Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10420. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS2.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.41667 0.43473 0.07539 C 0.04533 0.00867 1.46923 C 1.35602 -0.42424 -0.63505 C -0.08831 -1.52482 1.5762 C 1.1396 -1.75432 -0.57675 C -0.0788 -2.20247 0.18546 C -1.40309 0.76887 -1.1149 C -1.35821 -0.70308 -0.79174 O -2.5746 -0.92862 -0.0195 O -2.51165 1.33851 -0.50297 C -3.13439 0.33963 0.35151 H 1.75771 -2.50179 -1.05022 H 2.16326 0.02928 -1.2009 H -0.10704 -3.3067 0.31729 H 0.37433 1.48986 -0.15131 H -1.21126 1.20315 -2.07716 H -1.48034 -1.36902 -1.67174 H -2.88753 0.57072 1.39661 H -4.20472 0.31961 0.10487 H 0.74606 -1.93446 2.17457 H -1.01803 -1.79794 2.10805 H 0.80882 0.37164 2.18643 H -0.90352 0.50086 1.76355 Add virtual bond connecting atoms H15 and C7 Dist= 4.06D+00. Add virtual bond connecting atoms H23 and H18 Dist= 3.82D+00. The following ModRedundant input section has been read: B 6 8 F B 1 7 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5041 estimate D2E/DX2 ! ! R2 R(1,3) 1.4577 estimate D2E/DX2 ! ! R3 R(1,7) 2.2 Frozen ! ! R4 R(1,15) 1.08 estimate D2E/DX2 ! ! R5 R(2,4) 1.543 estimate D2E/DX2 ! ! R6 R(2,22) 1.1086 estimate D2E/DX2 ! ! R7 R(2,23) 1.1087 estimate D2E/DX2 ! ! R8 R(3,5) 1.3488 estimate D2E/DX2 ! ! R9 R(3,13) 1.0851 estimate D2E/DX2 ! ! R10 R(4,6) 1.5471 estimate D2E/DX2 ! ! R11 R(4,20) 1.1055 estimate D2E/DX2 ! ! R12 R(4,21) 1.1054 estimate D2E/DX2 ! ! R13 R(5,6) 1.5054 estimate D2E/DX2 ! ! R14 R(5,12) 1.0793 estimate D2E/DX2 ! ! R15 R(6,8) 2.2 Frozen ! ! R16 R(6,14) 1.1124 estimate D2E/DX2 ! ! R17 R(7,8) 1.5077 estimate D2E/DX2 ! ! R18 R(7,10) 1.3885 estimate D2E/DX2 ! ! R19 R(7,15) 2.1465 estimate D2E/DX2 ! ! R20 R(7,16) 1.073 estimate D2E/DX2 ! ! R21 R(8,9) 1.4584 estimate D2E/DX2 ! ! R22 R(8,17) 1.1103 estimate D2E/DX2 ! ! R23 R(9,11) 1.4351 estimate D2E/DX2 ! ! R24 R(10,11) 1.4545 estimate D2E/DX2 ! ! R25 R(11,18) 1.0984 estimate D2E/DX2 ! ! R26 R(11,19) 1.0986 estimate D2E/DX2 ! ! R27 R(18,23) 2.0189 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3484 estimate D2E/DX2 ! ! A2 A(2,1,15) 117.4892 estimate D2E/DX2 ! ! A3 A(3,1,15) 119.9093 estimate D2E/DX2 ! ! A4 A(1,2,4) 111.5402 estimate D2E/DX2 ! ! A5 A(1,2,22) 109.6791 estimate D2E/DX2 ! ! A6 A(1,2,23) 109.3635 estimate D2E/DX2 ! ! A7 A(4,2,22) 109.8878 estimate D2E/DX2 ! ! A8 A(4,2,23) 110.4058 estimate D2E/DX2 ! ! A9 A(22,2,23) 105.8014 estimate D2E/DX2 ! ! A10 A(1,3,5) 117.1682 estimate D2E/DX2 ! ! A11 A(1,3,13) 119.1592 estimate D2E/DX2 ! ! A12 A(5,3,13) 123.6444 estimate D2E/DX2 ! ! A13 A(2,4,6) 111.8673 estimate D2E/DX2 ! ! A14 A(2,4,20) 109.9026 estimate D2E/DX2 ! ! A15 A(2,4,21) 110.5952 estimate D2E/DX2 ! ! A16 A(6,4,20) 108.6414 estimate D2E/DX2 ! ! A17 A(6,4,21) 109.2367 estimate D2E/DX2 ! ! A18 A(20,4,21) 106.43 estimate D2E/DX2 ! ! A19 A(3,5,6) 116.442 estimate D2E/DX2 ! ! A20 A(3,5,12) 124.8936 estimate D2E/DX2 ! ! A21 A(6,5,12) 118.6491 estimate D2E/DX2 ! ! A22 A(4,6,5) 109.2522 estimate D2E/DX2 ! ! A23 A(4,6,14) 109.1533 estimate D2E/DX2 ! ! A24 A(5,6,14) 112.0883 estimate D2E/DX2 ! ! A25 A(8,7,10) 109.2593 estimate D2E/DX2 ! ! A26 A(8,7,15) 101.9501 estimate D2E/DX2 ! ! A27 A(8,7,16) 125.5945 estimate D2E/DX2 ! ! A28 A(10,7,15) 108.9939 estimate D2E/DX2 ! ! A29 A(10,7,16) 111.8344 estimate D2E/DX2 ! ! A30 A(15,7,16) 96.8105 estimate D2E/DX2 ! ! A31 A(7,8,9) 103.8666 estimate D2E/DX2 ! ! A32 A(7,8,17) 114.3565 estimate D2E/DX2 ! ! A33 A(9,8,17) 103.6023 estimate D2E/DX2 ! ! A34 A(8,9,11) 109.0001 estimate D2E/DX2 ! ! A35 A(7,10,11) 108.6014 estimate D2E/DX2 ! ! A36 A(9,11,10) 106.7396 estimate D2E/DX2 ! ! A37 A(9,11,18) 110.135 estimate D2E/DX2 ! ! A38 A(9,11,19) 107.8126 estimate D2E/DX2 ! ! A39 A(10,11,18) 108.5563 estimate D2E/DX2 ! ! A40 A(10,11,19) 107.3226 estimate D2E/DX2 ! ! A41 A(18,11,19) 115.8743 estimate D2E/DX2 ! ! A42 A(1,15,7) 78.3782 estimate D2E/DX2 ! ! A43 A(11,18,23) 112.7372 estimate D2E/DX2 ! ! A44 A(2,23,18) 143.9168 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -37.7602 estimate D2E/DX2 ! ! D2 D(3,1,2,22) 84.2166 estimate D2E/DX2 ! ! D3 D(3,1,2,23) -160.1747 estimate D2E/DX2 ! ! D4 D(15,1,2,4) 169.9929 estimate D2E/DX2 ! ! D5 D(15,1,2,22) -68.0303 estimate D2E/DX2 ! ! D6 D(15,1,2,23) 47.5784 estimate D2E/DX2 ! ! D7 D(2,1,3,5) 45.2111 estimate D2E/DX2 ! ! D8 D(2,1,3,13) -136.6505 estimate D2E/DX2 ! ! D9 D(15,1,3,5) -163.2497 estimate D2E/DX2 ! ! D10 D(15,1,3,13) 14.8887 estimate D2E/DX2 ! ! D11 D(2,1,15,7) -103.9456 estimate D2E/DX2 ! ! D12 D(3,1,15,7) 104.8313 estimate D2E/DX2 ! ! D13 D(1,2,4,6) -11.0409 estimate D2E/DX2 ! ! D14 D(1,2,4,20) 109.7299 estimate D2E/DX2 ! ! D15 D(1,2,4,21) -133.0508 estimate D2E/DX2 ! ! D16 D(22,2,4,6) -132.8971 estimate D2E/DX2 ! ! D17 D(22,2,4,20) -12.1263 estimate D2E/DX2 ! ! D18 D(22,2,4,21) 105.093 estimate D2E/DX2 ! ! D19 D(23,2,4,6) 110.773 estimate D2E/DX2 ! ! D20 D(23,2,4,20) -128.4562 estimate D2E/DX2 ! ! D21 D(23,2,4,21) -11.2369 estimate D2E/DX2 ! ! D22 D(1,2,23,18) 68.5087 estimate D2E/DX2 ! ! D23 D(4,2,23,18) -54.5818 estimate D2E/DX2 ! ! D24 D(22,2,23,18) -173.4299 estimate D2E/DX2 ! ! D25 D(1,3,5,6) 1.7978 estimate D2E/DX2 ! ! D26 D(1,3,5,12) -179.6505 estimate D2E/DX2 ! ! D27 D(13,3,5,6) -176.2494 estimate D2E/DX2 ! ! D28 D(13,3,5,12) 2.3023 estimate D2E/DX2 ! ! D29 D(2,4,6,5) 53.2797 estimate D2E/DX2 ! ! D30 D(2,4,6,14) 176.1648 estimate D2E/DX2 ! ! D31 D(20,4,6,5) -68.2211 estimate D2E/DX2 ! ! D32 D(20,4,6,14) 54.664 estimate D2E/DX2 ! ! D33 D(21,4,6,5) 176.0653 estimate D2E/DX2 ! ! D34 D(21,4,6,14) -61.0496 estimate D2E/DX2 ! ! D35 D(3,5,6,4) -50.3924 estimate D2E/DX2 ! ! D36 D(3,5,6,14) -171.5099 estimate D2E/DX2 ! ! D37 D(12,5,6,4) 130.9613 estimate D2E/DX2 ! ! D38 D(12,5,6,14) 9.8438 estimate D2E/DX2 ! ! D39 D(10,7,8,9) 3.4052 estimate D2E/DX2 ! ! D40 D(10,7,8,17) 115.594 estimate D2E/DX2 ! ! D41 D(15,7,8,9) 118.6412 estimate D2E/DX2 ! ! D42 D(15,7,8,17) -129.1699 estimate D2E/DX2 ! ! D43 D(16,7,8,9) -133.8677 estimate D2E/DX2 ! ! D44 D(16,7,8,17) -21.6789 estimate D2E/DX2 ! ! D45 D(8,7,10,11) 6.5681 estimate D2E/DX2 ! ! D46 D(15,7,10,11) -104.0558 estimate D2E/DX2 ! ! D47 D(16,7,10,11) 150.1002 estimate D2E/DX2 ! ! D48 D(8,7,15,1) 0.5113 estimate D2E/DX2 ! ! D49 D(10,7,15,1) 115.9417 estimate D2E/DX2 ! ! D50 D(16,7,15,1) -128.13 estimate D2E/DX2 ! ! D51 D(7,8,9,11) -12.2589 estimate D2E/DX2 ! ! D52 D(17,8,9,11) -132.0462 estimate D2E/DX2 ! ! D53 D(8,9,11,10) 16.5042 estimate D2E/DX2 ! ! D54 D(8,9,11,18) -101.1559 estimate D2E/DX2 ! ! D55 D(8,9,11,19) 131.5423 estimate D2E/DX2 ! ! D56 D(7,10,11,9) -14.2127 estimate D2E/DX2 ! ! D57 D(7,10,11,18) 104.4821 estimate D2E/DX2 ! ! D58 D(7,10,11,19) -129.5805 estimate D2E/DX2 ! ! D59 D(9,11,18,23) 54.7326 estimate D2E/DX2 ! ! D60 D(10,11,18,23) -61.7977 estimate D2E/DX2 ! ! D61 D(19,11,18,23) 177.4126 estimate D2E/DX2 ! ! D62 D(11,18,23,2) -30.9184 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416673 0.434725 0.075395 2 6 0 0.045334 0.008670 1.469227 3 6 0 1.356022 -0.424243 -0.635048 4 6 0 -0.088311 -1.524823 1.576201 5 6 0 1.139599 -1.754325 -0.576748 6 6 0 -0.078804 -2.202468 0.185460 7 6 0 -1.403092 0.768867 -1.114901 8 6 0 -1.358210 -0.703075 -0.791741 9 8 0 -2.574602 -0.928620 -0.019495 10 8 0 -2.511654 1.338509 -0.502969 11 6 0 -3.134387 0.339627 0.351511 12 1 0 1.757707 -2.501790 -1.050221 13 1 0 2.163256 0.029283 -1.200898 14 1 0 -0.107038 -3.306704 0.317295 15 1 0 0.374329 1.489861 -0.151314 16 1 0 -1.211257 1.203151 -2.077157 17 1 0 -1.480340 -1.369022 -1.671740 18 1 0 -2.887530 0.570719 1.396610 19 1 0 -4.204721 0.319611 0.104874 20 1 0 0.746065 -1.934458 2.174575 21 1 0 -1.018028 -1.797937 2.108046 22 1 0 0.808819 0.371635 2.186432 23 1 0 -0.903518 0.500860 1.763555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504056 0.000000 3 C 1.457715 2.516603 0.000000 4 C 2.519376 1.543018 2.861293 0.000000 5 C 2.395799 2.914032 1.348835 2.489101 0.000000 6 C 2.685591 2.559805 2.427765 1.547079 1.505423 7 C 2.200000 3.058358 3.044089 3.772491 3.622345 8 C 2.279633 2.754722 2.733012 2.809815 2.718529 9 O 3.288684 3.155768 4.010375 3.013859 3.845466 10 O 3.118722 3.492308 4.252488 4.288847 4.785678 11 C 3.563048 3.386657 4.660533 3.775529 4.849047 12 H 3.418845 3.947436 2.156368 3.355643 1.079323 13 H 2.200877 3.408165 1.085126 3.898343 2.149115 14 H 3.785641 3.513100 3.369879 2.181810 2.182498 15 H 1.080047 2.219981 2.204884 3.505234 3.360264 16 H 2.806085 3.947486 3.364374 4.695729 4.065023 17 H 3.147165 3.753850 3.164220 3.537109 2.865580 18 H 3.561160 2.987116 4.808879 3.501310 5.051509 19 H 4.622922 4.474496 5.658857 4.744636 5.773004 20 H 3.182465 2.182724 3.247580 1.105457 2.785156 21 H 3.342876 2.191497 3.879138 1.105362 3.444615 22 H 2.148077 1.108619 2.982214 2.184897 3.502040 23 H 2.144099 1.108693 3.422665 2.191587 3.838907 6 7 8 9 10 6 C 0.000000 7 C 3.503356 0.000000 8 C 2.199995 1.507667 0.000000 9 O 2.809573 2.335340 1.458370 0.000000 10 O 4.351001 1.388475 2.362602 2.318962 0.000000 11 C 3.978241 2.309111 2.355644 1.435080 1.454544 12 H 2.233668 4.548849 3.607094 4.722940 5.768433 13 H 3.453916 3.643243 3.620011 4.976002 4.904688 14 H 1.112436 4.510124 3.094232 3.443484 5.294621 15 H 3.735243 2.146523 2.867195 3.816101 2.911266 16 H 4.242655 1.073005 2.303820 3.261461 2.046319 17 H 2.471462 2.210567 1.110315 2.030093 3.124157 18 H 4.128727 2.924125 2.958082 2.085976 2.083071 19 H 4.836379 3.088496 3.154747 2.056900 2.067390 20 H 2.169981 4.769433 3.839701 4.105177 5.338004 21 H 2.177642 4.138132 3.118206 2.775800 4.345757 22 H 3.379019 3.993638 3.836735 4.243149 4.381012 23 H 3.237054 2.933754 2.861074 2.831114 2.902566 11 12 13 14 15 11 C 0.000000 12 H 5.828472 0.000000 13 H 5.529133 2.567782 0.000000 14 H 4.739382 2.448522 4.311375 0.000000 15 H 3.726521 4.319149 2.536765 4.843382 0.000000 16 H 3.215981 4.857564 3.678741 5.224125 2.511007 17 H 3.122322 3.486316 3.930998 3.097875 3.731583 18 H 1.098442 6.083216 5.705317 4.891877 3.725670 19 H 1.098565 6.696648 6.506955 5.475974 4.733162 20 H 4.853136 3.427039 4.154338 2.461774 4.156189 21 H 3.483327 4.263187 4.940487 2.512582 4.225279 22 H 4.349349 4.430901 3.664111 4.226422 2.627597 23 H 2.645117 4.900547 4.291325 4.150132 2.505542 16 17 18 19 20 16 H 0.000000 17 H 2.617793 0.000000 18 H 3.908570 3.893270 0.000000 19 H 3.808245 3.664709 1.861889 0.000000 20 H 5.634973 4.480037 4.481535 5.820204 0.000000 21 H 5.153619 3.832034 3.100275 4.318763 1.770618 22 H 4.790649 4.812030 3.785030 5.428736 2.306977 23 H 3.916501 3.953535 2.018869 3.698921 2.969989 21 22 23 21 H 0.000000 22 H 2.837350 0.000000 23 H 2.327285 1.768508 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 0.680218 1.030319 0.811819 2 6 0 0.696820 -0.286153 1.539012 3 6 0 1.830662 1.315197 -0.036860 4 6 0 1.301478 -1.407007 0.667817 5 6 0 2.263084 0.322875 -0.841636 6 6 0 1.478624 -0.961428 -0.803078 7 6 0 -1.200233 1.241844 -0.310305 8 6 0 -0.444438 0.098512 -0.938499 9 8 0 -1.329295 -1.046578 -0.757831 10 8 0 -2.375698 0.760584 0.250528 11 6 0 -2.371066 -0.691318 0.163015 12 1 0 3.103976 0.395625 -1.514352 13 1 0 2.271410 2.306535 -0.014764 14 1 0 1.979584 -1.774867 -1.373052 15 1 0 0.130008 1.842508 1.263614 16 1 0 -1.333449 2.214845 -0.742581 17 1 0 -0.335123 0.172669 -2.040928 18 1 0 -2.151745 -1.100815 1.158396 19 1 0 -3.329265 -0.995367 -0.279991 20 1 0 2.288083 -1.704106 1.068291 21 1 0 0.665759 -2.310673 0.700555 22 1 0 1.275239 -0.185906 2.479447 23 1 0 -0.335430 -0.549528 1.846085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9971704 0.9863767 0.9037337 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.2708461847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.102324114797 A.U. after 20 cycles NFock= 19 Conv=0.45D-08 -V/T= 1.0027 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16634 -1.07318 -1.06002 -0.96409 -0.94683 Alpha occ. eigenvalues -- -0.91874 -0.85905 -0.80266 -0.76429 -0.75481 Alpha occ. eigenvalues -- -0.65785 -0.63472 -0.62662 -0.60438 -0.57166 Alpha occ. eigenvalues -- -0.56614 -0.55454 -0.50886 -0.50566 -0.50078 Alpha occ. eigenvalues -- -0.49156 -0.48360 -0.45722 -0.45301 -0.43272 Alpha occ. eigenvalues -- -0.42156 -0.41104 -0.38595 -0.30853 -0.28104 Alpha virt. eigenvalues -- -0.02204 0.00813 0.05239 0.06610 0.07686 Alpha virt. eigenvalues -- 0.10965 0.13682 0.15216 0.15446 0.15746 Alpha virt. eigenvalues -- 0.17491 0.17602 0.17811 0.18327 0.18844 Alpha virt. eigenvalues -- 0.19368 0.20237 0.20535 0.21227 0.22313 Alpha virt. eigenvalues -- 0.22715 0.23133 0.23529 0.23755 0.24215 Alpha virt. eigenvalues -- 0.24358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.065783 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.267099 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.256400 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.249813 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.126326 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.157836 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.037566 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.864717 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.451105 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.386706 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.806342 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867189 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852146 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.871406 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.867289 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.813523 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.856631 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878171 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.862396 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.873245 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.864939 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.857195 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.866175 Mulliken charges: 1 1 C -0.065783 2 C -0.267099 3 C -0.256400 4 C -0.249813 5 C -0.126326 6 C -0.157836 7 C -0.037566 8 C 0.135283 9 O -0.451105 10 O -0.386706 11 C 0.193658 12 H 0.132811 13 H 0.147854 14 H 0.128594 15 H 0.132711 16 H 0.186477 17 H 0.143369 18 H 0.121829 19 H 0.137604 20 H 0.126755 21 H 0.135061 22 H 0.142805 23 H 0.133825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.066927 2 C 0.009531 3 C -0.108546 4 C 0.012002 5 C 0.006485 6 C -0.029242 7 C 0.148911 8 C 0.278652 9 O -0.451105 10 O -0.386706 11 C 0.453090 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1002 Y= 0.4324 Z= 0.6464 Tot= 0.7841 N-N= 3.772708461847D+02 E-N=-6.787776855349D+02 KE=-3.722451775992D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008491195 0.014253164 -0.016648961 2 6 -0.007670136 -0.001632112 -0.004102986 3 6 -0.011578305 0.031477206 0.002331669 4 6 -0.010472778 -0.004309753 -0.014865582 5 6 -0.041553529 -0.029851851 0.021820958 6 6 0.059141567 0.043247128 0.005894105 7 6 0.014656948 -0.074480982 0.027522922 8 6 -0.059616956 -0.010318715 -0.024095689 9 8 0.019450796 0.004018320 -0.004703228 10 8 0.018961543 0.004442314 0.002283485 11 6 -0.001318207 -0.005640264 0.000608754 12 1 -0.001488287 0.000330455 -0.003550560 13 1 -0.002304700 0.000385605 -0.000691290 14 1 -0.022418560 0.014691155 -0.015874486 15 1 0.011999577 0.006934386 0.006280193 16 1 0.011243791 0.004784543 0.007564555 17 1 0.013466933 0.000583031 0.010543651 18 1 0.000691243 0.000191656 0.000286792 19 1 -0.000329503 0.000509410 0.000265344 20 1 0.000094097 -0.000323088 -0.000302899 21 1 -0.000367584 0.000875175 -0.000991198 22 1 0.000764528 0.000460744 -0.001667573 23 1 0.000156326 -0.000627527 0.002092024 ------------------------------------------------------------------- Cartesian Forces: Max 0.074480982 RMS 0.018625528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054911318 RMS 0.012365837 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00384 0.00400 0.00965 0.01195 0.01672 Eigenvalues --- 0.01831 0.01936 0.02141 0.02484 0.02699 Eigenvalues --- 0.02775 0.03501 0.03790 0.03913 0.04462 Eigenvalues --- 0.05043 0.05185 0.05634 0.05748 0.06962 Eigenvalues --- 0.07164 0.07415 0.08737 0.08976 0.09192 Eigenvalues --- 0.09697 0.10219 0.10598 0.11289 0.11454 Eigenvalues --- 0.13445 0.15987 0.15995 0.17325 0.17664 Eigenvalues --- 0.19677 0.20476 0.20663 0.26298 0.26685 Eigenvalues --- 0.28713 0.29427 0.30330 0.31235 0.32343 Eigenvalues --- 0.32567 0.32747 0.32968 0.33086 0.33096 Eigenvalues --- 0.33841 0.34256 0.34916 0.35382 0.35545 Eigenvalues --- 0.36076 0.36356 0.36853 0.38364 0.44571 Eigenvalues --- 0.523381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.78928300D-02 EMin= 3.83605456D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.601 Iteration 1 RMS(Cart)= 0.08121152 RMS(Int)= 0.00498670 Iteration 2 RMS(Cart)= 0.00836810 RMS(Int)= 0.00148709 Iteration 3 RMS(Cart)= 0.00002802 RMS(Int)= 0.00148699 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00148699 Iteration 1 RMS(Cart)= 0.00053522 RMS(Int)= 0.00032797 Iteration 2 RMS(Cart)= 0.00018609 RMS(Int)= 0.00036604 Iteration 3 RMS(Cart)= 0.00008888 RMS(Int)= 0.00040705 Iteration 4 RMS(Cart)= 0.00004302 RMS(Int)= 0.00043069 Iteration 5 RMS(Cart)= 0.00002085 RMS(Int)= 0.00044287 Iteration 6 RMS(Cart)= 0.00001010 RMS(Int)= 0.00044893 Iteration 7 RMS(Cart)= 0.00000490 RMS(Int)= 0.00045190 Iteration 8 RMS(Cart)= 0.00000237 RMS(Int)= 0.00045334 Iteration 9 RMS(Cart)= 0.00000115 RMS(Int)= 0.00045405 Iteration 10 RMS(Cart)= 0.00000056 RMS(Int)= 0.00045439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84225 -0.00077 0.00000 -0.00035 -0.00150 2.84075 R2 2.75468 -0.02719 0.00000 -0.03307 -0.03467 2.72001 R3 4.15740 -0.01515 0.00000 0.00000 0.00000 4.15739 R4 2.04099 -0.03304 0.00000 -0.04955 -0.05026 1.99073 R5 2.91588 -0.01222 0.00000 -0.01673 -0.01811 2.89778 R6 2.09499 -0.00040 0.00000 -0.00058 -0.00058 2.09441 R7 2.09513 -0.00500 0.00000 -0.00253 -0.00352 2.09161 R8 2.54893 0.01020 0.00000 0.00965 0.00835 2.55728 R9 2.05059 -0.00119 0.00000 -0.00162 -0.00162 2.04897 R10 2.92356 -0.02218 0.00000 -0.03815 -0.03741 2.88614 R11 2.08901 0.00003 0.00000 0.00004 0.00004 2.08905 R12 2.08883 -0.00038 0.00000 -0.00055 -0.00055 2.08828 R13 2.84484 -0.04509 0.00000 -0.06944 -0.06894 2.77589 R14 2.03962 0.00048 0.00000 0.00064 0.00064 2.04026 R15 4.15739 -0.03283 0.00000 0.00000 0.00000 4.15739 R16 2.10220 -0.01590 0.00000 -0.02323 -0.02323 2.07897 R17 2.84908 -0.02300 0.00000 -0.03757 -0.03512 2.81396 R18 2.62384 -0.00327 0.00000 -0.00638 -0.00716 2.61668 R19 4.05634 0.02781 0.00000 0.10567 0.11168 4.16802 R20 2.02769 -0.00284 0.00000 -0.00374 -0.00374 2.02395 R21 2.75592 -0.02453 0.00000 -0.03168 -0.03036 2.72556 R22 2.09819 -0.01019 0.00000 -0.01481 -0.01481 2.08338 R23 2.71191 -0.00195 0.00000 -0.00320 -0.00203 2.70988 R24 2.74869 -0.00306 0.00000 -0.00057 -0.00096 2.74773 R25 2.07575 0.00137 0.00000 0.00352 0.00327 2.07903 R26 2.07599 0.00025 0.00000 0.00036 0.00036 2.07634 R27 3.81511 -0.00135 0.00000 0.00670 0.00581 3.82092 A1 2.03066 0.00980 0.00000 0.02307 0.02390 2.05457 A2 2.05057 0.00853 0.00000 0.01799 0.01927 2.06984 A3 2.09281 -0.01424 0.00000 -0.02494 -0.02661 2.06620 A4 1.94674 -0.00311 0.00000 -0.00588 -0.00652 1.94023 A5 1.91426 0.00141 0.00000 0.00341 0.00281 1.91707 A6 1.90875 0.00144 0.00000 0.00494 0.00669 1.91544 A7 1.91790 0.00323 0.00000 0.00828 0.01051 1.92842 A8 1.92694 -0.00280 0.00000 -0.01041 -0.01374 1.91320 A9 1.84658 0.00002 0.00000 0.00005 0.00067 1.84725 A10 2.04497 -0.00932 0.00000 -0.01602 -0.01756 2.02741 A11 2.07972 0.00361 0.00000 0.00539 0.00605 2.08577 A12 2.15800 0.00550 0.00000 0.00987 0.01036 2.16836 A13 1.95245 -0.01001 0.00000 -0.02237 -0.02277 1.92969 A14 1.91816 0.00772 0.00000 0.01911 0.02001 1.93817 A15 1.93025 -0.00237 0.00000 -0.00842 -0.00910 1.92115 A16 1.89615 -0.00023 0.00000 0.00110 0.00171 1.89785 A17 1.90654 0.00630 0.00000 0.01026 0.00980 1.91634 A18 1.85755 -0.00090 0.00000 0.00172 0.00167 