Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4884. 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_ 2_OPT+FRQ.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt=(ts,modredundant) freq b3lyp/6-31g geom=connectivity ---------------------------------------------------------- 1/5=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.9465 -0.77949 1.44308 C 0.94707 0.77904 1.44258 H -0.00136 -1.17674 1.7725 H 1.68944 -1.12712 2.15266 H 1.6902 1.12647 2.15212 H -0.00031 1.17741 1.77187 H 1.23708 2.41716 -0.01281 H 2.90603 1.22424 -1.36756 H 2.90486 -1.22803 -1.36694 H 1.23482 -2.41869 -0.01158 C 1.34628 1.35403 0.09284 C 2.31541 0.68678 -0.65101 C 2.31472 -0.68965 -0.65067 C 1.34487 -1.35559 0.09348 C -1.44155 -1.14582 -0.20695 C -0.36637 -0.6989 -1.12325 C -0.36531 0.6981 -1.1238 C -1.43922 1.14727 -0.20721 O -1.96778 0.00152 0.3883 H -0.11078 -1.31408 -1.95459 H -0.10865 1.31223 -1.95554 O -1.83465 -2.23706 0.06634 O -1.82953 2.23962 0.06603 Add virtual bond connecting atoms C16 and C14 Dist= 4.16D+00. Add virtual bond connecting atoms C17 and C11 Dist= 4.16D+00. The following ModRedundant input section has been read: B 11 17 D B 14 16 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5585 estimate D2E/DX2 ! ! R2 R(1,3) 1.0792 estimate D2E/DX2 ! ! R3 R(1,4) 1.0846 estimate D2E/DX2 ! ! R4 R(1,14) 1.5205 estimate D2E/DX2 ! ! R5 R(2,5) 1.0846 estimate D2E/DX2 ! ! R6 R(2,6) 1.0792 estimate D2E/DX2 ! ! R7 R(2,11) 1.5205 estimate D2E/DX2 ! ! R8 R(7,11) 1.0739 estimate D2E/DX2 ! ! R9 R(8,12) 1.0729 estimate D2E/DX2 ! ! R10 R(9,13) 1.0729 estimate D2E/DX2 ! ! R11 R(10,14) 1.0739 estimate D2E/DX2 ! ! R12 R(11,12) 1.392 estimate D2E/DX2 ! ! R13 R(11,17) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R14 R(12,13) 1.3764 estimate D2E/DX2 ! ! R15 R(13,14) 1.3921 estimate D2E/DX2 ! ! R16 R(14,16) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R17 R(15,16) 1.4817 estimate D2E/DX2 ! ! R18 R(15,19) 1.3956 estimate D2E/DX2 ! ! R19 R(15,22) 1.1916 estimate D2E/DX2 ! ! R20 R(16,17) 1.397 estimate D2E/DX2 ! ! R21 R(16,20) 1.0653 estimate D2E/DX2 ! ! R22 R(17,18) 1.4816 estimate D2E/DX2 ! ! R23 R(17,21) 1.0653 estimate D2E/DX2 ! ! R24 R(18,19) 1.3953 estimate D2E/DX2 ! ! R25 R(18,23) 1.1917 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.6231 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.692 estimate D2E/DX2 ! ! A3 A(2,1,14) 112.2411 estimate D2E/DX2 ! ! A4 A(3,1,4) 106.4951 estimate D2E/DX2 ! ! A5 A(3,1,14) 111.196 estimate D2E/DX2 ! ! A6 A(4,1,14) 106.2481 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.6853 estimate D2E/DX2 ! ! A8 A(1,2,6) 111.6367 estimate D2E/DX2 ! ! A9 A(1,2,11) 112.2441 estimate D2E/DX2 ! ! A10 A(5,2,6) 106.4761 estimate D2E/DX2 ! ! A11 A(5,2,11) 106.2423 estimate D2E/DX2 ! ! A12 A(6,2,11) 111.2079 estimate D2E/DX2 ! ! A13 A(2,11,7) 115.7855 estimate D2E/DX2 ! ! A14 A(2,11,12) 118.4167 estimate D2E/DX2 ! ! A15 A(2,11,17) 100.0148 estimate D2E/DX2 ! ! A16 A(7,11,12) 119.5207 estimate D2E/DX2 ! ! A17 A(7,11,17) 99.3024 estimate D2E/DX2 ! ! A18 A(12,11,17) 95.9242 estimate D2E/DX2 ! ! A19 A(8,12,11) 119.9998 estimate D2E/DX2 ! ! A20 A(8,12,13) 120.0913 estimate D2E/DX2 ! ! A21 A(11,12,13) 118.6108 estimate D2E/DX2 ! ! A22 A(9,13,12) 120.0889 estimate D2E/DX2 ! ! A23 A(9,13,14) 120.0024 estimate D2E/DX2 ! ! A24 A(12,13,14) 118.6113 estimate D2E/DX2 ! ! A25 A(1,14,10) 115.7882 estimate D2E/DX2 ! ! A26 A(1,14,13) 118.4082 estimate D2E/DX2 ! ! A27 A(1,14,16) 100.0208 estimate D2E/DX2 ! ! A28 A(10,14,13) 119.5151 estimate D2E/DX2 ! ! A29 A(10,14,16) 99.3044 estimate D2E/DX2 ! ! A30 A(13,14,16) 95.9392 estimate D2E/DX2 ! ! A31 A(16,15,19) 106.8228 estimate D2E/DX2 ! ! A32 A(16,15,22) 131.1036 estimate D2E/DX2 ! ! A33 A(19,15,22) 122.0496 estimate D2E/DX2 ! ! A34 A(14,16,15) 97.607 estimate D2E/DX2 ! ! A35 A(14,16,17) 107.3449 estimate D2E/DX2 ! ! A36 A(14,16,20) 94.1634 estimate D2E/DX2 ! ! A37 A(15,16,17) 107.6033 estimate D2E/DX2 ! ! A38 A(15,16,20) 118.8498 estimate D2E/DX2 ! ! A39 A(17,16,20) 125.238 estimate D2E/DX2 ! ! A40 A(11,17,16) 107.3691 estimate D2E/DX2 ! ! A41 A(11,17,18) 97.5505 estimate D2E/DX2 ! ! A42 A(11,17,21) 94.1549 estimate D2E/DX2 ! ! A43 A(16,17,18) 107.6001 estimate D2E/DX2 ! ! A44 A(16,17,21) 125.2391 estimate D2E/DX2 ! ! A45 A(18,17,21) 118.8732 estimate D2E/DX2 ! ! A46 A(17,18,19) 106.8388 estimate D2E/DX2 ! ! A47 A(17,18,23) 131.0804 estimate D2E/DX2 ! ! A48 A(19,18,23) 122.0565 estimate D2E/DX2 ! ! A49 A(15,19,18) 110.5006 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 117.1548 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0099 estimate D2E/DX2 ! ! D3 D(3,1,2,11) -125.6308 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -0.0095 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -117.1544 estimate D2E/DX2 ! ! D6 D(4,1,2,11) 117.2049 estimate D2E/DX2 ! ! D7 D(14,1,2,5) -117.2335 estimate D2E/DX2 ! ! D8 D(14,1,2,6) 125.6216 estimate D2E/DX2 ! ! D9 D(14,1,2,11) -0.0191 estimate D2E/DX2 ! ! D10 D(2,1,14,10) -171.9738 estimate D2E/DX2 ! ! D11 D(2,1,14,13) 35.9725 estimate D2E/DX2 ! ! D12 D(2,1,14,16) -66.4452 estimate D2E/DX2 ! ! D13 D(3,1,14,10) -46.1293 estimate D2E/DX2 ! ! D14 D(3,1,14,13) 161.817 estimate D2E/DX2 ! ! D15 D(3,1,14,16) 59.3993 estimate D2E/DX2 ! ! D16 D(4,1,14,10) 69.3524 estimate D2E/DX2 ! ! D17 D(4,1,14,13) -82.7013 estimate D2E/DX2 ! ! D18 D(4,1,14,16) 174.881 estimate D2E/DX2 ! ! D19 D(1,2,11,7) 171.9781 estimate D2E/DX2 ! ! D20 D(1,2,11,12) -35.9431 estimate D2E/DX2 ! ! D21 D(1,2,11,17) 66.4559 estimate D2E/DX2 ! ! D22 D(5,2,11,7) -69.3581 estimate D2E/DX2 ! ! D23 D(5,2,11,12) 82.7207 estimate D2E/DX2 ! ! D24 D(5,2,11,17) -174.8803 estimate D2E/DX2 ! ! D25 D(6,2,11,7) 46.1038 estimate D2E/DX2 ! ! D26 D(6,2,11,12) -161.8174 estimate D2E/DX2 ! ! D27 D(6,2,11,17) -59.4184 estimate D2E/DX2 ! ! D28 D(2,11,12,8) -154.7505 estimate D2E/DX2 ! ! D29 D(2,11,12,13) 38.2446 estimate D2E/DX2 ! ! D30 D(7,11,12,8) -3.7325 estimate D2E/DX2 ! ! D31 D(7,11,12,13) -170.7374 estimate D2E/DX2 ! ! D32 D(17,11,12,8) 100.4798 estimate D2E/DX2 ! ! D33 D(17,11,12,13) -66.5251 estimate D2E/DX2 ! ! D34 D(2,11,17,16) -62.7294 estimate D2E/DX2 ! ! D35 D(2,11,17,18) 48.4352 estimate D2E/DX2 ! ! D36 D(2,11,17,21) 168.3035 estimate D2E/DX2 ! ! D37 D(7,11,17,16) 178.8104 estimate D2E/DX2 ! ! D38 D(7,11,17,18) -70.025 estimate D2E/DX2 ! ! D39 D(7,11,17,21) 49.8434 estimate D2E/DX2 ! ! D40 D(12,11,17,16) 57.5464 estimate D2E/DX2 ! ! D41 D(12,11,17,18) 168.711 estimate D2E/DX2 ! ! D42 D(12,11,17,21) -71.4207 estimate D2E/DX2 ! ! D43 D(8,12,13,9) 0.0049 estimate D2E/DX2 ! ! D44 D(8,12,13,14) -166.991 estimate D2E/DX2 ! ! D45 D(11,12,13,9) 166.9977 estimate D2E/DX2 ! ! D46 D(11,12,13,14) 0.0018 estimate D2E/DX2 ! ! D47 D(9,13,14,1) 154.7373 estimate D2E/DX2 ! ! D48 D(9,13,14,10) 3.7431 estimate D2E/DX2 ! ! D49 D(9,13,14,16) -100.4794 estimate D2E/DX2 ! ! D50 D(12,13,14,1) -38.2553 estimate D2E/DX2 ! ! D51 D(12,13,14,10) 170.7505 estimate D2E/DX2 ! ! D52 D(12,13,14,16) 66.5281 estimate D2E/DX2 ! ! D53 D(1,14,16,15) -48.4217 estimate D2E/DX2 ! ! D54 D(1,14,16,17) 62.762 estimate D2E/DX2 ! ! D55 D(1,14,16,20) -168.2768 estimate D2E/DX2 ! ! D56 D(10,14,16,15) 70.0435 estimate D2E/DX2 ! ! D57 D(10,14,16,17) -178.7729 estimate D2E/DX2 ! ! D58 D(10,14,16,20) -49.8116 estimate D2E/DX2 ! ! D59 D(13,14,16,15) -168.694 estimate D2E/DX2 ! ! D60 D(13,14,16,17) -57.5104 estimate D2E/DX2 ! ! D61 D(13,14,16,20) 71.4509 estimate D2E/DX2 ! ! D62 D(19,15,16,14) 106.1871 estimate D2E/DX2 ! ! D63 D(19,15,16,17) -4.7854 estimate D2E/DX2 ! ! D64 D(19,15,16,20) -154.7687 estimate D2E/DX2 ! ! D65 D(22,15,16,14) -72.0149 estimate D2E/DX2 ! ! D66 D(22,15,16,17) 177.0125 estimate D2E/DX2 ! ! D67 D(22,15,16,20) 27.0293 estimate D2E/DX2 ! ! D68 D(16,15,19,18) 7.9818 estimate D2E/DX2 ! ! D69 D(22,15,19,18) -173.6165 estimate D2E/DX2 ! ! D70 D(14,16,17,11) -0.0197 estimate D2E/DX2 ! ! D71 D(14,16,17,18) -104.1225 estimate D2E/DX2 ! ! D72 D(14,16,17,21) 108.2757 estimate D2E/DX2 ! ! D73 D(15,16,17,11) 104.1381 estimate D2E/DX2 ! ! D74 D(15,16,17,18) 0.0353 estimate D2E/DX2 ! ! D75 D(15,16,17,21) -147.5665 estimate D2E/DX2 ! ! D76 D(20,16,17,11) -108.3053 estimate D2E/DX2 ! ! D77 D(20,16,17,18) 147.5919 estimate D2E/DX2 ! ! D78 D(20,16,17,21) -0.0099 estimate D2E/DX2 ! ! D79 D(11,17,18,19) -106.2472 estimate D2E/DX2 ! ! D80 D(11,17,18,23) 71.9424 estimate D2E/DX2 ! ! D81 D(16,17,18,19) 4.7286 estimate D2E/DX2 ! ! D82 D(16,17,18,23) -177.0818 estimate D2E/DX2 ! ! D83 D(21,17,18,19) 154.7459 estimate D2E/DX2 ! ! D84 D(21,17,18,23) -27.0645 estimate D2E/DX2 ! ! D85 D(17,18,19,15) -7.9613 estimate D2E/DX2 ! ! D86 D(23,18,19,15) 173.6488 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input 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 2.906028 1.224243 -1.367564 9 1 0 2.904862 -1.228028 -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 -1.123252 17 6 0 -0.365309 0.698096 -1.123800 18 6 0 -1.439219 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 1.312230 -1.955536 22 8 0 -1.834654 -2.237059 0.066338 23 8 0 -1.829528 2.239616 0.066034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558527 0.000000 3 H 1.079248 2.198508 0.000000 4 H 1.084582 2.165357 1.733724 0.000000 5 H 2.165299 1.084619 2.882756 2.253594 0.000000 6 H 2.198639 1.079197 2.354150 2.882903 1.733499 7 H 3.524576 2.210367 4.199670 4.178021 2.560882 8 H 3.969181 3.454363 4.906899 4.404658 3.725045 9 H 3.454354 3.969213 4.278420 3.724922 4.404866 10 H 2.210463 3.524607 2.500711 2.561013 4.178177 11 C 2.556342 1.520456 3.322983 3.242956 2.100166 12 C 2.899835 2.502793 3.835823 3.397446 2.905466 13 C 2.502773 2.899865 3.387219 2.905349 3.397644 14 C 1.520531 2.556359 2.159503 2.100282 3.243134 15 C 2.925678 3.483039 2.448128 3.920617 4.531712 16 C 2.883777 3.239278 2.957525 3.891188 4.276625 17 C 3.239285 2.883609 3.469299 4.276520 3.891051 18 C 3.482458 2.924344 3.374568 4.531044 3.919202 19 O 3.196185 3.195687 2.677898 4.214512 4.213956 20 H 3.598301 4.128068 3.731226 4.488348 5.105377 21 H 4.127859 3.598061 4.483833 5.104986 4.488120 22 O 3.428520 4.327688 2.719602 4.243107 5.299852 23 O 4.326383 3.426029 4.233876 5.298309 4.240205 6 7 8 9 10 6 H 0.000000 7 H 2.500641 0.000000 8 H 4.278437 2.458413 0.000000 9 H 4.906961 4.231144 2.452271 0.000000 10 H 4.199785 4.835856 4.231146 2.458397 0.000000 11 C 2.159545 1.073933 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 5.085834 4.499296 2.970075 16 C 3.469331 3.676139 3.803519 3.322697 2.599481 17 C 2.957677 2.599452 3.322332 3.803036 3.675842 18 C 2.447063 2.968672 4.498167 5.085080 4.461484 19 O 2.677297 4.033283 5.322794 5.323096 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 4.234649 5.577062 6.042413 5.053261 3.075833 23 O 2.717386 3.072758 5.050908 6.040895 5.576388 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 4.203618 3.809795 2.810408 0.000000 16 C 2.937105 3.055335 2.722430 2.200000 1.481679 17 C 2.200000 2.722118 3.054869 2.936683 2.323566 18 C 2.809232 3.808709 4.202733 3.755777 2.293092 19 O 3.591601 4.460438 4.460605 3.591984 1.395580 20 H 3.665217 3.404285 2.823672 2.513006 2.203071 21 H 2.512852 2.822957 3.403370 3.664486 3.297909 22 O 4.797394 5.127032 4.486182 3.299556 1.191642 23 O 3.297079 4.483970 5.125334 4.796152 3.418514 16 17 18 19 20 16 C 0.000000 17 C 1.396998 0.000000 18 C 2.323462 1.481612 0.000000 19 O 2.310825 2.310755 1.395258 0.000000 20 H 1.065314 2.191768 3.297926 3.266254 0.000000 21 H 2.191749 1.065278 2.203237 3.266172 2.626310 22 O 2.436578 3.491495 3.418314 2.265533 2.812078 23 O 3.491435 2.436376 1.191733 2.265397 4.434611 21 22 23 21 H 0.000000 22 O 4.434468 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 2.906028 1.224243 -1.367564 9 1 0 2.904862 -1.228028 -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 -1.123252 17 6 0 -0.365309 0.698096 -1.123800 18 6 0 -1.439219 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 1.312230 -1.955536 22 8 0 -1.834654 -2.237059 0.066338 23 8 0 -1.829528 2.239616 0.066034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2075503 0.8985907 0.6845764 Standard basis: 6-31G (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, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.1352173017 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 1.00D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.484141143 A.U. after 16 cycles NFock= 16 Conv=0.34D-08 -V/T= 2.0044 ********************************************************************** 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 -- -19.20472 -19.16062 -19.16052 -10.33745 -10.33736 Alpha occ. eigenvalues -- -10.23100 -10.23091 -10.22525 -10.22480 -10.20519 Alpha occ. eigenvalues -- -10.20464 -10.20317 -10.20309 -1.15467 -1.10058 Alpha occ. eigenvalues -- -1.05713 -0.88406 -0.82774 -0.77777 -0.77777 Alpha occ. eigenvalues -- -0.70218 -0.64632 -0.63326 -0.63175 -0.57902 Alpha occ. eigenvalues -- -0.54502 -0.52309 -0.50956 -0.49492 -0.46692 Alpha occ. eigenvalues -- -0.46189 -0.44986 -0.44749 -0.44495 -0.43652 Alpha occ. eigenvalues -- -0.42520 -0.42263 -0.39071 -0.37940 -0.37736 Alpha occ. eigenvalues -- -0.35783 -0.34940 -0.32457 -0.30714 -0.28051 Alpha occ. eigenvalues -- -0.26537 -0.25090 Alpha virt. eigenvalues -- -0.07787 -0.04861 0.02974 0.03777 0.07321 Alpha virt. eigenvalues -- 0.09782 0.10016 0.11646 0.12342 0.12349 Alpha virt. eigenvalues -- 0.14915 0.15260 0.17273 0.17747 0.17793 Alpha virt. eigenvalues -- 0.19651 0.20856 0.21828 0.22564 0.23456 Alpha virt. eigenvalues -- 0.27413 0.27978 0.31949 0.33272 0.39097 Alpha virt. eigenvalues -- 0.40004 0.41722 0.44818 0.48602 0.49229 Alpha virt. eigenvalues -- 0.50186 0.53913 0.54774 0.55715 0.56634 Alpha virt. eigenvalues -- 0.58558 0.60007 0.60744 0.61887 0.62994 Alpha virt. eigenvalues -- 0.64118 0.65494 0.66372 0.67885 0.71814 Alpha virt. eigenvalues -- 0.71985 0.72311 0.75047 0.78834 0.79855 Alpha virt. eigenvalues -- 0.81003 0.82492 0.82692 0.84395 0.85159 Alpha virt. eigenvalues -- 0.86898 0.87541 0.87563 0.89409 0.89958 Alpha virt. eigenvalues -- 0.92707 0.93779 0.94304 0.97122 0.97658 Alpha virt. eigenvalues -- 0.99236 1.01376 1.05049 1.06374 1.07193 Alpha virt. eigenvalues -- 1.09865 1.11098 1.12095 1.15418 1.18379 Alpha virt. eigenvalues -- 1.22015 1.27275 1.28855 1.30262 1.36490 Alpha virt. eigenvalues -- 1.37671 1.41762 1.50814 1.60027 1.60901 Alpha virt. eigenvalues -- 1.88714 1.91542 2.02930 2.12509 2.44746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.171238 0.281210 0.363840 0.384052 -0.037029 -0.028240 2 C 0.281210 5.171405 -0.028267 -0.037018 0.384042 0.363815 3 H 0.363840 -0.028267 0.546398 -0.035005 0.003727 -0.008138 4 H 0.384052 -0.037018 -0.035005 0.579474 -0.012142 0.003725 5 H -0.037029 0.384042 0.003727 -0.012142 0.579519 -0.035020 6 H -0.028240 0.363815 -0.008138 0.003725 -0.035020 0.546273 7 H 0.005330 -0.044282 -0.000128 -0.000119 -0.001415 -0.000872 8 H -0.000061 0.004828 0.000012 -0.000007 -0.000006 -0.000168 9 H 0.004829 -0.000061 -0.000168 -0.000006 -0.000007 0.000012 10 H -0.044294 0.005330 -0.000876 -0.001414 -0.000119 -0.000128 11 C -0.044065 0.351697 0.001866 0.002597 -0.045666 -0.033749 12 C -0.027778 -0.045663 0.000609 0.001626 -0.005737 0.004685 13 C -0.045663 -0.027781 0.004687 -0.005738 0.001625 0.000609 14 C 0.351692 -0.044059 -0.033758 -0.045659 0.002598 0.001864 15 C -0.007152 0.000670 0.008450 0.000092 -0.000055 -0.000365 16 C -0.009577 -0.013099 -0.010388 0.002557 0.000094 0.001688 17 C -0.013116 -0.009620 0.001689 0.000094 0.002558 -0.010398 18 C 0.000673 -0.007159 -0.000365 -0.000055 0.000092 0.008469 19 O 0.002460 0.002467 -0.001062 0.000082 0.000083 -0.001079 20 H 0.001089 0.000105 0.000114 -0.000035 0.000006 -0.000024 21 H 0.000106 0.001089 -0.000024 0.000006 -0.000035 0.000114 22 O -0.004799 0.000054 0.004636 -0.000051 -0.000002 -0.000014 23 O 0.000054 -0.004837 -0.000014 -0.000002 -0.000051 0.004669 7 8 9 10 11 12 1 C 0.005330 -0.000061 0.004829 -0.044294 -0.044065 -0.027778 2 C -0.044282 0.004828 -0.000061 0.005330 0.351697 -0.045663 3 H -0.000128 0.000012 -0.000168 -0.000876 0.001866 0.000609 4 H -0.000119 -0.000007 -0.000006 -0.001414 0.002597 0.001626 5 H -0.001415 -0.000006 -0.000007 -0.000119 -0.045666 -0.005737 6 H -0.000872 -0.000168 0.000012 -0.000128 -0.033749 0.004685 7 H 0.571619 -0.006441 -0.000137 -0.000010 0.366606 -0.038890 8 H -0.006441 0.577830 -0.006591 -0.000137 -0.044356 0.371545 9 H -0.000137 -0.006591 0.577851 -0.006443 0.005318 -0.041578 10 H -0.000010 -0.000137 -0.006443 0.571725 0.000161 0.007769 11 C 0.366606 -0.044356 0.005318 0.000161 5.040056 0.491644 12 C -0.038890 0.371545 -0.041578 0.007769 0.491644 4.967563 13 C 0.007767 -0.041574 0.371551 -0.038901 -0.057584 0.518125 14 C 0.000161 0.005317 -0.044361 0.366630 -0.016500 -0.057573 15 C -0.000052 0.000010 -0.000041 0.000909 0.000030 0.001294 16 C 0.001947 -0.000126 0.001144 -0.017320 -0.021233 -0.037725 17 C -0.017330 0.001143 -0.000127 0.001948 0.127452 -0.011670 18 C 0.000913 -0.000041 0.000010 -0.000052 -0.003930 -0.000749 19 O 0.000094 0.000000 0.000000 0.000093 -0.001983 -0.000048 20 H -0.000038 0.000009 0.000680 -0.001135 0.000840 -0.000394 21 H -0.001131 0.000682 0.000009 -0.000038 -0.008734 -0.005278 22 O 0.000000 0.000000 -0.000002 0.002814 0.000010 0.000009 23 O 0.002839 -0.000002 0.000000 0.000000 -0.001102 0.000140 13 14 15 16 17 18 1 C -0.045663 0.351692 -0.007152 -0.009577 -0.013116 0.000673 2 C -0.027781 -0.044059 0.000670 -0.013099 -0.009620 -0.007159 3 H 0.004687 -0.033758 0.008450 -0.010388 0.001689 -0.000365 4 H -0.005738 -0.045659 0.000092 0.002557 0.000094 -0.000055 5 H 0.001625 0.002598 -0.000055 0.000094 0.002558 0.000092 6 H 0.000609 0.001864 -0.000365 0.001688 -0.010398 0.008469 7 H 0.007767 0.000161 -0.000052 0.001947 -0.017330 0.000913 8 H -0.041574 0.005317 0.000010 -0.000126 0.001143 -0.000041 9 H 0.371551 -0.044361 -0.000041 0.001144 -0.000127 0.000010 10 H -0.038901 0.366630 0.000909 -0.017320 0.001948 -0.000052 11 C -0.057584 -0.016500 0.000030 -0.021233 0.127452 -0.003930 12 C 0.518125 -0.057573 0.001294 -0.037725 -0.011670 -0.000749 13 C 4.967517 0.491715 -0.000741 -0.011654 -0.037758 0.001295 14 C 0.491715 5.039980 -0.003894 0.127355 -0.021248 0.000030 15 C -0.000741 -0.003894 4.742186 0.175101 -0.006939 -0.014438 16 C -0.011654 0.127355 0.175101 5.686275 0.195789 -0.006939 17 C -0.037758 -0.021248 -0.006939 0.195789 5.686381 0.175095 18 C 0.001295 0.000030 -0.014438 -0.006939 0.175095 4.742311 19 O -0.000047 -0.001980 0.082036 -0.140210 -0.140248 0.081978 20 H -0.005271 -0.008737 -0.028418 0.367590 -0.028819 0.003840 21 H -0.000393 0.000840 0.003842 -0.028826 0.367633 -0.028383 22 O 0.000138 -0.001090 0.562135 -0.090380 0.003625 0.000912 23 O 0.000009 0.000011 0.000914 0.003631 -0.090451 0.561922 19 20 21 22 23 1 C 0.002460 0.001089 0.000106 -0.004799 0.000054 2 C 0.002467 0.000105 0.001089 0.000054 -0.004837 3 H -0.001062 0.000114 -0.000024 0.004636 -0.000014 4 H 0.000082 -0.000035 0.000006 -0.000051 -0.000002 5 H 0.000083 0.000006 -0.000035 -0.000002 -0.000051 6 H -0.001079 -0.000024 0.000114 -0.000014 0.004669 7 H 0.000094 -0.000038 -0.001131 0.000000 0.002839 8 H 0.000000 0.000009 0.000682 0.000000 -0.000002 9 H 0.000000 0.000680 0.000009 -0.000002 0.000000 10 H 0.000093 -0.001135 -0.000038 0.002814 0.000000 11 C -0.001983 0.000840 -0.008734 0.000010 -0.001102 12 C -0.000048 -0.000394 -0.005278 0.000009 0.000140 13 C -0.000047 -0.005271 -0.000393 0.000138 0.000009 14 C -0.001980 -0.008737 0.000840 -0.001090 0.000011 15 C 0.082036 -0.028418 0.003842 0.562135 0.000914 16 C -0.140210 0.367590 -0.028826 -0.090380 0.003631 17 C -0.140248 -0.028819 0.367633 0.003625 -0.090451 18 C 0.081978 0.003840 -0.028383 0.000912 0.561922 19 O 8.762750 0.003338 0.003336 -0.084508 -0.084537 20 H 0.003338 0.528214 -0.002248 0.000553 -0.000033 21 H 0.003336 -0.002248 0.528110 -0.000033 0.000546 22 O -0.084508 0.000553 -0.000033 7.972678 -0.000017 23 O -0.084537 -0.000033 0.000546 -0.000017 7.973234 Mulliken charges: 1 1 C -0.304800 2 C -0.304865 3 H 0.182165 4 H 0.162945 5 H 0.162942 6 H 0.182270 7 H 0.153570 8 H 0.138134 9 H 0.138118 10 H 0.153489 11 C -0.109375 12 C -0.091926 13 C -0.091931 14 C -0.109333 15 C 0.484426 16 C -0.175693 17 C -0.175684 18 C 0.484570 19 O -0.483013 20 H 0.168772 21 H 0.168811 22 O -0.366668 23 O -0.366923 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040310 2 C 0.040347 11 C 0.044195 12 C 0.046209 13 C 0.046187 14 C 0.044155 15 C 0.484426 16 C -0.006921 17 C -0.006872 18 C 0.484570 19 O -0.483013 22 O -0.366668 23 O -0.366923 Electronic spatial extent (au): = 1845.8735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6869 Y= -0.0061 Z= -1.8434 Tot= 5.9782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.8316 YY= -83.2975 ZZ= -69.0148 XY= -0.0007 XZ= 2.4843 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4503 YY= -4.9162 ZZ= 9.3665 XY= -0.0007 XZ= 2.4843 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.7070 YYY= -0.0775 ZZZ= 1.0137 XYY= 30.4257 XXY= 0.0533 XXZ= -12.3731 XZZ= 0.0558 YZZ= 0.0037 YYZ= -4.3336 XYZ= 0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1201.8737 YYYY= -857.8009 ZZZZ= -403.5188 XXXY= -0.1122 XXXZ= -5.9272 YYYX= 0.0462 YYYZ= 0.0068 ZZZX= -2.2772 ZZZY= -0.0027 XXYY= -369.3403 XXZZ= -247.2881 YYZZ= -188.0091 XXYZ= 0.0063 YYXZ= 0.1820 ZZXY= 0.0133 N-N= 8.241352173017D+02 E-N=-3.077043967233D+03 KE= 6.097801905294D+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 0.003926478 0.005082458 -0.006893705 2 6 0.004040756 -0.005094463 -0.006813151 3 1 -0.007297221 -0.003853878 0.003616119 4 1 0.005107211 -0.003572393 0.006613581 5 1 0.005108860 0.003562502 0.006599268 6 1 -0.007332230 0.003859019 0.003595761 7 1 -0.001358531 0.009260166 -0.000841844 8 1 0.005614525 0.004893380 -0.006518753 9 1 0.005602305 -0.004904768 -0.006517739 10 1 -0.001368924 -0.009263336 -0.000831328 11 6 -0.013710169 -0.002708116 0.003687904 12 6 0.007365660 0.005598779 -0.002087650 13 6 0.007351318 -0.005630038 -0.002089722 14 6 -0.013672807 0.002725904 0.003711087 15 6 0.023034283 0.030143764 -0.023187327 16 6 0.003157328 -0.015573872 0.010307845 17 6 0.003167693 0.015529286 0.010343286 18 6 0.022887797 -0.029961665 -0.023253944 19 8 -0.022288020 -0.000066132 0.022309609 20 1 0.002764223 -0.006147081 -0.008189685 21 1 0.002763083 0.006158126 -0.008203656 22 8 -0.017493900 -0.050056354 0.012329333 23 8 -0.017369718 0.050018714 0.012314713 ------------------------------------------------------------------- Cartesian Forces: Max 0.050056354 RMS 0.013867756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054437297 RMS 0.007683536 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00060029 RMS(Int)= 0.00015273 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.946262 -0.779611 1.442980 2 6 0 0.946344 0.778870 1.442138 3 1 0 -0.001552 -1.176986 1.772399 4 1 0 1.689205 -1.127027 2.152667 5 1 0 1.689338 1.126621 2.151665 6 1 0 -0.001160 1.177078 1.771278 7 1 0 1.235866 2.416815 -0.013584 8 1 0 2.905273 1.224184 -1.367959 9 1 0 2.904878 -1.228060 -1.366974 10 1 0 1.235159 -2.418843 -0.011378 11 6 0 1.345358 1.353736 0.092268 12 6 0 2.314799 0.686627 -0.651353 13 6 0 2.314599 -0.689754 -0.650767 14 6 0 1.344978 -1.355707 0.093535 15 6 0 -1.441163 -1.145633 -0.206781 16 6 0 -0.365883 -0.698793 -1.122990 17 6 0 -0.364354 0.698292 -1.123208 18 6 0 -1.438238 1.147485 -0.206585 19 8 0 -1.967096 0.001742 0.388689 20 1 0 -0.110443 -1.313880 -1.954442 21 1 0 -0.107515 1.312497 -1.954835 22 8 0 -1.834526 -2.236824 0.066308 23 8 0 -1.828366 2.239859 0.066814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558482 0.000000 3 H 1.079248 2.198398 0.000000 4 H 1.084582 2.165442 1.733712 0.000000 5 H 2.165206 1.084619 2.882630 2.253649 0.000000 6 H 2.198640 1.079197 2.354064 2.883000 1.733500 7 H 3.524570 2.210388 4.199565 4.178155 2.560965 8 H 3.969168 3.454324 4.906842 4.404750 3.725019 9 H 3.454436 3.969224 4.278506 3.725043 4.404870 10 H 2.210362 3.524414 2.500705 2.560867 4.177960 11 C 2.556339 1.520471 3.322884 3.243095 2.100243 12 C 2.899824 2.502775 3.835767 3.397534 2.905461 13 C 2.502838 2.899868 3.387283 2.905438 3.397616 14 C 1.520481 2.556181 2.159553 2.100193 3.242906 15 C 2.924976 3.481787 2.447574 3.920019 4.530502 16 C 2.883134 3.238104 2.957142 3.890592 4.275446 17 C 3.238400 2.881914 3.468838 4.275542 3.889205 18 C 3.481466 2.922395 3.373960 4.529942 3.917079 19 O 3.195262 3.194028 2.677203 4.213582 4.212238 20 H 3.597853 4.127125 3.730944 4.487983 5.104447 21 H 4.127046 3.596499 4.483417 5.104023 4.486265 22 O 3.428043 4.326726 2.719154 4.242785 5.298971 23 O 4.325459 3.424182 4.233332 5.297170 4.237941 6 7 8 9 10 6 H 0.000000 7 H 2.500583 0.000000 8 H 4.278361 2.458377 0.000000 9 H 4.906971 4.231121 2.452244 0.000000 10 H 4.199641 4.835658 4.230985 2.458367 0.000000 11 C 2.159489 1.073933 2.140649 3.350695 3.775610 12 C 3.387233 2.136445 1.072917 2.127518 3.349497 13 C 3.835896 3.349693 2.127539 1.072919 2.136295 14 C 3.322936 3.775620 3.350571 2.140718 1.073929 15 C 3.373620 4.460364 5.084867 4.498991 2.970176 16 C 3.468242 3.674697 3.802408 3.322278 2.599536 17 C 2.956213 2.597170 3.320682 3.802385 3.675750 18 C 2.444997 2.966358 4.496750 5.084523 4.461372 19 O 2.675420 4.031546 5.321668 5.322677 4.034069 20 H 4.483057 4.415605 3.985007 3.073214 2.609039 21 H 3.730089 2.606270 3.070686 3.984285 4.416185 22 O 4.233542 5.575845 6.041638 5.053103 3.076057 23 O 2.715398 3.070391 5.049506 6.040349 5.576271 11 12 13 14 15 11 C 0.000000 12 C 1.392057 0.000000 13 C 2.380626 1.376381 0.000000 14 C 2.709443 2.380450 1.391993 0.000000 15 C 3.755126 4.202627 3.809291 2.810143 0.000000 16 C 2.935655 3.054158 2.721775 2.199662 1.481666 17 C 2.197749 2.720412 3.053958 2.936187 2.323664 18 C 2.807179 3.807294 4.201967 3.755307 2.293119 19 O 3.590000 4.459302 4.459993 3.591603 1.395585 20 H 3.663953 3.403214 2.823106 2.512809 2.203053 21 H 2.510611 2.821060 3.402387 3.663996 3.297986 22 O 4.796296 5.126255 4.485850 3.299447 1.191642 23 O 3.295206 4.482645 5.124618 4.795719 3.418528 16 17 18 19 20 16 C 0.000000 17 C 1.397086 0.000000 18 C 2.323464 1.481620 0.000000 19 O 2.310802 2.310799 1.395266 0.000000 20 H 1.065314 2.191862 3.297933 3.266234 0.000000 21 H 2.191804 1.065278 2.203277 3.266224 2.626379 22 O 2.436572 3.491598 3.418341 2.265542 2.812066 23 O 3.491442 2.436373 1.191733 2.265395 4.434613 21 22 23 21 H 0.000000 22 O 4.434553 0.000000 23 O 2.812186 4.476687 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 0.945712 -0.779375 1.443290 2 6 0 0.945436 0.779107 1.442385 3 1 0 -0.002139 -1.176954 1.772353 4 1 0 1.688457 -1.126592 2.153282 5 1 0 1.688072 1.127057 2.152189 6 1 0 -0.002288 1.177109 1.771137 7 1 0 1.235153 2.417060 -0.013290 8 1 0 2.905364 1.224758 -1.366962 9 1 0 2.905533 -1.227486 -1.365879 10 1 0 1.235556 -2.418598 -0.010890 11 6 0 1.344847 1.354010 0.092648 12 6 0 2.314733 0.687094 -0.650566 13 6 0 2.314849 -0.689287 -0.649925 14 6 0 1.345089 -1.355433 0.094024 15 6 0 -1.440982 -1.146012 -0.207393 16 6 0 -0.365445 -0.698961 -1.123199 17 6 0 -0.364238 0.698124 -1.123472 18 6 0 -1.438584 1.147106 -0.207288 19 8 0 -1.967411 0.001266 0.387824 20 1 0 -0.109538 -1.314023 -1.954525 21 1 0 -0.107214 1.312355 -1.955022 22 8 0 -1.834200 -2.237282 0.065585 23 8 0 -1.829071 2.239401 0.065914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2076816 0.8990923 0.6848361 Standard basis: 6-31G (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, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2431637951 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 1.00D-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_2_OPT+FRQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000161 -0.000077 Ang= -0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.484149955 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0044 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 0.003955614 0.005091035 -0.006870839 2 6 0.004112780 -0.005061316 -0.006730970 3 1 -0.007287735 -0.003871630 0.003604819 4 1 0.005109035 -0.003552002 0.006627088 5 1 0.005105961 0.003571409 0.006595664 6 1 -0.007314108 0.003850106 0.003612017 7 1 -0.001335417 0.009264248 -0.000819342 8 1 0.005621432 0.004893488 -0.006516609 9 1 0.005608582 -0.004907515 -0.006504629 10 1 -0.001371743 -0.009266855 -0.000833146 11 6 -0.013865580 -0.002737421 0.003670485 12 6 0.007527844 0.005526666 -0.002126713 13 6 0.007459770 -0.005482204 -0.002134681 14 6 -0.013860598 0.002654105 0.003698064 15 6 0.023038781 0.030139975 -0.023241138 16 6 0.003178591 -0.015684710 0.010353105 17 6 0.003249983 0.015603226 0.010394820 18 6 0.022765546 -0.029962915 -0.023297060 19 8 -0.022280975 -0.000030743 0.022306598 20 1 0.002744573 -0.006138748 -0.008200906 21 1 0.002694848 0.006143376 -0.008236702 22 8 -0.017510024 -0.050052722 0.012327673 23 8 -0.017347160 0.050011147 0.012322401 ------------------------------------------------------------------- Cartesian Forces: Max 0.050052722 RMS 0.013875893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054438899 RMS 0.007688017 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00060025 RMS(Int)= 0.00015274 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.945774 -0.779322 1.442637 2 6 0 0.946833 0.779159 1.442482 3 1 0 -0.002211 -1.176406 1.771913 4 1 0 1.688576 -1.127270 2.152210 5 1 0 1.689967 1.126378 2.152122 6 1 0 -0.000499 1.177657 1.771764 7 1 0 1.237419 2.417314 -0.012607 8 1 0 2.906044 1.224276 -1.367598 9 1 0 2.904108 -1.227968 -1.367334 10 1 0 1.233606 -2.418343 -0.012355 11 6 0 1.346391 1.354147 0.092898 12 6 0 2.315296 0.686876 -0.651100 13 6 0 2.314101 -0.689505 -0.651021 14 6 0 1.343945 -1.355296 0.092904 15 6 0 -1.440572 -1.146040 -0.206321 16 6 0 -0.365415 -0.699098 -1.122660 17 6 0 -0.364822 0.697987 -1.123539 18 6 0 -1.438829 1.147078 -0.207044 19 8 0 -1.967096 0.001306 0.388689 20 1 0 -0.109640 -1.314348 -1.953887 21 1 0 -0.108319 1.312030 -1.955389 22 8 0 -1.833493 -2.237303 0.067118 23 8 0 -1.829400 2.239381 0.066004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558481 0.000000 3 H 1.079248 2.198509 0.000000 4 H 1.084582 2.165264 1.733725 0.000000 5 H 2.165384 1.084619 2.882853 2.253649 0.000000 6 H 2.198528 1.079197 2.354063 2.882777 1.733487 7 H 3.524383 2.210266 4.199526 4.177805 2.560736 8 H 3.969192 3.454445 4.906909 4.404662 3.725166 9 H 3.454315 3.969200 4.278344 3.724896 4.404958 10 H 2.210484 3.524601 2.500653 2.561096 4.178311 11 C 2.556164 1.520406 3.322877 3.242728 2.100078 12 C 2.899838 2.502857 3.835838 3.397418 2.905555 13 C 2.502756 2.899853 3.387180 2.905344 3.397732 14 C 1.520547 2.556356 2.159447 2.100359 3.243272 15 C 2.923729 3.482046 2.446062 3.918494 4.530609 16 C 2.882082 3.238393 2.956060 3.889342 4.275647 17 C 3.238111 2.882966 3.468210 4.275341 3.890454 18 C 3.481206 2.923642 3.373236 4.529835 3.918604 19 O 3.194526 3.194764 2.676021 4.212794 4.213027 20 H 3.596738 4.127255 3.729901 4.486493 5.104414 21 H 4.126917 3.597614 4.482896 5.104056 4.487755 22 O 3.426673 4.326763 2.717613 4.240844 5.298713 23 O 4.325423 3.425552 4.232771 5.297429 4.239883 6 7 8 9 10 6 H 0.000000 7 H 2.500634 0.000000 8 H 4.278523 2.458383 0.000000 9 H 4.906904 4.230983 2.452244 0.000000 10 H 4.199680 4.835659 4.231123 2.458361 0.000000 11 C 2.159595 1.073933 2.140662 3.350534 3.775643 12 C 3.387335 2.136330 1.072917 2.127515 3.349692 13 C 3.835825 3.349498 2.127542 1.072919 2.136410 14 C 3.322943 3.775588 3.350733 2.140705 1.073929 15 C 3.374344 4.461688 5.085276 4.497878 2.967761 16 C 3.468870 3.676047 3.802868 3.321046 2.597200 17 C 2.957295 2.599506 3.321913 3.801926 3.674400 18 C 2.446510 2.968773 4.497862 5.084114 4.460049 19 O 2.676602 4.033243 5.322376 5.321969 4.032373 20 H 4.483579 4.416836 3.985310 3.071511 2.606273 21 H 3.731132 2.609036 3.072390 3.983982 4.414955 22 O 4.234104 5.576945 6.041866 5.051858 3.073465 23 O 2.716938 3.072982 5.050750 6.040121 5.575172 11 12 13 14 15 11 C 0.000000 12 C 1.391963 0.000000 13 C 2.380418 1.376381 0.000000 14 C 2.709443 2.380658 1.392087 0.000000 15 C 3.756012 4.202851 3.808380 2.808355 0.000000 16 C 2.936609 3.054424 2.720724 2.197749 1.481687 17 C 2.199662 2.721462 3.053693 2.935233 2.323567 18 C 2.808966 3.808205 4.201742 3.754421 2.293119 19 O 3.591220 4.459826 4.459469 3.590383 1.395588 20 H 3.664726 3.403303 2.821775 2.510765 2.203111 21 H 2.512655 2.822392 3.402299 3.663223 3.297916 22 O 4.796961 5.126315 4.484857 3.297683 1.191642 23 O 3.296970 4.483639 5.124558 4.795054 3.418542 16 17 18 19 20 16 C 0.000000 17 C 1.397086 0.000000 18 C 2.323561 1.481599 0.000000 19 O 2.310870 2.310731 1.395262 0.000000 20 H 1.065314 2.191824 3.298003 3.266305 0.000000 21 H 2.191842 1.065278 2.203220 3.266152 2.626379 22 O 2.436575 3.491502 3.418327 2.265530 2.812112 23 O 3.491538 2.436370 1.191733 2.265407 4.434696 21 22 23 21 H 0.000000 22 O 4.434470 0.000000 23 O 2.812140 4.476687 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 0.944865 -0.779559 1.442884 2 6 0 0.946284 0.778922 1.442791 3 1 0 -0.003342 -1.176436 1.771773 4 1 0 1.687308 -1.127706 2.152735 5 1 0 1.689220 1.125942 2.152737 6 1 0 -0.001085 1.177626 1.771717 7 1 0 1.237820 2.417067 -0.012119 8 1 0 2.906700 1.223697 -1.366503 9 1 0 2.904197 -1.228546 -1.366337 10 1 0 1.232888 -2.418589 -0.012060 11 6 0 1.346504 1.353871 0.093387 12 6 0 2.315547 0.686406 -0.650257 13 6 0 2.314034 -0.689975 -0.650233 14 6 0 1.343432 -1.355571 0.093285 15 6 0 -1.440920 -1.145659 -0.207025 16 6 0 -0.365299 -0.698930 -1.122923 17 6 0 -0.364383 0.698155 -1.123748 18 6 0 -1.438646 1.147458 -0.207657 19 8 0 -1.967411 0.001785 0.387824 20 1 0 -0.109341 -1.314207 -1.954075 21 1 0 -0.107411 1.312171 -1.955473 22 8 0 -1.834200 -2.236842 0.066217 23 8 0 -1.829071 2.239841 0.065282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2076815 0.8990924 0.6848361 Standard basis: 6-31G (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, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 824.2431430598 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 1.00D-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_2_OPT+FRQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000000 0.000154 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.484150061 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0044 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 0.003998397 0.005049309 -0.006811650 2 6 0.004069886 -0.005103058 -0.006790203 3 1 -0.007279187 -0.003845019 0.003632317 4 1 0.005104297 -0.003581308 0.006609974 5 1 0.005110661 0.003542122 0.006612785 6 1 -0.007322703 0.003876760 0.003584447 7 1 -0.001361337 0.009263695 -0.000843676 8 1 0.005620811 0.004896127 -0.006505653 9 1 0.005609218 -0.004904879 -0.006515587 10 1 -0.001345765 -0.009267450 -0.000808821 11 6 -0.013897904 -0.002636198 0.003674889 12 6 0.007474013 0.005450758 -0.002132560 13 6 0.007513525 -0.005558166 -0.002128868 14 6 -0.013828384 0.002755309 0.003693646 15 6 0.022912282 0.030145179 -0.023230348 16 6 0.003239668 -0.015647868 0.010359536 17 6 0.003188996 0.015640324 0.010388422 18 6 0.022892140 -0.029957852 -0.023307845 19 8 -0.022280987 -0.000101555 0.022306660 20 1 0.002696050 -0.006132275 -0.008222709 21 1 0.002743410 0.006149845 -0.008214873 22 8 -0.017471260 -0.050048903 0.012337075 23 8 -0.017385826 0.050015104 0.012313041 ------------------------------------------------------------------- Cartesian Forces: Max 0.050048903 RMS 0.013875889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054424803 RMS 0.007688018 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.02810 0.00404 0.00807 0.01133 0.01148 Eigenvalues --- 0.01403 0.01440 0.02015 0.02319 0.02333 Eigenvalues --- 0.02721 0.03284 0.03641 0.03720 0.03840 Eigenvalues --- 0.04128 0.04750 0.04793 0.05006 0.05299 Eigenvalues --- 0.06875 0.06906 0.07274 0.07586 0.07933 Eigenvalues --- 0.08276 0.08546 0.09667 0.09899 0.10711 Eigenvalues --- 0.11377 0.12616 0.12685 0.14572 0.15624 Eigenvalues --- 0.15684 0.20024 0.22416 0.24824 0.24989 Eigenvalues --- 0.24995 0.28049 0.29925 0.32287 0.33190 Eigenvalues --- 0.35442 0.35447 0.36038 0.36089 0.36098 Eigenvalues --- 0.36738 0.36738 0.36864 0.36864 0.37829 Eigenvalues --- 0.37833 0.41289 0.42539 0.45096 0.45336 Eigenvalues --- 0.48795 1.09090 1.09138 Eigenvectors required to have negative eigenvalues: R13 R16 