.899807 3.386272 2.904931 3.398233 14 C 1.520595 2.556356 2.158678 2.100538 3.243580 15 C 2.926125 3.480896 2.447294 3.921579 4.529694 16 C 2.883078 3.237916 2.955547 3.890723 4.275624 17 C 3.240212 2.883879 3.470283 4.277234 3.891261 18 C 3.485741 2.925141 3.379124 4.534173 3.919398 19 O 3.199550 3.195044 2.682384 4.218115 4.212941 20 H 3.596729 4.126808 3.727821 4.486996 5.104654 21 H 4.127909 3.598315 4.484307 5.104577 4.488263 22 O 3.427322 4.324195 2.715936 4.242657 5.296371 23 O 4.330518 3.427912 4.240064 5.302352 4.241203 6 7 8 9 10 6 H 0.000000 7 H 2.500651 0.000000 8 H 4.278325 2.458364 0.000000 9 H 4.906486 4.231021 2.452090 0.000000 10 H 4.199204 4.835861 4.230864 2.458101 0.000000 11 C 2.159484 1.073952 2.140496 3.350499 3.775788 12 C 3.386952 2.136188 1.072925 2.127619 3.349600 13 C 3.835439 3.349733 2.127657 1.072918 2.136027 14 C 3.322532 3.775714 3.350440 2.140446 1.073932 15 C 3.370466 4.459905 5.086008 4.501892 2.974128 16 C 3.466714 3.675906 3.803873 3.323612 2.600046 17 C 2.957689 2.599334 3.320640 3.801862 3.676239 18 C 2.447521 2.966067 4.495717 5.085050 4.464563 19 O 2.674407 4.030344 5.321744 5.325136 4.039186 20 H 4.481506 4.417713 3.987564 3.074671 2.607591 21 H 3.732297 2.609447 3.069150 3.981411 4.414946 22 O 4.228453 5.574702 6.043058 5.056827 3.080262 23 O 2.720326 3.069424 5.047218 6.040119 5.579579 11 12 13 14 15 11 C 0.000000 12 C 1.391696 0.000000 13 C 2.380553 1.376655 0.000000 14 C 2.709537 2.380499 1.391687 0.000000 15 C 3.755420 4.203870 3.811656 2.812772 0.000000 16 C 2.936924 3.055578 2.723084 2.200000 1.481864 17 C 2.200000 2.720929 3.054199 2.936712 2.323525 18 C 2.808225 3.807309 4.203087 3.757946 2.293303 19 O 3.590350 4.460087 4.462403 3.595505 1.395809 20 H 3.665661 3.405284 2.824344 2.511838 2.203372 21 H 2.512685 2.820208 3.400748 3.662928 3.298209 22 O 4.795829 5.127414 4.488306 3.301588 1.191620 23 O 3.295944 4.481863 5.125231 4.798394 3.418791 16 17 18 19 20 16 C 0.000000 17 C 1.396887 0.000000 18 C 2.323645 1.481622 0.000000 19 O 2.311134 2.310740 1.395301 0.000000 20 H 1.065325 2.191486 3.297867 3.266464 0.000000 21 H 2.191782 1.065248 2.203222 3.266310 2.626142 22 O 2.436818 3.491483 3.418493 2.265625 2.812811 23 O 3.491583 2.436377 1.191739 2.265499 4.434457 21 22 23 21 H 0.000000 22 O 4.434971 0.000000 23 O 2.811981 4.476954 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.949299 -0.783143 1.440990 2 6 0 0.945110 0.775387 1.444563 3 1 0 0.002487 -1.184619 1.768554 4 1 0 1.693461 -1.130459 2.149427 5 1 0 1.686806 1.123142 2.155473 6 1 0 -0.003693 1.169824 1.774404 7 1 0 1.231357 2.418270 -0.005846 8 1 0 2.902481 1.233230 -1.364735 9 1 0 2.907674 -1.218848 -1.370718 10 1 0 1.241559 -2.417564 -0.018164 11 6 0 1.343303 1.355104 0.096715 12 6 0 2.313477 0.692498 -0.649296 13 6 0 2.316448 -0.684150 -0.652593 14 6 0 1.348575 -1.354419 0.089535 15 6 0 -1.440753 -1.146825 -0.207523 16 6 0 -0.365593 -0.698322 -1.123382 17 6 0 -0.365902 0.698564 -1.122947 18 6 0 -1.440672 1.146478 -0.206734 19 8 0 -1.968707 -0.000051 0.387838 20 1 0 -0.109445 -1.312372 -1.955396 21 1 0 -0.108563 1.313769 -1.953641 22 8 0 -1.832346 -2.238539 0.065924 23 8 0 -1.831931 2.238415 0.066822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2075660 0.8984536 0.6844461 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 824.1109093488 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= 2.82D-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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002531 0.000036 0.002570 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) = -605.605353410 A.U. after 11 cycles NFock= 11 Conv=0.69D-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 0.000023985 -0.000137497 0.000288649 2 6 0.000074153 -0.000046886 -0.000068910 3 1 0.000054226 0.000096524 -0.000181349 4 1 0.000028413 -0.000023415 0.000022906 5 1 -0.000002194 -0.000005447 0.000025460 6 1 0.000019567 -0.000003602 0.000006111 7 1 -0.000015638 -0.000011446 0.000020247 8 1 0.000021809 0.000021864 -0.000008840 9 1 0.000002407 -0.000009480 -0.000003873 10 1 0.000005283 0.000000256 0.000038878 11 6 0.001116486 -0.005179614 0.015486445 12 6 -0.000239788 -0.000328311 -0.000182365 13 6 -0.000330166 0.000286118 0.000064086 14 6 0.001331565 0.004204441 0.015511480 15 6 -0.000008758 0.000321813 -0.000182102 16 6 -0.001100041 -0.004402453 -0.015587347 17 6 -0.000836353 0.005471978 -0.015371594 18 6 -0.000038175 0.000007153 0.000085100 19 8 -0.000088604 -0.000162802 -0.000015527 20 1 0.000018432 -0.000016102 0.000002642 21 1 -0.000016297 0.000009900 0.000025737 22 8 -0.000017844 -0.000032638 0.000033349 23 8 -0.000002467 -0.000060354 -0.000009184 ------------------------------------------------------------------- Cartesian Forces: Max 0.015587347 RMS 0.003917990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016375784 RMS 0.002031995 Search for a local minimum. Step number 30 out of a maximum of 135 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 22 23 24 25 26 27 28 29 30 DE= -2.96D-06 DEPred=-2.65D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-02 DXNew= 5.0454D+00 1.1913D-01 Trust test= 1.12D+00 RLast= 3.97D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00124 0.00714 0.01504 0.01652 0.01815 Eigenvalues --- 0.01995 0.02130 0.02383 0.02643 0.02838 Eigenvalues --- 0.02996 0.03294 0.03623 0.04494 0.04927 Eigenvalues --- 0.05377 0.05591 0.06397 0.07048 0.08443 Eigenvalues --- 0.09678 0.10255 0.12462 0.13010 0.13725 Eigenvalues --- 0.14189 0.14866 0.15499 0.15699 0.16568 Eigenvalues --- 0.17834 0.20195 0.21895 0.22900 0.23733 Eigenvalues --- 0.25103 0.25386 0.29102 0.29833 0.30696 Eigenvalues --- 0.31195 0.31953 0.33526 0.34101 0.34432 Eigenvalues --- 0.34815 0.35059 0.35106 0.35144 0.35532 Eigenvalues --- 0.35939 0.41709 0.42527 0.44367 0.47298 Eigenvalues --- 0.51694 0.58445 0.64415 0.89878 1.06141 Eigenvalues --- 1.067211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.71355707D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12170 0.04725 -0.25038 -0.13412 0.21555 