1.85922 A19 2.03230 -0.00449 0.00000 -0.01317 -0.01284 2.01946 A20 2.17980 0.00144 0.00000 0.00457 0.00418 2.18399 A21 2.07082 0.00294 0.00000 0.00797 0.00760 2.07841 A22 1.90681 0.02234 0.00000 0.05195 0.05142 1.95823 A23 1.90508 0.00135 0.00000 0.02961 0.02692 1.93201 A24 1.95631 -0.00218 0.00000 0.01773 0.01435 1.97066 A25 1.90694 -0.00465 0.00000 -0.01016 -0.00851 1.89842 A26 1.77936 0.05491 0.00000 0.18542 0.18224 1.96160 A27 2.19204 -0.00245 0.00000 -0.00999 -0.00875 2.18328 A28 1.90230 -0.02508 0.00000 -0.08764 -0.08757 1.81474 A29 1.95188 0.00123 0.00000 -0.00489 -0.00800 1.94388 A30 1.68966 -0.02489 0.00000 -0.07471 -0.07608 1.61358 A31 1.81281 0.01105 0.00000 0.02314 0.02003 1.83285 A32 1.99590 0.00941 0.00000 0.03877 0.03817 2.03406 A33 1.80820 0.00682 0.00000 0.03474 0.03297 1.84117 A34 1.90241 0.00015 0.00000 -0.00333 -0.00253 1.89988 A35 1.89545 0.00018 0.00000 0.00104 -0.00028 1.89517 A36 1.86296 -0.00659 0.00000 -0.00932 -0.00916 1.85379 A37 1.92222 0.01858 0.00000 0.04278 0.04162 1.96384 A38 1.88169 -0.00934 0.00000 -0.02111 -0.02014 1.86155 A39 1.89467 -0.01096 0.00000 -0.02472 -0.02407 1.87060 A40 1.87313 0.00986 0.00000 0.01696 0.01657 1.88970 A41 2.02239 -0.00220 0.00000 -0.00563 -0.00556 2.01683 A42 1.36796 -0.01528 0.00000 -0.04002 -0.04380 1.32416 A43 1.96764 0.00588 0.00000 0.02687 0.02490 1.99253 A44 2.51182 0.00496 0.00000 0.02070 0.01544 2.52726 D1 -0.65904 -0.00039 0.00000 0.00103 -0.00030 -0.65934 D2 1.46986 0.00259 0.00000 0.00993 0.01058 1.48044 D3 -2.79558 0.00423 0.00000 0.01471 0.01679 -2.77879 D4 2.96694 -0.00473 0.00000 -0.02498 -0.02905 2.93788 D5 -1.18735 -0.00174 0.00000 -0.01607 -0.01818 -1.20553 D6 0.83040 -0.00011 0.00000 -0.01130 -0.01197 0.81843 D7 0.78908 -0.00063 0.00000 -0.00400 -0.00250 0.78658 D8 -2.38500 -0.00770 0.00000 -0.02905 -0.02903 -2.41403 D9 -2.84925 0.01068 0.00000 0.03564 0.03957 -2.80967 D10 0.25986 0.00362 0.00000 0.01059 0.01304 0.27290 D11 -1.81419 0.00263 0.00000 0.01557 0.01571 -1.79849 D12 1.82965 -0.00906 0.00000 -0.02573 -0.02787 1.80178 D13 -0.19270 0.00416 0.00000 0.01197 0.01130 -0.18140 D14 1.91515 0.00253 0.00000 0.01163 0.01179 1.92694 D15 -2.32218 0.00471 0.00000 0.02031 0.02050 -2.30167 D16 -2.31949 0.00223 0.00000 0.00588 0.00489 -2.31460 D17 -0.21164 0.00060 0.00000 0.00554 0.00538 -0.20627 D18 1.83422 0.00277 0.00000 0.01422 0.01409 1.84831 D19 1.93335 0.00192 0.00000 0.00701 0.00601 1.93936 D20 -2.24198 0.00029 0.00000 0.00667 0.00649 -2.23549 D21 -0.19612 0.00247 0.00000 0.01535 0.01521 -0.18091 D22 1.19570 -0.00077 0.00000 -0.00622 -0.00572 1.18999 D23 -0.95263 0.00402 0.00000 0.00472 0.00703 -0.94561 D24 -3.02692 0.00164 0.00000 0.00033 0.00139 -3.02553 D25 0.03138 -0.00490 0.00000 -0.01035 -0.01033 0.02105 D26 -3.13549 -0.01049 0.00000 -0.04019 -0.04113 3.10656 D27 -3.07613 0.00257 0.00000 0.01605 0.01772 -3.05841 D28 0.04018 -0.00302 0.00000 -0.01379 -0.01308 0.02710 D29 0.92991 0.00119 0.00000 -0.00174 -0.00016 0.92975 D30 3.07466 0.01365 0.00000 0.07238 0.07392 -3.13461 D31 -1.19068 -0.00191 0.00000 -0.01209 -0.01173 -1.20242 D32 0.95407 0.01054 0.00000 0.06203 0.06235 1.01641 D33 3.07292 -0.00414 0.00000 -0.02031 -0.02006 3.05286 D34 -1.06552 0.00832 0.00000 0.05381 0.05402 -1.01150 D35 -0.87951 -0.00126 0.00000 0.00085 -0.00045 -0.87997 D36 -2.99341 -0.01684 0.00000 -0.08366 -0.08451 -3.07792 D37 2.28571 0.00398 0.00000 0.02876 0.02840 2.31411 D38 0.17181 -0.01160 0.00000 -0.05574 -0.05566 0.11615 D39 0.05943 -0.01552 0.00000 -0.06059 -0.06019 -0.00076 D40 2.01750 0.00334 0.00000 0.01177 0.01159 2.02909 D41 2.07068 -0.01908 0.00000 -0.07372 -0.07168 1.99900 D42 -2.25444 -0.00022 0.00000 -0.00136 0.00010 -2.25434 D43 -2.33643 -0.00788 0.00000 -0.02444 -0.02363 -2.36007 D44 -0.37837 0.01098 0.00000 0.04793 0.04815 -0.33022 D45 0.11463 0.01546 0.00000 0.05694 0.05559 0.17023 D46 -1.81612 -0.03391 0.00000 -0.11105 -0.10714 -1.92325 D47 2.61974 0.00768 0.00000 0.02417 0.02413 2.64387 D48 0.00892 0.00594 0.00000 0.02281 0.02590 0.03483 D49 2.02357 0.01715 0.00000 0.06578 0.06141 2.08497 D50 -2.23629 0.00000 0.00000 0.00117 0.00583 -2.23046 D51 -0.21396 0.00992 0.00000 0.04184 0.04230 -0.17166 D52 -2.30464 -0.00807 0.00000 -0.02570 -0.02552 -2.33016 D53 0.28805 -0.00311 0.00000 -0.01349 -0.01375 0.27430 D54 -1.76550 0.00383 0.00000 -0.00148 -0.00171 -1.76721 D55 2.29585 0.00051 0.00000 -0.00869 -0.00865 2.28720 D56 -0.24806 -0.00738 0.00000 -0.02802 -0.02676 -0.27482 D57 1.82356 0.00515 0.00000 0.00430 0.00456 1.82812 D58 -2.26161 0.00187 0.00000 -0.00729 -0.00692 -2.26852 D59 0.95526 0.01559 0.00000 0.07319 0.07190 1.02716 D60 -1.07857 0.01948 0.00000 0.07479 0.07425 -1.00432 D61 3.09643 0.01652 0.00000 0.07544 0.07463 -3.11212 D62 -0.53963 0.01211 0.00000 0.02320 0.02488 -0.51475 Item Value Threshold Converged? Maximum Force 0.054148 0.000450 NO RMS Force 0.012022 0.000300 NO Maximum Displacement 0.340482 0.001800 NO RMS Displacement 0.080871 0.001200 NO Predicted change in Energy=-4.456761D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.467166 0.460027 0.113048 2 6 0 0.069198 0.021565 1.494773 3 6 0 1.398226 -0.366397 -0.609401 4 6 0 -0.075807 -1.503065 1.571604 5 6 0 1.164375 -1.698854 -0.575309 6 6 0 -0.027509 -2.117608 0.174252 7 6 0 -1.366052 0.624834 -1.092001 8 6 0 -1.505628 -0.834345 -0.829929 9 8 0 -2.708319 -0.959403 -0.043712 10 8 0 -2.423729 1.288264 -0.493227 11 6 0 -3.139519 0.348851 0.354929 12 1 0 1.750337 -2.445864 -1.089403 13 1 0 2.192804 0.099067 -1.181786 14 1 0 -0.138500 -3.210902 0.226285 15 1 0 0.419188 1.485358 -0.123917 16 1 0 -1.118549 1.059418 -2.039091 17 1 0 -1.660516 -1.480323 -1.709806 18 1 0 -2.871430 0.581790 1.396202 19 1 0 -4.209745 0.414477 0.114993 20 1 0 0.730169 -1.948237 2.183410 21 1 0 -1.028261 -1.769108 2.064788 22 1 0 0.815941 0.377906 2.232168 23 1 0 -0.887534 0.500606 1.778077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503260 0.000000 3 C 1.439368 2.518805 0.000000 4 C 2.505181 1.533437 2.867328 0.000000 5 C 2.370802 2.905942 1.353252 2.487090 0.000000 6 C 2.625386 2.515789 2.390308 1.527281 1.468940 7 C 2.199998 3.019152 2.976016 3.645199 3.474126 8 C 2.540968 2.935456 2.949572 2.873837 2.817999 9 O 3.481818 3.323227 4.187526 3.136070 3.978334 10 O 3.067706 3.430942 4.166382 4.191395 4.669487 11 C 3.616496 3.420852 4.693894 3.781035 4.856124 12 H 3.396559 3.948721 2.163000 3.362235 1.079661 13 H 2.187399 3.417554 1.084267 3.910828 2.158240 14 H 3.722281 3.478656 3.339328 2.174976 2.150890 15 H 1.053450 2.210280 2.150164 3.471380 3.301252 16 H 2.739610 3.869894 3.226626 4.548708 3.868134 17 H 3.408046 3.939151 3.436222 3.644101 3.052023 18 H 3.578762 2.995140 4.811597 3.491833 5.037451 19 H 4.677133 4.513040 5.708226 4.784154 5.815827 20 H 3.186739 2.188886 3.278462 1.105478 2.803794 21 H 3.318830 2.176200 3.873851 1.105070 3.432594 22 H 2.149200 1.108312 2.994588 2.183944 3.509454 23 H 2.146900 1.106832 3.417081 2.171688 3.819212 6 7 8 9 10 6 C 0.000000 7 C 3.303950 0.000000 8 C 2.199996 1.489082 0.000000 9 O 2.928429 2.326026 1.442306 0.000000 10 O 4.217508 1.384685 2.337039 2.309775 0.000000 11 C 3.975006 2.305420 2.339539 1.434007 1.454036 12 H 2.205745 4.375051 3.642201 4.814837 5.632226 13 H 3.417935 3.598603 3.830595 5.141652 4.816709 14 H 1.100145 4.237645 2.938138 3.427261 5.097301 15 H 3.642775 2.205622 3.095866 3.970465 2.873572 16 H 4.022779 1.071028 2.279965 3.253390 2.036066 17 H 2.573426 2.213612 1.102479 2.035957 3.118916 18 H 4.107043 2.908466 2.970945 2.115475 2.066273 19 H 4.889382 3.096397 3.124849 2.041325 2.079252 20 H 2.153945 4.662955 3.914046 4.214388 5.252276 21 H 2.167275 3.976226 3.079131 2.814958 4.223541 22 H 3.342756 3.983989 4.029352 4.403230 4.330358 23 H 3.188564 2.912346 2.994299 2.960709 2.852915 11 12 13 14 15 11 C 0.000000 12 H 5.814397 0.000000 13 H 5.554958 2.584761 0.000000 14 H 4.657736 2.425700 4.286437 0.000000 15 H 3.766343 4.261294 2.487288 4.742206 0.000000 16 H 3.212563 4.628111 3.552788 4.932348 2.492780 17 H 3.129930 3.598762 4.197779 3.009964 3.954172 18 H 1.100173 6.058519 5.703114 4.818935 3.735688 19 H 1.098753 6.719724 6.540164 5.452595 4.757193 20 H 4.857411 3.464055 4.201821 2.485810 4.148498 21 H 3.444819 4.257643 4.940200 2.500108 4.180560 22 H 4.378417 4.458655 3.691691 4.220672 2.633439 23 H 2.668298 4.884924 4.290746 4.091993 2.508952 16 17 18 19 20 16 H 0.000000 17 H 2.617717 0.000000 18 H 3.886124 3.919937 0.000000 19 H 3.822502 3.663157 1.860263 0.000000 20 H 5.503931 4.592543 4.471269 5.853504 0.000000 21 H 4.985031 3.838060 3.061209 4.323376 1.771506 22 H 4.738182 5.012486 3.786438 5.453557 2.328234 23 H 3.864765 4.084961 2.021946 3.716228 2.962784 21 22 23 21 H 0.000000 22 H 2.835272 0.000000 23 H 2.292075 1.767224 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 0.796983 1.062333 0.775158 2 6 0 0.749545 -0.215803 1.565038 3 6 0 1.907862 1.255624 -0.119475 4 6 0 1.245603 -1.401926 0.729294 5 6 0 2.240855 0.197497 -0.894571 6 6 0 1.402283 -0.997994 -0.735245 7 6 0 -1.053341 1.188115 -0.408257 8 6 0 -0.560793 -0.058431 -1.057013 9 8 0 -1.525057 -1.070557 -0.701991 10 8 0 -2.225053 0.903190 0.272375 11 6 0 -2.409742 -0.538914 0.293531 12 1 0 3.026455 0.192605 -1.635163 13 1 0 2.383981 2.228042 -0.177352 14 1 0 1.751333 -1.849426 -1.338192 15 1 0 0.313046 1.913487 1.163873 16 1 0 -1.098314 2.149959 -0.877229 17 1 0 -0.525064 -0.059364 -2.158912 18 1 0 -2.158793 -0.883780 1.307668 19 1 0 -3.432003 -0.760273 -0.042984 20 1 0 2.218768 -1.770863 1.102009 21 1 0 0.537196 -2.246120 0.811005 22 1 0 1.355191 -0.110754 2.487270 23 1 0 -0.286446 -0.407590 1.904178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9660154 0.9790548 0.9108768 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.9459897439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999022 0.033397 -0.013828 0.025452 Ang= 5.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.591893519148E-01 A.U. after 18 cycles NFock= 17 Conv=0.44D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009381734 0.013740153 -0.018051933 2 6 -0.006179143 0.002326009 -0.003854200 3 6 -0.007314703 0.019058460 -0.000507688 4 6 -0.010993419 -0.002618906 -0.010485004 5 6 -0.027701963 -0.018121096 0.008625363 6 6 0.019716607 0.023676917 -0.003176991 7 6 0.026769029 -0.063837194 0.025498847 8 6 -0.018445334 -0.009299365 -0.009235783 9 8 0.017919896 -0.003650474 -0.000349601 10 8 0.007604094 0.007835200 0.005341741 11 6 -0.001824757 0.000618538 0.000583842 12 1 -0.000230613 0.000558236 -0.003294147 13 1 -0.001046002 -0.000311876 -0.001392534 14 1 -0.018930830 0.008172432 -0.011389572 15 1 0.008974604 0.021344711 0.005811914 16 1 0.009443378 0.004065238 0.004601390 17 1 0.011148724 -0.003225005 0.011043785 18 1 0.000889924 -0.004001188 -0.000086488 19 1 -0.000267147 0.002053331 0.000007854 20 1 0.000582720 0.000165310 0.000274267 21 1 -0.000992562 -0.000646572 0.000165890 22 1 0.000954557 0.000435763 -0.001509834 23 1 -0.000695327 0.001661375 0.001378881 ------------------------------------------------------------------- Cartesian Forces: Max 0.063837194 RMS 0.012876161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050575452 RMS 0.009068687 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.31D-02 DEPred=-4.46D-02 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 4.17D-01 DXNew= 5.0454D-01 1.2495D+00 Trust test= 9.68D-01 RLast= 4.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.00402 0.00950 0.01181 0.01688 Eigenvalues --- 0.01772 0.01861 0.02132 0.02256 0.02502 Eigenvalues --- 0.02720 0.03261 0.03779 0.03931 0.04243 Eigenvalues --- 0.04960 0.05331 0.05562 0.05639 0.06811 Eigenvalues --- 0.07148 0.07383 0.08963 0.08989 0.09085 Eigenvalues --- 0.09842 0.10289 0.10861 0.11513 0.11963 Eigenvalues --- 0.13522 0.15947 0.15991 0.17165 0.17668 Eigenvalues --- 0.19593 0.20737 0.22866 0.25930 0.27517 Eigenvalues --- 0.28521 0.29421 0.30608 0.31398 0.32313 Eigenvalues --- 0.32532 0.32747 0.32994 0.33086 0.33109 Eigenvalues --- 0.33841 0.34260 0.35118 0.35382 0.36068 Eigenvalues --- 0.36193 0.36829 0.38001 0.39324 0.45284 Eigenvalues --- 0.532181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.88694818D-02 EMin= 3.73352351D-03 Quartic linear search produced a step of 1.06884. Iteration 1 RMS(Cart)= 0.11905782 RMS(Int)= 0.01162489 Iteration 2 RMS(Cart)= 0.01872329 RMS(Int)= 0.00521969 Iteration 3 RMS(Cart)= 0.00023626 RMS(Int)= 0.00521715 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00521715 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00521715 Iteration 1 RMS(Cart)= 0.00022225 RMS(Int)= 0.00015608 Iteration 2 RMS(Cart)= 0.00009119 RMS(Int)= 0.00017425 Iteration 3 RMS(Cart)= 0.00004423 RMS(Int)= 0.00019372 Iteration 4 RMS(Cart)= 0.00002133 RMS(Int)= 0.00020487 Iteration 5 RMS(Cart)= 0.00001028 RMS(Int)= 0.00021057 Iteration 6 RMS(Cart)= 0.00000495 RMS(Int)= 0.00021339 Iteration 7 RMS(Cart)= 0.00000239 RMS(Int)= 0.00021477 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00021543 Iteration 9 RMS(Cart)= 0.00000055 RMS(Int)= 0.00021576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84075 0.00130 -0.00161 0.00542 0.00299 2.84374 R2 2.72001 -0.01052 -0.03706 0.00597 -0.03151 2.68850 R3 4.15739 -0.02886 0.00000 0.00000 0.00001 4.15740 R4 1.99073 -0.00851 -0.05372 0.02987 -0.02201 1.96872 R5 2.89778 0.00286 -0.01935 0.04882 0.02982 2.92760 R6 2.09441 -0.00022 -0.00062 -0.00030 -0.00092 2.09348 R7 2.09161 -0.00411 -0.00376 -0.00445 -0.01164 2.07997 R8 2.55728 0.01610 0.00892 0.04314 0.05167 2.60895 R9 2.04897 -0.00017 -0.00173 0.00160 -0.00013 2.04884 R10 2.88614 -0.00992 -0.03999 -0.00581 -0.04460 2.84154 R11 2.08905 0.00051 0.00004 0.00267 0.00271 2.09176 R12 2.08828 0.00109 -0.00059 0.00664 0.00605 2.09433 R13 2.77589 -0.02102 -0.07369 -0.01332 -0.08690 2.68900 R14 2.04026 0.00106 0.00068 0.00426 0.00495 2.04521 R15 4.15739 -0.05058 0.00000 0.00000 0.00000 4.15739 R16 2.07897 -0.00675 -0.02483 -0.00114 -0.02597 2.05301 R17 2.81396 -0.01767 -0.03754 -0.05579 -0.09312 2.72084 R18 2.61668 0.00470 -0.00766 0.02358 0.01567 2.63234 R19 4.16802 0.01877 0.11937 0.16887 0.28502 4.45304 R20 2.02395 -0.00024 -0.00399 0.00440 0.00040 2.02435 R21 2.72556 -0.01480 -0.03245 -0.03140 -0.06037 2.66519 R22 2.08338 -0.00849 -0.01583 -0.02332 -0.03915 2.04423 R23 2.70988 0.00385 -0.00217 0.02020 0.01970 2.72958 R24 2.74773 -0.00215 -0.00102 0.00399 0.00136 2.74909 R25 2.07903 -0.00075 0.00350 0.00036 0.00349 2.08252 R26 2.07634 0.00038 0.00038 0.00146 0.00184 2.07818 R27 3.82092 -0.00333 0.00621 -0.04293 -0.03967 3.78125 A1 2.05457 0.00087 0.02555 0.00777 0.02075 2.07531 A2 2.06984 0.00726 0.02059 0.02127 0.04522 2.11506 A3 2.06620 -0.00487 -0.02844 0.02943 -0.00694 2.05926 A4 1.94023 0.00158 -0.00696 0.04791 0.03844 1.97866 A5 1.91707 -0.00143 0.00300 -0.01976 -0.01625 1.90082 A6 1.91544 0.00183 0.00715 -0.01399 -0.00543 1.91001 A7 1.92842 0.00151 0.01124 -0.01367 -0.00134 1.92708 A8 1.91320 -0.00518 -0.01469 -0.01942 -0.03503 1.87818 A9 1.84725 0.00168 0.00071 0.01683 0.01838 1.86563 A10 2.02741 -0.00288 -0.01877 0.04574 0.02548 2.05289 A11 2.08577 0.00160 0.00647 -0.01559 -0.00868 2.07709 A12 2.16836 0.00105 0.01107 -0.03007 -0.01852 2.14983 A13 1.92969 -0.00223 -0.02433 0.04110 0.01614 1.94582 A14 1.93817 0.00244 0.02139 -0.02252 -0.00119 1.93699 A15 1.92115 -0.00117 -0.00973 0.00632 -0.00311 1.91804 A16 1.89785 -0.00094 0.00182 -0.01463 -0.01133 1.88653 A17 1.91634 0.00220 0.01048 -0.00306 0.00616 1.92250 A18 1.85922 -0.00018 0.00179 -0.00944 -0.00774 1.85148 A19 2.01946 0.00093 -0.01372 0.05378 0.03900 2.05846 A20 2.18399 -0.00211 0.00447 -0.03841 -0.03369 2.15030 A21 2.07841 0.00109 0.00812 -0.01288 -0.00456 2.07386 A22 1.95823 0.00891 0.05496 0.04653 0.08649 2.04472 A23 1.93201 0.00416 0.02878 0.06555 0.07412 2.00613 A24 1.97066 0.00201 0.01534 0.07267 0.06601 2.03667 A25 1.89842 -0.00098 -0.00910 0.00545 0.00257 1.90099 A26 1.96160 0.03446 0.19478 0.06538 0.25782 2.21943 A27 2.18328 -0.00071 -0.00935 0.01502 0.00775 2.19103 A28 1.81474 -0.01771 -0.09360 -0.08985 -0.18013 1.63461 A29 1.94388 -0.00038 -0.00855 0.02715 0.00734 1.95122 A30 1.61358 -0.01772 -0.08132 -0.05071 -0.13853 1.47505 A31 1.83285 0.00672 0.02141 0.02369 0.03391 1.86676 A32 2.03406 0.01058 0.04079 0.11005 0.14247 2.17654 A33 1.84117 0.00284 0.03524 0.03958 0.05620 1.89737 A34 1.89988 0.00064 -0.00271 -0.00197 -0.00102 1.89886 A35 1.89517 -0.00213 -0.00030 -0.01283 -0.01788 1.87729 A36 1.85379 -0.00421 -0.00980 -0.00125 -0.01316 1.84064 A37 1.96384 0.00784 0.04448 0.00412 0.05163 2.01547 A38 1.86155 -0.00256 -0.02152 0.00828 -0.01287 1.84868 A39 1.87060 -0.00391 -0.02572 -0.00266 -0.02996 1.84064 A40 1.88970 0.00471 0.01771 0.00655 0.02551 1.91521 A41 2.01683 -0.00207 -0.00594 -0.01404 -0.02037 1.99646 A42 1.32416 -0.02247 -0.04681 -0.08090 -0.12833 1.19583 A43 1.99253 0.00201 0.02661 0.01941 0.03945 2.03198 A44 2.52726 -0.00596 0.01650 -0.04669 -0.04008 2.48718 D1 -0.65934 0.00266 -0.00032 0.14009 0.13973 -0.51960 D2 1.48044 0.00465 0.01131 0.14151 0.15271 1.63315 D3 -2.77879 0.00691 0.01795 0.14243 0.16250 -2.61629 D4 2.93788 -0.00358 -0.03105 -0.00264 -0.03496 2.90293 D5 -1.20553 -0.00159 -0.01943 -0.00122 -0.02198 -1.22751 D6 0.81843 0.00067 -0.01279 -0.00029 -0.01219 0.80624 D7 0.78658 -0.00287 -0.00267 -0.12196 -0.12515 0.66143 D8 -2.41403 -0.00709 -0.03103 -0.12145 -0.15144 -2.56548 D9 -2.80967 0.00658 0.04230 0.01830 0.05756 -2.75211 D10 0.27290 0.00236 0.01394 0.01881 0.03127 0.30417 D11 -1.79849 -0.00389 0.01679 -0.05230 -0.03626 -1.83475 D12 1.80178 -0.01170 -0.02979 -0.19029 -0.21650 1.58528 D13 -0.18140 0.00211 0.01208 -0.00011 0.01071 -0.17069 D14 1.92694 0.00105 0.01260 -0.00596 0.00645 1.93339 D15 -2.30167 0.00159 0.02192 -0.02751 -0.00574 -2.30741 D16 -2.31460 0.00180 0.00523 0.00166 0.00565 -2.30895 D17 -0.20627 0.00074 0.00575 -0.00419 0.00140 -0.20487 D18 1.84831 0.00128 0.01506 -0.02574 -0.01079 1.83751 D19 1.93936 0.00195 0.00642 0.00066 0.00464 1.94400 D20 -2.23549 0.00089 0.00694 -0.00519 0.00038 -2.23511 D21 -0.18091 0.00144 0.01625 -0.02675 -0.01181 -0.19272 D22 1.18999 0.00277 -0.00611 0.03980 0.03104 1.22103 D23 -0.94561 0.00298 0.00751 0.00186 0.00950 -0.93611 D24 -3.02553 0.00296 0.00148 0.01867 0.01928 -3.00625 D25 0.02105 -0.00433 -0.01104 -0.04884 -0.05829 -0.03724 D26 3.10656 -0.00605 -0.04396 0.00360 -0.03893 3.06763 D27 -3.05841 0.00010 0.01895 -0.05010 -0.03128 -3.08968 D28 0.02710 -0.00162 -0.01398 0.00234 -0.01192 0.01519 D29 0.92975 -0.00332 -0.00017 -0.15148 -0.15512 0.77463 D30 -3.13461 0.00966 0.07901 0.03419 0.11640 -3.01821 D31 -1.20242 -0.00431 -0.01254 -0.14004 -0.15637 -1.35879 D32 1.01641 0.00866 0.06664 0.04562 0.11515 1.13156 D33 3.05286 -0.00478 -0.02144 -0.11871 -0.14407 2.90879 D34 -1.01150 0.00819 0.05774 0.06695 0.12745 -0.88405 D35 -0.87997 0.00400 -0.00048 0.17656 0.17963 -0.70034 D36 -3.07792 -0.01055 -0.09033 -0.00917 -0.10136 3.10390 D37 2.31411 0.00572 0.03036 0.12854 0.16222 2.47633 D38 0.11615 -0.00883 -0.05949 -0.05719 -0.11877 -0.00262 D39 -0.00076 -0.00958 -0.06434 -0.03364 -0.10320 -0.10396 D40 2.02909 0.00438 0.01239 0.09204 0.10541 2.13450 D41 1.99900 -0.01238 -0.07662 -0.10309 -0.18056 1.81844 D42 -2.25434 0.00157 0.00011 0.02259 0.02805 -2.22629 D43 -2.36007 -0.00677 -0.02526 -0.10509 -0.12889 -2.48895 D44 -0.33022 0.00718 0.05146 0.02059 0.07973 -0.25049 D45 0.17023 0.00825 0.05942 0.00374 0.06441 0.23463 D46 -1.92325 -0.02181 -0.11451 -0.02669 -0.13612 -2.05938 D47 2.64387 0.00575 0.02579 0.06040 0.08684 2.73071 D48 0.03483 0.00556 0.02769 0.02229 0.06066 0.09548 D49 2.08497 0.01094 0.06564 0.00776 0.05494 2.13991 D50 -2.23046 0.00277 0.00623 0.00791 0.03446 -2.19600 D51 -0.17166 0.00750 0.04521 0.05162 0.10177 -0.06989 D52 -2.33016 -0.00960 -0.02728 -0.10766 -0.13140 -2.46156 D53 0.27430 -0.00352 -0.01470 -0.05138 -0.06638 0.20793 D54 -1.76721 -0.00042 -0.00182 -0.04961 -0.04923 -1.81644 D55 2.28720 -0.00130 -0.00924 -0.04065 -0.04931 2.23789 D56 -0.27482 -0.00217 -0.02860 0.03150 0.00425 -0.27057 D57 1.82812 0.00273 0.00488 0.03427 0.04204 