D50 D29 D11 1 0.59362 0.54440 0.14311 -0.13979 -0.13586 D20 D75 D77 D28 D47 1 0.13281 -0.12539 0.12529 -0.12227 0.12001 RFO step: Lambda0=2.211406022D-03 Lambda=-1.39226681D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02823772 RMS(Int)= 0.00026301 Iteration 2 RMS(Cart)= 0.00024337 RMS(Int)= 0.00012648 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94519 0.00668 0.00000 0.01659 0.01649 2.96168 R2 2.03948 0.00893 0.00000 0.02575 0.02575 2.06523 R3 2.04956 0.00897 0.00000 0.02413 0.02413 2.07369 R4 2.87339 0.00414 0.00000 0.00367 0.00362 2.87700 R5 2.04963 0.00896 0.00000 0.02408 0.02408 2.07371 R6 2.03939 0.00896 0.00000 0.02579 0.02579 2.06517 R7 2.87324 0.00417 0.00000 0.00364 0.00362 2.87686 R8 2.02944 0.00939 0.00000 0.02428 0.02428 2.05372 R9 2.02752 0.00990 0.00000 0.02602 0.02602 2.05354 R10 2.02752 0.00989 0.00000 0.02598 0.02598 2.05351 R11 2.02943 0.00939 0.00000 0.02431 0.02431 2.05374 R12 2.63056 0.01510 0.00000 0.01683 0.01685 2.64741 R13 4.15740 -0.00180 0.00000 0.16717 0.16722 4.32462 R14 2.60108 0.01355 0.00000 0.04815 0.04815 2.64923 R15 2.63062 0.01508 0.00000 0.01685 0.01683 2.64745 R16 4.15740 -0.00182 0.00000 0.15155 0.15156 4.30895 R17 2.79997 0.00513 0.00000 0.01080 0.01078 2.81075 R18 2.63726 0.02283 0.00000 0.05176 0.05180 2.68906 R19 2.25188 0.05444 0.00000 0.04961 0.04961 2.30149 R20 2.63994 0.02392 0.00000 0.02424 0.02430 2.66424 R21 2.01315 0.01060 0.00000 0.02703 0.02703 2.04018 R22 2.79984 0.00518 0.00000 0.01122 0.01121 2.81105 R23 2.01308 0.01062 0.00000 0.02708 0.02708 2.04016 R24 2.63665 0.02293 0.00000 0.05173 0.05176 2.68842 R25 2.25205 0.05436 0.00000 0.04954 0.04954 2.30159 A1 1.94819 -0.00086 0.00000 -0.00334 -0.00324 1.94495 A2 1.89703 0.00026 0.00000 0.00317 0.00316 1.90019 A3 1.95898 0.00176 0.00000 0.01116 0.01097 1.96995 A4 1.85869 -0.00045 0.00000 -0.00755 -0.00758 1.85110 A5 1.94074 -0.00052 0.00000 -0.00351 -0.00345 1.93729 A6 1.85438 -0.00026 0.00000 -0.00064 -0.00065 1.85373 A7 1.89692 0.00026 0.00000 0.00422 0.00418 1.90109 A8 1.94843 -0.00087 0.00000 -0.00409 -0.00399 1.94443 A9 1.95903 0.00176 0.00000 0.01047 0.01032 1.96935 A10 1.85836 -0.00043 0.00000 -0.00732 -0.00734 1.85102 A11 1.85428 -0.00025 0.00000 0.00006 0.00004 1.85432 A12 1.94094 -0.00054 0.00000 -0.00387 -0.00383 1.93711 A13 2.02084 0.00126 0.00000 0.00713 0.00666 2.02750 A14 2.06676 -0.00059 0.00000 0.01032 0.00987 2.07663 A15 1.74559 0.00015 0.00000 -0.01991 -0.01975 1.72584 A16 2.08603 -0.00113 0.00000 0.00566 0.00530 2.09133 A17 1.73315 -0.00065 0.00000 -0.01293 -0.01288 1.72028 A18 1.67419 0.00137 0.00000 -0.01436 -0.01429 1.65990 A19 2.09439 0.00104 0.00000 -0.00084 -0.00073 2.09366 A20 2.09599 0.00085 0.00000 -0.00122 -0.00112 2.09487 A21 2.07015 -0.00191 0.00000 0.00238 0.00215 2.07230 A22 2.09595 0.00085 0.00000 -0.00124 -0.00112 2.09483 A23 2.09444 0.00104 0.00000 -0.00105 -0.00092 2.09352 A24 2.07016 -0.00191 0.00000 0.00308 0.00281 2.07297 A25 2.02088 0.00125 0.00000 0.00666 0.00622 2.02711 A26 2.06661 -0.00057 0.00000 0.01026 0.00982 2.07644 A27 1.74569 0.00015 0.00000 -0.01833 -0.01817 1.72752 A28 2.08593 -0.00114 0.00000 0.00525 0.00494 2.09087 A29 1.73319 -0.00064 0.00000 -0.01481 -0.01475 1.71843 A30 1.67446 0.00136 0.00000 -0.01211 -0.01206 1.66240 A31 1.86441 0.00249 0.00000 0.00528 0.00516 1.86957 A32 2.28819 -0.00179 0.00000 -0.00466 -0.00471 2.28348 A33 2.13017 -0.00070 0.00000 -0.00003 -0.00007 2.13010 A34 1.70356 0.00242 0.00000 -0.00312 -0.00313 1.70043 A35 1.87352 -0.00043 0.00000 -0.00457 -0.00452 1.86901 A36 1.64346 -0.00106 0.00000 -0.02410 -0.02410 1.61936 A37 1.87803 0.00038 0.00000 0.00552 0.00536 1.88339 A38 2.07432 -0.00182 0.00000 0.00521 0.00499 2.07931 A39 2.18581 0.00098 0.00000 0.00820 0.00795 2.19376 A40 1.87395 -0.00049 0.00000 -0.00614 -0.00606 1.86789 A41 1.70258 0.00246 0.00000 -0.00221 -0.00223 1.70035 A42 1.64331 -0.00103 0.00000 -0.02319 -0.02320 1.62012 A43 1.87798 0.00040 0.00000 0.00566 0.00551 1.88349 A44 2.18584 0.00098 0.00000 0.00824 0.00799 2.19382 A45 2.07473 -0.00184 0.00000 0.00484 0.00464 2.07937 A46 1.86469 0.00243 0.00000 0.00499 0.00487 1.86956 A47 2.28778 -0.00172 0.00000 -0.00451 -0.00455 2.28323 A48 2.13029 -0.00070 0.00000 0.00009 0.00006 2.13035 A49 1.92860 -0.00565 0.00000 -0.01616 -0.01624 1.91236 D1 2.04474 -0.00088 0.00000 -0.00919 -0.00918 2.03555 D2 0.00017 -0.00001 0.00000 -0.00046 -0.00046 -0.00029 D3 -2.19267 0.00001 0.00000 -0.00026 -0.00025 -2.19292 D4 -0.00017 0.00000 0.00000 0.00004 0.00003 -0.00013 D5 -2.04473 0.00088 0.00000 0.00876 0.00876 -2.03597 D6 2.04561 0.00090 0.00000 0.00897 0.00897 2.05458 D7 -2.04611 -0.00088 0.00000 -0.00778 -0.00777 -2.05388 D8 2.19251 0.00000 0.00000 0.00094 0.00096 2.19347 D9 -0.00033 0.00001 0.00000 0.00115 0.00117 0.00083 D10 -3.00151 0.00047 0.00000 0.00996 0.00996 -2.99155 D11 0.62784 0.00172 0.00000 -0.03714 -0.03729 0.59055 D12 -1.15969 0.00020 0.00000 -0.01512 -0.01513 -1.17481 D13 -0.80511 0.00028 0.00000 0.01141 0.01143 -0.79368 D14 2.82424 0.00153 0.00000 -0.03570 -0.03582 2.78842 D15 1.03671 0.00002 0.00000 -0.01368 -0.01366 1.02306 D16 1.21043 -0.00066 0.00000 0.00030 0.00035 1.21078 D17 -1.44341 0.00059 0.00000 -0.04681 -0.04690 -1.49031 D18 3.05225 -0.00093 0.00000 -0.02478 -0.02474 3.02751 D19 3.00158 -0.00048 0.00000 -0.01453 -0.01454 2.98705 D20 -0.62732 -0.00174 0.00000 0.03469 0.03483 -0.59249 D21 1.15987 -0.00021 0.00000 0.00909 0.00912 1.16900 D22 -1.21053 0.00066 0.00000 -0.00355 -0.00360 -1.21413 D23 1.44375 -0.00060 0.00000 0.04567 0.04577 1.48952 D24 -3.05224 0.00093 0.00000 0.02007 0.02006 -3.03218 D25 0.80466 -0.00027 0.00000 -0.01417 -0.01420 0.79047 D26 -2.82425 -0.00153 0.00000 0.03505 0.03517 -2.78907 D27 -1.03705 0.00000 0.00000 0.00946 0.00946 -1.02758 D28 -2.70091 0.00051 0.00000 -0.03898 -0.03901 -2.73992 D29 0.66749 0.00049 0.00000 -0.04037 -0.04035 0.62715 D30 -0.06514 -0.00011 0.00000 0.01260 0.01264 -0.05250 D31 -2.97993 -0.00013 0.00000 0.01121 0.01131 -2.96862 D32 1.75370 -0.00033 0.00000 -0.00995 -0.00994 1.74376 D33 -1.16108 -0.00035 0.00000 -0.01134 -0.01128 -1.17236 D34 -1.09484 0.00185 0.00000 0.00190 0.00196 -1.09288 D35 0.84535 0.00310 0.00000 0.00555 0.00547 0.85082 D36 2.93745 0.00141 0.00000 0.00562 0.00554 2.94299 D37 3.12083 0.00066 0.00000 0.00375 0.00381 3.12464 D38 -1.22217 0.00192 0.00000 0.00740 0.00732 -1.21485 D39 0.86993 0.00023 0.00000 0.00747 0.00740 0.87733 D40 1.00437 0.00163 0.00000 0.00440 0.00448 1.00885 D41 2.94456 0.00288 0.00000 0.00805 0.00798 2.95255 D42 -1.24653 0.00119 0.00000 0.00812 0.00806 -1.23847 D43 0.00009 -0.00001 0.00000 0.00165 0.00164 0.00173 D44 -2.91454 -0.00005 0.00000 -0.00213 -0.00209 -2.91663 D45 2.91466 0.00004 0.00000 0.00309 0.00303 2.91769 D46 0.00003 0.00000 0.00000 -0.00069 -0.00070 -0.00067 D47 2.70067 -0.00051 0.00000 0.03857 0.03859 2.73927 D48 0.06533 0.00011 0.00000 -0.01080 -0.01084 0.05449 D49 -1.75370 0.00032 0.00000 0.01269 0.01267 -1.74103 D50 -0.66768 -0.00049 0.00000 0.04232 0.04230 -0.62538 D51 2.98016 0.00013 0.00000 -0.00704 -0.00713 2.97302 D52 1.16113 0.00034 0.00000 0.01645 0.01638 1.17751 D53 -0.84512 -0.00309 0.00000 -0.00482 -0.00477 -0.84989 D54 1.09540 -0.00186 0.00000 -0.00128 -0.00137 1.09403 D55 -2.93698 -0.00141 0.00000 -0.00493 -0.00490 -2.94188 D56 1.22249 -0.00191 0.00000 -0.00726 -0.00717 1.21532 D57 -3.12018 -0.00068 0.00000 -0.00372 -0.00377 -3.12395 D58 -0.86938 -0.00023 0.00000 -0.00737 -0.00730 -0.87667 D59 -2.94427 -0.00289 0.00000 -0.00817 -0.00807 -2.95234 D60 -1.00375 -0.00166 0.00000 -0.00463 -0.00467 -1.00842 D61 1.24705 -0.00121 0.00000 -0.00828 -0.00820 1.23885 D62 1.85331 0.00056 0.00000 0.01480 0.01500 1.86832 D63 -0.08352 -0.00001 0.00000 0.01951 0.01971 -0.06381 D64 -2.70122 0.00033 0.00000 -0.01389 -0.01377 -2.71499 D65 -1.25690 0.00028 0.00000 -0.00744 -0.00731 -1.26421 D66 3.08945 -0.00030 0.00000 -0.00273 -0.00260 3.08685 D67 0.47175 0.00005 0.00000 -0.03612 -0.03608 0.43567 D68 0.13931 -0.00054 0.00000 -0.03423 -0.03407 0.10524 D69 -3.03018 -0.00033 0.00000 -0.01458 -0.01426 -3.04444 D70 -0.00034 0.00001 0.00000 0.00001 0.00001 -0.00034 D71 -1.81728 -0.00272 0.00000 0.00271 0.00278 -1.81450 D72 1.88977 -0.00124 0.00000 -0.03180 -0.03191 1.85785 D73 1.81755 0.00271 0.00000 -0.00313 -0.00321 1.81435 D74 0.00062 -0.00002 0.00000 -0.00043 -0.00043 0.00018 D75 -2.57552 0.00146 0.00000 -0.03495 -0.03513 -2.61065 D76 -1.89028 0.00125 0.00000 0.03176 0.03186 -1.85842 D77 2.57596 -0.00147 0.00000 0.03446 0.03463 2.61060 D78 -0.00017 0.00000 0.00000 -0.00006 -0.00006 -0.00023 D79 -1.85436 -0.00050 0.00000 -0.01279 -0.01302 -1.86738 D80 1.25563 -0.00024 0.00000 0.00851 0.00838 1.26401 D81 0.08253 0.00004 0.00000 -0.01881 -0.01900 0.06353 D82 -3.09066 0.00030 0.00000 0.00250 0.00239 -3.08827 D83 2.70083 -0.00031 0.00000 0.01440 0.01427 2.71509 D84 -0.47236 -0.00005 0.00000 0.03570 0.03566 -0.43671 D85 -0.13895 0.00054 0.00000 0.03400 0.03383 -0.10513 D86 3.03074 0.00034 0.00000 0.01516 0.01484 3.04558 Item Value Threshold Converged? Maximum Force 0.054437 0.000450 NO RMS Force 0.007684 0.000300 NO Maximum Displacement 0.119998 0.001800 NO RMS Displacement 0.028166 0.001200 NO Predicted change in Energy=-6.020245D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964273 -0.783054 1.452696 2 6 0 0.968322 0.784195 1.454380 3 1 0 -0.002396 -1.180327 1.772229 4 1 0 1.697179 -1.140696 2.186943 5 1 0 1.702748 1.137410 2.189268 6 1 0 0.003460 1.185237 1.774551 7 1 0 1.266949 2.450030 0.007401 8 1 0 2.926244 1.243263 -1.393918 9 1 0 2.921255 -1.246174 -1.395371 10 1 0 1.259134 -2.448864 0.005201 11 6 0 1.387377 1.375366 0.115530 12 6 0 2.342573 0.700214 -0.655466 13 6 0 2.339040 -0.701693 -0.656847 14 6 0 1.381302 -1.374372 0.113194 15 6 0 -1.471197 -1.162850 -0.213955 16 6 0 -0.401704 -0.706297 -1.141350 17 6 0 -0.402009 0.703558 -1.143019 18 6 0 -1.471612 1.162021 -0.216440 19 8 0 -2.031284 0.000335 0.384548 20 1 0 -0.121100 -1.337120 -1.971348 21 1 0 -0.121498 1.332580 -1.974399 22 8 0 -1.862790 -2.283011 0.060198 23 8 0 -1.862501 2.282939 0.055863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.567255 0.000000 3 H 1.092875 2.214196 0.000000 4 H 1.097351 2.184739 1.749889 0.000000 5 H 2.185421 1.097361 2.907462 2.278114 0.000000 6 H 2.213802 1.092842 2.365572 2.906668 1.749816 7 H 3.554338 2.226642 4.231470 4.222418 2.583300 8 H 4.007306 3.486690 4.947242 4.473972 3.787793 9 H 3.486508 4.007172 4.311120 3.787144 4.473910 10 H 2.226457 3.554907 2.514565 2.581315 4.222358 11 C 2.574064 1.522370 3.347788 3.273728 2.111035 12 C 2.923037 2.519340 3.863809 3.447430 2.948395 13 C 2.519281 2.923014 3.407612 2.948195 3.447831 14 C 1.522444 2.574635 2.169025 2.110644 3.274517 15 C 2.975480 3.539150 2.470346 3.975350 4.597891 16 C 2.932722 3.291862 2.978774 3.958731 4.349827 17 C 3.288537 2.937821 3.493906 4.347012 3.965144 18 C 3.535939 2.981220 3.405876 4.595649 3.983038 19 O 3.275362 3.279728 2.726905 4.295582 4.300343 20 H 3.634433 4.174019 3.748739 4.542698 5.173050 21 H 4.171305 3.639363 4.512883 5.171214 4.549955 22 O 3.490158 4.400760 2.758266 4.301315 5.380081 23 O 4.397966 3.495089 4.289536 5.379043 4.309832 6 7 8 9 10 6 H 0.000000 7 H 2.513747 0.000000 8 H 4.311059 2.484601 0.000000 9 H 4.947089 4.285606 2.489442 0.000000 10 H 4.232495 4.898901 4.285859 2.484091 0.000000 11 C 2.168807 1.086783 2.159629 3.392355 3.827970 12 C 3.407592 2.158290 1.086685 2.161194 3.395146 13 C 3.863565 3.394696 2.161234 1.086670 2.158035 14 C 3.348157 3.827573 3.392675 2.159550 1.086794 15 C 3.412079 4.538649 5.149677 4.549320 3.025982 16 C 3.499220 3.750524 3.865206 3.376100 2.666365 17 C 2.984733 2.675640 3.381051 3.861246 3.743738 18 C 2.477987 3.034598 4.553481 5.146509 4.532614 19 O 2.734279 4.125722 5.411552 5.408284 4.119385 20 H 4.517694 4.492731 4.034614 3.097732 2.654763 21 H 3.753925 2.665334 3.103815 4.030334 4.486010 22 O 4.295421 5.674480 6.122410 5.106936 3.126810 23 O 2.764172 3.134282 5.110271 6.119235 5.668963 11 12 13 14 15 11 C 0.000000 12 C 1.400951 0.000000 13 C 2.411722 1.401912 0.000000 14 C 2.749745 2.412217 1.400972 0.000000 15 C 3.836997 4.267410 3.863512 2.878978 0.000000 16 C 3.018921 3.121765 2.783243 2.280200 1.487386 17 C 2.288488 2.787553 3.118404 3.012650 2.343032 18 C 2.886094 3.867043 4.264792 3.831587 2.324872 19 O 3.694635 4.549955 4.547206 3.689064 1.422991 20 H 3.740073 3.457161 2.860764 2.569808 2.222963 21 H 2.578050 2.865505 3.453760 3.734172 3.338866 22 O 4.893911 5.205468 4.546438 3.369357 1.217894 23 O 3.374753 4.549028 5.202781 4.888912 3.478417 16 17 18 19 20 16 C 0.000000 17 C 1.409856 0.000000 18 C 2.343240 1.487544 0.000000 19 O 2.341629 2.341478 1.422650 0.000000 20 H 1.079617 2.220227 3.339055 3.314791 0.000000 21 H 2.220250 1.079606 2.223133 3.314633 2.669703 22 O 2.462624 3.535704 3.478188 2.312415 2.838199 23 O 3.535927 2.462681 1.217950 2.312315 4.499655 21 22 23 21 H 0.000000 22 O 4.499354 0.000000 23 O 2.838352 4.565952 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 0.983025 -0.784486 1.445717 2 6 0 0.989422 0.782755 1.447562 3 1 0 0.018544 -1.180364 1.773486 4 1 0 1.721673 -1.143319 2.173601 5 1 0 1.730654 1.134775 2.176163 6 1 0 0.027942 1.185189 1.776052 7 1 0 1.278098 2.448342 -0.001720 8 1 0 2.923506 1.239300 -1.417380 9 1 0 2.914797 -1.250126 -1.419100 10 1 0 1.262970 -2.450534 -0.004464 11 6 0 1.397850 1.373486 0.105238 12 6 0 2.345387 0.697020 -0.674013 13 6 0 2.339754 -0.704880 -0.675539 14 6 0 1.387660 -1.376239 0.102611 15 6 0 -1.467223 -1.160429 -0.200015 16 6 0 -0.405051 -0.705340 -1.136499 17 6 0 -0.403271 0.704514 -1.137989 18 6 0 -1.464197 1.164441 -0.202207 19 8 0 -2.020420 0.003507 0.403418 20 1 0 -0.132521 -1.336466 -1.968954 21 1 0 -0.128970 1.333233 -1.971668 22 8 0 -1.858117 -2.280043 0.077349 23 8 0 -1.851066 2.285902 0.073581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1720560 0.8682017 0.6603163 Standard basis: 6-31G (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, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 811.5936681994 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 1.14D-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_2_OPT+FRQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000056 -0.003987 0.000472 Ang= 0.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.490269353 A.U. after 15 cycles NFock= 15 Conv=0.41D-08 -V/T= 2.0057 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 0.001322813 0.001657203 -0.001650638 2 6 0.000992888 -0.001718956 -0.001951364 3 1 0.000513084 -0.000276371 0.000751971 4 1 -0.000159422 -0.000345349 0.001117443 5 1 -0.000121509 0.000295933 0.001092213 6 1 0.000432871 0.000326764 0.000709193 7 1 -0.000176454 0.000001281 -0.000111436 8 1 -0.000154043 -0.000486871 -0.000254572 9 1 -0.000169108 0.000481141 -0.000285502 10 1 -0.000168855 -0.000004330 -0.000081251 11 6 -0.000835214 -0.003093351 -0.000899258 12 6 -0.000432181 0.001869432 0.000466650 13 6 0.000109988 -0.001919731 0.000656348 14 6 -0.000913086 0.003049746 -0.000879143 15 6 0.007330321 0.005802616 -0.011646104 16 6 -0.002386974 -0.001081455 0.004147912 17 6 -0.002859057 0.001261832 0.004208968 18 6 0.007909025 -0.005672903 -0.011769225 19 8 -0.007289807 -0.000197751 0.008717267 20 1 0.000856118 0.000256442 0.000827377 21 1 0.001021712 -0.000212458 0.000918882 22 8 -0.002363252 -0.005731373 0.002956071 23 8 -0.002459858 0.005738507 0.002958199 ------------------------------------------------------------------- Cartesian Forces: Max 0.011769225 RMS 0.003373914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006732123 RMS 0.001295803 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02344 0.00393 0.00790 0.01130 0.01211 Eigenvalues --- 0.01396 0.01564 0.02006 0.02310 0.02332 Eigenvalues --- 0.02711 0.03247 0.03589 0.03667 0.03799 Eigenvalues --- 0.04018 0.04710 0.04738 0.04973 0.05205 Eigenvalues --- 0.06914 0.07030 0.07400 0.07551 0.08039 Eigenvalues --- 0.08395 0.08632 0.09648 0.09980 0.10659 Eigenvalues --- 0.11492 0.12730 0.12768 0.14647 0.15633 Eigenvalues --- 0.15691 0.20103 0.22175 0.24833 0.25008 Eigenvalues --- 0.25031 0.28114 0.29906 0.32349 0.33149 Eigenvalues --- 0.35432 0.35445 0.36089 0.36107 0.36323 Eigenvalues --- 0.36738 0.36768 0.36864 0.36962 0.37831 Eigenvalues --- 0.37969 0.41516 0.42507 0.45116 0.45539 Eigenvalues --- 0.48828 1.08034 1.09115 Eigenvectors required to have negative eigenvalues: R13 R16 D29 D50 D77 1 -0.59198 -0.55532 0.13451 -0.13283 -0.13092 D75 D20 D83 D64 D11 1 0.13056 -0.12747 -0.12704 0.12692 0.12556 RFO step: Lambda0=4.141074706D-07 Lambda=-1.14586205D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01472433 RMS(Int)= 0.00014719 Iteration 2 RMS(Cart)= 0.00014979 RMS(Int)= 0.00004987 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96168 -0.00144 0.00000 -0.00931 -0.00933 2.95236 R2 2.06523 -0.00013 0.00000 0.00022 0.00022 2.06546 R3 2.07369 0.00075 0.00000 0.00281 0.00281 2.07651 R4 2.87700 -0.00047 0.00000 -0.00283 -0.00284 2.87416 R5 2.07371 0.00075 0.00000 0.00276 0.00276 2.07647 R6 2.06517 -0.00005 0.00000 0.00038 0.00038 2.06556 R7 2.87686 -0.00058 0.00000 -0.00277 -0.00278 2.87409 R8 2.05372 0.00003 0.00000 0.00071 0.00071 2.05443 R9 2.05354 -0.00015 0.00000 0.00025 0.00025 2.05379 R10 2.05351 -0.00014 0.00000 0.00025 0.00025 2.05376 R11 2.05374 0.00003 0.00000 0.00074 0.00074 2.05448 R12 2.64741 -0.00155 0.00000 -0.00075 -0.00076 2.64666 R13 4.32462 -0.00054 0.00000 -0.01347 -0.01346 4.31115 R14 2.64923 -0.00089 0.00000 0.00058 0.00057 2.64980 R15 2.64745 -0.00142 0.00000 -0.00079 -0.00080 2.64666 R16 4.30895 -0.00023 0.00000 -0.00271 -0.00270 4.30625 R17 2.81075 -0.00406 0.00000 -0.01314 -0.01314 2.79761 R18 2.68906 0.00399 0.00000 0.01256 0.01258 2.70164 R19 2.30149 0.00670 0.00000 0.00664 0.00664 2.30813 R20 2.66424 -0.00052 0.00000 -0.00279 -0.00277 2.66147 R21 2.04018 -0.00056 0.00000 -0.00084 -0.00084 2.03934 R22 2.81105 -0.00431 0.00000 -0.01345 -0.01346 2.79759 R23 2.04016 -0.00057 0.00000 -0.00084 -0.00084 2.03932 R24 2.68842 0.00427 0.00000 0.01290 0.01291 2.70133 R25 2.30159 0.00673 0.00000 0.00665 0.00665 2.30824 A1 1.94495 -0.00002 0.00000 -0.00121 -0.00120 1.94375 A2 1.90019 0.00019 0.00000 0.00373 0.00372 1.90391 A3 1.96995 -0.00033 0.00000 -0.00137 -0.00139 1.96856 A4 1.85110 -0.00053 0.00000 -0.01026 -0.01026 1.84084 A5 1.93729 0.00026 0.00000 0.00180 0.00181 1.93910 A6 1.85373 0.00044 0.00000 0.00721 0.00721 1.86094 A7 1.90109 0.00008 0.00000 0.00267 0.00267 1.90376 A8 1.94443 0.00002 0.00000 -0.00050 -0.00049 1.94394 A9 1.96935 -0.00020 0.00000 -0.00082 -0.00083 1.96852 A10 1.85102 -0.00048 0.00000 -0.00993 -0.00993 1.84109 A11 1.85432 0.00040 0.00000 0.00669 0.00669 1.86101 A12 1.93711 0.00018 0.00000 0.00167 0.00167 1.93879 A13 2.02750 0.00008 0.00000 -0.00145 -0.00144 2.02606 A14 2.07663 0.00018 0.00000 0.00182 0.00184 2.07847 A15 1.72584 0.00136 0.00000 0.01356 0.01357 1.73941 A16 2.09133 -0.00041 0.00000 -0.00064 -0.00067 2.09066 A17 1.72028 -0.00050 0.00000 -0.00703 -0.00704 1.71324 A18 1.65990 -0.00049 0.00000 -0.00565 -0.00568 1.65422 A19 2.09366 0.00048 0.00000 0.00356 0.00355 2.09720 A20 2.09487 -0.00035 0.00000 -0.00205 -0.00206 2.09281 A21 2.07230 -0.00014 0.00000 -0.00336 -0.00337 2.06893 A22 2.09483 -0.00031 0.00000 -0.00205 -0.00207 2.09276 A23 2.09352 0.00054 0.00000 0.00373 0.00371 2.09722 A24 2.07297 -0.00027 0.00000 -0.00402 -0.00404 2.06893 A25 2.02711 0.00005 0.00000 -0.00154 -0.00153 2.02558 A26 2.07644 0.00021 0.00000 0.00221 0.00224 2.07868 A27 1.72752 0.00135 0.00000 0.01223 0.01223 1.73976 A28 2.09087 -0.00043 0.00000 -0.00061 -0.00064 2.09023 A29 1.71843 -0.00042 0.00000 -0.00504 -0.00503 1.71340 A30 1.66240 -0.00054 0.00000 -0.00707 -0.00709 1.65531 A31 1.86957 0.00248 0.00000 0.00736 0.00724 1.87681 A32 2.28348 0.00016 0.00000 0.00185 0.00161 2.28509 A33 2.13010 -0.00265 0.00000 -0.00950 -0.00974 2.12036 A34 1.70043 0.00156 0.00000 0.01910 0.01908 1.71951 A35 1.86901 -0.00031 0.00000 -0.00180 -0.00182 1.86718 A36 1.61936 -0.00091 0.00000 -0.01719 -0.01724 1.60213 A37 1.88339 0.00023 0.00000 0.00071 0.00070 1.88410 A38 2.07931 -0.00062 0.00000 0.00229 0.00238 2.08169 A39 2.19376 0.00029 0.00000 -0.00122 -0.00132 2.19245 A40 1.86789 -0.00031 0.00000 -0.00055 -0.00057 1.86732 A41 1.70035 0.00152 0.00000 0.01879 0.01875 1.71910 A42 1.62012 -0.00098 0.00000 -0.01856 -0.01859 1.60153 A43 1.88349 0.00025 0.00000 0.00077 0.00075 1.88424 A44 2.19382 0.00031 0.00000 -0.00129 -0.00139 2.19244 A45 2.07937 -0.00060 0.00000 0.00258 0.00267 2.08204 A46 1.86956 0.00250 0.00000 0.00738 0.00728 1.87684 A47 2.28323 0.00024 0.00000 0.00202 0.00181 2.28505 A48 2.13035 -0.00275 0.00000 -0.00971 -0.00991 2.12043 A49 1.91236 -0.00552 0.00000 -0.01794 -0.01781 1.89455 D1 2.03555 -0.00052 0.00000 -0.00942 -0.00942 2.02613 D2 -0.00029 0.00000 0.00000 0.00136 0.00136 0.00107 D3 -2.19292 -0.00010 0.00000 0.00016 0.00016 -2.19276 D4 -0.00013 0.00001 0.00000 0.00153 0.00153 0.00139 D5 -2.03597 0.00053 0.00000 0.01231 0.01231 -2.02367 D6 2.05458 0.00044 0.00000 0.01111 0.01111 2.06569 D7 -2.05388 -0.00046 0.00000 -0.00905 -0.00905 -2.06293 D8 2.19347 0.00006 0.00000 0.00173 0.00173 2.19519 D9 0.00083 -0.00003 0.00000 0.00053 0.00053 0.00136 D10 -2.99155 0.00007 0.00000 0.00576 0.00577 -2.98578 D11 0.59055 0.00057 0.00000 0.00579 0.00580 0.59635 D12 -1.17481 0.00034 0.00000 0.00621 0.00621 -1.16861 D13 -0.79368 -0.00001 0.00000 0.00452 0.00452 -0.78916 D14 2.78842 0.00049 0.00000 0.00455 0.00455 2.79298 D15 1.02306 0.00026 0.00000 0.00497 0.00496 1.02802 D16 1.21078 -0.00026 0.00000 -0.00268 -0.00268 1.20809 D17 -1.49031 0.00025 0.00000 -0.00266 -0.00265 -1.49296 D18 3.02751 0.00001 0.00000 -0.00224 -0.00224 3.02527 D19 2.98705 -0.00001 0.00000 -0.00495 -0.00495 2.98209 D20 -0.59249 -0.00048 0.00000 -0.00576 -0.00577 -0.59827 D21 1.16900 -0.00020 0.00000 -0.00385 -0.00385 1.16515 D22 -1.21413 0.00023 0.00000 0.00219 0.00219 -1.21194 D23 1.48952 -0.00024 0.00000 0.00137 0.00137 1.49089 D24 -3.03218 0.00004 0.00000 0.00329 0.00329 -3.02889 D25 0.79047 -0.00002 0.00000 -0.00498 -0.00498 0.78549 D26 -2.78907 -0.00049 0.00000 -0.00580 -0.00580 -2.79487 D27 -1.02758 -0.00021 0.00000 -0.00388 -0.00388 -1.03146 D28 -2.73992 0.00037 0.00000 -0.00532 -0.00533 -2.74525 D29 0.62715 0.00051 0.00000 0.00413 0.00414 0.63128 D30 -0.05250 0.00001 0.00000 -0.00634 -0.00635 -0.05885 D31 -2.96862 0.00015 0.00000 0.00311 0.00312 -2.96550 D32 1.74376 -0.00097 0.00000 -0.01818 -0.01819 1.72558 D33 -1.17236 -0.00083 0.00000 -0.00873 -0.00872 -1.18108 D34 -1.09288 0.00018 0.00000 0.00327 0.00327 -1.08961 D35 0.85082 0.00094 0.00000 0.01109 0.01113 0.86195 D36 2.94299 0.00036 0.00000 0.01287 0.01280 2.95579 D37 3.12464 -0.00012 0.00000 0.00315 0.00317 3.12782 D38 -1.21485 0.00065 0.00000 0.01097 0.01104 -1.20381 D39 0.87733 0.00006 0.00000 0.01275 0.01271 0.89003 D40 1.00885 0.00052 0.00000 0.00648 0.00647 1.01533 D41 2.95255 0.00128 0.00000 0.01430 0.01434 2.96688 D42 -1.23847 0.00070 0.00000 0.01608 0.01601 -1.22246 D43 0.00173 -0.00005 0.00000 -0.00128 -0.00128 0.00045 D44 -2.91663 0.00007 0.00000 0.00999 0.00996 -2.90667 D45 2.91769 -0.00008 0.00000 -0.00999 -0.00998 2.90771 D46 -0.00067 0.00004 0.00000 0.00127 0.00126 0.00059 D47 2.73927 -0.00039 0.00000 0.00596 0.00597 2.74524 D48 0.05449 0.00001 0.00000 0.00619 0.00619 0.06068 D49 -1.74103 0.00092 0.00000 0.01654 0.01654 -1.72449 D50 -0.62538 -0.00062 0.00000 -0.00605 -0.00605 -0.63144 D51 2.97302 -0.00023 0.00000 -0.00582 -0.00583 2.96719 D52 1.17751 0.00069 0.00000 0.00453 0.00451 1.18202 D53 -0.84989 -0.00095 0.00000 -0.01212 -0.01216 -0.86206 D54 1.09403 -0.00019 0.00000 -0.00454 -0.00456 1.08947 D55 -2.94188 -0.00036 0.00000 -0.01388 -0.01382 -2.95570 D56 1.21532 -0.00066 0.00000 -0.01192 -0.01198 1.20333 D57 -3.12395 0.00010 0.00000 -0.00435 -0.00438 -3.12832 D58 -0.87667 -0.00007 0.00000 -0.01369 -0.01364 -0.89031 D59 -2.95234 -0.00131 0.00000 -0.01516 -0.01520 -2.96754 D60 -1.00842 -0.00055 0.00000 -0.00759 -0.00759 -1.01601 D61 1.23885 -0.00072 0.00000 -0.01693 -0.01685 1.22200 D62 1.86832 -0.00016 0.00000 -0.00369 -0.00368 1.86464 D63 -0.06381 -0.00050 0.00000 -0.00947 -0.00951 -0.07333 D64 -2.71499 -0.00044 0.00000 -0.01216 -0.01217 -2.72716 D65 -1.26421 0.00063 0.00000 0.03379 0.03386 -1.23035 D66 3.08685 0.00029 0.00000 0.02802 0.02802 3.11487 D67 0.43567 0.00034 0.00000 0.02533 0.02536 0.46103 D68 0.10524 0.00034 0.00000 0.01375 0.01367 0.11891 D69 -3.04444 -0.00035 0.00000 -0.01965 -0.01952 -3.06397 D70 -0.00034 0.00002 0.00000 0.00070 0.00069 0.00036 D71 -1.81450 -0.00166 0.00000 -0.02048 -0.02046 -1.83496 D72 1.85785 -0.00139 0.00000 -0.02534 -0.02534 1.83251 D73 1.81435 0.00173 0.00000 0.02170 0.02168 1.83602 D74 0.00018 0.00005 0.00000 0.00053 0.00053 0.00071 D75 -2.61065 0.00033 0.00000 -0.00434 -0.00435 -2.61500 D76 -1.85842 0.00134 0.00000 0.02593 0.02593 -1.83250 D77 2.61060 -0.00034 0.00000 0.00476 0.00477 2.61537 D78 -0.00023 -0.00006 0.00000 -0.00011 -0.00011 -0.00034 D79 -1.86738 0.00007 0.00000 0.00159 0.00157 -1.86581 D80 1.26401 -0.00064 0.00000 -0.03340 -0.03346 1.23054 D81 0.06353 0.00040 0.00000 0.00860 0.00864 0.07217 D82 -3.08827 -0.00030 0.00000 -0.02639 -0.02639 -3.11466 D83 2.71509 0.00045 0.00000 0.01176 0.01176 2.72686 D84 -0.43671 -0.00026 0.00000 -0.02323 -0.02327 -0.45997 D85 -0.10513 -0.00031 0.00000 -0.01343 -0.01336 -0.11848 D86 3.04558 0.00030 0.00000 0.01773 0.01761 3.06319 Item Value Threshold Converged? Maximum Force 0.006732 0.000450 NO RMS Force 0.001296 0.000300 NO Maximum Displacement 0.054672 0.001800 NO RMS Displacement 0.014730 0.001200 NO Predicted change in Energy=-5.821875D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978587 -0.780858 1.463292 2 6 0 0.981430 0.781458 1.463576 3 1 0 0.015672 -1.177414 1.795215 4 1 0 1.712799 -1.141633 2.196930 5 1 0 1.717996 1.139130 2.196343 6 1 0 0.020350 1.181611 1.796665 7 1 0 1.255646 2.444235 0.011309 8 1 0 2.903950 1.240978 -1.410604 9 1 0 2.901855 -1.245010 -1.409818 10 1 0 1.251880 -2.444746 0.012530 11 6 0 1.383075 1.370050 0.119931 12 6 0 2.333679 0.699784 -0.660223 13 6 0 2.332299 -0.702428 -0.659918 14 6 0 1.379923 -1.370488 0.119965 15 6 0 -1.485442 -1.160521 -0.240303 16 6 0 -0.399868 -0.704807 -1.137816 17 6 0 -0.399482 0.703581 -1.138216 18 6 0 -1.484114 1.160599 -0.240240 19 8 0 -2.060215 0.000453 0.364402 20 1 0 -0.096727 -1.333610 -1.960811 21 1 0 -0.095716 1.331734 -1.961467 22 8 0 -1.868989 -2.284537 0.044860 23 8 0 -1.866821 2.285127 0.044282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562319 0.000000 3 H 1.092993 2.209039 0.000000 4 H 1.098840 2.184259 1.744389 0.000000 5 H 2.184135 1.098820 2.902617 2.280769 0.000000 6 H 2.209218 1.093045 2.359030 2.902079 1.744578 7 H 3.547710 2.224657 4.223292 4.224261 2.586782 8 H 4.006760 3.488288 4.946518 4.484415 3.798279 9 H 3.488432 4.006370 4.313567 3.799102 4.482192 10 H 2.224393 3.547827 2.512431 2.584986 4.222614 11 C 2.568002 1.520901 3.341547 3.275850 2.115888 12 C 2.921967 2.519081 3.863444 3.455377 2.955006 13 C 2.519268 2.921642 3.408819 2.956055 3.453539 14 C 1.520941 2.568066 2.169083 2.115884 3.274725 15 C 3.019573 3.572106 2.529222 4.021095 4.635477 16 C 2.944773 3.299122 2.999784 3.971739 4.359136 17 C 3.297041 2.946576 3.509347 4.357723 3.974003 18 C 3.568778 3.020868 3.443652 4.632529 4.023792 19 O 3.324504 3.327125 2.782787 4.347201 4.350572 20 H 3.631297 4.166817 3.760953 4.538507 5.166197 21 H 4.164871 3.632350 4.518948 5.165321 4.540268 22 O 3.518763 4.420178 2.800253 4.332071 5.405260 23 O 4.417036 3.519652 4.312626 5.402801 4.335388 6 7 8 9 10 6 H 0.000000 7 H 2.511508 0.000000 8 H 4.313381 2.487282 0.000000 9 H 4.947030 4.282539 2.485989 0.000000 10 H 4.224958 4.888983 4.282430 2.486937 0.000000 11 C 2.168863 1.087158 2.161541 3.389007 3.818562 12 C 3.408805 2.157828 1.086818 2.160310 3.392779 13 C 3.863873 3.392818 2.160357 1.086803 2.157583 14 C 3.342600 3.818293 3.388961 2.161540 1.087184 15 C 3.449960 4.535541 5.138440 4.541286 3.034154 16 C 3.513735 3.738673 3.843918 3.356662 2.660631 17 C 3.003049 2.662843 3.357925 3.843124 3.736734 18 C 2.532358 3.035997 4.542171 5.137274 4.532998 19 O 2.788416 4.134208 5.415947 5.414903 4.131923 20 H 4.523126 4.471049 3.991904 3.050072 2.635800 21 H 3.762920 2.637363 3.051178 3.991160 4.469282 22 O 4.318866 5.667959 6.109713 5.094866 3.125146 23 O 2.801787 3.126691 5.095802 6.108727 5.665599 11 12 13 14 15 11 C 0.000000 12 C 1.400552 0.000000 13 C 2.409223 1.402212 0.000000 14 C 2.740539 2.409225 1.400550 0.000000 15 C 3.842127 4.268811 3.867954 2.895547 0.000000 16 C 3.010954 3.110184 2.773649 2.278772 1.480431 17 C 2.281365 2.774646 3.109382 3.008499 2.336757 18 C 2.897302 3.868368 4.267552 3.839122 2.321120 19 O 3.713732 4.565657 4.564806 3.711304 1.429648 20 H 3.718747 3.425360 2.826814 2.551761 2.217800 21 H 2.553529 2.827465 3.424485 3.716433 3.332428 22 O 4.892602 5.202473 4.544293 3.375879 1.221409 23 O 3.377116 4.544649 5.201345 4.889846 3.478351 16 17 18 19 20 16 C 0.000000 17 C 1.408388 0.000000 18 C 2.336872 1.480423 0.000000 19 O 2.347510 2.347399 1.429484 0.000000 20 H 1.079170 2.217762 3.332609 3.322894 0.000000 21 H 2.217748 1.079163 2.218007 3.322835 2.665344 22 O 2.460201 3.533832 3.478272 2.315136 2.840404 23 O 3.533979 2.460218 1.221467 2.315084 4.499876 21 22 23 21 H 0.000000 22 O 4.499696 0.000000 23 O 2.840563 4.569665 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.014906 -0.781027 1.451925 2 6 0 1.018803 0.781288 1.451813 3 1 0 0.057682 -1.176862 1.800739 4 1 0 1.761604 -1.142144 2.172678 5 1 0 1.768323 1.138615 2.171496 6 1 0 0.063970 1.182160 1.801586 7 1 0 1.268674 2.443575 -0.005399 8 1 0 2.891028 1.238906 -1.455679 9 1 0 2.887275 -1.247080 -1.454308 10 1 0 1.261644 -2.445402 -0.003031 11 6 0 1.397263 1.369326 0.101214 12 6 0 2.333614 0.698254 -0.695312 13 6 0 2.331297 -0.703956 -0.694673 14 6 0 1.392270 -1.371209 0.101908 15 6 0 -1.478820 -1.159380 -0.208195 16 6 0 -0.408817 -0.704588 -1.124673 17 6 0 -0.407491 0.703799 -1.125392 18 6 0 -1.475931 1.161739 -0.208669 19 8 0 -2.042140 0.002109 0.406221 20 1 0 -0.120551 -1.333768 -1.952710 21 1 0 -0.117760 1.331575 -1.953972 22 8 0 -1.858073 -2.283077 0.083886 23 8 0 -1.852843 2.286585 0.082259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1709220 0.8629932 0.6582167 Standard basis: 6-31G (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, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 810.6255051385 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 1.15D-03 NBF= 137 NBsUse= 137 1.00D-06 EigRej= -1.00D+00 NBFU= 137 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\exo_freeze_2_OPT+FRQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000044 -0.003051 -0.000338 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.490902880 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0057 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 0.000452131 -0.000032696 -0.000455309 2 6 0.000388217 0.000056780 -0.000505062 3 1 -0.000323087 -0.000384735 -0.000263688 4 1 0.000123566 -0.000038160 -0.000204320 5 1 0.000121929 0.000075887 -0.000192354 6 1 -0.000312823 0.000349406 -0.000262967 7 1 0.000006450 -0.000185309 -0.000053908 8 1 -0.000133615 -0.000203614 0.000135686 9 1 -0.000132273 0.000193557 0.000135453 10 1 -0.000030223 0.000194564 -0.000072207 11 6 -0.000773250 -0.000662117 -0.000537736 12 6 0.000114715 0.000732959 0.000178721 13 6 0.000207091 -0.000678070 0.000191702 14 6 -0.000783517 0.000518773 -0.000458957 15 6 0.004065022 0.000232957 -0.001737862 16 6 -0.001156877 -0.001885655 0.001639511 17 6 -0.001219755 0.001952495 0.001673420 18 6 0.004058377 -0.000153922 -0.001938163 19 8 -0.002748536 -0.000074657 0.001404111 20 1 0.000232571 0.000121630 0.000528103 21 1 0.000250612 -0.000098336 0.000561770 22 8 -0.001224562 -0.001748607 0.000094248 23 8 -0.001182162 0.001716869 0.000139808 ------------------------------------------------------------------- Cartesian Forces: Max 0.004065022 RMS 0.001077115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002102651 RMS 0.000476159 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02027 0.00395 0.00789 0.01131 0.01357 Eigenvalues --- 0.01388 0.01922 0.02054 0.02334 0.02520 Eigenvalues --- 0.02725 0.03231 0.03430 0.03585 0.03792 Eigenvalues --- 0.03811 0.04716 0.04803 0.04954 0.05201 Eigenvalues --- 0.06810 0.07042 0.07413 0.07583 0.08058 Eigenvalues --- 0.08458 0.08622 0.09454 0.09848 0.10430 Eigenvalues --- 0.11585 0.12831 0.13002 0.14636 0.15624 Eigenvalues --- 0.15652 0.20100 0.22260 0.24799 0.24942 Eigenvalues --- 0.24978 0.28096 0.29928 0.32337 0.32539 Eigenvalues --- 0.35442 0.35447 0.36089 0.36093 0.36325 Eigenvalues --- 0.36738 0.36775 0.36864 0.37008 0.37831 Eigenvalues --- 0.38018 0.41479 0.42135 0.45071 0.45355 Eigenvalues --- 0.48829 1.07505 1.09115 Eigenvectors required to have negative eigenvalues: R13 R16 D29 D50 D20 1 0.59927 0.54584 -0.13415 0.13274 0.13035 D11 D75 D77 D67 D84 1 -0.12431 -0.12167 0.12076 -0.11864 0.11790 RFO step: Lambda0=5.865055419D-05 Lambda=-2.15714952D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00700243 RMS(Int)= 0.00006174 Iteration 2 RMS(Cart)= 0.00004760 RMS(Int)= 0.00002361 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95236 0.00040 0.00000 -0.00032 -0.00033 2.95202 R2 2.06546 0.00035 0.00000 0.00134 0.00134 2.06680 R3 2.07651 -0.00004 0.00000 0.00026 0.00026 2.07677 R4 2.87416 -0.00091 0.00000 -0.00542 -0.00543 2.86874 R5 2.07647 -0.00002 0.00000 0.00031 0.00031 2.07678 R6 2.06556 0.00032 0.00000 0.00130 0.00130 2.06685 R7 2.87409 -0.00092 0.00000 -0.00555 -0.00555 2.86853 R8 2.05443 -0.00018 0.00000 -0.00067 -0.00067 2.05376 R9 2.05379 -0.00027 0.00000 -0.00098 -0.00098 2.05281 R10 2.05376 -0.00026 0.00000 -0.00097 -0.00097 2.05279 R11 2.05448 -0.00018 0.00000 -0.00067 -0.00067 2.05381 R12 2.64666 -0.00033 0.00000 -0.00424 -0.00424 2.64242 R13 4.31115 -0.00122 0.00000 0.02624 0.02624 4.33740 R14 2.64980 0.00021 0.00000 0.00316 0.00316 2.65296 R15 2.64666 -0.00027 0.00000 -0.00412 -0.00412 2.64254 R16 4.30625 -0.00117 0.00000 0.02599 0.02599 4.33225 R17 2.79761 -0.00166 0.00000 -0.00963 -0.00962 2.78798 R18 2.70164 0.00200 0.00000 0.00859 0.00859 2.71023 R19 2.30813 0.00201 0.00000 0.00355 0.00355 2.31168 R20 2.66147 0.00145 0.00000 -0.00174 -0.00173 2.65974 R21 2.03934 -0.00041 0.00000 -0.00168 -0.00168 2.03766 R22 2.79759 -0.00172 0.00000 -0.00986 -0.00987 2.78773 R23 2.03932 -0.00041 0.00000 -0.00170 -0.00170 2.03762 R24 2.70133 0.00210 0.00000 0.00888 0.00888 2.71021 R25 2.30824 0.00198 0.00000 0.00351 0.00351 2.31175 A1 1.94375 0.00028 0.00000 0.00195 0.00195 1.94569 A2 1.90391 -0.00002 0.00000 0.00169 0.00169 1.90560 A3 1.96856 0.00005 0.00000 0.00123 0.00123 1.96978 A4 1.84084 0.00010 0.00000 -0.00024 -0.00025 1.84060 A5 1.93910 -0.00033 0.00000 -0.00444 -0.00443 1.93467 A6 1.86094 -0.00009 0.00000 -0.00026 -0.00026 1.86068 A7 1.90376 -0.00001 0.00000 0.00171 0.00172 1.90548 A8 1.94394 0.00027 0.00000 0.00193 0.00193 1.94587 A9 1.96852 0.00007 0.00000 0.00120 0.00119 1.96972 A10 1.84109 0.00010 0.00000 -0.00024 -0.00024 1.84085 A11 1.86101 -0.00011 0.00000 -0.00075 -0.00076 1.86025 A12 1.93879 -0.00032 0.00000 -0.00395 -0.00394 1.93484 A13 2.02606 0.00015 0.00000 0.00092 0.00088 2.02694 A14 2.07847 -0.00007 0.00000 0.00343 0.00341 2.08188 A15 1.73941 -0.00039 0.00000 -0.00550 -0.00549 1.73392 A16 2.09066 -0.00009 0.00000 0.00083 0.00081 2.09147 A17 1.71324 -0.00008 0.00000 -0.00466 -0.00466 1.70858 A18 1.65422 0.00047 0.00000 -0.00161 -0.00161 1.65261 A19 2.09720 0.00007 0.00000 0.00035 0.00035 2.09755 A20 2.09281 -0.00010 0.00000 -0.00212 -0.00212 2.09070 A21 2.06893 0.00002 0.00000 0.00070 0.00068 2.06961 A22 2.09276 -0.00009 0.00000 -0.00210 -0.00210 2.09066 A23 2.09722 0.00006 0.00000 0.00025 0.00025 2.09748 A24 2.06893 0.00001 0.00000 0.00047 0.00046 2.06939 A25 2.02558 0.00016 0.00000 0.00095 0.00091 2.02649 A26 2.07868 -0.00008 0.00000 0.00313 0.00311 2.08179 A27 1.73976 -0.00039 0.00000 -0.00524 -0.00523 1.73453 A28 2.09023 -0.00008 0.00000 0.00107 0.00106 2.09128 A29 1.71340 -0.00007 0.00000 -0.00479 -0.00479 1.70861 A30 1.65531 0.00045 0.00000 -0.00164 -0.00164 1.65367 A31 1.87681 0.00002 0.00000 0.00156 0.00144 1.87826 A32 2.28509 0.00026 0.00000 0.00228 0.00220 2.28729 A33 2.12036 -0.00026 0.00000 -0.00284 -0.00291 2.11745 A34 1.71951 0.00028 0.00000 