Iteration 1 RMS(Cart)= 0.00226032 RMS(Int)= 0.00000534 Iteration 2 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000480 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000480 Iteration 1 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94521 0.00004 -0.00023 0.00021 -0.00002 2.94519 R2 2.03962 -0.00046 -0.00008 -0.00006 -0.00014 2.03948 R3 2.04954 -0.00001 0.00001 0.00002 0.00002 2.04956 R4 2.87351 0.00019 -0.00004 -0.00008 -0.00012 2.87339 R5 2.04967 -0.00003 0.00004 -0.00007 -0.00004 2.04963 R6 2.03933 0.00002 0.00012 -0.00007 0.00005 2.03939 R7 2.87296 0.00013 0.00025 0.00004 0.00029 2.87324 R8 4.62472 -0.00081 0.00344 -0.00187 0.00157 4.62629 R9 2.02947 -0.00001 -0.00002 -0.00002 -0.00004 2.02944 R10 2.02753 -0.00001 0.00002 -0.00003 -0.00002 2.02752 R11 2.02752 0.00000 0.00001 -0.00001 0.00000 2.02752 R12 2.02944 0.00000 0.00001 -0.00001 -0.00001 2.02943 R13 2.62992 0.00022 0.00051 0.00013 0.00064 2.63056 R14 4.15740 -0.01638 0.00000 0.00000 0.00000 4.15740 R15 2.60150 -0.00019 -0.00024 -0.00018 -0.00042 2.60108 R16 2.62991 0.00037 0.00044 0.00027 0.00071 2.63062 R17 4.15740 -0.01533 0.00000 0.00000 0.00000 4.15740 R18 2.80032 0.00000 -0.00002 -0.00033 -0.00035 2.79997 R19 2.63770 -0.00023 -0.00027 -0.00016 -0.00043 2.63726 R20 2.25184 0.00003 -0.00003 0.00007 0.00004 2.25188 R21 2.63973 0.00009 0.00013 0.00008 0.00021 2.63994 R22 2.01317 0.00000 0.00010 -0.00012 -0.00002 2.01315 R23 2.79986 -0.00004 0.00001 -0.00003 -0.00002 2.79984 R24 2.01303 0.00003 0.00009 -0.00003 0.00006 2.01308 R25 2.63674 -0.00007 -0.00014 0.00006 -0.00008 2.63665 R26 2.25206 -0.00006 0.00002 -0.00003 -0.00001 2.25205 A1 1.94864 0.00030 -0.00041 -0.00003 -0.00045 1.94819 A2 1.89714 -0.00013 -0.00015 0.00005 -0.00010 1.89703 A3 1.95890 -0.00015 0.00017 -0.00011 0.00008 1.95898 A4 1.85932 0.00003 -0.00013 -0.00052 -0.00063 1.85869 A5 1.93942 -0.00037 0.00049 0.00083 0.00132 1.94074 A6 1.85466 0.00035 0.00002 -0.00029 -0.00028 1.85438 A7 1.89682 -0.00007 0.00002 0.00008 0.00009 1.89692 A8 1.94826 0.00001 0.00028 -0.00011 0.00017 1.94843 A9 1.95906 0.00010 -0.00014 0.00010 -0.00003 1.95903 A10 1.85844 0.00001 -0.00020 0.00012 -0.00008 1.85836 A11 1.85430 0.00000 0.00007 -0.00009 -0.00003 1.85428 A12 1.94108 -0.00006 -0.00004 -0.00009 -0.00013 1.94094 A13 1.84059 -0.00271 -0.00104 -0.00029 -0.00136 1.83923 A14 2.02067 -0.00002 0.00004 0.00013 0.00017 2.02084 A15 2.06721 0.00005 -0.00013 -0.00033 -0.00045 2.06676 A16 2.08611 -0.00001 0.00010 -0.00017 -0.00008 2.08603 A17 2.09461 0.00000 -0.00016 -0.00006 -0.00022 2.09439 A18 2.09578 0.00006 0.00014 0.00008 0.00021 2.09599 A19 2.07020 -0.00007 -0.00002 -0.00003 -0.00005 2.07015 A20 2.09572 -0.00001 0.00008 0.00014 0.00023 2.09595 A21 2.09455 -0.00002 0.00002 -0.00013 -0.00011 2.09444 A22 2.07013 0.00004 -0.00008 0.00011 0.00003 2.07016 A23 2.02071 0.00000 0.00017 0.00001 0.00018 2.02089 A24 2.06646 0.00004 -0.00025 0.00039 0.00015 2.06661 A25 2.08588 -0.00006 0.00010 -0.00004 0.00005 2.08593 A26 1.64671 -0.00098 0.00013 0.00099 0.00111 1.64782 A27 1.46192 0.00038 -0.00233 -0.00170 -0.00403 1.45789 A28 1.56516 0.00038 0.00193 0.00077 0.00271 1.56786 A29 1.86438 0.00014 -0.00008 0.00011 0.00003 1.86441 A30 2.28835 -0.00014 -0.00025 0.00010 -0.00016 2.28819 A31 2.13002 -0.00001 0.00034 -0.00020 0.00015 2.13017 A32 1.87791 -0.00018 0.00011 0.00001 0.00012 1.87803 A33 2.07452 0.00007 -0.00036 0.00016 -0.00020 2.07432 A34 2.18547 0.00004 0.00008 0.00026 0.00034 2.18581 A35 1.87828 0.00005 -0.00024 -0.00007 -0.00031 1.87798 A36 2.18612 -0.00003 -0.00006 -0.00023 -0.00029 2.18584 A37 2.07473 -0.00002 0.00020 -0.00020 0.00000 2.07473 A38 1.86462 -0.00002 0.00011 -0.00004 0.00007 1.86469 A39 2.28776 0.00003 -0.00008 0.00011 0.00003 2.28778 A40 2.13038 -0.00001 -0.00004 -0.00005 -0.00009 2.13029 A41 1.92858 -0.00003 0.00007 -0.00006 0.00002 1.92860 D1 2.04498 0.00018 -0.00113 0.00088 -0.00025 2.04474 D2 0.00047 0.00020 -0.00106 0.00075 -0.00030 0.00017 D3 -2.19243 0.00020 -0.00112 0.00088 -0.00024 -2.19267 D4 -0.00102 0.00006 -0.00064 0.00150 0.00086 -0.00017 D5 -2.04553 0.00008 -0.00057 0.00137 0.00080 -2.04473 D6 2.04475 0.00008 -0.00063 0.00149 0.00087 2.04561 D7 -2.04733 -0.00020 -0.00067 0.00189 0.00122 -2.04611 D8 2.19134 -0.00018 -0.00059 0.00176 0.00117 2.19251 D9 -0.00156 -0.00018 -0.00065 0.00188 0.00123 -0.00033 D10 1.44375 0.00060 0.00163 0.00193 0.00355 1.44731 D11 -2.77073 0.00062 0.00114 0.00166 0.00279 -2.76794 D12 -0.75784 0.00086 0.00134 0.00145 0.00278 -0.75507 D13 -3.00139 0.00004 0.00083 -0.00095 -0.00012 -3.00151 D14 0.62876 0.00010 0.00075 -0.00168 -0.00092 0.62784 D15 -0.80549 0.00003 0.00080 -0.00042 0.00038 -0.80511 D16 2.82466 0.00009 0.00073 -0.00114 -0.00042 2.82424 D17 1.21029 0.00007 0.00091 -0.00077 0.00014 1.21043 D18 -1.44275 0.00013 0.00084 -0.00149 -0.00066 -1.44341 D19 3.00215 0.00004 0.00008 -0.00065 -0.00056 3.00158 D20 -0.62601 0.00010 0.00014 -0.00145 -0.00131 -0.62732 D21 -1.21005 0.00002 0.00007 -0.00055 -0.00048 -1.21053 D22 1.44498 0.00007 0.00013 -0.00136 -0.00123 1.44375 D23 0.80532 0.00000 -0.00015 -0.00051 -0.00066 0.80466 D24 -2.82283 0.00006 -0.00009 -0.00132 -0.00141 -2.82425 D25 0.09370 0.00027 -0.00241 -0.00214 -0.00456 0.08914 D26 -1.76469 0.00002 -0.00219 -0.00208 -0.00429 -1.76898 D27 2.38401 0.00011 -0.00249 -0.00191 -0.00438 2.37963 D28 -2.70168 -0.00004 0.00028 0.00050 0.00078 -2.70091 D29 0.66650 0.00003 0.00043 0.00056 0.00100 0.66749 D30 -0.06520 0.00002 0.00032 -0.00025 0.00006 -0.06514 D31 -2.98021 0.00008 0.00047 -0.00019 0.00028 -2.97993 D32 -0.00016 0.00002 -0.00007 0.00032 0.00024 0.00009 D33 -2.91412 -0.00005 -0.00018 -0.00025 -0.00043 -2.91454 D34 2.91469 -0.00006 -0.00027 0.00024 -0.00004 2.91466 D35 0.00074 -0.00012 -0.00037 -0.00033 -0.00070 0.00003 D36 2.70079 -0.00005 -0.00028 0.00017 -0.00012 2.70067 D37 0.06632 0.00000 -0.00038 -0.00061 -0.00099 0.06533 D38 -0.66828 0.00002 -0.00017 0.00077 0.00060 -0.66768 D39 2.98043 0.00006 -0.00027 0.00000 -0.00028 2.98016 D40 -1.56279 -0.00031 0.00177 0.00156 