1.87016 D58 -2.26852 0.00065 -0.00739 0.01952 0.01391 -2.25462 D59 1.02716 0.00738 0.07685 0.00592 0.08222 1.10938 D60 -1.00432 0.01059 0.07937 0.00682 0.08934 -0.91498 D61 -3.11212 0.00878 0.07977 0.00944 0.09110 -3.02103 D62 -0.51475 0.00828 0.02659 0.00536 0.03071 -0.48404 Item Value Threshold Converged? Maximum Force 0.031785 0.000450 NO RMS Force 0.007412 0.000300 NO Maximum Displacement 0.477336 0.001800 NO RMS Displacement 0.132927 0.001200 NO Predicted change in Energy=-5.071622D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.529032 0.586105 0.217957 2 6 0 0.095585 0.069436 1.563218 3 6 0 1.310640 -0.254682 -0.622411 4 6 0 -0.092792 -1.467858 1.599497 5 6 0 1.010000 -1.602060 -0.637622 6 6 0 -0.027151 -2.063511 0.220391 7 6 0 -1.245569 0.414071 -1.070920 8 6 0 -1.573094 -0.978459 -0.907748 9 8 0 -2.725049 -1.037733 -0.096209 10 8 0 -2.249946 1.185282 -0.490539 11 6 0 -3.065427 0.300637 0.327211 12 1 0 1.500779 -2.311462 -1.291235 13 1 0 2.051303 0.195329 -1.273867 14 1 0 -0.271485 -3.120676 0.165830 15 1 0 0.489570 1.602374 -0.007867 16 1 0 -0.865954 0.863664 -1.966083 17 1 0 -1.684052 -1.684360 -1.719906 18 1 0 -2.810429 0.546995 1.370634 19 1 0 -4.127301 0.435896 0.075176 20 1 0 0.688586 -1.948400 2.218996 21 1 0 -1.060746 -1.718040 2.077764 22 1 0 0.835172 0.386183 2.324763 23 1 0 -0.865366 0.529324 1.839913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504842 0.000000 3 C 1.422692 2.521584 0.000000 4 C 2.552270 1.549218 2.894528 0.000000 5 C 2.398210 2.910971 1.380596 2.497771 0.000000 6 C 2.707362 2.523432 2.402471 1.503677 1.422957 7 C 2.200002 2.975928 2.680036 3.464344 3.056161 8 C 2.852018 3.160418 2.986837 2.952471 2.670996 9 O 3.650287 3.454778 4.144496 3.160570 3.816043 10 O 2.929795 3.311275 3.843001 4.007582 4.291638 11 C 3.607432 3.401935 4.512219 3.685491 4.600028 12 H 3.408496 3.973808 2.171134 3.406973 1.082278 13 H 2.166922 3.448149 1.084198 3.952158 2.172493 14 H 3.792594 3.502035 3.367249 2.195254 2.143346 15 H 1.041804 2.230118 2.121433 3.514126 3.306937 16 H 2.606348 3.743169 2.791721 4.329796 3.371024 17 H 3.715921 4.125750 3.495233 3.687468 2.904484 18 H 3.533015 2.951282 4.647379 3.390806 4.821536 19 H 4.660943 4.492363 5.525824 4.714350 5.572540 20 H 3.233162 2.203035 3.365892 1.106911 2.895432 21 H 3.360857 2.190190 3.880185 1.108271 3.416834 22 H 2.138299 1.107822 3.053296 2.196496 3.572030 23 H 2.139699 1.100674 3.378270 2.154856 3.768020 6 7 8 9 10 6 C 0.000000 7 C 3.048022 0.000000 8 C 2.199995 1.439804 0.000000 9 O 2.903637 2.290558 1.410358 0.000000 10 O 4.000112 1.392976 2.305204 2.307166 0.000000 11 C 3.851198 2.297720 2.321264 1.444429 1.454758 12 H 2.163577 3.875499 3.372337 4.572537 5.190016 13 H 3.413962 3.310348 3.827280 5.071574 4.482673 14 H 1.086404 3.869474 2.726876 3.229132 4.783973 15 H 3.709153 2.356449 3.424188 4.160738 2.812807 16 H 3.748681 1.071242 2.239093 3.250842 2.048439 17 H 2.579502 2.239835 1.081762 2.034255 3.172763 18 H 3.985529 2.903040 3.008161 2.161083 2.045853 19 H 4.804097 3.101353 3.080667 2.041388 2.099065 20 H 2.126018 4.488404 3.979009 4.224026 5.079027 21 H 2.153485 3.807133 3.118134 2.821149 4.054584 22 H 3.342601 3.982578 4.255716 4.534734 4.252345 23 H 3.169897 2.937820 3.213087 3.108482 2.788970 11 12 13 14 15 11 C 0.000000 12 H 5.503877 0.000000 13 H 5.362412 2.566588 0.000000 14 H 4.420129 2.432855 4.296971 0.000000 15 H 3.800631 4.241189 2.453883 4.787126 0.000000 16 H 3.227054 4.017246 3.071843 4.557786 2.493541 17 H 3.168453 3.274166 4.205361 2.759411 4.296316 18 H 1.102020 5.817460 5.545583 4.620563 3.728818 19 H 1.099724 6.410175 6.328739 5.246403 4.762674 20 H 4.767561 3.621215 4.318873 2.551756 4.196013 21 H 3.340395 4.273606 4.957747 2.499162 4.216454 22 H 4.383173 4.560237 3.803358 4.264240 2.653248 23 H 2.679708 4.844873 4.279502 4.059280 2.530134 16 17 18 19 20 16 H 0.000000 17 H 2.687437 0.000000 18 H 3.874912 3.974809 0.000000 19 H 3.871190 3.699631 1.850596 0.000000 20 H 5.276285 4.605875 4.380620 5.785638 0.000000 21 H 4.801649 3.848628 2.948188 4.248948 1.770078 22 H 4.640385 5.195477 3.771821 5.448785 2.341570 23 H 3.820653 4.271177 2.000952 3.709885 2.949167 21 22 23 21 H 0.000000 22 H 2.843109 0.000000 23 H 2.268346 1.774091 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 0.902694 1.192059 0.738925 2 6 0 0.826561 -0.018101 1.630142 3 6 0 1.821844 1.189688 -0.346988 4 6 0 1.176097 -1.340262 0.902275 5 6 0 1.996274 0.005733 -1.035370 6 6 0 1.282105 -1.139326 -0.584140 7 6 0 -0.843097 1.045600 -0.591779 8 6 0 -0.658118 -0.269266 -1.148507 9 8 0 -1.621173 -1.108363 -0.550551 10 8 0 -1.976328 1.037764 0.218226 11 6 0 -2.344583 -0.351318 0.444405 12 1 0 2.620591 -0.081903 -1.915071 13 1 0 2.286587 2.122960 -0.644482 14 1 0 1.406213 -2.050897 -1.161989 15 1 0 0.495466 2.104851 1.032749 16 1 0 -0.743156 1.968108 -1.127081 17 1 0 -0.614978 -0.489589 -2.206716 18 1 0 -2.071010 -0.561079 1.491117 19 1 0 -3.410782 -0.494688 0.216242 20 1 0 2.139361 -1.748837 1.263442 21 1 0 0.411595 -2.109647 1.129974 22 1 0 1.496634 0.133357 2.499240 23 1 0 -0.195179 -0.116695 2.027393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8581482 1.0375163 0.9831382 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.4382935766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996988 0.070904 -0.020204 0.024054 Ang= 8.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.171723965898E-01 A.U. after 18 cycles NFock= 17 Conv=0.26D-08 -V/T= 1.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009424879 -0.027035091 -0.025040075 2 6 -0.004469434 -0.002133980 -0.004414534 3 6 -0.001962212 0.011015590 0.009080171 4 6 -0.008038278 0.006705420 -0.005994922 5 6 -0.004478142 -0.008420805 0.010955795 6 6 0.006236543 0.010064773 -0.018046089 7 6 0.011242489 -0.027807601 0.007533409 8 6 0.005034243 0.003584039 0.006144130 9 8 0.000436512 -0.004542801 0.010299138 10 8 0.000533778 0.007230637 0.004910134 11 6 -0.002194546 0.004798385 -0.002428560 12 1 -0.000759817 0.002110998 -0.004722747 13 1 -0.001608488 -0.001701372 -0.003145549 14 1 -0.010325273 0.001686964 -0.002934293 15 1 0.004083783 0.025557150 0.006789739 16 1 0.006266881 0.004558176 0.003330815 17 1 0.008839722 -0.004777363 0.006480789 18 1 0.001287106 -0.009907903 -0.000297378 19 1 0.000879943 0.002830617 -0.001026282 20 1 0.001081343 0.001155143 0.000617034 21 1 -0.000050946 0.000571854 -0.000016682 22 1 0.000279171 -0.000505074 -0.000656639 23 1 -0.002889499 0.004962245 0.002582596 ------------------------------------------------------------------- Cartesian Forces: Max 0.027807601 RMS 0.008541991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031293499 RMS 0.004933709 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.20D-02 DEPred=-5.07D-02 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 9.23D-01 DXNew= 8.4853D-01 2.7699D+00 Trust test= 8.28D-01 RLast= 9.23D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00371 0.00388 0.00904 0.00926 0.01563 Eigenvalues --- 0.01680 0.01819 0.02070 0.02182 0.02250 Eigenvalues --- 0.02599 0.02870 0.03096 0.03764 0.03939 Eigenvalues --- 0.04672 0.04957 0.05326 0.05567 0.06712 Eigenvalues --- 0.07262 0.07507 0.09014 0.09163 0.09849 Eigenvalues --- 0.09905 0.10496 0.11707 0.13002 0.13313 Eigenvalues --- 0.14402 0.15934 0.16081 0.17235 0.18331 Eigenvalues --- 0.20277 0.20838 0.23162 0.25916 0.27687 Eigenvalues --- 0.28195 0.29423 0.30691 0.31568 0.32292 Eigenvalues --- 0.32538 0.32747 0.32947 0.33086 0.33121 Eigenvalues --- 0.33842 0.34245 0.35252 0.35382 0.36063 Eigenvalues --- 0.36514 0.36834 0.38550 0.39259 0.45479 Eigenvalues --- 0.531831000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.52672401D-02 EMin= 3.71012025D-03 Quartic linear search produced a step of 0.31943. Iteration 1 RMS(Cart)= 0.15164424 RMS(Int)= 0.01259692 Iteration 2 RMS(Cart)= 0.01931336 RMS(Int)= 0.00410813 Iteration 3 RMS(Cart)= 0.00018416 RMS(Int)= 0.00410608 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00410608 Iteration 1 RMS(Cart)= 0.00061738 RMS(Int)= 0.00038365 Iteration 2 RMS(Cart)= 0.00024727 RMS(Int)= 0.00042851 Iteration 3 RMS(Cart)= 0.00011589 RMS(Int)= 0.00047549 Iteration 4 RMS(Cart)= 0.00005470 RMS(Int)= 0.00050179 Iteration 5 RMS(Cart)= 0.00002583 RMS(Int)= 0.00051496 Iteration 6 RMS(Cart)= 0.00001220 RMS(Int)= 0.00052133 Iteration 7 RMS(Cart)= 0.00000576 RMS(Int)= 0.00052437 Iteration 8 RMS(Cart)= 0.00000272 RMS(Int)= 0.00052582 Iteration 9 RMS(Cart)= 0.00000129 RMS(Int)= 0.00052650 Iteration 10 RMS(Cart)= 0.00000061 RMS(Int)= 0.00052683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84374 -0.00280 0.00095 -0.00863 -0.00800 2.83574 R2 2.68850 -0.00718 -0.01007 -0.02133 -0.03267 2.65582 R3 4.15740 -0.01594 0.00000 0.00000 -0.00001 4.15739 R4 1.96872 0.01469 -0.00703 0.04780 0.04022 2.00894 R5 2.92760 -0.00251 0.00953 -0.00315 0.00498 2.93257 R6 2.09348 -0.00041 -0.00030 -0.00146 -0.00176 2.09172 R7 2.07997 0.00290 -0.00372 0.01802 0.01300 2.09297 R8 2.60895 0.00292 0.01651 0.01382 0.03010 2.63905 R9 2.04884 0.00009 -0.00004 0.00054 0.00050 2.04934 R10 2.84154 0.00180 -0.01425 0.00949 -0.00436 2.83718 R11 2.09176 0.00061 0.00087 0.00250 0.00337 2.09513 R12 2.09433 -0.00009 0.00193 0.00072 0.00265 2.09698 R13 2.68900 -0.01060 -0.02776 -0.03770 -0.06442 2.62458 R14 2.04521 0.00112 0.00158 0.00424 0.00582 2.05102 R15 4.15739 -0.03129 0.00000 0.00000 0.00000 4.15739 R16 2.05301 0.00083 -0.00829 0.00307 -0.00522 2.04778 R17 2.72084 -0.00766 -0.02975 -0.03686 -0.06465 2.65619 R18 2.63234 0.00644 0.00500 0.01644 0.02056 2.65290 R19 4.45304 0.00530 0.09104 0.14473 0.24190 4.69495 R20 2.02435 0.00135 0.00013 0.00492 0.00505 2.02940 R21 2.66519 0.00273 -0.01928 -0.00146 -0.01760 2.64759 R22 2.04423 -0.00265 -0.01251 -0.01267 -0.02518 2.01906 R23 2.72958 -0.00136 0.00629 -0.00318 0.00422 2.73379 R24 2.74909 0.00055 0.00044 0.00597 0.00294 2.75203 R25 2.08252 -0.00609 0.00111 -0.02422 -0.02237 2.06015 R26 2.07818 -0.00027 0.00059 -0.00068 -0.00009 2.07809 R27 3.78125 -0.00368 -0.01267 -0.05277 -0.06566 3.71559 A1 2.07531 0.00166 0.00663 0.00596 0.00791 2.08322 A2 2.11506 0.00087 0.01444 -0.02095 -0.00270 2.11235 A3 2.05926 -0.00278 -0.00222 0.00609 0.00025 2.05951 A4 1.97866 -0.00393 0.01228 -0.01929 -0.00939 1.96927 A5 1.90082 0.00077 -0.00519 -0.01010 -0.01602 1.88481 A6 1.91001 0.00329 -0.00173 0.04368 0.04490 1.95491 A7 1.92708 0.00095 -0.00043 -0.01039 -0.00826 1.91882 A8 1.87818 0.00173 -0.01119 0.04319 0.02638 1.90456 A9 1.86563 -0.00274 0.00587 -0.04791 -0.03979 1.82584 A10 2.05289 0.00277 0.00814 0.01344 0.02008 2.07297 A11 2.07709 0.00093 -0.00277 0.00859 0.00629 2.08338 A12 2.14983 -0.00378 -0.00592 -0.02466 -0.03052 2.11931 A13 1.94582 0.00362 0.00515 0.02563 0.02995 1.97577 A14 1.93699 -0.00084 -0.00038 -0.02565 -0.02566 1.91133 A15 1.91804 -0.00262 -0.00099 -0.00150 -0.00354 1.91450 A16 1.88653 -0.00285 -0.00362 -0.03112 -0.03289 1.85364 A17 1.92250 0.00161 0.00197 0.02900 0.02929 1.95179 A18 1.85148 0.00097 -0.00247 0.00232 -0.00007 1.85141 A19 2.05846 -0.00224 0.01246 -0.00863 0.00384 2.06231 A20 2.15030 -0.00184 -0.01076 -0.01833 -0.03075 2.11955 A21 2.07386 0.00398 -0.00146 0.02397 0.02052 2.09438 A22 2.04472 0.00017 0.02763 0.01052 0.02796 2.07268 A23 2.00613 0.00129 0.02368 0.02460 0.03252 2.03865 A24 2.03667 0.00240 0.02109 0.04633 0.05209 2.08876 A25 1.90099 -0.00132 0.00082 -0.00064 0.00707 1.90806 A26 2.21943 0.00633 0.08236 0.03326 0.10704 2.32646 A27 2.19103 0.00604 0.00247 0.04638 0.04895 2.23998 A28 1.63461 -0.00267 -0.05754 -0.03850 -0.09383 1.54078 A29 1.95122 -0.00165 0.00234 0.01236 0.00503 1.95625 A30 1.47505 -0.00942 -0.04425 -0.08064 -0.12134 1.35371 A31 1.86676 0.00428 0.01083 0.02998 0.03025 1.89701 A32 2.17654 0.00528 0.04551 0.07447 0.10948 2.28602 A33 1.89737 -0.00230 0.01795 0.01978 0.01885 1.91622 A34 1.89886 -0.00282 -0.00033 -0.02511 -0.02030 1.87856 A35 1.87729 -0.00124 -0.00571 -0.01125 -0.01971 1.85758 A36 1.84064 0.00206 -0.00420 0.02089 0.01479 1.85543 A37 2.01547 -0.00851 0.01649 -0.09880 -0.08106 1.93441 A38 1.84868 0.00328 -0.00411 0.03989 0.03592 1.88460 A39 1.84064 0.00230 -0.00957 0.01036 -0.00165 1.83899 A40 1.91521 -0.00084 0.00815 0.00114 0.00968 1.92489 A41 1.99646 0.00184 -0.00651 0.02802 0.02248 2.01894 A42 1.19583 -0.01116 -0.04099 -0.06819 -0.11004 1.08580 A43 2.03198 -0.00391 0.01260 -0.03784 -0.03105 2.00093 A44 2.48718 0.00275 -0.01280 0.06184 0.03758 2.52476 D1 -0.51960 0.00009 0.04464 -0.04307 0.00065 -0.51895 D2 1.63315 -0.00084 0.04878 -0.07739 -0.02768 1.60547 D3 -2.61629 -0.00184 0.05191 -0.11612 -0.06008 -2.67637 D4 2.90293 0.00159 -0.01117 -0.00772 -0.02279 2.88014 D5 -1.22751 0.00067 -0.00702 -0.04204 -0.05112 -1.27862 D6 0.80624 -0.00034 -0.00390 -0.08076 -0.08352 0.72272 D7 0.66143 -0.00034 -0.03998 -0.00526 -0.04374 0.61768 D8 -2.56548 -0.00156 -0.04838 -0.03976 -0.08799 -2.65347 D9 -2.75211 -0.00124 0.01839 -0.04386 -0.02154 -2.77365 D10 0.30417 -0.00246 0.00999 -0.07836 -0.06579 0.23838 D11 -1.83475 0.00460 -0.01158 0.13785 0.13040 -1.70435 D12 1.58528 0.00541 -0.06916 0.17286 0.10607 1.69135 D13 -0.17069 0.00212 0.00342 0.07592 0.07730 -0.09339 D14 1.93339 0.00038 0.00206 0.03621 0.03789 1.97128 D15 -2.30741 -0.00055 -0.00183 0.02270 0.02066 -2.28675 D16 -2.30895 0.00322 0.00181 0.11070 0.11047 -2.19848 D17 -0.20487 0.00147 0.00045 0.07099 0.07106 -0.13382 D18 1.83751 0.00055 -0.00345 0.05748 0.05383 1.89134 D19 1.94400 0.00499 0.00148 0.14884 0.14763 2.09163 D20 -2.23511 0.00324 0.00012 0.10913 0.10821 -2.12689 D21 -0.19272 0.00232 -0.00377 0.09562 0.09098 -0.10174 D22 1.22103 0.00131 0.00992 0.05909 0.06936 1.29039 D23 -0.93611 0.00301 0.00303 0.02846 0.03316 -0.90295 D24 -3.00625 0.00244 0.00616 0.04347 0.05065 -2.95560 D25 -0.03724 0.00139 -0.01862 0.02784 0.01019 -0.02705 D26 3.06763 -0.00199 -0.01244 -0.06809 -0.07955 2.98808 D27 -3.08968 0.00240 -0.00999 0.06203 0.05338 -3.03630 D28 0.01519 -0.00098 -0.00381 -0.03390 -0.03636 -0.02117 D29 0.77463 -0.00192 -0.04955 -0.06145 -0.11142 0.66321 D30 -3.01821 0.00457 0.03718 0.07415 0.11238 -2.90583 D31 -1.35879 -0.00125 -0.04995 -0.02480 -0.07587 -1.43465 D32 1.13156 0.00524 0.03678 0.11080 0.14793 1.27949 D33 2.90879 -0.00167 -0.04602 -0.02564 -0.07233 2.83645 D34 -0.88405 0.00482 0.04071 0.10997 0.15147 -0.73259 D35 -0.70034 0.00199 0.05738 0.01590 0.07348 -0.62685 D36 3.10390 -0.00418 -0.03238 -0.11369 -0.14925 2.95465 D37 2.47633 0.00534 0.05182 0.10840 0.16299 2.63932 D38 -0.00262 -0.00083 -0.03794 -0.02119 -0.05974 -0.06237 D39 -0.10396 0.00003 -0.03297 0.03519 0.00113 -0.10283 D40 2.13450 0.00625 0.03367 0.16877 0.20814 2.34264 D41 1.81844 -0.00089 -0.05768 0.00169 -0.05968 1.75876 D42 -2.22629 0.00533 0.00896 0.13527 0.14732 -2.07896 D43 -2.48895 -0.00281 -0.04117 -0.04387 -0.08790 -2.57685 D44 -0.25049 0.00341 0.02547 0.08971 0.11910 -0.13139 D45 0.23463 -0.00236 0.02057 -0.05257 -0.03147 0.20316 D46 -2.05938 -0.00761 -0.04348 -0.07000 -0.10705 -2.16643 D47 2.73071 0.00365 0.02774 0.03173 0.06249 2.79320 D48 0.09548 0.00935 0.01938 0.16904 0.19019 0.28568 D49 2.13991 0.00814 0.01755 0.14944 0.15725 2.29717 D50 -2.19600 0.00640 0.01101 0.16238 0.18338 -2.01262 D51 -0.06989 0.00226 0.03251 -0.00553 0.02781 -0.04207 D52 -2.46156 -0.00644 -0.04197 -0.14543 -0.18168 -2.64324 D53 0.20793 -0.00327 -0.02120 -0.02295 -0.04397 0.16395 D54 -1.81644 -0.00289 -0.01573 0.00374 -0.00929 -1.82573 D55 2.23789 -0.00181 -0.01575 0.00578 -0.00843 2.22946 D56 -0.27057 0.00327 0.00136 0.04459 0.04701 -0.22356 D57 1.87016 -0.00435 0.01343 -0.05364 -0.03961 1.83054 D58 -2.25462 -0.00119 0.00444 -0.01281 -0.00768 -2.26229 D59 1.10938 0.00238 0.02626 0.02152 0.04790 1.15728 D60 -0.91498 0.00291 0.02854 0.04224 0.07225 -0.84273 D61 -3.02103 0.00127 0.02910 0.01711 0.04758 -2.97345 D62 -0.48404 0.00328 0.00981 0.03140 0.04304 -0.44100 Item Value Threshold Converged? Maximum Force 0.014614 0.000450 NO RMS Force 0.003808 0.000300 NO Maximum Displacement 0.790183 0.001800 NO RMS Displacement 0.160334 0.001200 NO Predicted change in Energy=-2.223836D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574485 0.619076 0.200821 2 6 0 0.034257 0.066676 1.487223 3 6 0 1.403558 -0.184912 -0.600049 4 6 0 -0.163299 -1.471996 1.445938 5 6 0 1.149530 -1.556570 -0.665624 6 6 0 0.104390 -2.066676 0.093604 7 6 0 -1.249301 0.231396 -0.966869 8 6 0 -1.695365 -1.072169 -0.688585 9 8 0 -2.856345 -0.992462 0.091606 10 8 0 -2.188930 1.156620 -0.485340 11 6 0 -3.111858 0.406808 0.355392 12 1 0 1.667762 -2.195093 -1.373945 13 1 0 2.141154 0.284861 -1.241393 14 1 0 -0.227542 -3.085720 -0.066533 15 1 0 0.540281 1.661454 -0.005171 16 1 0 -0.742979 0.589293 -1.843704 17 1 0 -1.730875 -1.946421 -1.301759 18 1 0 -2.842818 0.663611 1.380171 19 1 0 -4.151023 0.622302 0.067315 20 1 0 0.549979 -1.955749 2.143377 21 1 0 -1.177319 -1.728878 1.816276 22 1 0 0.739115 0.335167 2.297344 23 1 0 -0.920551 0.547438 1.776850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500608 0.000000 3 C 1.405401 2.508982 0.000000 4 C 2.543073 1.551852 2.880571 0.000000 5 C 2.411397 2.917792 1.396523 2.487843 0.000000 6 C 2.728690 2.549173 2.389566 1.501369 1.388867 7 C 2.199998 2.774387 2.710264 3.146837 3.006985 8 C 2.967081 3.003781 3.224653 2.657683 2.885930 9 O 3.792042 3.380103 4.390592 3.052322 4.115659 10 O 2.897625 3.165681 3.836513 3.839614 4.305718 11 C 3.695684 3.360769 4.653170 3.662403 4.801745 12 H 3.405097 3.996276 2.170149 3.439098 1.085355 13 H 2.155489 3.454269 1.084462 3.952063 2.169262 14 H 3.800032 3.524244 3.370433 2.212646 2.143254 15 H 1.063087 2.242012 2.123251 3.524096 3.341117 16 H 2.432423 3.460101 2.598787 3.925135 3.094219 17 H 3.762208 3.866092 3.663329 3.198783 2.975463 18 H 3.615358 2.940298 4.761615 3.427093 5.005329 19 H 4.727395 4.454371 5.652463 4.710481 5.777589 20 H 3.225499 2.187855 3.375033 1.108694 2.899878 21 H 3.345354 2.190936 3.857899 1.109673 3.406426 22 H 2.122055 1.106891 3.017757 2.192049 3.539250 23 H 2.173508 1.107553 3.404038 2.181983 3.831157 6 7 8 9 10 6 C 0.000000 7 C 2.870229 0.000000 8 C 2.199996 1.405594 0.000000 9 O 3.149586 2.280524 1.401045 0.000000 10 O 3.998015 1.403856 2.291814 2.323115 0.000000 11 C 4.065822 2.290909 2.298634 1.446661 1.456312 12 H 2.148097 3.816126 3.611273 4.905273 5.186296 13 H 3.385314 3.401971 4.106824 5.327611 4.481206 14 H 1.083640 3.585786 2.568237 3.364126 4.692535 15 H 3.754825 2.484458 3.596924 4.311578 2.816737 16 H 3.394903 1.073915 2.236469 3.273178 2.063440 17 H 2.308613 2.255427 1.068438 2.029332 3.241175 18 H 4.218502 2.869618 2.934167 2.098371 2.037341 19 H 5.033868 3.105210 3.077803 2.069841 2.107304 20 H 2.100577 4.206500 3.720523 4.091543 4.909033 21 H 2.173588 3.404959 2.640827 2.517126 3.827125 22 H 3.320873 3.823566 4.101592 4.422128 4.122082 23 H 3.273747 2.781358 3.049891 2.993099 2.664093 11 12 13 14 15 11 C 0.000000 12 H 5.710102 0.000000 13 H 5.491697 2.528210 0.000000 14 H 4.549182 2.468749 4.283905 0.000000 15 H 3.878435 4.244728 2.446640 4.809260 0.000000 16 H 3.237424 3.712836 2.962040 4.114576 2.485254 17 H 3.192327 3.408486 4.469326 2.254727 4.456013 18 H 1.090185 6.008551 5.644115 4.794800 3.789488 19 H 1.099677 6.623684 6.435687 5.400097 4.805561 20 H 4.710373 3.698416 4.359913 2.600976 4.207197 21 H 3.230755 4.299925 4.941331 2.507602 4.214518 22 H 4.313502 4.554445 3.806693 4.269053 2.664610 23 H 2.615750 4.914098 4.307294 4.132574 2.559426 16 17 18 19 20 16 H 0.000000 17 H 2.774796 0.000000 18 H 3.848145 3.904028 0.000000 19 H 3.907409 3.785474 1.853833 0.000000 20 H 4.903651 4.131748 4.353688 5.749417 0.000000 21 H 4.354081 3.174254 2.947554 4.174904 1.772575 22 H 4.405617 4.925448 3.712051 5.382279 2.303861 23 H 3.625148 4.043982 1.966204 3.655689 2.926217 21 22 23 21 H 0.000000 22 H 2.857346 0.000000 23 H 2.291091 1.752274 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 0.983830 1.327598 0.479983 2 6 0 0.658443 0.333437 1.555897 3 6 0 2.000727 1.034167 -0.444663 4 6 0 0.930845 -1.132004 1.124014 5 6 0 2.168708 -0.287888 -0.862070 6 6 0 1.339178 -1.258348 -0.315226 7 6 0 -0.661227 0.728641 -0.852319 8 6 0 -0.690376 -0.674413 -0.931597 9 8 0 -1.806938 -1.140908 -0.225480 10 8 0 -1.825931 1.182097 -0.213058 11 6 0 -2.465461 0.006157 0.360538 12 1 0 2.841237 -0.543950 -1.674556 13 1 0 2.551247 1.846936 -0.905521 14 1 0 1.325300 -2.254526 -0.741503 15 1 0 0.634632 2.330110 0.536414 16 1 0 -0.302143 1.429824 -1.582177 17 1 0 -0.473478 -1.335013 -1.742845 18 1 0 -2.266671 0.062415 1.430968 19 1 0 -3.526623 -0.028640 0.074161 20 1 0 1.769350 -1.544163 1.720870 21 1 0 0.047731 -1.761444 1.359152 22 1 0 1.265362 0.583329 2.447195 23 1 0 -0.391002 0.421535 1.898794 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9575803 1.0298777 0.9492000 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.4087794129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990666 0.128445 0.030115 0.034290 Ang= 15.