0.00383 0.00383 1.72334 A35 1.86718 -0.00008 0.00000 -0.00105 -0.00105 1.86613 A36 1.60213 -0.00023 0.00000 -0.01263 -0.01264 1.58949 A37 1.88410 0.00035 0.00000 0.00260 0.00258 1.88667 A38 2.08169 -0.00025 0.00000 0.00316 0.00316 2.08485 A39 2.19245 -0.00007 0.00000 0.00021 0.00016 2.19261 A40 1.86732 -0.00010 0.00000 -0.00177 -0.00177 1.86554 A41 1.71910 0.00030 0.00000 0.00435 0.00435 1.72345 A42 1.60153 -0.00024 0.00000 -0.01328 -0.01329 1.58824 A43 1.88424 0.00035 0.00000 0.00265 0.00263 1.88687 A44 2.19244 -0.00005 0.00000 0.00066 0.00059 2.19303 A45 2.08204 -0.00026 0.00000 0.00315 0.00315 2.08519 A46 1.87684 0.00002 0.00000 0.00157 0.00145 1.87829 A47 2.28505 0.00027 0.00000 0.00232 0.00226 2.28730 A48 2.12043 -0.00027 0.00000 -0.00297 -0.00303 2.11740 A49 1.89455 -0.00068 0.00000 -0.00505 -0.00512 1.88943 D1 2.02613 0.00027 0.00000 0.00232 0.00232 2.02845 D2 0.00107 0.00001 0.00000 0.00046 0.00046 0.00153 D3 -2.19276 0.00017 0.00000 0.00326 0.00326 -2.18950 D4 0.00139 0.00000 0.00000 0.00047 0.00047 0.00186 D5 -2.02367 -0.00027 0.00000 -0.00139 -0.00139 -2.02506 D6 2.06569 -0.00010 0.00000 0.00141 0.00141 2.06710 D7 -2.06293 0.00010 0.00000 -0.00110 -0.00110 -2.06403 D8 2.19519 -0.00017 0.00000 -0.00295 -0.00296 2.19224 D9 0.00136 -0.00001 0.00000 -0.00016 -0.00016 0.00120 D10 -2.98578 -0.00003 0.00000 0.00442 0.00442 -2.98136 D11 0.59635 0.00000 0.00000 -0.00788 -0.00789 0.58846 D12 -1.16861 -0.00027 0.00000 -0.00368 -0.00368 -1.17229 D13 -0.78916 0.00013 0.00000 0.00444 0.00445 -0.78471 D14 2.79298 0.00015 0.00000 -0.00786 -0.00787 2.78511 D15 1.02802 -0.00012 0.00000 -0.00366 -0.00366 1.02436 D16 1.20809 0.00002 0.00000 0.00178 0.00179 1.20988 D17 -1.49296 0.00005 0.00000 -0.01052 -0.01052 -1.50348 D18 3.02527 -0.00022 0.00000 -0.00632 -0.00632 3.01895 D19 2.98209 0.00005 0.00000 -0.00376 -0.00377 2.97833 D20 -0.59827 0.00000 0.00000 0.00858 0.00858 -0.58968 D21 1.16515 0.00031 0.00000 0.00434 0.00434 1.16948 D22 -1.21194 0.00000 0.00000 -0.00144 -0.00145 -1.21339 D23 1.49089 -0.00005 0.00000 0.01090 0.01090 1.50179 D24 -3.02889 0.00026 0.00000 0.00666 0.00666 -3.02223 D25 0.78549 -0.00011 0.00000 -0.00413 -0.00413 0.78135 D26 -2.79487 -0.00015 0.00000 0.00821 0.00822 -2.78666 D27 -1.03146 0.00015 0.00000 0.00397 0.00397 -1.02749 D28 -2.74525 -0.00008 0.00000 -0.01515 -0.01515 -2.76040 D29 0.63128 -0.00002 0.00000 -0.00975 -0.00975 0.62154 D30 -0.05885 -0.00006 0.00000 -0.00229 -0.00229 -0.06114 D31 -2.96550 0.00000 0.00000 0.00311 0.00311 -2.96239 D32 1.72558 0.00011 0.00000 -0.00855 -0.00855 1.71703 D33 -1.18108 0.00017 0.00000 -0.00314 -0.00315 -1.18422 D34 -1.08961 -0.00014 0.00000 -0.00227 -0.00226 -1.09186 D35 0.86195 0.00032 0.00000 0.00179 0.00178 0.86373 D36 2.95579 0.00004 0.00000 0.00300 0.00297 2.95877 D37 3.12782 -0.00018 0.00000 -0.00057 -0.00056 3.12726 D38 -1.20381 0.00028 0.00000 0.00349 0.00348 -1.20033 D39 0.89003 0.00000 0.00000 0.00470 0.00467 0.89470 D40 1.01533 -0.00018 0.00000 -0.00021 -0.00020 1.01513 D41 2.96688 0.00029 0.00000 0.00385 0.00384 2.97072 D42 -1.22246 0.00001 0.00000 0.00506 0.00503 -1.21743 D43 0.00045 -0.00001 0.00000 -0.00045 -0.00045 0.00001 D44 -2.90667 0.00004 0.00000 0.00604 0.00603 -2.90064 D45 2.90771 -0.00004 0.00000 -0.00550 -0.00549 2.90223 D46 0.00059 0.00000 0.00000 0.00099 0.00099 0.00158 D47 2.74524 0.00008 0.00000 0.01506 0.01506 2.76030 D48 0.06068 0.00005 0.00000 0.00230 0.00230 0.06298 D49 -1.72449 -0.00013 0.00000 0.00867 0.00868 -1.71581 D50 -0.63144 0.00001 0.00000 0.00823 0.00823 -0.62320 D51 2.96719 -0.00002 0.00000 -0.00453 -0.00453 2.96266 D52 1.18202 -0.00020 0.00000 0.00184 0.00185 1.18387 D53 -0.86206 -0.00033 0.00000 -0.00332 -0.00331 -0.86537 D54 1.08947 0.00013 0.00000 0.00069 0.00068 1.09015 D55 -2.95570 -0.00007 0.00000 -0.00459 -0.00458 -2.96028 D56 1.20333 -0.00028 0.00000 -0.00496 -0.00495 1.19839 D57 -3.12832 0.00018 0.00000 -0.00095 -0.00096 -3.12928 D58 -0.89031 -0.00001 0.00000 -0.00623 -0.00621 -0.89653 D59 -2.96754 -0.00028 0.00000 -0.00510 -0.00509 -2.97263 D60 -1.01601 0.00018 0.00000 -0.00109 -0.00110 -1.01711 D61 1.22200 -0.00002 0.00000 -0.00638 -0.00636 1.21564 D62 1.86464 0.00034 0.00000 0.01523 0.01528 1.87991 D63 -0.07333 0.00022 0.00000 0.01408 0.01412 -0.05921 D64 -2.72716 0.00018 0.00000 0.00342 0.00344 -2.72373 D65 -1.23035 -0.00026 0.00000 -0.01015 -0.01014 -1.24049 D66 3.11487 -0.00039 0.00000 -0.01130 -0.01130 3.10357 D67 0.46103 -0.00042 0.00000 -0.02196 -0.02198 0.43905 D68 0.11891 -0.00042 0.00000 -0.02406 -0.02400 0.09491 D69 -3.06397 0.00013 0.00000 -0.00142 -0.00142 -3.06538 D70 0.00036 0.00001 0.00000 0.00077 0.00077 0.00113 D71 -1.83496 -0.00043 0.00000 -0.00445 -0.00445 -1.83941 D72 1.83251 -0.00043 0.00000 -0.01802 -0.01803 1.81448 D73 1.83602 0.00043 0.00000 0.00570 0.00569 1.84171 D74 0.00071 -0.00001 0.00000 0.00047 0.00047 0.00118 D75 -2.61500 0.00000 0.00000 -0.01310 -0.01311 -2.62811 D76 -1.83250 0.00042 0.00000 0.01834 0.01834 -1.81416 D77 2.61537 -0.00002 0.00000 0.01311 0.01312 2.62849 D78 -0.00034 -0.00001 0.00000 -0.00046 -0.00046 -0.00080 D79 -1.86581 -0.00032 0.00000 -0.01544 -0.01549 -1.88130 D80 1.23054 0.00024 0.00000 0.00858 0.00857 1.23911 D81 0.07217 -0.00021 0.00000 -0.01486 -0.01490 0.05727 D82 -3.11466 0.00035 0.00000 0.00916 0.00916 -3.10550 D83 2.72686 -0.00016 0.00000 -0.00317 -0.00319 2.72366 D84 -0.45997 0.00040 0.00000 0.02086 0.02087 -0.43911 D85 -0.11848 0.00041 0.00000 0.02434 0.02428 -0.09420 D86 3.06319 -0.00010 0.00000 0.00290 0.00289 3.06608 Item Value Threshold Converged? Maximum Force 0.002103 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.042661 0.001800 NO RMS Displacement 0.007005 0.001200 NO Predicted change in Energy=-7.919812D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985285 -0.780434 1.464432 2 6 0 0.988209 0.781707 1.464354 3 1 0 0.020457 -1.179102 1.790557 4 1 0 1.716032 -1.142876 2.200911 5 1 0 1.721714 1.141352 2.199469 6 1 0 0.025422 1.184206 1.791902 7 1 0 1.262219 2.443804 0.014849 8 1 0 2.897680 1.238994 -1.417843 9 1 0 2.895787 -1.244182 -1.416105 10 1 0 1.257379 -2.444326 0.016901 11 6 0 1.392684 1.370495 0.124974 12 6 0 2.336137 0.700291 -0.659875 13 6 0 2.335058 -0.703594 -0.658888 14 6 0 1.389184 -1.371003 0.125540 15 6 0 -1.488594 -1.162483 -0.242054 16 6 0 -0.406497 -0.704106 -1.134006 17 6 0 -0.406691 0.703366 -1.134141 18 6 0 -1.487692 1.161849 -0.241140 19 8 0 -2.082790 -0.000312 0.352253 20 1 0 -0.091765 -1.332251 -1.951972 21 1 0 -0.091574 1.331797 -1.951716 22 8 0 -1.879045 -2.288303 0.034548 23 8 0 -1.876830 2.287801 0.036937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562144 0.000000 3 H 1.093704 2.210819 0.000000 4 H 1.098980 2.185466 1.744901 0.000000 5 H 2.185376 1.098985 2.906199 2.284235 0.000000 6 H 2.210969 1.093732 2.363313 2.905299 1.745094 7 H 3.545941 2.222322 4.221440 4.224818 2.584585 8 H 4.005353 3.487442 4.941602 4.490543 3.804915 9 H 3.487488 4.005012 4.307486 3.805902 4.487939 10 H 2.222142 3.546105 2.505319 2.583416 4.223304 11 C 2.566441 1.517963 3.340302 3.275836 2.112888 12 C 2.920621 2.517119 3.859937 3.459175 2.957685 13 C 2.517197 2.920322 3.403420 2.958820 3.456910 14 C 1.518070 2.566586 2.163913 2.113300 3.274704 15 C 3.029544 3.581376 2.531604 4.029652 4.644865 16 C 2.948689 3.302169 2.993490 3.977351 4.364293 17 C 3.300280 2.950264 3.504283 4.363157 3.979308 18 C 3.577298 3.030396 3.447079 4.641036 4.032031 19 O 3.355387 3.358475 2.807475 4.376533 4.380623 20 H 3.624411 4.160101 3.747342 4.533258 5.161577 21 H 4.158270 3.624646 4.507967 5.160984 4.533941 22 O 3.538732 4.437392 2.814605 4.350829 5.423549 23 O 4.432101 3.537554 4.323690 5.418578 4.352058 6 7 8 9 10 6 H 0.000000 7 H 2.504829 0.000000 8 H 4.307589 2.485740 0.000000 9 H 4.942405 4.279885 2.483178 0.000000 10 H 4.223102 4.888133 4.279711 2.485605 0.000000 11 C 2.163967 1.086803 2.159303 3.386854 3.818750 12 C 3.403643 2.156012 1.086299 2.160108 3.392693 13 C 3.860645 3.392789 2.160140 1.086291 2.155976 14 C 3.341512 3.818524 3.386691 2.159307 1.086829 15 C 3.454877 4.542937 5.137020 4.539589 3.041471 16 C 3.509019 3.743504 3.843669 3.358027 2.668602 17 C 2.996607 2.671060 3.359502 3.844322 3.741924 18 C 2.534418 3.044823 4.541152 5.136576 4.539438 19 O 2.814291 4.156516 5.429015 5.427756 4.152397 20 H 4.512524 4.467689 3.979118 3.036508 2.633128 21 H 3.748352 2.633760 3.037972 3.980813 4.467016 22 O 4.332852 5.679856 6.112967 5.098392 3.140352 23 O 2.813607 3.143001 5.100228 6.112619 5.675976 11 12 13 14 15 11 C 0.000000 12 C 1.398308 0.000000 13 C 2.409223 1.403886 0.000000 14 C 2.741501 2.409120 1.398370 0.000000 15 C 3.853888 4.274701 3.873583 2.908645 0.000000 16 C 3.020936 3.117559 2.782420 2.292527 1.475338 17 C 2.295252 2.783531 3.118107 3.019102 2.334037 18 C 2.911037 3.874279 4.274086 3.850482 2.324333 19 O 3.742952 4.587174 4.586327 3.739626 1.434194 20 H 3.717812 3.419861 2.820770 2.551621 2.214446 21 H 2.552873 2.821601 3.420930 3.716553 3.331072 22 O 4.909092 5.213605 4.555307 3.395739 1.223287 23 O 3.396899 4.555747 5.212737 4.905258 3.483249 16 17 18 19 20 16 C 0.000000 17 C 1.407473 0.000000 18 C 2.334091 1.475202 0.000000 19 O 2.348244 2.348156 1.434181 0.000000 20 H 1.078281 2.216250 3.331080 3.323807 0.000000 21 H 2.216467 1.078263 2.214519 3.323812 2.664047 22 O 2.458373 3.533235 3.483204 2.318911 2.838075 23 O 3.533341 2.458286 1.223325 2.318902 4.499666 21 22 23 21 H 0.000000 22 O 4.499491 0.000000 23 O 2.838279 4.576105 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.029671 -0.779914 1.450329 2 6 0 1.034149 0.782223 1.448894 3 1 0 0.071730 -1.177339 1.797588 4 1 0 1.775825 -1.142502 2.171121 5 1 0 1.783751 1.141717 2.167664 6 1 0 0.079079 1.185963 1.796867 7 1 0 1.278381 2.442871 -0.007578 8 1 0 2.881250 1.235248 -1.474330 9 1 0 2.876920 -1.247923 -1.470495 10 1 0 1.268714 -2.445248 -0.001373 11 6 0 1.410129 1.369520 0.100586 12 6 0 2.335706 0.697727 -0.703942 13 6 0 2.333249 -0.706156 -0.701769 14 6 0 1.403909 -1.371972 0.103499 15 6 0 -1.480942 -1.160829 -0.201901 16 6 0 -0.417946 -0.704269 -1.117442 17 6 0 -0.416739 0.703202 -1.118739 18 6 0 -1.477702 1.163502 -0.202932 19 8 0 -2.060977 0.002424 0.404163 20 1 0 -0.121617 -1.333393 -1.941507 21 1 0 -0.118765 1.330653 -1.943462 22 8 0 -1.866437 -2.286028 0.084019 23 8 0 -1.859609 2.290072 0.082569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1703218 0.8572943 0.6540581 Standard basis: 6-31G (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, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.4897272199 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 1.16D-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_2_OPT+FRQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000212 -0.001457 0.000131 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.490955326 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0057 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 -0.000496528 -0.000269583 0.000406014 2 6 -0.000440528 0.000273608 0.000394613 3 1 -0.000013861 0.000069694 0.000061841 4 1 0.000043147 0.000187253 -0.000081635 5 1 0.000019089 -0.000175150 -0.000040769 6 1 -0.000007449 -0.000075380 0.000028823 7 1 0.000026438 0.000069510 -0.000071327 8 1 0.000144275 0.000057799 0.000002669 9 1 0.000154576 -0.000059751 0.000004037 10 1 0.000016584 -0.000060671 -0.000083955 11 6 0.000745706 0.000048461 -0.000840505 12 6 -0.000462733 0.001018066 0.000227831 13 6 -0.000527970 -0.000967599 0.000104129 14 6 0.000797638 -0.000132447 -0.000704466 15 6 -0.001436323 -0.001087294 -0.000383802 16 6 0.000168901 0.000815747 0.000101878 17 6 0.000189032 -0.000793965 0.000157128 18 6 -0.001385048 0.001150988 -0.000413009 19 8 0.000911335 -0.000048821 0.000770945 20 1 0.000264731 -0.000245642 0.000201173 21 1 0.000272809 0.000237760 0.000205073 22 8 0.000517875 0.000681346 -0.000021165 23 8 0.000498303 -0.000693929 -0.000025520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001436323 RMS 0.000502932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000906636 RMS 0.000185787 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02763 0.00393 0.00783 0.01127 0.01383 Eigenvalues --- 0.01543 0.01953 0.02289 0.02336 0.02718 Eigenvalues --- 0.02851 0.03166 0.03234 0.03580 0.03711 Eigenvalues --- 0.03786 0.04707 0.04781 0.04948 0.05168 Eigenvalues --- 0.06733 0.07080 0.07440 0.07579 0.08076 Eigenvalues --- 0.08505 0.08627 0.09392 0.09836 0.10426 Eigenvalues --- 0.11626 0.12878 0.13091 0.14635 0.15616 Eigenvalues --- 0.15634 0.20123 0.22309 0.24829 0.24976 Eigenvalues --- 0.25003 0.28103 0.29974 0.32351 0.32495 Eigenvalues --- 0.35441 0.35447 0.36090 0.36119 0.36329 Eigenvalues --- 0.36738 0.36769 0.36864 0.36966 0.37831 Eigenvalues --- 0.37966 0.41511 0.42168 0.45081 0.45423 Eigenvalues --- 0.48836 1.07844 1.09115 Eigenvectors required to have negative eigenvalues: R13 R16 D83 D64 D50 1 0.58309 0.53751 0.14161 -0.14053 0.13910 D29 D75 D77 D20 D11 1 -0.13790 -0.13450 0.13381 0.13377 -0.13066 RFO step: Lambda0=2.758503437D-06 Lambda=-4.80441066D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00291198 RMS(Int)= 0.00001309 Iteration 2 RMS(Cart)= 0.00000965 RMS(Int)= 0.00000636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95202 0.00017 0.00000 0.00090 0.00090 2.95293 R2 2.06680 0.00001 0.00000 0.00007 0.00007 2.06687 R3 2.07677 -0.00009 0.00000 -0.00022 -0.00022 2.07655 R4 2.86874 0.00052 0.00000 0.00170 0.00170 2.87044 R5 2.07678 -0.00007 0.00000 -0.00018 -0.00018 2.07661 R6 2.06685 -0.00001 0.00000 0.00002 0.00002 2.06687 R7 2.86853 0.00052 0.00000 0.00166 0.00166 2.87019 R8 2.05376 0.00007 0.00000 0.00022 0.00022 2.05398 R9 2.05281 0.00010 0.00000 0.00025 0.00025 2.05306 R10 2.05279 0.00010 0.00000 0.00027 0.00027 2.05306 R11 2.05381 0.00007 0.00000 0.00020 0.00020 2.05401 R12 2.64242 -0.00043 0.00000 0.00050 0.00050 2.64292 R13 4.33740 -0.00014 0.00000 -0.01080 -0.01080 4.32660 R14 2.65296 0.00091 0.00000 0.00055 0.00055 2.65351 R15 2.64254 -0.00037 0.00000 0.00060 0.00060 2.64314 R16 4.33225 -0.00010 0.00000 -0.01001 -0.01001 4.32224 R17 2.78798 0.00037 0.00000 0.00117 0.00116 2.78915 R18 2.71023 0.00011 0.00000 0.00027 0.00027 2.71051 R19 2.31168 -0.00080 0.00000 -0.00073 -0.00073 2.31094 R20 2.65974 -0.00019 0.00000 0.00132 0.00132 2.66106 R21 2.03766 0.00007 0.00000 0.00022 0.00022 2.03788 R22 2.78773 0.00037 0.00000 0.00116 0.00116 2.78888 R23 2.03762 0.00006 0.00000 0.00021 0.00021 2.03783 R24 2.71021 0.00017 0.00000 0.00038 0.00039 2.71060 R25 2.31175 -0.00080 0.00000 -0.00074 -0.00074 2.31101 A1 1.94569 -0.00001 0.00000 0.00004 0.00004 1.94573 A2 1.90560 -0.00012 0.00000 -0.00082 -0.00081 1.90479 A3 1.96978 -0.00002 0.00000 -0.00028 -0.00028 1.96950 A4 1.84060 0.00004 0.00000 0.00064 0.00064 1.84124 A5 1.93467 0.00008 0.00000 0.00052 0.00052 1.93519 A6 1.86068 0.00003 0.00000 -0.00008 -0.00008 1.86060 A7 1.90548 -0.00012 0.00000 -0.00068 -0.00068 1.90480 A8 1.94587 -0.00002 0.00000 -0.00007 -0.00007 1.94580 A9 1.96972 0.00000 0.00000 -0.00028 -0.00028 1.96943 A10 1.84085 0.00004 0.00000 0.00056 0.00056 1.84141 A11 1.86025 0.00004 0.00000 0.00020 0.00020 1.86045 A12 1.93484 0.00006 0.00000 0.00032 0.00032 1.93517 A13 2.02694 0.00001 0.00000 -0.00006 -0.00006 2.02688 A14 2.08188 0.00007 0.00000 -0.00016 -0.00016 2.08172 A15 1.73392 -0.00032 0.00000 -0.00115 -0.00114 1.73278 A16 2.09147 -0.00005 0.00000 -0.00023 -0.00023 2.09124 A17 1.70858 0.00011 0.00000 0.00065 0.00065 1.70924 A18 1.65261 0.00013 0.00000 0.00151 0.00151 1.65412 A19 2.09755 0.00002 0.00000 0.00014 0.00014 2.09769 A20 2.09070 -0.00001 0.00000 0.00010 0.00010 2.09079 A21 2.06961 0.00000 0.00000 -0.00008 -0.00008 2.06952 A22 2.09066 -0.00001 0.00000 0.00014 0.00014 2.09080 A23 2.09748 0.00002 0.00000 0.00022 0.00022 2.09769 A24 2.06939 0.00000 0.00000 -0.00007 -0.00007 2.06932 A25 2.02649 0.00001 0.00000 0.00003 0.00003 2.02652 A26 2.08179 0.00007 0.00000 -0.00019 -0.00019 2.08160 A27 1.73453 -0.00032 0.00000 -0.00105 -0.00105 1.73348 A28 2.09128 -0.00004 0.00000 -0.00013 -0.00013 2.09115 A29 1.70861 0.00011 0.00000 0.00061 0.00061 1.70922 A30 1.65367 0.00011 0.00000 0.00109 0.00109 1.65476 A31 1.87826 -0.00017 0.00000 -0.00141 -0.00145 1.87681 A32 2.28729 -0.00005 0.00000 -0.00001 -0.00003 2.28727 A33 2.11745 0.00021 0.00000 0.00117 0.00115 2.11859 A34 1.72334 -0.00006 0.00000 0.00115 0.00115 1.72450 A35 1.86613 0.00009 0.00000 0.00065 0.00065 1.86678 A36 1.58949 -0.00016 0.00000 -0.00216 -0.00217 1.58732 A37 1.88667 0.00008 0.00000 0.00007 0.00006 1.88673 A38 2.08485 -0.00004 0.00000 -0.00027 -0.00026 2.08459 A39 2.19261 0.00002 0.00000 0.00050 0.00050 2.19311 A40 1.86554 0.00010 0.00000 0.00066 0.00066 1.86621 A41 1.72345 -0.00005 0.00000 0.00129 0.00130 1.72474 A42 1.58824 -0.00017 0.00000 -0.00225 -0.00225 1.58598 A43 1.88687 0.00008 0.00000 0.00003 0.00002 1.88689 A44 2.19303 0.00002 0.00000 0.00052 0.00052 2.19355 A45 2.08519 -0.00003 0.00000 -0.00027 -0.00027 2.08492 A46 1.87829 -0.00018 0.00000 -0.00141 -0.00145 1.87684 A47 2.28730 -0.00002 0.00000 0.00005 0.00003 2.28733 A48 2.11740 0.00020 0.00000 0.00111 0.00109 2.11849 A49 1.88943 0.00015 0.00000 0.00111 0.00109 1.89052 D1 2.02845 -0.00005 0.00000 -0.00051 -0.00051 2.02794 D2 0.00153 -0.00001 0.00000 -0.00074 -0.00074 0.00079 D3 -2.18950 -0.00008 0.00000 -0.00089 -0.00089 -2.19039 D4 0.00186 -0.00002 0.00000 -0.00082 -0.00082 0.00104 D5 -2.02506 0.00002 0.00000 -0.00105 -0.00105 -2.02611 D6 2.06710 -0.00005 0.00000 -0.00120 -0.00120 2.06589 D7 -2.06403 0.00003 0.00000 0.00000 0.00000 -2.06403 D8 2.19224 0.00007 0.00000 -0.00023 -0.00023 2.19200 D9 0.00120 0.00000 0.00000 -0.00038 -0.00038 0.00082 D10 -2.98136 -0.00002 0.00000 0.00033 0.00034 -2.98102 D11 0.58846 -0.00011 0.00000 0.00108 0.00108 0.58954 D12 -1.17229 -0.00006 0.00000 0.00047 0.00048 -1.17181 D13 -0.78471 0.00001 0.00000 0.00058 0.00058 -0.78413 D14 2.78511 -0.00008 0.00000 0.00132 0.00132 2.78643 D15 1.02436 -0.00003 0.00000 0.00072 0.00072 1.02508 D16 1.20988 0.00012 0.00000 0.00156 0.00156 1.21144 D17 -1.50348 0.00003 0.00000 0.00230 0.00230 -1.50118 D18 3.01895 0.00007 0.00000 0.00170 0.00170 3.02065 D19 2.97833 0.00002 0.00000 0.00044 0.00044 2.97877 D20 -0.58968 0.00009 0.00000 -0.00071 -0.00071 -0.59040 D21 1.16948 0.00007 0.00000 0.00033 0.00033 1.16982 D22 -1.21339 -0.00011 0.00000 -0.00043 -0.00043 -1.21381 D23 1.50179 -0.00004 0.00000 -0.00158 -0.00158 1.50020 D24 -3.02223 -0.00005 0.00000 -0.00054 -0.00054 -3.02277 D25 0.78135 -0.00001 0.00000 0.00050 0.00051 0.78186 D26 -2.78666 0.00006 0.00000 -0.00065 -0.00065 -2.78731 D27 -1.02749 0.00004 0.00000 0.00039 0.00039 -1.02710 D28 -2.76040 -0.00006 0.00000 0.00203 0.00203 -2.75837 D29 0.62154 -0.00009 0.00000 0.00130 0.00130 0.62283 D30 -0.06114 0.00002 0.00000 0.00088 0.00088 -0.06027 D31 -2.96239 0.00000 0.00000 0.00014 0.00014 -2.96225 D32 1.71703 0.00022 0.00000 0.00250 0.00250 1.71953 D33 -1.18422 0.00019 0.00000 0.00177 0.00177 -1.18246 D34 -1.09186 -0.00012 0.00000 -0.00073 -0.00073 -1.09259 D35 0.86373 -0.00003 0.00000 0.00000 0.00000 0.86373 D36 2.95877 -0.00010 0.00000 -0.00056 -0.00056 2.95821 D37 3.12726 -0.00008 0.00000 -0.00056 -0.00055 3.12671 D38 -1.20033 0.00002 0.00000 0.00018 0.00017 -1.20016 D39 0.89470 -0.00005 0.00000 -0.00039 -0.00039 0.89432 D40 1.01513 -0.00007 0.00000 -0.00075 -0.00075 1.01437 D41 2.97072 0.00002 0.00000 -0.00002 -0.00003 2.97070 D42 -1.21743 -0.00005 0.00000 -0.00058 -0.00058 -1.21801 D43 0.00001 0.00001 0.00000 0.00010 0.00010 0.00011 D44 -2.90064 -0.00005 0.00000 -0.00124 -0.00124 -2.90188 D45 2.90223 0.00003 0.00000 0.00084 0.00084 2.90307 D46 0.00158 -0.00002 0.00000 -0.00050 -0.00050 0.00108 D47 2.76030 0.00007 0.00000 -0.00207 -0.00207 2.75823 D48 0.06298 -0.00004 0.00000 -0.00134 -0.00134 0.06164 D49 -1.71581 -0.00022 0.00000 -0.00268 -0.00268 -1.71849 D50 -0.62320 0.00012 0.00000 -0.00073 -0.00073 -0.62394 D51 2.96266 0.00001 0.00000 0.00000 0.00000 2.96266 D52 1.18387 -0.00018 0.00000 -0.00135 -0.00135 1.18252 D53 -0.86537 0.00002 0.00000 -0.00033 -0.00032 -0.86569 D54 1.09015 0.00011 0.00000 0.00038 0.00038 1.09053 D55 -2.96028 0.00010 0.00000 0.00023 0.00023 -2.96005 D56 1.19839 -0.00001 0.00000 -0.00039 -0.00039 1.19800 D57 -3.12928 0.00008 0.00000 0.00031 0.00031 -3.12897 D58 -0.89653 0.00006 0.00000 0.00016 0.00016 -0.89637 D59 -2.97263 -0.00002 0.00000 -0.00019 -0.00019 -2.97281 D60 -1.01711 0.00008 0.00000 0.00052 0.00052 -1.01660 D61 1.21564 0.00006 0.00000 0.00036 0.00036 1.21601 D62 1.87991 -0.00015 0.00000 -0.00760 -0.00760 1.87232 D63 -0.05921 -0.00025 0.00000 -0.00880 -0.00880 -0.06801 D64 -2.72373 -0.00038 0.00000 -0.00952 -0.00951 -2.73324 D65 -1.24049 0.00029 0.00000 0.00626 0.00626 -1.23423 D66 3.10357 0.00019 0.00000 0.00506 0.00506 3.10864 D67 0.43905 0.00006 0.00000 0.00435 0.00435 0.44340 D68 0.09491 0.00042 0.00000 0.01443 0.01444 0.10935 D69 -3.06538 0.00003 0.00000 0.00218 0.00218 -3.06320 D70 0.00113 0.00001 0.00000 0.00011 0.00011 0.00124 D71 -1.83941 -0.00001 0.00000 -0.00164 -0.00164 -1.84105 D72 1.81448 -0.00013 0.00000 -0.00208 -0.00208 1.81240 D73 1.84171 0.00001 0.00000 0.00171 0.00171 1.84343 D74 0.00118 0.00000 0.00000 -0.00004 -0.00004 0.00114 D75 -2.62811 -0.00012 0.00000 -0.00048 -0.00048 -2.62859 D76 -1.81416 0.00013 0.00000 0.00220 0.00220 -1.81196 D77 2.62849 0.00011 0.00000 0.00045 0.00045 2.62894 D78 -0.00080 0.00000 0.00000 0.00001 0.00001 -0.00079 D79 -1.88130 0.00015 0.00000 0.00761 0.00760 -1.87370 D80 1.23911 -0.00028 0.00000 -0.00653 -0.00653 1.23258 D81 0.05727 0.00026 0.00000 0.00887 0.00886 0.06614 D82 -3.10550 -0.00018 0.00000 -0.00527 -0.00527 -3.11076 D83 2.72366 0.00038 0.00000 0.00954 0.00954 2.73320 D84 -0.43911 -0.00006 0.00000 -0.00460 -0.00460 -0.44370 D85 -0.09420 -0.00043 0.00000 -0.01446 -0.01447 -0.10867 D86 3.06608 -0.00004 0.00000 -0.00197 -0.00197 3.06411 Item Value Threshold Converged? Maximum Force 0.000907 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.016485 0.001800 NO RMS Displacement 0.002912 0.001200 NO Predicted change in Energy=-2.266490D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982032 -0.780679 1.462770 2 6 0 0.984623 0.781939 1.462473 3 1 0 0.017262 -1.179557 1.788931 4 1 0 1.713197 -1.141979 2.199223 5 1 0 1.717766 1.141111 2.198043 6 1 0 0.021464 1.184207 1.789237 7 1 0 1.260345 2.443993 0.011958 8 1 0 2.899213 1.239198 -1.417345 9 1 0 2.897128 -1.244629 -1.415789 10 1 0 1.255324 -2.444711 0.014228 11 6 0 1.390485 1.370567 0.122448 12 6 0 2.335580 0.700320 -0.660863 13 6 0 2.334354 -0.703857 -0.660019 14 6 0 1.387061 -1.371309 0.123226 15 6 0 -1.488164 -1.163023 -0.241765 16 6 0 -0.404439 -0.704348 -1.132606 17 6 0 -0.404570 0.703825 -1.132627 18 6 0 -1.487205 1.162507 -0.240697 19 8 0 -2.074067 -0.000321 0.360039 20 1 0 -0.088334 -1.332950 -1.949845 21 1 0 -0.088041 1.332828 -1.949362 22 8 0 -1.875828 -2.288688 0.037655 23 8 0 -1.873423 2.288247 0.040571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562621 0.000000 3 H 1.093739 2.211296 0.000000 4 H 1.098864 2.185196 1.745264 0.000000 5 H 2.185224 1.098893 2.905956 2.283094 0.000000 6 H 2.211345 1.093741 2.363767 2.905372 1.745399 7 H 3.546945 2.223159 4.222913 4.224736 2.585672 8 H 4.006314 3.488279 4.943301 4.489566 3.804796 9 H 3.488401 4.006126 4.309070 3.805330 4.488032 10 H 2.223053 3.547107 2.506588 2.584755 4.223863 11 C 2.567324 1.518839 3.341562 3.275671 2.113730 12 C 2.921518 2.517996 3.861350 3.458543 2.957928 13 C 2.518117 2.921359 3.404785 2.958556 3.457255 14 C 1.518970 2.567492 2.165107 2.113935 3.275131 15 C 3.025474 3.577986 2.527905 4.025863 4.641086 16 C 2.943486 3.297420 2.989822 3.972026 4.359208 17 C 3.295832 2.944572 3.501510 4.358114 3.973524 18 C 3.574200 3.025815 3.445007 4.637504 4.027375 19 O 3.341365 3.344081 2.793920 4.362264 4.365676 20 H 3.618927 4.155468 3.743411 4.527334 5.156350 21 H 4.153868 3.618661 4.505330 5.155569 4.527545 22 O 3.531630 4.431821 2.807299 4.343779 5.417076 23 O 4.426577 3.529759 4.319389 5.412030 4.343644 6 7 8 9 10 6 H 0.000000 7 H 2.506114 0.000000 8 H 4.308902 2.486027 0.000000 9 H 4.943771 4.280590 2.483829 0.000000 10 H 4.223993 4.888707 4.280533 2.486094 0.000000 11 C 2.164979 1.086917 2.159741 3.387535 3.819205 12 C 3.404742 2.156204 1.086433 2.160573 3.393217 13 C 3.861749 3.393230 2.160572 1.086432 2.156267 14 C 3.342321 3.819027 3.387434 2.159842 1.086935 15 C 3.451584 4.541942 5.138262 4.540460 3.038912 16 C 3.505025 3.740800 3.843510 3.357446 2.664378 17 C 2.991582 2.666496 3.358969 3.844199 3.739493 18 C 2.529266 3.042214 4.542141 5.137852 4.538555 19 O 2.799458 4.148992 5.424852 5.423527 4.144813 20 H 4.508755 4.464628 3.978057 3.034139 2.626598 21 H 3.743154 2.626711 3.035704 3.979852 4.464317 22 O 4.327673 5.677544 6.112612 5.097417 3.135125 23 O 2.804878 3.137766 5.099420 6.112312 5.673680 11 12 13 14 15 11 C 0.000000 12 C 1.398575 0.000000 13 C 2.409643 1.404178 0.000000 14 C 2.741878 2.409591 1.398689 0.000000 15 C 3.852058 4.274191 3.872650 2.905774 0.000000 16 C 3.016983 3.115018 2.779268 2.287231 1.475954 17 C 2.289537 2.780467 3.115548 3.015509 2.335152 18 C 2.907965 3.873479 4.273577 3.848905 2.325531 19 O 3.733484 4.580188 4.579264 3.730294 1.434338 20 H 3.713531 3.416287 2.815817 2.544777 2.214935 21 H 2.545558 2.816778 3.417381 3.712668 3.332492 22 O 4.905725 5.211339 4.552370 3.390480 1.222898 23 O 3.391451 4.552936 5.210461 4.902034 3.484165 16 17 18 19 20 16 C 0.000000 17 C 1.408173 0.000000 18 C 2.335172 1.475813 0.000000 19 O 2.347615 2.347571 1.434385 0.000000 20 H 1.078399 2.217275 3.332467 3.324846 0.000000 21 H 2.217495 1.078374 2.214995 3.324893 2.665778 22 O 2.458583 3.534020 3.484144 2.319451 2.838790 23 O 3.534102 2.458519 1.222933 2.319453 4.501263 21 22 23 21 H 0.000000 22 O 4.501088 0.000000 23 O 2.839057 4.576937 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.021933 -0.779952 1.450745 2 6 0 1.025966 0.782662 1.448972 3 1 0 0.063187 -1.177627 1.795603 4 1 0 1.766670 -1.141283 2.173455 5 1 0 1.773331 1.141799 2.170104 6 1 0 0.069585 1.186131 1.793671 7 1 0 1.275525 2.443156 -0.008052 8 1 0 2.885729 1.235535 -1.467238 9 1 0 2.881371 -1.248287 -1.463375 10 1 0 1.266017 -2.445538 -0.001223 11 6 0 1.406753 1.369706 0.100917 12 6 0 2.336121 0.697866 -0.699657 13 6 0 2.333610 -0.706307 -0.697508 14 6 0 1.400803 -1.372163 0.104263 15 6 0 -1.480664 -1.161489 -0.206039 16 6 0 -0.413695 -0.704635 -1.117797 17 6 0 -0.412521 0.703537 -1.119101 18 6 0 -1.477529 1.164039 -0.207113 19 8 0 -2.053909 0.002303 0.405762 20 1 0 -0.113810 -1.334267 -1.940339 21 1 0 -0.111037 1.331509 -1.942296 22 8 0 -1.863973 -2.286537 0.081748 23 8 0 -1.857271 2.290394 0.080439 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1702239 0.8595685 0.6551738 Standard basis: 6-31G (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, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.8608660462 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 1.16D-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_2_OPT+FRQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 0.000918 -0.000025 Ang= 0.11 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(RB3LYP) = -612.490976678 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0057 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 -0.000190131 -0.000156114 0.000189741 2 6 -0.000179804 0.000155252 0.000195032 3 1 0.000087433 0.000075701 0.000007517 4 1 0.000055272 0.000113113 -0.000038677 5 1 0.000033329 -0.000115546 -0.000024962 6 1 0.000085678 -0.000070948 0.000000045 7 1 0.000055673 0.000002148 -0.000009597 8 1 0.000092902 0.000001471 0.000061207 9 1 0.000093249 -0.000003317 0.000065481 10 1 0.000052704 0.000003847 -0.000023532 11 6 0.000018228 -0.000176885 -0.000515825 12 6 -0.000148620 0.000235167 0.000105242 13 6 -0.000207387 -0.000218104 0.000064325 14 6 0.000057102 0.000145981 -0.000444107 15 6 0.000195836 -0.000243742 0.000269682 16 6 0.000036408 0.000324213 -0.000038691 17 6 0.000067622 -0.000311697 0.000015525 18 6 0.000236577 0.000294320 0.000272551 19 8 -0.000322935 -0.000030308 0.000115088 20 1 0.000014872 -0.000057472 0.000078667 21 1 0.000016759 0.000048041 0.000071598 22 8 -0.000065175 0.000333210 -0.000198854 23 8 -0.000085592 -0.000348331 -0.000217456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515825 RMS 0.000172272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344436 RMS 0.000075027 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02738 0.00392 0.00783 0.01131 0.01270 Eigenvalues --- 0.01411 0.01978 0.02335 0.02341 0.02720 Eigenvalues --- 0.02998 0.03229 0.03581 0.03621 0.03787 Eigenvalues --- 0.04024 0.04707 0.04791 0.04951 0.05207 Eigenvalues --- 0.06554 0.07081 0.07434 0.07511 0.08071 Eigenvalues --- 0.08488 0.08626 0.09349 0.09832 0.10384 Eigenvalues --- 0.11612 0.12872 0.12893 0.14638 0.15618 Eigenvalues --- 0.15634 0.20119 0.22332 0.24836 0.24982 Eigenvalues --- 0.24993 0.28103 0.29971 0.32348 0.32433 Eigenvalues --- 0.35422 0.35445 0.36090 0.36124 0.36344 Eigenvalues --- 0.36738 0.36773 0.36864 0.36991 0.37831 Eigenvalues --- 0.37967 0.41508 0.42135 0.45074 0.45723 Eigenvalues --- 0.48656 1.07752 1.09115 Eigenvectors required to have negative eigenvalues: R13 R16 D29 D50 D20 1 0.59704 0.54786 -0.13677 0.13605 0.13144 D11 D75 D77 D83 D64 1 -0.12886 -0.12551 0.12501 0.11737 -0.11635 RFO step: Lambda0=1.026856493D-06 Lambda=-7.72963725D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133365 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95293 -0.00008 0.00000 -0.00011 -0.00011 2.95282 R2 2.06687 -0.00010 0.00000 -0.00030 -0.00030 2.06657 R3 2.07655 -0.00003 0.00000 -0.00007 -0.00007 2.07648 R4 2.87044 0.00014 0.00000 0.00062 0.00062 2.87106 R5 2.07661 -0.00003 0.00000 -0.00009 -0.00009 2.07652 R6 2.06687 -0.00010 0.00000 -0.00030 -0.00030 2.06657 R7 2.87019 0.00015 0.00000 0.00068 0.00068 2.87087 R8 2.05398 0.00000 0.00000 0.00000 0.00000 2.05398 R9 2.05306 0.00000 0.00000 0.00004 0.00004 2.05310 R10 2.05306 0.00000 0.00000 0.00003 0.00003 2.05309 R11 2.05401 -0.00001 0.00000 -0.00001 -0.00001 2.05400 R12 2.64292 -0.00021 0.00000 -0.00082 -0.00082 2.64211 R13 4.32660 -0.00014 0.00000 0.00252 0.00252 4.32912 R14 2.65351 0.00010 0.00000 0.00048 0.00048 2.65399 R15 2.64314 -0.00021 0.00000 -0.00087 -0.00087 2.64227 R16 4.32224 -0.00012 0.00000 0.00328 0.00328 4.32552 R17 2.78915 0.00008 0.00000 0.00021 0.00021 2.78936 R18 2.71051 0.00003 0.00000 0.00006 0.00006 2.71057 R19 2.31094 -0.00033 0.00000 -0.00035 -0.00035 2.31059 R20 2.66106 -0.00027 0.00000 -0.00134 -0.00134 2.65973 R21 2.03788 -0.00002 0.00000 -0.00004 -0.00004 2.03784 R22 2.78888 0.00008 0.00000 0.00026 0.00026 2.78914 R23 2.03783 -0.00002 0.00000 -0.00003 -0.00003 2.03780 R24 2.71060 0.00006 0.00000 0.00012 0.00012 2.71072 R25 2.31101 -0.00034 0.00000 -0.00037 -0.00037 2.31064 A1 1.94573 -0.00002 0.00000 0.00004 0.00004 1.94577 A2 1.90479 -0.00005 0.00000 -0.00131 -0.00131 1.90348 A3 1.96950 -0.00003 0.00000 -0.00001 -0.00001 1.96949 A4 1.84124 0.00002 0.00000 0.00034 0.00034 1.84158 A5 1.93519 0.00005 0.00000 0.00111 0.00111 1.93630 A6 1.86060 0.00002 0.00000 -0.00021 -0.00021 1.86039 A7 1.90480 -0.00005 0.00000 -0.00122 -0.00122 1.90358 A8 1.94580 -0.00002 0.00000 -0.00002 -0.00002 1.94577 A9 1.96943 -0.00003 0.00000 -0.00008 -0.00008 1.96936 A10 1.84141 0.00002 0.00000 0.00025 0.00025 1.84165 A11 1.86045 0.00003 0.00000 0.00011 0.00011 1.86056 A12 1.93517 0.00005 0.00000 0.00093 0.00093 1.93610 A13 2.02688 -0.00001 0.00000 0.00008 0.00008 2.02695 A14 2.08172 0.00001 0.00000 0.00017 0.00017 2.08190 A15 1.73278 -0.00007 0.00000 -0.00083 -0.00083 1.73195 A16 2.09124 -0.00002 0.00000 -0.00021 -0.00021 2.09103 A17 1.70924 0.00005 0.00000 0.00013 0.00013 1.70937 A18 1.65412 0.00007 0.00000 0.00057 0.00057 1.65469 A19 2.09769 0.00003 0.00000 0.00026 0.00026 2.09796 A20 2.09079 -0.00002 0.00000 -0.00009 -0.00009 2.09070 A21 2.06952 -0.00001 0.00000 0.00008 0.00008 2.06960 A22 2.09080 -0.00002 0.00000 -0.00004 -0.00004 2.09075 A23 2.09769 0.00002 0.00000 0.00031 0.00031 2.09800 A24 2.06932 0.00001 0.00000 0.00013 0.00013 2.06945 A25 2.02652 0.00000 0.00000 0.00019 0.00019 2.02671 A26 2.08160 0.00001 0.00000 0.00007 0.00007 2.08167 A27 1.73348 -0.00006 0.00000 -0.00056 -0.00056 1.73292 A28 2.09115 -0.00002 0.00000 -0.00014 -0.00014 2.09101 A29 1.70922 0.00004 0.00000 0.00004 0.00004 1.70926 A30 1.65476 0.00006 0.00000 0.00022 0.00022 1.65498 A31 1.87681 0.00012 0.00000 0.00050 0.00050 1.87731 A32 2.28727 0.00000 0.00000 0.00007 0.00007 2.28734 A33 2.11859 -0.00012 0.00000 -0.00048 -0.00048 2.11811 A34 1.72450 0.00006 0.00000 0.00028 0.00028 1.72478 A35 1.86678 0.00003 0.00000 -0.00009 -0.00009 1.86670 A36 1.58732 -0.00006 0.00000 -0.00182 -0.00182 1.58550 A37 1.88673 -0.00001 0.00000 -0.00004 -0.00004 1.88670 A38 2.08459 -0.00002 0.00000 0.00034 0.00034 2.08493 A39 2.19311 0.00001 0.00000 0.00062 0.00061 2.19373 A40 1.86621 0.00003 0.00000 0.00004 0.00004 1.86624 A41 1.72474 0.00007 0.00000 0.00038 0.00038 1.72512 A42 1.58598 -0.00006 0.00000 -0.00171 -0.00171 1.58427 A43 1.88689 -0.00001 0.00000 -0.00009 -0.00009 1.88681 A44 2.19355 0.00000 0.00000 0.00052 0.00052 2.19406 A45 2.08492 -0.00001 0.00000 0.00032 0.00032 2.08524 A46 1.87684 0.00011 0.00000 0.00049 0.00049 1.87733 A47 2.28733 0.00002 0.00000 0.00012 0.00012 2.28745 A48 2.11849 -0.00012 0.00000 -0.00049 -0.00049 2.11799 A49 1.89052 -0.00021 0.00000 -0.00105 -0.00105 1.88948 D1 2.02794 -0.00002 0.00000 -0.00158 -0.00158 2.02636 D2 0.00079 0.00000 0.00000 -0.00113 -0.00113 -0.00033 D3 -2.19039 -0.00004 0.00000 -0.00230 -0.00230 -2.19269 D4 0.00104 -0.00001 0.00000 -0.00121 -0.00121 -0.00017 D5 -2.02611 0.00001 0.00000 -0.00076 -0.00076 -2.02687 D6 2.06589 -0.00003 0.00000 -0.00193 -0.00193 2.06396 D7 -2.06403 0.00001 0.00000 -0.00007 -0.00007 -2.06410 D8 2.19200 0.00003 0.00000 0.00038 0.00038 2.19238 D9 0.00082 0.00000 0.00000 -0.00079 -0.00079 0.00003 D10 -2.98102 -0.00002 0.00000 0.00043 0.00043 -2.98059 D11 0.58954 0.00003 0.00000 0.00017 0.00017 0.58971 D12 -1.17181 -0.00001 0.00000 0.00023 0.00023 -1.17158 D13 -0.78413 -0.00003 0.00000 0.00136 0.00136 -0.78277 D14 2.78643 0.00002 0.00000 0.00110 0.00110 2.78753 D15 1.02508 -0.00001 0.00000 0.00115 0.00115 1.02624 D16 1.21144 0.00004 0.00000 0.00220 0.00220 1.21364 D17 -1.50118 0.00009 0.00000 0.00193 0.00193 -1.49925 D18 3.02065 0.00005 0.00000 0.00199 0.00199 3.02264 D19 2.97877 0.00003 0.00000 0.00077 0.00077 2.97954 D20 -0.59040 -0.00003 0.00000 0.00082 0.00082 -0.58957 D21 1.16982 0.00001 0.00000 0.00104 0.00104 1.17086 D22 -1.21381 -0.00003 0.00000 -0.00070 -0.00070 -1.21452 D23 1.50020 -0.00009 0.00000 -0.00065 -0.00065 1.49955 D24 -3.02277 -0.00005 0.00000 -0.00043 -0.00043 -3.02320 D25 0.78186 0.00003 0.00000 0.00012 0.00012 0.78198 D26 -2.78731 -0.00003 0.00000 0.00017 0.00017 -2.78714 D27 -1.02710 0.00002 0.00000 0.00039 0.00039 -1.02671 D28 -2.75837 0.00006 0.00000 0.00111 0.00111 -2.75726 D29 0.62283 0.00005 0.00000 -0.00006 -0.00006 0.62277 D30 -0.06027 0.00001 0.00000 0.00124 0.00124 -0.05903 D31 -2.96225 -0.00001 0.00000 0.00007 0.00007 -2.96218 D32 1.71953 0.00010 0.00000 0.00170 0.00170 1.72123 D33 -1.18246 0.00008 0.00000 0.00053 0.00053 -1.18193 D34 -1.09259 -0.00005 0.00000 -0.00044 -0.00044 -1.09303 D35 0.86373 -0.00002 0.00000 -0.00038 -0.00038 0.86335 D36 2.95821 -0.00004 0.00000 -0.00033 -0.00033 2.95788 D37 3.12671 -0.00003 0.00000 -0.00036 -0.00036 3.12635 D38 -1.20016 -0.00001 0.00000 -0.00029 -0.00029 -1.20045 D39 0.89432 -0.00002 0.00000 -0.00024 -0.00024 0.89408 D40 1.01437 -0.00004 0.00000 -0.00029 -0.00029 1.01408 D41 2.97070 -0.00001 0.00000 -0.00022 -0.00022 2.97047 D42 -1.21801 -0.00002 0.00000 -0.00018 -0.00018 -1.21819 D43 0.00011 0.00000 0.00000 0.00008 0.00008 0.00019 D44 -2.90188 -0.00004 0.00000 -0.00179 -0.00179 -2.90367 D45 2.90307 0.00003 0.00000 0.00129 0.00129 2.90436 D46 0.00108 -0.00001 0.00000 -0.00058 -0.00058 0.00050 D47 2.75823 -0.00006 0.00000 -0.00130 -0.00130 2.75693 D48 0.06164 -0.00002 0.00000 -0.00166 -0.00166 0.05999 D49 -1.71849 -0.00010 0.00000 -0.00180 -0.00180 -1.72030 D50 -0.62394 -0.00003 0.00000 0.00053 0.00053 -0.62341 D51 2.96266 0.00001 0.00000 0.00017 0.00017 2.96283 D52 1.18252 -0.00007 0.00000 0.00003 0.00003 1.18254 D53 -0.86569 0.00002 0.00000 0.00022 0.00022 -0.86547 D54 1.09053 0.00005 0.00000 0.00027 0.00027 1.09080 D55 -2.96005 0.00004 