0.00333 -1.55946 D41 2.10325 -0.00019 0.00199 0.00079 0.00277 2.10602 D42 -0.08297 -0.00020 -0.00064 0.00009 -0.00055 -0.08352 D43 -2.70011 -0.00008 -0.00042 -0.00069 -0.00111 -2.70122 D44 3.09069 0.00007 -0.00089 -0.00035 -0.00124 3.08945 D45 0.47355 0.00019 -0.00067 -0.00112 -0.00180 0.47175 D46 1.75619 -0.00067 -0.00019 0.00074 0.00055 1.75675 D47 0.13872 0.00026 0.00036 0.00022 0.00059 0.13931 D48 -3.03137 0.00003 0.00058 0.00061 0.00119 -3.03018 D49 0.00031 0.00006 0.00065 -0.00034 0.00031 0.00062 D50 -2.57688 0.00008 0.00078 0.00058 0.00136 -2.57552 D51 2.57527 -0.00006 0.00025 0.00045 0.00070 2.57596 D52 -0.00192 -0.00005 0.00038 0.00137 0.00175 -0.00017 D53 0.08250 0.00009 -0.00044 0.00047 0.00003 0.08253 D54 -3.09066 -0.00004 -0.00089 0.00089 0.00000 -3.09066 D55 2.70187 0.00007 -0.00065 -0.00039 -0.00104 2.70083 D56 -0.47129 -0.00006 -0.00109 0.00002 -0.00108 -0.47236 D57 -0.13854 -0.00021 0.00001 -0.00042 -0.00041 -0.13895 D58 3.03112 -0.00010 0.00041 -0.00079 -0.00038 3.03074 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008492 0.001800 NO RMS Displacement 0.002262 0.001200 NO Predicted change in Energy=-1.039433D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.297220 -0.846672 -0.475929 2 6 0 1.302302 0.710956 -0.423257 3 1 0 2.150475 -1.264695 0.035917 4 1 0 1.375506 -1.159700 -1.511401 5 1 0 1.383030 1.092596 -1.435301 6 1 0 2.158121 1.088105 0.115257 7 1 0 -0.002198 2.329449 0.328064 8 1 0 -2.111643 1.159845 -0.147397 9 1 0 -2.119593 -1.291023 -0.229966 10 1 0 -0.017901 -2.503639 0.165212 11 6 0 0.006573 1.272018 0.140729 12 6 0 -1.185078 0.619080 -0.161592 13 6 0 -1.189527 -0.756565 -0.207892 14 6 0 -0.002173 -1.436064 0.049625 15 6 0 1.528595 -1.311680 2.403276 16 6 0 0.140459 -0.851250 2.165671 17 6 0 0.144588 0.544955 2.212523 18 6 0 1.535489 0.980141 2.479319 19 8 0 2.326780 -0.169017 2.473035 20 1 0 -0.667379 -1.474170 2.472691 21 1 0 -0.659635 1.150656 2.560618 22 8 0 1.984839 -2.408460 2.497746 23 8 0 1.998102 2.065755 2.645628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558527 0.000000 3 H 1.079247 2.198508 0.000000 4 H 1.084582 2.165357 1.733723 0.000000 5 H 2.165299 1.084619 2.882756 2.253594 0.000000 6 H 2.198639 1.079197 2.354150 2.882903 1.733498 7 H 3.524576 2.210367 4.199670 4.178021 2.560882 8 H 3.969180 3.454363 4.906898 4.404657 3.725045 9 H 3.454354 3.969213 4.278419 3.724922 4.404866 10 H 2.210463 3.524607 2.500711 2.561013 4.178176 11 C 2.556342 1.520456 3.322983 3.242956 2.100166 12 C 2.899835 2.502792 3.835823 3.397445 2.905466 13 C 2.502773 2.899864 3.387219 2.905348 3.397644 14 C 1.520531 2.556359 2.159502 2.100281 3.243134 15 C 2.925678 3.483038 2.448128 3.920616 4.531711 16 C 2.883777 3.239277 2.957525 3.891188 4.276625 17 C 3.239285 2.883609 3.469299 4.276520 3.891050 18 C 3.482457 2.924344 3.374568 4.531044 3.919202 19 O 3.196185 3.195687 2.677897 4.214511 4.213956 20 H 3.598301 4.128067 3.731226 4.488348 5.105377 21 H 4.127859 3.598061 4.483832 5.104986 4.488120 22 O 3.428520 4.327687 2.719602 4.243107 5.299852 23 O 4.326383 3.426029 4.233876 5.298309 4.240204 6 7 8 9 10 6 H 0.000000 7 H 2.500640 0.000000 8 H 4.278437 2.458413 0.000000 9 H 4.906961 4.231143 2.452271 0.000000 10 H 4.199785 4.835856 4.231146 2.458396 0.000000 11 C 2.159545 1.073932 2.140663 3.350698 3.775816 12 C 3.387272 2.136429 1.072917 2.127554 3.349698 13 C 3.835881 3.349699 2.127578 1.072919 2.136394 14 C 3.323042 3.775793 3.350735 2.140719 1.073929 15 C 3.374952 4.461799 5.085833 4.499296 2.970075 16 C 3.469331 3.676139 3.803518 3.322696 2.599481 17 C 2.957677 2.599452 3.322332 3.803036 3.675842 18 C 2.447063 2.968672 4.498167 5.085080 4.461483 19 O 2.677297 4.033283 5.322794 5.323095 4.034109 20 H 4.483994 4.416946 3.986076 3.073569 2.608848 21 H 3.731414 2.608845 3.072744 3.985051 4.416295 22 O 4.234648 5.577062 6.042413 5.053261 3.075832 23 O 2.717385 3.072758 5.050908 6.040895 5.576387 11 12 13 14 15 11 C 0.000000 12 C 1.392034 0.000000 13 C 2.380618 1.376432 0.000000 14 C 2.709628 2.380650 1.392064 0.000000 15 C 3.756483 4.203617 3.809794 2.810408 0.000000 16 C 2.937105 3.055335 2.722430 2.200000 1.481679 17 C 2.200000 2.722118 3.054869 2.936682 2.323565 18 C 2.809231 3.808708 4.202733 3.755777 2.293092 19 O 3.591601 4.460437 4.460604 3.591983 1.395580 20 H 3.665216 3.404285 2.823671 2.513006 2.203071 21 H 2.512852 2.822957 3.403369 3.664486 3.297909 22 O 4.797394 5.127031 4.486182 3.299556 1.191642 23 O 3.297078 4.483970 5.125334 4.796151 3.418514 16 17 18 19 20 16 C 0.000000 17 C 1.396997 0.000000 18 C 2.323462 1.481612 0.000000 19 O 2.310825 2.310754 1.395258 0.000000 20 H 1.065314 2.191768 3.297926 3.266253 0.000000 21 H 2.191749 1.065278 2.203237 3.266172 2.626310 22 O 2.436578 3.491495 3.418313 2.265533 2.812078 23 O 3.491435 2.436376 1.191733 2.265397 4.434610 21 22 23 21 H 0.000000 22 O 4.434467 0.000000 23 O 2.812152 4.476678 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.946502 -0.779489 1.443078 2 6 0 0.947072 0.779037 1.442580 3 1 0 -0.001362 -1.176739 1.772503 4 1 0 1.689440 -1.127121 2.152664 5 1 0 1.690202 1.126472 2.152119 6 1 0 -0.000310 1.177410 1.771867 7 1 0 1.237083 2.417164 -0.012810 8 1 0 2.906027 1.224243 -1.367564 9 1 0 2.904862 -1.228027 -1.366940 10 1 0 1.234822 -2.418692 -0.011581 11 6 0 1.346280 1.354034 0.092840 12 6 0 2.315413 0.686777 -0.651007 13 6 0 2.314715 -0.689655 -0.650674 14 6 0 1.344867 -1.355594 0.093477 15 6 0 -1.441553 -1.145823 -0.206948 16 6 0 -0.366369 -0.698901 -1.123251 17 6 0 -0.365308 0.698096 -1.123800 18 6 0 -1.439218 1.147268 -0.207211 19 8 0 -1.967784 0.001524 0.388300 20 1 0 -0.110779 -1.314080 -1.954589 21 1 0 -0.108654 1.312229 -1.955536 22 8 0 -1.834654 -2.237059 0.066338 23 8 0 -1.829528 2.239616 0.066034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2075505 0.8985908 0.6845765 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 824.1352802914 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= 2.82D-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\exo_freeze_1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000811 