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = 0.633914546364E-02 A.U. after 18 cycles NFock= 17 Conv=0.25D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011513996 -0.024878485 -0.014118237 2 6 -0.002071910 -0.001938401 0.000913901 3 6 -0.006556477 0.025318720 0.012550345 4 6 0.000175496 0.003551971 0.004797771 5 6 -0.010792390 -0.015947257 0.002588096 6 6 0.010065074 -0.001731435 0.005326054 7 6 -0.013608958 -0.015877372 -0.013347642 8 6 0.002621656 0.019980395 -0.022696685 9 8 -0.000440772 -0.004675612 0.009374197 10 8 0.002087122 0.001083976 0.002542477 11 6 -0.000949585 0.005165768 -0.000558518 12 1 -0.000206770 0.001880865 -0.002591342 13 1 -0.000978618 -0.001042131 -0.003146325 14 1 -0.002256904 -0.001749520 0.001172102 15 1 0.000066604 0.013444139 0.006976219 16 1 0.002769165 0.003296792 0.002686452 17 1 0.003865578 -0.005077001 0.001422015 18 1 -0.000934577 -0.003132451 0.007166701 19 1 0.002710909 0.000766762 -0.001984330 20 1 0.000345088 0.000680819 0.002979389 21 1 0.000660632 -0.000114916 -0.001347700 22 1 0.001920572 -0.000891819 0.001021142 23 1 -0.000004931 0.001886194 -0.001726084 ------------------------------------------------------------------- Cartesian Forces: Max 0.025318720 RMS 0.008040640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018659021 RMS 0.005275827 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.08D-02 DEPred=-2.22D-02 R= 4.87D-01 Trust test= 4.87D-01 RLast= 8.39D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00361 0.00419 0.00765 0.01060 0.01123 Eigenvalues --- 0.01477 0.01802 0.01950 0.02095 0.02137 Eigenvalues --- 0.02287 0.02762 0.02859 0.03654 0.04105 Eigenvalues --- 0.04531 0.04906 0.05417 0.05808 0.07015 Eigenvalues --- 0.07427 0.07557 0.08822 0.09289 0.09953 Eigenvalues --- 0.10466 0.10855 0.12340 0.13769 0.14528 Eigenvalues --- 0.15806 0.15946 0.16097 0.17187 0.19397 Eigenvalues --- 0.20524 0.22472 0.23245 0.26384 0.27417 Eigenvalues --- 0.28166 0.29283 0.30668 0.31771 0.32379 Eigenvalues --- 0.32547 0.32750 0.33070 0.33100 0.33339 Eigenvalues --- 0.33850 0.34279 0.35369 0.35652 0.36058 Eigenvalues --- 0.36788 0.37425 0.38196 0.38678 0.45197 Eigenvalues --- 0.548151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.70942224D-02 EMin= 3.61130651D-03 Quartic linear search produced a step of -0.18697. Iteration 1 RMS(Cart)= 0.10671970 RMS(Int)= 0.00537741 Iteration 2 RMS(Cart)= 0.00819266 RMS(Int)= 0.00143310 Iteration 3 RMS(Cart)= 0.00002355 RMS(Int)= 0.00143304 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00143304 Iteration 1 RMS(Cart)= 0.00049820 RMS(Int)= 0.00033105 Iteration 2 RMS(Cart)= 0.00020953 RMS(Int)= 0.00036987 Iteration 3 RMS(Cart)= 0.00009815 RMS(Int)= 0.00041043 Iteration 4 RMS(Cart)= 0.00004622 RMS(Int)= 0.00043306 Iteration 5 RMS(Cart)= 0.00002177 RMS(Int)= 0.00044437 Iteration 6 RMS(Cart)= 0.00001026 RMS(Int)= 0.00044983 Iteration 7 RMS(Cart)= 0.00000483 RMS(Int)= 0.00045242 Iteration 8 RMS(Cart)= 0.00000228 RMS(Int)= 0.00045366 Iteration 9 RMS(Cart)= 0.00000107 RMS(Int)= 0.00045424 Iteration 10 RMS(Cart)= 0.00000051 RMS(Int)= 0.00045451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83574 0.00459 0.00150 -0.00406 -0.00383 2.83190 R2 2.65582 -0.01866 0.00611 -0.06213 -0.05667 2.59915 R3 4.15739 0.00518 0.00000 0.00000 0.00000 4.15739 R4 2.00894 0.01675 -0.00752 0.05953 0.04942 2.05837 R5 2.93257 -0.00676 -0.00093 -0.03016 -0.03190 2.90067 R6 2.09172 0.00175 0.00033 0.00195 0.00228 2.09400 R7 2.09297 -0.00288 -0.00243 0.00008 -0.00315 2.08983 R8 2.63905 0.01797 -0.00563 0.03338 0.02718 2.66623 R9 2.04934 0.00074 -0.00009 0.00128 0.00118 2.05052 R10 2.83718 -0.00306 0.00082 -0.00991 -0.00853 2.82864 R11 2.09513 0.00180 -0.00063 0.00554 0.00491 2.10004 R12 2.09698 -0.00103 -0.00050 -0.00194 -0.00243 2.09455 R13 2.62458 -0.00130 0.01204 -0.05267 -0.04056 2.58401 R14 2.05102 0.00049 -0.00109 0.00456 0.00347 2.05449 R15 4.15739 0.00636 0.00000 0.00000 0.00000 4.15739 R16 2.04778 0.00216 0.00098 0.00079 0.00177 2.04955 R17 2.65619 -0.01557 0.01209 -0.07315 -0.05871 2.59747 R18 2.65290 0.00129 -0.00384 0.01516 0.01244 2.66535 R19 4.69495 -0.00388 -0.04523 0.10087 0.06278 4.75773 R20 2.02940 0.00021 -0.00094 0.00349 0.00255 2.03195 R21 2.64759 0.00939 0.00329 0.01366 0.01723 2.66482 R22 2.01906 0.00321 0.00471 -0.00753 -0.00282 2.01623 R23 2.73379 0.00590 -0.00079 0.01169 0.00992 2.74372 R24 2.75203 -0.00023 -0.00055 0.00473 0.00383 2.75586 R25 2.06015 0.00887 0.00418 0.00245 0.00674 2.06689 R26 2.07809 -0.00189 0.00002 -0.00417 -0.00416 2.07393 R27 3.71559 -0.00065 0.01228 -0.07293 -0.06131 3.65428 A1 2.08322 -0.00007 -0.00148 0.01396 0.01377 2.09699 A2 2.11235 -0.01560 0.00051 -0.05917 -0.05998 2.05237 A3 2.05951 0.01529 -0.00005 0.03717 0.03726 2.09676 A4 1.96927 0.00756 0.00176 0.00429 0.00595 1.97522 A5 1.88481 -0.00179 0.00299 0.00278 0.00543 1.89024 A6 1.95491 -0.00023 -0.00840 0.02184 0.01271 1.96762 A7 1.91882 -0.00323 0.00155 -0.00439 -0.00107 1.91775 A8 1.90456 -0.00684 -0.00493 -0.03533 -0.04113 1.86343 A9 1.82584 0.00425 0.00744 0.01164 0.01924 1.84508 A10 2.07297 -0.00464 -0.00375 -0.00244 -0.00760 2.06538 A11 2.08338 0.00367 -0.00118 0.01727 0.01621 2.09958 A12 2.11931 0.00085 0.00571 -0.02210 -0.01648 2.10283 A13 1.97577 -0.00406 -0.00560 0.00048 -0.00596 1.96981 A14 1.91133 -0.00099 0.00480 -0.00637 -0.00114 1.91019 A15 1.91450 0.00241 0.00066 -0.01308 -0.01223 1.90227 A16 1.85364 0.00468 0.00615 0.01144 0.01845 1.87209 A17 1.95179 -0.00119 -0.00548 0.00337 -0.00252 1.94926 A18 1.85141 -0.00061 0.00001 0.00509 0.00492 1.85633 A19 2.06231 0.00243 -0.00072 0.00186 0.00090 2.06321 A20 2.11955 -0.00339 0.00575 -0.03089 -0.02522 2.09433 A21 2.09438 0.00112 -0.00384 0.02191 0.01797 2.11235 A22 2.07268 0.00031 -0.00523 0.01866 0.01406 2.08675 A23 2.03865 -0.00167 -0.00608 0.00225 -0.00393 2.03472 A24 2.08876 0.00218 -0.00974 0.03044 0.02089 2.10964 A25 1.90806 0.00484 -0.00132 0.01253 0.01059 1.91864 A26 2.32646 -0.00597 -0.02001 0.00695 -0.01631 2.31015 A27 2.23998 0.00035 -0.00915 0.06070 0.04951 2.28949 A28 1.54078 -0.00336 0.01754 -0.06532 -0.04755 1.49324 A29 1.95625 -0.00168 -0.00094 0.00705 0.00327 1.95953 A30 1.35371 0.00273 0.02269 -0.07559 -0.05029 1.30342 A31 1.89701 -0.00075 -0.00566 0.01811 0.01039 1.90741 A32 2.28602 0.00283 -0.02047 0.08753 0.06260 2.34862 A33 1.91622 0.00132 -0.00352 0.02838 0.01897 1.93519 A34 1.87856 -0.00094 0.00380 -0.01064 -0.00660 1.87195 A35 1.85758 0.00082 0.00369 -0.00441 -0.00097 1.85660 A36 1.85543 -0.00379 -0.00277 0.00245 -0.00160 1.85382 A37 1.93441 0.00625 0.01516 -0.02810 -0.01415 1.92026 A38 1.88460 0.00049 -0.00672 0.01646 0.01034 1.89494 A39 1.83899 0.00051 0.00031 0.02545 0.02749 1.86648 A40 1.92489 -0.00078 -0.00181 -0.01363 -0.01523 1.90967 A41 2.01894 -0.00287 -0.00420 -0.00274 -0.00675 2.01219 A42 1.08580 0.00469 0.02057 -0.04415 -0.02660 1.05920 A43 2.00093 0.00559 0.00581 0.00437 0.00798 2.00892 A44 2.52476 -0.00984 -0.00703 -0.04564 -0.05625 2.46850 D1 -0.51895 0.00077 -0.00012 0.03116 0.03011 -0.48885 D2 1.60547 0.00030 0.00518 0.03031 0.03645 1.64192 D3 -2.67637 0.00425 0.01123 0.05788 0.07035 -2.60602 D4 2.88014 0.00020 0.00426 0.06166 0.06123 2.94137 D5 -1.27862 -0.00026 0.00956 0.06082 0.06757 -1.21105 D6 0.72272 0.00368 0.01562 0.08838 0.10148 0.82420 D7 0.61768 -0.00160 0.00818 -0.01774 -0.00845 0.60923 D8 -2.65347 -0.00258 0.01645 -0.08167 -0.06557 -2.71904 D9 -2.77365 -0.00552 0.00403 -0.06141 -0.05469 -2.82834 D10 0.23838 -0.00650 0.01230 -0.12534 -0.11181 0.12657 D11 -1.70435 -0.01200 -0.02438 -0.08384 -0.10582 -1.81017 D12 1.69135 -0.01043 -0.01983 -0.05066 -0.07134 1.62001 D13 -0.09339 -0.00257 -0.01445 -0.00908 -0.02392 -0.11731 D14 1.97128 0.00007 -0.00708 0.00131 -0.00526 1.96602 D15 -2.28675 0.00014 -0.00386 -0.00363 -0.00689 -2.29363 D16 -2.19848 -0.00308 -0.02066 -0.01242 -0.03414 -2.23262 D17 -0.13382 -0.00044 -0.01329 -0.00202 -0.01547 -0.14928 D18 1.89134 -0.00037 -0.01006 -0.00697 -0.01710 1.87424 D19 2.09163 -0.00261 -0.02760 -0.00437 -0.03403 2.05760 D20 -2.12689 0.00003 -0.02023 0.00602 -0.01536 -2.14226 D21 -0.10174 0.00010 -0.01701 0.00108 -0.01699 -0.11873 D22 1.29039 -0.00181 -0.01297 0.01348 0.00050 1.29090 D23 -0.90295 -0.00633 -0.00620 0.01863 0.01429 -0.88865 D24 -2.95560 -0.00157 -0.00947 0.03439 0.02524 -2.93036 D25 -0.02705 -0.00343 -0.00191 -0.02532 -0.02727 -0.05431 D26 2.98808 -0.00185 0.01487 -0.08815 -0.07350 2.91458 D27 -3.03630 -0.00264 -0.00998 0.03690 0.02744 -3.00886 D28 -0.02117 -0.00105 0.00680 -0.02593 -0.01880 -0.03997 D29 0.66321 -0.00182 0.02083 -0.02934 -0.00737 0.65583 D30 -2.90583 0.00070 -0.02101 0.10290 0.08221 -2.82362 D31 -1.43465 -0.00132 0.01418 -0.02937 -0.01475 -1.44940 D32 1.27949 0.00120 -0.02766 0.10287 0.07484 1.35433 D33 2.83645 -0.00270 0.01352 -0.04380 -0.03017 2.80629 D34 -0.73259 -0.00018 -0.02832 0.08844 0.05942 -0.67317 D35 -0.62685 0.00259 -0.01374 0.04845 0.03382 -0.59303 D36 2.95465 0.00097 0.02791 -0.08056 -0.05345 2.90120 D37 2.63932 0.00137 -0.03047 0.11428 0.08381 2.72312 D38 -0.06237 -0.00025 0.01117 -0.01473 -0.00346 -0.06583 D39 -0.10283 -0.00107 -0.00021 -0.02831 -0.02773 -0.13056 D40 2.34264 0.00474 -0.03892 0.19894 0.16227 2.50491 D41 1.75876 -0.00476 0.01116 -0.10939 -0.09762 1.66113 D42 -2.07896 0.00105 -0.02755 0.11786 0.09238 -1.98659 D43 -2.57685 -0.00657 0.01644 -0.15943 -0.14588 -2.72273 D44 -0.13139 -0.00076 -0.02227 0.06781 0.04413 -0.08726 D45 0.20316 0.00068 0.00588 -0.03324 -0.02834 0.17481 D46 -2.16643 0.00733 0.02002 -0.01409 0.00796 -2.15847 D47 2.79320 0.00556 -0.01168 0.09687 0.08454 2.87774 D48 0.28568 -0.00687 -0.03556 -0.00872 -0.04613 0.23954 D49 2.29717 -0.00582 -0.02940 -0.05500 -0.08419 2.21297 D50 -2.01262 -0.00705 -0.03429 -0.02167 -0.05836 -2.07097 D51 -0.04207 0.00156 -0.00520 0.07858 0.07296 0.03088 D52 -2.64324 -0.00381 0.03397 -0.12407 -0.08883 -2.73207 D53 0.16395 -0.00181 0.00822 -0.09781 -0.08886 0.07510 D54 -1.82573 -0.00340 0.00174 -0.11533 -0.11333 -1.93906 D55 2.22946 -0.00447 0.00158 -0.10408 -0.10227 2.12719 D56 -0.22356 0.00143 -0.00879 0.08182 0.07344 -0.15011 D57 1.83054 0.00704 0.00741 0.06298 0.06966 1.90020 D58 -2.26229 0.00338 0.00144 0.06798 0.06991 -2.19239 D59 1.15728 -0.00159 -0.00896 0.07272 0.06358 1.22087 D60 -0.84273 -0.00040 -0.01351 0.06939 0.05746 -0.78527 D61 -2.97345 0.00202 -0.00890 0.06964 0.06083 -2.91262 D62 -0.44100 -0.01305 -0.00805 -0.12304 -0.12728 -0.56828 Item Value Threshold Converged? Maximum Force 0.018566 0.000450 NO RMS Force 0.005258 0.000300 NO Maximum Displacement 0.433533 0.001800 NO RMS Displacement 0.109578 0.001200 NO Predicted change in Energy=-1.276493D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.555508 0.606472 0.210338 2 6 0 0.050398 0.086391 1.521872 3 6 0 1.310040 -0.200913 -0.608543 4 6 0 -0.158757 -1.434247 1.528456 5 6 0 1.012963 -1.579633 -0.647760 6 6 0 0.032346 -2.053392 0.179119 7 6 0 -1.213355 0.272725 -1.054466 8 6 0 -1.609157 -1.030486 -0.869266 9 8 0 -2.713262 -1.061820 0.007388 10 8 0 -2.140245 1.147233 -0.449938 11 6 0 -3.033972 0.313297 0.345393 12 1 0 1.438346 -2.205303 -1.428511 13 1 0 1.991216 0.236177 -1.331293 14 1 0 -0.386004 -3.043737 0.035927 15 1 0 0.548532 1.685114 0.058918 16 1 0 -0.675199 0.741700 -1.858605 17 1 0 -1.569196 -1.916568 -1.462253 18 1 0 -2.798326 0.505416 1.396036 19 1 0 -4.073378 0.511524 0.054194 20 1 0 0.576956 -1.905918 2.214911 21 1 0 -1.161627 -1.658622 1.943696 22 1 0 0.774513 0.370555 2.311043 23 1 0 -0.912034 0.542091 1.820289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498579 0.000000 3 C 1.375411 2.491567 0.000000 4 C 2.532220 1.534968 2.871452 0.000000 5 C 2.392624 2.899909 1.410908 2.475879 0.000000 6 C 2.711005 2.526259 2.384238 1.496853 1.367401 7 C 2.199998 2.875641 2.605898 3.270690 2.924574 8 C 2.920778 3.117543 3.045960 2.831210 2.688148 9 O 3.675492 3.354083 4.160227 2.996306 3.818652 10 O 2.827626 3.132465 3.707711 3.808461 4.173446 11 C 3.603964 3.308917 4.477147 3.566569 4.576813 12 H 3.372137 3.985351 2.169421 3.448031 1.087192 13 H 2.138926 3.453949 1.085088 3.948526 2.172870 14 H 3.773710 3.492303 3.372470 2.206749 2.137320 15 H 1.089241 2.223575 2.140677 3.519973 3.372486 16 H 2.411110 3.519026 2.528310 4.058773 3.115225 17 H 3.698331 3.942072 3.458654 3.341603 2.728455 18 H 3.558692 2.882125 4.625571 3.278285 4.801088 19 H 4.632492 4.397766 5.470647 4.613430 5.544055 20 H 3.214168 2.174135 3.378809 1.111291 2.914009 21 H 3.329224 2.166105 3.840310 1.108386 3.383892 22 H 2.125225 1.108099 3.022805 2.177325 3.551705 23 H 2.179395 1.105889 3.374743 2.135065 3.781347 6 7 8 9 10 6 C 0.000000 7 C 2.912787 0.000000 8 C 2.199996 1.374524 0.000000 9 O 2.924222 2.271181 1.410160 0.000000 10 O 3.919167 1.410441 2.280428 2.327534 0.000000 11 C 3.877006 2.296932 2.304614 1.451913 1.458338 12 H 2.141118 3.648568 3.313642 4.539296 5.000341 13 H 3.370555 3.216714 3.844553 5.060531 4.321548 14 H 1.084575 3.587810 2.523619 3.056949 4.569207 15 H 3.775887 2.517680 3.590491 4.264693 2.788866 16 H 3.530649 1.075262 2.234214 3.299745 2.072477 17 H 2.297338 2.255197 1.066945 2.049225 3.276852 18 H 4.005133 2.927667 2.984076 2.095664 2.062188 19 H 4.842662 3.076668 3.050076 2.080269 2.096492 20 H 2.112533 4.317468 3.880415 4.051073 4.879174 21 H 2.166829 3.566757 2.916778 2.552065 3.815757 22 H 3.312315 3.909968 4.214162 4.418496 4.089262 23 H 3.212759 2.903028 3.192598 3.017211 2.651156 11 12 13 14 15 11 C 0.000000 12 H 5.430627 0.000000 13 H 5.298088 2.505183 0.000000 14 H 4.286861 2.485116 4.275313 0.000000 15 H 3.846854 4.259056 2.472538 4.820365 0.000000 16 H 3.256523 3.651969 2.764667 4.242926 2.462609 17 H 3.222646 3.021558 4.162691 2.216978 4.446442 18 H 1.093750 5.768487 5.518199 4.501741 3.792233 19 H 1.097477 6.321287 6.226933 5.122201 4.768584 20 H 4.632366 3.755815 4.377702 2.640056 4.188631 21 H 3.154158 4.293076 4.925063 2.481878 4.202095 22 H 4.286213 4.589116 3.842530 4.263841 2.617480 23 H 2.594280 4.860777 4.295918 4.039655 2.557769 16 17 18 19 20 16 H 0.000000 17 H 2.832440 0.000000 18 H 3.893094 3.942915 0.000000 19 H 3.906328 3.803442 1.851037 0.000000 20 H 5.017102 4.257654 4.228193 5.669068 0.000000 21 H 4.522793 3.439933 2.767991 4.093660 1.776903 22 H 4.430055 4.996165 3.690610 5.349327 2.287051 23 H 3.691910 4.153546 1.933761 3.621343 2.892329 21 22 23 21 H 0.000000 22 H 2.828629 0.000000 23 H 2.218257 1.764853 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 0.951158 1.293719 0.543905 2 6 0 0.706979 0.258265 1.599344 3 6 0 1.869073 1.060397 -0.453467 4 6 0 0.976651 -1.173118 1.115045 5 6 0 2.008934 -0.256480 -0.940227 6 6 0 1.270996 -1.245326 -0.350805 7 6 0 -0.698898 0.843843 -0.839901 8 6 0 -0.663116 -0.506407 -1.094573 9 8 0 -1.651614 -1.152154 -0.323576 10 8 0 -1.813501 1.151385 -0.032174 11 6 0 -2.359899 -0.123824 0.417315 12 1 0 2.560522 -0.440699 -1.858813 13 1 0 2.339901 1.890839 -0.969320 14 1 0 1.170182 -2.218585 -0.818678 15 1 0 0.603895 2.307059 0.741379 16 1 0 -0.378399 1.684175 -1.429234 17 1 0 -0.386633 -1.102731 -1.935006 18 1 0 -2.134735 -0.208701 1.484267 19 1 0 -3.424820 -0.176414 0.157249 20 1 0 1.860042 -1.584234 1.649436 21 1 0 0.117140 -1.815678 1.392314 22 1 0 1.352682 0.489505 2.469677 23 1 0 -0.330124 0.275212 1.982905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8875474 1.0822745 1.0161877 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.8383121070 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999292 -0.034194 -0.012831 -0.008989 Ang= -4.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.275020685604E-02 A.U. after 17 cycles NFock= 16 Conv=0.25D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012200885 0.003766893 0.002664898 2 6 -0.004860908 0.002427771 0.002213626 3 6 0.006910743 0.012390453 0.000019536 4 6 -0.002576885 -0.003066855 0.004046736 5 6 0.006690254 -0.010910456 -0.006142384 6 6 0.006869599 -0.012232931 0.008014451 7 6 -0.014413219 0.005622005 -0.015202935 8 6 -0.012674923 0.001707815 -0.003854052 9 8 -0.003308170 -0.000869777 0.002742319 10 8 0.000855925 -0.001161685 0.002592417 11 6 0.000745565 0.002667191 -0.001907279 12 1 0.000296389 0.001233392 -0.000962321 13 1 0.000224582 -0.001281021 -0.002286054 14 1 -0.000470077 -0.003374055 0.002507732 15 1 0.000609614 0.000887657 0.004803084 16 1 -0.000488248 0.002381707 0.002000055 17 1 0.001475763 -0.002611594 -0.001056745 18 1 0.000398770 -0.002678442 0.003634001 19 1 0.001250976 0.000480592 -0.001860402 20 1 -0.000422005 -0.000793815 0.000811552 21 1 -0.000494371 -0.002175323 -0.001360406 22 1 0.001346750 0.000685387 0.000190738 23 1 -0.000167008 0.006905091 -0.001608566 ------------------------------------------------------------------- Cartesian Forces: Max 0.015202935 RMS 0.005032378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018301246 RMS 0.003126543 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.09D-03 DEPred=-1.28D-02 R= 7.12D-01 TightC=F SS= 1.41D+00 RLast= 5.71D-01 DXNew= 1.4270D+00 1.7143D+00 Trust test= 7.12D-01 RLast= 5.71D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00397 0.00445 0.00694 0.01020 0.01213 Eigenvalues --- 0.01558 0.01797 0.01864 0.02049 0.02121 Eigenvalues --- 0.02379 0.02762 0.02907 0.03707 0.04014 Eigenvalues --- 0.04493 0.05217 0.05481 0.05943 0.06945 Eigenvalues --- 0.07377 0.07570 0.08890 0.09289 0.10196 Eigenvalues --- 0.10349 0.10776 0.11956 0.14602 0.14783 Eigenvalues --- 0.15507 0.15675 0.15886 0.17199 0.19464 Eigenvalues --- 0.20469 0.22065 0.23263 0.26726 0.27683 Eigenvalues --- 0.29139 0.30672 0.31077 0.31747 0.32291 Eigenvalues --- 0.32569 0.32722 0.33058 0.33109 0.33273 Eigenvalues --- 0.33719 0.33935 0.34504 0.35379 0.36057 Eigenvalues --- 0.36279 0.36887 0.38396 0.39628 0.45435 Eigenvalues --- 0.523381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.34089442D-03 EMin= 3.97111009D-03 Quartic linear search produced a step of -0.05383. Iteration 1 RMS(Cart)= 0.04346148 RMS(Int)= 0.00141094 Iteration 2 RMS(Cart)= 0.00159593 RMS(Int)= 0.00054577 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00054577 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054577 Iteration 1 RMS(Cart)= 0.00006987 RMS(Int)= 0.00004997 Iteration 2 RMS(Cart)= 0.00003131 RMS(Int)= 0.00005581 Iteration 3 RMS(Cart)= 0.00001478 RMS(Int)= 0.00006190 Iteration 4 RMS(Cart)= 0.00000694 RMS(Int)= 0.00006528 Iteration 5 RMS(Cart)= 0.00000326 RMS(Int)= 0.00006696 Iteration 6 RMS(Cart)= 0.00000153 RMS(Int)= 0.00006777 Iteration 7 RMS(Cart)= 0.00000072 RMS(Int)= 0.00006815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83190 0.00397 0.00021 0.01174 0.01181 2.84371 R2 2.59915 0.00588 0.00305 0.00076 0.00398 2.60313 R3 4.15739 0.01009 0.00000 0.00000 0.00001 4.15740 R4 2.05837 0.00025 -0.00266 0.00188 -0.00009 2.05828 R5 2.90067 0.00999 0.00172 0.01887 0.02056 2.92123 R6 2.09400 0.00119 -0.00012 0.00437 0.00425 2.09825 R7 2.08983 0.00207 0.00017 0.00019 -0.00022 2.08961 R8 2.66623 0.01311 -0.00146 0.02762 0.02623 2.69246 R9 2.05052 0.00115 -0.00006 0.00310 0.00303 2.05355 R10 2.82864 0.00573 0.00046 0.01293 0.01341 2.84206 R11 2.10004 0.00056 -0.00026 0.00238 0.00212 2.10215 R12 2.09455 0.00038 0.00013 -0.00005 0.00008 2.09463 R13 2.58401 0.01124 