0.00000 0.00018 0.00018 -2.95987 D56 1.19800 0.00001 0.00000 0.00029 0.00029 1.19828 D57 -3.12897 0.00004 0.00000 0.00033 0.00033 -3.12864 D58 -0.89637 0.00003 0.00000 0.00025 0.00025 -0.89612 D59 -2.97281 0.00001 0.00000 0.00020 0.00020 -2.97261 D60 -1.01660 0.00004 0.00000 0.00025 0.00025 -1.01635 D61 1.21601 0.00003 0.00000 0.00016 0.00016 1.21617 D62 1.87232 0.00008 0.00000 -0.00074 -0.00074 1.87157 D63 -0.06801 0.00003 0.00000 -0.00076 -0.00076 -0.06876 D64 -2.73324 0.00005 0.00000 -0.00263 -0.00263 -2.73587 D65 -1.23423 -0.00007 0.00000 -0.00403 -0.00403 -1.23825 D66 3.10864 -0.00012 0.00000 -0.00404 -0.00404 3.10460 D67 0.44340 -0.00010 0.00000 -0.00591 -0.00591 0.43749 D68 0.10935 -0.00006 0.00000 0.00132 0.00132 0.11067 D69 -3.06320 0.00008 0.00000 0.00422 0.00422 -3.05898 D70 0.00124 0.00000 0.00000 -0.00002 -0.00002 0.00122 D71 -1.84105 -0.00009 0.00000 -0.00043 -0.00043 -1.84147 D72 1.81240 -0.00005 0.00000 -0.00201 -0.00201 1.81040 D73 1.84343 0.00008 0.00000 0.00025 0.00025 1.84368 D74 0.00114 -0.00001 0.00000 -0.00016 -0.00016 0.00098 D75 -2.62859 0.00003 0.00000 -0.00174 -0.00174 -2.63033 D76 -1.81196 0.00005 0.00000 0.00216 0.00216 -1.80980 D77 2.62894 -0.00003 0.00000 0.00175 0.00175 2.63069 D78 -0.00079 0.00000 0.00000 0.00017 0.00017 -0.00062 D79 -1.87370 -0.00008 0.00000 0.00084 0.00084 -1.87286 D80 1.23258 0.00008 0.00000 0.00489 0.00489 1.23747 D81 0.06614 -0.00002 0.00000 0.00101 0.00101 0.06715 D82 -3.11076 0.00014 0.00000 0.00506 0.00506 -3.10570 D83 2.73320 -0.00005 0.00000 0.00255 0.00255 2.73575 D84 -0.44370 0.00011 0.00000 0.00660 0.00660 -0.43710 D85 -0.10867 0.00005 0.00000 -0.00141 -0.00141 -0.11008 D86 3.06411 -0.00009 0.00000 -0.00500 -0.00500 3.05911 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.007308 0.001800 NO RMS Displacement 0.001334 0.001200 NO Predicted change in Energy=-3.351989D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982715 -0.780760 1.462827 2 6 0 0.984677 0.781802 1.462364 3 1 0 0.018798 -1.179972 1.790561 4 1 0 1.715276 -1.140313 2.198691 5 1 0 1.717997 1.140066 2.198127 6 1 0 0.021658 1.183635 1.789538 7 1 0 1.261539 2.443947 0.011599 8 1 0 2.900956 1.239160 -1.416395 9 1 0 2.898480 -1.244815 -1.415210 10 1 0 1.256251 -2.444864 0.013773 11 6 0 1.391289 1.370482 0.122185 12 6 0 2.336105 0.700320 -0.660762 13 6 0 2.334636 -0.704110 -0.660166 14 6 0 1.387887 -1.371476 0.122990 15 6 0 -1.489267 -1.162425 -0.241461 16 6 0 -0.405679 -0.703850 -1.132702 17 6 0 -0.405613 0.703616 -1.132615 18 6 0 -1.488159 1.162304 -0.240355 19 8 0 -2.074576 -0.000117 0.361755 20 1 0 -0.088518 -1.332962 -1.949114 21 1 0 -0.087971 1.333079 -1.948539 22 8 0 -1.879424 -2.287711 0.035190 23 8 0 -1.877290 2.287653 0.037602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562563 0.000000 3 H 1.093579 2.211152 0.000000 4 H 1.098827 2.184143 1.745331 0.000000 5 H 2.184234 1.098844 2.904473 2.280381 0.000000 6 H 2.211157 1.093580 2.363609 2.904562 1.745396 7 H 3.547187 2.223532 4.223967 4.223288 2.586380 8 H 4.006201 3.488346 4.944047 4.487380 3.804469 9 H 3.488352 4.006276 4.309726 3.804099 4.487471 10 H 2.223471 3.547329 2.507632 2.585812 4.223309 11 C 2.567508 1.519197 3.342458 3.274285 2.114088 12 C 2.921454 2.518067 3.861916 3.456853 2.957817 13 C 2.518068 2.921550 3.405233 2.957523 3.457032 14 C 1.519300 2.567704 2.166073 2.114038 3.274601 15 C 3.026707 3.578189 2.530549 4.027893 4.641077 16 C 2.944541 3.297669 2.992046 3.973302 4.359409 17 C 3.296535 2.944985 3.503282 4.358422 3.974173 18 C 3.575128 3.026376 3.446998 4.638209 4.028167 19 O 3.341974 3.343915 2.795668 4.363182 4.365306 20 H 3.618537 4.154775 3.744342 4.527149 5.155480 21 H 4.153564 3.617836 4.506406 5.154501 4.526987 22 O 3.535659 4.434164 2.812767 4.349612 5.419353 23 O 4.430130 3.533891 4.323475 5.415514 4.348668 6 7 8 9 10 6 H 0.000000 7 H 2.507341 0.000000 8 H 4.309460 2.485632 0.000000 9 H 4.944075 4.280458 2.483976 0.000000 10 H 4.224164 4.888814 4.280475 2.485765 0.000000 11 C 2.165841 1.086918 2.159530 3.387475 3.819274 12 C 3.405030 2.155689 1.086456 2.160788 3.393120 13 C 3.861929 3.393090 2.160763 1.086450 2.155768 14 C 3.342537 3.819138 3.387404 2.159628 1.086931 15 C 3.451355 4.542784 5.140247 4.542774 3.040996 16 C 3.504954 3.741345 3.845725 3.360047 2.665998 17 C 2.991982 2.667841 3.361657 3.846202 3.740177 18 C 2.529915 3.044163 4.544591 5.139758 4.539607 19 O 2.798935 4.150388 5.427112 5.425695 4.146358 20 H 4.508095 4.464537 3.979516 3.035618 2.626339 21 H 3.742670 2.626280 3.037380 3.981063 4.464354 22 O 4.329214 5.679330 6.115386 5.100947 3.139683 23 O 2.809652 3.142826 5.103438 6.115306 5.675946 11 12 13 14 15 11 C 0.000000 12 C 1.398142 0.000000 13 C 2.409545 1.404430 0.000000 14 C 2.741960 2.409507 1.398229 0.000000 15 C 3.852980 4.275407 3.873964 2.907669 0.000000 16 C 3.017729 3.116376 2.780758 2.288966 1.476064 17 C 2.290871 2.782027 3.116707 3.016486 2.334646 18 C 2.909638 3.874942 4.274752 3.850156 2.324730 19 O 3.734723 4.581514 4.580511 3.731794 1.434370 20 H 3.713316 3.416560 2.815762 2.544577 2.215234 21 H 2.545094 2.816895 3.417465 3.712681 3.332460 22 O 4.907902 5.213767 4.555174 3.394483 1.222712 23 O 3.395875 4.556319 5.213238 4.904885 3.483027 16 17 18 19 20 16 C 0.000000 17 C 1.407466 0.000000 18 C 2.334647 1.475950 0.000000 19 O 2.348161 2.348152 1.434449 0.000000 20 H 1.078379 2.216950 3.332448 3.325811 0.000000 21 H 2.217117 1.078356 2.215307 3.325879 2.666041 22 O 2.458559 3.533259 3.483047 2.319011 2.838372 23 O 3.533319 2.458539 1.222740 2.319028 4.500622 21 22 23 21 H 0.000000 22 O 4.500512 0.000000 23 O 2.838597 4.575365 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.024066 -0.779900 1.450593 2 6 0 1.026917 0.782660 1.448864 3 1 0 0.066466 -1.178289 1.797297 4 1 0 1.770572 -1.139315 2.172376 5 1 0 1.774593 1.141061 2.169966 6 1 0 0.070665 1.185314 1.794361 7 1 0 1.276510 2.443516 -0.008310 8 1 0 2.887195 1.236657 -1.466922 9 1 0 2.883315 -1.247314 -1.463736 10 1 0 1.268455 -2.445287 -0.002191 11 6 0 1.407766 1.370061 0.100579 12 6 0 2.336815 0.698736 -0.700040 13 6 0 2.334550 -0.705692 -0.698311 14 6 0 1.402804 -1.371892 0.103606 15 6 0 -1.480763 -1.161427 -0.205071 16 6 0 -0.414423 -0.704182 -1.117546 17 6 0 -0.413547 0.703283 -1.118566 18 6 0 -1.478298 1.163301 -0.205814 19 8 0 -2.053581 0.001693 0.408483 20 1 0 -0.113537 -1.334113 -1.939468 21 1 0 -0.111447 1.331926 -1.940999 22 8 0 -1.866122 -2.286268 0.079988 23 8 0 -1.861312 2.289094 0.078762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1706325 0.8585358 0.6546975 Standard basis: 6-31G (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, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.7362705778 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 1.16D-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_2_OPT+FRQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000053 -0.000143 -0.000161 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.490980574 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0057 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 -0.000003581 -0.000123038 0.000045954 2 6 -0.000028043 0.000119901 0.000041459 3 1 -0.000006690 0.000000668 -0.000055625 4 1 0.000028424 -0.000013502 -0.000040310 5 1 0.000022239 0.000006400 -0.000041417 6 1 0.000002771 0.000006820 -0.000041672 7 1 0.000033122 0.000010002 0.000009634 8 1 0.000027156 -0.000004326 0.000032021 9 1 0.000024706 0.000002796 0.000029808 10 1 0.000032905 -0.000004094 -0.000002279 11 6 0.000015679 -0.000020383 -0.000148257 12 6 -0.000073837 0.000177321 0.000049714 13 6 -0.000087800 -0.000166810 0.000057794 14 6 0.000029743 -0.000000764 -0.000117915 15 6 0.000048693 -0.000219212 0.000145874 16 6 -0.000035591 0.000128610 0.000003103 17 6 0.000000791 -0.000113446 0.000050854 18 6 0.000015225 0.000249310 0.000072433 19 8 -0.000013033 -0.000016060 -0.000081099 20 1 -0.000036151 -0.000048649 0.000074930 21 1 -0.000038279 0.000044925 0.000068461 22 8 0.000013615 0.000038511 -0.000080427 23 8 0.000027937 -0.000054981 -0.000073039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249310 RMS 0.000074176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147078 RMS 0.000035650 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02551 0.00400 0.00728 0.01112 0.01209 Eigenvalues --- 0.01410 0.02006 0.02327 0.02335 0.02722 Eigenvalues --- 0.02907 0.03229 0.03580 0.03585 0.03786 Eigenvalues --- 0.03971 0.04707 0.04758 0.04953 0.05210 Eigenvalues --- 0.06386 0.07086 0.07432 0.07460 0.08065 Eigenvalues --- 0.08617 0.08638 0.09325 0.09832 0.10369 Eigenvalues --- 0.11580 0.12667 0.12883 0.14644 0.15621 Eigenvalues --- 0.15636 0.20120 0.22472 0.24857 0.24995 Eigenvalues --- 0.25070 0.28103 0.30099 0.32345 0.32401 Eigenvalues --- 0.35405 0.35445 0.36090 0.36137 0.36372 Eigenvalues --- 0.36738 0.36775 0.36864 0.37016 0.37831 Eigenvalues --- 0.37974 0.41511 0.42118 0.45070 0.45891 Eigenvalues --- 0.48519 1.07610 1.09115 Eigenvectors required to have negative eigenvalues: R13 R16 D50 D29 D11 1 0.60184 0.55546 0.13415 -0.13403 -0.12870 D20 D75 D77 D14 D83 1 0.12804 -0.12111 0.11787 -0.10891 0.10817 RFO step: Lambda0=1.429899970D-08 Lambda=-1.84597948D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081163 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95282 0.00013 0.00000 0.00073 0.00073 2.95355 R2 2.06657 -0.00001 0.00000 -0.00006 -0.00006 2.06650 R3 2.07648 0.00000 0.00000 -0.00002 -0.00002 2.07646 R4 2.87106 -0.00005 0.00000 -0.00011 -0.00011 2.87095 R5 2.07652 -0.00001 0.00000 -0.00006 -0.00006 2.07646 R6 2.06657 -0.00001 0.00000 -0.00008 -0.00008 2.06648 R7 2.87087 -0.00003 0.00000 0.00005 0.00005 2.87091 R8 2.05398 0.00000 0.00000 0.00002 0.00002 2.05400 R9 2.05310 -0.00001 0.00000 -0.00003 -0.00003 2.05307 R10 2.05309 -0.00001 0.00000 -0.00004 -0.00004 2.05306 R11 2.05400 0.00000 0.00000 0.00001 0.00001 2.05401 R12 2.64211 -0.00009 0.00000 -0.00032 -0.00032 2.64179 R13 4.32912 -0.00004 0.00000 -0.00100 -0.00100 4.32812 R14 2.65399 0.00015 0.00000 0.00042 0.00042 2.65441 R15 2.64227 -0.00010 0.00000 -0.00040 -0.00040 2.64187 R16 4.32552 -0.00003 0.00000 0.00128 0.00128 4.32680 R17 2.78936 -0.00002 0.00000 -0.00011 -0.00011 2.78924 R18 2.71057 0.00007 0.00000 0.00028 0.00028 2.71085 R19 2.31059 -0.00006 0.00000 -0.00013 -0.00013 2.31046 R20 2.65973 0.00002 0.00000 -0.00021 -0.00021 2.65951 R21 2.03784 -0.00004 0.00000 -0.00013 -0.00013 2.03771 R22 2.78914 -0.00003 0.00000 -0.00007 -0.00007 2.78908 R23 2.03780 -0.00004 0.00000 -0.00012 -0.00012 2.03768 R24 2.71072 0.00009 0.00000 0.00029 0.00029 2.71101 R25 2.31064 -0.00008 0.00000 -0.00016 -0.00016 2.31049 A1 1.94577 0.00002 0.00000 0.00016 0.00016 1.94592 A2 1.90348 0.00001 0.00000 0.00008 0.00008 1.90355 A3 1.96949 0.00000 0.00000 0.00000 0.00000 1.96949 A4 1.84158 0.00002 0.00000 0.00046 0.00046 1.84203 A5 1.93630 -0.00003 0.00000 -0.00027 -0.00027 1.93602 A6 1.86039 -0.00003 0.00000 -0.00040 -0.00040 1.85999 A7 1.90358 0.00000 0.00000 0.00004 0.00004 1.90363 A8 1.94577 0.00002 0.00000 0.00018 0.00018 1.94596 A9 1.96936 0.00000 0.00000 -0.00001 -0.00001 1.96935 A10 1.84165 0.00002 0.00000 0.00028 0.00028 1.84193 A11 1.86056 -0.00002 0.00000 -0.00026 -0.00026 1.86030 A12 1.93610 -0.00002 0.00000 -0.00023 -0.00023 1.93587 A13 2.02695 0.00001 0.00000 -0.00004 -0.00004 2.02691 A14 2.08190 -0.00002 0.00000 -0.00022 -0.00022 2.08167 A15 1.73195 -0.00007 0.00000 -0.00046 -0.00046 1.73149 A16 2.09103 0.00000 0.00000 -0.00002 -0.00002 2.09101 A17 1.70937 0.00002 0.00000 0.00032 0.00032 1.70969 A18 1.65469 0.00006 0.00000 0.00079 0.00079 1.65548 A19 2.09796 0.00000 0.00000 0.00011 0.00011 2.09806 A20 2.09070 -0.00001 0.00000 -0.00005 -0.00005 2.09065 A21 2.06960 0.00001 0.00000 0.00009 0.00009 2.06969 A22 2.09075 -0.00001 0.00000 -0.00007 -0.00007 2.09069 A23 2.09800 0.00000 0.00000 0.00012 0.00012 2.09812 A24 2.06945 0.00002 0.00000 0.00017 0.00017 2.06961 A25 2.02671 0.00001 0.00000 0.00012 0.00012 2.02683 A26 2.08167 -0.00002 0.00000 -0.00024 -0.00024 2.08143 A27 1.73292 -0.00007 0.00000 -0.00066 -0.00066 1.73226 A28 2.09101 0.00000 0.00000 0.00007 0.00007 2.09109 A29 1.70926 0.00002 0.00000 0.00033 0.00033 1.70959 A30 1.65498 0.00005 0.00000 0.00042 0.00042 1.65540 A31 1.87731 -0.00007 0.00000 -0.00046 -0.00046 1.87685 A32 2.28734 -0.00001 0.00000 0.00001 0.00001 2.28735 A33 2.11811 0.00009 0.00000 0.00051 0.00051 2.11863 A34 1.72478 -0.00001 0.00000 0.00021 0.00021 1.72499 A35 1.86670 0.00002 0.00000 -0.00006 -0.00006 1.86663 A36 1.58550 -0.00002 0.00000 -0.00137 -0.00137 1.58413 A37 1.88670 0.00004 0.00000 0.00029 0.00029 1.88699 A38 2.08493 -0.00005 0.00000 -0.00029 -0.00029 2.08464 A39 2.19373 0.00001 0.00000 0.00066 0.00066 2.19439 A40 1.86624 0.00001 0.00000 0.00026 0.00026 1.86650 A41 1.72512 0.00000 0.00000 0.00054 0.00054 1.72566 A42 1.58427 -0.00002 0.00000 -0.00103 -0.00103 1.58324 A43 1.88681 0.00004 0.00000 0.00022 0.00022 1.88703 A44 2.19406 0.00001 0.00000 0.00050 0.00050 2.19456 A45 2.08524 -0.00005 0.00000 -0.00057 -0.00057 2.08467 A46 1.87733 -0.00007 0.00000 -0.00048 -0.00048 1.87685 A47 2.28745 -0.00001 0.00000 -0.00003 -0.00003 2.28742 A48 2.11799 0.00009 0.00000 0.00052 0.00052 2.11851 A49 1.88948 0.00007 0.00000 0.00038 0.00038 1.88986 D1 2.02636 0.00004 0.00000 -0.00006 -0.00006 2.02630 D2 -0.00033 0.00001 0.00000 -0.00054 -0.00054 -0.00087 D3 -2.19269 0.00002 0.00000 -0.00036 -0.00036 -2.19305 D4 -0.00017 0.00000 0.00000 -0.00076 -0.00076 -0.00093 D5 -2.02687 -0.00004 0.00000 -0.00123 -0.00123 -2.02810 D6 2.06396 -0.00002 0.00000 -0.00106 -0.00106 2.06290 D7 -2.06410 0.00002 0.00000 -0.00031 -0.00031 -2.06441 D8 2.19238 -0.00001 0.00000 -0.00078 -0.00078 2.19160 D9 0.00003 0.00000 0.00000 -0.00061 -0.00061 -0.00058 D10 -2.98059 -0.00001 0.00000 0.00042 0.00042 -2.98017 D11 0.58971 0.00000 0.00000 0.00051 0.00051 0.59022 D12 -1.17158 -0.00002 0.00000 0.00047 0.00047 -1.17111 D13 -0.78277 -0.00001 0.00000 0.00041 0.00041 -0.78236 D14 2.78753 0.00000 0.00000 0.00049 0.00049 2.78802 D15 1.02624 -0.00001 0.00000 0.00046 0.00046 1.02670 D16 1.21364 -0.00001 0.00000 0.00059 0.00059 1.21423 D17 -1.49925 0.00000 0.00000 0.00067 0.00067 -1.49858 D18 3.02264 -0.00002 0.00000 0.00064 0.00064 3.02329 D19 2.97954 0.00002 0.00000 0.00096 0.00096 2.98050 D20 -0.58957 0.00000 0.00000 0.00026 0.00026 -0.58932 D21 1.17086 0.00002 0.00000 0.00085 0.00085 1.17171 D22 -1.21452 0.00001 0.00000 0.00084 0.00084 -1.21368 D23 1.49955 -0.00001 0.00000 0.00014 0.00014 1.49969 D24 -3.02320 0.00002 0.00000 0.00072 0.00072 -3.02248 D25 0.78198 0.00001 0.00000 0.00090 0.00090 0.78288 D26 -2.78714 -0.00001 0.00000 0.00020 0.00020 -2.78694 D27 -1.02671 0.00001 0.00000 0.00079 0.00079 -1.02591 D28 -2.75726 0.00001 0.00000 0.00107 0.00107 -2.75619 D29 0.62277 0.00001 0.00000 0.00038 0.00038 0.62315 D30 -0.05903 0.00000 0.00000 0.00033 0.00033 -0.05870 D31 -2.96218 -0.00001 0.00000 -0.00036 -0.00036 -2.96254 D32 1.72123 0.00006 0.00000 0.00118 0.00118 1.72241 D33 -1.18193 0.00005 0.00000 0.00049 0.00049 -1.18144 D34 -1.09303 -0.00002 0.00000 0.00014 0.00014 -1.09289 D35 0.86335 0.00003 0.00000 0.00066 0.00066 0.86402 D36 2.95788 -0.00003 0.00000 -0.00005 -0.00005 2.95783 D37 3.12635 -0.00002 0.00000 0.00021 0.00021 3.12656 D38 -1.20045 0.00003 0.00000 0.00073 0.00073 -1.19972 D39 0.89408 -0.00002 0.00000 0.00002 0.00002 0.89409 D40 1.01408 -0.00004 0.00000 0.00001 0.00001 1.01409 D41 2.97047 0.00001 0.00000 0.00053 0.00053 2.97100 D42 -1.21819 -0.00004 0.00000 -0.00018 -0.00019 -1.21837 D43 0.00019 0.00000 0.00000 -0.00015 -0.00015 0.00004 D44 -2.90367 -0.00001 0.00000 -0.00119 -0.00119 -2.90486 D45 2.90436 0.00001 0.00000 0.00056 0.00056 2.90492 D46 0.00050 0.00000 0.00000 -0.00049 -0.00049 0.00002 D47 2.75693 -0.00001 0.00000 -0.00102 -0.00102 2.75592 D48 0.05999 0.00000 0.00000 -0.00094 -0.00094 0.05905 D49 -1.72030 -0.00006 0.00000 -0.00160 -0.00160 -1.72189 D50 -0.62341 0.00000 0.00000 0.00000 0.00000 -0.62341 D51 2.96283 0.00001 0.00000 0.00008 0.00008 2.96291 D52 1.18254 -0.00005 0.00000 -0.00057 -0.00057 1.18197 D53 -0.86547 -0.00003 0.00000 0.00019 0.00019 -0.86528 D54 1.09080 0.00002 0.00000 0.00057 0.00057 1.09136 D55 -2.95987 0.00003 0.00000 0.00072 0.00072 -2.95915 D56 1.19828 -0.00003 0.00000 0.00023 0.00023 1.19852 D57 -3.12864 0.00002 0.00000 0.00062 0.00062 -3.12802 D58 -0.89612 0.00003 0.00000 0.00077 0.00077 -0.89535 D59 -2.97261 -0.00001 0.00000 0.00046 0.00046 -2.97215 D60 -1.01635 0.00004 0.00000 0.00084 0.00084 -1.01551 D61 1.21617 0.00005 0.00000 0.00099 0.00099 1.21716 D62 1.87157 0.00005 0.00000 0.00067 0.00067 1.87224 D63 -0.06876 0.00003 0.00000 0.00056 0.00056 -0.06820 D64 -2.73587 0.00001 0.00000 -0.00087 -0.00087 -2.73674 D65 -1.23825 0.00000 0.00000 -0.00161 -0.00161 -1.23986 D66 3.10460 -0.00003 0.00000 -0.00172 -0.00172 3.10288 D67 0.43749 -0.00005 0.00000 -0.00315 -0.00315 0.43434 D68 0.11067 -0.00003 0.00000 0.00008 0.00008 0.11075 D69 -3.05898 0.00002 0.00000 0.00209 0.00209 -3.05689 D70 0.00122 0.00000 0.00000 -0.00048 -0.00048 0.00075 D71 -1.84147 -0.00003 0.00000 -0.00128 -0.00128 -1.84275 D72 1.81040 -0.00001 0.00000 -0.00139 -0.00139 1.80901 D73 1.84368 0.00001 0.00000 -0.00014 -0.00014 1.84353 D74 0.00098 -0.00001 0.00000 -0.00094 -0.00094 0.00004 D75 -2.63033 0.00000 0.00000 -0.00106 -0.00106 -2.63139 D76 -1.80980 0.00001 0.00000 0.00107 0.00107 -1.80873 D77 2.63069 -0.00001 0.00000 0.00027 0.00027 2.63096 D78 -0.00062 0.00000 0.00000 0.00015 0.00015 -0.00047 D79 -1.87286 -0.00003 0.00000 0.00042 0.00042 -1.87244 D80 1.23747 0.00000 0.00000 0.00110 0.00110 1.23857 D81 0.06715 -0.00001 0.00000 0.00099 0.00099 0.06814 D82 -3.10570 0.00003 0.00000 0.00167 0.00167 -3.10403 D83 2.73575 -0.00001 0.00000 0.00144 0.00144 2.73719 D84 -0.43710 0.00003 0.00000 0.00212 0.00212 -0.43498 D85 -0.11008 0.00002 0.00000 -0.00065 -0.00065 -0.11073 D86 3.05911 -0.00001 0.00000 -0.00124 -0.00124 3.05787 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.003201 0.001800 NO RMS Displacement 0.000812 0.001200 YES Predicted change in Energy=-9.159768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983249 -0.781341 1.462482 2 6 0 0.984281 0.781610 1.461888 3 1 0 0.019656 -1.181245 1.790213 4 1 0 1.716503 -1.140475 2.197845 5 1 0 1.717305 1.140408 2.197641 6 1 0 0.020955 1.183067 1.788469 7 1 0 1.261551 2.443944 0.011410 8 1 0 2.901983 1.239387 -1.415438 9 1 0 2.899711 -1.244683 -1.414650 10 1 0 1.257080 -2.445314 0.013287 11 6 0 1.391048 1.370416 0.121781 12 6 0 2.336230 0.700439 -0.660580 13 6 0 2.334938 -0.704215 -0.660159 14 6 0 1.388439 -1.371902 0.122650 15 6 0 -1.489644 -1.162227 -0.240440 16 6 0 -0.406449 -0.703669 -1.132068 17 6 0 -0.405909 0.703684 -1.132049 18 6 0 -1.488640 1.163074 -0.240432 19 8 0 -2.074689 0.000622 0.362348 20 1 0 -0.089049 -1.333464 -1.947767 21 1 0 -0.087692 1.333400 -1.947468 22 8 0 -1.880811 -2.287383 0.035013 23 8 0 -1.878281 2.288554 0.035908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562951 0.000000 3 H 1.093546 2.211583 0.000000 4 H 1.098816 2.184534 1.745599 0.000000 5 H 2.184586 1.098814 2.904838 2.280883 0.000000 6 H 2.211600 1.093535 2.364313 2.905394 1.745521 7 H 3.547608 2.223537 4.224741 4.223214 2.585832 8 H 4.005909 3.488001 4.944034 4.486081 3.803630 9 H 3.487894 4.006147 4.309280 3.802757 4.487248 10 H 2.223501 3.547662 2.507301 2.585724 4.223815 11 C 2.567847 1.519223 3.342956 3.274223 2.113893 12 C 2.921237 2.517782 3.861818 3.455954 2.957376 13 C 2.517661 2.921478 3.404763 2.956513 3.457040 14 C 1.519240 2.567979 2.165798 2.113674 3.274972 15 C 3.026585 3.577252 2.530197 4.028037 4.640139 16 C 2.944314 3.296786 2.991550 3.973165 4.358660 17 C 3.296460 2.944013 3.503381 4.358181 3.973110 18 C 3.576437 3.026343 3.448813 4.639447 4.027754 19 O 3.342565 3.343087 2.796764 4.363975 4.364245 20 H 3.617245 4.153472 3.742657 4.525854 5.154355 21 H 4.152926 3.616256 4.506131 5.153522 4.525173 22 O 3.536759 4.434348 2.813546 4.351310 5.419700 23 O 4.432575 3.535331 4.326575 5.417996 4.349663 6 7 8 9 10 6 H 0.000000 7 H 2.507355 0.000000 8 H 4.309120 2.485532 0.000000 9 H 4.943802 4.280559 2.484072 0.000000 10 H 4.224266 4.889261 4.280653 2.485711 0.000000 11 C 2.165664 1.086928 2.159430 3.387541 3.819623 12 C 3.404596 2.155531 1.086440 2.160933 3.393292 13 C 3.861623 3.393239 2.160920 1.086431 2.155628 14 C 3.342578 3.819575 3.387531 2.159496 1.086936 15 C 3.449462 4.542793 5.141475 4.544449 3.042234 16 C 3.503140 3.741288 3.847271 3.362030 2.666926 17 C 2.990226 2.667663 3.362951 3.847483 3.740791 18 C 2.528976 3.044274 4.545771 5.141373 4.541346 19 O 2.797092 4.150117 5.427921 5.427077 4.147907 20 H 4.506051 4.464449 3.981107 3.037233 2.625644 21 H 3.740539 2.625064 3.038100 3.981831 4.464488 22 O 4.328434 5.679828 6.116947 5.103150 3.141938 23 O 2.810813 3.143770 5.104712 6.116952 5.678073 11 12 13 14 15 11 C 0.000000 12 C 1.397973 0.000000 13 C 2.409659 1.404655 0.000000 14 C 2.742320 2.409639 1.398019 0.000000 15 C 3.852775 4.275905 3.874709 2.908464 0.000000 16 C 3.017443 3.117068 2.781709 2.289646 1.476004 17 C 2.290344 2.782377 3.117227 3.016954 2.334753 18 C 2.909775 3.875589 4.275827 3.851690 2.325302 19 O 3.734372 4.581739 4.581171 3.732899 1.434520 20 H 3.712773 3.416957 2.815955 2.543831 2.214939 21 H 2.543586 2.816401 3.417335 3.712548 3.332802 22 O 4.908368 5.214822 4.556558 3.396141 1.222645 23 O 3.396890 4.557336 5.214633 4.906926 3.483575 16 17 18 19 20 16 C 0.000000 17 C 1.407353 0.000000 18 C 2.334713 1.475916 0.000000 19 O 2.347835 2.347838 1.434605 0.000000 20 H 1.078308 2.217153 3.332649 3.325535 0.000000 21 H 2.217236 1.078291 2.214867 3.325613 2.666865 22 O 2.458449 3.533249 3.483579 2.319419 2.837567 23 O 3.533251 2.458418 1.222657 2.319433 4.500593 21 22 23 21 H 0.000000 22 O 4.500620 0.000000 23 O 2.837660 4.575938 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025403 -0.780632 1.449883 2 6 0 1.026213 0.782319 1.448831 3 1 0 0.068413 -1.180568 1.796385 4 1 0 1.772854 -1.139463 2.170962 5 1 0 1.773344 1.141420 2.170104 6 1 0 0.069360 1.183743 1.793954 7 1 0 1.275026 2.444278 -0.007226 8 1 0 2.887590 1.239530 -1.465338 9 1 0 2.885669 -1.244540 -1.463809 10 1 0 1.271253 -2.444980 -0.003891 11 6 0 1.406787 1.370798 0.100909 12 6 0 2.336683 0.700722 -0.699480 13 6 0 2.335588 -0.703932 -0.698639 14 6 0 1.404566 -1.371520 0.102598 15 6 0 -1.480056 -1.162320 -0.204566 16 6 0 -0.414450 -0.703874 -1.117200 17 6 0 -0.414100 0.703478 -1.117586 18 6 0 -1.479366 1.162981 -0.205231 19 8 0 -2.053436 0.000624 0.409148 20 1 0 -0.112872 -1.333859 -1.938734 21 1 0 -0.111869 1.333005 -1.939209 22 8 0 -1.865645 -2.287449 0.078750 23 8 0 -1.863717 2.288489 0.078312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1706495 0.8583228 0.6544218 Standard basis: 6-31G (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, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.6925092241 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 1.16D-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_2_OPT+FRQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000200 -0.000015 -0.000308 Ang= -0.04 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(RB3LYP) = -612.490981265 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0057 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 -0.000008446 0.000017686 0.000029699 2 6 -0.000016650 -0.000017122 0.000018336 3 1 -0.000010761 0.000025300 0.000004847 4 1 -0.000003981 0.000014069 0.000008954 5 1 0.000009944 -0.000017901 -0.000002171 6 1 -0.000010463 -0.000021222 0.000014177 7 1 0.000018589 0.000005271 0.000007398 8 1 0.000006485 -0.000008176 -0.000002118 9 1 0.000007174 0.000004544 -0.000006292 10 1 0.000024439 -0.000000264 -0.000001578 11 6 -0.000002372 -0.000016351 -0.000032265 12 6 0.000008661 -0.000001127 -0.000017073 13 6 -0.000000192 0.000003158 -0.000003589 14 6 0.000010475 0.000013172 -0.000059380 15 6 -0.000014031 0.000062852 -0.000087633 16 6 0.000057702 0.000060441 0.000025970 17 6 0.000049334 -0.000057294 -0.000021239 18 6 0.000067804 -0.000043889 0.000028225 19 8 -0.000130988 0.000000022 0.000056985 20 1 -0.000031549 -0.000021754 0.000002029 21 1 -0.000044310 0.000008486 -0.000021987 22 8 0.000022839 0.000017566 0.000051069 23 8 -0.000009702 -0.000027468 0.000007637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130988 RMS 0.000032507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092960 RMS 0.000018203 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02704 0.00349 0.00678 0.01102 0.01304 Eigenvalues --- 0.01591 0.02059 0.02293 0.02335 0.02722 Eigenvalues --- 0.02959 0.03229 0.03526 0.03585 0.03820 Eigenvalues --- 0.03861 0.04706 0.04716 0.04958 0.05199 Eigenvalues --- 0.06309 0.07088 0.07409 0.07435 0.08065 Eigenvalues --- 0.08628 0.08722 0.09372 0.09832 0.10369 Eigenvalues --- 0.11537 0.12538 0.12885 0.14647 0.15623 Eigenvalues --- 0.15639 0.20120 0.22672 0.24900 0.24996 Eigenvalues --- 0.25243 0.28105 0.30204 0.32346 0.32397 Eigenvalues --- 0.35393 0.35445 0.36090 0.36143 0.36419 Eigenvalues --- 0.36738 0.36779 0.36864 0.37048 0.37831 Eigenvalues --- 0.37982 0.41513 0.42148 0.45071 0.46034 Eigenvalues --- 0.48552 1.07475 1.09115 Eigenvectors required to have negative eigenvalues: R13 R16 D50 D20 D29 1 0.58912 0.55871 0.13384 0.13107 -0.13090 D75 D77 D11 D83 D64 1 -0.12663 0.12438 -0.12181 0.12113 -0.12041 RFO step: Lambda0=4.882161333D-09 Lambda=-4.07702921D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030564 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95355 -0.00007 0.00000 -0.00018 -0.00018 2.95337 R2 2.06650 0.00000 0.00000 0.00001 0.00001 2.06651 R3 2.07646 0.00000 0.00000 -0.00001 -0.00001 2.07645 R4 2.87095 0.00004 0.00000 0.00015 0.00015 2.87110 R5 2.07646 0.00000 0.00000 0.00000 0.00000 2.07645 R6 2.06648 0.00001 0.00000 0.00002 0.00002 2.06651 R7 2.87091 0.00003 0.00000 0.00013 0.00013 2.87104 R8 2.05400 0.00000 0.00000 0.00001 0.00001 2.05400 R9 2.05307 0.00000 0.00000 0.00000 0.00000 2.05307 R10 2.05306 0.00000 0.00000 0.00001 0.00001 2.05307 R11 2.05401 0.00000 0.00000 -0.00001 -0.00001 2.05400 R12 2.64179 0.00002 0.00000 0.00006 0.00006 2.64185 R13 4.32812 0.00001 0.00000 -0.00005 -0.00005 4.32807 R14 2.65441 -0.00001 0.00000 -0.00011 -0.00011 2.65430 R15 2.64187 0.00001 0.00000 0.00006 0.00006 2.64193 R16 4.32680 0.00000 0.00000 -0.00045 -0.00045 4.32635 R17 2.78924 0.00002 0.00000 0.00010 0.00010 2.78934 R18 2.71085 0.00001 0.00000 -0.00005 -0.00005 2.71080 R19 2.31046 -0.00001 0.00000 -0.00002 -0.00002 2.31045 R20 2.65951 -0.00007 0.00000 -0.00008 -0.00008 2.65943 R21 2.03771 0.00000 0.00000 0.00002 0.00002 2.03772 R22 2.78908 0.00003 0.00000 0.00011 0.00011 2.78918 R23 2.03768 0.00001 0.00000 0.00003 0.00003 2.03771 R24 2.71101 0.00000 0.00000 -0.00005 -0.00005 2.71096 R25 2.31049 -0.00002 0.00000 -0.00002 -0.00002 2.31047 A1 1.94592 -0.00002 0.00000 -0.00019 -0.00019 1.94573 A2 1.90355 -0.00001 0.00000 -0.00006 -0.00006 1.90349 A3 1.96949 0.00000 0.00000 -0.00006 -0.00006 1.96942 A4 1.84203 0.00000 0.00000 0.00008 0.00008 1.84211 A5 1.93602 0.00002 0.00000 0.00012 0.00012 1.93615 A6 1.85999 0.00001 0.00000 0.00014 0.00014 1.86013 A7 1.90363 -0.00001 0.00000 -0.00008 -0.00008 1.90354 A8 1.94596 -0.00001 0.00000 -0.00020 -0.00020 1.94576 A9 1.96935 0.00000 0.00000 0.00000 0.00000 1.96934 A10 1.84193 0.00001 0.00000 0.00010 0.00010 1.84204 A11 1.86030 0.00001 0.00000 0.00008 0.00008 1.86038 A12 1.93587 0.00002 0.00000 0.00012 0.00012 1.93599 A13 2.02691 -0.00001 0.00000 -0.00007 -0.00007 2.02684 A14 2.08167 0.00001 0.00000 0.00008 0.00008 2.08175 A15 1.73149 -0.00002 0.00000 -0.00016 -0.00016 1.73133 A16 2.09101 0.00000 0.00000 -0.00008 -0.00008 2.09093 A17 1.70969 0.00001 0.00000 0.00023 0.00023 1.70993 A18 1.65548 0.00001 0.00000 0.00010 0.00010 1.65558 A19 2.09806 0.00001 0.00000 0.00010 0.00010 2.09817 A20 2.09065 -0.00001 0.00000 0.00000 0.00000 2.09065 A21 2.06969 -0.00001 0.00000 -0.00005 -0.00005 2.06964 A22 2.09069 0.00000 0.00000 0.00000 0.00000 2.09068 A23 2.09812 0.00001 0.00000 0.00008 0.00008 2.09820 A24 2.06961 -0.00001 0.00000 -0.00003 -0.00003 2.06958 A25 2.02683 -0.00001 0.00000 0.00001 0.00001 2.02683 A26 2.08143 0.00001 0.00000 0.00002 0.00002 2.08146 A27 1.73226 -0.00002 0.00000 -0.00006 -0.00006 1.73219 A28 2.09109 -0.00001 0.00000 -0.00014 -0.00014 2.09095 A29 1.70959 0.00001 0.00000 0.00011 0.00011 1.70970 A30 1.65540 0.00002 0.00000 0.00021 0.00021 1.65561 A31 1.87685 0.00006 0.00000 0.00026 0.00026 1.87710 A32 2.28735 -0.00001 0.00000 -0.00008 -0.00008 2.28727 A33 2.11863 -0.00006 0.00000 -0.00021 -0.00021 2.11842 A34 1.72499 0.00002 0.00000 0.00017 0.00017 1.72516 A35 1.86663 0.00001 0.00000 0.00006 0.00006 1.86669 A36 1.58413 -0.00001 0.00000 -0.00003 -0.00003 1.58410 A37 1.88699 -0.00002 0.00000 -0.00010 -0.00010 1.88689 A38 2.08464 0.00000 0.00000 -0.00021 -0.00021 2.08443 A39 2.19439 0.00001 0.00000 0.00020 0.00020 2.19459 A40 1.86650 0.00000 0.00000 -0.00006 -0.00006 1.86644 A41 1.72566 0.00000 0.00000 -0.00016 -0.00016 1.72550 A42 1.58324 0.00001 0.00000 0.00031 0.00031 1.58354 A43 1.88703 -0.00001 0.00000 -0.00009 -0.00009 1.88693 A44 2.19456 0.00001 0.00000 0.00012 0.00012 2.19468 A45 2.08467 0.00000 0.00000 -0.00009 -0.00009 2.08459 A46 1.87685 0.00006 0.00000 0.00026 0.00026 1.87712 A47 2.28742 -0.00001 0.00000 -0.00005 -0.00005 2.28738 A48 2.11851 -0.00005 0.00000 -0.00019 -0.00019 2.11833 A49 1.88986 -0.00009 0.00000 -0.00028 -0.00028 1.88959 D1 2.02630 -0.00001 0.00000 -0.00030 -0.00030 2.02600 D2 -0.00087 0.00000 0.00000 -0.00026 -0.00026 -0.00113 D3 -2.19305 -0.00001 0.00000 -0.00026 -0.00026 -2.19331 D4 -0.00093 0.00001 0.00000 -0.00024 -0.00024 -0.00118 D5 -2.02810 0.00002 0.00000 -0.00021 -0.00021 -2.02831 D6 2.06290 0.00001 0.00000 -0.00020 -0.00020 2.06270 D7 -2.06441 0.00000 0.00000 -0.00034 -0.00034 -2.06475 D8 2.19160 0.00001 0.00000 -0.00030 -0.00030 2.19130 D9 -0.00058 0.00000 0.00000 -0.00030 -0.00030 -0.00088 D10 -2.98017 0.00000 0.00000 -0.00003 -0.00003 -2.98020 D11 0.59022 0.00000 0.00000 0.00028 0.00028 0.59050 D12 -1.17111 -0.00001 0.00000 0.00006 0.00006 -1.17104 D13 -0.78236 -0.00001 0.00000 -0.00024 -0.00024 -0.78260 D14 2.78802 -0.00001 0.00000 0.00007 0.00007 2.78809 D15 1.02670 -0.00002 0.00000 -0.00014 -0.00014 1.02656 D16 1.21423 0.00000 0.00000 -0.00001 -0.00001 1.21422 D17 -1.49858 0.00001 0.00000 0.00030 0.00030 -1.49828 D18 3.02329 0.00000 0.00000 0.00009 0.00009 3.02337 D19 2.98050 0.00001 0.00000 0.00037 0.00037 2.98087 D20 -0.58932 0.00000 0.00000 0.00017 0.00017 -0.58915 D21 1.17171 0.00001 0.00000 0.00021 0.00021 1.17192 D22 -1.21368 -0.00001 0.00000 0.00032 0.00032 -1.21336 D23 1.49969 -0.00001 0.00000 0.00012 0.00012 1.49980 D24 -3.02248 -0.00001 0.00000 0.00016 0.00016 -3.02232 D25 0.78288 0.00001 0.00000 0.00054 0.00054 0.78342 D26 -2.78694 0.00001 0.00000 0.00034 0.00034 -2.78659 D27 -1.02591 0.00001 0.00000 0.00039 0.00039 -1.02553 D28 -2.75619 0.00000 0.00000 0.00024 0.00024 -2.75596 D29 0.62315 0.00000 0.00000 0.00002 0.00002 0.62317 D30 -0.05870 -0.00001 0.00000 0.00003 0.00003 -0.05866 D31 -2.96254 -0.00001 0.00000 -0.00018 -0.00018 -2.96272 D32 1.72241 0.00001 0.00000 0.00034 0.00034 1.72275 D33 -1.18144 0.00001 0.00000 0.00013 0.00013 -1.18131 D34 -1.09289 0.00000 0.00000 0.00012 0.00012 -1.09277 D35 0.86402 -0.00002 0.00000 -0.00007 -0.00007 0.86395 D36 2.95783 -0.00001 0.00000 -0.00011 -0.00011 2.95771 D37 3.12656 0.00000 0.00000 0.00017 0.00017 3.12673 D38 -1.19972 -0.00001 0.00000 -0.00001 -0.00001 -1.19973 D39 0.89409 -0.00001 0.00000 -0.00006 -0.00006 0.89404 D40 1.01409 0.00001 0.00000 0.00019 0.00019 1.01429 D41 2.97100 -0.00001 0.00000 0.00001 0.00001 2.97101 D42 -1.21837 0.00000 0.00000 -0.00004 -0.00004 -1.21841 D43 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D44 -2.90486 0.00000 0.00000 -0.00030 -0.00030 -2.90516 D45 2.90492 0.00000 0.00000 0.00019 0.00019 2.90511 D46 0.00002 0.00000 0.00000 -0.00007 -0.00007 -0.00005 D47 2.75592 0.00000 0.00000 -0.00033 -0.00033 2.75558 D48 0.05905 0.00001 0.00000 -0.00005 -0.00005 0.05900 D49 -1.72189 -0.00001 0.00000 -0.00028 -0.00028 -1.72217 D50 -0.62341 0.00000 0.00000 -0.00008 -0.00008 -0.62349 D51 2.96291 0.00001 0.00000 0.00020 0.00020 2.96311 D52 1.18197 -0.00001 0.00000 -0.00003 -0.00003 1.18194 D53 -0.86528 0.00002 0.00000 0.00031 0.00031 -0.86497 D54 1.09136 0.00001 0.00000 0.00029 0.00029 1.09165 D55 -2.95915 0.00002 0.00000 0.00051 0.00051 -2.95865 D56 1.19852 0.00001 0.00000 0.00033 0.00033 1.19885 D57 -3.12802 0.00000 0.00000 0.00031 0.00031 -3.12771 D58 -0.89535 0.00001 0.00000 0.00053 0.00053 -0.89482 D59 -2.97215 0.00001 0.00000 0.00025 0.00025 -2.97190 D60 -1.01551 0.00000 0.00000 0.00023 0.00023 -1.01528 D61 1.21716 0.00001 0.00000 0.00045 0.00045 1.21761 D62 1.87224 0.00000 0.00000 0.00019 0.00019 1.87242 D63 -0.06820 0.00000 0.00000 0.00008 0.00008 -0.06812 D64 -2.73674 0.00000 0.00000 0.00021 0.00021 -2.73653 D65 -1.23986 0.00002 0.00000 0.00118 0.00118 -1.23868 D66 3.10288 0.00001 0.00000 0.00108 0.00108 3.10396 D67 0.43434 0.00002 0.00000 0.00121 0.00121 0.43555 D68 0.11075 -0.00001 0.00000 -0.00035 -0.00035 0.11041 D69 -3.05689 -0.00003 0.00000 -0.00122 -0.00122 -3.05812 D70 0.00075 -0.00001 0.00000 -0.00023 -0.00023 0.00051 D71 -1.84275 0.00000 0.00000 0.00001 0.00001 -1.84274 D72 1.80901 0.00001 0.00000 0.00018 0.00018 1.80919 D73 1.84353 0.00001 0.00000 -0.00005 -0.00005 1.84348 D74 0.00004 0.00001 0.00000 0.00019 0.00019 0.00023 D75 -2.63139 0.00002 0.00000 0.00036 0.00036 -2.63103 D76 -1.80873 -0.00001 0.00000 -0.00034 -0.00034 -1.80907 D77 2.63096 0.00000 0.00000 -0.00010 -0.00010 2.63086 D78 -0.00047 0.00001 0.00000 0.00007 0.00007 -0.00040 D79 -1.87244 -0.00001 0.00000 -0.00023 -0.00023 -1.87267 D80 1.23857 0.00001 0.00000 0.00076 0.00076 1.23933 D81 0.06814 -0.00002 0.00000 -0.00039 -0.00039 0.06774 D82 -3.10403 0.00001 0.00000 0.00060 0.00060 -3.10344 D83 2.73719 -0.00002 0.00000 -0.00048 -0.00048 2.73671 D84 -0.43498 0.00000 0.00000 0.00051 0.00051 -0.43447 D85 -0.11073 0.00002 0.00000 0.00046 0.00046 -0.11027 D86 3.05787 0.00000 0.00000 -0.00042 -0.00042 3.05745 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002082 0.001800 NO RMS Displacement 0.000306 0.001200 YES Predicted change in Energy=-2.014101D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983203 -0.781440 1.462335 2 6 0 0.984046 0.781417 1.461791 3 1 0 0.019588 -1.181280 1.790097 4 1 0 1.716486 -1.140441 2.197728 5 1 0 1.716837 1.140193 2.197783 6 1 0 0.020504 1.182547 1.788178 7 1 0 1.261792 2.443914 0.011566 8 1 0 2.902461 1.239462 -1.415183 9 1 0 2.900051 -1.244551 -1.414703 10 1 0 1.257233 -2.445271 0.012903 11 6 0 1.391084 1.370338 0.121741 12 6 0 2.336401 0.700457 -0.660598 13 6 0 2.335045 -0.704140 -0.660335 14 6 0 1.388418 -1.371850 0.122355 15 6 0 -1.489732 -1.161918 -0.240240 16 6 0 -0.406439 -0.703632 -1.131977 17 6 0 -0.405841 0.703680 -1.132126 18 6 0 -1.488463 1.163106 -0.240301 19 8 0 -2.074943 0.000878 0.362425 20 1 0 -0.089338 -1.333718 -1.947580 21 1 0 -0.087905 1.333397 -1.947677 22 8 0 -1.880326 -2.287042 0.036115 23 8 0 -1.878399 2.288583 0.035588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562857 0.000000 3 H 1.093551 2.211366 0.000000 4 H 1.098813 2.184402 1.745650 0.000000 5 H 2.184439 1.098812 2.904496 2.280634 0.000000 6 H 2.211382 1.093548 2.363828 2.905230 1.745599 7 H 3.547569 2.223553 4.224721 4.222991 2.585787 8 H 4.005959 3.488137 4.944165 4.485934 3.803824 9 H 3.487997 4.006225 4.309502 3.802805 4.487433 10 H 2.223574 3.547593 2.507560 2.585915 4.223800 11 C 2.567821 1.519290 3.342928 3.274083 2.114009 12 C 2.921302 2.517926 3.861924 3.455897 2.957629 13 C 2.517773 2.921557 3.404940 2.956603 3.457251 14 C 1.519319 2.567910 2.165958 2.113848 3.274999 15 C 3.026374 3.576735 2.529959 4.027901 4.639586 16 C 2.944082 3.296430 2.991348 3.972978 4.358359 17 C 3.296400 2.943847 3.503348 4.358094 3.972984 18 C 3.576222 3.025905 3.448605 4.639183 4.027248 19 O 3.342765 3.342941 2.796927 4.364159 4.363963 20 H 3.617026 4.153282 3.742369 4.525698 5.154274 21 H 4.153070 3.616384 4.506230 5.153648 4.525401 22 O 3.535639 4.433127 2.812265 4.350209 5.418333 23 O 4.432766 3.535420 4.326731 5.418142 4.349668 6 7 8 9 10 6 H 0.000000 7 H 2.507626 0.000000 8 H 4.309343 2.485582 0.000000 9 H 4.943788 4.280527 2.484014 0.000000 10 H 4.223999 4.889187 4.280591 2.485686 0.000000 11 C 