0.000017 0.000644 Ang= 0.12 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) = -605.605354758 A.U. after 10 cycles NFock= 10 Conv=0.70D-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 0.000028377 -0.000056813 0.000108984 2 6 0.000014307 0.000049965 -0.000037085 3 1 -0.000003479 0.000016824 -0.000039449 4 1 0.000004645 -0.000000226 0.000000914 5 1 -0.000006580 -0.000010173 0.000007496 6 1 0.000004278 -0.000018529 0.000002780 7 1 -0.000006516 -0.000001939 0.000003156 8 1 0.000005518 0.000005317 -0.000007063 9 1 0.000009504 -0.000008387 0.000000586 10 1 -0.000001913 -0.000001860 0.000000231 11 6 0.001076178 -0.005365983 0.015469849 12 6 -0.000088873 -0.000112800 -0.000031818 13 6 -0.000091341 0.000088952 -0.000018498 14 6 0.001102762 0.004307915 0.015740773 15 6 -0.000032655 0.000179077 -0.000025689 16 6 -0.001029568 -0.004435415 -0.015753120 17 6 -0.000941907 0.005449657 -0.015437877 18 6 -0.000053700 0.000076842 0.000062914 19 8 0.000019725 -0.000105741 -0.000010197 20 1 -0.000012973 0.000004764 -0.000015356 21 1 -0.000011067 0.000019657 0.000001506 22 8 0.000012891 -0.000040619 -0.000014564 23 8 0.000002388 -0.000040485 -0.000008475 ------------------------------------------------------------------- Cartesian Forces: Max 0.015753120 RMS 0.003946648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016458233 RMS 0.002045012 Search for a local minimum. Step number 31 out of a maximum of 135 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 22 23 24 25 26 27 28 29 30 31 DE= -1.35D-06 DEPred=-1.04D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 5.0454D+00 3.9598D-02 Trust test= 1.30D+00 RLast= 1.32D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 0 1 1 0 Eigenvalues --- 0.00135 0.00740 0.01529 0.01629 0.01807 Eigenvalues --- 0.02006 0.02134 0.02351 0.02631 0.02847 Eigenvalues --- 0.02971 0.03263 0.03681 0.04417 0.04858 Eigenvalues --- 0.05371 0.05619 0.06444 0.07040 0.08405 Eigenvalues --- 0.09717 0.10253 0.12308 0.13005 0.13650 Eigenvalues --- 0.14150 0.14870 0.15508 0.15593 0.16792 Eigenvalues --- 0.17789 0.20187 0.22016 0.22717 0.23626 Eigenvalues --- 0.25129 0.25336 0.28791 0.29872 0.30506 Eigenvalues --- 0.31061 0.31927 0.33497 0.34097 0.34441 Eigenvalues --- 0.34823 0.35058 0.35107 0.35151 0.35395 Eigenvalues --- 0.35959 0.37716 0.42783 0.43424 0.46564 Eigenvalues --- 0.51759 0.56354 0.63381 0.83551 1.06175 Eigenvalues --- 1.066551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.67152694D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14513 -0.05702 -0.12542 0.00197 0.03535 Iteration 1 RMS(Cart)= 0.00047478 RMS(Int)= 0.00000196 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000196 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94519 0.00006 0.00001 0.00007 0.00008 2.94527 R2 2.03948 -0.00035 -0.00005 -0.00005 -0.00010 2.03938 R3 2.04956 0.00000 0.00001 0.00001 0.00002 2.04958 R4 2.87339 0.00021 -0.00006 0.00000 -0.00006 2.87332 R5 2.04963 -0.00001 -0.00001 -0.00002 -0.00004 2.04960 R6 2.03939 0.00000 0.00000 0.00001 0.00001 2.03940 R7 2.87324 0.00003 0.00010 0.00001 0.00012 2.87336 R8 4.62629 -0.00080 0.00143 -0.00211 -0.00068 4.62562 R9 2.02944 0.00000 -0.00001 0.00000 -0.00001 2.02943 R10 2.02752 0.00000 0.00000 0.00000 -0.00001 2.02751 R11 2.02752 0.00000 0.00000 -0.00001 -0.00002 2.02751 R12 2.02943 0.00000 -0.00001 0.00001 0.00000 2.02944 R13 2.63056 0.00004 0.00023 0.00009 0.00032 2.63088 R14 4.15740 -0.01646 0.00000 0.00000 0.00000 4.15740 R15 2.60108 -0.00008 -0.00012 -0.00010 -0.00022 2.60086 R16 2.63062 0.00013 0.00020 0.00007 0.00027 2.63089 R17 4.15740 -0.01546 0.00000 0.00000 0.00000 4.15740 R18 2.79997 0.00002 -0.00007 -0.00004 -0.00011 2.79985 R19 2.63726 -0.00009 -0.00014 -0.00007 -0.00021 2.63706 R20 2.25188 0.00004 0.00002 0.00005 0.00006 2.25194 R21 2.63994 0.00007 0.00007 0.00011 0.00018 2.64012 R22 2.01315 0.00000 -0.00002 0.00002 0.00000 2.01315 R23 2.79984 0.00001 -0.00002 0.00001 -0.00001 2.79983 R24 2.01308 0.00002 0.00001 0.00004 0.00006 2.01314 R25 2.63665 0.00002 0.00000 0.00013 0.00013 2.63679 R26 2.25205 -0.00004 0.00000 -0.00004 -0.00004 2.25201 A1 1.94819 0.00029 -0.00011 0.00013 0.00002 1.94821 A2 1.89703 -0.00015 -0.00007 -0.00003 -0.00010 1.89693 A3 1.95898 -0.00013 0.00005 0.00001 0.00007 1.95905 A4 1.85869 0.00007 -0.00013 0.00001 -0.00012 1.85857 A5 1.94074 -0.00041 0.00032 -0.00014 0.00017 1.94091 A6 1.85438 0.00035 -0.00008 0.00001 -0.00007 1.85431 A7 1.89692 -0.00007 0.00005 -0.00004 0.00001 1.89693 A8 1.94843 0.00001 -0.00002 -0.00010 -0.00012 1.94831 A9 1.95903 0.00007 -0.00003 -0.00005 -0.00007 1.95896 A10 1.85836 0.00002 0.00000 0.00012 0.00012 1.85848 A11 1.85428 0.00002 0.00002 0.00003 0.00006 1.85433 A12 1.94094 -0.00006 -0.00002 0.00004 0.00002 1.94096 A13 1.83923 -0.00265 -0.00062 0.00045 -0.00015 1.83907 A14 2.02084 -0.00003 0.00004 0.00001 0.00005 2.02089 A15 2.06676 0.00006 -0.00009 -0.00002 -0.00011 2.06665 A16 2.08603 0.00000 -0.00005 -0.00005 -0.00010 2.08593 A17 2.09439 0.00002 -0.00007 -0.00002 -0.00009 2.09430 A18 2.09599 0.00003 0.00009 0.00003 0.00011 2.09610 A19 2.07015 -0.00006 0.00003 -0.00001 0.00002 2.07017 A20 2.09595 -0.00002 0.00008 0.00007 0.00015 2.09610 A21 2.09444 -0.00004 -0.00003 -0.00007 -0.00011 2.09433 A22 2.07016 0.00006 -0.00002 0.00002 0.00000 2.07016 A23 2.02089 0.00001 0.00005 0.00001 0.00006 2.02094 A24 2.06661 -0.00001 -0.00012 0.00011 0.00000 2.06661 A25 2.08593 -0.00004 -0.00006 0.00002 -0.00004 2.08590 A26 1.64782 -0.00109 0.00008 0.00016 0.00025 1.64807 A27 1.45789 0.00039 -0.00029 0.00014 -0.00015 1.45775 A28 1.56786 0.00041 0.00028 -0.00067 -0.00039 1.56747 A29 1.86441 0.00012 0.00003 0.00012 0.00015 1.86456 A30 2.28819 -0.00013 -0.00009 -0.00008 -0.00016 2.28803 A31 2.13017 0.00001 0.00006 -0.00006 0.00000 2.13016 A32 1.87803 -0.00014 0.00000 -0.00008 -0.00008 1.87795 A33 2.07432 0.00008 -0.00012 0.00022 0.00010 2.07442 A34 2.18581 0.00000 0.00011 -0.00005 0.00006 2.18588 A35 1.87798 0.00006 -0.00005 0.00003 -0.00002 1.87796 A36 2.18584 -0.00003 -0.00007 0.00003 -0.00004 2.18579 A37 2.07473 -0.00002 -0.00003 -0.00004 -0.00008 2.07465 A38 1.86469 -0.00002 0.00000 -0.00004 -0.00004 1.86465 A39 2.28778 0.00003 0.00002 0.00008 0.00010 2.28788 A40 2.13029 -0.00001 -0.00001 -0.00005 -0.00006 2.13023 A41 1.92860 -0.00005 0.00001 -0.00005 -0.00004 1.92856 D1 2.04474 0.00021 -0.00060 0.00051 -0.00009 2.04465 D2 0.00017 0.00023 -0.00062 0.00044 -0.00017 0.00000 D3 -2.19267 0.00024 -0.00055 0.00050 -0.00005 -2.19273 D4 -0.00017 0.00005 -0.00033 0.00044 0.00011 -0.00006 D5 -2.04473 0.00007 -0.00035 0.00037 0.00002 -2.04471 D6 2.04561 0.00008 -0.00028 0.00043 0.00014 2.04575 D7 -2.04611 -0.00020 -0.00022 0.00043 0.00022 -2.04589 D8 2.19251 -0.00019 -0.00024 0.00037 0.00013 2.19264 D9 -0.00033 -0.00018 -0.00017 0.00042 0.00025 -0.00008 D10 1.44731 0.00060 0.00048 -0.00009 0.00038 1.44769 D11 -2.76794 0.00062 0.00025 -0.00005 0.00020 -2.76773 D12 -0.75507 0.00087 0.00024 -0.00010 0.00014 -0.75493 D13 -3.00151 0.00003 -0.00001 -0.00009 -0.00011 -3.00162 D14 0.62784 0.00010 0.00027 -0.00041 -0.00014 0.62770 D15 -0.80511 -0.00001 0.00013 -0.00002 0.00011 -0.80499 D16 2.82424 0.00007 0.00042 -0.00034 0.00008 2.82432 D17 1.21043 0.00007 0.00009 -0.00007 0.00002 1.21045 D18 -1.44341 0.00014 0.00038 -0.00039 -0.00001 -1.44342 D19 3.00158 0.00004 0.00028 -0.00019 0.00008 3.00167 D20 -0.62732 0.00010 0.00004 -0.00031 -0.00027 -0.62759 D21 -1.21053 0.00001 0.00033 -0.00024 0.00009 -1.21043 D22 1.44375 0.00007 0.00010 -0.00036 -0.00026 1.44349 D23 0.80466 0.00002 0.00034 -0.00006 0.00028 0.80494 D24 -2.82425 0.00007 0.00011 -0.00018 -0.00008 -2.82432 D25 0.08914 0.00033 -0.00059 0.00004 -0.00056 0.08858 D26 -1.76898 0.00009 -0.00061 -0.00007 -0.00068 -1.76966 D27 2.37963 0.00017 -0.00063 -0.00010 -0.00074 2.37889 D28 -2.70091 -0.00003 0.00026 0.00015 0.00040 -2.70050 D29 0.66749 0.00001 0.00004 0.00015 0.00019 0.66768 D30 -0.06514 0.00002 0.00004 0.00004 0.00008 -0.06506 D31 -2.97993 0.00006 -0.00018 0.00004 -0.00014 -2.98007 D32 0.00009 0.00001 -0.00002 -0.00003 -0.00005 0.00003 D33 -2.91454 -0.00002 -0.00016 -0.00010 -0.00026 -2.91480 D34 2.91466 -0.00003 0.00017 -0.00004 0.00013 2.91479 D35 0.00003 -0.00006 0.00004 -0.00011 -0.00007 -0.00004 D36 2.70067 -0.00004 -0.00035 0.00015 -0.00020 2.70047 D37 0.06533 0.00002 -0.00008 -0.00018 -0.00026 0.06507 D38 -0.66768 -0.00001 -0.00020 0.00024 0.00004 -0.66764 D39 2.98016 0.00006 0.00007 -0.00009 -0.00002 2.98014 D40 -1.55946 -0.00031 0.00033 -0.00007 0.00025 -1.55921 D41 2.10602 -0.00020 0.00030 -0.00019 0.00011 2.10613 D42 -0.08352 -0.00021 0.00005 0.00013 0.00018 -0.08335 D43 -2.70122 -0.00010 0.00002 0.00001 0.00003 -2.70119 D44 3.08945 0.00011 -0.00012 0.00069 0.00058 3.09003 D45 0.47175 0.00023 -0.00014 0.00058 0.00044 0.47219 D46 1.75675 -0.00075 0.00001 0.00026 0.00027 1.75702 D47 0.13931 0.00028 0.00001 0.00006 0.00007 0.13938 D48 -3.03018 -0.00001 0.00015 -0.00044 -0.00029 -3.03047 D49 0.00062 0.00007 -0.00008 -0.00026 -0.00035 0.00027 D50 -2.57552 0.00006 0.00020 -0.00029 -0.00009 -2.57561 D51 2.57596 -0.00003 -0.00015 -0.00004 -0.00019 2.57578 D52 -0.00017 -0.00004 0.00013 -0.00006 0.00007 -0.00010 D53 0.08253 0.00010 0.00009 0.00030 0.00039 0.08291 D54 -3.09066 -0.00005 0.00013 0.00016 0.00029 -3.09037 D55 2.70083 0.00010 -0.00019 0.00034 0.00016 2.70098 D56 -0.47236 -0.00005 -0.00015 0.00021 0.00006 -0.47230 D57 -0.13895 -0.00023 -0.00006 -0.00021 -0.00027 -0.13923 D58 3.03074 -0.00010 -0.00010 -0.00010 -0.00019 3.03055 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001754 0.001800 YES RMS Displacement 0.000475 0.001200 YES Predicted change in Energy=-1.859969D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5585 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0792 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.0846 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5205 -DE/DX = 0.0002 ! ! R5 R(2,5) 1.0846 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0792 -DE/DX = 0.0 ! ! R7 R(2,11) 1.5205 -DE/DX = 0.0 ! ! R8 R(3,15) 2.4481 -DE/DX = -0.0008 ! ! R9 R(7,11) 1.0739 -DE/DX = 0.0 ! ! R10 R(8,12) 1.0729 -DE/DX = 0.0 ! ! R11 R(9,13) 1.0729 -DE/DX = 0.0 ! ! R12 R(10,14) 1.0739 -DE/DX = 0.0 ! ! R13 R(11,12) 1.392 -DE/DX = 0.0 ! ! R14 R(11,17) 2.2 -DE/DX = -0.0165 ! ! R15 R(12,13) 1.3764 -DE/DX = -0.0001 ! ! R16 R(13,14) 1.3921 -DE/DX = 0.0001 ! ! R17 R(14,16) 2.2 -DE/DX = -0.0155 ! ! R18 R(15,16) 1.4817 -DE/DX = 0.0 ! ! R19 R(15,19) 1.3956 -DE/DX = -0.0001 ! ! R20 R(15,22) 1.1916 -DE/DX = 0.0 ! ! R21 R(16,17) 1.397 -DE/DX = 0.0001 ! ! R22 R(16,20) 1.0653 -DE/DX = 0.0 ! ! R23 R(17,18) 1.4816 -DE/DX = 0.0 ! ! R24 R(17,21) 1.0653 -DE/DX = 0.0 ! ! R25 R(18,19) 1.3953 -DE/DX = 0.0 ! ! R26 R(18,23) 1.1917 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.6231 -DE/DX = 0.0003 ! ! A2 A(2,1,4) 108.692 -DE/DX = -0.0002 ! ! A3 A(2,1,14) 112.2411 -DE/DX = -0.0001 ! ! A4 A(3,1,4) 106.4951 -DE/DX = 0.0001 ! ! A5 A(3,1,14) 111.196 -DE/DX = -0.0004 ! ! A6 A(4,1,14) 106.2481 -DE/DX = 0.0003 ! ! A7 A(1,2,5) 108.6853 -DE/DX = -0.0001 ! ! A8 A(1,2,6) 111.6367 -DE/DX = 0.0 ! ! A9 A(1,2,11) 112.2441 -DE/DX = 0.0001 ! ! A10 A(5,2,6) 106.4761 -DE/DX = 0.0 ! ! A11 A(5,2,11) 106.2423 -DE/DX = 0.0 ! ! A12 A(6,2,11) 111.2079 -DE/DX = -0.0001 ! ! A13 A(1,3,15) 105.3799 -DE/DX = -0.0026 ! ! A14 A(2,11,7) 115.7855 -DE/DX = 0.0 ! ! A15 A(2,11,12) 118.4167 -DE/DX = 0.0001 ! ! A16 A(7,11,12) 119.5207 -DE/DX = 0.0 ! ! A17 A(8,12,11) 119.9998 -DE/DX = 0.0 ! ! A18 A(8,12,13) 120.0913 -DE/DX = 0.0 ! ! A19 A(11,12,13) 118.6108 -DE/DX = -0.0001 ! ! A20 A(9,13,12) 120.0889 -DE/DX = 0.0 ! ! A21 A(9,13,14) 120.0024 -DE/DX = 0.0 ! ! A22 A(12,13,14) 118.6113 -DE/DX = 0.0001 ! ! A23 A(1,14,10) 115.7882 -DE/DX = 0.0 ! ! A24 A(1,14,13) 118.4082 -DE/DX = 0.0 ! ! A25 A(10,14,13) 119.5151 -DE/DX = 0.0 ! ! A26 A(3,15,16) 94.4133 -DE/DX = -0.0011 ! ! A27 A(3,15,19) 83.5312 -DE/DX = 0.0004 ! ! A28 A(3,15,22) 89.832 -DE/DX = 0.0004 ! ! A29 A(16,15,19) 106.8228 -DE/DX = 0.0001 ! ! A30 A(16,15,22) 131.1036 -DE/DX = -0.0001 ! ! A31 