0.00218 0.02880 0.03090 2.61491 R14 2.05449 0.00010 -0.00019 0.00020 0.00001 2.05451 R15 4.15739 0.01830 0.00000 0.00000 0.00000 4.15739 R16 2.04955 0.00293 -0.00010 0.00707 0.00697 2.05652 R17 2.59747 0.00908 0.00316 0.01816 0.02111 2.61858 R18 2.66535 -0.00153 -0.00067 -0.00426 -0.00458 2.66076 R19 4.75773 0.00385 -0.00338 0.01384 0.00903 4.76676 R20 2.03195 -0.00070 -0.00014 -0.00242 -0.00256 2.02940 R21 2.66482 0.00330 -0.00093 0.01236 0.01161 2.67642 R22 2.01623 0.00281 0.00015 0.01001 0.01017 2.02640 R23 2.74372 0.00120 -0.00053 0.00461 0.00434 2.74806 R24 2.75586 -0.00167 -0.00021 -0.00397 -0.00419 2.75167 R25 2.06689 0.00104 -0.00036 0.00569 0.00548 2.07237 R26 2.07393 -0.00060 0.00022 -0.00276 -0.00254 2.07139 R27 3.65428 -0.00108 0.00330 -0.07796 -0.07496 3.57932 A1 2.09699 0.00184 -0.00074 0.01069 0.00968 2.10667 A2 2.05237 -0.00278 0.00323 -0.03952 -0.03565 2.01673 A3 2.09676 0.00092 -0.00201 0.02343 0.02087 2.11763 A4 1.97522 -0.00016 -0.00032 0.00377 0.00352 1.97875 A5 1.89024 -0.00078 -0.00029 -0.01190 -0.01203 1.87820 A6 1.96762 0.00001 -0.00068 0.00232 0.00093 1.96855 A7 1.91775 0.00053 0.00006 0.00208 0.00210 1.91985 A8 1.86343 0.00163 0.00221 0.00687 0.00891 1.87234 A9 1.84508 -0.00128 -0.00104 -0.00333 -0.00376 1.84132 A10 2.06538 -0.00007 0.00041 -0.00593 -0.00536 2.06001 A11 2.09958 0.00212 -0.00087 0.01382 0.01281 2.11240 A12 2.10283 -0.00195 0.00089 -0.01118 -0.01032 2.09251 A13 1.96981 0.00144 0.00032 -0.00225 -0.00228 1.96753 A14 1.91019 -0.00034 0.00006 0.00405 0.00410 1.91429 A15 1.90227 0.00164 0.00066 0.01573 0.01655 1.91882 A16 1.87209 -0.00068 -0.00099 0.00413 0.00340 1.87549 A17 1.94926 -0.00196 0.00014 -0.01839 -0.01826 1.93100 A18 1.85633 -0.00024 -0.00027 -0.00328 -0.00368 1.85265 A19 2.06321 -0.00170 -0.00005 -0.00027 -0.00049 2.06272 A20 2.09433 -0.00043 0.00136 -0.01066 -0.00930 2.08503 A21 2.11235 0.00211 -0.00097 0.00695 0.00597 2.11832 A22 2.08675 -0.00052 -0.00076 0.01123 0.01046 2.09721 A23 2.03472 -0.00178 0.00021 -0.01699 -0.01672 2.01800 A24 2.10964 0.00216 -0.00112 0.01160 0.01058 2.12023 A25 1.91864 -0.00052 -0.00057 0.00092 0.00000 1.91864 A26 2.31015 -0.00451 0.00088 -0.02558 -0.02437 2.28578 A27 2.28949 0.00353 -0.00267 0.02781 0.02515 2.31464 A28 1.49324 0.00153 0.00256 -0.00653 -0.00433 1.48890 A29 1.95953 -0.00162 -0.00018 -0.00664 -0.00696 1.95257 A30 1.30342 -0.00015 0.00271 -0.01342 -0.01049 1.29293 A31 1.90741 -0.00187 -0.00056 -0.00357 -0.00425 1.90316 A32 2.34862 0.00045 -0.00337 0.00530 0.00225 2.35087 A33 1.93519 0.00102 -0.00102 0.01134 0.01092 1.94611 A34 1.87195 -0.00074 0.00036 -0.00103 -0.00065 1.87130 A35 1.85660 0.00142 0.00005 0.00867 0.00845 1.86505 A36 1.85382 0.00218 0.00009 0.00441 0.00417 1.85800 A37 1.92026 -0.00166 0.00076 0.00042 0.00087 1.92114 A38 1.89494 0.00023 -0.00056 0.00099 0.00049 1.89543 A39 1.86648 0.00008 -0.00148 -0.00141 -0.00304 1.86344 A40 1.90967 -0.00175 0.00082 -0.01559 -0.01451 1.89516 A41 2.01219 0.00105 0.00036 0.01056 0.01129 2.02348 A42 1.05920 0.00323 0.00143 -0.00602 -0.00397 1.05523 A43 2.00892 -0.00044 -0.00043 -0.03069 -0.03366 1.97525 A44 2.46850 0.00222 0.00303 -0.02758 -0.02807 2.44044 D1 -0.48885 -0.00005 -0.00162 -0.01977 -0.02128 -0.51012 D2 1.64192 -0.00004 -0.00196 -0.02312 -0.02486 1.61706 D3 -2.60602 -0.00210 -0.00379 -0.03343 -0.03649 -2.64251 D4 2.94137 -0.00015 -0.00330 -0.00301 -0.00603 2.93534 D5 -1.21105 -0.00014 -0.00364 -0.00637 -0.00961 -1.22066 D6 0.82420 -0.00220 -0.00546 -0.01667 -0.02124 0.80296 D7 0.60923 -0.00099 0.00045 -0.00720 -0.00696 0.60227 D8 -2.71904 -0.00060 0.00353 -0.02821 -0.02470 -2.74374 D9 -2.82834 -0.00150 0.00294 -0.03486 -0.03253 -2.86087 D10 0.12657 -0.00110 0.00602 -0.05587 -0.05027 0.07630 D11 -1.81017 0.00440 0.00570 0.02639 0.03351 -1.77665 D12 1.62001 0.00415 0.00384 0.04534 0.05088 1.67088 D13 -0.11731 -0.00006 0.00129 0.03552 0.03693 -0.08038 D14 1.96602 -0.00023 0.00028 0.04204 0.04256 2.00858 D15 -2.29363 0.00022 0.00037 0.04917 0.04988 -2.24376 D16 -2.23262 0.00067 0.00184 0.04674 0.04847 -2.18415 D17 -0.14928 0.00050 0.00083 0.05326 0.05410 -0.09519 D18 1.87424 0.00096 0.00092 0.06038 0.06142 1.93566 D19 2.05760 0.00104 0.00183 0.04597 0.04707 2.10467 D20 -2.14226 0.00087 0.00083 0.05249 0.05270 -2.08956 D21 -0.11873 0.00132 0.00091 0.05961 0.06002 -0.05871 D22 1.29090 0.00210 -0.00003 0.15137 0.15131 1.44221 D23 -0.88865 0.00111 -0.00077 0.14011 0.13970 -0.74895 D24 -2.93036 0.00035 -0.00136 0.13611 0.13492 -2.79543 D25 -0.05431 0.00101 0.00147 0.00769 0.00920 -0.04511 D26 2.91458 0.00111 0.00396 -0.01722 -0.01304 2.90154 D27 -3.00886 0.00017 -0.00148 0.02597 0.02418 -2.98468 D28 -0.03997 0.00027 0.00101 0.00106 0.00193 -0.03804 D29 0.65583 -0.00075 0.00040 -0.03993 -0.03966 0.61617 D30 -2.82362 -0.00077 -0.00443 -0.01951 -0.02399 -2.84761 D31 -1.44940 -0.00075 0.00079 -0.04638 -0.04567 -1.49507 D32 1.35433 -0.00076 -0.00403 -0.02595 -0.03000 1.32433 D33 2.80629 0.00100 0.00162 -0.03492 -0.03347 2.77282 D34 -0.67317 0.00099 -0.00320 -0.01450 -0.01780 -0.69097 D35 -0.59303 0.00078 -0.00182 0.01568 0.01406 -0.57897 D36 2.90120 0.00160 0.00288 -0.00003 0.00279 2.90399 D37 2.72312 0.00094 -0.00451 0.04269 0.03834 2.76147 D38 -0.06583 0.00176 0.00019 0.02697 0.02707 -0.03876 D39 -0.13056 0.00246 0.00149 0.03422 0.03552 -0.09504 D40 2.50491 0.00153 -0.00873 0.07045 0.06171 2.56662 D41 1.66113 0.00158 0.00526 0.01081 0.01555 1.67668 D42 -1.98659 0.00065 -0.00497 0.04705 0.04174 -1.94485 D43 -2.72273 0.00020 0.00785 -0.01029 -0.00276 -2.72549 D44 -0.08726 -0.00073 -0.00238 0.02595 0.02343 -0.06383 D45 0.17481 -0.00261 0.00153 -0.04921 -0.04756 0.12725 D46 -2.15847 0.00178 -0.00043 -0.01876 -0.01923 -2.17769 D47 2.87774 0.00088 -0.00455 -0.00242 -0.00725 2.87050 D48 0.23954 0.00187 0.00248 -0.01955 -0.01670 0.22284 D49 2.21297 0.00124 0.00453 -0.03230 -0.02772 2.18525 D50 -2.07097 -0.00096 0.00314 -0.03430 -0.03136 -2.10233 D51 0.03088 -0.00114 -0.00393 -0.00398 -0.00788 0.02301 D52 -2.73207 -0.00049 0.00478 -0.03034 -0.02598 -2.75805 D53 0.07510 -0.00053 0.00478 -0.02619 -0.02128 0.05382 D54 -1.93906 -0.00098 0.00610 -0.02713 -0.02041 -1.95947 D55 2.12719 -0.00131 0.00550 -0.04156 -0.03578 2.09141 D56 -0.15011 0.00158 -0.00395 0.04475 0.04085 -0.10927 D57 1.90020 0.00077 -0.00375 0.04673 0.04243 1.94263 D58 -2.19239 0.00101 -0.00376 0.04907 0.04534 -2.14704 D59 1.22087 0.00073 -0.00342 0.06199 0.05868 1.27955 D60 -0.78527 -0.00104 -0.00309 0.05734 0.05497 -0.73030 D61 -2.91262 0.00047 -0.00327 0.07151 0.06856 -2.84406 D62 -0.56828 -0.00167 0.00685 -0.17925 -0.17051 -0.73879 Item Value Threshold Converged? Maximum Force 0.013172 0.000450 NO RMS Force 0.002509 0.000300 NO Maximum Displacement 0.195248 0.001800 NO RMS Displacement 0.044189 0.001200 NO Predicted change in Energy=-2.593829D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568035 0.606208 0.177399 2 6 0 0.032692 0.106378 1.491967 3 6 0 1.339482 -0.207369 -0.622920 4 6 0 -0.211791 -1.419853 1.514136 5 6 0 1.042873 -1.600770 -0.644787 6 6 0 0.033578 -2.067156 0.178972 7 6 0 -1.226956 0.299754 -1.057147 8 6 0 -1.591146 -1.024967 -0.876532 9 8 0 -2.679441 -1.085854 0.027803 10 8 0 -2.132807 1.142475 -0.385013 11 6 0 -3.012863 0.281755 0.392775 12 1 0 1.474239 -2.227204 -1.421644 13 1 0 2.020353 0.213009 -1.358173 14 1 0 -0.386980 -3.063118 0.054430 15 1 0 0.564942 1.687880 0.049660 16 1 0 -0.718208 0.812145 -1.852077 17 1 0 -1.526257 -1.913155 -1.473852 18 1 0 -2.775422 0.458045 1.448797 19 1 0 -4.048775 0.480528 0.094637 20 1 0 0.473635 -1.898440 2.248032 21 1 0 -1.240239 -1.632839 1.868462 22 1 0 0.763247 0.385436 2.280186 23 1 0 -0.915885 0.595167 1.781833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504829 0.000000 3 C 1.377515 2.505769 0.000000 4 C 2.549493 1.545847 2.905783 0.000000 5 C 2.402543 2.915568 1.424788 2.503570 0.000000 6 C 2.726265 2.539332 2.409818 1.503952 1.383753 7 C 2.200002 2.849927 2.651854 3.255626 2.989006 8 C 2.904061 3.086515 3.053091 2.788162 2.706162 9 O 3.664908 3.304672 4.164963 2.900007 3.817478 10 O 2.810415 3.047283 3.733023 3.723250 4.204500 11 C 3.602011 3.242589 4.495974 3.463946 4.590145 12 H 3.377332 4.001598 2.176202 3.480419 1.087199 13 H 2.149841 3.476415 1.086693 3.987338 2.180409 14 H 3.793564 3.505473 3.405110 2.204939 2.161446 15 H 1.089193 2.205604 2.155051 3.522216 3.394981 16 H 2.411557 3.499227 2.604673 4.070585 3.221974 17 H 3.668771 3.912150 3.441838 3.301400 2.717602 18 H 3.580099 2.830377 4.654806 3.178517 4.816761 19 H 4.619261 4.330230 5.479178 4.510972 5.550083 20 H 3.251106 2.187547 3.442641 1.112411 2.963283 21 H 3.338095 2.187916 3.859262 1.108429 3.395593 22 H 2.123337 1.110348 3.018524 2.190113 3.546642 23 H 2.185485 1.105774 3.393166 2.151212 3.814100 6 7 8 9 10 6 C 0.000000 7 C 2.952829 0.000000 8 C 2.199995 1.385693 0.000000 9 O 2.888993 2.281828 1.416303 0.000000 10 O 3.913187 1.408016 2.287530 2.331239 0.000000 11 C 3.852778 2.300448 2.310831 1.454211 1.456122 12 H 2.159419 3.716830 3.337530 4.544957 5.043820 13 H 3.392528 3.262385 3.848050 5.069126 4.365740 14 H 1.088265 3.640065 2.543770 3.027484 4.574717 15 H 3.794650 2.522461 3.586933 4.268501 2.786441 16 H 3.602877 1.073910 2.255813 3.314028 2.064579 17 H 2.277857 2.271606 1.072324 2.066211 3.300053 18 H 3.984919 2.950009 3.001498 2.100491 2.060159 19 H 4.812838 3.053186 3.041319 2.081608 2.083068 20 H 2.122057 4.318365 3.845670 3.941016 4.793081 21 H 2.160004 3.506320 2.833309 2.399693 3.684724 22 H 3.311000 3.886648 4.182974 4.369213 4.007932 23 H 3.249401 2.871208 3.185548 3.002096 2.544732 11 12 13 14 15 11 C 0.000000 12 H 5.451704 0.000000 13 H 5.329522 2.501381 0.000000 14 H 4.265901 2.518270 4.303918 0.000000 15 H 3.859483 4.280121 2.505086 4.845427 0.000000 16 H 3.253632 3.772233 2.846510 4.331530 2.455604 17 H 3.242210 3.017338 4.136714 2.226210 4.434147 18 H 1.096648 5.788748 5.562246 4.477444 3.824671 19 H 1.096134 6.335187 6.246322 5.095859 4.769288 20 H 4.511197 3.817829 4.455925 2.628503 4.207478 21 H 2.997585 4.306560 4.944673 2.462613 4.194508 22 H 4.222804 4.586386 3.853272 4.262574 2.590547 23 H 2.534763 4.892927 4.315921 4.080038 2.527310 16 17 18 19 20 16 H 0.000000 17 H 2.867623 0.000000 18 H 3.905545 3.965461 0.000000 19 H 3.871995 3.814836 1.858946 0.000000 20 H 5.057535 4.225187 4.092453 5.545159 0.000000 21 H 4.482508 3.366222 2.627680 3.937086 1.775382 22 H 4.410486 4.961668 3.635747 5.285945 2.302389 23 H 3.645745 4.154963 1.894094 3.560164 2.892435 21 22 23 21 H 0.000000 22 H 2.873483 0.000000 23 H 2.253157 1.764037 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 0.955801 1.308251 0.513072 2 6 0 0.631132 0.305921 1.587517 3 6 0 1.919299 1.037487 -0.433452 4 6 0 0.865608 -1.158431 1.151241 5 6 0 2.062477 -0.308916 -0.876984 6 6 0 1.264508 -1.277467 -0.293952 7 6 0 -0.689077 0.858605 -0.876966 8 6 0 -0.626285 -0.505579 -1.111918 9 8 0 -1.621461 -1.153687 -0.340235 10 8 0 -1.792537 1.153532 -0.053617 11 6 0 -2.348052 -0.120544 0.380465 12 1 0 2.645639 -0.518519 -1.770287 13 1 0 2.420899 1.839919 -0.967683 14 1 0 1.165693 -2.269985 -0.729225 15 1 0 0.619028 2.326465 0.703242 16 1 0 -0.380892 1.710698 -1.453371 17 1 0 -0.307528 -1.115341 -1.934393 18 1 0 -2.150208 -0.201919 1.456045 19 1 0 -3.402077 -0.161782 0.082403 20 1 0 1.682217 -1.604731 1.760688 21 1 0 -0.039511 -1.763975 1.357854 22 1 0 1.260372 0.544432 2.470717 23 1 0 -0.414103 0.380017 1.940689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8833627 1.0925703 1.0188789 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9284162129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.009744 0.013374 0.004875 Ang= 1.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.523570757332E-02 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012598468 0.000338966 0.005117011 2 6 -0.001711817 -0.004345215 0.001162959 3 6 -0.001745436 0.002476039 0.001730720 4 6 0.002061297 0.000399453 -0.000724961 5 6 -0.006811801 -0.004744404 0.005197641 6 6 0.019497821 -0.002433101 0.001279040 7 6 -0.014894507 -0.007852367 -0.009678528 8 6 -0.012228464 0.011503801 -0.005785591 9 8 -0.000189789 0.001155335 -0.000719881 10 8 0.000570286 -0.000427087 0.000788687 11 6 0.001160960 0.001126540 -0.002173808 12 1 -0.000160092 0.001042878 0.001058690 13 1 -0.000501543 -0.001385033 -0.000166280 14 1 0.001601639 -0.000750724 0.001123414 15 1 0.001522800 0.000394310 0.001961447 16 1 0.000096508 0.000417089 0.001608578 17 1 -0.000246157 0.001116677 0.000075232 18 1 -0.000299828 -0.003097710 0.002241809 19 1 -0.000137565 -0.000088963 -0.000828757 20 1 -0.000795975 0.000587491 -0.000327419 21 1 -0.000191655 -0.000275249 -0.000643572 22 1 0.000375361 -0.000695993 -0.000307511 23 1 0.000429489 0.005537266 -0.001988920 ------------------------------------------------------------------- Cartesian Forces: Max 0.019497821 RMS 0.004636983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018087810 RMS 0.002235220 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.49D-03 DEPred=-2.59D-03 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 4.27D-01 DXNew= 2.4000D+00 1.2805D+00 Trust test= 9.58D-01 RLast= 4.27D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00370 0.00428 0.00723 0.01018 0.01234 Eigenvalues --- 0.01566 0.01780 0.01817 0.02019 0.02076 Eigenvalues --- 0.02304 0.02818 0.02931 0.03682 0.04032 Eigenvalues --- 0.04418 0.04902 0.05422 0.05863 0.06981 Eigenvalues --- 0.07355 0.07566 0.08972 0.09292 0.10220 Eigenvalues --- 0.10557 0.10769 0.11614 0.14702 0.14880 Eigenvalues --- 0.15439 0.15633 0.15763 0.17101 0.19517 Eigenvalues --- 0.20603 0.22271 0.23226 0.26839 0.27667 Eigenvalues --- 0.28884 0.30564 0.31176 0.32273 0.32521 Eigenvalues --- 0.32716 0.33027 0.33092 0.33228 0.33658 Eigenvalues --- 0.33855 0.34463 0.34782 0.35455 0.36067 Eigenvalues --- 0.36277 0.36846 0.38412 0.42698 0.46228 Eigenvalues --- 0.600041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.47723992D-03 EMin= 3.70120754D-03 Quartic linear search produced a step of 0.13290. Iteration 1 RMS(Cart)= 0.03770097 RMS(Int)= 0.00189200 Iteration 2 RMS(Cart)= 0.00200864 RMS(Int)= 0.00084099 Iteration 3 RMS(Cart)= 0.00000708 RMS(Int)= 0.00084098 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00084098 Iteration 1 RMS(Cart)= 0.00008304 RMS(Int)= 0.00003965 Iteration 2 RMS(Cart)= 0.00002423 RMS(Int)= 0.00004411 Iteration 3 RMS(Cart)= 0.00001147 RMS(Int)= 0.00004871 Iteration 4 RMS(Cart)= 0.00000537 RMS(Int)= 0.00005126 Iteration 5 RMS(Cart)= 0.00000252 RMS(Int)= 0.00005253 Iteration 6 RMS(Cart)= 0.00000118 RMS(Int)= 0.00005314 Iteration 7 RMS(Cart)= 0.00000055 RMS(Int)= 0.00005343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84371 -0.00115 0.00157 -0.00026 0.00093 2.84464 R2 2.60313 -0.00297 0.00053 -0.01724 -0.01675 2.58638 R3 4.15740 0.00942 0.00000 0.00000 0.00000 4.15740 R4 2.05828 -0.00154 -0.00001 -0.00204 -0.00169 2.05658 R5 2.92123 -0.00167 0.00273 0.00067 0.00334 2.92457 R6 2.09825 -0.00015 0.00056 0.00112 0.00169 2.09994 R7 2.08961 0.00224 -0.00003 0.00393 0.00315 2.09276 R8 2.69246 -0.00101 0.00349 0.01535 0.01882 2.71128 R9 2.05355 -0.00074 0.00040 -0.00100 -0.00059 2.05296 R10 2.84206 -0.00055 0.00178 -0.00275 -0.00083 2.84123 R11 2.10215 -0.00096 0.00028 -0.00142 -0.00114 2.10101 R12 2.09463 0.00002 0.00001 0.00044 0.00045 2.09507 R13 2.61491 -0.01086 0.00411 -0.03979 -0.03566 2.57925 R14 2.05451 -0.00142 0.00000 -0.00308 -0.00308 2.05143 R15 4.15739 0.01809 0.00000 0.00000 0.00000 4.15739 R16 2.05652 -0.00006 0.00093 -0.00079 0.00014 2.05666 R17 2.61858 -0.00387 0.00280 -0.02008 -0.01728 2.60130 R18 2.66076 -0.00081 -0.00061 -0.00037 -0.00077 2.65999 R19 4.76676 0.00449 0.00120 0.07278 0.07294 4.83970 R20 2.02940 -0.00095 -0.00034 -0.00327 -0.00361 2.02579 R21 2.67642 -0.00161 0.00154 -0.00432 -0.00237 2.67406 R22 2.02640 -0.00098 0.00135 -0.00432 -0.00297 2.02343 R23 2.74806 -0.00179 0.00058 -0.00089 0.00000 2.74806 R24 2.75167 -0.00162 -0.00056 -0.00513 -0.00565 2.74602 R25 2.07237 0.00109 0.00073 0.00334 0.00405 2.07641 R26 2.07139 0.00034 -0.00034 -0.00011 -0.00045 2.07095 R27 3.57932 0.00115 -0.00996 -0.03430 -0.04486 3.53446 A1 2.10667 0.00010 0.00129 0.00848 0.00947 2.11614 A2 2.01673 0.00033 -0.00474 -0.01855 -0.02266 1.99407 A3 2.11763 -0.00029 0.00277 0.01025 0.01265 2.13028 A4 1.97875 -0.00180 0.00047 -0.00261 -0.00212 1.97662 A5 1.87820 0.00070 -0.00160 -0.00847 -0.00982 1.86838 A6 1.96855 -0.00054 0.00012 -0.00710 -0.00786 1.96069 A7 1.91985 -0.00033 0.00028 -0.00434 -0.00413 1.91573 A8 1.87234 0.00263 0.00118 0.02158 0.02244 1.89478 A9 1.84132 -0.00063 -0.00050 0.00090 0.00123 1.84255 A10 2.06001 0.00043 -0.00071 0.00241 0.00160 2.06161 A11 2.11240 0.00108 0.00170 0.01388 0.01565 2.12805 A12 2.09251 -0.00146 -0.00137 -0.01551 -0.01684 2.07567 A13 1.96753 0.00042 -0.00030 0.00496 0.00444 1.97197 A14 1.91429 -0.00042 0.00054 -0.00348 -0.00295 1.91134 A15 1.91882 0.00034 0.00220 0.00782 0.01016 1.92898 A16 1.87549 -0.00014 0.00045 0.00047 0.00125 1.87673 A17 1.93100 -0.00033 -0.00243 -0.00895 -0.01159 1.91941 A18 1.85265 0.00009 -0.00049 -0.00141 -0.00195 1.85070 A19 2.06272 0.00027 -0.00006 0.00484 0.00472 2.06744 A20 2.08503 -0.00041 -0.00124 -0.01058 -0.01178 2.07325 A21 2.11832 0.00019 0.00079 0.00598 0.00675 2.12507 A22 2.09721 0.00113 0.00139 0.01091 0.01184 2.10905 A23 2.01800 -0.00078 -0.00222 -0.02316 -0.02635 1.99165 A24 2.12023 -0.00061 0.00141 -0.01084 -0.01052 2.10970 A25 1.91864 0.00048 0.00000 0.00673 0.00627 1.92491 A26 2.28578 -0.00070 -0.00324 0.01933 0.01651 2.30228 A27 2.31464 0.00098 0.00334 0.02047 0.02356 2.33820 A28 1.48890 -0.00038 -0.00058 -0.02762 -0.02862 1.46029 A29 1.95257 -0.00095 -0.00093 -0.00573 -0.00759 1.94498 A30 1.29293 -0.00045 -0.00139 -0.04195 -0.04301 1.24992 A31 1.90316 0.00057 -0.00056 0.00221 0.00126 1.90442 A32 2.35087 -0.00081 0.00030 0.00256 0.00298 2.35385 A33 1.94611 0.00001 0.00145 -0.00439 -0.00261 1.94350 A34 1.87130 -0.00051 -0.00009 -0.00090 -0.00107 1.87023 A35 1.86505 -0.00080 0.00112 -0.00223 -0.00140 1.86365 A36 1.85800 0.00035 0.00055 -0.00005 0.00017 1.85817 A37 1.92114 -0.00072 0.00012 -0.01330 -0.01390 1.90723 A38 1.89543 -0.00028 0.00007 0.00052 0.00087 1.89630 A39 1.86344 0.00017 -0.00040 0.00024 -0.00063 1.86281 A40 1.89516 -0.00022 -0.00193 -0.00295 -0.00471 1.89045 A41 2.02348 0.00070 0.00150 0.01460 0.01701 2.04049 A42 1.05523 0.00256 -0.00053 -0.03206 -0.03228 1.02295 A43 1.97525 0.00042 -0.00447 -0.03068 -0.04005 1.93520 A44 2.44044 0.00121 -0.00373 -0.02601 -0.03526 2.40518 D1 -0.51012 0.00109 -0.00283 0.02069 0.01787 -0.49225 D2 1.61706 0.00002 -0.00330 0.00755 0.00451 1.62157 D3 -2.64251 -0.00061 -0.00485 -0.00057 -0.00430 -2.64681 D4 2.93534 0.00065 -0.00080 0.01849 0.01780 2.95314 D5 -1.22066 -0.00042 -0.00128 0.00534 0.00443 -1.21623 D6 0.80296 -0.00105 -0.00282 -0.00278 -0.00438 0.79858 D7 0.60227 -0.00058 -0.00092 -0.03445 -0.03553 0.56674 D8 -2.74374 -0.00045 -0.00328 -0.03204 -0.03528 -2.77903 D9 -2.86087 0.00000 -0.00432 -0.03714 -0.04162 -2.90250 D10 0.07630 0.00013 -0.00668 -0.03473 -0.04137 0.03492 D11 -1.77665 0.00170 0.00445 0.02850 0.03503 -1.74162 D12 1.67088 0.00118 0.00676 0.02666 0.03563 1.70651 D13 -0.08038 0.00029 0.00491 0.01189 0.01695 -0.06343 D14 2.00858 0.00010 0.00566 0.01332 0.01939 2.02797 D15 -2.24376 0.00016 0.00663 0.01411 0.02119 -2.22257 D16 -2.18415 0.00084 0.00644 0.02762 0.03382 -2.15032 D17 -0.09519 0.00065 0.00719 0.02906 0.03626 -0.05892 D18 1.93566 0.00071 0.00816 0.02985 0.03806 1.97372 D19 2.10467 0.00033 0.00626 0.01711 0.02227 2.12694 D20 -2.08956 0.00014 0.00700 0.01854 0.02471 -2.06485 D21 -0.05871 0.00020 0.00798 0.01934 0.02651 -0.03220 D22 1.44221 0.00034 0.02011 0.14226 0.16191 1.60412 D23 -0.74895 0.00107 0.01857 0.13450 0.15341 -0.59555 D24 -2.79543 0.00051 0.01793 0.12885 0.14676 -2.64868 D25 -0.04511 0.00044 0.00122 0.01513 0.01661 -0.02849 D26 2.90154 0.00074 -0.00173 0.01718 0.01566 2.91720 D27 -2.98468 0.00001 0.00321 0.00922 0.01250 -2.97218 D28 -0.03804 0.00031 0.00026 0.01126 0.01155 -0.02649 D29 0.61617 0.00007 -0.00527 -0.02949 -0.03501 0.58117 D30 -2.84761 -0.00090 -0.00319 -0.10721 -0.11015 -2.95776 D31 -1.49507 0.00043 -0.00607 -0.02852 -0.03493 -1.53000 D32 1.32433 -0.00054 -0.00399 -0.10624 -0.11007 1.21426 D33 2.77282 0.00057 -0.00445 -0.02239 -0.02725 2.74557 D34 -0.69097 -0.00040 -0.00237 -0.10011 -0.10239 -0.79336 D35 -0.57897 -0.00002 0.00187 0.01736 0.01930 -0.55966 D36 2.90399 0.00101 0.00037 0.10167 0.10205 3.00605 D37 2.76147 -0.00025 0.00510 0.01721 0.02246 2.78392 D38 -0.03876 0.00078 0.00360 0.10152 0.10521 0.06645 D39 -0.09504 0.00082 0.00472 0.04170 0.04652 -0.04852 D40 2.56662 0.00030 0.00820 0.04152 0.05014 2.61676 D41 1.67668 0.00036 0.00207 0.01915 0.02032 1.69700 D42 -1.94485 -0.00016 0.00555 0.01897 0.02395 -1.92090 D43 -2.72549 -0.00015 -0.00037 -0.00834 -0.00922 -2.73471 D44 -0.06383 -0.00067 0.00311 -0.00852 -0.00560 -0.06943 D45 0.12725 -0.00076 -0.00632 -0.04407 -0.05040 0.07685 D46 -2.17769 0.00006 -0.00256 -0.05506 -0.05791 -2.23561 D47 2.87050 0.00051 -0.00096 0.00237 0.00094 2.87144 D48 0.22284 0.00068 -0.00222 0.00841 0.00642 0.22926 D49 2.18525 0.00080 -0.00368 -0.00230 -0.00702 2.17823 D50 -2.10233 0.00002 -0.00417 0.01048 0.00649 -2.09584 D51 0.02301 -0.00060 -0.00105 -0.02202 -0.02317 -0.00017 D52 -2.75805 0.00009 -0.00345 -0.02350 -0.02729 -2.78533 D53 0.05382 0.00018 -0.00283 -0.00486 -0.00759 0.04623 D54 -1.95947 0.00014 -0.00271 0.00154 -0.00007 -1.95954 D55 2.09141 -0.00004 -0.00476 -0.00807 -0.01255 2.07886 D56 -0.10927 0.00039 0.00543 0.02987 0.03506 -0.07420 D57 1.94263 -0.00018 0.00564 0.01461 0.01883 1.96146 D58 -2.14704 0.00065 0.00603 0.03076 0.03631 -2.11074 D59 1.27955 0.00088 0.00780 0.09197 0.09924 1.37878 D60 -0.73030 0.00073 0.00731 0.09861 0.10630 -0.62399 D61 -2.84406 0.00043 0.00911 0.09280 0.10175 -2.74230 D62 -0.73879 -0.00158 -0.02266 -0.17860 -0.19879 -0.93758 Item Value Threshold Converged? Maximum Force 0.010841 0.000450 NO RMS Force 0.001282 0.000300 NO Maximum Displacement 0.164836 0.001800 NO RMS Displacement 0.038740 0.001200 NO Predicted change in Energy=-1.473782D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.584196 0.613123 0.159448 2 6 0 0.012106 0.122592 1.462551 3 6 0 1.345271 -0.202451 -0.633532 4 6 0 -0.247860 -1.402932 1.479938 5 6 0 1.047015 -1.605816 -0.643636 6 6 0 0.044072 -2.063333 0.161153 7 6 0 -1.232286 0.283327 -1.037062 8 6 0 -1.603190 -1.031675 -0.869473 9 8 0 -2.697274 -1.094064 0.025766 10 8 0 -2.097320 1.129855 -0.318406 11 6 0 -3.004889 0.270615 0.422958 12 1 0 1.491190 -2.229149 -1.413460 13 1 0 2.026653 0.195345 -1.380321 14 1 0 -0.299753 -3.093758 0.094132 15 1 0 0.601214 1.696584 0.058389 16 1 0 -0.711680 0.817452 -1.807043 17 1 0 -1.538400 -1.916972 -1.468275 18 1 0 -2.765582 0.401291 1.487381 19 1 0 -4.029909 0.503281 0.112805 20 1 0 0.401392 -1.881574 2.245113 21 1 0 -1.291569 -1.615865 1.787294 22 1 0 0.740135 0.388790 2.258771 23 1 0 -0.927226 0.643391 1.732453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505318 0.000000 3 C 1.368654 2.505303 0.000000 4 C 2.549605 1.547613 2.906196 0.000000 5 C 2.404753 2.914525 1.434745 2.495482 0.000000 6 C 2.730413 2.544195 2.405728 1.503512 1.364882 7 C 2.200002 2.796857 2.653793 3.185570 2.986446 8 C 2.923815 3.062654 3.071921 2.737606 2.721071 9 O 3.701405 3.299294 4.191875 2.865248 3.837928 10 O 2.772343 2.938718 3.704831 3.615184 4.180492 11 C 3.615007 3.194514 4.501539 3.393991 4.590920 12 H 3.372712 3.998726 2.176485 3.475439 1.085570 13 H 2.150840 3.485056 1.086378 3.988606 2.178664 14 H 3.811377 3.509236 3.405181 2.186789 2.138237 15 H 1.088297 2.190015 2.153766 3.514075 3.405499 16 H 2.363923 3.420079 2.578445 3.993680 3.212282 17 H 3.681885 3.892766 3.457158 3.259094 2.731524 18 H 3.609610 2.791744 4.664963 3.097450 4.806829 19 H 4.615647 4.278390 5.472443 4.450460 5.549383 20 H 3.256828 2.186465 3.463662 1.111809 2.972834 21 H 3.337179 2.197103 3.848515 1.108665 3.373203 22 H 2.117025 1.111240 3.013498 2.189288 3.535052 23 H 2.181663 1.107439 3.387857 2.170884 3.821304 6 7 8 9 10 6 C 0.000000 7 C 2.927733 0.000000 8 C 2.199995 1.376549 0.000000 9 O 2.910805 2.274423 1.415050 0.000000 10 O 3.874530 1.407608 2.284743 2.328994 0.000000 11 C 3.848638 2.296507 2.308917 1.454213 1.453133 12 H 2.145006 3.724450 3.362298 4.571981 5.035817 13 H 3.377632 3.278147 3.865527 5.094619 4.359831 14 H 1.088340 3.681565 2.622912 3.122749 4.608725 15 H 3.802360 2.561060 3.628184 4.320740 2.783028 16 H 3.569857 1.072002 2.256789 3.309934 2.057579 17 H 2.276109 2.262955 1.070753 2.062116 3.304201 18 H 3.965779 2.955965 2.993211 2.092145 2.058700 19 H 4.815305 3.032700 3.034786 2.082066 2.076881 20 H 2.122170 4.257743 3.800174 3.891967 4.678023 21 H 2.151395 3.404033 2.738028 2.313280 3.552772 22 H 3.301123 3.842406 4.158702 4.359007 3.904122 23 H 3.277004 2.809435 3.167459 3.010747 2.410766 11 12 13 14 15 11 C 0.000000 12 H 5.462231 0.000000 13 H 5.345456 2.483141 0.000000 14 H 4.329537 2.495567 4.290032 0.000000 15 H 3.894904 4.285997 2.521008 4.874463 0.000000 16 H 3.245111 3.780121 2.840348 4.368262 2.444668 17 H 3.242358 3.046125 4.144783 2.315208 4.468382 18 H 1.098790 5.783960 5.588528 4.498536 3.880092 19 H 1.095899 6.346509 6.245494 5.181998 4.782701 20 H 4.422094 3.833226 4.483173 2.566655 4.198202 21 H 2.890620 4.285404 4.932025 2.456556 4.188563 22 H 4.172455 4.571976 3.864653 4.230269 2.563455 23 H 2.484034 4.898672 4.314570 4.128451 2.499567 16 17 18 19 20 16 H 0.000000 17 H 2.876683 0.000000 18 H 3.904476 3.951736 0.000000 19 H 3.846448 3.816418 1.870397 0.000000 20 H 4.994361 4.189666 3.976852 5.465409 0.000000 21 H 4.379105 3.278768 2.516263 3.846192 1.773787 22 H 4.338474 4.939548 3.589603 5.231787 2.295536 23 H 3.550322 4.144110 1.870354 3.502789 2.898878 21 22 23 21 H 0.000000 22 H 2.892880 0.000000 23 H 2.289103 1.766897 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 0.983677 1.348068 0.399881 2 6 0 0.576765 0.453007 1.539736 3 6 0 1.953275 0.969493 -0.488812 4 6 0 0.776336 -1.051427 1.236491 5 6 0 2.080449 -0.425955 -0.797103 6 6 0 1.253585 -1.309448 -0.165724 7 6 0 -0.651962 0.769268 -0.952776 8 6 0 -0.620755 -0.601542 -1.074402 9 8 0 -1.651095 -1.160645 -0.281831 10 8 0 -1.729788 1.162527 -0.137302 11 6 0 -2.347276 -0.055959 0.358274 12 1 0 2.690584 -0.720466 -1.645314 13 1 0 2.490124 1.692857 -1.096065 14 1 0 1.227831 -2.357376 -0.458412 15 1 0 0.682002 2.387058 0.517708 16 1 0 -0.308769 1.578860 -1.565940 17 1 0 -0.296860 -1.285475 -1.831923 18 1 0 -2.160309 -0.087755 1.440574 19 1 0 -3.394426 -0.067368 0.035253 20 1 0 1.535101 -1.472837 1.931335 21 1 0 -0.159754 -1.613922 1.427470 22 1 0 1.191937 0.744073 2.418200 23 1 0 -0.474965 0.614262 1.846789 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9024048 1.1044513 1.0234963 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.8782842246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998945 0.044012 0.009444 0.009090 Ang= 5.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.611105439464E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9998 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 0.013874844 0.002400076 0.010753908 2 6 0.000453362 -0.006125192 0.002804035 3 6 -0.000096853 -0.002700959 -0.001573494 4 6 0.001250980 0.003349354 0.001925684 5 6 0.003522065 0.004688580 -0.004633488 6 6 0.015928354 -0.011706598 0.014980983 7 6 -0.014819610 -0.001055266 -0.012062692 8 6 -0.015445707 0.008550684 -0.009623851 9 8 -0.001166952 -0.000029569 0.000143345 10 8 -0.000869866 0.001126424 -0.000985003 11 6 0.000239480 0.000081081 -0.000529894 12 1 0.000738263 0.000204847 0.000119935 13 1 -0.000349140 -0.000347833 0.000359233 14 1 -0.002644149 -0.000691819 -0.001768962 15 1 0.001284872 0.001125301 -0.000275378 16 1 0.000023986 0.000016663 -0.000400153 17 1 0.000145748 -0.000232255 -0.000108107 18 1 -0.001746677 -0.001989345 0.001540646 19 1 -0.000591255 -0.000377917 0.000152836 20 1 -0.000574269 0.000520452 -0.000205260 21 1 -0.000241248 0.000591986 0.000496443 22 1 -0.000269676 -0.000710603 0.000206291 23 1 0.001353447 0.003311909 -0.001317057 ------------------------------------------------------------------- Cartesian Forces: Max 0.015928354 RMS 0.005210432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021578277 RMS 0.002531210 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -8.75D-04 DEPred=-1.47D-03 R= 5.94D-01 TightC=F SS= 1.41D+00 RLast= 5.07D-01 DXNew= 2.4000D+00 1.5199D+00 Trust test= 5.94D-01 RLast= 5.07D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00386 0.00461 0.00864 0.01188 0.01223 Eigenvalues --- 0.01554 0.01788 0.01807 0.02002 0.02028 Eigenvalues --- 0.02251 0.02849 0.03080 0.03604 0.03918 Eigenvalues --- 0.04371 0.04728 0.05383 0.05825 0.07034 Eigenvalues --- 0.07290 0.07665 0.09091 0.09374 0.10280 Eigenvalues --- 0.10641 0.10898 0.11693 0.14568 0.14722 Eigenvalues --- 0.15339 0.15632 0.15844 0.16860 0.19789 Eigenvalues --- 0.20699 0.22310 0.23237 0.27047 0.28040 Eigenvalues --- 0.29354 0.30691 0.31137 0.32295 0.32484 Eigenvalues --- 0.32719 0.33040 0.33082 0.33338 0.33570 Eigenvalues --- 0.33891 0.34531 0.35286 0.35394 0.36038 Eigenvalues --- 0.36702 0.36856 0.38369 0.43288 0.47863 Eigenvalues --- 0.588141000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.48074662D-04 EMin= 3.85563141D-03 Quartic linear search produced a step of -0.23328. Iteration 1 RMS(Cart)= 0.01872686 RMS(Int)= 0.00065453 Iteration 2 RMS(Cart)= 0.00068598 RMS(Int)= 0.00015601 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00015601 Iteration 1 RMS(Cart)= 0.00001215 RMS(Int)= 0.00000742 Iteration 2 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000828 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000916 Iteration 4 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000966 Iteration 5 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84464 0.00193 -0.00022 0.00277 0.00232 2.84696 R2 2.58638 0.00087 0.00391 -0.00238 0.00149 2.58787 R3 4.15740 0.01366 0.00000 0.00000 -0.00001 4.15739 R4 2.05658 0.00051 0.00039 0.00347 0.00368 2.06026 R5 2.92457 -0.00412 -0.00078 -0.01044 -0.01122 2.91335 R6 2.09994 -0.00020 -0.00039 -0.00001 -0.00040 2.09954 R7 2.09276 0.00211 -0.00073 0.00389 0.00313 2.09589 R8 2.71128 -0.00317 -0.00439 -0.00087 -0.00526 2.70601 R9 2.05296 -0.00059 0.00014 -0.00195 -0.00181 2.05115 R10 2.84123 0.00168 0.00019 0.00607 0.00634 2.84757 R11 2.10101 -0.00070 0.00027 -0.00288 -0.00261 2.09840 R12 2.09507 0.00025 -0.00010 0.00062 0.00051 2.09559 R13 2.57925 0.00584 0.00832 -0.00212 0.00623 2.58548 R14 2.05143 0.00010 0.00072 -0.00210 -0.00138 2.05005 R15 4.15739 0.02158 0.00000 0.00000 0.00000 4.15739 R16 2.05666 0.00160 -0.00003 0.00520 0.00517 2.06183 R17 2.60130 0.00173 0.00403 0.00035 0.00445 2.60575 R18 2.65999 0.00068 0.00018 0.00159 0.00180 2.66179 R19 4.83970 0.00478 -0.01702 0.02054 0.00386 4.84356 R20 2.02579 0.00031 0.00084 -0.00118 -0.00034 2.02545 R21 2.67406 0.00045 0.00055 0.00241 0.00300 2.67706 R22 2.02343 0.00026 0.00069 0.00053 0.00122 2.02465 R23 2.74806 -0.00018 0.00000 -0.00202 -0.00207 2.74599 R24 2.74602 0.00140 0.00132 0.00122 0.00267 2.74869 R25 2.07641 0.00222 -0.00094 0.00575 0.00486 2.08127 R26 2.07095 0.00043 0.00010 0.00107 0.00117 2.07212 R27 3.53446 0.00327 0.01047 0.03353 0.04388 3.57834 A1 2.11614 0.00095 -0.00221 0.00629 0.00409 2.12023 A2 1.99407 -0.00070 0.00529 -0.01239 -0.00723 1.98684 A3 2.13028 -0.00004 -0.00295 0.00333 0.00048 2.13076 A4 1.97662 0.00074 0.00050 0.00071 0.00118 1.97780 A5 1.86838 0.00035 0.00229 0.00557 0.00797 1.87635 A6 1.96069 -0.00101 0.00183 -0.02500 -0.02330 1.93739 A7 1.91573 -0.00049 0.00096 -0.00207 -0.00117 1.91456 A8 1.89478 0.00002 -0.00523 0.01215 0.00698 1.90176 A9 1.84255 0.00036 -0.00029 0.00931 0.00905 1.85160 A10 2.06161 -0.00042 -0.00037 0.00038 0.00009 2.06170 A11 2.12805 0.00034 -0.00365 0.00791 0.00422 2.13227 A12 2.07567 0.00004 0.00393 -0.00728 -0.00341 2.07227 A13 1.97197 -0.00081 -0.00104 -0.00042 -0.00122 1.97075 A14 1.91134 0.00028 0.00069 0.00036 0.00093 1.91228 A15 1.92898 -0.00054 -0.00237 -0.00185 -0.00426 1.92472 A16 1.87673 0.00075 -0.00029 0.00670 0.00641 1.88314 A17 1.91941 0.00051 0.00270 -0.00390 -0.00136 1.91806 A18 1.85070 -0.00011 0.00046 -0.00064 -0.00015 1.85055 A19 2.06744 -0.00086 -0.00110 -0.00225 -0.00320 2.06424 A20 2.07325 -0.00018 0.00275 -0.00366 -0.00101 2.07224 A21 2.12507 0.00102 -0.00157 0.00721 0.00555 2.13062 A22 2.10905 0.00055 -0.00276 0.00964 0.00657 2.11562 A23 1.99165 0.00017 0.00615 0.00316 0.00844 2.00009 A24 2.10970 -0.00016 0.00245 0.00791 0.00956 2.11927 A25 1.92491 -0.00021 -0.00146 0.00064 -0.00079 1.92413 A26 2.30228 -0.00232 -0.00385 -0.01332 -0.01719 2.28509 A27 2.33820 -0.00020 -0.00550 0.00745 0.00197 2.34017 A28 1.46029 0.00062 0.00668 0.00901 0.01577 1.47606 A29 1.94498 0.00058 0.00177 -0.00187 0.00021 1.94519 A30 1.24992 0.00167 0.01003 -0.00854 0.00140 1.25132 A31 1.90442 0.00013 -0.00029 -0.00012 -0.00063 1.90379 A32 2.35385 -0.00013 -0.00070 -0.00885 -0.00976 2.34408 A33 1.94350 0.00012 0.00061 -0.00543 -0.00512 1.93838 A34 1.87023 -0.00008 0.00025 0.00024 0.00038 1.87060 A35 1.86365 -0.00041 0.00033 -0.00005 0.00025 1.86390 A36 1.85817 0.00056 -0.00004 0.00043 0.00034 1.85851 A37 1.90723 0.00024 0.00324 -0.01317 -0.00990 1.89733 A38 1.89630 -0.00055 -0.00020 -0.00272 -0.00288 1.89342 A39 1.86281 -0.00014 0.00015 0.00850 0.00868 1.87149 A40 1.89045 0.00016 0.00110 -0.00078 0.00027 1.89072 A41 2.04049 -0.00017 -0.00397 0.00756 0.00353 2.04402 A42 1.02295 0.00459 0.00753 -0.00892 -0.00151 1.02144 A43 1.93520 0.00195 0.00934 -0.02291 -0.01380 1.92140 A44 2.40518 -0.00003 0.00822 -0.03285 -0.02459 2.38059 D1 -0.49225 -0.00025 -0.00417 0.00239 -0.00181 -0.49406 D2 1.62157 -0.00016 -0.00105 0.00406 0.00298 1.62455 D3 -2.64681 -0.00006 0.00100 0.00526 0.00610 -2.64071 D4 2.95314 -0.00093 -0.00415 0.01159 0.00730 2.96044 D5 -1.21623 -0.00084 -0.00103 0.01326 0.01208 -1.20415 D6 0.79858 -0.00074 0.00102 0.01446 0.01520 0.81378 D7 0.56674 -0.00010 0.00829 -0.01357 -0.00530 0.56144 D8 -2.77903 -0.00029 0.00823 -0.00876 -0.00052 -2.77954 D9 -2.90250 0.00054 0.00971 -0.02615 -0.01641 -2.91891 D10 0.03492 0.00034 0.00965 -0.02133 -0.01163 0.02329 D11 -1.74162 0.00022 -0.00817 0.00217 -0.00574 -1.74736 D12 1.70651 -0.00065 -0.00831 0.01090 0.00274 1.70925 D13 -0.06343 -0.00010 -0.00395 0.01442 0.01044 -0.05299 D14 2.02797 0.00052 -0.00452 0.02288 0.01842 2.04639 D15 -2.22257 0.00023 -0.00494 0.02124 0.01632 -2.20625 D16 -2.15032 -0.00070 -0.00789 0.00832 0.00033 -2.14999 D17 -0.05892 -0.00008 -0.00846 0.01678 0.00831 -0.05061 D18 1.97372 -0.00036 -0.00888 0.01514 0.00621 1.97993 D19 2.12694 -0.00088 -0.00520 -0.00836 -0.01373 2.11321 D20 -2.06485 -0.00026 -0.00576 0.00010 -0.00576 -2.07061 D21 -0.03220 -0.00054 -0.00618 -0.00154 -0.00786 -0.04006 D22 1.60412 -0.00034 -0.03777 0.09523 0.05722 1.66134 D23 -0.59555 -0.00059 -0.03579 0.10302 0.06700 -0.52855 D24 -2.64868 -0.00022 -0.03424 0.09459 0.06005 -2.58863 D25 -0.02849 -0.00009 -0.00388 0.00560 0.00181 -0.02669 D26 2.91720 -0.00011 -0.00365 0.01365 0.01000 2.92720 D27 -2.97218 0.00005 -0.00292 -0.00086 -0.00371 -2.97589 D28 -0.02649 0.00004 -0.00269 0.00719 0.00448 -0.02201 D29 0.58117 -0.00016 0.00817 -0.02180 -0.01371 0.56745 D30 -2.95776 0.00125 0.02570 0.03372 0.05939 -2.89837 D31 -1.53000 -0.00052 0.00815 -0.02657 -0.01852 -1.54852 D32 1.21426 0.00090 0.02568 0.02895 0.05458 1.26884 D33 2.74557 -0.00106 0.00636 -0.02747 -0.02116 2.72440 D34 -0.79336 0.00035 0.02389 0.02805 0.05194 -0.74142 D35 -0.55966 0.00014 -0.00450 0.01260 0.00814 -0.55152 D36 3.00605 -0.00145 -0.02381 -0.04564 -0.06963 2.93642 D37 2.78392 0.00031 -0.00524 0.00562 0.00048 2.78440 D38 0.06645 -0.00129 -0.02454 -0.05262 -0.07729 -0.01084 D39 -0.04852 0.00000 -0.01085 0.04226 0.03136 -0.01716 D40 2.61676 0.00036 -0.01170 0.00166 -0.01002 2.60673 D41 1.69700 -0.00055 -0.00474 0.04881 0.04405 1.74106 D42 -1.92090 -0.00019 -0.00559 0.00821 0.00266 -1.91824 D43 -2.73471 -0.00063 0.00215 0.02527 0.02746 -2.70725 D44 -0.06943 -0.00028 0.00131 -0.01533 -0.01392 -0.08336 D45 0.07685 0.00014 0.01176 -0.02553 -0.01376 0.06309 D46 -2.23561 0.00245 0.01351 -0.01484 -0.00137 -2.23697 D47 2.87144 0.00046 -0.00022 -0.01013 -0.01023 2.86121 D48 0.22926 -0.00114 -0.00150 -0.01648 -0.01800 0.21126 D49 2.17823 -0.00141 0.00164 -0.01045 -0.00892 2.16932 D50 -2.09584 -0.00150 -0.00151 -0.01389 -0.01559 -2.11143 D51 -0.00017 -0.00019 0.00541 -0.04131 -0.03592 -0.03608 D52 -2.78533 -0.00038 0.00637 -0.00952 -0.00309 -2.78842 D53 0.04623 0.00030 0.00177 0.02507 0.02687 0.07310 D54 -1.95954 0.00005 0.00002 0.02137 0.02142 -1.93812 D55 2.07886 0.00050 0.00293 0.02303 0.02593 2.10479 D56 -0.07420 -0.00029 -0.00818 -0.00044 -0.00859 -0.08279 D57 1.96146 0.00018 -0.00439 -0.01128 -0.01563 1.94583 D58 -2.11074 -0.00002 -0.00847 0.00289 -0.00554 -2.11628 D59 1.37878 0.00046 -0.02315 0.06396 0.04065 1.41944 D60 -0.62399 -0.00023 -0.02480 0.06549 0.04064 -0.58335 D61 -2.74230 -0.00022 -0.02374 0.05489 0.03109 -2.71121 D62 -0.93758 -0.00298 0.04637 -0.15092 -0.10497 -1.04255 Item Value Threshold Converged? Maximum Force 0.005831 0.000450 NO RMS Force 0.000979 0.000300 NO Maximum Displacement 0.092446 0.001800 NO RMS Displacement 0.018816 0.001200 NO Predicted change in Energy=-5.451825D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590094 0.607431 0.156196 2 6 0 0.023850 0.124648 1.466144 3 6 0 1.343794 -0.211094 -0.642127 4 6 0 -0.244179 -1.393320 1.492720 5 6 0 1.047445 -1.612053 -0.643496 6 6 0 0.049130 -2.064065 0.175631 7 6 0 -1.233375 0.297336 -1.034936 8 6 0 -1.584863 -1.025687 -0.869270 9 8 0 -2.700005 -1.103083 0.000978 10 8 0 -2.107218 1.128586 -0.307295 11 6 0 -3.010475 0.252512 0.422310 12 1 0 1.491670 -2.238290 -1.409897 13 1 0 2.020575 0.179805 -1.395324 14 1 0 -0.348673 -3.075777 0.082699 15 1 0 0.616056 1.693185 0.060836 16 1 0 -0.722945 0.842621 -1.803654 17 1 0 -1.513433 -1.901407 -1.482382 18 1 0 -2.769745 0.353791 1.492260 19 1 0 -4.037699 0.484804 0.117018 20 1 0 0.392610 -1.869863 2.267608 21 1 0 -1.292864 -1.593243 1.792770 22 1 0 0.751127 0.390480 2.262879 23 1 0 -0.914570 0.660740 1.715277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506545 0.000000 3 C 1.369441 2.509937 0.000000 4 C 2.546628 1.541679 2.911510 0.000000 5 C 2.403079 2.917955 1.431961 2.505904 0.000000 6 C 2.725787 2.540970 2.403827 1.506869 1.368179 7 C 2.199999 2.804610 2.656050 3.197791 3.000189 8 C 2.906733 3.060292 3.048310 2.740726 2.706260 9 O 3.711429 3.327675 4.190649 2.888011 3.836375 10 O 2.786023 2.948632 3.717035 3.615381 4.192379 11 C 3.627793 3.211396 4.506398 3.392187 4.591216 12 H 3.370997 4.001198 2.172754 3.486020 1.084841 13 H 2.153220 3.489693 1.085422 3.993073 2.173243 14 H 3.801672 3.506481 3.405323 2.197666 2.149184 15 H 1.090242 2.187672 2.156395 3.509531 3.406872 16 H 2.370738 3.429981 2.594393 4.011824 3.241246 17 H 3.661152 3.893834 3.424461 3.274200 2.710268 18 H 3.624627 2.803099 4.668609 3.070974 4.795512 19 H 4.629584 4.294884 5.479147 4.450921 5.552826 20 H 3.260988 2.180917 3.481785 1.110426 2.994962 21 H 3.326691 2.188965 3.845911 1.108936 3.378282 22 H 2.123938 1.111029 3.025262 2.183054 3.541886 23 H 2.167392 1.109096 3.379003 2.172123 3.818233 6 7 8 9 10 6 C 0.000000 7 C 2.947288 0.000000 8 C 2.199996 1.378906 0.000000 9 O 2.917488 2.277124 1.416637 0.000000 10 O 3.882793 1.408560 2.286824 2.329544 0.000000 11 C 3.845591 2.298621 2.309619 1.453118 1.454545 12 H 2.150622 3.741105 3.350783 4.566115 5.050108 13 H 3.374826 3.275956 3.837855 5.087174 4.372948 14 H 1.091075 3.661926 2.576292 3.070336 4.573975 15 H 3.801514 2.563104 3.619586 4.338082 2.805444 16 H 3.600347 1.071822 2.259768 3.309264 2.058417 17 H 2.284090 2.261219 1.071398 2.060492 3.303675 18 H 3.940254 2.958097 2.980558 2.085969 2.068248 19 H 4.816881 3.037495 3.044791 2.079489 2.078762 20 H 2.128864 4.271694 3.803029 3.910221 4.676533 21 H 2.153547 3.402022 2.737488 2.330412 3.532959 22 H 3.297605 3.850001 4.156048 4.388307 3.914171 23 H 3.274720 2.792377 3.158039 