2.165818 1.086932 2.159519 3.387518 3.819506 12 C 3.404746 2.155512 1.086439 2.160886 3.393200 13 C 3.861594 3.393165 2.160867 1.086437 2.155566 14 C 3.342320 3.819471 3.387521 2.159580 1.086932 15 C 3.448451 4.542721 5.141836 4.544930 3.042514 16 C 3.502465 3.741354 3.847680 3.362350 2.666807 17 C 2.989860 2.667854 3.363339 3.847645 3.740694 18 C 2.528258 3.044307 4.546031 5.141506 4.541293 19 O 2.796429 4.150340 5.428493 5.427692 4.148398 20 H 4.505502 4.464785 3.981905 3.037821 2.625318 21 H 3.740471 2.625559 3.038859 3.982180 4.464482 22 O 4.326769 5.679388 6.116989 5.103299 3.141632 23 O 2.810823 3.144122 5.105097 6.117186 5.678210 11 12 13 14 15 11 C 0.000000 12 C 1.398005 0.000000 13 C 2.409598 1.404598 0.000000 14 C 2.742189 2.409594 1.398050 0.000000 15 C 3.852590 4.276030 3.874915 2.908487 0.000000 16 C 3.017324 3.117183 2.781759 2.289405 1.476058 17 C 2.290317 2.782488 3.117210 3.016772 2.334681 18 C 2.909606 3.875600 4.275775 3.851489 2.325024 19 O 3.734527 4.582133 4.581603 3.733214 1.434493 20 H 3.712904 3.417367 2.816204 2.543590 2.214865 21 H 2.543867 2.816815 3.417528 3.712536 3.332725 22 O 4.907737 5.214532 4.556311 3.395541 1.222637 23 O 3.397075 4.557561 5.214769 4.906974 3.483259 16 17 18 19 20 16 C 0.000000 17 C 1.407312 0.000000 18 C 2.334647 1.475973 0.000000 19 O 2.348080 2.348088 1.434578 0.000000 20 H 1.078317 2.217234 3.332639 3.325642 0.000000 21 H 2.217277 1.078309 2.214880 3.325733 2.667115 22 O 2.458449 3.533173 3.483316 2.319252 2.837518 23 O 3.533161 2.458435 1.222646 2.319277 4.500528 21 22 23 21 H 0.000000 22 O 4.500642 0.000000 23 O 2.837532 4.575625 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025310 -0.780914 1.449646 2 6 0 1.025476 0.781942 1.449108 3 1 0 0.068354 -1.181167 1.795894 4 1 0 1.772768 -1.139608 2.170780 5 1 0 1.772149 1.141027 2.170860 6 1 0 0.068226 1.182661 1.793991 7 1 0 1.274541 2.444566 -0.006172 8 1 0 2.887950 1.240822 -1.464262 9 1 0 2.886607 -1.243192 -1.463771 10 1 0 1.272091 -2.444620 -0.004817 11 6 0 1.406388 1.371045 0.101477 12 6 0 2.336752 0.701571 -0.698926 13 6 0 2.336000 -0.703026 -0.698657 14 6 0 1.404902 -1.371144 0.102104 15 6 0 -1.479785 -1.162435 -0.205007 16 6 0 -0.414056 -0.703683 -1.117430 17 6 0 -0.414061 0.703629 -1.117570 18 6 0 -1.479507 1.162589 -0.205060 19 8 0 -2.053779 0.000107 0.408830 20 1 0 -0.112449 -1.333629 -1.938995 21 1 0 -0.112154 1.333486 -1.939082 22 8 0 -1.864506 -2.287728 0.078801 23 8 0 -1.864539 2.287897 0.078301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1707750 0.8583280 0.6544532 Standard basis: 6-31G (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, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.7056057413 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 1.16D-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_2_OPT+FRQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000108 0.000063 -0.000141 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.490981400 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0057 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 -0.000001172 -0.000002700 0.000003331 2 6 -0.000003280 0.000002420 0.000003166 3 1 0.000004674 -0.000000501 -0.000006542 4 1 -0.000003802 -0.000004789 -0.000002555 5 1 0.000004882 0.000000737 -0.000008782 6 1 0.000013469 0.000003944 0.000009196 7 1 0.000010106 0.000004086 0.000003692 8 1 -0.000003648 0.000000842 -0.000001673 9 1 -0.000004351 -0.000000242 -0.000003487 10 1 0.000014223 -0.000003639 0.000004411 11 6 -0.000018408 0.000000829 -0.000022275 12 6 -0.000000372 0.000012985 0.000001445 13 6 0.000002362 -0.000016159 0.000015008 14 6 -0.000003035 -0.000003019 -0.000039203 15 6 0.000033879 -0.000007776 0.000019955 16 6 0.000021614 0.000005900 0.000040650 17 6 0.000044649 -0.000003448 0.000036030 18 6 -0.000039277 0.000017444 -0.000063689 19 8 -0.000027327 -0.000000051 -0.000008439 20 1 -0.000029962 -0.000003388 -0.000005198 21 1 -0.000037313 0.000004798 -0.000006507 22 8 -0.000006030 -0.000018128 0.000002091 23 8 0.000028119 0.000009855 0.000029375 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063689 RMS 0.000017980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023121 RMS 0.000006756 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02698 0.00199 0.00550 0.01241 0.01524 Eigenvalues --- 0.01876 0.02031 0.02216 0.02336 0.02729 Eigenvalues --- 0.02969 0.03235 0.03369 0.03585 0.03804 Eigenvalues --- 0.03986 0.04691 0.04809 0.04990 0.05217 Eigenvalues --- 0.06263 0.07105 0.07332 0.07432 0.08066 Eigenvalues --- 0.08627 0.08810 0.09393 0.09848 0.10343 Eigenvalues --- 0.11516 0.12490 0.12886 0.14648 0.15623 Eigenvalues --- 0.15649 0.20120 0.22828 0.24897 0.24997 Eigenvalues --- 0.25493 0.28108 0.30306 0.32346 0.32396 Eigenvalues --- 0.35383 0.35445 0.36090 0.36144 0.36485 Eigenvalues --- 0.36738 0.36779 0.36864 0.37088 0.37831 Eigenvalues --- 0.38011 0.41511 0.42156 0.45071 0.46083 Eigenvalues --- 0.48566 1.07435 1.09114 Eigenvectors required to have negative eigenvalues: R13 R16 D50 D11 D29 1 0.58701 0.56195 0.13336 -0.13035 -0.12937 D77 D75 D67 D64 D20 1 0.12716 -0.12712 -0.12620 -0.12056 0.12036 RFO step: Lambda0=1.168970783D-08 Lambda=-2.20945168D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087289 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95337 0.00001 0.00000 0.00006 0.00006 2.95343 R2 2.06651 0.00000 0.00000 -0.00001 -0.00001 2.06651 R3 2.07645 0.00000 0.00000 -0.00002 -0.00002 2.07643 R4 2.87110 0.00000 0.00000 -0.00003 -0.00003 2.87107 R5 2.07645 0.00000 0.00000 -0.00002 -0.00002 2.07644 R6 2.06651 -0.00001 0.00000 -0.00002 -0.00002 2.06649 R7 2.87104 0.00000 0.00000 0.00008 0.00008 2.87112 R8 2.05400 0.00000 0.00000 0.00000 0.00000 2.05401 R9 2.05307 0.00000 0.00000 -0.00002 -0.00002 2.05306 R10 2.05307 0.00000 0.00000 -0.00001 -0.00001 2.05306 R11 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R12 2.64185 0.00000 0.00000 -0.00010 -0.00010 2.64175 R13 4.32807 0.00000 0.00000 0.00067 0.00067 4.32874 R14 2.65430 0.00001 0.00000 0.00003 0.00003 2.65434 R15 2.64193 -0.00001 0.00000 -0.00013 -0.00013 2.64181 R16 4.32635 -0.00001 0.00000 0.00105 0.00105 4.32740 R17 2.78934 0.00000 0.00000 -0.00004 -0.00004 2.78930 R18 2.71080 0.00002 0.00000 0.00006 0.00006 2.71086 R19 2.31045 0.00002 0.00000 0.00006 0.00006 2.31050 R20 2.65943 0.00001 0.00000 -0.00010 -0.00010 2.65933 R21 2.03772 0.00000 0.00000 -0.00001 -0.00001 2.03772 R22 2.78918 -0.00001 0.00000 -0.00005 -0.00005 2.78913 R23 2.03771 0.00000 0.00000 0.00000 0.00000 2.03771 R24 2.71096 0.00002 0.00000 0.00004 0.00004 2.71099 R25 2.31047 0.00001 0.00000 0.00003 0.00003 2.31050 A1 1.94573 0.00000 0.00000 -0.00001 -0.00001 1.94572 A2 1.90349 0.00000 0.00000 0.00001 0.00001 1.90351 A3 1.96942 0.00000 0.00000 -0.00003 -0.00003 1.96940 A4 1.84211 0.00000 0.00000 0.00005 0.00005 1.84216 A5 1.93615 0.00000 0.00000 0.00002 0.00002 1.93616 A6 1.86013 0.00000 0.00000 -0.00004 -0.00004 1.86009 A7 1.90354 0.00000 0.00000 0.00000 0.00000 1.90354 A8 1.94576 0.00000 0.00000 -0.00006 -0.00006 1.94569 A9 1.96934 0.00000 0.00000 0.00008 0.00008 1.96943 A10 1.84204 0.00000 0.00000 -0.00002 -0.00002 1.84201 A11 1.86038 0.00000 0.00000 -0.00004 -0.00004 1.86034 A12 1.93599 0.00000 0.00000 0.00004 0.00004 1.93603 A13 2.02684 0.00000 0.00000 0.00000 0.00000 2.02684 A14 2.08175 0.00000 0.00000 0.00006 0.00006 2.08181 A15 1.73133 0.00000 0.00000 -0.00018 -0.00018 1.73116 A16 2.09093 0.00000 0.00000 -0.00010 -0.00010 2.09082 A17 1.70993 0.00000 0.00000 0.00031 0.00031 1.71024 A18 1.65558 0.00001 0.00000 -0.00003 -0.00003 1.65554 A19 2.09817 0.00000 0.00000 -0.00001 -0.00001 2.09816 A20 2.09065 0.00000 0.00000 0.00003 0.00003 2.09068 A21 2.06964 0.00000 0.00000 0.00004 0.00004 2.06968 A22 2.09068 0.00000 0.00000 0.00000 0.00000 2.09068 A23 2.09820 0.00000 0.00000 0.00001 0.00001 2.09821 A24 2.06958 0.00000 0.00000 0.00009 0.00009 2.06967 A25 2.02683 0.00000 0.00000 0.00011 0.00011 2.02694 A26 2.08146 0.00000 0.00000 -0.00002 -0.00002 2.08144 A27 1.73219 -0.00001 0.00000 -0.00036 -0.00036 1.73183 A28 2.09095 0.00000 0.00000 -0.00013 -0.00013 2.09082 A29 1.70970 0.00001 0.00000 0.00024 0.00024 1.70994 A30 1.65561 0.00001 0.00000 0.00021 0.00021 1.65582 A31 1.87710 -0.00001 0.00000 0.00009 0.00009 1.87719 A32 2.28727 0.00000 0.00000 -0.00003 -0.00003 2.28724 A33 2.11842 0.00001 0.00000 -0.00003 -0.00003 2.11838 A34 1.72516 0.00000 0.00000 0.00003 0.00003 1.72519 A35 1.86669 0.00001 0.00000 0.00005 0.00005 1.86674 A36 1.58410 0.00000 0.00000 -0.00022 -0.00022 1.58389 A37 1.88689 0.00000 0.00000 0.00002 0.00002 1.88691 A38 2.08443 -0.00001 0.00000 -0.00020 -0.00020 2.08423 A39 2.19459 0.00000 0.00000 0.00025 0.00025 2.19484 A40 1.86644 -0.00001 0.00000 -0.00009 -0.00009 1.86635 A41 1.72550 0.00001 0.00000 -0.00007 -0.00007 1.72543 A42 1.58354 0.00001 0.00000 0.00049 0.00049 1.58404 A43 1.88693 0.00001 0.00000 0.00001 0.00001 1.88694 A44 2.19468 0.00000 0.00000 0.00023 0.00023 2.19491 A45 2.08459 -0.00002 0.00000 -0.00046 -0.00046 2.08413 A46 1.87712 -0.00001 0.00000 0.00006 0.00006 1.87718 A47 2.28738 -0.00001 0.00000 -0.00008 -0.00009 2.28729 A48 2.11833 0.00001 0.00000 0.00000 0.00000 2.11832 A49 1.88959 0.00000 0.00000 -0.00008 -0.00008 1.88951 D1 2.02600 0.00000 0.00000 -0.00080 -0.00080 2.02520 D2 -0.00113 0.00000 0.00000 -0.00073 -0.00073 -0.00186 D3 -2.19331 0.00000 0.00000 -0.00080 -0.00080 -2.19411 D4 -0.00118 0.00000 0.00000 -0.00086 -0.00086 -0.00204 D5 -2.02831 0.00000 0.00000 -0.00079 -0.00079 -2.02910 D6 2.06270 0.00000 0.00000 -0.00086 -0.00086 2.06183 D7 -2.06475 0.00001 0.00000 -0.00080 -0.00080 -2.06555 D8 2.19130 0.00001 0.00000 -0.00073 -0.00073 2.19057 D9 -0.00088 0.00000 0.00000 -0.00080 -0.00080 -0.00168 D10 -2.98020 -0.00001 0.00000 0.00023 0.00023 -2.97996 D11 0.59050 0.00000 0.00000 0.00037 0.00037 0.59087 D12 -1.17104 0.00000 0.00000 0.00034 0.00034 -1.17070 D13 -0.78260 0.00000 0.00000 0.00021 0.00021 -0.78239 D14 2.78809 0.00000 0.00000 0.00035 0.00035 2.78844 D15 1.02656 0.00000 0.00000 0.00032 0.00032 1.02688 D16 1.21422 -0.00001 0.00000 0.00026 0.00026 1.21448 D17 -1.49828 0.00000 0.00000 0.00039 0.00039 -1.49788 D18 3.02337 0.00000 0.00000 0.00037 0.00037 3.02374 D19 2.98087 0.00000 0.00000 0.00091 0.00091 2.98179 D20 -0.58915 0.00000 0.00000 0.00078 0.00078 -0.58837 D21 1.17192 0.00000 0.00000 0.00065 0.00065 1.17257 D22 -1.21336 0.00000 0.00000 0.00093 0.00093 -1.21243 D23 1.49980 0.00000 0.00000 0.00080 0.00080 1.50060 D24 -3.02232 0.00000 0.00000 0.00067 0.00067 -3.02164 D25 0.78342 0.00000 0.00000 0.00090 0.00090 0.78433 D26 -2.78659 -0.00001 0.00000 0.00077 0.00077 -2.78582 D27 -1.02553 0.00000 0.00000 0.00064 0.00064 -1.02489 D28 -2.75596 0.00000 0.00000 0.00010 0.00010 -2.75585 D29 0.62317 0.00000 0.00000 -0.00020 -0.00020 0.62297 D30 -0.05866 0.00000 0.00000 -0.00001 -0.00001 -0.05867 D31 -2.96272 -0.00001 0.00000 -0.00031 -0.00031 -2.96304 D32 1.72275 0.00000 0.00000 0.00032 0.00032 1.72307 D33 -1.18131 0.00000 0.00000 0.00001 0.00001 -1.18130 D34 -1.09277 0.00000 0.00000 0.00095 0.00095 -1.09182 D35 0.86395 0.00001 0.00000 0.00091 0.00091 0.86486 D36 2.95771 0.00000 0.00000 0.00053 0.00053 2.95824 D37 3.12673 0.00000 0.00000 0.00092 0.00092 3.12765 D38 -1.19973 0.00001 0.00000 0.00088 0.00088 -1.19885 D39 0.89404 -0.00001 0.00000 0.00049 0.00049 0.89453 D40 1.01429 0.00000 0.00000 0.00097 0.00097 1.01526 D41 2.97101 0.00001 0.00000 0.00093 0.00093 2.97194 D42 -1.21841 -0.00001 0.00000 0.00055 0.00055 -1.21786 D43 0.00000 0.00000 0.00000 -0.00016 -0.00016 -0.00016 D44 -2.90516 0.00000 0.00000 -0.00062 -0.00062 -2.90578 D45 2.90511 0.00000 0.00000 0.00014 0.00014 2.90524 D46 -0.00005 0.00000 0.00000 -0.00032 -0.00032 -0.00037 D47 2.75558 0.00000 0.00000 -0.00025 -0.00025 2.75534 D48 0.05900 0.00001 0.00000 -0.00017 -0.00017 0.05883 D49 -1.72217 -0.00001 0.00000 -0.00055 -0.00055 -1.72272 D50 -0.62349 0.00000 0.00000 0.00021 0.00021 -0.62328 D51 2.96311 0.00000 0.00000 0.00029 0.00029 2.96340 D52 1.18194 -0.00001 0.00000 -0.00009 -0.00009 1.18185 D53 -0.86497 0.00000 0.00000 0.00109 0.00109 -0.86388 D54 1.09165 0.00001 0.00000 0.00113 0.00113 1.09278 D55 -2.95865 0.00001 0.00000 0.00133 0.00133 -2.95731 D56 1.19885 0.00000 0.00000 0.00117 0.00117 1.20002 D57 -3.12771 0.00000 0.00000 0.00122 0.00122 -3.12650 D58 -0.89482 0.00000 0.00000 0.00142 0.00142 -0.89341 D59 -2.97190 0.00000 0.00000 0.00113 0.00113 -2.97078 D60 -1.01528 0.00001 0.00000 0.00117 0.00117 -1.01411 D61 1.21761 0.00001 0.00000 0.00137 0.00137 1.21898 D62 1.87242 0.00002 0.00000 0.00137 0.00137 1.87379 D63 -0.06812 0.00001 0.00000 0.00130 0.00130 -0.06682 D64 -2.73653 0.00002 0.00000 0.00109 0.00109 -2.73544 D65 -1.23868 0.00000 0.00000 0.00063 0.00063 -1.23805 D66 3.10396 -0.00001 0.00000 0.00056 0.00056 3.10452 D67 0.43555 0.00000 0.00000 0.00035 0.00035 0.43589 D68 0.11041 -0.00001 0.00000 -0.00108 -0.00108 0.10933 D69 -3.05812 0.00001 0.00000 -0.00042 -0.00042 -3.05854 D70 0.00051 0.00000 0.00000 -0.00118 -0.00118 -0.00067 D71 -1.84274 -0.00001 0.00000 -0.00107 -0.00107 -1.84381 D72 1.80919 0.00000 0.00000 -0.00048 -0.00048 1.80870 D73 1.84348 0.00000 0.00000 -0.00112 -0.00112 1.84236 D74 0.00023 -0.00001 0.00000 -0.00101 -0.00101 -0.00078 D75 -2.63103 0.00001 0.00000 -0.00043 -0.00043 -2.63146 D76 -1.80907 -0.00001 0.00000 -0.00106 -0.00106 -1.81012 D77 2.63086 -0.00002 0.00000 -0.00095 -0.00095 2.62992 D78 -0.00040 0.00000 0.00000 -0.00036 -0.00036 -0.00076 D79 -1.87267 0.00000 0.00000 0.00048 0.00048 -1.87219 D80 1.23933 -0.00001 0.00000 -0.00059 -0.00059 1.23874 D81 0.06774 0.00000 0.00000 0.00036 0.00036 0.06810 D82 -3.10344 -0.00001 0.00000 -0.00071 -0.00071 -3.10415 D83 2.73671 -0.00001 0.00000 0.00004 0.00004 2.73676 D84 -0.43447 -0.00002 0.00000 -0.00103 -0.00103 -0.43549 D85 -0.11027 0.00000 0.00000 0.00047 0.00047 -0.10980 D86 3.05745 0.00002 0.00000 0.00141 0.00141 3.05887 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004485 0.001800 NO RMS Displacement 0.000873 0.001200 YES Predicted change in Energy=-1.046439D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983656 -0.782110 1.462121 2 6 0 0.983489 0.780776 1.461744 3 1 0 0.020359 -1.182593 1.790024 4 1 0 1.717349 -1.140729 2.197276 5 1 0 1.715598 1.139941 2.198212 6 1 0 0.019496 1.181181 1.787663 7 1 0 1.261836 2.443879 0.012275 8 1 0 2.902780 1.240091 -1.414451 9 1 0 2.900635 -1.243959 -1.414897 10 1 0 1.258314 -2.445524 0.012244 11 6 0 1.390955 1.370235 0.122015 12 6 0 2.336456 0.700729 -0.660331 13 6 0 2.335314 -0.703886 -0.660533 14 6 0 1.388989 -1.372073 0.121998 15 6 0 -1.489787 -1.161177 -0.239064 16 6 0 -0.406943 -0.703677 -1.131715 17 6 0 -0.405902 0.703582 -1.132596 18 6 0 -1.488688 1.163820 -0.241433 19 8 0 -2.075511 0.002167 0.362113 20 1 0 -0.090568 -1.334506 -1.947021 21 1 0 -0.087997 1.332979 -1.948404 22 8 0 -1.880191 -2.286105 0.038489 23 8 0 -1.877876 2.289647 0.034157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562887 0.000000 3 H 1.093548 2.211381 0.000000 4 H 1.098802 2.184431 1.745675 0.000000 5 H 2.184457 1.098802 2.904241 2.280671 0.000000 6 H 2.211356 1.093540 2.363775 2.905469 1.745569 7 H 3.547738 2.223589 4.225275 4.222693 2.585434 8 H 4.005871 3.488144 4.944331 4.485322 3.804046 9 H 3.487886 4.006254 4.309440 3.802449 4.487967 10 H 2.223629 3.547619 2.507595 2.586034 4.224113 11 C 2.567950 1.519330 3.343309 3.273863 2.114005 12 C 2.921247 2.517962 3.862052 3.455456 2.957979 13 C 2.517689 2.921594 3.404909 2.956312 3.457769 14 C 1.519303 2.567901 2.165956 2.113793 3.275295 15 C 3.025829 3.575056 2.529467 4.027641 4.637882 16 C 2.944130 3.295896 2.991406 3.973136 4.358040 17 C 3.297076 2.943972 3.504435 4.358638 3.973091 18 C 3.577880 3.026417 3.451043 4.640789 4.027392 19 O 3.344191 3.342590 2.799154 4.365756 4.363290 20 H 3.616814 4.153034 3.741776 4.525628 5.154423 21 H 4.153760 3.616922 4.507293 5.154141 4.525996 22 O 3.534168 4.430810 2.810286 4.349085 5.415892 23 O 4.434313 3.535831 4.329297 5.419612 4.349483 6 7 8 9 10 6 H 0.000000 7 H 2.507951 0.000000 8 H 4.309331 2.485428 0.000000 9 H 4.943547 4.280494 2.484050 0.000000 10 H 4.223716 4.889405 4.280594 2.485500 0.000000 11 C 2.165877 1.086934 2.159463 3.387513 3.819642 12 C 3.404675 2.155407 1.086430 2.160898 3.393178 13 C 3.861367 3.393148 2.160892 1.086431 2.155426 14 C 3.342014 3.819646 3.387571 2.159521 1.086931 15 C 3.445606 4.542139 5.142204 4.545904 3.043807 16 C 3.501044 3.741743 3.848693 3.363357 2.667537 17 C 2.989478 2.668466 3.363727 3.847830 3.741276 18 C 2.528271 3.044388 4.546073 5.142040 4.542878 19 O 2.794875 4.149968 5.428814 5.428870 4.150662 20 H 4.504293 4.465873 3.984006 3.039515 2.625369 21 H 3.740695 2.626863 3.039487 3.982105 4.464726 22 O 4.323250 5.678535 6.117344 5.104380 3.142661 23 O 2.811317 3.143573 5.104381 6.117212 5.679614 11 12 13 14 15 11 C 0.000000 12 C 1.397954 0.000000 13 C 2.409600 1.404616 0.000000 14 C 2.742309 2.409614 1.397983 0.000000 15 C 3.851896 4.276014 3.875325 2.908985 0.000000 16 C 3.017514 3.117819 2.782442 2.289961 1.476036 17 C 2.290671 2.782727 3.117382 3.017281 2.334638 18 C 2.909820 3.875779 4.276326 3.852774 2.324999 19 O 3.734388 4.582449 4.582542 3.734830 1.434523 20 H 3.713683 3.418801 2.817381 2.543882 2.214717 21 H 2.544666 2.817241 3.417582 3.712864 3.332818 22 O 4.906750 5.214368 4.556591 3.395580 1.222666 23 O 3.396806 4.557145 5.214863 4.907985 3.483310 16 17 18 19 20 16 C 0.000000 17 C 1.407259 0.000000 18 C 2.334591 1.475946 0.000000 19 O 2.348160 2.348135 1.434597 0.000000 20 H 1.078314 2.217323 3.332476 3.325476 0.000000 21 H 2.217358 1.078307 2.214566 3.325623 2.667486 22 O 2.458437 3.533157 3.483333 2.319282 2.837347 23 O 3.533112 2.458378 1.222662 2.319306 4.500446 21 22 23 21 H 0.000000 22 O 4.500830 0.000000 23 O 2.837151 4.575754 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.026431 -0.782352 1.448649 2 6 0 1.024112 0.780532 1.449897 3 1 0 0.070160 -1.184506 1.794575 4 1 0 1.774599 -1.140692 2.169206 5 1 0 1.769737 1.139971 2.172541 6 1 0 0.066008 1.179265 1.794683 7 1 0 1.272288 2.445485 -0.002924 8 1 0 2.887179 1.245424 -1.462148 9 1 0 2.888435 -1.238623 -1.465130 10 1 0 1.275476 -2.443916 -0.007960 11 6 0 1.404965 1.371912 0.103202 12 6 0 2.336184 0.704513 -0.697851 13 6 0 2.336965 -0.700101 -0.699488 14 6 0 1.406761 -1.370395 0.100377 15 6 0 -1.478705 -1.163141 -0.205116 16 6 0 -0.413833 -0.703232 -1.117921 17 6 0 -0.414740 0.704027 -1.117363 18 6 0 -1.480842 1.161856 -0.205093 19 8 0 -2.054371 -0.001222 0.408405 20 1 0 -0.112309 -1.332796 -1.939806 21 1 0 -0.113425 1.334690 -1.938472 22 8 0 -1.862162 -2.288891 0.078716 23 8 0 -1.866209 2.286861 0.079088 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1707622 0.8582686 0.6543978 Standard basis: 6-31G (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, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.6854332373 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 1.16D-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_2_OPT+FRQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000382 0.000009 -0.000408 Ang= -0.06 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(RB3LYP) = -612.490981372 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0057 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 -0.000000944 0.000019621 -0.000004441 2 6 -0.000007521 -0.000007400 -0.000011385 3 1 0.000008694 -0.000005526 -0.000005155 4 1 -0.000002280 -0.000006242 0.000007780 5 1 0.000008860 0.000001225 -0.000004929 6 1 0.000010813 0.000011559 0.000010745 7 1 -0.000013067 0.000000977 -0.000000233 8 1 -0.000011424 0.000000981 -0.000014578 9 1 -0.000009951 -0.000000648 -0.000014778 10 1 -0.000005784 -0.000002670 0.000008482 11 6 0.000000554 0.000003151 0.000011762 12 6 -0.000000992 0.000024352 0.000001782 13 6 0.000003975 -0.000030414 0.000015805 14 6 0.000023348 -0.000010133 -0.000030244 15 6 -0.000077226 -0.000029488 -0.000032132 16 6 0.000033945 0.000008578 0.000040120 17 6 -0.000028661 -0.000012575 -0.000023985 18 6 0.000023590 0.000044686 0.000081094 19 8 0.000016299 -0.000003082 -0.000013592 20 1 0.000007345 0.000003752 -0.000001522 21 1 0.000008238 -0.000013602 -0.000012977 22 8 0.000020884 0.000016948 0.000007813 23 8 -0.000008694 -0.000014052 -0.000015432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081094 RMS 0.000020653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022278 RMS 0.000007399 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02629 0.00140 0.00537 0.01202 0.01363 Eigenvalues --- 0.01818 0.02049 0.02270 0.02335 0.02726 Eigenvalues --- 0.02964 0.03241 0.03401 0.03587 0.03818 Eigenvalues --- 0.04040 0.04776 0.04798 0.05012 0.05206 Eigenvalues --- 0.06296 0.07104 0.07351 0.07440 0.08066 Eigenvalues --- 0.08629 0.08830 0.09311 0.09852 0.10370 Eigenvalues --- 0.11536 0.12542 0.12888 0.14650 0.15624 Eigenvalues --- 0.15651 0.20126 0.22867 0.24893 0.24997 Eigenvalues --- 0.25580 0.28111 0.30350 0.32346 0.32393 Eigenvalues --- 0.35393 0.35445 0.36090 0.36157 0.36499 Eigenvalues --- 0.36738 0.36777 0.36864 0.37089 0.37831 Eigenvalues --- 0.38012 0.41513 0.42148 0.45071 0.46099 Eigenvalues --- 0.48567 1.07388 1.09115 Eigenvectors required to have negative eigenvalues: R13 R16 D50 D11 D29 1 0.58971 0.55960 0.13287 -0.13275 -0.12998 D77 D67 D75 D64 D20 1 0.12819 -0.12453 -0.12324 -0.12202 0.11823 RFO step: Lambda0=1.027698000D-09 Lambda=-1.67822426D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056150 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95343 0.00001 0.00000 -0.00003 -0.00003 2.95340 R2 2.06651 0.00000 0.00000 0.00000 0.00000 2.06651 R3 2.07643 0.00000 0.00000 0.00001 0.00001 2.07645 R4 2.87107 0.00001 0.00000 -0.00001 -0.00001 2.87106 R5 2.07644 0.00000 0.00000 0.00001 0.00001 2.07645 R6 2.06649 0.00000 0.00000 0.00001 0.00001 2.06650 R7 2.87112 -0.00001 0.00000 -0.00007 -0.00007 2.87105 R8 2.05401 0.00000 0.00000 0.00000 0.00000 2.05400 R9 2.05306 0.00000 0.00000 0.00001 0.00001 2.05306 R10 2.05306 0.00000 0.00000 0.00000 0.00000 2.05306 R11 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R12 2.64175 0.00000 0.00000 0.00002 0.00002 2.64178 R13 4.32874 -0.00001 0.00000 -0.00014 -0.00014 4.32860 R14 2.65434 0.00002 0.00000 0.00002 0.00002 2.65436 R15 2.64181 -0.00001 0.00000 0.00004 0.00004 2.64184 R16 4.32740 0.00000 0.00000 -0.00016 -0.00016 4.32724 R17 2.78930 0.00001 0.00000 -0.00001 -0.00001 2.78930 R18 2.71086 0.00000 0.00000 -0.00001 -0.00001 2.71085 R19 2.31050 -0.00002 0.00000 -0.00001 -0.00001 2.31049 R20 2.65933 0.00000 0.00000 0.00004 0.00004 2.65937 R21 2.03772 0.00000 0.00000 0.00000 0.00000 2.03772 R22 2.78913 0.00002 0.00000 0.00001 0.00001 2.78914 R23 2.03771 0.00001 0.00000 0.00000 0.00000 2.03771 R24 2.71099 0.00000 0.00000 -0.00001 -0.00001 2.71099 R25 2.31050 -0.00001 0.00000 0.00000 0.00000 2.31050 A1 1.94572 0.00000 0.00000 0.00003 0.00003 1.94575 A2 1.90351 0.00000 0.00000 0.00002 0.00002 1.90353 A3 1.96940 0.00001 0.00000 0.00004 0.00004 1.96944 A4 1.84216 0.00000 0.00000 -0.00007 -0.00007 1.84209 A5 1.93616 -0.00001 0.00000 -0.00007 -0.00007 1.93609 A6 1.86009 0.00000 0.00000 0.00004 0.00004 1.86013 A7 1.90354 0.00000 0.00000 0.00000 0.00000 1.90354 A8 1.94569 0.00001 0.00000 0.00009 0.00009 1.94578 A9 1.96943 0.00000 0.00000 -0.00003 -0.00003 1.96940 A10 1.84201 0.00000 0.00000 -0.00003 -0.00003 1.84198 A11 1.86034 0.00000 0.00000 -0.00003 -0.00003 1.86030 A12 1.93603 0.00000 0.00000 0.00000 0.00000 1.93603 A13 2.02684 0.00000 0.00000 0.00002 0.00002 2.02686 A14 2.08181 0.00000 0.00000 -0.00005 -0.00005 2.08176 A15 1.73116 0.00001 0.00000 0.00018 0.00018 1.73134 A16 2.09082 0.00000 0.00000 0.00007 0.00007 2.09089 A17 1.71024 0.00000 0.00000 -0.00021 -0.00021 1.71002 A18 1.65554 -0.00001 0.00000 -0.00006 -0.00006 1.65549 A19 2.09816 0.00000 0.00000 -0.00003 -0.00003 2.09813 A20 2.09068 0.00000 0.00000 -0.00001 -0.00001 2.09066 A21 2.06968 0.00000 0.00000 -0.00001 -0.00001 2.06968 A22 2.09068 0.00000 0.00000 -0.00002 -0.00002 2.09067 A23 2.09821 0.00000 0.00000 -0.00005 -0.00005 2.09817 A24 2.06967 0.00000 0.00000 -0.00003 -0.00003 2.06964 A25 2.02694 0.00000 0.00000 -0.00006 -0.00006 2.02688 A26 2.08144 0.00000 0.00000 0.00007 0.00007 2.08151 A27 1.73183 0.00000 0.00000 0.00008 0.00008 1.73191 A28 2.09082 0.00000 0.00000 0.00009 0.00009 2.09091 A29 1.70994 0.00000 0.00000 -0.00012 -0.00012 1.70982 A30 1.65582 0.00000 0.00000 -0.00019 -0.00019 1.65563 A31 1.87719 -0.00001 0.00000 -0.00005 -0.00005 1.87714 A32 2.28724 0.00000 0.00000 0.00002 0.00002 2.28726 A33 2.11838 0.00001 0.00000 0.00002 0.00002 2.11840 A34 1.72519 0.00002 0.00000 0.00000 0.00000 1.72519 A35 1.86674 0.00000 0.00000 -0.00004 -0.00004 1.86670 A36 1.58389 -0.00001 0.00000 0.00020 0.00020 1.58409 A37 1.88691 0.00000 0.00000 0.00000 0.00000 1.88691 A38 2.08423 0.00000 0.00000 0.00010 0.00010 2.08433 A39 2.19484 0.00000 0.00000 -0.00018 -0.00018 2.19466 A40 1.86635 0.00000 0.00000 0.00005 0.00005 1.86640 A41 1.72543 -0.00001 0.00000 -0.00002 -0.00002 1.72541 A42 1.58404 0.00000 0.00000 -0.00019 -0.00019 1.58384 A43 1.88694 0.00001 0.00000 0.00002 0.00002 1.88696 A44 2.19491 -0.00001 0.00000 -0.00017 -0.00017 2.19474 A45 2.08413 0.00001 0.00000 0.00025 0.00025 2.08438 A46 1.87718 -0.00001 0.00000 -0.00005 -0.00005 1.87713 A47 2.28729 0.00001 0.00000 0.00005 0.00005 2.28734 A48 2.11832 0.00001 0.00000 0.00001 0.00001 2.11833 A49 1.88951 0.00002 0.00000 0.00007 0.00007 1.88957 D1 2.02520 0.00000 0.00000 0.00091 0.00091 2.02612 D2 -0.00186 0.00000 0.00000 0.00090 0.00090 -0.00096 D3 -2.19411 0.00000 0.00000 0.00086 0.00086 -2.19326 D4 -0.00204 0.00001 0.00000 0.00097 0.00097 -0.00107 D5 -2.02910 0.00001 0.00000 0.00095 0.00095 -2.02815 D6 2.06183 0.00001 0.00000 0.00091 0.00091 2.06274 D7 -2.06555 0.00000 0.00000 0.00087 0.00087 -2.06468 D8 2.19057 0.00000 0.00000 0.00086 0.00086 2.19143 D9 -0.00168 0.00000 0.00000 0.00081 0.00081 -0.00087 D10 -2.97996 0.00000 0.00000 -0.00032 -0.00032 -2.98028 D11 0.59087 0.00000 0.00000 -0.00058 -0.00058 0.59028 D12 -1.17070 0.00000 0.00000 -0.00043 -0.00043 -1.17113 D13 -0.78239 0.00000 0.00000 -0.00031 -0.00031 -0.78269 D14 2.78844 0.00000 0.00000 -0.00057 -0.00057 2.78787 D15 1.02688 0.00001 0.00000 -0.00042 -0.00042 1.02646 D16 1.21448 0.00000 0.00000 -0.00040 -0.00040 1.21408 D17 -1.49788 -0.00001 0.00000 -0.00066 -0.00066 -1.49854 D18 3.02374 0.00000 0.00000 -0.00051 -0.00051 3.02323 D19 2.98179 0.00000 0.00000 -0.00071 -0.00071 2.98107 D20 -0.58837 0.00000 0.00000 -0.00060 -0.00060 -0.58896 D21 1.17257 0.00000 0.00000 -0.00057 -0.00057 1.17200 D22 -1.21243 0.00000 0.00000 -0.00075 -0.00075 -1.21318 D23 1.50060 0.00000 0.00000 -0.00063 -0.00063 1.49997 D24 -3.02164 0.00000 0.00000 -0.00061 -0.00061 -3.02225 D25 0.78433 -0.00001 0.00000 -0.00081 -0.00081 0.78352 D26 -2.78582 0.00000 0.00000 -0.00069 -0.00069 -2.78652 D27 -1.02489 -0.00001 0.00000 -0.00067 -0.00067 -1.02555 D28 -2.75585 -0.00001 0.00000 -0.00021 -0.00021 -2.75607 D29 0.62297 0.00000 0.00000 0.00002 0.00002 0.62298 D30 -0.05867 0.00000 0.00000 -0.00011 -0.00011 -0.05878 D31 -2.96304 0.00000 0.00000 0.00012 0.00012 -2.96292 D32 1.72307 -0.00001 0.00000 -0.00037 -0.00037 1.72269 D33 -1.18130 -0.00001 0.00000 -0.00015 -0.00015 -1.18144 D34 -1.09182 0.00000 0.00000 -0.00050 -0.00050 -1.09232 D35 0.86486 0.00001 0.00000 -0.00047 -0.00047 0.86439 D36 2.95824 0.00001 0.00000 -0.00025 -0.00025 2.95799 D37 3.12765 0.00000 0.00000 -0.00051 -0.00051 3.12714 D38 -1.19885 0.00000 0.00000 -0.00048 -0.00048 -1.19933 D39 0.89453 0.00001 0.00000 -0.00026 -0.00026 0.89427 D40 1.01526 0.00000 0.00000 -0.00053 -0.00053 1.01473 D41 2.97194 0.00001 0.00000 -0.00050 -0.00050 2.97144 D42 -1.21786 0.00001 0.00000 -0.00028 -0.00028 -1.21814 D43 -0.00016 0.00000 0.00000 0.00009 0.00009 -0.00008 D44 -2.90578 0.00001 0.00000 0.00051 0.00051 -2.90527 D45 2.90524 0.00000 0.00000 -0.00014 -0.00014 2.90510 D46 -0.00037 0.00000 0.00000 0.00028 0.00028 -0.00009 D47 2.75534 0.00001 0.00000 0.00044 0.00044 2.75577 D48 0.05883 0.00001 0.00000 0.00020 0.00020 0.05903 D49 -1.72272 0.00000 0.00000 0.00043 0.00043 -1.72229 D50 -0.62328 0.00000 0.00000 0.00001 0.00001 -0.62327 D51 2.96340 0.00000 0.00000 -0.00022 -0.00022 2.96318 D52 1.18185 0.00000 0.00000 0.00001 0.00001 1.18186 D53 -0.86388 -0.00001 0.00000 -0.00061 -0.00061 -0.86449 D54 1.09278 0.00000 0.00000 -0.00062 -0.00062 1.09216 D55 -2.95731 -0.00001 0.00000 -0.00075 -0.00075 -2.95806 D56 1.20002 -0.00001 0.00000 -0.00068 -0.00068 1.19934 D57 -3.12650 0.00000 0.00000 -0.00069 -0.00070 -3.12719 D58 -0.89341 -0.00001 0.00000 -0.00082 -0.00082 -0.89423 D59 -2.97078 -0.00001 0.00000 -0.00065 -0.00065 -2.97142 D60 -1.01411 0.00000 0.00000 -0.00066 -0.00066 -1.01477 D61 1.21898 0.00000 0.00000 -0.00079 -0.00079 1.21819 D62 1.87379 -0.00001 0.00000 -0.00066 -0.00066 1.87313 D63 -0.06682 -0.00002 0.00000 -0.00061 -0.00061 -0.06743 D64 -2.73544 -0.00001 0.00000 -0.00041 -0.00041 -2.73585 D65 -1.23805 0.00001 0.00000 -0.00026 -0.00026 -1.23832 D66 3.10452 0.00000 0.00000 -0.00021 -0.00021 3.10430 D67 0.43589 0.00001 0.00000 -0.00001 -0.00001 0.43588 D68 0.10933 0.00001 0.00000 0.00034 0.00034 0.10967 D69 -3.05854 -0.00001 0.00000 -0.00001 -0.00001 -3.05855 D70 -0.00067 -0.00001 0.00000 0.00067 0.00067 0.00000 D71 -1.84381 0.00000 0.00000 0.00066 0.00066 -1.84315 D72 1.80870 -0.00001 0.00000 0.00037 0.00037 1.80907 D73 1.84236 0.00001 0.00000 0.00064 0.00064 1.84300 D74 -0.00078 0.00002 0.00000 0.00063 0.00063 -0.00015 D75 -2.63146 0.00001 0.00000 0.00034 0.00034 -2.63111 D76 -1.81012 0.00000 0.00000 0.00052 0.00052 -1.80960 D77 2.62992 0.00001 0.00000 0.00052 0.00052 2.63043 D78 -0.00076 0.00000 0.00000 0.00023 0.00023 -0.00053 D79 -1.87219 -0.00002 0.00000 -0.00048 -0.00048 -1.87267 D80 1.23874 0.00001 0.00000 0.00003 0.00003 1.23878 D81 0.06810 -0.00002 0.00000 -0.00043 -0.00043 0.06767 D82 -3.10415 0.00001 0.00000 0.00008 0.00008 -3.10406 D83 2.73676 -0.00001 0.00000 -0.00030 -0.00030 2.73645 D84 -0.43549 0.00001 0.00000 0.00021 0.00021 -0.43528 D85 -0.10980 0.00001 0.00000 0.00004 0.00004 -0.10976 D86 3.05887 -0.00002 0.00000 -0.00042 -0.00042 3.05845 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002590 0.001800 NO RMS Displacement 0.000562 0.001200 YES Predicted change in Energy=-8.339507D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983336 -0.781705 1.462259 2 6 0 0.983934 0.781168 1.461833 3 1 0 0.019729 -1.181735 1.789811 4 1 0 1.716538 -1.140685 2.197737 5 1 0 1.716619 1.140001 2.197897 6 1 0 0.020339 1.182149 1.788235 7 1 0 1.261767 2.443924 0.011898 8 1 0 2.902375 1.239779 -1.415006 9 1 0 2.900279 -1.244253 -1.414782 10 1 0 1.257908 -2.445409 0.012763 11 6 0 1.391039 1.370328 0.121904 12 6 0 2.336378 0.700620 -0.660490 13 6 0 2.335226 -0.704004 -0.660341 14 6 0 1.388819 -1.371966 0.122316 15 6 0 -1.489783 -1.161651 -0.239821 16 6 0 -0.406684 -0.703681 -1.131914 17 6 0 -0.405920 0.703598 -1.132386 18 6 0 -1.488572 1.163395 -0.240828 19 8 0 -2.075373 0.001391 0.362057 20 1 0 -0.089922 -1.334055 -1.947425 21 1 0 -0.088061 1.333144 -1.948099 22 8 0 -1.880218 -2.286713 0.037118 23 8 0 -1.877989 2.289049 0.035149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562873 0.000000 3 H 1.093550 2.211390 0.000000 4 H 1.098809 2.184441 1.745637 0.000000 5 H 2.184450 1.098808 2.904552 2.280686 0.000000 6 H 2.211413 1.093545 2.363884 2.905227 1.745556 7 H 3.547640 2.223569 4.224811 4.223047 2.585671 8 H 4.005965 3.488114 4.944110 4.486059 3.803819 9 H 3.487978 4.006198 4.309396 3.802928 4.487445 10 H 2.223587 3.547628 2.507560 2.585876 4.223789 11 C 2.567882 1.519294 3.342967 3.274174 2.113953 12 C 2.921313 2.517905 3.861877 3.456019 2.957622 13 C 2.517752 2.921531 3.404848 2.956699 3.457246 14 C 1.519300 2.567922 2.165903 2.113826 3.274975 15 C 3.026178 3.576234 2.529513 4.027731 4.639082 16 C 2.944143 3.296379 2.991127 3.973112 4.358351 17 C 3.296716 2.944092 3.503554 4.358431 3.973210 18 C 3.576904 3.026291 3.449362 4.639840 4.027552 19 O 3.343558 3.343189 2.797806 4.364933 4.364166 20 H 3.617031 4.153356 3.741945 4.525821 5.154438 21 H 4.153434 3.616833 4.506462 5.154062 4.525865 22 O 3.534970 4.432276 2.811175 4.349517 5.417432 23 O 4.433210 3.535496 4.327414 5.418531 4.349597 6 7 8 9 10 6 H 0.000000 7 H 2.507707 0.000000 8 H 4.309316 2.485481 0.000000 9 H 4.943764 4.280512 2.484033 0.000000 10 H 4.224104 4.889334 4.280585 2.485567 0.000000 11 C 2.165846 1.086932 2.159461 3.387513 3.819618 12 C 3.404726 2.155458 1.086434 2.160897 3.393209 13 C 3.861580 3.393179 2.160895 1.086433 2.155499 14 C 3.342384 3.819600 3.387539 2.159512 1.086932 15 C 3.447736 4.542528 5.141885 4.545328 3.043294 16 C 3.502282 3.741584 3.847993 3.362772 2.667352 17 C 2.990106 2.668201 3.363358 3.847704 3.741114 18 C 2.528688 3.044338 4.545872 5.141688 4.542128 19 O 2.796459 4.150311 5.428585 5.428250 4.149650 20 H 4.505396 4.465326 3.982705 3.038598 2.625660 21 H 3.740955 2.626300 3.039016 3.982158 4.464759 22 O 4.325683 5.679052 6.117026 5.103713 3.142230 23 O 2.811083 3.143659 5.104488 6.117056 5.678859 11 12 13 14 15 11 C 0.000000 12 C 1.397967 0.000000 13 C 2.409615 1.404625 0.000000 14 C 2.742295 2.409619 1.398002 0.000000 15 C 3.852389 4.276040 3.875173 2.908904 0.000000 16 C 3.017512 3.117481 2.782166 2.289875 1.476032 17 C 2.290596 2.782604 3.117378 3.017173 2.334649 18 C 2.909735 3.875631 4.276050 3.852182 2.325047 19 O 3.734658 4.582364 4.582167 3.734195 1.434518 20 H 3.713362 3.418046 2.816894 2.544001 2.214778 21 H 2.544412 2.817077 3.417691 3.712871 3.332723 22 O 4.907368 5.214451 4.556466 3.395677 1.222661 23 O 3.396781 4.557181 5.214714 4.907409 3.483338 16 17 18 19 20 16 C 0.000000 17 C 1.407280 0.000000 18 C 2.334628 1.475949 0.000000 19 O 2.348106 2.348090 1.434593 0.000000 20 H 1.078316 2.217245 3.332559 3.325528 0.000000 21 H 2.217281 1.078309 2.214728 3.325627 2.667200 22 O 2.458441 3.533166 3.483373 2.319287 2.837450 23 O 3.533158 2.458410 1.222663 2.319312 4.500518 21 22 23 21 H 0.000000 22 O 4.500698 0.000000 23 O 2.837405 4.575763 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025724 -0.781520 1.449222 2 6 0 1.025128 0.781352 1.449434 3 1 0 0.068914 -1.182420 1.795121 4 1 0 1.773239 -1.140233 2.170282 5 1 0 1.771592 1.140452 2.171387 6 1 0 0.067699 1.181464 1.794515 7 1 0 1.273699 2.444901 -0.004897 8 1 0 2.887411 1.242586 -1.463658 9 1 0 2.887206 -1.241446 -1.464425 10 1 0 1.273568 -2.444433 -0.005987 11 6 0 1.405882 1.371361 0.102151 12 6 0 2.336472 0.702692 -0.698597 13 6 0 2.336389 -0.701933 -0.699008 14 6 0 1.405752 -1.370934 0.101468 15 6 0 -1.479454 -1.162682 -0.205029 16 6 0 -0.414100 -0.703524 -1.117643 17 6 0 -0.414413 0.703755 -1.117545 18 6 0 -1.480028 1.162364 -0.205094 19 8 0 -2.054217 -0.000330 0.408508 20 1 0 -0.112638 -1.333329 -1.939369 21 1 0 -0.112815 1.333871 -1.938972 22 8 0 -1.863624 -2.288154 0.078918 23 8 0 -1.864907 2.287609 0.078805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1707321 0.8582840 0.6544145 Standard basis: 6-31G (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, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.6879679662 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 1.16D-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_2_OPT+FRQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000232 -0.000020 0.000267 Ang= 0.04 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(RB3LYP) = -612.490981488 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0057 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 -0.000008808 0.000002270 0.000002981 2 6 -0.000002392 -0.000000942 -0.000000704 3 1 0.000006232 -0.000000388 -0.000001269 4 1 -0.000001167 -0.000001139 0.000002164 5 1 0.000008621 -0.000000807 -0.000004728 6 1 0.000005600 0.000001380 0.000004120 7 1 -0.000001291 0.000002524 0.000001225 8 1 -0.000002898 -0.000000947 -0.000006830 9 1 -0.000001459 0.000000006 -0.000006869 10 1 0.000003810 -0.000002431 0.000004410 11 6 0.000004943 0.000001687 -0.000011463 12 6 -0.000007183 0.000024350 0.000003695 13 6 -0.000008685 -0.000028154 0.000008300 14 6 0.000020850 0.000001198 -0.000033186 15 6 -0.000024064 -0.000022361 0.000001001 16 6 0.000011100 0.000025425 0.000022109 17 6 0.000007889 -0.000026210 -0.000003406 18 6 -0.000016449 0.000031305 0.000016505 19 8 -0.000002725 -0.000000653 0.000000292 20 1 -0.000002930 -0.000004126 0.000002501 21 1 -0.000007243 0.000001204 -0.000003206 22 8 0.000008014 