A(19,15,22) 122.0496 -DE/DX = 0.0 ! ! A32 A(15,16,17) 107.6033 -DE/DX = -0.0001 ! ! A33 A(15,16,20) 118.8498 -DE/DX = 0.0001 ! ! A34 A(17,16,20) 125.238 -DE/DX = 0.0 ! ! A35 A(16,17,18) 107.6001 -DE/DX = 0.0001 ! ! A36 A(16,17,21) 125.2391 -DE/DX = 0.0 ! ! A37 A(18,17,21) 118.8732 -DE/DX = 0.0 ! ! A38 A(17,18,19) 106.8388 -DE/DX = 0.0 ! ! A39 A(17,18,23) 131.0804 -DE/DX = 0.0 ! ! A40 A(19,18,23) 122.0565 -DE/DX = 0.0 ! ! A41 A(15,19,18) 110.5006 -DE/DX = -0.0001 ! ! D1 D(3,1,2,5) 117.1548 -DE/DX = 0.0002 ! ! D2 D(3,1,2,6) 0.0099 -DE/DX = 0.0002 ! ! D3 D(3,1,2,11) -125.6308 -DE/DX = 0.0002 ! ! D4 D(4,1,2,5) -0.0095 -DE/DX = 0.0001 ! ! D5 D(4,1,2,6) -117.1544 -DE/DX = 0.0001 ! ! D6 D(4,1,2,11) 117.2049 -DE/DX = 0.0001 ! ! D7 D(14,1,2,5) -117.2335 -DE/DX = -0.0002 ! ! D8 D(14,1,2,6) 125.6216 -DE/DX = -0.0002 ! ! D9 D(14,1,2,11) -0.0191 -DE/DX = -0.0002 ! ! D10 D(2,1,3,15) 82.9247 -DE/DX = 0.0006 ! ! D11 D(4,1,3,15) -158.591 -DE/DX = 0.0006 ! ! D12 D(14,1,3,15) -43.2621 -DE/DX = 0.0009 ! ! D13 D(2,1,14,10) -171.9738 -DE/DX = 0.0 ! ! D14 D(2,1,14,13) 35.9725 -DE/DX = 0.0001 ! ! D15 D(3,1,14,10) -46.1293 -DE/DX = 0.0 ! ! D16 D(3,1,14,13) 161.817 -DE/DX = 0.0001 ! ! D17 D(4,1,14,10) 69.3524 -DE/DX = 0.0001 ! ! D18 D(4,1,14,13) -82.7013 -DE/DX = 0.0001 ! ! D19 D(1,2,11,7) 171.9781 -DE/DX = 0.0 ! ! D20 D(1,2,11,12) -35.9431 -DE/DX = 0.0001 ! ! D21 D(5,2,11,7) -69.3581 -DE/DX = 0.0 ! ! D22 D(5,2,11,12) 82.7207 -DE/DX = 0.0001 ! ! D23 D(6,2,11,7) 46.1038 -DE/DX = 0.0 ! ! D24 D(6,2,11,12) -161.8174 -DE/DX = 0.0001 ! ! D25 D(1,3,15,16) 5.1072 -DE/DX = 0.0003 ! ! D26 D(1,3,15,19) -101.355 -DE/DX = 0.0001 ! ! D27 D(1,3,15,22) 136.3426 -DE/DX = 0.0002 ! ! D28 D(2,11,12,8) -154.7505 -DE/DX = 0.0 ! ! D29 D(2,11,12,13) 38.2446 -DE/DX = 0.0 ! ! D30 D(7,11,12,8) -3.7325 -DE/DX = 0.0 ! ! D31 D(7,11,12,13) -170.7374 -DE/DX = 0.0001 ! ! D32 D(8,12,13,9) 0.0049 -DE/DX = 0.0 ! ! D33 D(8,12,13,14) -166.991 -DE/DX = 0.0 ! ! D34 D(11,12,13,9) 166.9977 -DE/DX = 0.0 ! ! D35 D(11,12,13,14) 0.0018 -DE/DX = -0.0001 ! ! D36 D(9,13,14,1) 154.7373 -DE/DX = 0.0 ! ! D37 D(9,13,14,10) 3.743 -DE/DX = 0.0 ! ! D38 D(12,13,14,1) -38.2553 -DE/DX = 0.0 ! ! D39 D(12,13,14,10) 170.7505 -DE/DX = 0.0001 ! ! D40 D(3,15,16,17) -89.3505 -DE/DX = -0.0003 ! ! D41 D(3,15,16,20) 120.6662 -DE/DX = -0.0002 ! ! D42 D(19,15,16,17) -4.7854 -DE/DX = -0.0002 ! ! D43 D(19,15,16,20) -154.7687 -DE/DX = -0.0001 ! ! D44 D(22,15,16,17) 177.0125 -DE/DX = 0.0001 ! ! D45 D(22,15,16,20) 27.0293 -DE/DX = 0.0002 ! ! D46 D(3,15,19,18) 100.6541 -DE/DX = -0.0007 ! ! D47 D(16,15,19,18) 7.9818 -DE/DX = 0.0003 ! ! D48 D(22,15,19,18) -173.6165 -DE/DX = 0.0 ! ! D49 D(15,16,17,18) 0.0353 -DE/DX = 0.0001 ! ! D50 D(15,16,17,21) -147.5665 -DE/DX = 0.0001 ! ! D51 D(20,16,17,18) 147.5919 -DE/DX = 0.0 ! ! D52 D(20,16,17,21) -0.0099 -DE/DX = 0.0 ! ! D53 D(16,17,18,19) 4.7286 -DE/DX = 0.0001 ! ! D54 D(16,17,18,23) -177.0818 -DE/DX = -0.0001 ! ! D55 D(21,17,18,19) 154.7459 -DE/DX = 0.0001 ! ! D56 D(21,17,18,23) -27.0645 -DE/DX = 0.0 ! ! D57 D(17,18,19,15) -7.9613 -DE/DX = -0.0002 ! ! D58 D(23,18,19,15) 173.6488 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.297220 -0.846672 -0.475929 2 6 0 1.302302 0.710956 -0.423257 3 1 0 2.150475 -1.264695 0.035917 4 1 0 1.375506 -1.159700 -1.511401 5 1 0 1.383030 1.092596 -1.435301 6 1 0 2.158121 1.088105 0.115257 7 1 0 -0.002198 2.329449 0.328064 8 1 0 -2.111643 1.159845 -0.147397 9 1 0 -2.119593 -1.291023 -0.229966 10 1 0 -0.017901 -2.503639 0.165212 11 6 0 0.006573 1.272018 0.140729 12 6 0 -1.185078 0.619080 -0.161592 13 6 0 -1.189527 -0.756565 -0.207892 14 6 0 -0.002173 -1.436064 0.049625 15 6 0 1.528595 -1.311680 2.403276 16 6 0 0.140459 -0.851250 2.165671 17 6 0 0.144588 0.544955 2.212523 18 6 0 1.535489 0.980141 2.479319 19 8 0 2.326780 -0.169017 2.473035 20 1 0 -0.667379 -1.474170 2.472691 21 1 0 -0.659635 1.150656 2.560618 22 8 0 1.984839 -2.408460 2.497746 23 8 0 1.998102 2.065755 2.645628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558527 0.000000 3 H 1.079247 2.198508 0.000000 4 H 1.084582 2.165357 1.733723 0.000000 5 H 2.165299 1.084619 2.882756 2.253594 0.000000 6 H 2.198639 1.079197 2.354150 2.882903 1.733498 7 H 3.524576 2.210367 4.199670 4.178021 2.560882 8 H 3.969180 3.454363 4.906898 4.404657 3.725045 9 H 3.454354 3.969213 4.278419 3.724922 4.404866 10 H 2.210463 3.524607 2.500711 2.561013 4.178176 11 C 2.556342 1.520456 3.322983 3.242956 2.100166 12 C 2.899835 2.502792 3.835823 3.397445 2.905466 13 C 2.502773 2.899864 3.387219 2.905348 3.397644 14 C 1.520531 2.556359 2.159502 2.100281 3.243134 15 C 2.925678 3.483038 2.448128 3.920616 4.531711 16 C 2.883777 3.239277 2.957525 3.891188 4.276625 17 C 3.239285 2.883609 3.469299 4.276520 3.891050 18 C 3.482457 2.924344 3.374568 4.531044 3.919202 19 O 3.196185 3.195687 2.677897 4.214511 4.213956 20 H 3.598301 4.128067 3.731226 4.488348 5.105377 21 H 4.127859 3.598061 4.483832 5.104986 4.488120 22 O 3.428520 4.327687 2.719602 4.243107 5.299852 23 O 4.326383 3.426029 4.233876 5.298309 4.240204 6 7 8 9 10 6 H 0.000000 7 H 2.500640 0.000000 8 H 4.278437 2.458413 0.000000 9 H 4.906961 4.231143 2.452271 0.000000 10 H 4.199785 4.835856 4.231146 2.458396 0.000000 11 C 2.159545 1.073932 2.140663 3.350698 3.775816 12 C 3.387272 2.136429 1.072917 2.127554 3.349698 13 C 3.835881 3.349699 2.127578 1.072919 2.136394 14 C 3.323042 3.775793 3.350735 2.140719 1.073929 15 C 3.374952 4.461799 5.085833 4.499296 2.970075 16 C 3.469331 3.676139 3.803518 3.322696 2.599481 17 C 2.957677 2.599452 3.322332 3.803036 3.675842 18 C 2.447063 2.968672 4.498167 5.085080 4.461483 19 O 2.677297 4.033283 5.322794 5.323095 4.034109 20 H 4.483994 4.416946 3.986076 3.073569 2.608848 21 H 3.731414 2.608845 3.072744 3.985051 4.416295 22 O 4.234648 5.577062 6.042413 5.053261 3.075832 23 O 2.717385 3.072758 5.050908 6.040895 5.576387 11 12 13 14 15 11 C 0.000000 12 C 1.392034 0.000000 13 C 2.380618 1.376432 0.000000 14 C 2.709628 2.380650 1.392064 0.000000 15 C 3.756483 4.203617 3.809794 2.810408 0.000000 16 C 2.937105 3.055335 