3.039354 2.394178 11 12 13 14 15 11 C 0.000000 12 H 5.461721 0.000000 13 H 5.349818 2.475306 0.000000 14 H 4.275282 2.513184 4.289138 0.000000 15 H 3.918919 4.287919 2.526538 4.865611 0.000000 16 H 3.245911 3.814654 2.851835 4.364889 2.448001 17 H 3.241659 3.024796 4.102224 2.277124 4.453912 18 H 1.101363 5.770707 5.596033 4.428362 3.912365 19 H 1.096518 6.349853 6.251631 5.127166 4.808407 20 H 4.414815 3.855868 4.502053 2.603374 4.197032 21 H 2.869697 4.292644 4.928136 2.452294 4.176623 22 H 4.190033 4.576912 3.877929 4.240009 2.562084 23 H 2.496244 4.895006 4.303744 4.116687 2.479099 16 17 18 19 20 16 H 0.000000 17 H 2.873634 0.000000 18 H 3.910421 3.938620 0.000000 19 H 3.847675 3.824133 1.875143 0.000000 20 H 5.017689 4.206711 3.942878 5.458675 0.000000 21 H 4.380926 3.297004 2.462199 3.828909 1.772798 22 H 4.349024 4.940441 3.604406 5.248473 2.288603 23 H 3.528835 4.141045 1.893576 3.512737 2.901334 21 22 23 21 H 0.000000 22 H 2.886877 0.000000 23 H 2.286821 1.774106 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 0.994651 1.342830 0.394053 2 6 0 0.591951 0.455532 1.543058 3 6 0 1.954195 0.958378 -0.504190 4 6 0 0.776238 -1.046387 1.248016 5 6 0 2.077427 -0.436233 -0.804830 6 6 0 1.252730 -1.314337 -0.156196 7 6 0 -0.659252 0.785246 -0.945238 8 6 0 -0.611547 -0.587145 -1.070331 9 8 0 -1.656858 -1.158617 -0.303776 10 8 0 -1.737401 1.162346 -0.120963 11 6 0 -2.347925 -0.066771 0.360943 12 1 0 2.684969 -0.735284 -1.652380 13 1 0 2.488906 1.674230 -1.120454 14 1 0 1.165923 -2.354321 -0.474538 15 1 0 0.704289 2.386095 0.520212 16 1 0 -0.328543 1.601602 -1.555972 17 1 0 -0.288415 -1.257576 -1.841046 18 1 0 -2.147830 -0.128243 1.442232 19 1 0 -3.398096 -0.076837 0.045681 20 1 0 1.523349 -1.474191 1.949338 21 1 0 -0.169446 -1.593982 1.436593 22 1 0 1.210063 0.743423 2.420237 23 1 0 -0.461902 0.638564 1.836292 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8992255 1.1004491 1.0222781 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6869042410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000687 -0.001137 0.001007 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.665586867018E-02 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9998 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 0.014950356 0.003799768 0.010480912 2 6 0.000097704 -0.002449488 0.000813829 3 6 0.000328217 -0.001603342 -0.000104588 4 6 0.001035452 -0.000088955 -0.000538768 5 6 0.001229823 0.001863443 -0.000932488 6 6 0.012407105 -0.009492454 0.011599420 7 6 -0.014270420 -0.002736495 -0.009277057 8 6 -0.017661802 0.010154913 -0.011539595 9 8 0.000894217 -0.000434057 -0.000092328 10 8 -0.001000283 -0.000027178 -0.000587430 11 6 0.000588853 -0.000156406 0.000127191 12 1 0.000121092 -0.000320073 -0.000024673 13 1 -0.000165400 0.000375023 0.000120752 14 1 0.000802190 0.000045239 0.000252656 15 1 0.001169841 0.000145284 -0.000793979 16 1 0.000349101 -0.000026523 -0.000015145 17 1 0.000284508 -0.000149689 0.000075112 18 1 -0.001938908 -0.000759086 0.000010977 19 1 -0.000168467 -0.000157245 0.000425966 20 1 -0.000126959 -0.000198422 -0.000330657 21 1 -0.000192569 -0.000143440 0.000422764 22 1 -0.000389460 -0.000134820 -0.000222205 23 1 0.001655809 0.002494004 0.000129334 ------------------------------------------------------------------- Cartesian Forces: Max 0.017661802 RMS 0.004828296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021366875 RMS 0.002323586 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -5.45D-04 DEPred=-5.45D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 2.5561D+00 7.5585D-01 Trust test= 9.99D-01 RLast= 2.52D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00383 0.00467 0.00895 0.01215 0.01466 Eigenvalues --- 0.01617 0.01782 0.01953 0.02013 0.02045 Eigenvalues --- 0.02220 0.02475 0.02882 0.03621 0.03949 Eigenvalues --- 0.04523 0.04703 0.05384 0.05807 0.06856 Eigenvalues --- 0.07263 0.07602 0.08968 0.09370 0.10255 Eigenvalues --- 0.10840 0.10902 0.11649 0.14501 0.14911 Eigenvalues --- 0.15393 0.15565 0.15815 0.16817 0.19569 Eigenvalues --- 0.20616 0.22220 0.23228 0.27445 0.27979 Eigenvalues --- 0.28805 0.30599 0.31162 0.32328 0.32513 Eigenvalues --- 0.32694 0.32971 0.33080 0.33162 0.33555 Eigenvalues --- 0.33910 0.34462 0.34649 0.35410 0.36041 Eigenvalues --- 0.36422 0.36845 0.38437 0.43192 0.46844 Eigenvalues --- 0.588121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.23678626D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.04750 -0.04750 Iteration 1 RMS(Cart)= 0.01783300 RMS(Int)= 0.00044880 Iteration 2 RMS(Cart)= 0.00047044 RMS(Int)= 0.00013976 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00013976 Iteration 1 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000478 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000592 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84696 0.00095 0.00011 0.00293 0.00284 2.84980 R2 2.58787 -0.00003 0.00007 0.00277 0.00286 2.59072 R3 4.15739 0.01290 0.00000 0.00000 0.00000 4.15739 R4 2.06026 -0.00118 0.00017 0.00044 0.00049 2.06075 R5 2.91335 -0.00056 -0.00053 -0.00466 -0.00521 2.90814 R6 2.09954 -0.00045 -0.00002 -0.00172 -0.00174 2.09780 R7 2.09589 0.00129 0.00015 0.00181 0.00183 2.09772 R8 2.70601 -0.00104 -0.00025 -0.00460 -0.00486 2.70116 R9 2.05115 -0.00005 -0.00009 -0.00084 -0.00093 2.05022 R10 2.84757 -0.00132 0.00030 -0.00142 -0.00109 2.84648 R11 2.09840 -0.00022 -0.00012 -0.00180 -0.00193 2.09647 R12 2.09559 0.00032 0.00002 0.00137 0.00140 2.09698 R13 2.58548 0.00193 0.00030 0.01101 0.01129 2.59678 R14 2.05005 0.00025 -0.00007 0.00032 0.00025 2.05030 R15 4.15739 0.02137 0.00000 0.00000 0.00000 4.15739 R16 2.06183 -0.00036 0.00025 0.00098 0.00123 2.06306 R17 2.60575 0.00018 0.00021 0.00423 0.00452 2.61027 R18 2.66179 0.00024 0.00009 0.00266 0.00286 2.66465 R19 4.84356 0.00501 0.00018 0.00986 0.01026 4.85382 R20 2.02545 0.00016 -0.00002 0.00044 0.00042 2.02587 R21 2.67706 -0.00086 0.00014 -0.00091 -0.00072 2.67633 R22 2.02465 0.00010 0.00006 0.00062 0.00068 2.02533 R23 2.74599 0.00025 -0.00010 -0.00014 -0.00027 2.74573 R24 2.74869 0.00035 0.00013 0.00377 0.00403 2.75272 R25 2.08127 0.00080 0.00023 0.00193 0.00222 2.08350 R26 2.07212 0.00001 0.00006 0.00063 0.00069 2.07280 R27 3.57834 0.00263 0.00208 0.06465 0.06657 3.64491 A1 2.12023 0.00002 0.00019 -0.00236 -0.00214 2.11809 A2 1.98684 -0.00018 -0.00034 -0.00032 -0.00080 1.98604 A3 2.13076 0.00041 0.00002 -0.00181 -0.00177 2.12898 A4 1.97780 0.00030 0.00006 0.00096 0.00101 1.97881 A5 1.87635 -0.00009 0.00038 0.00423 0.00475 1.88110 A6 1.93739 -0.00025 -0.00111 -0.01578 -0.01721 1.92017 A7 1.91456 0.00002 -0.00006 -0.00009 -0.00020 1.91436 A8 1.90176 0.00004 0.00033 0.00622 0.00666 1.90842 A9 1.85160 -0.00005 0.00043 0.00476 0.00529 1.85689 A10 2.06170 -0.00042 0.00000 -0.00229 -0.00229 2.05941 A11 2.13227 -0.00021 0.00020 -0.00038 -0.00017 2.13210 A12 2.07227 0.00057 -0.00016 0.00266 0.00249 2.07476 A13 1.97075 -0.00032 -0.00006 -0.00241 -0.00249 1.96825 A14 1.91228 0.00025 0.00004 0.00226 0.00227 1.91455 A15 1.92472 0.00016 -0.00020 0.00040 0.00025 1.92497 A16 1.88314 0.00010 0.00030 -0.00079 -0.00040 1.88274 A17 1.91806 -0.00002 -0.00006 0.00237 0.00223 1.92028 A18 1.85055 -0.00017 -0.00001 -0.00181 -0.00182 1.84873 A19 2.06424 0.00016 -0.00015 -0.00189 -0.00210 2.06214 A20 2.07224 0.00010 -0.00005 0.00179 0.00175 2.07399 A21 2.13062 -0.00025 0.00026 0.00166 0.00192 2.13253 A22 2.11562 0.00014 0.00031 -0.00294 -0.00266 2.11296 A23 2.00009 0.00000 0.00040 -0.00094 -0.00073 1.99936 A24 2.11927 -0.00028 0.00045 -0.00410 -0.00380 2.11547 A25 1.92413 -0.00016 -0.00004 -0.00457 -0.00482 1.91931 A26 2.28509 -0.00068 -0.00082 0.00751 0.00664 2.29174 A27 2.34017 -0.00048 0.00009 -0.00553 -0.00550 2.33468 A28 1.47606 0.00032 0.00075 0.02327 0.02395 1.50001 A29 1.94519 0.00060 0.00001 0.00076 0.00074 1.94593 A30 1.25132 0.00076 0.00007 -0.00493 -0.00477 1.24655 A31 1.90379 0.00039 -0.00003 0.00350 0.00349 1.90728 A32 2.34408 -0.00003 -0.00046 0.00131 0.00075 2.34483 A33 1.93838 0.00004 -0.00024 0.00315 0.00283 1.94121 A34 1.87060 -0.00007 0.00002 -0.00060 -0.00060 1.87001 A35 1.86390 -0.00026 0.00001 0.00094 0.00098 1.86488 A36 1.85851 0.00006 0.00002 -0.00009 -0.00016 1.85835 A37 1.89733 0.00124 -0.00047 0.00020 -0.00035 1.89699 A38 1.89342 -0.00054 -0.00014 -0.00304 -0.00316 1.89026 A39 1.87149 -0.00049 0.00041 0.00453 0.00492 1.87641 A40 1.89072 0.00043 0.00001 0.00372 0.00376 1.89448 A41 2.04402 -0.00065 0.00017 -0.00484 -0.00459 2.03944 A42 1.02144 0.00402 -0.00007 -0.00433 -0.00452 1.01692 A43 1.92140 0.00173 -0.00066 -0.00921 -0.01064 1.91076 A44 2.38059 -0.00004 -0.00117 -0.02893 -0.03060 2.34999 D1 -0.49406 -0.00006 -0.00009 -0.00844 -0.00854 -0.50260 D2 1.62455 0.00010 0.00014 -0.00500 -0.00482 1.61973 D3 -2.64071 -0.00014 0.00029 -0.00529 -0.00497 -2.64568 D4 2.96044 -0.00099 0.00035 0.00689 0.00710 2.96754 D5 -1.20415 -0.00084 0.00057 0.01034 0.01082 -1.19333 D6 0.81378 -0.00108 0.00072 0.01005 0.01067 0.82445 D7 0.56144 -0.00006 -0.00025 0.00992 0.00960 0.57104 D8 -2.77954 -0.00032 -0.00002 0.01015 0.01009 -2.76945 D9 -2.91891 0.00084 -0.00078 -0.00643 -0.00716 -2.92607 D10 0.02329 0.00058 -0.00055 -0.00620 -0.00667 0.01662 D11 -1.74736 0.00095 -0.00027 -0.00724 -0.00695 -1.75431 D12 1.70925 0.00009 0.00013 0.00831 0.00887 1.71812 D13 -0.05299 -0.00028 0.00050 -0.00358 -0.00303 -0.05601 D14 2.04639 -0.00019 0.00087 -0.00459 -0.00359 2.04279 D15 -2.20625 -0.00015 0.00078 -0.00522 -0.00432 -2.21057 D16 -2.14999 -0.00038 0.00002 -0.00955 -0.00962 -2.15961 D17 -0.05061 -0.00029 0.00039 -0.01057 -0.01019 -0.06081 D18 1.97993 -0.00025 0.00029 -0.01120 -0.01092 1.96901 D19 2.11321 -0.00036 -0.00065 -0.01870 -0.01965 2.09356 D20 -2.07061 -0.00027 -0.00027 -0.01972 -0.02022 -2.09082 D21 -0.04006 -0.00023 -0.00037 -0.02035 -0.02095 -0.06101 D22 1.66134 -0.00022 0.00272 0.03570 0.03814 1.69948 D23 -0.52855 -0.00046 0.00318 0.04099 0.04405 -0.48450 D24 -2.58863 -0.00049 0.00285 0.03534 0.03793 -2.55070 D25 -0.02669 -0.00011 0.00009 -0.00043 -0.00027 -0.02695 D26 2.92720 -0.00011 0.00047 0.00873 0.00923 2.93643 D27 -2.97589 0.00022 -0.00018 -0.00032 -0.00045 -2.97634 D28 -0.02201 0.00022 0.00021 0.00884 0.00905 -0.01295 D29 0.56745 0.00022 -0.00065 0.01318 0.01245 0.57991 D30 -2.89837 -0.00027 0.00282 -0.01356 -0.01076 -2.90913 D31 -1.54852 0.00004 -0.00088 0.01241 0.01146 -1.53707 D32 1.26884 -0.00045 0.00259 -0.01433 -0.01176 1.25708 D33 2.72440 0.00019 -0.00101 0.01375 0.01266 2.73707 D34 -0.74142 -0.00030 0.00247 -0.01299 -0.01055 -0.75197 D35 -0.55152 -0.00028 0.00039 -0.01205 -0.01165 -0.56317 D36 2.93642 0.00018 -0.00331 0.01591 0.01252 2.94894 D37 2.78440 -0.00032 0.00002 -0.02153 -0.02145 2.76296 D38 -0.01084 0.00014 -0.00367 0.00643 0.00272 -0.00812 D39 -0.01716 -0.00088 0.00149 -0.02166 -0.02017 -0.03733 D40 2.60673 0.00015 -0.00048 -0.00070 -0.00111 2.60563 D41 1.74106 -0.00094 0.00209 0.01130 0.01331 1.75436 D42 -1.91824 0.00009 0.00013 0.03227 0.03237 -1.88587 D43 -2.70725 -0.00095 0.00130 0.00526 0.00647 -2.70078 D44 -0.08336 0.00008 -0.00066 0.02623 0.02553 -0.05783 D45 0.06309 0.00083 -0.00065 0.02020 0.01952 0.08261 D46 -2.23697 0.00146 -0.00006 0.00344 0.00332 -2.23366 D47 2.86121 0.00063 -0.00049 -0.00168 -0.00219 2.85902 D48 0.21126 -0.00155 -0.00085 -0.02799 -0.02905 0.18221 D49 2.16932 -0.00165 -0.00042 -0.01137 -0.01193 2.15739 D50 -2.11143 -0.00132 -0.00074 -0.01878 -0.01965 -2.13107 D51 -0.03608 0.00055 -0.00171 0.01402 0.01233 -0.02375 D52 -2.78842 -0.00017 -0.00015 -0.00110 -0.00129 -2.78971 D53 0.07310 -0.00004 0.00128 -0.00161 -0.00031 0.07279 D54 -1.93812 -0.00010 0.00102 -0.00692 -0.00578 -1.94390 D55 2.10479 0.00023 0.00123 0.00117 0.00242 2.10721 D56 -0.08279 -0.00047 -0.00041 -0.01114 -0.01159 -0.09438 D57 1.94583 0.00076 -0.00074 -0.00877 -0.00969 1.93614 D58 -2.11628 -0.00008 -0.00026 -0.00939 -0.00970 -2.12598 D59 1.41944 0.00050 0.00193 0.02178 0.02363 1.44307 D60 -0.58335 0.00006 0.00193 0.01945 0.02145 -0.56190 D61 -2.71121 0.00033 0.00148 0.01427 0.01574 -2.69548 D62 -1.04255 -0.00193 -0.00499 -0.05949 -0.06430 -1.10685 Item Value Threshold Converged? Maximum Force 0.001929 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.067485 0.001800 NO RMS Displacement 0.017863 0.001200 NO Predicted change in Energy=-2.382716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.597747 0.606345 0.153350 2 6 0 0.036618 0.129714 1.469468 3 6 0 1.347236 -0.219755 -0.643728 4 6 0 -0.244241 -1.383023 1.501562 5 6 0 1.038198 -1.615337 -0.641959 6 6 0 0.029962 -2.055076 0.181687 7 6 0 -1.232429 0.311367 -1.031317 8 6 0 -1.585427 -1.016754 -0.891805 9 8 0 -2.696453 -1.116122 -0.019151 10 8 0 -2.122333 1.125445 -0.300797 11 6 0 -3.017075 0.230914 0.421115 12 1 0 1.483531 -2.250791 -1.400274 13 1 0 2.028252 0.165095 -1.395515 14 1 0 -0.368558 -3.067918 0.096853 15 1 0 0.638502 1.692068 0.059846 16 1 0 -0.728444 0.868320 -1.796224 17 1 0 -1.504955 -1.883069 -1.517655 18 1 0 -2.778621 0.318079 1.494025 19 1 0 -4.048802 0.454307 0.123154 20 1 0 0.395257 -1.865841 2.268838 21 1 0 -1.291698 -1.573429 1.814541 22 1 0 0.766529 0.391452 2.263861 23 1 0 -0.896491 0.682064 1.707072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508048 0.000000 3 C 1.370952 2.511064 0.000000 4 C 2.546410 1.538923 2.913462 0.000000 5 C 2.400497 2.916588 1.429391 2.508645 0.000000 6 C 2.721460 2.536085 2.405187 1.506290 1.374155 7 C 2.199998 2.810231 2.662140 3.203584 3.003254 8 C 2.914284 3.085616 3.049142 2.767876 2.702616 9 O 3.721344 3.352278 4.188674 2.897783 3.818994 10 O 2.806163 2.964184 3.736987 3.614988 4.197288 11 C 3.644116 3.230221 4.514887 3.385375 4.580830 12 H 3.370696 3.999472 2.171646 3.486957 1.084973 13 H 2.154073 3.489410 1.084932 3.994240 2.172094 14 H 3.799625 3.503297 3.406529 2.197164 2.152857 15 H 1.090503 2.188663 2.156939 3.509126 3.404587 16 H 2.372394 3.434472 2.611628 4.022237 3.259126 17 H 3.662075 3.917989 3.415458 3.309851 2.702989 18 H 3.644224 2.821641 4.677815 3.052358 4.782116 19 H 4.649134 4.313767 5.491785 4.444151 5.544943 20 H 3.260060 2.179415 3.478347 1.109406 2.991465 21 H 3.328809 2.187280 3.852206 1.109674 3.385936 22 H 2.128126 1.110107 3.027353 2.179798 3.541863 23 H 2.156973 1.110063 3.372514 2.175374 3.813006 6 7 8 9 10 6 C 0.000000 7 C 2.943648 0.000000 8 C 2.199996 1.381296 0.000000 9 O 2.890555 2.281572 1.416255 0.000000 10 O 3.870514 1.410075 2.286170 2.331000 0.000000 11 C 3.816741 2.302388 2.308690 1.452976 1.456676 12 H 2.157260 3.751963 3.346624 4.546124 5.060640 13 H 3.377853 3.284217 3.835254 5.085148 4.398640 14 H 1.091725 3.665871 2.581761 3.040075 4.562691 15 H 3.798190 2.568531 3.631696 4.360515 2.841361 16 H 3.610202 1.072045 2.259624 3.311957 2.060422 17 H 2.296371 2.264143 1.071757 2.062374 3.303491 18 H 3.904131 2.961099 2.982897 2.086477 2.074594 19 H 4.789233 3.047161 3.043416 2.077342 2.083613 20 H 2.127310 4.275583 3.825405 3.918627 4.678576 21 H 2.155222 3.413923 2.778574 2.354759 3.528247 22 H 3.295979 3.854924 4.180068 4.413294 3.932142 23 H 3.267575 2.783710 3.180374 3.074602 2.393911 11 12 13 14 15 11 C 0.000000 12 H 5.452685 0.000000 13 H 5.362817 2.476540 0.000000 14 H 4.242886 2.517800 4.292346 0.000000 15 H 3.953318 4.288609 2.526090 4.865491 0.000000 16 H 3.249725 3.844277 2.873059 4.382605 2.447876 17 H 3.242569 3.013312 4.085761 2.302586 4.456962 18 H 1.102540 5.756909 5.610604 4.384686 3.952397 19 H 1.096881 6.343903 6.270613 5.094209 4.848389 20 H 4.410721 3.846415 4.496539 2.597291 4.194940 21 H 2.859058 4.300669 4.934470 2.456856 4.179484 22 H 4.211548 4.573995 3.877398 4.236931 2.562356 23 H 2.520733 4.890986 4.295047 4.115080 2.467724 16 17 18 19 20 16 H 0.000000 17 H 2.872405 0.000000 18 H 3.915575 3.941762 0.000000 19 H 3.857486 3.824492 1.873821 0.000000 20 H 5.026238 4.236582 3.929802 5.453137 0.000000 21 H 4.395113 3.353339 2.427236 3.817608 1.771357 22 H 4.352773 4.963159 3.628515 5.270103 2.287627 23 H 3.512266 4.165212 1.928804 3.535213 2.911359 21 22 23 21 H 0.000000 22 H 2.880789 0.000000 23 H 2.292375 1.777669 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.015499 1.342712 0.371122 2 6 0 0.616914 0.477841 1.540453 3 6 0 1.964853 0.932408 -0.528815 4 6 0 0.775087 -1.028451 1.267778 5 6 0 2.062775 -0.465571 -0.810280 6 6 0 1.223018 -1.322244 -0.140040 7 6 0 -0.661210 0.792190 -0.942485 8 6 0 -0.623996 -0.581904 -1.078346 9 8 0 -1.658348 -1.156900 -0.300354 10 8 0 -1.742109 1.165403 -0.117453 11 6 0 -2.344872 -0.067071 0.372027 12 1 0 2.666646 -0.788820 -1.651717 13 1 0 2.506512 1.632372 -1.156298 14 1 0 1.126625 -2.368129 -0.437864 15 1 0 0.747440 2.393127 0.489317 16 1 0 -0.338047 1.607369 -1.559194 17 1 0 -0.304376 -1.249745 -1.853263 18 1 0 -2.136704 -0.131719 1.452805 19 1 0 -3.398798 -0.084485 0.068575 20 1 0 1.527857 -1.456887 1.961005 21 1 0 -0.174684 -1.560365 1.483139 22 1 0 1.246121 0.768997 2.407439 23 1 0 -0.433340 0.690802 1.830029 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8926606 1.0976501 1.0222621 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4226076419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.005327 -0.002646 0.003154 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.693988709162E-02 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9998 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 0.015172209 0.003386300 0.010420004 2 6 -0.001032166 -0.000030264 -0.000893842 3 6 -0.000586975 -0.001200035 -0.000028483 4 6 -0.000574825 -0.000364781 -0.001451190 5 6 -0.001771531 -0.000041071 0.002216272 6 6 0.015776636 -0.009074271 0.007798508 7 6 -0.015333587 -0.003760465 -0.008638684 8 6 -0.014664037 0.009687722 -0.008718038 9 8 0.001182461 0.000146070 -0.000984180 10 8 -0.000964104 -0.001123711 0.000642283 11 6 0.001258022 0.000289830 0.000061940 12 1 -0.000524162 -0.000314170 0.000115449 13 1 -0.000061268 0.000474817 -0.000067359 14 1 0.000453649 0.000731578 -0.000141963 15 1 0.000817400 -0.000116071 -0.000950565 16 1 0.000327339 0.000048424 0.000351022 17 1 0.000226318 0.000216055 0.000165937 18 1 -0.001694250 -0.000627038 -0.000950840 19 1 0.000278556 0.000345919 0.000173934 20 1 0.000248281 -0.000411796 0.000063659 21 1 0.000092563 -0.000193000 0.000000949 22 1 -0.000254978 0.000237632 -0.000234274 23 1 0.001628450 0.001692325 0.001049459 ------------------------------------------------------------------- Cartesian Forces: Max 0.015776636 RMS 0.004641976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018886345 RMS 0.002080873 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -2.84D-04 DEPred=-2.38D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 2.5561D+00 4.8478D-01 Trust test= 1.19D+00 RLast= 1.62D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00283 0.00467 0.00898 0.01144 0.01461 Eigenvalues --- 0.01578 0.01774 0.01796 0.02000 0.02033 Eigenvalues --- 0.02290 0.02427 0.02925 0.03607 0.03971 Eigenvalues --- 0.04428 0.04595 0.05404 0.05834 0.06758 Eigenvalues --- 0.07255 0.07744 0.08821 0.09363 0.10207 Eigenvalues --- 0.10799 0.11033 0.11461 0.14576 0.14848 Eigenvalues --- 0.15400 0.15600 0.15814 0.16774 0.19728 Eigenvalues --- 0.20713 0.22613 0.23239 0.27342 0.28303 Eigenvalues --- 0.30129 0.30564 0.31182 0.32332 0.32502 Eigenvalues --- 0.32678 0.33056 0.33074 0.33276 0.33508 Eigenvalues --- 0.33929 0.34431 0.35358 0.35437 0.36050 Eigenvalues --- 0.36844 0.38403 0.40063 0.44444 0.50815 Eigenvalues --- 0.642401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-9.05190739D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20774 0.00917 -0.21691 Iteration 1 RMS(Cart)= 0.02358081 RMS(Int)= 0.00110168 Iteration 2 RMS(Cart)= 0.00121277 RMS(Int)= 0.00044519 Iteration 3 RMS(Cart)= 0.00000430 RMS(Int)= 0.00044519 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044519 Iteration 1 RMS(Cart)= 0.00001687 RMS(Int)= 0.00000801 Iteration 2 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000893 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000988 Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00001041 