0.000012988 0.000001037 23 8 0.000010233 -0.000016179 0.000001321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033186 RMS 0.000011464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019879 RMS 0.000004107 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02656 0.00162 0.00470 0.00994 0.01405 Eigenvalues --- 0.01879 0.02060 0.02253 0.02336 0.02719 Eigenvalues --- 0.03012 0.03247 0.03391 0.03587 0.03819 Eigenvalues --- 0.04040 0.04740 0.04826 0.05023 0.05207 Eigenvalues --- 0.06240 0.07103 0.07304 0.07434 0.08068 Eigenvalues --- 0.08631 0.08846 0.09229 0.09855 0.10362 Eigenvalues --- 0.11536 0.12538 0.12886 0.14649 0.15622 Eigenvalues --- 0.15649 0.20119 0.22916 0.24896 0.24998 Eigenvalues --- 0.25691 0.28109 0.30400 0.32342 0.32374 Eigenvalues --- 0.35396 0.35445 0.36090 0.36165 0.36503 Eigenvalues --- 0.36738 0.36776 0.36864 0.37085 0.37831 Eigenvalues --- 0.38012 0.41509 0.42139 0.45071 0.46155 Eigenvalues --- 0.48586 1.07379 1.09114 Eigenvectors required to have negative eigenvalues: R13 R16 D67 D50 D11 1 0.58533 0.56021 -0.13773 0.13226 -0.13213 D77 D29 D64 D75 D83 1 0.12950 -0.12774 -0.12739 -0.12383 0.12309 RFO step: Lambda0=3.299049575D-11 Lambda=-3.55306910D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018557 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95340 0.00000 0.00000 0.00000 0.00000 2.95340 R2 2.06651 0.00000 0.00000 -0.00001 -0.00001 2.06650 R3 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 R4 2.87106 0.00001 0.00000 0.00002 0.00002 2.87108 R5 2.07645 0.00000 0.00000 0.00001 0.00001 2.07645 R6 2.06650 0.00000 0.00000 0.00000 0.00000 2.06650 R7 2.87105 0.00000 0.00000 0.00002 0.00002 2.87107 R8 2.05400 0.00000 0.00000 0.00000 0.00000 2.05401 R9 2.05306 0.00000 0.00000 0.00000 0.00000 2.05307 R10 2.05306 0.00000 0.00000 0.00001 0.00001 2.05307 R11 2.05400 0.00000 0.00000 0.00000 0.00000 2.05401 R12 2.64178 -0.00001 0.00000 -0.00001 -0.00001 2.64176 R13 4.32860 0.00000 0.00000 -0.00039 -0.00039 4.32821 R14 2.65436 0.00002 0.00000 0.00005 0.00005 2.65440 R15 2.64184 -0.00002 0.00000 -0.00003 -0.00003 2.64181 R16 4.32724 0.00000 0.00000 0.00039 0.00039 4.32763 R17 2.78930 0.00001 0.00000 0.00001 0.00001 2.78930 R18 2.71085 0.00000 0.00000 0.00003 0.00003 2.71087 R19 2.31049 -0.00002 0.00000 -0.00001 -0.00001 2.31048 R20 2.65937 -0.00001 0.00000 -0.00004 -0.00004 2.65933 R21 2.03772 0.00000 0.00000 0.00000 0.00000 2.03773 R22 2.78914 0.00001 0.00000 0.00006 0.00006 2.78920 R23 2.03771 0.00000 0.00000 0.00001 0.00001 2.03772 R24 2.71099 0.00000 0.00000 0.00000 0.00000 2.71099 R25 2.31050 -0.00002 0.00000 -0.00002 -0.00002 2.31048 A1 1.94575 0.00000 0.00000 0.00001 0.00001 1.94576 A2 1.90353 0.00000 0.00000 0.00000 0.00000 1.90353 A3 1.96944 0.00000 0.00000 -0.00001 -0.00001 1.96943 A4 1.84209 0.00000 0.00000 -0.00003 -0.00003 1.84206 A5 1.93609 0.00000 0.00000 -0.00004 -0.00004 1.93605 A6 1.86013 0.00000 0.00000 0.00007 0.00007 1.86019 A7 1.90354 0.00000 0.00000 -0.00001 -0.00001 1.90353 A8 1.94578 0.00000 0.00000 0.00000 0.00000 1.94579 A9 1.96940 0.00000 0.00000 0.00002 0.00002 1.96942 A10 1.84198 0.00000 0.00000 0.00002 0.00002 1.84200 A11 1.86030 0.00000 0.00000 -0.00005 -0.00005 1.86025 A12 1.93603 0.00000 0.00000 0.00002 0.00002 1.93605 A13 2.02686 0.00000 0.00000 -0.00002 -0.00002 2.02684 A14 2.08176 0.00000 0.00000 -0.00006 -0.00006 2.08170 A15 1.73134 0.00000 0.00000 0.00014 0.00014 1.73148 A16 2.09089 0.00000 0.00000 0.00002 0.00002 2.09091 A17 1.71002 0.00000 0.00000 -0.00003 -0.00003 1.71000 A18 1.65549 0.00000 0.00000 0.00004 0.00004 1.65552 A19 2.09813 0.00000 0.00000 0.00002 0.00002 2.09815 A20 2.09066 0.00000 0.00000 -0.00001 -0.00001 2.09065 A21 2.06968 0.00000 0.00000 -0.00001 -0.00001 2.06967 A22 2.09067 0.00000 0.00000 -0.00003 -0.00003 2.09064 A23 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A24 2.06964 0.00000 0.00000 0.00002 0.00002 2.06966 A25 2.02688 0.00000 0.00000 -0.00003 -0.00003 2.02685 A26 2.08151 0.00000 0.00000 0.00009 0.00009 2.08160 A27 1.73191 -0.00001 0.00000 -0.00022 -0.00022 1.73168 A28 2.09091 0.00000 0.00000 0.00002 0.00002 2.09092 A29 1.70982 0.00000 0.00000 0.00009 0.00009 1.70991 A30 1.65563 0.00000 0.00000 -0.00005 -0.00005 1.65558 A31 1.87714 0.00000 0.00000 0.00000 0.00000 1.87713 A32 2.28726 0.00000 0.00000 0.00001 0.00001 2.28727 A33 2.11840 0.00000 0.00000 0.00000 0.00000 2.11840 A34 1.72519 0.00001 0.00000 0.00014 0.00014 1.72532 A35 1.86670 0.00000 0.00000 -0.00007 -0.00007 1.86663 A36 1.58409 -0.00001 0.00000 -0.00007 -0.00007 1.58402 A37 1.88691 0.00000 0.00000 0.00001 0.00001 1.88692 A38 2.08433 0.00000 0.00000 -0.00002 -0.00002 2.08431 A39 2.19466 0.00000 0.00000 0.00002 0.00002 2.19468 A40 1.86640 0.00000 0.00000 0.00009 0.00009 1.86649 A41 1.72541 0.00000 0.00000 0.00001 0.00001 1.72543 A42 1.58384 0.00000 0.00000 -0.00002 -0.00002 1.58382 A43 1.88696 0.00000 0.00000 0.00001 0.00001 1.88697 A44 2.19474 0.00000 0.00000 -0.00003 -0.00003 2.19471 A45 2.08438 0.00000 0.00000 -0.00001 -0.00001 2.08437 A46 1.87713 0.00000 0.00000 -0.00001 -0.00001 1.87712 A47 2.28734 0.00000 0.00000 0.00000 0.00000 2.28734 A48 2.11833 0.00000 0.00000 0.00002 0.00002 2.11835 A49 1.88957 0.00000 0.00000 0.00001 0.00001 1.88958 D1 2.02612 0.00000 0.00000 0.00067 0.00067 2.02678 D2 -0.00096 0.00000 0.00000 0.00065 0.00065 -0.00031 D3 -2.19326 0.00000 0.00000 0.00061 0.00061 -2.19265 D4 -0.00107 0.00000 0.00000 0.00070 0.00070 -0.00037 D5 -2.02815 0.00000 0.00000 0.00068 0.00068 -2.02747 D6 2.06274 0.00000 0.00000 0.00064 0.00064 2.06338 D7 -2.06468 0.00000 0.00000 0.00062 0.00062 -2.06406 D8 2.19143 0.00000 0.00000 0.00061 0.00061 2.19203 D9 -0.00087 0.00000 0.00000 0.00056 0.00056 -0.00031 D10 -2.98028 0.00000 0.00000 -0.00027 -0.00027 -2.98055 D11 0.59028 0.00000 0.00000 -0.00047 -0.00047 0.58982 D12 -1.17113 0.00000 0.00000 -0.00030 -0.00030 -1.17143 D13 -0.78269 0.00000 0.00000 -0.00029 -0.00029 -0.78299 D14 2.78787 0.00000 0.00000 -0.00048 -0.00048 2.78739 D15 1.02646 0.00000 0.00000 -0.00032 -0.00032 1.02614 D16 1.21408 0.00000 0.00000 -0.00031 -0.00031 1.21377 D17 -1.49854 0.00000 0.00000 -0.00050 -0.00050 -1.49905 D18 3.02323 0.00000 0.00000 -0.00034 -0.00034 3.02290 D19 2.98107 0.00000 0.00000 -0.00024 -0.00024 2.98083 D20 -0.58896 0.00000 0.00000 -0.00039 -0.00039 -0.58936 D21 1.17200 0.00000 0.00000 -0.00028 -0.00028 1.17172 D22 -1.21318 0.00000 0.00000 -0.00028 -0.00028 -1.21346 D23 1.49997 0.00000 0.00000 -0.00043 -0.00043 1.49954 D24 -3.02225 0.00000 0.00000 -0.00032 -0.00032 -3.02257 D25 0.78352 0.00000 0.00000 -0.00028 -0.00028 0.78325 D26 -2.78652 0.00000 0.00000 -0.00043 -0.00043 -2.78694 D27 -1.02555 0.00000 0.00000 -0.00032 -0.00032 -1.02587 D28 -2.75607 0.00000 0.00000 0.00003 0.00003 -2.75604 D29 0.62298 0.00000 0.00000 0.00005 0.00005 0.62304 D30 -0.05878 0.00000 0.00000 -0.00014 -0.00014 -0.05892 D31 -2.96292 0.00000 0.00000 -0.00011 -0.00011 -2.96303 D32 1.72269 0.00000 0.00000 -0.00014 -0.00014 1.72255 D33 -1.18144 0.00000 0.00000 -0.00012 -0.00012 -1.18156 D34 -1.09232 0.00000 0.00000 0.00005 0.00005 -1.09227 D35 0.86439 0.00000 0.00000 0.00009 0.00009 0.86448 D36 2.95799 0.00000 0.00000 0.00007 0.00007 2.95806 D37 3.12714 0.00000 0.00000 0.00004 0.00004 3.12718 D38 -1.19933 0.00000 0.00000 0.00008 0.00008 -1.19925 D39 0.89427 0.00000 0.00000 0.00006 0.00006 0.89433 D40 1.01473 0.00000 0.00000 0.00002 0.00002 1.01475 D41 2.97144 0.00000 0.00000 0.00006 0.00006 2.97150 D42 -1.21814 0.00000 0.00000 0.00004 0.00004 -1.21810 D43 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00005 D44 -2.90527 0.00000 0.00000 0.00008 0.00008 -2.90519 D45 2.90510 0.00000 0.00000 0.00001 0.00001 2.90511 D46 -0.00009 0.00000 0.00000 0.00006 0.00006 -0.00003 D47 2.75577 0.00000 0.00000 0.00019 0.00019 2.75596 D48 0.05903 0.00000 0.00000 0.00000 0.00000 0.05903 D49 -1.72229 0.00000 0.00000 -0.00008 -0.00008 -1.72237 D50 -0.62327 0.00000 0.00000 0.00014 0.00014 -0.62313 D51 2.96318 0.00000 0.00000 -0.00006 -0.00006 2.96313 D52 1.18186 -0.00001 0.00000 -0.00013 -0.00013 1.18172 D53 -0.86449 0.00000 0.00000 0.00002 0.00002 -0.86447 D54 1.09216 0.00000 0.00000 0.00007 0.00007 1.09223 D55 -2.95806 0.00000 0.00000 0.00004 0.00004 -2.95802 D56 1.19934 0.00000 0.00000 -0.00004 -0.00004 1.19930 D57 -3.12719 0.00000 0.00000 0.00000 0.00000 -3.12719 D58 -0.89423 0.00000 0.00000 -0.00002 -0.00002 -0.89425 D59 -2.97142 0.00000 0.00000 -0.00002 -0.00002 -2.97144 D60 -1.01477 0.00000 0.00000 0.00003 0.00003 -1.01474 D61 1.21819 0.00000 0.00000 0.00000 0.00000 1.21819 D62 1.87313 0.00000 0.00000 0.00001 0.00001 1.87314 D63 -0.06743 0.00000 0.00000 0.00003 0.00003 -0.06741 D64 -2.73585 0.00000 0.00000 0.00000 0.00000 -2.73585 D65 -1.23832 0.00000 0.00000 0.00003 0.00003 -1.23828 D66 3.10430 0.00000 0.00000 0.00005 0.00005 3.10436 D67 0.43588 0.00000 0.00000 0.00003 0.00003 0.43591 D68 0.10967 0.00000 0.00000 -0.00011 -0.00011 0.10956 D69 -3.05855 0.00000 0.00000 -0.00014 -0.00014 -3.05868 D70 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D71 -1.84315 0.00000 0.00000 -0.00006 -0.00006 -1.84321 D72 1.80907 0.00000 0.00000 0.00002 0.00002 1.80909 D73 1.84300 0.00001 0.00000 0.00012 0.00012 1.84313 D74 -0.00015 0.00001 0.00000 0.00007 0.00007 -0.00008 D75 -2.63111 0.00001 0.00000 0.00015 0.00015 -2.63096 D76 -1.80960 0.00000 0.00000 0.00014 0.00014 -1.80946 D77 2.63043 0.00000 0.00000 0.00008 0.00008 2.63051 D78 -0.00053 0.00000 0.00000 0.00016 0.00016 -0.00037 D79 -1.87267 -0.00001 0.00000 -0.00025 -0.00025 -1.87292 D80 1.23878 0.00000 0.00000 -0.00019 -0.00019 1.23858 D81 0.06767 0.00000 0.00000 -0.00014 -0.00014 0.06753 D82 -3.10406 0.00000 0.00000 -0.00009 -0.00009 -3.10415 D83 2.73645 0.00000 0.00000 -0.00022 -0.00022 2.73623 D84 -0.43528 0.00000 0.00000 -0.00017 -0.00017 -0.43545 D85 -0.10976 0.00000 0.00000 0.00016 0.00016 -0.10961 D86 3.05845 0.00000 0.00000 0.00011 0.00011 3.05856 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000835 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-1.774880D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5629 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0988 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5193 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0988 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0935 -DE/DX = 0.0 ! ! R7 R(2,11) 1.5193 -DE/DX = 0.0 ! ! R8 R(7,11) 1.0869 -DE/DX = 0.0 ! ! R9 R(8,12) 1.0864 -DE/DX = 0.0 ! ! R10 R(9,13) 1.0864 -DE/DX = 0.0 ! ! R11 R(10,14) 1.0869 -DE/DX = 0.0 ! ! R12 R(11,12) 1.398 -DE/DX = 0.0 ! ! R13 R(11,17) 2.2906 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4046 -DE/DX = 0.0 ! ! R15 R(13,14) 1.398 -DE/DX = 0.0 ! ! R16 R(14,16) 2.2899 -DE/DX = 0.0 ! ! R17 R(15,16) 1.476 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4345 -DE/DX = 0.0 ! ! R19 R(15,22) 1.2227 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4073 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0783 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4759 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0783 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4346 -DE/DX = 0.0 ! ! R25 R(18,23) 1.2227 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.4831 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0642 -DE/DX = 0.0 ! ! A3 A(2,1,14) 112.8404 -DE/DX = 0.0 ! ! A4 A(3,1,4) 105.5443 -DE/DX = 0.0 ! ! A5 A(3,1,14) 110.9299 -DE/DX = 0.0 ! ! A6 A(4,1,14) 106.5775 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.0649 -DE/DX = 0.0 ! ! A8 A(1,2,6) 111.4852 -DE/DX = 0.0 ! ! A9 A(1,2,11) 112.8381 -DE/DX = 0.0 ! ! A10 A(5,2,6) 105.5377 -DE/DX = 0.0 ! ! A11 A(5,2,11) 106.5875 -DE/DX = 0.0 ! ! A12 A(6,2,11) 110.9262 -DE/DX = 0.0 ! ! A13 A(2,11,7) 116.1306 -DE/DX = 0.0 ! ! A14 A(2,11,12) 119.2761 -DE/DX = 0.0 ! ! A15 A(2,11,17) 99.1983 -DE/DX = 0.0 ! ! A16 A(7,11,12) 119.7993 -DE/DX = 0.0 ! ! A17 A(7,11,17) 97.9772 -DE/DX = 0.0 ! ! A18 A(12,11,17) 94.8524 -DE/DX = 0.0 ! ! A19 A(8,12,11) 120.2141 -DE/DX = 0.0 ! ! A20 A(8,12,13) 119.7862 -DE/DX = 0.0 ! ! A21 A(11,12,13) 118.5838 -DE/DX = 0.0 ! ! A22 A(9,13,12) 119.7864 -DE/DX = 0.0 ! ! A23 A(9,13,14) 120.2161 -DE/DX = 0.0 ! ! A24 A(12,13,14) 118.5817 -DE/DX = 0.0 ! ! A25 A(1,14,10) 116.1317 -DE/DX = 0.0 ! ! A26 A(1,14,13) 119.2615 -DE/DX = 0.0 ! ! A27 A(1,14,16) 99.231 -DE/DX = 0.0 ! ! A28 A(10,14,13) 119.8002 -DE/DX = 0.0 ! ! A29 A(10,14,16) 97.9655 -DE/DX = 0.0 ! ! A30 A(13,14,16) 94.8607 -DE/DX = 0.0 ! ! A31 A(16,15,19) 107.552 -DE/DX = 0.0 ! ! A32 A(16,15,22) 131.0505 -DE/DX = 0.0 ! ! A33 A(19,15,22) 121.3756 -DE/DX = 0.0 ! ! A34 A(14,16,15) 98.846 -DE/DX = 0.0 ! ! A35 A(14,16,17) 106.9538 -DE/DX = 0.0 ! ! A36 A(14,16,20) 90.7616 -DE/DX = 0.0 ! ! A37 A(15,16,17) 108.1118 -DE/DX = 0.0 ! ! A38 A(15,16,20) 119.4234 -DE/DX = 0.0 ! ! A39 A(17,16,20) 125.745 -DE/DX = 0.0 ! ! A40 A(11,17,16) 106.9367 -DE/DX = 0.0 ! ! A41 A(11,17,18) 98.8589 -DE/DX = 0.0 ! ! A42 A(11,17,21) 90.7475 -DE/DX = 0.0 ! ! A43 A(16,17,18) 108.115 -DE/DX = 0.0 ! ! A44 A(16,17,21) 125.7493 -DE/DX = 0.0 ! ! A45 A(18,17,21) 119.4263 -DE/DX = 0.0 ! ! A46 A(17,18,19) 107.5514 -DE/DX = 0.0 ! ! A47 A(17,18,23) 131.055 -DE/DX = 0.0 ! ! A48 A(19,18,23) 121.3716 -DE/DX = 0.0 ! ! A49 A(15,19,18) 108.2646 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 116.088 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.055 -DE/DX = 0.0 ! ! D3 D(3,1,2,11) -125.6643 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -0.0614 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -116.2043 -DE/DX = 0.0 ! ! D6 D(4,1,2,11) 118.1864 -DE/DX = 0.0 ! ! D7 D(14,1,2,5) -118.2976 -DE/DX = 0.0 ! ! D8 D(14,1,2,6) 125.5595 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -0.0498 -DE/DX = 0.0 ! ! D10 D(2,1,14,10) -170.7575 -DE/DX = 0.0 ! ! D11 D(2,1,14,13) 33.8208 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -67.1005 -DE/DX = 0.0 ! ! D13 D(3,1,14,10) -44.8451 -DE/DX = 0.0 ! ! D14 D(3,1,14,13) 159.7332 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 58.8119 -DE/DX = 0.0 ! ! D16 D(4,1,14,10) 69.5615 -DE/DX = 0.0 ! ! D17 D(4,1,14,13) -85.8602 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 173.2185 -DE/DX = 0.0 ! ! D19 D(1,2,11,7) 170.803 -DE/DX = 0.0 ! ! D20 D(1,2,11,12) -33.7452 -DE/DX = 0.0 ! ! D21 D(1,2,11,17) 67.1506 -DE/DX = 0.0 ! ! D22 D(5,2,11,7) -69.51 -DE/DX = 0.0 ! ! D23 D(5,2,11,12) 85.9418 -DE/DX = 0.0 ! ! D24 D(5,2,11,17) -173.1623 -DE/DX = 0.0 ! ! D25 D(6,2,11,7) 44.8925 -DE/DX = 0.0 ! ! D26 D(6,2,11,12) -159.6557 -DE/DX = 0.0 ! ! D27 D(6,2,11,17) -58.7599 -DE/DX = 0.0 ! ! D28 D(2,11,12,8) -157.911 -DE/DX = 0.0 ! ! D29 D(2,11,12,13) 35.6943 -DE/DX = 0.0 ! ! D30 D(7,11,12,8) -3.3678 -DE/DX = 0.0 ! ! D31 D(7,11,12,13) -169.7625 -DE/DX = 0.0 ! ! D32 D(17,11,12,8) 98.703 -DE/DX = 0.0 ! ! D33 D(17,11,12,13) -67.6918 -DE/DX = 0.0 ! ! D34 D(2,11,17,16) -62.5853 -DE/DX = 0.0 ! ! D35 D(2,11,17,18) 49.5262 -DE/DX = 0.0 ! ! D36 D(2,11,17,21) 169.4806 -DE/DX = 0.0 ! ! D37 D(7,11,17,16) 179.172 -DE/DX = 0.0 ! ! D38 D(7,11,17,18) -68.7165 -DE/DX = 0.0 ! ! D39 D(7,11,17,21) 51.2379 -DE/DX = 0.0 ! ! D40 D(12,11,17,16) 58.1397 -DE/DX = 0.0 ! ! D41 D(12,11,17,18) 170.2512 -DE/DX = 0.0 ! ! D42 D(12,11,17,21) -69.7944 -DE/DX = 0.0 ! ! D43 D(8,12,13,9) -0.0043 -DE/DX = 0.0 ! ! D44 D(8,12,13,14) -166.4596 -DE/DX = 0.0 ! ! D45 D(11,12,13,9) 166.4501 -DE/DX = 0.0 ! ! D46 D(11,12,13,14) -0.0052 -DE/DX = 0.0 ! ! D47 D(9,13,14,1) 157.8941 -DE/DX = 0.0 ! ! D48 D(9,13,14,10) 3.3824 -DE/DX = 0.0 ! ! D49 D(9,13,14,16) -98.6798 -DE/DX = 0.0 ! ! D50 D(12,13,14,1) -35.7105 -DE/DX = 0.0 ! ! D51 D(12,13,14,10) 169.7777 -DE/DX = 0.0 ! ! D52 D(12,13,14,16) 67.7155 -DE/DX = 0.0 ! ! D53 D(1,14,16,15) -49.5316 -DE/DX = 0.0 ! ! D54 D(1,14,16,17) 62.5763 -DE/DX = 0.0 ! ! D55 D(1,14,16,20) -169.4844 -DE/DX = 0.0 ! ! D56 D(10,14,16,15) 68.7172 -DE/DX = 0.0 ! ! D57 D(10,14,16,17) -179.1748 -DE/DX = 0.0 ! ! D58 D(10,14,16,20) -51.2355 -DE/DX = 0.0 ! ! D59 D(13,14,16,15) -170.2499 -DE/DX = 0.0 ! ! D60 D(13,14,16,17) -58.142 -DE/DX = 0.0 ! ! D61 D(13,14,16,20) 69.7973 -DE/DX = 0.0 ! ! D62 D(19,15,16,14) 107.3225 -DE/DX = 0.0 ! ! D63 D(19,15,16,17) -3.8636 -DE/DX = 0.0 ! ! D64 D(19,15,16,20) -156.7528 -DE/DX = 0.0 ! ! D65 D(22,15,16,14) -70.9503 -DE/DX = 0.0 ! ! D66 D(22,15,16,17) 177.8635 -DE/DX = 0.0 ! ! D67 D(22,15,16,20) 24.9744 -DE/DX = 0.0 ! ! D68 D(16,15,19,18) 6.2838 -DE/DX = 0.0 ! ! D69 D(22,15,19,18) -175.2417 -DE/DX = 0.0 ! ! D70 D(14,16,17,11) 0.0001 -DE/DX = 0.0 ! ! D71 D(14,16,17,18) -105.6048 -DE/DX = 0.0 ! ! D72 D(14,16,17,21) 103.6521 -DE/DX = 0.0 ! ! D73 D(15,16,17,11) 105.5963 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) -0.0085 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) -150.7517 -DE/DX = 0.0 ! ! D76 D(20,16,17,11) -103.6824 -DE/DX = 0.0 ! ! D77 D(20,16,17,18) 150.7127 -DE/DX = 0.0 ! ! D78 D(20,16,17,21) -0.0304 -DE/DX = 0.0 ! ! D79 D(11,17,18,19) -107.2963 -DE/DX = 0.0 ! ! D80 D(11,17,18,23) 70.9766 -DE/DX = 0.0 ! ! D81 D(16,17,18,19) 3.8774 -DE/DX = 0.0 ! ! D82 D(16,17,18,23) -177.8497 -DE/DX = 0.0 ! ! D83 D(21,17,18,19) 156.7873 -DE/DX = 0.0 ! ! D84 D(21,17,18,23) -24.9398 -DE/DX = 0.0 ! ! D85 D(17,18,19,15) -6.289 -DE/DX = 0.0 ! ! D86 D(23,18,19,15) 175.2363 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983336 -0.781705 1.462259 2 6 0 0.983934 0.781168 1.461833 3 1 0 0.019729 -1.181735 1.789811 4 1 0 1.716538 -1.140685 2.197737 5 1 0 1.716619 1.140001 2.197897 6 1 0 0.020339 1.182149 1.788235 7 1 0 1.261767 2.443924 0.011898 8 1 0 2.902375 1.239779 -1.415006 9 1 0 2.900279 -1.244253 -1.414782 10 1 0 1.257908 -2.445409 0.012763 11 6 0 1.391039 1.370328 0.121904 12 6 0 2.336378 0.700620 -0.660490 13 6 0 2.335226 -0.704004 -0.660341 14 6 0 1.388819 -1.371966 0.122316 15 6 0 -1.489783 -1.161651 -0.239821 16 6 0 -0.406684 -0.703681 -1.131914 17 6 0 -0.405920 0.703598 -1.132386 18 6 0 -1.488572 1.163395 -0.240828 19 8 0 -2.075373 0.001391 0.362057 20 1 0 -0.089922 -1.334055 -1.947425 21 1 0 -0.088061 1.333144 -1.948099 22 8 0 -1.880218 -2.286713 0.037118 23 8 0 -1.877989 2.289049 0.035149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562873 0.000000 3 H 1.093550 2.211390 0.000000 4 H 1.098809 2.184441 1.745637 0.000000 5 H 2.184450 1.098808 2.904552 2.280686 0.000000 6 H 2.211413 1.093545 2.363884 2.905227 1.745556 7 H 3.547640 2.223569 4.224811 4.223047 2.585671 8 H 4.005965 3.488114 4.944110 4.486059 3.803819 9 H 3.487978 4.006198 4.309396 3.802928 4.487445 10 H 2.223587 3.547628 2.507560 2.585876 4.223789 11 C 2.567882 1.519294 3.342967 3.274174 2.113953 12 C 2.921313 2.517905 3.861877 3.456019 2.957622 13 C 2.517752 2.921531 3.404848 2.956699 3.457246 14 C 1.519300 2.567922 2.165903 2.113826 3.274975 15 C 3.026178 3.576234 2.529513 4.027731 4.639082 16 C 2.944143 3.296379 2.991127 3.973112 4.358351 17 C 3.296716 2.944092 3.503554 4.358431 3.973210 18 C 3.576904 3.026291 3.449362 4.639840 4.027552 19 O 3.343558 3.343189 2.797806 4.364933 4.364166 20 H 3.617031 4.153356 3.741945 4.525821 5.154438 21 H 4.153434 3.616833 4.506462 5.154062 4.525865 22 O 3.534970 4.432276 2.811175 4.349517 5.417432 23 O 4.433210 3.535496 4.327414 5.418531 4.349597 6 7 8 9 10 6 H 0.000000 7 H 2.507707 0.000000 8 H 4.309316 2.485481 0.000000 9 H 4.943764 4.280512 2.484033 0.000000 10 H 4.224104 4.889334 4.280585 2.485567 0.000000 11 C 2.165846 1.086932 2.159461 3.387513 3.819618 12 C 3.404726 2.155458 1.086434 2.160897 3.393209 13 C 3.861580 3.393179 2.160895 1.086433 2.155499 14 C 3.342384 3.819600 3.387539 2.159512 1.086932 15 C 3.447736 4.542528 5.141885 4.545328 3.043294 16 C 3.502282 3.741584 3.847993 3.362772 2.667352 17 C 2.990106 2.668201 3.363358 3.847704 3.741114 18 C 2.528688 3.044338 4.545872 5.141688 4.542128 19 O 2.796459 4.150311 5.428585 5.428250 4.149650 20 H 4.505396 4.465326 3.982705 3.038598 2.625660 21 H 3.740955 2.626300 3.039016 3.982158 4.464759 22 O 4.325683 5.679052 6.117026 5.103713 3.142230 23 O 2.811083 3.143659 5.104488 6.117056 5.678859 11 12 13 14 15 11 C 0.000000 12 C 1.397967 0.000000 13 C 2.409615 1.404625 0.000000 14 C 2.742295 2.409619 1.398002 0.000000 15 C 3.852389 4.276040 3.875173 2.908904 0.000000 16 C 3.017512 3.117481 2.782166 2.289875 1.476032 17 C 2.290596 2.782604 3.117378 3.017173 2.334649 18 C 2.909735 3.875631 4.276050 3.852182 2.325047 19 O 3.734658 4.582364 4.582167 3.734195 1.434518 20 H 3.713362 3.418046 2.816894 2.544001 2.214778 21 H 2.544412 2.817077 3.417691 3.712871 3.332723 22 O 4.907368 5.214451 4.556466 3.395677 1.222661 23 O 3.396781 4.557181 5.214714 4.907409 3.483338 16 17 18 19 20 16 C 0.000000 17 C 1.407280 0.000000 18 C 2.334628 1.475949 0.000000 19 O 2.348106 2.348090 1.434593 0.000000 20 H 1.078316 2.217245 3.332559 3.325528 0.000000 21 H 2.217281 1.078309 2.214728 3.325627 2.667200 22 O 2.458441 3.533166 3.483373 2.319287 2.837450 23 O 3.533158 2.458410 1.222663 2.319312 4.500518 21 22 23 21 H 0.000000 22 O 4.500698 0.000000 23 O 2.837405 4.575763 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025724 -0.781520 1.449222 2 6 0 1.025128 0.781352 1.449434 3 1 0 0.068914 -1.182420 1.795121 4 1 0 1.773239 -1.140233 2.170282 5 1 0 1.771592 1.140452 2.171387 6 1 0 0.067699 1.181464 1.794515 7 1 0 1.273699 2.444901 -0.004897 8 1 0 2.887411 1.242586 -1.463658 9 1 0 2.887206 -1.241446 -1.464425 10 1 0 1.273568 -2.444433 -0.005987 11 6 0 1.405882 1.371361 0.102151 12 6 0 2.336472 0.702692 -0.698597 13 6 0 2.336389 -0.701933 -0.699008 14 6 0 1.405752 -1.370934 0.101468 15 6 0 -1.479454 -1.162682 -0.205029 16 6 0 -0.414100 -0.703524 -1.117643 17 6 0 -0.414413 0.703755 -1.117545 18 6 0 -1.480028 1.162364 -0.205094 19 8 0 -2.054217 -0.000330 0.408508 20 1 0 -0.112638 -1.333329 -1.939369 21 1 0 -0.112815 1.333871 -1.938972 22 8 0 -1.863624 -2.288154 0.078918 23 8 0 -1.864907 2.287609 0.078805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1707321 0.8582840 0.6544145 ********************************************************************** 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 -- -19.20422 -19.16340 -19.16336 -10.33961 -10.33954 Alpha occ. eigenvalues -- -10.23486 -10.23478 -10.23218 -10.23176 -10.21411 Alpha occ. eigenvalues -- -10.21369 -10.20873 -10.20865 -1.13000 -1.08105 Alpha occ. eigenvalues -- -1.03807 -0.87865 -0.82768 -0.77623 -0.77533 Alpha occ. eigenvalues -- -0.69944 -0.64579 -0.62925 -0.61785 -0.57807 Alpha occ. eigenvalues -- -0.54162 -0.51077 -0.50939 -0.49548 -0.46429 Alpha occ. eigenvalues -- -0.45792 -0.44940 -0.44382 -0.44362 -0.43401 Alpha occ. eigenvalues -- -0.42465 -0.41562 -0.38925 -0.37581 -0.37433 Alpha occ. eigenvalues -- -0.36053 -0.34924 -0.31860 -0.30469 -0.27987 Alpha occ. eigenvalues -- -0.26882 -0.24742 Alpha virt. eigenvalues -- -0.09163 -0.05755 0.02477 0.02658 0.06704 Alpha virt. eigenvalues -- 0.08651 0.09515 0.10988 0.11371 0.11663 Alpha virt. eigenvalues -- 0.14184 0.14640 0.16175 0.16468 0.16812 Alpha virt. eigenvalues -- 0.18437 0.20735 0.20830 0.21953 0.22729 Alpha virt. eigenvalues -- 0.26526 0.27528 0.30551 0.32031 0.38127 Alpha virt. eigenvalues -- 0.39187 0.40819 0.44212 0.47898 0.49424 Alpha virt. eigenvalues -- 0.50140 0.53388 0.54326 0.55343 0.56672 Alpha virt. eigenvalues -- 0.58433 0.59484 0.60024 0.61311 0.61981 Alpha virt. eigenvalues -- 0.64045 0.64574 0.65057 0.65822 0.69299 Alpha virt. eigenvalues -- 0.71116 0.71131 0.73846 0.77308 0.79642 Alpha virt. eigenvalues -- 0.80357 0.81814 0.81827 0.83013 0.84416 Alpha virt. eigenvalues -- 0.85638 0.87134 0.87252 0.88382 0.88975 Alpha virt. eigenvalues -- 0.92269 0.93038 0.93080 0.96062 0.97369 Alpha virt. eigenvalues -- 0.98375 1.00638 1.03532 1.04713 1.06497 Alpha virt. eigenvalues -- 1.08225 1.09257 1.10616 1.14627 1.16510 Alpha virt. eigenvalues -- 1.19768 1.24581 1.27081 1.27698 1.32800 Alpha virt. eigenvalues -- 1.35737 1.39808 1.48561 1.55904 1.58167 Alpha virt. eigenvalues -- 1.84784 1.85099 2.00575 2.10885 2.34198 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.170323 0.277788 0.362892 0.383025 -0.036460 -0.028248 2 C 0.277788 5.170371 -0.028250 -0.036465 0.383009 0.362880 3 H 0.362892 -0.028250 0.549397 -0.035725 0.003662 -0.008283 4 H 0.383025 -0.036465 -0.035725 0.579125 -0.011899 0.003668 5 H -0.036460 0.383009 0.003662 -0.011899 0.579121 -0.035736 6 H -0.028248 0.362880 -0.008283 0.003668 -0.035736 0.549417 7 H 0.004971 -0.043508 -0.000120 -0.000102 -0.001136 -0.000989 8 H -0.000045 0.004595 0.000010 -0.000007 -0.000031 -0.000150 9 H 0.004594 -0.000044 -0.000150 -0.000031 -0.000007 0.000010 10 H -0.043505 0.004971 -0.000994 -0.001133 -0.000101 -0.000121 11 C -0.042406 0.348452 0.001846 0.002714 -0.045456 -0.032906 12 C -0.026025 -0.045678 0.000551 0.001343 -0.005519 0.004332 13 C -0.045692 -0.026047 0.004337 -0.005535 0.001337 0.000552 14 C 0.348460 -0.042385 -0.032899 -0.045479 0.002722 0.001838 15 C -0.006857 0.000892 0.006607 0.000134 -0.000042 -0.000148 16 C -0.004321 -0.010805 -0.009017 0.001956 0.000061 0.001256 17 C -0.010814 -0.004290 0.001253 0.000061 0.001956 -0.009050 18 C 0.000894 -0.006858 -0.000147 -0.000042 0.000134 0.006611 19 O 0.001354 0.001345 -0.000054 0.000039 0.000039 -0.000044 20 H 0.000774 0.000110 0.000118 -0.000028 0.000004 -0.000020 21 H 0.000110 0.000772 -0.000020 0.000004 -0.000027 0.000119 22 O -0.003521 0.000036 0.004058 -0.000039 -0.000001 -0.000014 23 O 0.000036 -0.003517 -0.000014 -0.000001 -0.000039 0.004055 7 8 9 10 11 12 1 C 0.004971 -0.000045 0.004594 -0.043505 -0.042406 -0.026025 2 C -0.043508 0.004595 -0.000044 0.004971 0.348452 -0.045678 3 H -0.000120 0.000010 -0.000150 -0.000994 0.001846 0.000551 4 H -0.000102 -0.000007 -0.000031 -0.001133 0.002714 0.001343 5 H -0.001136 -0.000031 -0.000007 -0.000101 -0.045456 -0.005519 6 H -0.000989 -0.000150 0.000010 -0.000121 -0.032906 0.004332 7 H 0.566170 -0.005837 -0.000122 -0.000007 0.364549 -0.038016 8 H -0.005837 0.574119 -0.005612 -0.000122 -0.042164 0.369443 9 H -0.000122 -0.005612 0.574107 -0.005836 0.004768 -0.040737 10 H -0.000007 -0.000122 -0.005836 0.566159 0.000156 0.006881 11 C 0.364549 -0.042164 0.004768 0.000156 5.037728 0.508679 12 C -0.038016 0.369443 -0.040737 0.006881 0.508679 4.974880 13 C 0.006880 -0.040744 0.369444 -0.038017 -0.056572 0.489154 14 C 0.000156 0.004769 -0.042165 0.364549 -0.015705 -0.056593 15 C -0.000044 0.000007 -0.000030 0.000850 -0.000200 0.000936 16 C 0.001464 -0.000105 0.000785 -0.013817 -0.018260 -0.032076 17 C -0.013787 0.000784 -0.000105 0.001468 0.099729 -0.007061 18 C 0.000848 -0.000030 0.000007 -0.000044 -0.001618 -0.000563 19 O 0.000063 0.000000 0.000000 0.000063 -0.001177 -0.000029 20 H -0.000029 0.000009 0.000645 -0.000796 0.000664 -0.000208 21 H -0.000794 0.000644 0.000009 -0.000029 -0.007857 -0.005144 22 O 0.000000 0.000000 -0.000002 0.002444 0.000010 0.000008 23 O 0.002434 -0.000002 0.000000 0.000000 -0.000898 0.000096 13 14 15 16 17 18 1 C -0.045692 0.348460 -0.006857 -0.004321 -0.010814 0.000894 2 C -0.026047 -0.042385 0.000892 -0.010805 -0.004290 -0.006858 3 H 0.004337 -0.032899 0.006607 -0.009017 0.001253 -0.000147 4 H -0.005535 -0.045479 0.000134 0.001956 0.000061 -0.000042 5 H 0.001337 0.002722 -0.000042 0.000061 0.001956 0.000134 6 H 0.000552 0.001838 -0.000148 0.001256 -0.009050 0.006611 7 H 0.006880 0.000156 -0.000044 0.001464 -0.013787 0.000848 8 H -0.040744 0.004769 0.000007 -0.000105 0.000784 -0.000030 9 H 0.369444 -0.042165 -0.000030 0.000785 -0.000105 0.000007 10 H -0.038017 0.364549 0.000850 -0.013817 0.001468 -0.000044 11 C -0.056572 -0.015705 -0.000200 -0.018260 0.099729 -0.001618 12 C 0.489154 -0.056593 0.000936 -0.032076 -0.007061 -0.000563 13 C 4.975080 0.508557 -0.000561 -0.007100 -0.032092 0.000936 14 C 0.508557 5.037950 -0.001642 0.099798 -0.018276 -0.000202 15 C -0.000561 -0.001642 4.749998 0.164923 -0.000329 -0.018094 16 C -0.007100 0.099798 0.164923 5.641148 0.222188 -0.000310 17 C -0.032092 -0.018276 -0.000329 0.222188 5.640979 0.165006 18 C 0.000936 -0.000202 -0.018094 -0.000310 0.165006 4.750024 19 O -0.000029 -0.001178 0.099312 -0.128130 -0.128103 0.099253 20 H -0.005159 -0.007882 -0.028322 0.365087 -0.026856 0.003594 21 H -0.000208 0.000664 0.003595 -0.026855 0.365070 -0.028322 22 O 0.000097 -0.000899 0.533058 -0.086389 0.003615 0.000951 23 O 0.000008 0.000010 0.000950 0.003615 -0.086383 0.533097 19 20 21 22 23 1 C 0.001354 0.000774 0.000110 -0.003521 0.000036 2 C 0.001345 0.000110 0.000772 0.000036 -0.003517 3 H -0.000054 0.000118 -0.000020 0.004058 -0.000014 4 H 0.000039 -0.000028 0.000004 -0.000039 -0.000001 5 H 0.000039 0.000004 -0.000027 -0.000001 -0.000039 6 H -0.000044 -0.000020 0.000119 -0.000014 0.004055 7 H 0.000063 -0.000029 -0.000794 0.000000 0.002434 8 H 0.000000 0.000009 0.000644 0.000000 -0.000002 9 H 0.000000 0.000645 0.000009 -0.000002 0.000000 10 H 0.000063 -0.000796 -0.000029 0.002444 0.000000 11 C -0.001177 0.000664 -0.007857 0.000010 -0.000898 12 C -0.000029 -0.000208 -0.005144 0.000008 0.000096 13 C -0.000029 -0.005159 -0.000208 0.000097 0.000008 14 C -0.001178 -0.007882 0.000664 -0.000899 0.000010 15 C 0.099312 -0.028322 0.003595 0.533058 0.000950 16 C -0.128130 0.365087 -0.026855 -0.086389 0.003615 17 C -0.128103 -0.026856 0.365070 0.003615 -0.086383 18 C 0.099253 0.003594 -0.028322 0.000951 0.533097 19 O 8.689286 0.002946 0.002947 -0.074172 -0.074165 20 H 0.002946 0.522613 -0.001679 0.000258 -0.000030 21 H 0.002947 -0.001679 0.522611 -0.000030 0.000258 22 O -0.074172 0.000258 -0.000030 8.012550 -0.000015 23 O -0.074165 -0.000030 0.000258 -0.000015 8.012488 Mulliken charges: 1 1 C -0.307329 2 C -0.307375 3 H 0.180943 4 H 0.164415 5 H 0.164409 6 H 0.180972 7 H 0.156955 8 H 0.140465 9 H 0.140471 10 H 0.156981 11 C -0.104078 12 C -0.098654 13 C -0.098626 14 C -0.104168 15 C 0.495006 16 C -0.165098 17 C -0.164963 18 C 0.494876 19 O -0.489568 20 H 0.174187 21 H 0.174162 22 O -0.392002 23 O -0.391983 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038028 2 C 0.038006 11 C 0.052878 12 C 0.041812 13 C 0.041846 14 C 0.052813 15 C 0.495006 16 C 0.009089 17 C 0.009200 18 C 0.494876 19 O -0.489568 22 O -0.392002 23 O -0.391983 Electronic spatial extent (au): = 1915.9147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.0775 Y= 0.0008 Z= -1.9861 Tot= 6.3938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.8573 YY= -83.7663 ZZ= -68.8572 XY= 0.0030 XZ= 2.5696 YZ= 0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0304 YY= -4.9394 ZZ= 9.9698 XY= 0.0030 XZ= 2.5696 YZ= 0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.6357 YYY= 0.0178 ZZZ= 1.0182 XYY= 32.0267 XXY= -0.0136 XXZ= -13.1011 XZZ= 1.4747 YZZ= -0.0019 YYZ= -4.9125 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1274.4366 YYYY= -888.9859 ZZZZ= -411.5753 XXXY= 0.0420 XXXZ= -5.4770 YYYX= 0.0095 YYYZ= 0.0068 ZZZX= -3.8205 ZZZY= 0.0079 XXYY= -387.6960 XXZZ= -256.6784 YYZZ= -192.7518 XXYZ= -0.0032 YYXZ= 0.6041 ZZXY= -0.0018 N-N= 8.096879679662D+02 E-N=-3.047675063761D+03 KE= 6.090165462855D+02 1|1| IMPERIAL COLLEGE-CHWS-266|FTS|RB3LYP|6-31G|C10H10O3|KR411|29-Oct- 2013|0||# opt=(ts,modredundant) freq b3lyp/6-31g geom=connectivity||Ti tle Card Required||0,1|C,0.9833355555,-0.7817048523,1.4622587335|C,0.9 839339023,0.7811676468,1.4618327407|H,0.0197290377,-1.1817345204,1.789 8106345|H,1.7165377361,-1.1406853609,2.1977366301|H,1.7166192713,1.140 0006719,2.1978966932|H,0.0203388808,1.1821490359,1.7882353698|H,1.2617 671349,2.443923701,0.0118979811|H,2.9023753893,1.2397787437,-1.4150055 518|H,2.9002794272,-1.2442530121,-1.4147822189|H,1.2579076331,-2.44540 91336,0.0127626944|C,1.3910393395,1.3703279527,0.121904148|C,2.3363775 266,0.7006204619,-0.6604898152|C,2.335225756,-0.7040036907,-0.66034067 15|C,1.3888191616,-1.371965818,0.1223159772|C,-1.4897828312,-1.1616512 233,-0.2398213191|C,-0.4066837209,-0.7036808067,-1.131914455|C,-0.4059 195497,0.7035984803,-1.1323856178|C,-1.4885723488,1.1633947455,-0.2408 278313|O,-2.075372721,0.0013912236,0.3620571825|H,-0.0899224623,-1.334 0550265,-1.9474246135|H,-0.0880611052,1.3331442729,-1.9480985194|O,-1. 8802176043,-2.2867134447,0.0371182558|O,-1.8779886185,2.289049053,0.03 51489926||Version=EM64W-G09RevD.01|State=1-A|HF=-612.4909815|RMSD=3.52 4e-009|RMSF=1.146e-005|Dipole=2.4056911,-0.0018364,-0.7351564|Quadrupo le=-3.8094498,-3.6723225,7.4817724,0.0030121,1.6940973,0.0049652|PG=C0 1 [X(C10H10O3)]||@ HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY Job cpu time: 0 days 0 hours 5 minutes 28.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 15:00:05 2013. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G Freq ----------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\DA regio\exo_freeze_2_OPT+FRQ.