2.722430 2.200000 1.481679 17 C 2.200000 2.722118 3.054869 2.936682 2.323565 18 C 2.809231 3.808708 4.202733 3.755777 2.293092 19 O 3.591601 4.460437 4.460604 3.591983 1.395580 20 H 3.665216 3.404285 2.823671 2.513006 2.203071 21 H 2.512852 2.822957 3.403369 3.664486 3.297909 22 O 4.797394 5.127031 4.486182 3.299556 1.191642 23 O 3.297078 4.483970 5.125334 4.796151 3.418514 16 17 18 19 20 16 C 0.000000 17 C 1.396997 0.000000 18 C 2.323462 1.481612 0.000000 19 O 2.310825 2.310754 1.395258 0.000000 20 H 1.065314 2.191768 3.297926 3.266253 0.000000 21 H 2.191749 1.065278 2.203237 3.266172 2.626310 22 O 2.436578 3.491495 3.418313 2.265533 2.812078 23 O 3.491435 2.436376 1.191733 2.265397 4.434610 21 22 23 21 H 0.000000 22 O 4.434467 0.000000 23 O 2.812152 4.476678 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.946502 -0.779489 1.443078 2 6 0 0.947072 0.779037 1.442580 3 1 0 -0.001362 -1.176739 1.772503 4 1 0 1.689440 -1.127121 2.152664 5 1 0 1.690202 1.126472 2.152119 6 1 0 -0.000310 1.177410 1.771867 7 1 0 1.237083 2.417164 -0.012810 8 1 0 2.906027 1.224243 -1.367564 9 1 0 2.904862 -1.228027 -1.366940 10 1 0 1.234822 -2.418692 -0.011581 11 6 0 1.346280 1.354034 0.092840 12 6 0 2.315413 0.686777 -0.651007 13 6 0 2.314715 -0.689655 -0.650674 14 6 0 1.344867 -1.355594 0.093477 15 6 0 -1.441553 -1.145823 -0.206948 16 6 0 -0.366369 -0.698901 -1.123251 17 6 0 -0.365308 0.698096 -1.123800 18 6 0 -1.439218 1.147268 -0.207211 19 8 0 -1.967784 0.001524 0.388300 20 1 0 -0.110779 -1.314080 -1.954589 21 1 0 -0.108654 1.312229 -1.955536 22 8 0 -1.834654 -2.237059 0.066338 23 8 0 -1.829528 2.239616 0.066034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2075505 0.8985908 0.6845765 ********************************************************************** 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 -- -20.52148 -20.47128 -20.47076 -11.35170 -11.35078 Alpha occ. eigenvalues -- -11.23036 -11.22952 -11.22152 -11.22114 -11.19786 Alpha occ. eigenvalues -- -11.19755 -11.19543 -11.19508 -1.50348 -1.43901 Alpha occ. eigenvalues -- -1.38678 -1.17976 -1.11069 -1.04587 -1.04525 Alpha occ. eigenvalues -- -0.94017 -0.87424 -0.85376 -0.83572 -0.78845 Alpha occ. eigenvalues -- -0.73302 -0.70562 -0.69529 -0.69139 -0.65462 Alpha occ. eigenvalues -- -0.63152 -0.62982 -0.61560 -0.61335 -0.60620 Alpha occ. eigenvalues -- -0.58304 -0.57048 -0.57039 -0.51986 -0.51902 Alpha occ. eigenvalues -- -0.49748 -0.48594 -0.46865 -0.45827 -0.43790 Alpha occ. eigenvalues -- -0.35168 -0.32697 Alpha virt. eigenvalues -- 0.06351 0.09559 0.21146 0.22558 0.23964 Alpha virt. eigenvalues -- 0.27449 0.28520 0.28821 0.30150 0.30889 Alpha virt. eigenvalues -- 0.33169 0.33924 0.35725 0.36001 0.38217 Alpha virt. eigenvalues -- 0.38668 0.40025 0.40950 0.42082 0.44844 Alpha virt. eigenvalues -- 0.47963 0.47973 0.56189 0.58065 0.63745 Alpha virt. eigenvalues -- 0.67007 0.68440 0.71204 0.83563 0.87928 Alpha virt. eigenvalues -- 0.88727 0.91031 0.93786 0.94545 0.98159 Alpha virt. eigenvalues -- 0.98218 1.00239 1.01167 1.02772 1.03174 Alpha virt. eigenvalues -- 1.06833 1.07836 1.08174 1.09700 1.11661 Alpha virt. eigenvalues -- 1.13510 1.16274 1.19053 1.20892 1.23087 Alpha virt. eigenvalues -- 1.25777 1.26287 1.29478 1.29781 1.30013 Alpha virt. eigenvalues -- 1.32084 1.33103 1.33760 1.34882 1.38349 Alpha virt. eigenvalues -- 1.40076 1.41760 1.42999 1.51143 1.55069 Alpha virt. eigenvalues -- 1.60899 1.64570 1.70221 1.76880 1.77928 Alpha virt. eigenvalues -- 1.82772 1.89383 1.90675 1.92648 1.93743 Alpha virt. eigenvalues -- 1.95870 1.96973 2.01743 2.03126 2.09335 Alpha virt. eigenvalues -- 2.15256 2.16630 2.32545 2.44627 2.52378 Alpha virt. eigenvalues -- 2.64520 3.34073 3.57485 3.72374 3.95649 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.492683 0.219868 0.381263 0.395318 -0.043414 -0.032879 2 C 0.219868 5.493007 -0.032915 -0.043408 0.395321 0.381226 3 H 0.381263 -0.032915 0.454732 -0.024890 0.001852 -0.003940 4 H 0.395318 -0.043408 -0.024890 0.474614 -0.005815 0.001851 5 H -0.043414 0.395321 0.001852 -0.005815 0.474644 -0.024916 6 H -0.032879 0.381226 -0.003940 0.001851 -0.024916 0.454607 7 H 0.002275 -0.032639 -0.000039 -0.000023 -0.001033 -0.000623 8 H -0.000007 0.001793 0.000001 -0.000006 -0.000018 -0.000024 9 H 0.001794 -0.000007 -0.000024 -0.000018 -0.000006 0.000001 10 H -0.032640 0.002275 -0.000628 -0.001032 -0.000023 -0.000039 11 C -0.063527 0.262845 0.002895 0.003634 -0.053068 -0.042926 12 C 0.011021 -0.106400 -0.000328 0.000352 -0.001945 0.003999 13 C -0.106428 0.011011 0.004001 -0.001942 0.000352 -0.000327 14 C 0.262917 -0.063509 -0.042944 -0.053063 0.003633 0.002893 15 C -0.017517 0.002101 0.002915 0.000017 0.000005 -0.000209 16 C -0.020013 -0.003571 -0.005051 0.001519 -0.000032 0.000723 17 C -0.003577 -0.020013 0.000725 -0.000032 0.001520 -0.005057 18 C 0.002103 -0.017603 -0.000209 0.000005 0.000018 0.002934 19 O 0.001006 0.001011 0.000579 0.000025 0.000025 0.000571 20 H 0.000221 0.000006 0.000044 0.000001 0.000001 -0.000008 21 H 0.000006 0.000222 -0.000008 0.000001 0.000001 0.000044 22 O -0.002457 0.000036 0.002806 -0.000022 0.000000 -0.000009 23 O 0.000036 -0.002481 -0.000010 0.000000 -0.000022 0.002833 7 8 9 10 11 12 1 C 0.002275 -0.000007 0.001794 -0.032640 -0.063527 0.011021 2 C -0.032639 0.001793 -0.000007 0.002275 0.262845 -0.106400 3 H -0.000039 0.000001 -0.000024 -0.000628 0.002895 -0.000328 4 H -0.000023 -0.000006 -0.000018 -0.001032 0.003634 0.000352 5 H -0.001033 -0.000018 -0.000006 -0.000023 -0.053068 -0.001945 6 H -0.000623 -0.000024 0.000001 -0.000039 -0.042926 0.003999 7 H 0.415816 -0.001956 -0.000030 0.000001 0.396691 -0.035597 8 H -0.001956 0.417877 -0.001702 -0.000030 -0.035157 0.404190 9 H -0.000030 -0.001702 0.417897 -0.001957 0.002498 -0.034768 10 H 0.000001 -0.000030 -0.001957 0.415910 0.000049 0.003182 11 C 0.396691 -0.035157 0.002498 0.000049 5.458117 0.404710 12 C -0.035597 0.404190 -0.034768 0.003182 0.404710 5.273121 13 C 0.003180 -0.034757 0.404195 -0.035626 -0.102467 0.450417 14 C 0.000049 0.002497 -0.035150 0.396728 -0.047009 -0.102459 15 C -0.000023 0.000002 -0.000020 0.000807 0.001577 0.000329 16 C 0.000504 -0.000021 0.001104 -0.012649 -0.020579 -0.030479 17 C -0.012656 0.001104 -0.000021 0.000503 0.092799 -0.031121 18 C 0.000809 -0.000020 0.000002 -0.000023 -0.008758 0.000220 19 O 0.000022 0.000000 0.000000 0.000022 -0.000483 -0.000018 20 H -0.000008 0.000003 0.000085 0.000209 0.000735 -0.000027 21 H 0.000210 0.000085 0.000003 -0.000008 -0.009613 -0.004647 22 O 0.000000 0.000000 0.000000 0.001405 0.000000 0.000002 23 O 0.001421 0.000000 0.000000 0.000000 -0.000423 0.000029 13 14 15 16 17 18 1 C -0.106428 0.262917 -0.017517 -0.020013 -0.003577 0.002103 2 C 0.011011 -0.063509 0.002101 -0.003571 -0.020013 -0.017603 3 H 0.004001 -0.042944 0.002915 -0.005051 0.000725 -0.000209 4 H -0.001942 -0.053063 0.000017 0.001519 -0.000032 0.000005 5 H 0.000352 0.003633 0.000005 -0.000032 0.001520 0.000018 6 H -0.000327 0.002893 -0.000209 0.000723 -0.005057 0.002934 7 H 0.003180 0.000049 -0.000023 0.000504 -0.012656 0.000809 8 H -0.034757 0.002497 0.000002 -0.000021 0.001104 -0.000020 9 H 0.404195 -0.035150 -0.000020 0.001104 -0.000021 0.000002 10 H -0.035626 0.396728 0.000807 -0.012649 0.000503 -0.000023 11 C -0.102467 -0.047009 0.001577 -0.020579 0.092799 -0.008758 12 C 0.450417 -0.102459 0.000329 -0.030479 -0.031121 0.000220 13 C 5.273118 0.404811 0.000218 -0.031084 -0.030526 0.000330 14 C 0.404811 5.457828 -0.008697 0.092756 -0.020631 0.001584 15 C 0.000218 -0.008697 4.415124 0.138885 -0.075105 -0.080160 16 C -0.031084 0.092756 0.138885 5.967653 0.171774 -0.075166 17 C -0.030526 -0.020631 -0.075105 0.171774 5.967844 0.138897 18 C 0.000330 0.001584 -0.080160 -0.075166 0.138897 4.415050 19 O -0.000018 -0.000483 0.183445 -0.104044 -0.104102 0.183461 20 H -0.004640 -0.009612 -0.027202 0.394767 -0.025969 0.002247 21 H -0.000027 0.000736 0.002247 -0.025969 0.394804 -0.027167 22 O 0.000029 -0.000422 0.566461 -0.081948 0.003369 -0.001234 23 O 0.000002 0.000000 -0.001231 0.003371 -0.082003 0.566345 19 20 21 22 23 1 C 0.001006 0.000221 0.000006 -0.002457 0.000036 2 C 0.001011 0.000006 0.000222 0.000036 -0.002481 3 H 0.000579 0.000044 -0.000008 0.002806 -0.000010 4 H 0.000025 0.000001 0.000001 -0.000022 0.000000 5 H 0.000025 0.000001 0.000001 0.000000 -0.000022 6 H 0.000571 -0.000008 0.000044 -0.000009 0.002833 7 H 0.000022 -0.000008 0.000210 0.000000 0.001421 8 H 0.000000 0.000003 0.000085 0.000000 0.000000 9 H 0.000000 0.000085 0.000003 0.000000 0.000000 10 H 0.000022 0.000209 -0.000008 0.001405 0.000000 11 C -0.000483 0.000735 -0.009613 0.000000 -0.000423 12 C -0.000018 -0.000027 -0.004647 0.000002 0.000029 13 C -0.000018 -0.004640 -0.000027 0.000029 0.000002 14 C -0.000483 -0.009612 0.000736 -0.000422 0.000000 15 C 0.183445 -0.027202 0.002247 0.566461 -0.001231 16 C -0.104044 0.394767 -0.025969 -0.081948 0.003371 17 C -0.104102 -0.025969 0.394804 0.003369 -0.082003 18 C 0.183461 0.002247 -0.027167 -0.001234 0.566345 19 O 8.643292 0.001466 0.001465 -0.045429 -0.045443 20 H 0.001466 0.386258 -0.000253 -0.000658 -0.000003 21 H 0.001465 -0.000253 0.386157 -0.000003 -0.000662 22 O -0.045429 -0.000658 -0.000003 8.143315 -0.000001 23 O -0.045443 -0.000003 -0.000662 -0.000001 8.143675 Mulliken charges: 1 1 C -0.448050 2 C -0.448177 3 H 0.259172 4 H 0.252914 5 H 0.252921 6 H 0.259276 7 H 0.263649 8 H 0.246144 9 H 0.246124 10 H 0.263562 11 C -0.242540 12 C -0.203782 13 C -0.203821 14 C -0.242456 15 C 0.896030 16 C -0.362452 17 C -0.362524 18 C 0.896335 19 O -0.716371 20 H 0.282336 21 H 0.282377 22 O -0.585236 23 O -0.585431 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.064036 2 C 0.064021 11 C 0.021109 12 C 0.042362 13 C 0.042304 14 C 0.021107 15 C 0.896030 16 C -0.080116 17 C -0.080147 18 C 0.896335 19 O -0.716371 22 O -0.585236 23 O -0.585431 Electronic spatial extent (au): = 1849.8507 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8648 Y= -0.0064 Z= -2.1039 Tot= 6.2308 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.5296 YY= -84.7319 ZZ= -70.2321 XY= -0.0002 XZ= 2.2970 YZ= -0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.3651 YY= -4.5674 ZZ= 9.9324 XY= -0.0002 XZ= 2.2970 YZ= -0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.2107 YYY= -0.0831 ZZZ= 1.5833 XYY= 32.4352 XXY= 0.0611 XXZ= -14.4921 XZZ= -0.4632 YZZ= 0.0053 YYZ= -5.4904 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1223.7632 YYYY= -857.0630 ZZZZ= -405.5767 XXXY= -0.1220 XXXZ= -13.6583 YYYX= 0.0534 YYYZ= 0.0091 ZZZX= -5.7369 ZZZY= -0.0021 XXYY= -375.2301 XXZZ= -246.7471 YYZZ= -185.7871 XXYZ= 0.0105 YYXZ= -0.9715 ZZXY= 0.0149 N-N= 8.241352802914D+02 E-N=-3.065355863383D+03 KE= 6.043220718705D+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,1.2972202341,-0.8466717852,-0.4759294548|C,1.3023021645,0.71 09562495,-0.423257399|H,2.1504752865,-1.2646951866,0.0359174705|H,1.37 55061799,-1.1596995108,-1.5114013458|H,1.3830300595,1.0925963868,-1.43 53011008|H,2.1581212797,1.0881047384,0.1152569986|H,-0.0021981391,2.32 9448929,0.3280638806|H,-2.1116429863,1.1598452898,-0.1473969162|H,-2.1 195932622,-1.29102254,-0.2299655987|H,-0.0179012219,-2.503638799,0.165 2118813|C,0.0065730088,1.2720182617,0.140729013|C,-1.1850779436,0.6190 802838,-0.1615915637|C,-1.1895267758,-0.7565653457,-0.2078915001|C,-0. 0021732178,-1.4360638281,0.0496253777|C,1.5285947227,-1.3116798342,2.4 032759621|C,0.1404591768,-0.8512500946,2.1656708834|C,0.1445878064,0.5 449553842,2.2125233287|C,1.5354894609,0.980140529,2.4793190303|O,2.326 7800138,-0.1690172051,2.4730348265|H,-0.6673785887,-1.4741704153,2.472 6914157|H,-0.6596345465,1.1506561649,2.5606177433|O,1.9848389774,-2.40 84598192,2.4977464068|O,1.998102421,2.0657549366,2.6456279605||Version =EM64W-G09RevD.01|State=1-A|HF=-605.6053548|RMSD=6.999e-009|RMSF=3.947 e-003|Dipole=-2.10071,0.04814,-1.2625201|Quadrupole=1.1597684,-3.39074 92,2.2309808,0.1824983,-5.910297,-0.1677281|PG=C01 [X(C10H10O3)]||@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 3 minutes 23.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 14:48:59 2013.