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9833355555,-0.7817048523,1.4622587335 C,0,0.9839339023,0.7811676468,1.4618327407 H,0,0.0197290377,-1.1817345204,1.7898106345 H,0,1.7165377361,-1.1406853609,2.1977366301 H,0,1.7166192713,1.1400006719,2.1978966932 H,0,0.0203388808,1.1821490359,1.7882353698 H,0,1.2617671349,2.443923701,0.0118979811 H,0,2.9023753893,1.2397787437,-1.4150055518 H,0,2.9002794272,-1.2442530121,-1.4147822189 H,0,1.2579076331,-2.4454091336,0.0127626944 C,0,1.3910393395,1.3703279527,0.121904148 C,0,2.3363775266,0.7006204619,-0.6604898152 C,0,2.335225756,-0.7040036907,-0.6603406715 C,0,1.3888191616,-1.371965818,0.1223159772 C,0,-1.4897828312,-1.1616512233,-0.2398213191 C,0,-0.4066837209,-0.7036808067,-1.131914455 C,0,-0.4059195497,0.7035984803,-1.1323856178 C,0,-1.4885723488,1.1633947455,-0.2408278313 O,0,-2.075372721,0.0013912236,0.3620571825 H,0,-0.0899224623,-1.3340550265,-1.9474246135 H,0,-0.0880611052,1.3331442729,-1.9480985194 O,0,-1.8802176043,-2.2867134447,0.0371182558 O,0,-1.8779886185,2.289049053,0.0351489926 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5629 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0935 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0988 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5193 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0988 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0935 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.5193 calculate D2E/DX2 analytically ! ! R8 R(7,11) 1.0869 calculate D2E/DX2 analytically ! ! R9 R(8,12) 1.0864 calculate D2E/DX2 analytically ! ! R10 R(9,13) 1.0864 calculate D2E/DX2 analytically ! ! R11 R(10,14) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.398 calculate D2E/DX2 analytically ! ! R13 R(11,17) 2.2906 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4046 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.398 calculate D2E/DX2 analytically ! ! R16 R(14,16) 2.2899 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.476 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4345 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.2227 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4073 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.0783 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4759 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0783 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4346 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.2227 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.4831 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.0642 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 112.8404 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 105.5443 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 110.9299 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 106.5775 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 109.0649 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 111.4852 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 112.8381 calculate D2E/DX2 analytically ! ! A10 A(5,2,6) 105.5377 calculate D2E/DX2 analytically ! ! A11 A(5,2,11) 106.5875 calculate D2E/DX2 analytically ! ! A12 A(6,2,11) 110.9262 calculate D2E/DX2 analytically ! ! A13 A(2,11,7) 116.1306 calculate D2E/DX2 analytically ! ! A14 A(2,11,12) 119.2761 calculate D2E/DX2 analytically ! ! A15 A(2,11,17) 99.1983 calculate D2E/DX2 analytically ! ! A16 A(7,11,12) 119.7993 calculate D2E/DX2 analytically ! ! A17 A(7,11,17) 97.9772 calculate D2E/DX2 analytically ! ! A18 A(12,11,17) 94.8524 calculate D2E/DX2 analytically ! ! A19 A(8,12,11) 120.2141 calculate D2E/DX2 analytically ! ! A20 A(8,12,13) 119.7862 calculate D2E/DX2 analytically ! ! A21 A(11,12,13) 118.5838 calculate D2E/DX2 analytically ! ! A22 A(9,13,12) 119.7864 calculate D2E/DX2 analytically ! ! A23 A(9,13,14) 120.2161 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 118.5817 calculate D2E/DX2 analytically ! ! A25 A(1,14,10) 116.1317 calculate D2E/DX2 analytically ! ! A26 A(1,14,13) 119.2615 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 99.231 calculate D2E/DX2 analytically ! ! A28 A(10,14,13) 119.8002 calculate D2E/DX2 analytically ! ! A29 A(10,14,16) 97.9655 calculate D2E/DX2 analytically ! ! A30 A(13,14,16) 94.8607 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 107.552 calculate D2E/DX2 analytically ! ! A32 A(16,15,22) 131.0505 calculate D2E/DX2 analytically ! ! A33 A(19,15,22) 121.3756 calculate D2E/DX2 analytically ! ! A34 A(14,16,15) 98.846 calculate D2E/DX2 analytically ! ! A35 A(14,16,17) 106.9538 calculate D2E/DX2 analytically ! ! A36 A(14,16,20) 90.7616 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 108.1118 calculate D2E/DX2 analytically ! ! A38 A(15,16,20) 119.4234 calculate D2E/DX2 analytically ! ! A39 A(17,16,20) 125.745 calculate D2E/DX2 analytically ! ! A40 A(11,17,16) 106.9367 calculate D2E/DX2 analytically ! ! A41 A(11,17,18) 98.8589 calculate D2E/DX2 analytically ! ! A42 A(11,17,21) 90.7475 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 108.115 calculate D2E/DX2 analytically ! ! A44 A(16,17,21) 125.7493 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 119.4263 calculate D2E/DX2 analytically ! ! A46 A(17,18,19) 107.5514 calculate D2E/DX2 analytically ! ! A47 A(17,18,23) 131.055 calculate D2E/DX2 analytically ! ! A48 A(19,18,23) 121.3716 calculate D2E/DX2 analytically ! ! A49 A(15,19,18) 108.2646 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 116.088 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -0.055 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,11) -125.6643 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) -0.0614 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,6) -116.2043 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,11) 118.1864 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,5) -118.2976 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,6) 125.5595 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,11) -0.0498 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,10) -170.7575 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,13) 33.8208 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -67.1005 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,10) -44.8451 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,13) 159.7332 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 58.8119 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,10) 69.5615 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,13) -85.8602 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) 173.2185 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,7) 170.803 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,12) -33.7452 calculate D2E/DX2 analytically ! ! D21 D(1,2,11,17) 67.1506 calculate D2E/DX2 analytically ! ! D22 D(5,2,11,7) -69.51 calculate D2E/DX2 analytically ! ! D23 D(5,2,11,12) 85.9418 calculate D2E/DX2 analytically ! ! D24 D(5,2,11,17) -173.1623 calculate D2E/DX2 analytically ! ! D25 D(6,2,11,7) 44.8925 calculate D2E/DX2 analytically ! ! D26 D(6,2,11,12) -159.6557 calculate D2E/DX2 analytically ! ! D27 D(6,2,11,17) -58.7599 calculate D2E/DX2 analytically ! ! D28 D(2,11,12,8) -157.911 calculate D2E/DX2 analytically ! ! D29 D(2,11,12,13) 35.6943 calculate D2E/DX2 analytically ! ! D30 D(7,11,12,8) -3.3678 calculate D2E/DX2 analytically ! ! D31 D(7,11,12,13) -169.7625 calculate D2E/DX2 analytically ! ! D32 D(17,11,12,8) 98.703 calculate D2E/DX2 analytically ! ! D33 D(17,11,12,13) -67.6918 calculate D2E/DX2 analytically ! ! D34 D(2,11,17,16) -62.5853 calculate D2E/DX2 analytically ! ! D35 D(2,11,17,18) 49.5262 calculate D2E/DX2 analytically ! ! D36 D(2,11,17,21) 169.4806 calculate D2E/DX2 analytically ! ! D37 D(7,11,17,16) 179.172 calculate D2E/DX2 analytically ! ! D38 D(7,11,17,18) -68.7165 calculate D2E/DX2 analytically ! ! D39 D(7,11,17,21) 51.2379 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,16) 58.1397 calculate D2E/DX2 analytically ! ! D41 D(12,11,17,18) 170.2512 calculate D2E/DX2 analytically ! ! D42 D(12,11,17,21) -69.7944 calculate D2E/DX2 analytically ! ! D43 D(8,12,13,9) -0.0043 calculate D2E/DX2 analytically ! ! D44 D(8,12,13,14) -166.4596 calculate D2E/DX2 analytically ! ! D45 D(11,12,13,9) 166.4501 calculate D2E/DX2 analytically ! ! D46 D(11,12,13,14) -0.0052 calculate D2E/DX2 analytically ! ! D47 D(9,13,14,1) 157.8941 calculate D2E/DX2 analytically ! ! D48 D(9,13,14,10) 3.3824 calculate D2E/DX2 analytically ! ! D49 D(9,13,14,16) -98.6798 calculate D2E/DX2 analytically ! ! D50 D(12,13,14,1) -35.7105 calculate D2E/DX2 analytically ! ! D51 D(12,13,14,10) 169.7777 calculate D2E/DX2 analytically ! ! D52 D(12,13,14,16) 67.7155 calculate D2E/DX2 analytically ! ! D53 D(1,14,16,15) -49.5316 calculate D2E/DX2 analytically ! ! D54 D(1,14,16,17) 62.5763 calculate D2E/DX2 analytically ! ! D55 D(1,14,16,20) -169.4844 calculate D2E/DX2 analytically ! ! D56 D(10,14,16,15) 68.7172 calculate D2E/DX2 analytically ! ! D57 D(10,14,16,17) -179.1748 calculate D2E/DX2 analytically ! ! D58 D(10,14,16,20) -51.2355 calculate D2E/DX2 analytically ! ! D59 D(13,14,16,15) -170.2499 calculate D2E/DX2 analytically ! ! D60 D(13,14,16,17) -58.142 calculate D2E/DX2 analytically ! ! D61 D(13,14,16,20) 69.7973 calculate D2E/DX2 analytically ! ! D62 D(19,15,16,14) 107.3225 calculate D2E/DX2 analytically ! ! D63 D(19,15,16,17) -3.8636 calculate D2E/DX2 analytically ! ! D64 D(19,15,16,20) -156.7528 calculate D2E/DX2 analytically ! ! D65 D(22,15,16,14) -70.9503 calculate D2E/DX2 analytically ! ! D66 D(22,15,16,17) 177.8635 calculate D2E/DX2 analytically ! ! D67 D(22,15,16,20) 24.9744 calculate D2E/DX2 analytically ! ! D68 D(16,15,19,18) 6.2838 calculate D2E/DX2 analytically ! ! D69 D(22,15,19,18) -175.2417 calculate D2E/DX2 analytically ! ! D70 D(14,16,17,11) 0.0001 calculate D2E/DX2 analytically ! ! D71 D(14,16,17,18) -105.6048 calculate D2E/DX2 analytically ! ! D72 D(14,16,17,21) 103.6521 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,11) 105.5963 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) -0.0085 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,21) -150.7517 calculate D2E/DX2 analytically ! ! D76 D(20,16,17,11) -103.6824 calculate D2E/DX2 analytically ! ! D77 D(20,16,17,18) 150.7127 calculate D2E/DX2 analytically ! ! D78 D(20,16,17,21) -0.0304 calculate D2E/DX2 analytically ! ! D79 D(11,17,18,19) -107.2963 calculate D2E/DX2 analytically ! ! D80 D(11,17,18,23) 70.9766 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,19) 3.8774 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,23) -177.8497 calculate D2E/DX2 analytically ! ! D83 D(21,17,18,19) 156.7873 calculate D2E/DX2 analytically ! ! D84 D(21,17,18,23) -24.9398 calculate D2E/DX2 analytically ! ! D85 D(17,18,19,15) -6.289 calculate D2E/DX2 analytically ! ! D86 D(23,18,19,15) 175.2363 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983336 -0.781705 1.462259 2 6 0 0.983934 0.781168 1.461833 3 1 0 0.019729 -1.181735 1.789811 4 1 0 1.716538 -1.140685 2.197737 5 1 0 1.716619 1.140001 2.197897 6 1 0 0.020339 1.182149 1.788235 7 1 0 1.261767 2.443924 0.011898 8 1 0 2.902375 1.239779 -1.415006 9 1 0 2.900279 -1.244253 -1.414782 10 1 0 1.257908 -2.445409 0.012763 11 6 0 1.391039 1.370328 0.121904 12 6 0 2.336378 0.700620 -0.660490 13 6 0 2.335226 -0.704004 -0.660341 14 6 0 1.388819 -1.371966 0.122316 15 6 0 -1.489783 -1.161651 -0.239821 16 6 0 -0.406684 -0.703681 -1.131914 17 6 0 -0.405920 0.703598 -1.132386 18 6 0 -1.488572 1.163395 -0.240828 19 8 0 -2.075373 0.001391 0.362057 20 1 0 -0.089922 -1.334055 -1.947425 21 1 0 -0.088061 1.333144 -1.948099 22 8 0 -1.880218 -2.286713 0.037118 23 8 0 -1.877989 2.289049 0.035149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.562873 0.000000 3 H 1.093550 2.211390 0.000000 4 H 1.098809 2.184441 1.745637 0.000000 5 H 2.184450 1.098808 2.904552 2.280686 0.000000 6 H 2.211413 1.093545 2.363884 2.905227 1.745556 7 H 3.547640 2.223569 4.224811 4.223047 2.585671 8 H 4.005965 3.488114 4.944110 4.486059 3.803819 9 H 3.487978 4.006198 4.309396 3.802928 4.487445 10 H 2.223587 3.547628 2.507560 2.585876 4.223789 11 C 2.567882 1.519294 3.342967 3.274174 2.113953 12 C 2.921313 2.517905 3.861877 3.456019 2.957622 13 C 2.517752 2.921531 3.404848 2.956699 3.457246 14 C 1.519300 2.567922 2.165903 2.113826 3.274975 15 C 3.026178 3.576234 2.529513 4.027731 4.639082 16 C 2.944143 3.296379 2.991127 3.973112 4.358351 17 C 3.296716 2.944092 3.503554 4.358431 3.973210 18 C 3.576904 3.026291 3.449362 4.639840 4.027552 19 O 3.343558 3.343189 2.797806 4.364933 4.364166 20 H 3.617031 4.153356 3.741945 4.525821 5.154438 21 H 4.153434 3.616833 4.506462 5.154062 4.525865 22 O 3.534970 4.432276 2.811175 4.349517 5.417432 23 O 4.433210 3.535496 4.327414 5.418531 4.349597 6 7 8 9 10 6 H 0.000000 7 H 2.507707 0.000000 8 H 4.309316 2.485481 0.000000 9 H 4.943764 4.280512 2.484033 0.000000 10 H 4.224104 4.889334 4.280585 2.485567 0.000000 11 C 2.165846 1.086932 2.159461 3.387513 3.819618 12 C 3.404726 2.155458 1.086434 2.160897 3.393209 13 C 3.861580 3.393179 2.160895 1.086433 2.155499 14 C 3.342384 3.819600 3.387539 2.159512 1.086932 15 C 3.447736 4.542528 5.141885 4.545328 3.043294 16 C 3.502282 3.741584 3.847993 3.362772 2.667352 17 C 2.990106 2.668201 3.363358 3.847704 3.741114 18 C 2.528688 3.044338 4.545872 5.141688 4.542128 19 O 2.796459 4.150311 5.428585 5.428250 4.149650 20 H 4.505396 4.465326 3.982705 3.038598 2.625660 21 H 3.740955 2.626300 3.039016 3.982158 4.464759 22 O 4.325683 5.679052 6.117026 5.103713 3.142230 23 O 2.811083 3.143659 5.104488 6.117056 5.678859 11 12 13 14 15 11 C 0.000000 12 C 1.397967 0.000000 13 C 2.409615 1.404625 0.000000 14 C 2.742295 2.409619 1.398002 0.000000 15 C 3.852389 4.276040 3.875173 2.908904 0.000000 16 C 3.017512 3.117481 2.782166 2.289875 1.476032 17 C 2.290596 2.782604 3.117378 3.017173 2.334649 18 C 2.909735 3.875631 4.276050 3.852182 2.325047 19 O 3.734658 4.582364 4.582167 3.734195 1.434518 20 H 3.713362 3.418046 2.816894 2.544001 2.214778 21 H 2.544412 2.817077 3.417691 3.712871 3.332723 22 O 4.907368 5.214451 4.556466 3.395677 1.222661 23 O 3.396781 4.557181 5.214714 4.907409 3.483338 16 17 18 19 20 16 C 0.000000 17 C 1.407280 0.000000 18 C 2.334628 1.475949 0.000000 19 O 2.348106 2.348090 1.434593 0.000000 20 H 1.078316 2.217245 3.332559 3.325528 0.000000 21 H 2.217281 1.078309 2.214728 3.325627 2.667200 22 O 2.458441 3.533166 3.483373 2.319287 2.837450 23 O 3.533158 2.458410 1.222663 2.319312 4.500518 21 22 23 21 H 0.000000 22 O 4.500698 0.000000 23 O 2.837405 4.575763 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.025724 -0.781520 1.449222 2 6 0 1.025128 0.781352 1.449434 3 1 0 0.068914 -1.182420 1.795121 4 1 0 1.773239 -1.140233 2.170282 5 1 0 1.771592 1.140452 2.171387 6 1 0 0.067699 1.181464 1.794515 7 1 0 1.273699 2.444901 -0.004897 8 1 0 2.887411 1.242586 -1.463658 9 1 0 2.887206 -1.241446 -1.464425 10 1 0 1.273568 -2.444433 -0.005987 11 6 0 1.405882 1.371361 0.102151 12 6 0 2.336472 0.702692 -0.698597 13 6 0 2.336389 -0.701933 -0.699008 14 6 0 1.405752 -1.370934 0.101468 15 6 0 -1.479454 -1.162682 -0.205029 16 6 0 -0.414100 -0.703524 -1.117643 17 6 0 -0.414413 0.703755 -1.117545 18 6 0 -1.480028 1.162364 -0.205094 19 8 0 -2.054217 -0.000330 0.408508 20 1 0 -0.112638 -1.333329 -1.939369 21 1 0 -0.112815 1.333871 -1.938972 22 8 0 -1.863624 -2.288154 0.078918 23 8 0 -1.864907 2.287609 0.078805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1707321 0.8582840 0.6544145 Standard basis: 6-31G (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, 326 primitive gaussians, 137 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 809.6879679662 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 137 RedAO= T EigKep= 1.16D-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_2_OPT+FRQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=46075041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -612.490981488 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0057 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 137 NBasis= 137 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 137 NOA= 47 NOB= 47 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=46005035. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.88D-15 1.39D-09 XBig12= 2.32D+02 1.15D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.88D-15 1.39D-09 XBig12= 4.78D+01 1.09D+00. 69 vectors produced by pass 2 Test12= 5.88D-15 1.39D-09 XBig12= 4.30D-01 1.09D-01. 69 vectors produced by pass 3 Test12= 5.88D-15 1.39D-09 XBig12= 1.82D-03 8.55D-03. 69 vectors produced by pass 4 Test12= 5.88D-15 1.39D-09 XBig12= 2.29D-06 2.11D-04. 48 vectors produced by pass 5 Test12= 5.88D-15 1.39D-09 XBig12= 1.98D-09 6.45D-06. 3 vectors produced by pass 6 Test12= 5.88D-15 1.39D-09 XBig12= 1.22D-12 1.22D-07. 2 vectors produced by pass 7 Test12= 5.88D-15 1.39D-09 XBig12= 7.96D-16 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 398 with 72 vectors. Isotropic polarizability for W= 0.000000 111.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -19.20422 -19.16340 -19.16336 -10.33961 -10.33954 Alpha occ. eigenvalues -- -10.23486 -10.23478 -10.23218 -10.23176 -10.21411 Alpha occ. eigenvalues -- -10.21369 -10.20873 -10.20865 -1.13000 -1.08105 Alpha occ. eigenvalues -- -1.03807 -0.87865 -0.82768 -0.77623 -0.77533 Alpha occ. eigenvalues -- -0.69944 -0.64579 -0.62925 -0.61785 -0.57807 Alpha occ. eigenvalues -- -0.54162 -0.51077 -0.50939 -0.49548 -0.46429 Alpha occ. eigenvalues -- -0.45792 -0.44940 -0.44382 -0.44362 -0.43401 Alpha occ. eigenvalues -- -0.42465 -0.41562 -0.38925 -0.37581 -0.37433 Alpha occ. eigenvalues -- -0.36053 -0.34924 -0.31860 -0.30469 -0.27987 Alpha occ. eigenvalues -- -0.26882 -0.24742 Alpha virt. eigenvalues -- -0.09163 -0.05755 0.02477 0.02658 0.06704 Alpha virt. eigenvalues -- 0.08651 0.09515 0.10988 0.11371 0.11663 Alpha virt. eigenvalues -- 0.14184 0.14640 0.16175 0.16468 0.16812 Alpha virt. eigenvalues -- 0.18437 0.20735 0.20830 0.21953 0.22729 Alpha virt. eigenvalues -- 0.26526 0.27528 0.30551 0.32031 0.38127 Alpha virt. eigenvalues -- 0.39187 0.40819 0.44212 0.47898 0.49424 Alpha virt. eigenvalues -- 0.50140 0.53388 0.54326 0.55343 0.56672 Alpha virt. eigenvalues -- 0.58433 0.59484 0.60024 0.61311 0.61981 Alpha virt. eigenvalues -- 0.64045 0.64574 0.65057 0.65822 0.69299 Alpha virt. eigenvalues -- 0.71116 0.71131 0.73846 0.77308 0.79642 Alpha virt. eigenvalues -- 0.80357 0.81814 0.81827 0.83013 0.84416 Alpha virt. eigenvalues -- 0.85638 0.87134 0.87252 0.88382 0.88975 Alpha virt. eigenvalues -- 0.92269 0.93038 0.93080 0.96062 0.97369 Alpha virt. eigenvalues -- 0.98375 1.00638 1.03532 1.04713 1.06497 Alpha virt. eigenvalues -- 1.08225 1.09257 1.10616 1.14627 1.16510 Alpha virt. eigenvalues -- 1.19768 1.24581 1.27081 1.27698 1.32800 Alpha virt. eigenvalues -- 1.35737 1.39808 1.48561 1.55904 1.58167 Alpha virt. eigenvalues -- 1.84784 1.85099 2.00575 2.10885 2.34198 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.170323 0.277788 0.362892 0.383025 -0.036460 -0.028248 2 C 0.277788 5.170370 -0.028250 -0.036465 0.383009 0.362880 3 H 0.362892 -0.028250 0.549397 -0.035725 0.003662 -0.008283 4 H 0.383025 -0.036465 -0.035725 0.579125 -0.011899 0.003668 5 H -0.036460 0.383009 0.003662 -0.011899 0.579121 -0.035736 6 H -0.028248 0.362880 -0.008283 0.003668 -0.035736 0.549417 7 H 0.004971 -0.043508 -0.000120 -0.000102 -0.001136 -0.000989 8 H -0.000045 0.004595 0.000010 -0.000007 -0.000031 -0.000150 9 H 0.004594 -0.000044 -0.000150 -0.000031 -0.000007 0.000010 10 H -0.043505 0.004971 -0.000994 -0.001133 -0.000101 -0.000121 11 C -0.042406 0.348452 0.001846 0.002714 -0.045456 -0.032906 12 C -0.026025 -0.045678 0.000551 0.001343 -0.005519 0.004332 13 C -0.045692 -0.026047 0.004337 -0.005535 0.001337 0.000552 14 C 0.348460 -0.042385 -0.032899 -0.045479 0.002722 0.001838 15 C -0.006857 0.000892 0.006607 0.000134 -0.000042 -0.000148 16 C -0.004321 -0.010805 -0.009017 0.001956 0.000061 0.001256 17 C -0.010814 -0.004290 0.001253 0.000061 0.001956 -0.009050 18 C 0.000894 -0.006858 -0.000147 -0.000042 0.000134 0.006611 19 O 0.001354 0.001345 -0.000054 0.000039 0.000039 -0.000044 20 H 0.000774 0.000110 0.000118 -0.000028 0.000004 -0.000020 21 H 0.000110 0.000772 -0.000020 0.000004 -0.000027 0.000119 22 O -0.003521 0.000036 0.004058 -0.000039 -0.000001 -0.000014 23 O 0.000036 -0.003517 -0.000014 -0.000001 -0.000039 0.004055 7 8 9 10 11 12 1 C 0.004971 -0.000045 0.004594 -0.043505 -0.042406 -0.026025 2 C -0.043508 0.004595 -0.000044 0.004971 0.348452 -0.045678 3 H -0.000120 0.000010 -0.000150 -0.000994 0.001846 0.000551 4 H -0.000102 -0.000007 -0.000031 -0.001133 0.002714 0.001343 5 H -0.001136 -0.000031 -0.000007 -0.000101 -0.045456 -0.005519 6 H -0.000989 -0.000150 0.000010 -0.000121 -0.032906 0.004332 7 H 0.566170 -0.005837 -0.000122 -0.000007 0.364549 -0.038016 8 H -0.005837 0.574119 -0.005612 -0.000122 -0.042164 0.369443 9 H -0.000122 -0.005612 0.574107 -0.005836 0.004768 -0.040737 10 H -0.000007 -0.000122 -0.005836 0.566159 0.000156 0.006881 11 C 0.364549 -0.042164 0.004768 0.000156 5.037728 0.508679 12 C -0.038016 0.369443 -0.040737 0.006881 0.508679 4.974879 13 C 0.006880 -0.040744 0.369444 -0.038017 -0.056572 0.489154 14 C 0.000156 0.004769 -0.042165 0.364549 -0.015705 -0.056593 15 C -0.000044 0.000007 -0.000030 0.000850 -0.000200 0.000936 16 C 0.001464 -0.000105 0.000785 -0.013817 -0.018260 -0.032076 17 C -0.013787 0.000784 -0.000105 0.001468 0.099729 -0.007061 18 C 0.000848 -0.000030 0.000007 -0.000044 -0.001618 -0.000563 19 O 0.000063 0.000000 0.000000 0.000063 -0.001177 -0.000029 20 H -0.000029 0.000009 0.000645 -0.000796 0.000664 -0.000208 21 H -0.000794 0.000644 0.000009 -0.000029 -0.007857 -0.005144 22 O 0.000000 0.000000 -0.000002 0.002444 0.000010 0.000008 23 O 0.002434 -0.000002 0.000000 0.000000 -0.000898 0.000096 13 14 15 16 17 18 1 C -0.045692 0.348460 -0.006857 -0.004321 -0.010814 0.000894 2 C -0.026047 -0.042385 0.000892 -0.010805 -0.004290 -0.006858 3 H 0.004337 -0.032899 0.006607 -0.009017 0.001253 -0.000147 4 H -0.005535 -0.045479 0.000134 0.001956 0.000061 -0.000042 5 H 0.001337 0.002722 -0.000042 0.000061 0.001956 0.000134 6 H 0.000552 0.001838 -0.000148 0.001256 -0.009050 0.006611 7 H 0.006880 0.000156 -0.000044 0.001464 -0.013787 0.000848 8 H -0.040744 0.004769 0.000007 -0.000105 0.000784 -0.000030 9 H 0.369444 -0.042165 -0.000030 0.000785 -0.000105 0.000007 10 H -0.038017 0.364549 0.000850 -0.013817 0.001468 -0.000044 11 C -0.056572 -0.015705 -0.000200 -0.018260 0.099729 -0.001618 12 C 0.489154 -0.056593 0.000936 -0.032076 -0.007061 -0.000563 13 C 4.975080 0.508557 -0.000561 -0.007100 -0.032092 0.000936 14 C 0.508557 5.037950 -0.001642 0.099798 -0.018276 -0.000202 15 C -0.000561 -0.001642 4.749998 0.164923 -0.000329 -0.018094 16 C -0.007100 0.099798 0.164923 5.641149 0.222188 -0.000310 17 C -0.032092 -0.018276 -0.000329 0.222188 5.640979 0.165006 18 C 0.000936 -0.000202 -0.018094 -0.000310 0.165006 4.750024 19 O -0.000029 -0.001178 0.099312 -0.128130 -0.128103 0.099253 20 H -0.005159 -0.007882 -0.028322 0.365087 -0.026856 0.003594 21 H -0.000208 0.000664 0.003595 -0.026855 0.365070 -0.028322 22 O 0.000097 -0.000899 0.533058 -0.086389 0.003615 0.000951 23 O 0.000008 0.000010 0.000950 0.003615 -0.086383 0.533097 19 20 21 22 23 1 C 0.001354 0.000774 0.000110 -0.003521 0.000036 2 C 0.001345 0.000110 0.000772 0.000036 -0.003517 3 H -0.000054 0.000118 -0.000020 0.004058 -0.000014 4 H 0.000039 -0.000028 0.000004 -0.000039 -0.000001 5 H 0.000039 0.000004 -0.000027 -0.000001 -0.000039 6 H -0.000044 -0.000020 0.000119 -0.000014 0.004055 7 H 0.000063 -0.000029 -0.000794 0.000000 0.002434 8 H 0.000000 0.000009 0.000644 0.000000 -0.000002 9 H 0.000000 0.000645 0.000009 -0.000002 0.000000 10 H 0.000063 -0.000796 -0.000029 0.002444 0.000000 11 C -0.001177 0.000664 -0.007857 0.000010 -0.000898 12 C -0.000029 -0.000208 -0.005144 0.000008 0.000096 13 C -0.000029 -0.005159 -0.000208 0.000097 0.000008 14 C -0.001178 -0.007882 0.000664 -0.000899 0.000010 15 C 0.099312 -0.028322 0.003595 0.533058 0.000950 16 C -0.128130 0.365087 -0.026855 -0.086389 0.003615 17 C -0.128103 -0.026856 0.365070 0.003615 -0.086383 18 C 0.099253 0.003594 -0.028322 0.000951 0.533097 19 O 8.689286 0.002946 0.002947 -0.074172 -0.074165 20 H 0.002946 0.522613 -0.001679 0.000258 -0.000030 21 H 0.002947 -0.001679 0.522612 -0.000030 0.000258 22 O -0.074172 0.000258 -0.000030 8.012551 -0.000015 23 O -0.074165 -0.000030 0.000258 -0.000015 8.012488 Mulliken charges: 1 1 C -0.307329 2 C -0.307375 3 H 0.180943 4 H 0.164415 5 H 0.164409 6 H 0.180972 7 H 0.156955 8 H 0.140465 9 H 0.140471 10 H 0.156981 11 C -0.104078 12 C -0.098654 13 C -0.098626 14 C -0.104168 15 C 0.495006 16 C -0.165098 17 C -0.164963 18 C 0.494876 19 O -0.489568 20 H 0.174187 21 H 0.174162 22 O -0.392002 23 O -0.391983 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038028 2 C 0.038006 11 C 0.052878 12 C 0.041812 13 C 0.041846 14 C 0.052813 15 C 0.495006 16 C 0.009089 17 C 0.009200 18 C 0.494876 19 O -0.489568 22 O -0.392002 23 O -0.391983 APT charges: 1 1 C 0.033611 2 C 0.033517 3 H 0.024113 4 H -0.001626 5 H -0.001597 6 H 0.024159 7 H 0.010216 8 H 0.040730 9 H 0.040748 10 H 0.010272 11 C 0.062750 12 C -0.071513 13 C -0.071387 14 C 0.062404 15 C 1.055251 16 C -0.144767 17 C -0.145404 18 C 1.055545 19 O -0.739314 20 H 0.031506 21 H 0.031575 22 O -0.670346 23 O -0.670443 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056099 2 C 0.056079 11 C 0.072966 12 C -0.030784 13 C -0.030639 14 C 0.072676 15 C 1.055251 16 C -0.113261 17 C -0.113829 18 C 1.055545 19 O -0.739314 22 O -0.670346 23 O -0.670443 Electronic spatial extent (au): = 1915.9147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.0775 Y= 0.0008 Z= -1.9861 Tot= 6.3938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -83.8573 YY= -83.7663 ZZ= -68.8572 XY= 0.0030 XZ= 2.5696 YZ= 0.0024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0304 YY= -4.9394 ZZ= 9.9698 XY= 0.0030 XZ= 2.5696 YZ= 0.0024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.6357 YYY= 0.0178 ZZZ= 1.0182 XYY= 32.0267 XXY= -0.0136 XXZ= -13.1011 XZZ= 1.4747 YZZ= -0.0019 YYZ= -4.9125 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1274.4366 YYYY= -888.9859 ZZZZ= -411.5753 XXXY= 0.0420 XXXZ= -5.4770 YYYX= 0.0095 YYYZ= 0.0068 ZZZX= -3.8205 ZZZY= 0.0079 XXYY= -387.6960 XXZZ= -256.6784 YYZZ= -192.7518 XXYZ= -0.0032 YYXZ= 0.6041 ZZXY= -0.0018 N-N= 8.096879679662D+02 E-N=-3.047675063637D+03 KE= 6.090165464933D+02 Exact polarizability: 125.627 -0.009 125.306 -4.691 0.005 84.471 Approx polarizability: 224.740 -0.046 254.447 -10.888 0.018 126.048 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -448.3175 -13.5771 -10.8864 -0.0009 -0.0008 -0.0004 Low frequencies --- 5.1598 49.3653 109.1423 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.0005928 21.1391331 8.0492265 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -448.3174 49.2090 109.1391 Red. masses -- 7.7370 4.5722 5.7032 Frc consts -- 0.9162 0.0065 0.0400 IR Inten -- 6.2252 0.6365 0.0208 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.10 0.19 0.05 0.07 0.00 0.05 2 6 0.02 0.00 0.02 0.10 0.19 -0.05 -0.07 0.00 -0.05 3 1 -0.03 -0.01 -0.11 -0.17 0.34 0.03 0.07 -0.07 -0.04 4 1 -0.11 0.03 0.17 -0.18 0.15 0.11 0.02 0.12 0.16 5 1 -0.11 -0.03 0.17 0.18 0.15 -0.11 -0.02 0.12 -0.16 6 1 -0.03 0.01 -0.11 0.17 0.34 -0.03 -0.07 -0.07 0.04 7 1 0.18 0.06 0.11 0.17 0.04 -0.21 -0.39 -0.05 -0.15 8 1 -0.21 -0.02 -0.16 0.07 -0.20 -0.12 -0.21 0.11 -0.10 9 1 -0.21 0.02 -0.16 -0.07 -0.20 0.12 0.21 0.11 0.10 10 1 0.18 -0.06 0.11 -0.17 0.04 0.21 0.39 -0.05 0.15 11 6 0.33 0.09 0.18 0.10 0.04 -0.11 -0.27 -0.03 -0.13 12 6 -0.02 0.06 0.03 0.04 -0.09 -0.07 -0.12 0.07 -0.06 13 6 -0.02 -0.06 0.03 -0.04 -0.09 0.07 0.12 0.07 0.06 14 6 0.33 -0.09 0.18 -0.10 0.04 0.11 0.27 -0.03 0.13 15 6 -0.04 0.01 -0.02 -0.01 -0.05 -0.09 -0.07 -0.02 -0.05 16 6 -0.29 0.08 -0.24 0.01 0.02 -0.03 -0.06 -0.07 -0.02 17 6 -0.29 -0.08 -0.24 -0.01 0.02 0.03 0.06 -0.07 0.02 18 6 -0.04 -0.01 -0.02 0.01 -0.05 0.09 0.07 -0.02 0.05 19 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 0.03 0.00 20 1 0.11 -0.06 0.03 0.06 0.06 -0.04 0.03 -0.10 0.04 21 1 0.11 0.06 0.03 -0.06 0.06 0.04 -0.03 -0.10 -0.04 22 8 0.02 0.00 0.01 -0.02 -0.07 -0.19 -0.21 0.02 -0.10 23 8 0.02 0.00 0.01 0.02 -0.07 0.19 0.21 0.02 0.10 4 5 6 A A A Frequencies -- 137.7182 156.6396 178.8869 Red. masses -- 8.0166 7.0251 14.0014 Frc consts -- 0.0896 0.1016 0.2640 IR Inten -- 6.2048 0.2313 0.4245 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.00 0.05 0.00 0.07 -0.06 -0.11 0.00 0.00 2 6 0.25 0.00 0.05 0.00 0.07 0.06 -0.11 0.00 0.00 3 1 0.26 0.01 0.10 0.05 0.05 0.04 -0.11 0.01 -0.01 4 1 0.28 0.00 0.01 0.11 0.02 -0.20 -0.12 0.00 0.01 5 1 0.28 0.00 0.01 -0.11 0.02 0.20 -0.12 0.00 0.01 6 1 0.26 -0.01 0.10 -0.05 0.05 -0.04 -0.11 -0.01 -0.01 7 1 0.17 0.01 0.05 0.11 0.14 0.17 -0.05 0.01 0.01 8 1 0.02 0.00 -0.10 0.09 0.18 0.12 -0.04 0.00 0.04 9 1 0.02 0.00 -0.10 -0.09 0.18 -0.12 -0.04 0.00 0.04 10 1 0.17 -0.01 0.05 -0.11 0.14 -0.16 -0.05 -0.01 0.00 11 6 0.16 0.00 0.03 0.16 0.15 0.16 -0.06 0.00 0.01 12 6 0.08 0.00 -0.05 0.06 0.15 0.07 -0.05 0.00 0.03 13 6 0.08 0.00 -0.05 -0.06 0.15 -0.07 -0.05 0.00 0.03 14 6 0.16 0.00 0.03 -0.16 0.15 -0.16 -0.06 0.00 0.01 15 6 -0.11 0.01 0.02 -0.09 -0.08 0.07 0.11 0.01 0.05 16 6 0.04 0.00 0.18 0.06 -0.19 0.11 -0.01 0.00 -0.08 17 6 0.04 0.00 0.18 -0.06 -0.19 -0.11 -0.01 0.00 -0.08 18 6 -0.11 -0.01 0.02 0.09 -0.08 -0.07 0.11 -0.01 0.05 19 8 -0.14 0.00 0.00 0.00 -0.05 0.00 0.58 0.00 0.52 20 1 0.05 0.02 0.17 -0.09 -0.24 0.08 -0.09 0.01 -0.12 21 1 0.05 -0.02 0.17 0.09 -0.24 -0.08 -0.09 -0.01 -0.12 22 8 -0.29 0.02 -0.18 -0.24 -0.05 -0.01 -0.18 0.03 -0.26 23 8 -0.29 -0.02 -0.18 0.24 -0.05 0.01 -0.17 -0.03 -0.26 7 8 9 A A A Frequencies -- 228.7102 241.9397 368.9350 Red. masses -- 1.8684 3.7728 3.2917 Frc consts -- 0.0576 0.1301 0.2640 IR Inten -- 0.0001 2.3122 4.5018 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.02 0.05 -0.12 0.00 -0.15 0.14 0.00 0.04 2 6 -0.16 0.02 -0.05 -0.12 0.00 -0.15 0.14 0.00 0.04 3 1 0.31 -0.14 0.30 -0.16 -0.01 -0.27 0.21 0.00 0.25 4 1 0.41 0.22 -0.11 -0.22 0.02 -0.04 0.32 0.00 -0.14 5 1 -0.41 0.22 0.11 -0.22 -0.01 -0.04 0.32 0.00 -0.14 6 1 -0.31 -0.14 -0.30 -0.16 0.01 -0.27 0.21 0.00 0.25 7 1 0.08 -0.01 -0.03 0.11 0.00 -0.11 -0.18 -0.04 -0.08 8 1 0.09 -0.06 0.06 0.40 0.00 0.20 0.21 -0.01 0.22 9 1 -0.09 -0.06 -0.06 0.40 0.00 0.20 0.21 0.01 0.22 10 1 -0.08 -0.01 0.03 0.11 0.00 -0.11 -0.18 0.04 -0.08 11 6 0.03 -0.01 -0.01 0.08 0.00 -0.09 -0.11 -0.02 -0.04 12 6 0.04 -0.05 0.03 0.22 0.00 0.07 0.07 0.00 0.12 13 6 -0.04 -0.05 -0.03 0.22 0.00 0.07 0.07 0.00 0.12 14 6 -0.03 -0.01 0.01 0.08 0.00 -0.09 -0.11 0.02 -0.04 15 6 0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.06 16 6 0.02 0.02 0.01 -0.03 0.00 0.02 -0.08 -0.01 -0.14 17 6 -0.02 0.02 -0.01 -0.03 0.00 0.02 -0.08 0.01 -0.15 18 6 -0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.06 19 8 0.00 0.00 0.00 -0.03 0.00 0.05 0.06 0.00 -0.03 20 1 0.02 0.02 0.02 -0.06 0.01 0.01 -0.09 0.00 -0.16 21 1 -0.02 0.02 -0.02 -0.06 -0.01 0.01 -0.09 0.00 -0.16 22 8 0.00 0.00 -0.05 -0.07 0.02 0.06 -0.06 0.04 0.07 23 8 0.00 0.00 0.05 -0.07 -0.02 0.06 -0.06 -0.04 0.07 10 11 12 A A A Frequencies -- 394.9169 422.4429 543.4243 Red. masses -- 8.3558 5.8951 3.4813 Frc consts -- 0.7678 0.6198 0.6057 IR Inten -- 5.5047 0.1126 0.0140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.02 -0.03 -0.10 0.04 -0.03 -0.11 0.13 2 6 -0.06 0.00 0.02 0.03 -0.10 -0.04 0.03 -0.11 -0.13 3 1 -0.11 0.00 -0.11 -0.07 -0.06 -0.01 -0.09 -0.06 0.05 4 1 -0.17 -0.01 0.12 -0.08 -0.12 0.07 -0.13 -0.08 0.25 5 1 -0.17 0.01 0.12 0.08 -0.12 -0.07 0.13 -0.08 -0.25 6 1 -0.11 0.00 -0.11 0.07 -0.06 0.01 0.09 -0.06 -0.05 7 1 0.14 0.02 0.11 -0.07 -0.03 0.00 -0.03 0.03 0.05 8 1 -0.21 0.01 -0.19 -0.16 -0.04 -0.19 0.48 0.07 0.20 9 1 -0.21 -0.01 -0.19 0.16 -0.04 0.19 -0.48 0.07 -0.20 10 1 0.14 -0.02 0.11 0.07 -0.03 0.00 0.03 0.03 -0.05 11 6 0.07 0.01 0.06 0.02 -0.02 -0.02 -0.01 0.01 -0.13 12 6 -0.08 0.00 -0.10 -0.07 0.00 -0.10 0.21 0.12 0.04 13 6 -0.08 0.00 -0.10 0.07 0.00 0.10 -0.21 0.12 -0.04 14 6 0.07 -0.01 0.06 -0.02 -0.02 0.02 0.01 0.01 0.13 15 6 0.08 0.03 -0.08 0.13 0.07 0.14 -0.01 0.00 0.03 16 6 0.18 -0.02 -0.06 0.25 -0.02 0.25 -0.02 0.01 0.02 17 6 0.18 0.02 -0.06 -0.25 -0.02 -0.25 0.02 0.01 -0.02 18 6 0.08 -0.03 -0.08 -0.13 0.07 -0.14 0.01 0.00 -0.03 19 8 0.19 0.00 -0.21 0.00 0.05 0.00 0.00 0.00 0.00 20 1 0.23 0.00 -0.06 0.21 -0.15 0.34 0.02 -0.04 0.07 21 1 0.23 0.00 -0.06 -0.21 -0.15 -0.34 -0.02 -0.04 -0.07 22 8 -0.23 0.21 0.23 0.02 0.05 -0.13 0.00 -0.02 -0.01 23 8 -0.23 -0.21 0.23 -0.02 0.05 0.13 0.00 -0.02 0.01 13 14 15 A A A Frequencies -- 566.6382 592.9503 599.0668 Red. masses -- 3.8742 4.6740 6.8026 Frc consts -- 0.7329 0.9682 1.4384 IR Inten -- 0.6760 16.4910 1.0237 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.12 -0.09 0.01 0.05 -0.03 0.05 -0.06 -0.19 2 6 -0.01 0.12 0.09 -0.01 0.05 0.03 0.05 0.06 -0.19 3 1 -0.06 0.12 -0.26 -0.05 0.06 -0.15 0.11 0.02 0.04 4 1 -0.16 0.07 0.06 -0.11 0.02 0.08 0.15 0.12 -0.20 5 1 0.16 0.07 -0.06 0.11 0.02 -0.08 0.15 -0.12 -0.20 6 1 0.06 0.12 0.26 0.05 0.06 0.15 0.11 -0.02 0.04 7 1 -0.01 -0.05 -0.08 0.03 -0.02 -0.03 -0.07 0.28 -0.11 8 1 0.17 0.04 0.37 0.17 0.01 0.26 -0.05 -0.20 0.07 9 1 -0.17 0.04 -0.37 -0.17 0.01 -0.26 -0.05 0.20 0.07 10 1 0.01 -0.05 0.08 -0.03 -0.02 0.03 -0.07 -0.28 -0.11 11 6 -0.12 -0.05 0.03 -0.08 -0.03 0.00 -0.02 0.30 -0.02 12 6 0.05 -0.08 0.19 0.04 -0.05 0.12 -0.14 0.03 0.17 13 6 -0.05 -0.08 -0.19 -0.04 -0.05 -0.12 -0.14 -0.03 0.17 14 6 0.12 -0.05 -0.03 0.08 -0.03 0.00 -0.02 -0.30 -0.02 15 6 0.00 0.06 0.09 0.18 -0.10 -0.08 0.07 0.14 0.08 16 6 -0.05 -0.07 0.07 0.19 0.09 -0.03 0.04 0.04 0.03 17 6 0.05 -0.07 -0.07 -0.19 0.09 0.03 0.04 -0.04 0.03 18 6 0.00 0.06 -0.09 -0.18 -0.10 0.08 0.07 -0.14 0.08 19 8 0.00 0.07 0.00 0.00 -0.09 0.00 -0.09 0.00 0.00 20 1 -0.12 -0.21 0.15 0.36 0.24 -0.08 0.01 -0.06 0.10 21 1 0.12 -0.21 -0.15 -0.36 0.24 0.08 0.01 0.06 0.10 22 8 0.06 -0.01 -0.09 -0.12 0.06 0.09 0.03 0.16 -0.05 23 8 -0.06 -0.01 0.09 0.12 0.06 -0.09 0.03 -0.16 -0.05 16 17 18 A A A Frequencies -- 620.1881 707.8801 712.7870 Red. masses -- 8.8668 8.7473 7.4195 Frc consts -- 2.0094 2.5825 2.2210 IR Inten -- 4.1240 39.8084 10.9387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.12 0.00 0.01 -0.01 -0.03 0.00 0.03 2 6 -0.04 -0.04 0.12 0.00 0.01 0.01 -0.03 0.00 0.03 3 1 -0.04 -0.05 0.02 -0.01 0.01 -0.07 0.02 -0.07 0.09 4 1 -0.05 -0.07 0.09 -0.05 -0.01 0.03 0.03 0.03 -0.02 5 1 -0.05 0.07 0.09 0.05 -0.01 -0.03 0.03 -0.03 -0.02 6 1 -0.04 0.05 0.02 0.01 0.01 0.07 0.02 0.07 0.09 7 1 -0.09 -0.23 -0.01 0.12 0.03 0.07 -0.12 -0.08 -0.08 8 1 -0.01 0.13 -0.06 -0.09 -0.02 -0.02 -0.10 0.02 -0.08 9 1 -0.01 -0.13 -0.06 0.09 -0.02 0.02 -0.10 -0.02 -0.08 10 1 -0.09 0.23 -0.01 -0.13 0.03 -0.07 -0.12 0.08 -0.08 11 6 -0.01 -0.22 -0.01 -0.03 0.00 0.00 -0.01 -0.06 -0.02 12 6 0.10 -0.01 -0.09 -0.04 -0.03 0.00 0.03 0.01 0.00 13 6 0.10 0.01 -0.09 0.04 -0.03 0.00 0.03 -0.01 0.00 14 6 -0.01 0.22 -0.01 0.03 0.00 0.00 -0.01 0.06 -0.02 15 6 0.00 0.30 0.05 -0.01 -0.02 0.34 0.33 -0.07 0.32 16 6 -0.02 0.04 -0.06 -0.15 0.35 0.09 -0.08 0.01 -0.09 17 6 -0.02 -0.04 -0.06 0.15 0.35 -0.09 -0.08 -0.01 -0.09 18 6 0.00 -0.30 0.05 0.02 -0.02 -0.33 0.33 0.07 0.32 19 8 -0.17 0.00 0.12 0.00 -0.20 0.00 -0.09 0.00 -0.21 20 1 -0.24 -0.17 0.03 -0.10 0.32 0.14 -0.36 0.01 -0.20 21 1 -0.24 0.17 0.03 0.09 0.32 -0.14 -0.36 -0.01 -0.20 22 8 0.10 0.31 -0.08 -0.13 -0.15 0.02 -0.10 -0.04 -0.06 23 8 0.10 -0.31 -0.08 0.13 -0.15 -0.02 -0.10 0.04 -0.06 19 20 21 A A A Frequencies -- 744.6901 758.7504 825.6580 Red. masses -- 6.6919 1.1740 5.9587 Frc consts -- 2.1865 0.3982 2.3933 IR Inten -- 15.9785 56.3254 85.2572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.01 0.01 0.02 0.01 -0.02 0.00 2 6 0.03 0.00 0.00 -0.01 -0.01 0.02 -0.01 -0.02 0.00 3 1 0.01 0.02 0.15 0.01 -0.01 0.06 -0.01 -0.02 -0.04 4 1 0.06 -0.01 -0.11 0.03 0.00 -0.02 -0.02 -0.04 0.03 5 1 -0.06 -0.01 0.11 0.03 0.00 -0.02 0.02 -0.04 -0.03 6 1 -0.01 0.02 -0.15 0.01 0.01 0.06 0.01 -0.02 0.04 7 1 -0.09 -0.03 -0.02 0.38 0.10 0.24 0.32 0.12 0.19 8 1 -0.03 -0.01 -0.12 0.37 0.06 0.31 0.10 -0.02 0.09 9 1 0.03 -0.01 0.12 0.37 -0.06 0.31 -0.10 -0.02 -0.09 10 1 0.09 -0.03 0.02 0.38 -0.10 0.24 -0.32 0.12 -0.19 11 6 0.04 -0.01 0.01 0.00 0.03 0.00 -0.01 0.06 0.00 12 6 0.03 0.04 -0.04 -0.05 -0.01 -0.05 -0.05 -0.03 -0.01 13 6 -0.03 0.04 0.04 -0.05 0.01 -0.05 0.05 -0.03 0.01 14 6 -0.04 -0.01 -0.01 0.00 -0.03 0.00 0.01 0.06 0.00 15 6 0.35 -0.04 0.20 0.01 0.00 0.01 0.04 -0.18 -0.03 16 6 -0.11 -0.10 -0.21 0.00 -0.02 -0.01 -0.02 0.06 0.00 17 6 0.11 -0.10 0.21 0.00 0.02 -0.01 0.02 0.06 0.00 18 6 -0.35 -0.04 -0.20 0.01 0.00 0.01 -0.04 -0.18 0.03 19 8 0.00 0.07 0.00 -0.01 0.00 0.00 0.00 0.46 0.00 20 1 -0.30 -0.11 -0.29 -0.16 0.00 -0.09 0.34 0.06 0.15 21 1 0.30 -0.10 0.29 -0.16 0.00 -0.09 -0.34 0.06 -0.15 22 8 -0.05 0.06 -0.08 0.00 0.00 0.00 -0.02 -0.16 0.00 23 8 0.05 0.06 0.08 0.00 0.00 0.00 0.02 -0.16 0.00 22 23 24 A A A Frequencies -- 834.7520 844.5936 865.2641 Red. masses -- 2.6343 1.4043 1.6947 Frc consts -- 1.0815 0.5902 0.7475 IR Inten -- 11.0530 4.8906 16.5481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.15 0.15 0.09 0.07 -0.03 -0.03 0.03 -0.04 2 6 -0.01 0.15 0.15 0.09 -0.07 -0.03 0.03 0.03 0.04 3 1 -0.12 -0.05 -0.01 -0.14 0.37 -0.30 0.02 0.03 0.11 4 1 -0.13 -0.22 0.24 -0.26 -0.24 0.17 0.08 0.04 -0.15 5 1 -0.13 0.22 0.24 -0.26 0.24 0.17 -0.07 0.03 0.15 6 1 -0.12 0.05 -0.01 -0.14 -0.37 -0.30 -0.02 0.03 -0.11 7 1 -0.02 0.11 -0.27 -0.02 -0.01 0.10 -0.51 -0.18 -0.26 8 1 0.00 -0.10 -0.15 -0.05 -0.03 -0.01 -0.13 0.00 -0.18 9 1 0.00 0.10 -0.15 -0.05 0.03 -0.01 0.13 0.00 0.18 10 1 -0.02 -0.11 -0.27 -0.02 0.01 0.10 0.51 -0.18 0.26 11 6 0.01 0.13 -0.07 -0.02 -0.01 0.02 0.02 -0.08 0.02 12 6 0.05 0.00 -0.03 -0.02 -0.01 0.03 0.09 0.04 0.01 13 6 0.05 0.00 -0.03 -0.02 0.01 0.03 -0.09 0.04 -0.01 14 6 0.01 -0.13 -0.07 -0.02 0.01 0.02 -0.02 -0.08 -0.01 15 6 -0.02 0.00 -0.02 0.00 -0.01 0.00 -0.02 -0.03 0.00 16 6 0.03 -0.02 -0.02 0.03 -0.02 -0.02 0.04 0.04 0.02 17 6 0.03 0.02 -0.02 0.03 0.02 -0.02 -0.04 0.04 -0.02 18 6 -0.02 0.00 -0.02 0.00 0.01 0.00 0.02 -0.02 0.00 19 8 -0.02 0.00 0.03 -0.03 0.00 0.02 0.00 0.07 0.00 20 1 -0.33 0.08 -0.24 -0.21 0.03 -0.16 -0.05 0.11 -0.07 21 1 -0.33 -0.08 -0.24 -0.21 -0.03 -0.16 0.05 0.11 0.07 22 8 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.04 0.00 23 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.04 0.00 25 26 27 A A A Frequencies -- 866.4276 891.9796 912.5229 Red. masses -- 4.5724 1.2797 2.1639 Frc consts -- 2.0224 0.5999 1.0616 IR Inten -- 3.8232 16.8562 0.2579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.03 -0.02 0.02 -0.03 -0.02 0.03 0.16 2 6 -0.05 -0.02 -0.03 -0.02 -0.02 -0.03 0.02 0.03 -0.16 3 1 0.11 -0.17 0.17 0.07 -0.11 0.08 -0.09 0.21 0.18 4 1 0.18 0.22 -0.17 0.10 0.16 -0.09 -0.07 0.14 0.26 5 1 0.19 -0.22 -0.17 0.10 -0.16 -0.09 0.07 0.14 -0.27 6 1 0.11 0.17 0.18 0.07 0.11 0.08 0.09 0.21 -0.17 7 1 0.16 0.01 0.12 0.14 0.01 0.11 0.05 -0.08 0.19 8 1 -0.22 -0.02 -0.15 -0.24 -0.03 -0.17 -0.14 0.20 0.13 9 1 -0.23 0.02 -0.16 -0.24 0.04 -0.17 0.14 0.20 -0.13 10 1 0.14 -0.01 0.11 0.14 -0.01 0.11 -0.05 -0.08 -0.19 11 6 0.01 -0.01 0.03 0.02 -0.01 0.03 0.01 -0.09 0.08 12 6 0.01 -0.01 0.02 0.03 -0.01 0.03 -0.06 0.02 0.05 13 6 0.01 0.01 0.02 0.03 0.01 0.03 0.07 0.02 -0.05 14 6 0.01 0.02 0.03 0.02 0.01 0.03 -0.01 -0.09 -0.08 15 6 0.01 -0.06 -0.01 -0.03 0.01 -0.02 -0.02 0.00 0.02 16 6 0.20 -0.03 -0.19 -0.01 -0.02 0.05 0.05 0.00 -0.01 17 6 0.20 0.03 -0.19 -0.01 0.02 0.05 -0.05 0.00 0.01 18 6 0.01 0.06 -0.01 -0.03 -0.01 -0.02 0.02 0.00 -0.02 19 8 -0.23 0.00 0.22 0.05 0.00 -0.04 0.00 0.03 0.00 20 1 0.07 -0.05 -0.24 -0.47 0.13 -0.25 -0.26 0.13 -0.24 21 1 0.07 0.05 -0.24 -0.48 -0.13 -0.25 0.26 0.13 0.24 22 8 -0.04 -0.05 0.04 0.02 0.01 0.00 0.00 -0.02 0.00 23 8 -0.04 0.05 0.04 0.02 -0.01 0.00 0.00 -0.02 0.00 28 29 30 A A A Frequencies -- 964.5391 1000.8892 1003.5377 Red. masses -- 1.5546 1.3529 1.8870 Frc consts -- 0.8521 0.7985 1.1196 IR Inten -- 1.8379 1.9002 7.6650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.02 0.01 -0.05 0.01 0.01 -0.04 0.07 2 6 0.04 0.03 -0.02 0.01 0.05 0.01 -0.01 -0.04 -0.08 3 1 -0.01 0.11 0.19 -0.02 0.00 -0.03 -0.03 -0.04 -0.05 4 1 0.05 0.09 -0.05 -0.01 -0.18 -0.03 -0.05 -0.07 0.12 5 1 -0.05 0.09 0.05 -0.02 0.18 -0.03 0.05 -0.07 -0.12 6 1 0.01 0.11 -0.19 -0.03 0.00 -0.03 0.03 -0.04 0.05 7 1 0.03 -0.07 0.14 0.52 0.05 0.09 -0.04 0.08 -0.10 8 1 -0.11 0.11 -0.03 -0.23 -0.10 -0.15 -0.53 -0.12 -0.33 9 1 0.11 0.11 0.03 -0.23 0.10 -0.15 0.53 -0.12 0.33 10 1 -0.03 -0.07 -0.14 0.52 -0.05 0.09 0.04 0.08 0.10 11 6 0.01 -0.08 0.04 -0.03 -0.04 -0.06 0.01 0.10 0.00 12 6 0.01 0.04 0.01 0.00 -0.04 0.06 0.04 -0.04 0.14 13 6 -0.01 0.04 -0.01 0.00 0.04 0.06 -0.04 -0.04 -0.14 14 6 -0.01 -0.08 -0.04 -0.03 0.04 -0.06 -0.01 0.10 0.00 15 6 0.03 -0.01 -0.04 -0.01 0.01 0.02 0.01 0.00 -0.01 16 6 -0.09 0.01 0.01 -0.02 -0.02 -0.01 -0.02 0.00 -0.01 17 6 0.09 0.01 -0.01 -0.02 0.02 -0.01 0.02 0.00 0.01 18 6 -0.03 -0.01 0.04 -0.01 -0.01 0.02 -0.01 0.00 0.01 19 8 0.00 -0.03 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 20 1 0.41 -0.21 0.39 0.14 -0.17 0.17 0.05 -0.05 0.06 21 1 -0.41 -0.21 -0.39 0.14 0.17 0.17 -0.05 -0.05 -0.06 22 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1029.8953 1043.6429 1076.9625 Red. masses -- 2.5937 1.6724 2.0195 Frc consts -- 1.6209 1.0733 1.3801 IR Inten -- 7.2810 2.5244 19.9305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.14 0.06 0.06 0.03 -0.06 0.04 0.00 0.01 2 6 -0.03 -0.14 0.06 -0.06 0.03 0.06 -0.04 0.00 -0.01 3 1 -0.03 0.29 0.23 0.02 0.03 -0.16 -0.01 0.03 -0.10 4 1 0.00 0.10 0.00 -0.06 0.03 0.06 -0.06 -0.02 0.10 5 1 0.00 -0.10 0.00 0.06 0.03 -0.06 0.06 -0.02 -0.10 6 1 -0.03 -0.29 0.23 -0.02 0.03 0.16 0.01 0.03 0.10 7 1 0.00 0.19 0.33 0.44 0.01 0.28 -0.10 -0.03 -0.08 8 1 -0.10 0.03 -0.26 -0.23 -0.02 -0.32 0.03 0.02 0.04 9 1 -0.10 -0.03 -0.26 0.23 -0.02 0.32 -0.04 0.02 -0.04 10 1 0.00 -0.18 0.33 -0.44 0.01 -0.28 0.10 -0.03 0.08 11 6 -0.06 0.13 -0.04 -0.03 -0.08 -0.03 0.03 0.00 0.02 12 6 0.11 0.09 -0.05 0.09 0.06 -0.03 -0.01 0.00 -0.01 13 6 0.11 -0.09 -0.05 -0.09 0.06 0.03 0.01 0.00 0.01 14 6 -0.06 -0.13 -0.04 0.03 -0.08 0.03 -0.03 0.00 -0.02 15 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.08 0.06 0.10 16 6 -0.01 -0.02 -0.01 0.03 -0.02 -0.01 0.05 -0.04 -0.13 17 6 -0.01 0.02 -0.01 -0.03 -0.02 0.01 -0.05 -0.04 0.13 18 6 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.08 0.06 -0.11 19 8 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.09 -0.17 0.15 -0.03 0.05 -0.08 0.63 0.12 -0.04 21 1 0.09 0.17 0.15 0.03 0.05 0.08 -0.62 0.12 0.04 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 -0.01 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 34 35 36 A A A Frequencies -- 1077.7069 1081.9344 1129.1899 Red. masses -- 1.4506 1.9906 1.9029 Frc consts -- 0.9926 1.3729 1.4296 IR Inten -- 20.4778 0.1980 0.8912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 0.15 0.01 0.02 0.02 -0.12 -0.06 2 6 -0.01 -0.02 0.02 -0.15 0.01 -0.02 0.02 0.12 -0.06 3 1 -0.02 0.08 0.06 -0.05 0.13 -0.39 0.00 -0.12 -0.11 4 1 0.01 -0.06 -0.04 -0.23 -0.07 0.36 0.00 -0.24 -0.09 5 1 0.01 0.06 -0.04 0.23 -0.07 -0.36 0.00 0.24 -0.09 6 1 -0.02 -0.08 0.06 0.05 0.13 0.39 0.00 0.12 -0.11 7 1 0.15 0.03 0.03 -0.23 -0.08 -0.10 -0.05 0.04 0.35 8 1 -0.05 0.00 -0.04 0.08 0.00 -0.02 -0.14 0.46 0.07 9 1 -0.05 0.00 -0.04 -0.08 0.00 0.02 -0.14 -0.46 0.07 10 1 0.15 -0.03 0.03 0.23 -0.08 0.10 -0.05 -0.04 0.36 11 6 -0.01 0.00 -0.04 0.08 -0.02 0.06 -0.06 0.00 0.07 12 6 0.01 0.01 0.01 0.01 0.01 -0.06 0.05 0.10 -0.03 13 6 0.01 -0.01 0.01 -0.01 0.01 0.06 0.05 -0.10 -0.03 14 6 -0.01 0.00 -0.04 -0.08 -0.02 -0.06 -0.06 0.00 0.07 15 6 0.05 -0.03 -0.04 0.04 -0.03 -0.04 0.01 0.00 0.00 16 6 -0.04 0.08 0.04 -0.05 0.02 0.03 -0.01 0.00 0.00 17 6 -0.04 -0.08 0.04 0.05 0.02 -0.03 -0.01 0.00 0.00 18 6 0.05 0.03 -0.04 -0.04 -0.03 0.04 0.01 0.00 0.00 19 8 -0.04 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.25 0.57 -0.21 -0.08 -0.10 0.11 0.02 0.03 -0.01 21 1 0.26 -0.57 -0.21 0.08 -0.10 -0.11 0.02 -0.03 -0.01 22 8 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5474 1212.5068 1220.0244 Red. masses -- 1.2024 1.2162 2.8290 Frc consts -- 1.0228 1.0535 2.4810 IR Inten -- 0.7374 56.1927 198.2533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.01 -0.01 2 6 0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.01 3 1 -0.01 0.05 0.04 -0.05 0.28 0.20 -0.05 0.24 0.17 4 1 0.01 0.11 0.04 0.02 -0.03 -0.06 0.04 -0.01 -0.07 5 1 -0.01 0.11 -0.04 0.02 0.03 -0.06 0.04 0.01 -0.07 6 1 0.01 0.05 -0.04 -0.05 -0.28 0.20 -0.05 -0.24 0.17 7 1 -0.28 0.05 0.47 0.16 -0.02 -0.35 0.09 -0.02 -0.25 8 1 0.16 -0.35 -0.15 -0.16 0.40 0.16 -0.09 0.17 0.06 9 1 -0.16 -0.35 0.15 -0.16 -0.40 0.16 -0.09 -0.17 0.06 10 1 0.28 0.05 -0.47 0.16 0.02 -0.35 0.09 0.02 -0.25 11 6 -0.05 0.03 0.05 0.02 0.00 -0.01 0.01 0.00 0.02 12 6 0.03 -0.03 -0.02 -0.01 0.02 0.01 0.01 -0.01 0.00 13 6 -0.03 -0.03 0.02 -0.01 -0.02 0.01 0.01 0.01 0.00 14 6 0.05 0.03 -0.05 0.02 0.00 -0.01 0.01 0.00 0.02 15 6 -0.01 0.00 0.00 -0.05 0.02 0.04 0.15 -0.09 -0.16 16 6 0.00 0.00 0.00 0.04 0.02 -0.02 -0.07 -0.06 0.07 17 6 0.00 0.00 0.00 0.04 -0.02 -0.02 -0.07 0.06 0.07 18 6 0.01 0.00 0.00 -0.05 -0.02 0.04 0.15 0.09 -0.16 19 8 0.00 0.00 0.00 0.02 0.00 -0.02 -0.08 0.00 0.08 20 1 0.01 0.02 -0.01 -0.02 0.03 -0.04 -0.25 -0.33 0.21 21 1 -0.01 0.02 0.01 -0.02 -0.03 -0.04 -0.25 0.33 0.21 22 8 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.04 0.02 23 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 -0.04 0.02 40 41 42 A A A Frequencies -- 1254.4710 1301.1954 1314.0422 Red. masses -- 1.1118 1.0893 1.8447 Frc consts -- 1.0309 1.0866 1.8767 IR Inten -- 3.9884 1.8150 8.8243 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.01 -0.05 0.00 -0.01 0.01 -0.10 -0.07 2 6 0.04 -0.01 0.01 0.05 0.00 0.01 0.01 0.10 -0.06 3 1 0.05 -0.18 -0.19 0.08 -0.44 -0.16 -0.08 0.41 0.28 4 1 -0.11 0.44 0.36 -0.04 0.47 0.20 -0.05 0.29 0.18 5 1 -0.11 -0.44 0.36 0.04 0.47 -0.20 -0.05 -0.28 0.18 6 1 0.05 0.18 -0.19 -0.07 -0.44 0.16 -0.08 -0.42 0.28 7 1 0.14 0.03 -0.10 0.00 -0.01 -0.03 0.06 -0.01 -0.01 8 1 -0.09 0.21 0.07 -0.02 0.04 0.01 0.11 -0.20 -0.10 9 1 -0.09 -0.21 0.07 0.02 0.04 0.00 0.11 0.20 -0.10 10 1 0.14 -0.03 -0.10 0.00 -0.01 0.03 0.06 0.01 -0.01 11 6 -0.04 0.01 -0.02 0.02 0.00 0.01 -0.05 -0.01 0.10 12 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.05 -0.06 -0.05 13 6 0.00 -0.01 0.01 0.00 0.00 0.01 0.05 0.06 -0.05 14 6 -0.04 -0.01 -0.02 -0.02 0.00 -0.01 -0.05 0.01 0.10 15 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.03 16 6 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.01 17 6 -0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 18 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 19 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 0.05 0.02 0.00 -0.01 -0.03 0.02 0.13 0.10 -0.06 21 1 0.05 -0.02 0.00 0.01 -0.03 -0.02 0.13 -0.10 -0.06 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 43 44 45 A A A Frequencies -- 1356.8287 1399.9152 1417.7751 Red. masses -- 1.6065 1.4038 1.4581 Frc consts -- 1.7425 1.6209 1.7269 IR Inten -- 0.9943 2.9262 1.0487 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.09 0.09 0.02 -0.01 -0.06 2 6 0.00 0.00 0.00 0.02 0.09 -0.09 -0.02 -0.01 0.06 3 1 0.01 -0.03 -0.01 0.06 -0.39 -0.27 0.02 0.09 0.05 4 1 -0.01 0.02 0.02 0.06 -0.38 -0.23 -0.04 0.06 0.05 5 1 0.01 0.02 -0.02 -0.06 -0.38 0.23 0.04 0.06 -0.05 6 1 -0.01 -0.03 0.01 -0.06 -0.39 0.27 -0.02 0.09 -0.05 7 1 0.00 0.00 -0.02 -0.08 -0.02 0.17 -0.25 0.04 0.38 8 1 -0.02 0.02 0.00 -0.04 0.12 0.04 -0.22 0.42 0.17 9 1 0.02 0.02 0.00 0.04 0.12 -0.04 0.22 0.42 -0.17 10 1 0.00 0.00 0.02 0.08 -0.02 -0.17 0.25 0.04 -0.38 11 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.05 0.02 -0.10 12 6 0.00 0.00 0.00 0.02 -0.02 -0.02 0.01 -0.06 0.00 13 6 0.00 0.00 0.00 -0.02 -0.02 0.02 -0.01 -0.06 0.00 14 6 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.05 0.02 0.10 15 6 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.09 -0.07 0.11 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.09 -0.07 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.24 0.59 -0.26 0.00 0.00 0.00 -0.01 0.00 0.00 21 1 -0.24 0.59 0.26 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1423.6444 1485.7025 1541.5977 Red. masses -- 2.8832 1.8638 2.7095 Frc consts -- 3.4429 2.4239 3.7938 IR Inten -- 24.0884 6.1468 9.2027 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.01 -0.01 -0.05 0.02 -0.01 -0.05 0.03 2 6 0.01 0.06 -0.01 -0.01 0.05 0.02 0.00 0.04 0.03 3 1 -0.06 0.19 0.11 -0.08 0.21 0.12 -0.19 0.22 -0.24 4 1 -0.02 0.24 0.16 0.03 0.18 0.08 0.26 0.24 -0.14 5 1 -0.02 -0.24 0.16 0.03 -0.18 0.08 0.21 -0.21 -0.11 6 1 -0.06 -0.19 0.11 -0.08 -0.21 0.12 -0.16 -0.19 -0.20 7 1 0.00 -0.02 0.22 -0.28 -0.02 0.44 0.14 -0.07 -0.12 8 1 0.08 -0.11 -0.04 -0.15 0.17 0.14 0.20 -0.24 -0.14 9 1 0.08 0.11 -0.04 -0.15 -0.17 0.14 0.21 0.26 -0.14 10 1 0.00 0.02 0.22 -0.28 0.02 0.44 0.14 0.07 -0.11 11 6 0.00 -0.05 -0.05 0.09 -0.02 -0.13 0.02 -0.07 -0.01 12 6 -0.02 0.06 0.01 -0.04 -0.04 0.04 -0.05 0.23 0.03 13 6 -0.02 -0.06 0.01 -0.04 0.04 0.04 -0.06 -0.24 0.03 14 6 0.00 0.05 -0.05 0.09 0.02 -0.13 0.02 0.07 -0.02 15 6 0.01 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.01 16 6 0.05 0.26 0.00 -0.01 -0.07 0.01 0.00 -0.10 0.01 17 6 0.05 -0.26 0.00 -0.01 0.07 0.01 0.00 0.10 0.01 18 6 0.01 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.01 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.34 -0.20 0.23 0.06 0.04 -0.06 0.04 0.04 -0.10 21 1 -0.34 0.20 0.24 0.06 -0.04 -0.06 0.04 -0.04 -0.10 22 8 -0.02 -0.03 0.02 0.01 0.01 0.00 0.01 0.01 0.00 23 8 -0.02 0.03 0.02 0.01 -0.01 0.00 0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 1541.7820 1570.5637 1586.4620 Red. masses -- 1.2318 1.2614 2.4245 Frc consts -- 1.7252 1.8332 3.5952 IR Inten -- 19.2062 5.8877 8.7175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.04 0.01 0.01 -0.05 -0.01 0.01 0.00 2 6 0.01 -0.04 -0.04 0.01 -0.01 -0.05 0.01 0.01 0.00 3 1 -0.24 0.23 -0.35 0.22 -0.16 0.43 0.13 -0.07 0.35 4 1 0.33 0.23 -0.22 -0.34 -0.18 0.26 -0.22 -0.12 0.17 5 1 -0.35 0.24 0.22 -0.34 0.18 0.26 0.22 -0.12 -0.17 6 1 0.25 0.24 0.36 0.22 0.16 0.43 -0.13 -0.07 -0.35 7 1 0.02 0.03 -0.05 0.01 -0.03 -0.01 0.10 0.08 -0.19 8 1 -0.05 0.17 0.03 0.06 -0.07 -0.03 -0.09 0.37 0.04 9 1 0.04 0.15 -0.02 0.06 0.07 -0.03 0.09 0.37 -0.04 10 1 -0.03 0.02 0.06 0.01 0.03 -0.01 -0.10 0.08 0.19 11 6 -0.03 0.02 0.03 0.02 -0.03 -0.02 -0.10 0.06 0.12 12 6 0.04 -0.04 -0.04 -0.02 0.07 0.02 0.12 -0.09 -0.12 13 6 -0.04 -0.03 0.04 -0.02 -0.07 0.02 -0.12 -0.09 0.11 14 6 0.03 0.02 -0.03 0.02 0.03 -0.02 0.10 0.06 -0.12 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.00 0.00 0.01 0.01 -0.03 -0.01 -0.01 0.00 21 1 0.00 0.00 0.01 0.01 -0.01 -0.03 0.01 -0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1758.5624 1820.8416 3030.6438 Red. masses -- 12.3851 12.2888 1.0725 Frc consts -- 22.5665 24.0051 5.8041 IR Inten -- 488.3338 244.6436 12.1693 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.04 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.04 3 1 0.01 0.02 0.04 -0.01 0.04 0.03 -0.12 -0.04 0.02 4 1 -0.03 -0.01 0.03 -0.01 0.02 0.02 0.48 -0.21 0.45 5 1 0.03 -0.01 -0.03 -0.01 -0.02 0.02 -0.48 -0.21 -0.45 6 1 -0.01 0.02 -0.04 -0.01 -0.04 0.03 0.12 -0.04 -0.02 7 1 -0.05 -0.01 0.01 0.03 0.00 0.02 0.00 0.01 0.00 8 1 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 10 1 0.05 -0.01 -0.01 0.03 0.00 0.02 0.00 0.01 0.00 11 6 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 12 6 -0.01 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 13 6 0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 14 6 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 15 6 0.24 0.49 -0.18 0.21 0.53 -0.16 0.00 0.00 0.00 16 6 -0.03 -0.07 0.04 -0.04 -0.05 0.03 0.00 0.00 0.00 17 6 0.03 -0.07 -0.04 -0.04 0.05 0.03 0.00 0.00 0.00 18 6 -0.24 0.49 0.18 0.21 -0.53 -0.16 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 20 1 0.04 0.14 -0.07 0.06 0.14 -0.03 0.00 0.00 0.00 21 1 -0.04 0.14 0.07 0.06 -0.14 -0.03 0.00 0.00 0.00 22 8 -0.12 -0.33 0.09 -0.11 -0.31 0.08 0.00 0.00 0.00 23 8 0.12 -0.33 -0.09 -0.11 0.31 0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3048.9903 3105.2972 3119.3839 Red. masses -- 1.0694 1.0890 1.0920 Frc consts -- 5.8576 6.1873 6.2606 IR Inten -- 28.0239 3.0138 7.6878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 -0.06 -0.02 0.01 -0.06 -0.02 0.01 2 6 -0.03 -0.02 -0.04 0.06 -0.02 -0.01 -0.06 0.02 0.01 3 1 -0.17 -0.06 0.04 0.62 0.25 -0.21 0.60 0.24 -0.21 4 1 0.47 -0.20 0.44 0.06 -0.04 0.08 0.11 -0.06 0.12 5 1 0.47 0.21 0.44 -0.06 -0.04 -0.08 0.11 0.06 0.12 6 1 -0.17 0.06 0.04 -0.62 0.25 0.21 0.60 -0.24 -0.21 7 1 0.00 -0.02 0.00 0.00 -0.03 0.00 -0.01 0.04 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.02 0.00 0.00 -0.03 0.00 -0.01 -0.04 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3183.0726 3192.6694 3203.2167 Red. masses -- 1.0848 1.0881 1.0931 Frc consts -- 6.4758 6.5346 6.6084 IR Inten -- 0.2559 3.7732 15.2809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.02 0.01 -0.01 4 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 5 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 6 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.02 0.01 0.01 7 1 -0.05 0.36 -0.04 -0.07 0.57 -0.06 -0.08 0.60 -0.06 8 1 -0.31 -0.30 0.42 -0.20 -0.20 0.28 0.19 0.18 -0.26 9 1 0.31 -0.30 -0.42 -0.20 0.20 0.28 -0.19 0.18 0.26 10 1 0.05 0.36 0.04 -0.07 -0.57 -0.06 0.08 0.60 0.06 11 6 0.00 -0.03 0.00 0.01 -0.05 0.01 0.01 -0.05 0.00 12 6 0.03 0.03 -0.04 0.02 0.02 -0.02 -0.02 -0.01 0.02 13 6 -0.03 0.03 0.04 0.02 -0.02 -0.02 0.02 -0.01 -0.02 14 6 0.00 -0.03 0.00 0.01 0.05 0.01 -0.01 -0.05 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3214.5117 3283.0238 3298.5369 Red. masses -- 1.0990 1.0900 1.0992 Frc consts -- 6.6910 6.9218 7.0465 IR Inten -- 18.0247 0.5429 0.0789 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.05 -0.40 0.04 0.00 0.01 0.00 0.00 0.01 0.00 8 1 -0.29 -0.29 0.41 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.29 0.29 0.41 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 0.39 0.04 0.00 0.01 0.00 0.00 -0.01 0.00 11 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.03 -0.05 -0.02 0.04 0.05 17 6 0.00 0.00 0.00 -0.02 -0.03 0.05 -0.02 -0.04 0.05 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 -0.21 0.41 0.53 0.21 -0.41 -0.53 21 1 0.00 0.00 0.00 0.21 0.41 -0.53 0.21 0.41 -0.53 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1541.549252102.732082757.79533 X 1.00000 0.00001 -0.00007 Y -0.00001 1.00000 0.00000 Z 0.00007 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05619 0.04119 0.03141 Rotational constants (GHZ): 1.17073 0.85828 0.65441 1 imaginary frequencies ignored. Zero-point vibrational energy 476539.7 (Joules/Mol) 113.89572 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 70.80 157.03 198.15 225.37 257.38 (Kelvin) 329.06 348.10 530.81 568.20 607.80 781.87 815.26 853.12 861.92 892.31 1018.48 1025.54 1071.44 1091.67 1187.94 1201.02 1215.18 1244.92 1246.59 1283.36 1312.92 1387.75 1440.05 1443.87 1481.79 1501.57 1549.51 1550.58 1556.66 1624.65 1728.76 1744.52 1755.34 1804.90 1872.13 1890.61 1952.17 2014.16 2039.86 2048.30 2137.59 2218.01 2218.28 2259.69 2282.56 2530.18 2619.78 4360.41 4386.81 4467.82 4488.09 4579.73 4593.53 4608.71 4624.96 4723.53 4745.85 Zero-point correction= 0.181504 (Hartree/Particle) Thermal correction to Energy= 0.191848 Thermal correction to Enthalpy= 0.192792 Thermal correction to Gibbs Free Energy= 0.145180 Sum of electronic and zero-point Energies= -612.309477 Sum of electronic and thermal Energies= -612.299134 Sum of electronic and thermal Enthalpies= -612.298190 Sum of electronic and thermal Free Energies= -612.345801 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.386 40.713 100.206 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.570 Vibrational 118.609 34.751 28.198 Vibration 1 0.595 1.978 4.849 Vibration 2 0.606 1.942 3.284 Vibration 3 0.614 1.916 2.835 Vibration 4 0.620 1.895 2.590 Vibration 5 0.629 1.868 2.340 Vibration 6 0.651 1.797 1.889 Vibration 7 0.658 1.776 1.789 Vibration 8 0.741 1.536 1.084 Vibration 9 0.762 1.481 0.982 Vibration 10 0.785 1.421 0.884 Vibration 11 0.899 1.154 0.558 Vibration 12 0.923 1.103 0.511 Vibration 13 0.951 1.047 0.462 Vibration 14 0.957 1.034 0.451 Vibration 15 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.166638D-66 -66.778225 -153.762546 Total V=0 0.510292D+17 16.707819 38.471175 Vib (Bot) 0.166710D-80 -80.778039 -185.998309 Vib (Bot) 1 0.420124D+01 0.623377 1.435379 Vib (Bot) 2 0.187695D+01 0.273454 0.629651 Vib (Bot) 3 0.147736D+01 0.169487 0.390259 Vib (Bot) 4 0.129196D+01 0.111250 0.256162 Vib (Bot) 5 0.112321D+01 0.050461 0.116191 Vib (Bot) 6 0.861655D+00 -0.064667 -0.148900 Vib (Bot) 7 0.809735D+00 -0.091657 -0.211049 Vib (Bot) 8 0.493830D+00 -0.306422 -0.705563 Vib (Bot) 9 0.452999D+00 -0.343903 -0.791865 Vib (Bot) 10 0.414875D+00 -0.382082 -0.879777 Vib (Bot) 11 0.290604D+00 -0.536698 -1.235793 Vib (Bot) 12 0.272513D+00 -0.564613 -1.300070 Vib (Bot) 13 0.253649D+00 -0.595766 -1.371803 Vib (Bot) 14 0.249493D+00 -0.602941 -1.388324 Vib (Bot) 15 0.235754D+00 -0.627541 -1.444967 Vib (V=0) 0.510511D+03 2.708005 6.235412 Vib (V=0) 1 0.473089D+01 0.674942 1.554112 Vib (V=0) 2 0.244241D+01 0.387819 0.892986 Vib (V=0) 3 0.205968D+01 0.313800 0.722551 Vib (V=0) 4 0.188534D+01 0.275390 0.634108 Vib (V=0) 5 0.172947D+01 0.237914 0.547816 Vib (V=0) 6 0.149622D+01 0.174995 0.402940 Vib (V=0) 7 0.145167D+01 0.161867 0.372713 Vib (V=0) 8 0.120276D+01 0.080178 0.184617 Vib (V=0) 9 0.117469D+01 0.069924 0.161005 Vib (V=0) 10 0.114971D+01 0.060588 0.139509 Vib (V=0) 11 0.107832D+01 0.032747 0.075402 Vib (V=0) 12 0.106944D+01 0.029157 0.067136 Vib (V=0) 13 0.106066D+01 0.025576 0.058890 Vib (V=0) 14 0.105879D+01 0.024810 0.057127 Vib (V=0) 15 0.105279D+01 0.022343 0.051446 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.107028D+07 6.029498 13.883432 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008798 0.000002272 0.000002992 2 6 -0.000002387 -0.000000932 -0.000000699 3 1 0.000006231 -0.000000390 -0.000001269 4 1 -0.000001175 -0.000001138 0.000002156 5 1 0.000008616 -0.000000810 -0.000004732 6 1 0.000005600 0.000001378 0.000004119 7 1 -0.000001291 0.000002527 0.000001224 8 1 -0.000002902 -0.000000949 -0.000006827 9 1 -0.000001461 0.000000005 -0.000006866 10 1 0.000003808 -0.000002431 0.000004410 11 6 0.000004952 0.000001669 -0.000011468 12 6 -0.000007195 0.000024324 0.000003696 13 6 -0.000008683 -0.000028120 0.000008301 14 6 0.000020864 0.000001196 -0.000033191 15 6 -0.000024061 -0.000022325 0.000000997 16 6 0.000011085 0.000025426 0.000022127 17 6 0.000007886 -0.000026196 -0.000003398 18 6 -0.000016438 0.000031322 0.000016494 19 8 -0.000002719 -0.000000678 0.000000288 20 1 -0.000002927 -0.000004136 0.000002488 21 1 -0.000007244 0.000001203 -0.000003207 22 8 0.000008005 0.000012970 0.000001041 23 8 0.000010233 -0.000016186 0.000001322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033191 RMS 0.000011462 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019850 RMS 0.000004106 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02430 0.00136 0.00257 0.00483 0.01047 Eigenvalues --- 0.01372 0.01393 0.01526 0.01722 0.01783 Eigenvalues --- 0.02130 0.02394 0.02702 0.02936 0.03299 Eigenvalues --- 0.03526 0.03964 0.03972 0.04181 0.04199 Eigenvalues --- 0.04428 0.04765 0.05096 0.05340 0.06139 Eigenvalues --- 0.06361 0.07444 0.07692 0.08425 0.09180 Eigenvalues --- 0.09643 0.10600 0.11162 0.12208 0.12235 Eigenvalues --- 0.12827 0.14706 0.17840 0.18191 0.23109 Eigenvalues --- 0.23554 0.24573 0.25347 0.25549 0.28023 Eigenvalues --- 0.28685 0.32663 0.32907 0.33162 0.34346 Eigenvalues --- 0.34495 0.34715 0.35983 0.36093 0.36123 Eigenvalues --- 0.36130 0.38026 0.38144 0.40370 0.41530 Eigenvalues --- 0.44522 0.80706 0.81418 Eigenvectors required to have negative eigenvalues: R16 R13 D77 D75 D50 1 0.56023 0.56003 0.14823 -0.14817 0.13718 D29 D20 D11 D47 D28 1 -0.13714 0.13029 -0.13026 0.12849 -0.12848 Angle between quadratic step and forces= 73.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030487 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95340 0.00000 0.00000 0.00000 0.00000 2.95340 R2 2.06651 0.00000 0.00000 -0.00001 -0.00001 2.06650 R3 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 R4 2.87106 0.00001 0.00000 0.00003 0.00003 2.87109 R5 2.07645 0.00000 0.00000 0.00000 0.00000 2.07645 R6 2.06650 0.00000 0.00000 0.00000 0.00000 2.06650 R7 2.87105 0.00000 0.00000 0.00004 0.00004 2.87109 R8 2.05400 0.00000 0.00000 0.00001 0.00001 2.05401 R9 2.05306 0.00000 0.00000 0.00000 0.00000 2.05307 R10 2.05306 0.00000 0.00000 0.00001 0.00001 2.05307 R11 2.05400 0.00000 0.00000 0.00001 0.00001 2.05401 R12 2.64178 -0.00001 0.00000 -0.00001 -0.00001 2.64177 R13 4.32860 0.00000 0.00000 -0.00071 -0.00071 4.32789 R14 2.65436 0.00002 0.00000 0.00006 0.00006 2.65442 R15 2.64184 -0.00002 0.00000 -0.00008 -0.00008 2.64177 R16 4.32724 0.00000 0.00000 0.00066 0.00066 4.32790 R17 2.78930 0.00001 0.00000 -0.00003 -0.00003 2.78927 R18 2.71085 0.00000 0.00000 0.00008 0.00008 2.71093 R19 2.31049 -0.00002 0.00000 -0.00003 -0.00003 2.31047 R20 2.65937 -0.00001 0.00000 -0.00006 -0.00006 2.65932 R21 2.03772 0.00000 0.00000 0.00000 0.00000 2.03772 R22 2.78914 0.00001 0.00000 0.00013 0.00013 2.78927 R23 2.03771 0.00000 0.00000 0.00002 0.00002 2.03772 R24 2.71099 0.00000 0.00000 -0.00006 -0.00006 2.71093 R25 2.31050 -0.00002 0.00000 -0.00003 -0.00003 2.31047 A1 1.94575 0.00000 0.00000 0.00004 0.00004 1.94579 A2 1.90353 0.00000 0.00000 0.00000 0.00000 1.90352 A3 1.96944 0.00000 0.00000 -0.00001 -0.00001 1.96943 A4 1.84209 0.00000 0.00000 -0.00007 -0.00007 1.84202 A5 1.93609 0.00000 0.00000 -0.00004 -0.00004 1.93605 A6 1.86013 0.00000 0.00000 0.00009 0.00009 1.86022 A7 1.90354 0.00000 0.00000 -0.00002 -0.00002 1.90352 A8 1.94578 0.00000 0.00000 0.00000 0.00000 1.94579 A9 1.96940 0.00000 0.00000 0.00003 0.00003 1.96943 A10 1.84198 0.00000 0.00000 0.00004 0.00004 1.84202 A11 1.86030 0.00000 0.00000 -0.00009 -0.00009 1.86021 A12 1.93603 0.00000 0.00000 0.00002 0.00002 1.93605 A13 2.02686 0.00000 0.00000 -0.00003 -0.00003 2.02683 A14 2.08176 0.00000 0.00000 -0.00012 -0.00012 2.08164 A15 1.73134 0.00000 0.00000 0.00018 0.00018 1.73152 A16 2.09089 0.00000 0.00000 0.00003 0.00003 2.09092 A17 1.71002 0.00000 0.00000 -0.00002 -0.00002 1.71001 A18 1.65549 0.00000 0.00000 0.00010 0.00010 1.65559 A19 2.09813 0.00000 0.00000 0.00003 0.00003 2.09817 A20 2.09066 0.00000 0.00000 -0.00003 -0.00003 2.09063 A21 2.06968 0.00000 0.00000 -0.00001 -0.00001 2.06967 A22 2.09067 0.00000 0.00000 -0.00003 -0.00003 2.09063 A23 2.09817 0.00000 0.00000 0.00000 0.00000 2.09817 A24 2.06964 0.00000 0.00000 0.00003 0.00003 2.06967 A25 2.02688 0.00000 0.00000 -0.00005 -0.00005 2.02683 A26 2.08151 0.00000 0.00000 0.00014 0.00014 2.08165 A27 1.73191 -0.00001 0.00000 -0.00040 -0.00040 1.73151 A28 2.09091 0.00000 0.00000 0.00001 0.00001 2.09092 A29 1.70982 0.00000 0.00000 0.00019 0.00019 1.71001 A30 1.65563 0.00000 0.00000 -0.00004 -0.00004 1.65559 A31 1.87714 0.00000 0.00000 -0.00001 -0.00001 1.87712 A32 2.28726 0.00000 0.00000 0.00003 0.00003 2.28729 A33 2.11840 0.00000 0.00000 -0.00001 -0.00001 2.11839 A34 1.72519 0.00001 0.00000 0.00028 0.00028 1.72547 A35 1.86670 0.00000 0.00000 -0.00013 -0.00013 1.86656 A36 1.58409 -0.00001 0.00000 -0.00019 -0.00019 1.58390 A37 1.88691 0.00000 0.00000 0.00004 0.00004 1.88695 A38 2.08433 0.00000 0.00000 -0.00004 -0.00004 2.08429 A39 2.19466 0.00000 0.00000 0.00004 0.00004 2.19471 A40 1.86640 0.00000 0.00000 0.00017 0.00017 1.86657 A41 1.72541 0.00000 0.00000 0.00005 0.00005 1.72546 A42 1.58384 0.00000 0.00000 0.00006 0.00006 1.58390 A43 1.88696 0.00000 0.00000 -0.00002 -0.00002 1.88695 A44 2.19474 0.00000 0.00000 -0.00003 -0.00003 2.19471 A45 2.08438 0.00000 0.00000 -0.00010 -0.00010 2.08429 A46 1.87713 0.00000 0.00000 0.00000 0.00000 1.87712 A47 2.28734 0.00000 0.00000 -0.00005 -0.00005 2.28729 A48 2.11833 0.00000 0.00000 0.00006 0.00006 2.11839 A49 1.88957 0.00000 0.00000 0.00001 0.00001 1.88959 D1 2.02612 0.00000 0.00000 0.00102 0.00102 2.02714 D2 -0.00096 0.00000 0.00000 0.00098 0.00098 0.00002 D3 -2.19326 0.00000 0.00000 0.00092 0.00092 -2.19234 D4 -0.00107 0.00000 0.00000 0.00109 0.00109 0.00002 D5 -2.02815 0.00000 0.00000 0.00104 0.00104 -2.02710 D6 2.06274 0.00000 0.00000 0.00098 0.00098 2.06373 D7 -2.06468 0.00000 0.00000 0.00098 0.00098 -2.06370 D8 2.19143 0.00000 0.00000 0.00094 0.00094 2.19237 D9 -0.00087 0.00000 0.00000 0.00088 0.00088 0.00001 D10 -2.98028 0.00000 0.00000 -0.00047 -0.00047 -2.98075 D11 0.59028 0.00000 0.00000 -0.00072 -0.00072 0.58956 D12 -1.17113 0.00000 0.00000 -0.00048 -0.00048 -1.17160 D13 -0.78269 0.00000 0.00000 -0.00046 -0.00046 -0.78315 D14 2.78787 0.00000 0.00000 -0.00071 -0.00071 2.78716 D15 1.02646 0.00000 0.00000 -0.00047 -0.00047 1.02600 D16 1.21408 0.00000 0.00000 -0.00051 -0.00051 1.21356 D17 -1.49854 0.00000 0.00000 -0.00077 -0.00077 -1.49931 D18 3.02323 0.00000 0.00000 -0.00052 -0.00052 3.02271 D19 2.98107 0.00000 0.00000 -0.00034 -0.00034 2.98073 D20 -0.58896 0.00000 0.00000 -0.00061 -0.00061 -0.58958 D21 1.17200 0.00000 0.00000 -0.00041 -0.00041 1.17159 D22 -1.21318 0.00000 0.00000 -0.00040 -0.00040 -1.21358 D23 1.49997 0.00000 0.00000 -0.00067 -0.00067 1.49930 D24 -3.02225 0.00000 0.00000 -0.00047 -0.00047 -3.02273 D25 0.78352 0.00000 0.00000 -0.00039 -0.00039 0.78313 D26 -2.78652 0.00000 0.00000 -0.00066 -0.00066 -2.78718 D27 -1.02555 0.00000 0.00000 -0.00046 -0.00046 -1.02601 D28 -2.75607 0.00000 0.00000 0.00007 0.00007 -2.75600 D29 0.62298 0.00000 0.00000 0.00008 0.00008 0.62306 D30 -0.05878 0.00000 0.00000 -0.00023 -0.00023 -0.05901 D31 -2.96292 0.00000 0.00000 -0.00022 -0.00022 -2.96313 D32 1.72269 0.00000 0.00000 -0.00018 -0.00018 1.72251 D33 -1.18144 0.00000 0.00000 -0.00017 -0.00017 -1.18161 D34 -1.09232 0.00000 0.00000 0.00005 0.00005 -1.09227 D35 0.86439 0.00000 0.00000 0.00011 0.00011 0.86450 D36 2.95799 0.00000 0.00000 0.00002 0.00002 2.95802 D37 3.12714 0.00000 0.00000 0.00004 0.00004 3.12718 D38 -1.19933 0.00000 0.00000 0.00009 0.00009 -1.19924 D39 0.89427 0.00000 0.00000 0.00001 0.00001 0.89428 D40 1.01473 0.00000 0.00000 -0.00001 -0.00001 1.01472 D41 2.97144 0.00000 0.00000 0.00004 0.00004 2.97149 D42 -1.21814 0.00000 0.00000 -0.00004 -0.00004 -1.21818 D43 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D44 -2.90527 0.00000 0.00000 0.00010 0.00010 -2.90517 D45 2.90510 0.00000 0.00000 0.00007 0.00007 2.90518 D46 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D47 2.75577 0.00000 0.00000 0.00023 0.00023 2.75600 D48 0.05903 0.00000 0.00000 -0.00003 -0.00003 0.05901 D49 -1.72229 0.00000 0.00000 -0.00023 -0.00023 -1.72252 D50 -0.62327 0.00000 0.00000 0.00020 0.00020 -0.62307 D51 2.96318 0.00000 0.00000 -0.00005 -0.00005 2.96313 D52 1.18186 -0.00001 0.00000 -0.00025 -0.00025 1.18160 D53 -0.86449 0.00000 0.00000 0.00000 0.00000 -0.86449 D54 1.09216 0.00000 0.00000 0.00011 0.00011 1.09227 D55 -2.95806 0.00000 0.00000 0.00005 0.00005 -2.95801 D56 1.19934 0.00000 0.00000 -0.00010 -0.00010 1.19924 D57 -3.12719 0.00000 0.00000 0.00001 0.00001 -3.12718 D58 -0.89423 0.00000 0.00000 -0.00005 -0.00005 -0.89428 D59 -2.97142 0.00000 0.00000 -0.00006 -0.00006 -2.97148 D60 -1.01477 0.00000 0.00000 0.00005 0.00005 -1.01472 D61 1.21819 0.00000 0.00000 -0.00001 -0.00001 1.21818 D62 1.87313 0.00000 0.00000 -0.00006 -0.00006 1.87307 D63 -0.06743 0.00000 0.00000 -0.00004 -0.00004 -0.06747 D64 -2.73585 0.00000 0.00000 -0.00012 -0.00012 -2.73598 D65 -1.23832 0.00000 0.00000 -0.00004 -0.00004 -1.23836 D66 3.10430 0.00000 0.00000 -0.00002 -0.00002 3.10428 D67 0.43588 0.00000 0.00000 -0.00011 -0.00011 0.43578 D68 0.10967 0.00000 0.00000 -0.00009 -0.00009 0.10959 D69 -3.05855 0.00000 0.00000 -0.00010 -0.00010 -3.05865 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.84315 0.00000 0.00000 -0.00013 -0.00013 -1.84328 D72 1.80907 0.00000 0.00000 0.00019 0.00019 1.80926 D73 1.84300 0.00001 0.00000 0.00027 0.00027 1.84328 D74 -0.00015 0.00001 0.00000 0.00015 0.00015 0.00000 D75 -2.63111 0.00001 0.00000 0.00047 0.00047 -2.63064 D76 -1.80960 0.00000 0.00000 0.00033 0.00033 -1.80927 D77 2.63043 0.00000 0.00000 0.00021 0.00021 2.63064 D78 -0.00053 0.00000 0.00000 0.00053 0.00053 0.00000 D79 -1.87267 -0.00001 0.00000 -0.00040 -0.00040 -1.87308 D80 1.23878 0.00000 0.00000 -0.00042 -0.00042 1.23836 D81 0.06767 0.00000 0.00000 -0.00020 -0.00020 0.06747 D82 -3.10406 0.00000 0.00000 -0.00022 -0.00022 -3.10428 D83 2.73645 0.00000 0.00000 -0.00048 -0.00048 2.73597 D84 -0.43528 0.00000 0.00000 -0.00050 -0.00050 -0.43578 D85 -0.10976 0.00000 0.00000 0.00018 0.00018 -0.10959 D86 3.05845 0.00000 0.00000 0.00020 0.00020 3.05865 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001273 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-3.066792D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5629 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0935 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0988 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5193 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0988 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0935 -DE/DX = 0.0 ! ! R7 R(2,11) 1.5193 -DE/DX = 0.0 ! ! R8 R(7,11) 1.0869 -DE/DX = 0.0 ! ! R9 R(8,12) 1.0864 -DE/DX = 0.0 ! ! R10 R(9,13) 1.0864 -DE/DX = 0.0 ! ! R11 R(10,14) 1.0869 -DE/DX = 0.0 ! ! R12 R(11,12) 1.398 -DE/DX = 0.0 ! ! R13 R(11,17) 2.2906 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4046 -DE/DX = 0.0 ! ! R15 R(13,14) 1.398 -DE/DX = 0.0 ! ! R16 R(14,16) 2.2899 -DE/DX = 0.0 ! ! R17 R(15,16) 1.476 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4345 -DE/DX = 0.0 ! ! R19 R(15,22) 1.2227 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4073 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0783 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4759 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0783 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4346 -DE/DX = 0.0 ! ! R25 R(18,23) 1.2227 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.4831 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0642 -DE/DX = 0.0 ! ! A3 A(2,1,14) 112.8404 -DE/DX = 0.0 ! ! A4 A(3,1,4) 105.5443 -DE/DX = 0.0 ! ! A5 A(3,1,14) 110.9299 -DE/DX = 0.0 ! ! A6 A(4,1,14) 106.5775 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.0649 -DE/DX = 0.0 ! ! A8 A(1,2,6) 111.4852 -DE/DX = 0.0 ! ! A9 A(1,2,11) 112.8381 -DE/DX = 0.0 ! ! A10 A(5,2,6) 105.5377 -DE/DX = 0.0 ! ! A11 A(5,2,11) 106.5875 -DE/DX = 0.0 ! ! A12 A(6,2,11) 110.9262 -DE/DX = 0.0 ! ! A13 A(2,11,7) 116.1306 -DE/DX = 0.0 ! ! A14 A(2,11,12) 119.2761 -DE/DX = 0.0 ! ! A15 A(2,11,17) 99.1983 -DE/DX = 0.0 ! ! A16 A(7,11,12) 119.7993 -DE/DX = 0.0 ! ! A17 A(7,11,17) 97.9772 -DE/DX = 0.0 ! ! A18 A(12,11,17) 94.8524 -DE/DX = 0.0 ! ! A19 A(8,12,11) 120.2141 -DE/DX = 0.0 ! ! A20 A(8,12,13) 119.7862 -DE/DX = 0.0 ! ! A21 A(11,12,13) 118.5838 -DE/DX = 0.0 ! ! A22 A(9,13,12) 119.7864 -DE/DX = 0.0 ! ! A23 A(9,13,14) 120.2161 -DE/DX = 0.0 ! ! A24 A(12,13,14) 118.5817 -DE/DX = 0.0 ! ! A25 A(1,14,10) 116.1317 -DE/DX = 0.0 ! ! A26 A(1,14,13) 119.2615 -DE/DX = 0.0 ! ! A27 A(1,14,16) 99.231 -DE/DX = 0.0 ! ! A28 A(10,14,13) 119.8002 -DE/DX = 0.0 ! ! A29 A(10,14,16) 97.9655 -DE/DX = 0.0 ! ! A30 A(13,14,16) 94.8607 -DE/DX = 0.0 ! ! A31 A(16,15,19) 107.552 -DE/DX = 0.0 ! ! A32 A(16,15,22) 131.0505 -DE/DX = 0.0 ! ! A33 A(19,15,22) 121.3756 -DE/DX = 0.0 ! ! A34 A(14,16,15) 98.846 -DE/DX = 0.0 ! ! A35 A(14,16,17) 106.9538 -DE/DX = 0.0 ! ! A36 A(14,16,20) 90.7616 -DE/DX = 0.0 ! ! A37 A(15,16,17) 108.1118 -DE/DX = 0.0 ! ! A38 A(15,16,20) 119.4234 -DE/DX = 0.0 ! ! A39 A(17,16,20) 125.745 -DE/DX = 0.0 ! ! A40 A(11,17,16) 106.9367 -DE/DX = 0.0 ! ! A41 A(11,17,18) 98.8589 -DE/DX = 0.0 ! ! A42 A(11,17,21) 90.7475 -DE/DX = 0.0 ! ! A43 A(16,17,18) 108.115 -DE/DX = 0.0 ! ! A44 A(16,17,21) 125.7493 -DE/DX = 0.0 ! ! A45 A(18,17,21) 119.4263 -DE/DX = 0.0 ! ! A46 A(17,18,19) 107.5514 -DE/DX = 0.0 ! ! A47 A(17,18,23) 131.055 -DE/DX = 0.0 ! ! A48 A(19,18,23) 121.3716 -DE/DX = 0.0 ! ! A49 A(15,19,18) 108.2646 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 116.088 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -0.055 -DE/DX = 0.0 ! ! D3 D(3,1,2,11) -125.6643 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -0.0614 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) -116.2043 -DE/DX = 0.0 ! ! D6 D(4,1,2,11) 118.1864 -DE/DX = 0.0 ! ! D7 D(14,1,2,5) -118.2976 -DE/DX = 0.0 ! ! D8 D(14,1,2,6) 125.5595 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -0.0498 -DE/DX = 0.0 ! ! D10 D(2,1,14,10) -170.7575 -DE/DX = 0.0 ! ! D11 D(2,1,14,13) 33.8208 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -67.1005 -DE/DX = 0.0 ! ! D13 D(3,1,14,10) -44.8451 -DE/DX = 0.0 ! ! D14 D(3,1,14,13) 159.7332 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 58.8119 -DE/DX = 0.0 ! ! D16 D(4,1,14,10) 69.5615 -DE/DX = 0.0 ! ! D17 D(4,1,14,13) -85.8602 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 173.2185 -DE/DX = 0.0 ! ! D19 D(1,2,11,7) 170.803 -DE/DX = 0.0 ! ! D20 D(1,2,11,12) -33.7452 -DE/DX = 0.0 ! ! D21 D(1,2,11,17) 67.1506 -DE/DX = 0.0 ! ! D22 D(5,2,11,7) -69.51 -DE/DX = 0.0 ! ! D23 D(5,2,11,12) 85.9418 -DE/DX = 0.0 ! ! D24 D(5,2,11,17) -173.1623 -DE/DX = 0.0 ! ! D25 D(6,2,11,7) 44.8925 -DE/DX = 0.0 ! ! D26 D(6,2,11,12) -159.6557 -DE/DX = 0.0 ! ! D27 D(6,2,11,17) -58.7599 -DE/DX = 0.0 ! ! D28 D(2,11,12,8) -157.911 -DE/DX = 0.0 ! ! D29 D(2,11,12,13) 35.6943 -DE/DX = 0.0 ! ! D30 D(7,11,12,8) -3.3678 -DE/DX = 0.0 ! ! D31 D(7,11,12,13) -169.7625 -DE/DX = 0.0 ! ! D32 D(17,11,12,8) 98.703 -DE/DX = 0.0 ! ! D33 D(17,11,12,13) -67.6918 -DE/DX = 0.0 ! ! D34 D(2,11,17,16) -62.5853 -DE/DX = 0.0 ! ! D35 D(2,11,17,18) 49.5262 -DE/DX = 0.0 ! ! D36 D(2,11,17,21) 169.4806 -DE/DX = 0.0 ! ! D37 D(7,11,17,16) 179.172 -DE/DX = 0.0 ! ! D38 D(7,11,17,18) -68.7165 -DE/DX = 0.0 ! ! D39 D(7,11,17,21) 51.2379 -DE/DX = 0.0 ! ! D40 D(12,11,17,16) 58.1397 -DE/DX = 0.0 ! ! D41 D(12,11,17,18) 170.2512 -DE/DX = 0.0 ! ! D42 D(12,11,17,21) -69.7944 -DE/DX = 0.0 ! ! D43 D(8,12,13,9) -0.0043 -DE/DX = 0.0 ! ! D44 D(8,12,13,14) -166.4596 -DE/DX = 0.0 ! ! D45 D(11,12,13,9) 166.4501 -DE/DX = 0.0 ! ! D46 D(11,12,13,14) -0.0052 -DE/DX = 0.0 ! ! D47 D(9,13,14,1) 157.8941 -DE/DX = 0.0 ! ! D48 D(9,13,14,10) 3.3824 -DE/DX = 0.0 ! ! D49 D(9,13,14,16) -98.6798 -DE/DX = 0.0 ! ! D50 D(12,13,14,1) -35.7105 -DE/DX = 0.0 ! ! D51 D(12,13,14,10) 169.7777 -DE/DX = 0.0 ! ! D52 D(12,13,14,16) 67.7155 -DE/DX = 0.0 ! ! D53 D(1,14,16,15) -49.5316 -DE/DX = 0.0 ! ! D54 D(1,14,16,17) 62.5763 -DE/DX = 0.0 ! ! D55 D(1,14,16,20) -169.4844 -DE/DX = 0.0 ! ! D56 D(10,14,16,15) 68.7172 -DE/DX = 0.0 ! ! D57 D(10,14,16,17) -179.1748 -DE/DX = 0.0 ! ! D58 D(10,14,16,20) -51.2355 -DE/DX = 0.0 ! ! D59 D(13,14,16,15) -170.2499 -DE/DX = 0.0 ! ! D60 D(13,14,16,17) -58.142 -DE/DX = 0.0 ! ! D61 D(13,14,16,20) 69.7973 -DE/DX = 0.0 ! ! D62 D(19,15,16,14) 107.3225 -DE/DX = 0.0 ! ! D63 D(19,15,16,17) -3.8636 -DE/DX = 0.0 ! ! D64 D(19,15,16,20) -156.7528 -DE/DX = 0.0 ! ! D65 D(22,15,16,14) -70.9503 -DE/DX = 0.0 ! ! D66 D(22,15,16,17) 177.8635 -DE/DX = 0.0 ! ! D67 D(22,15,16,20) 24.9744 -DE/DX = 0.0 ! ! D68 D(16,15,19,18) 6.2838 -DE/DX = 0.0 ! ! D69 D(22,15,19,18) -175.2417 -DE/DX = 0.0 ! ! D70 D(14,16,17,11) 0.0001 -DE/DX = 0.0 ! ! D71 D(14,16,17,18) -105.6048 -DE/DX = 0.0 ! ! D72 D(14,16,17,21) 103.6521 -DE/DX = 0.0 ! ! D73 D(15,16,17,11) 105.5963 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) -0.0085 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) -150.7517 -DE/DX = 0.0 ! ! D76 D(20,16,17,11) -103.6824 -DE/DX = 0.0 ! ! D77 D(20,16,17,18) 150.7127 -DE/DX = 0.0 ! ! D78 D(20,16,17,21) -0.0304 -DE/DX = 0.0 ! ! D79 D(11,17,18,19) -107.2963 -DE/DX = 0.0 ! ! D80 D(11,17,18,23) 70.9766 -DE/DX = 0.0 ! ! D81 D(16,17,18,19) 3.8774 -DE/DX = 0.0 ! ! D82 D(16,17,18,23) -177.8497 -DE/DX = 0.0 ! ! D83 D(21,17,18,19) 156.7873 -DE/DX = 0.0 ! ! D84 D(21,17,18,23) -24.9398 -DE/DX = 0.0 ! ! D85 D(17,18,19,15) -6.289 -DE/DX = 0.0 ! ! 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THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 3 minutes 16.0 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 29 15:03:21 2013.