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.00001067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84980 -0.00037 0.00109 0.00216 0.00269 2.85249 R2 2.59072 -0.00014 0.00092 0.00067 0.00162 2.59234 R3 4.15739 0.01156 0.00000 0.00000 0.00000 4.15739 R4 2.06075 -0.00157 0.00090 0.00061 0.00117 2.06192 R5 2.90814 0.00113 -0.00351 0.00132 -0.00221 2.90593 R6 2.09780 -0.00028 -0.00045 -0.00158 -0.00202 2.09577 R7 2.09772 0.00085 0.00106 0.00153 0.00219 2.09990 R8 2.70116 -0.00036 -0.00215 -0.00066 -0.00284 2.69831 R9 2.05022 0.00018 -0.00058 -0.00005 -0.00064 2.04959 R10 2.84648 -0.00063 0.00115 -0.00155 -0.00035 2.84613 R11 2.09647 0.00037 -0.00097 0.00000 -0.00096 2.09551 R12 2.09698 -0.00005 0.00040 0.00075 0.00115 2.09813 R13 2.59678 -0.00326 0.00370 -0.00484 -0.00120 2.59557 R14 2.05030 -0.00011 -0.00025 -0.00018 -0.00042 2.04988 R15 4.15739 0.01889 0.00000 0.00000 0.00000 4.15739 R16 2.06306 -0.00083 0.00138 -0.00107 0.00030 2.06337 R17 2.61027 -0.00121 0.00190 -0.00253 -0.00045 2.60982 R18 2.66465 -0.00033 0.00098 0.00174 0.00299 2.66765 R19 4.85382 0.00475 0.00297 0.02081 0.02427 4.87809 R20 2.02587 -0.00007 0.00001 -0.00009 -0.00008 2.02579 R21 2.67633 -0.00175 0.00050 -0.00374 -0.00304 2.67330 R22 2.02533 -0.00025 0.00041 -0.00061 -0.00020 2.02513 R23 2.74573 -0.00020 -0.00050 0.00029 -0.00021 2.74551 R24 2.75272 -0.00144 0.00142 -0.00171 0.00009 2.75281 R25 2.08350 -0.00056 0.00152 -0.00170 -0.00002 2.08348 R26 2.07280 -0.00024 0.00040 -0.00036 0.00004 2.07284 R27 3.64491 0.00188 0.02335 0.07256 0.09538 3.74029 A1 2.11809 -0.00005 0.00044 0.00054 0.00115 2.11924 A2 1.98604 0.00040 -0.00173 0.00306 0.00115 1.98719 A3 2.12898 0.00002 -0.00027 -0.00390 -0.00413 2.12485 A4 1.97881 -0.00090 0.00047 -0.00078 -0.00031 1.97850 A5 1.88110 0.00015 0.00272 -0.00031 0.00285 1.88396 A6 1.92017 0.00032 -0.00863 -0.00564 -0.01525 1.90493 A7 1.91436 0.00034 -0.00030 -0.00007 -0.00053 1.91382 A8 1.90842 0.00078 0.00290 0.00811 0.01128 1.91970 A9 1.85689 -0.00068 0.00306 -0.00151 0.00192 1.85881 A10 2.05941 0.00017 -0.00046 0.00279 0.00231 2.06173 A11 2.13210 -0.00048 0.00088 -0.00287 -0.00196 2.13014 A12 2.07476 0.00028 -0.00022 0.00004 -0.00018 2.07459 A13 1.96825 0.00044 -0.00078 0.00266 0.00181 1.97006 A14 1.91455 0.00007 0.00067 0.00080 0.00139 1.91593 A15 1.92497 0.00003 -0.00087 0.00264 0.00189 1.92687 A16 1.88274 -0.00048 0.00131 -0.00489 -0.00334 1.87940 A17 1.92028 -0.00011 0.00017 0.00077 0.00073 1.92101 A18 1.84873 0.00001 -0.00041 -0.00247 -0.00290 1.84584 A19 2.06214 0.00049 -0.00113 0.00116 -0.00010 2.06204 A20 2.07399 0.00034 0.00014 0.00052 0.00072 2.07471 A21 2.13253 -0.00087 0.00160 -0.00267 -0.00104 2.13150 A22 2.11296 0.00008 0.00087 0.00190 0.00287 2.11584 A23 1.99936 0.00024 0.00168 0.00165 0.00306 2.00242 A24 2.11547 -0.00030 0.00129 -0.00063 0.00043 2.11590 A25 1.91931 0.00006 -0.00117 -0.00129 -0.00269 1.91661 A26 2.29174 -0.00067 -0.00235 0.00658 0.00421 2.29595 A27 2.33468 -0.00011 -0.00071 -0.00099 -0.00180 2.33287 A28 1.50001 0.00018 0.00840 0.01956 0.02767 1.52768 A29 1.94593 0.00024 0.00020 -0.00015 0.00031 1.94624 A30 1.24655 0.00025 -0.00069 -0.01719 -0.01779 1.22876 A31 1.90728 0.00024 0.00059 0.00211 0.00283 1.91012 A32 2.34483 -0.00022 -0.00196 0.00100 -0.00107 2.34376 A33 1.94121 0.00007 -0.00052 0.00161 0.00104 1.94225 A34 1.87001 -0.00012 -0.00004 -0.00043 -0.00046 1.86955 A35 1.86488 -0.00028 0.00026 -0.00013 0.00025 1.86514 A36 1.85835 0.00010 0.00004 -0.00003 -0.00013 1.85822 A37 1.89699 0.00045 -0.00222 -0.00050 -0.00309 1.89390 A38 1.89026 0.00003 -0.00128 0.00171 0.00059 1.89085 A39 1.87641 -0.00007 0.00290 0.00142 0.00419 1.88060 A40 1.89448 -0.00014 0.00084 -0.00053 0.00034 1.89482 A41 2.03944 -0.00034 -0.00019 -0.00194 -0.00177 2.03767 A42 1.01692 0.00345 -0.00127 -0.00918 -0.01069 1.00623 A43 1.91076 0.00109 -0.00520 -0.01955 -0.02741 1.88335 A44 2.34999 0.00084 -0.01169 -0.03729 -0.05081 2.29918 D1 -0.50260 0.00049 -0.00217 0.00712 0.00494 -0.49766 D2 1.61973 0.00044 -0.00036 0.00632 0.00607 1.62580 D3 -2.64568 -0.00012 0.00029 0.00136 0.00188 -2.64380 D4 2.96754 -0.00071 0.00306 0.00881 0.01151 2.97905 D5 -1.19333 -0.00075 0.00487 0.00800 0.01265 -1.18068 D6 0.82445 -0.00131 0.00551 0.00304 0.00846 0.83291 D7 0.57104 -0.00030 0.00084 -0.01215 -0.01151 0.55953 D8 -2.76945 -0.00047 0.00198 -0.01236 -0.01047 -2.77992 D9 -2.92607 0.00106 -0.00505 -0.01258 -0.01751 -2.94357 D10 0.01662 0.00090 -0.00391 -0.01278 -0.01647 0.00016 D11 -1.75431 0.00185 -0.00269 0.00697 0.00611 -1.74820 D12 1.71812 0.00066 0.00244 0.00771 0.01159 1.72972 D13 -0.05601 0.00004 0.00164 0.00386 0.00569 -0.05032 D14 2.04279 -0.00022 0.00325 -0.00004 0.00361 2.04641 D15 -2.21057 -0.00015 0.00264 -0.00104 0.00201 -2.20856 D16 -2.15961 0.00022 -0.00193 0.00483 0.00263 -2.15698 D17 -0.06081 -0.00005 -0.00032 0.00093 0.00055 -0.06026 D18 1.96901 0.00002 -0.00092 -0.00007 -0.00104 1.96796 D19 2.09356 0.00040 -0.00706 0.00205 -0.00590 2.08766 D20 -2.09082 0.00014 -0.00545 -0.00185 -0.00798 -2.09881 D21 -0.06101 0.00021 -0.00606 -0.00285 -0.00958 -0.07059 D22 1.69948 -0.00032 0.02033 0.04470 0.06409 1.76357 D23 -0.48450 0.00006 0.02368 0.04394 0.06721 -0.41729 D24 -2.55070 -0.00036 0.02090 0.04062 0.06077 -2.48993 D25 -0.02695 0.00027 0.00034 0.00637 0.00693 -0.02002 D26 2.93643 -0.00011 0.00409 0.00011 0.00430 2.94073 D27 -2.97634 0.00052 -0.00090 0.00692 0.00615 -2.97019 D28 -0.01295 0.00014 0.00285 0.00066 0.00352 -0.00944 D29 0.57991 -0.00007 -0.00039 -0.00885 -0.00945 0.57046 D30 -2.90913 -0.00008 0.01065 -0.00014 0.01049 -2.89864 D31 -1.53707 -0.00011 -0.00164 -0.00818 -0.01003 -1.54710 D32 1.25708 -0.00012 0.00940 0.00054 0.00991 1.26699 D33 2.73707 0.00020 -0.00196 -0.00294 -0.00514 2.73193 D34 -0.75197 0.00019 0.00907 0.00578 0.01480 -0.73716 D35 -0.56317 -0.00001 -0.00065 0.00405 0.00343 -0.55974 D36 2.94894 -0.00011 -0.01250 -0.00573 -0.01836 2.93058 D37 2.76296 0.00025 -0.00435 0.01018 0.00596 2.76892 D38 -0.00812 0.00015 -0.01620 0.00039 -0.01583 -0.02395 D39 -0.03733 0.00000 0.00261 0.00191 0.00454 -0.03279 D40 2.60563 0.00028 -0.00240 0.01476 0.01251 2.61814 D41 1.75436 -0.00007 0.01232 0.03272 0.04467 1.79903 D42 -1.88587 0.00021 0.00730 0.04557 0.05265 -1.83322 D43 -2.70078 -0.00056 0.00730 0.00854 0.01571 -2.68508 D44 -0.05783 -0.00029 0.00228 0.02140 0.02368 -0.03415 D45 0.08261 0.00005 0.00107 -0.00257 -0.00148 0.08113 D46 -2.23366 0.00069 0.00039 -0.01783 -0.01763 -2.25128 D47 2.85902 0.00039 -0.00267 -0.00781 -0.01043 2.84859 D48 0.18221 -0.00103 -0.00994 -0.03616 -0.04647 0.13574 D49 2.15739 -0.00099 -0.00441 -0.01784 -0.02279 2.13459 D50 -2.13107 -0.00086 -0.00746 -0.02190 -0.02979 -2.16086 D51 -0.02375 -0.00004 -0.00523 -0.00041 -0.00571 -0.02946 D52 -2.78971 -0.00015 -0.00094 -0.00986 -0.01093 -2.80064 D53 0.07279 0.00009 0.00576 -0.00109 0.00473 0.07752 D54 -1.94390 -0.00010 0.00344 -0.00249 0.00143 -1.94247 D55 2.10721 -0.00001 0.00613 -0.00087 0.00535 2.11256 D56 -0.09438 -0.00006 -0.00427 0.00222 -0.00211 -0.09649 D57 1.93614 0.00048 -0.00540 0.00232 -0.00371 1.93243 D58 -2.12598 -0.00008 -0.00322 0.00051 -0.00290 -2.12888 D59 1.44307 0.00036 0.01373 0.03224 0.04560 1.48867 D60 -0.56190 0.00006 0.01327 0.03179 0.04514 -0.51676 D61 -2.69548 0.00053 0.01001 0.03269 0.04257 -2.65291 D62 -1.10685 -0.00102 -0.03613 -0.06418 -0.09956 -1.20641 Item Value Threshold Converged? Maximum Force 0.003264 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.113937 0.001800 NO RMS Displacement 0.023866 0.001200 NO Predicted change in Energy=-1.962001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.614545 0.607511 0.147496 2 6 0 0.046605 0.142327 1.466416 3 6 0 1.350453 -0.231608 -0.650113 4 6 0 -0.251736 -1.365742 1.503868 5 6 0 1.031822 -1.623433 -0.637628 6 6 0 0.021967 -2.049524 0.190138 7 6 0 -1.231280 0.324650 -1.015653 8 6 0 -1.576848 -1.007863 -0.904720 9 8 0 -2.693645 -1.134741 -0.045712 10 8 0 -2.132294 1.116232 -0.271108 11 6 0 -3.024598 0.199224 0.425266 12 1 0 1.469246 -2.267698 -1.392786 13 1 0 2.028531 0.143503 -1.408960 14 1 0 -0.395916 -3.054463 0.102459 15 1 0 0.679260 1.692604 0.053002 16 1 0 -0.734599 0.900012 -1.771601 17 1 0 -1.479212 -1.862000 -1.544526 18 1 0 -2.793451 0.257787 1.501700 19 1 0 -4.056606 0.423654 0.128988 20 1 0 0.378015 -1.853724 2.275189 21 1 0 -1.302411 -1.544819 1.814898 22 1 0 0.775981 0.398139 2.261733 23 1 0 -0.877523 0.718029 1.688600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509471 0.000000 3 C 1.371810 2.513870 0.000000 4 C 2.546353 1.537752 2.914259 0.000000 5 C 2.401593 2.918143 1.427886 2.509966 0.000000 6 C 2.722646 2.536475 2.403271 1.506107 1.373519 7 C 2.199998 2.797660 2.666155 3.188247 3.009910 8 C 2.918697 3.095290 3.039159 2.772236 2.693589 9 O 3.743914 3.380296 4.187562 2.901289 3.803720 10 O 2.824739 2.952132 3.753644 3.584303 4.201396 11 C 3.672495 3.243381 4.525829 3.361735 4.572348 12 H 3.371915 4.000895 2.170561 3.487966 1.084749 13 H 2.153419 3.492251 1.084595 3.995247 2.170356 14 H 3.799094 3.503665 3.403627 2.199207 2.152675 15 H 1.091120 2.191198 2.155797 3.510732 3.405491 16 H 2.364039 3.416010 2.624069 4.011919 3.282364 17 H 3.653114 3.925712 3.386024 3.323503 2.680424 18 H 3.683831 2.842621 4.694864 3.015984 4.769531 19 H 4.674804 4.324835 5.502059 4.423716 5.538083 20 H 3.262008 2.179028 3.483430 1.108896 2.994160 21 H 3.329786 2.188091 3.852076 1.110282 3.386696 22 H 2.130704 1.109035 3.034048 2.177576 3.543798 23 H 2.147901 1.111220 3.366788 2.183537 3.813053 6 7 8 9 10 6 C 0.000000 7 C 2.943003 0.000000 8 C 2.199996 1.381056 0.000000 9 O 2.875240 2.282350 1.414648 0.000000 10 O 3.856890 1.411657 2.285118 2.330836 0.000000 11 C 3.793905 2.303903 2.306925 1.452864 1.456724 12 H 2.155890 3.762358 3.332279 4.519719 5.067567 13 H 3.375318 3.288445 3.818201 5.078513 4.421920 14 H 1.091886 3.656011 2.568576 2.997807 4.533129 15 H 3.801889 2.581372 3.646886 4.402285 2.888268 16 H 3.622233 1.072002 2.258507 3.310101 2.061985 17 H 2.301687 2.263320 1.071650 2.061600 3.304236 18 H 3.869168 2.963430 2.978733 2.084126 2.077716 19 H 4.770232 3.049996 3.044174 2.077685 2.083919 20 H 2.124275 4.262017 3.827374 3.916455 4.648216 21 H 2.156050 3.392933 2.785670 2.359145 3.481568 22 H 3.294100 3.843925 4.187968 4.439857 3.922883 23 H 3.273197 2.755517 3.192658 3.120720 2.360820 11 12 13 14 15 11 C 0.000000 12 H 5.439270 0.000000 13 H 5.376021 2.475268 0.000000 14 H 4.195314 2.516662 4.288276 0.000000 15 H 4.010902 4.289332 2.521424 4.867555 0.000000 16 H 3.249834 3.877476 2.887681 4.389155 2.440569 17 H 3.242984 2.980105 4.042856 2.303922 4.454920 18 H 1.102529 5.738180 5.633516 4.321695 4.027052 19 H 1.096899 6.331999 6.282727 5.049619 4.903513 20 H 4.383445 3.849181 4.504005 2.600288 4.195867 21 H 2.817569 4.300450 4.933443 2.456259 4.184759 22 H 4.225705 4.576331 3.886863 4.237483 2.561931 23 H 2.544623 4.890483 4.286036 4.120617 2.459380 16 17 18 19 20 16 H 0.000000 17 H 2.869620 0.000000 18 H 3.919927 3.937031 0.000000 19 H 3.856798 3.829860 1.872808 0.000000 20 H 5.019709 4.247303 3.887796 5.427568 0.000000 21 H 4.377509 3.378993 2.360228 3.781900 1.769498 22 H 4.336072 4.968072 3.652149 5.282343 2.286797 23 H 3.467930 4.179914 1.979276 3.553254 2.921365 21 22 23 21 H 0.000000 22 H 2.880010 0.000000 23 H 2.305853 1.779013 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.046562 1.353362 0.310366 2 6 0 0.627851 0.551289 1.518613 3 6 0 1.981636 0.878825 -0.574119 4 6 0 0.750129 -0.967908 1.314233 5 6 0 2.052801 -0.531407 -0.786349 6 6 0 1.197551 -1.337561 -0.075562 7 6 0 -0.654604 0.772465 -0.957935 8 6 0 -0.625343 -0.604120 -1.065058 9 8 0 -1.664705 -1.159507 -0.282434 10 8 0 -1.735745 1.165883 -0.139931 11 6 0 -2.344760 -0.054622 0.371452 12 1 0 2.647757 -0.907506 -1.611731 13 1 0 2.531491 1.536678 -1.238374 14 1 0 1.068045 -2.390954 -0.332091 15 1 0 0.814178 2.416869 0.384487 16 1 0 -0.333690 1.571518 -1.596462 17 1 0 -0.300304 -1.288990 -1.822512 18 1 0 -2.136861 -0.106397 1.452964 19 1 0 -3.399304 -0.071531 0.070056 20 1 0 1.489650 -1.384163 2.028019 21 1 0 -0.212099 -1.468912 1.550534 22 1 0 1.261379 0.864883 2.373165 23 1 0 -0.417579 0.815559 1.787031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8925884 1.0977437 1.0227521 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.4520640136 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.020004 0.000272 0.005077 Ang= 2.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.718794456623E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9998 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 0.016185008 0.002242975 0.010348391 2 6 -0.000997757 0.001525450 -0.002393201 3 6 -0.000658809 0.000485762 0.000786719 4 6 -0.001014730 -0.000838165 -0.001244644 5 6 -0.001662504 -0.000702584 0.001985226 6 6 0.014005843 -0.009015003 0.007240242 7 6 -0.016020019 -0.003099610 -0.008928698 8 6 -0.014143475 0.009350930 -0.008827784 9 8 0.000692731 0.000074432 -0.000779784 10 8 -0.000450938 -0.001449932 0.000573678 11 6 0.001304252 0.000435756 0.000328941 12 1 -0.000347032 -0.000440230 -0.000011856 13 1 0.000252177 0.000547251 -0.000124893 14 1 0.001040230 0.000470004 0.000511633 15 1 0.000197456 -0.000542673 -0.001005257 16 1 0.000364967 0.000212570 0.000538515 17 1 0.000084941 0.000165717 -0.000027543 18 1 -0.001693584 -0.000237235 -0.001152990 19 1 0.000329336 0.000346036 0.000072920 20 1 0.000516763 -0.000367631 0.000486983 21 1 0.000396096 -0.000101339 -0.000196110 22 1 -0.000018492 0.000437807 -0.000023159 23 1 0.001637540 0.000499710 0.001842671 ------------------------------------------------------------------- Cartesian Forces: Max 0.016185008 RMS 0.004596487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019204991 RMS 0.002114208 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.48D-04 DEPred=-1.96D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 2.5561D+00 7.0982D-01 Trust test= 1.26D+00 RLast= 2.37D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00246 0.00462 0.00907 0.01049 0.01335 Eigenvalues --- 0.01484 0.01759 0.01807 0.02019 0.02254 Eigenvalues --- 0.02305 0.02499 0.02988 0.03635 0.03999 Eigenvalues --- 0.04239 0.04595 0.05395 0.05835 0.06719 Eigenvalues --- 0.07234 0.07802 0.08903 0.09401 0.10334 Eigenvalues --- 0.10764 0.10995 0.11403 0.14601 0.14878 Eigenvalues --- 0.15328 0.15625 0.15879 0.16772 0.20157 Eigenvalues --- 0.20726 0.22658 0.23255 0.27487 0.28434 Eigenvalues --- 0.30264 0.30630 0.31141 0.32312 0.32487 Eigenvalues --- 0.32712 0.33046 0.33120 0.33390 0.33860 Eigenvalues --- 0.34160 0.34501 0.35369 0.35529 0.36156 Eigenvalues --- 0.36844 0.38451 0.39979 0.44201 0.52942 Eigenvalues --- 0.633341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-8.25889039D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.80917 -0.67157 -0.32013 0.18253 Iteration 1 RMS(Cart)= 0.02945532 RMS(Int)= 0.00115194 Iteration 2 RMS(Cart)= 0.00140757 RMS(Int)= 0.00041767 Iteration 3 RMS(Cart)= 0.00000415 RMS(Int)= 0.00041767 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041767 Iteration 1 RMS(Cart)= 0.00003743 RMS(Int)= 0.00002703 Iteration 2 RMS(Cart)= 0.00001714 RMS(Int)= 0.00003021 Iteration 3 RMS(Cart)= 0.00000802 RMS(Int)= 0.00003351 Iteration 4 RMS(Cart)= 0.00000376 RMS(Int)= 0.00003535 Iteration 5 RMS(Cart)= 0.00000176 RMS(Int)= 0.00003626 Iteration 6 RMS(Cart)= 0.00000083 RMS(Int)= 0.00003669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85249 -0.00101 0.00214 -0.00124 0.00050 2.85299 R2 2.59234 -0.00103 0.00143 -0.00247 -0.00104 2.59130 R3 4.15739 0.01182 0.00000 0.00000 0.00000 4.15739 R4 2.06192 -0.00198 0.00034 -0.00098 -0.00119 2.06073 R5 2.90593 0.00140 -0.00046 -0.00041 -0.00092 2.90501 R6 2.09577 0.00007 -0.00181 0.00024 -0.00156 2.09421 R7 2.09990 0.00039 0.00145 0.00011 0.00146 2.10136 R8 2.69831 0.00067 -0.00201 0.00000 -0.00204 2.69627 R9 2.04959 0.00043 -0.00031 0.00081 0.00050 2.05008 R10 2.84613 -0.00051 -0.00159 0.00180 0.00027 2.84640 R11 2.09551 0.00079 -0.00057 0.00198 0.00141 2.09692 R12 2.09813 -0.00041 0.00103 -0.00127 -0.00024 2.09789 R13 2.59557 -0.00261 -0.00056 0.00107 0.00050 2.59607 R14 2.04988 0.00013 -0.00006 0.00073 0.00068 2.05055 R15 4.15739 0.01920 0.00000 0.00000 0.00000 4.15739 R16 2.06337 -0.00087 -0.00053 -0.00043 -0.00095 2.06241 R17 2.60982 -0.00072 -0.00056 0.00130 0.00097 2.61079 R18 2.66765 -0.00076 0.00249 -0.00026 0.00239 2.67003 R19 4.87809 0.00453 0.02034 0.00563 0.02688 4.90497 R20 2.02579 -0.00010 0.00006 -0.00006 -0.00001 2.02579 R21 2.67330 -0.00122 -0.00310 -0.00095 -0.00401 2.66928 R22 2.02513 -0.00011 -0.00029 0.00032 0.00003 2.02516 R23 2.74551 -0.00002 0.00017 0.00033 0.00037 2.74588 R24 2.75281 -0.00148 0.00014 -0.00241 -0.00197 2.75084 R25 2.08348 -0.00064 -0.00060 -0.00117 -0.00168 2.08180 R26 2.07284 -0.00026 -0.00009 -0.00024 -0.00033 2.07251 R27 3.74029 0.00172 0.07833 0.08484 0.16285 3.90314 A1 2.11924 0.00026 -0.00011 0.00150 0.00171 2.12095 A2 1.98719 0.00023 0.00214 0.00315 0.00473 1.99192 A3 2.12485 -0.00012 -0.00368 -0.00474 -0.00804 2.11681 A4 1.97850 -0.00080 -0.00033 -0.00058 -0.00096 1.97754 A5 1.88396 -0.00001 0.00151 -0.00154 0.00032 1.88428 A6 1.90493 0.00074 -0.01045 0.00621 -0.00514 1.89979 A7 1.91382 0.00044 -0.00025 -0.00133 -0.00161 1.91221 A8 1.91970 0.00035 0.00877 0.00078 0.01000 1.92970 A9 1.85881 -0.00073 0.00063 -0.00379 -0.00297 1.85584 A10 2.06173 0.00007 0.00154 0.00098 0.00237 2.06410 A11 2.13014 -0.00040 -0.00238 -0.00231 -0.00459 2.12555 A12 2.07459 0.00030 0.00082 0.00182 0.00270 2.07728 A13 1.97006 0.00048 0.00134 0.00197 0.00314 1.97320 A14 1.91593 -0.00019 0.00127 -0.00189 -0.00066 1.91527 A15 1.92687 0.00007 0.00234 -0.00052 0.00194 1.92881 A16 1.87940 -0.00024 -0.00393 0.00103 -0.00265 1.87675 A17 1.92101 -0.00023 0.00114 0.00002 0.00102 1.92203 A18 1.84584 0.00007 -0.00257 -0.00078 -0.00337 1.84247 A19 2.06204 0.00038 0.00021 0.00080 0.00084 2.06287 A20 2.07471 0.00039 0.00101 0.00202 0.00311 2.07782 A21 2.13150 -0.00079 -0.00159 -0.00130 -0.00283 2.12867 A22 2.11584 -0.00031 0.00076 -0.00098 0.00002 2.11586 A23 2.00242 0.00014 0.00084 -0.00028 0.00058 2.00300 A24 2.11590 0.00003 -0.00192 0.00002 -0.00184 2.11406 A25 1.91661 0.00012 -0.00270 -0.00061 -0.00369 1.91292 A26 2.29595 -0.00061 0.00746 0.00267 0.00992 2.30586 A27 2.33287 0.00008 -0.00257 0.00167 -0.00104 2.33183 A28 1.52768 -0.00003 0.02280 0.00905 0.03105 1.55873 A29 1.94624 0.00006 0.00031 0.00080 0.00151 1.94775 A30 1.22876 0.00014 -0.01531 -0.01359 -0.02859 1.20017 A31 1.91012 0.00001 0.00289 -0.00018 0.00296 1.91308 A32 2.34376 -0.00020 0.00102 -0.00334 -0.00251 2.34125 A33 1.94225 0.00021 0.00217 -0.00046 0.00161 1.94386 A34 1.86955 -0.00018 -0.00052 -0.00004 -0.00064 1.86891 A35 1.86514 -0.00004 0.00029 0.00120 0.00161 1.86674 A36 1.85822 0.00008 -0.00019 -0.00021 -0.00040 1.85782 A37 1.89390 0.00048 -0.00074 0.00149 0.00021 1.89411 A38 1.89085 -0.00001 0.00057 -0.00005 0.00069 1.89154 A39 1.88060 -0.00005 0.00248 0.00438 0.00669 1.88729 A40 1.89482 -0.00019 0.00075 -0.00328 -0.00252 1.89230 A41 2.03767 -0.00029 -0.00271 -0.00218 -0.00438 2.03328 A42 1.00623 0.00364 -0.00900 -0.00256 -0.01205 0.99418 A43 1.88335 0.00088 -0.02112 -0.01106 -0.03452 1.84883 A44 2.29918 0.00156 -0.04084 -0.02485 -0.06656 2.23262 D1 -0.49766 0.00031 0.00315 0.00297 0.00608 -0.49158 D2 1.62580 0.00034 0.00371 -0.00018 0.00364 1.62944 D3 -2.64380 -0.00014 -0.00028 -0.00223 -0.00236 -2.64616 D4 2.97905 -0.00083 0.00896 0.00417 0.01261 2.99166 D5 -1.18068 -0.00080 0.00952 0.00103 0.01017 -1.17051 D6 0.83291 -0.00128 0.00554 -0.00103 0.00417 0.83708 D7 0.55953 -0.00009 -0.00702 -0.00086 -0.00803 0.55150 D8 -2.77992 -0.00022 -0.00699 0.00224 -0.00488 -2.78480 D9 -2.94357 0.00121 -0.01215 -0.00053 -0.01242 -2.95599 D10 0.00016 0.00108 -0.01212 0.00257 -0.00926 -0.00910 D11 -1.74820 0.00211 0.00504 -0.00102 0.00567 -1.74253 D12 1.72972 0.00089 0.01010 -0.00116 0.01010 1.73981 D13 -0.05032 -0.00018 0.00229 -0.00078 0.00166 -0.04866 D14 2.04641 -0.00030 -0.00093 0.00052 -0.00010 2.04631 D15 -2.20856 -0.00029 -0.00194 -0.00185 -0.00345 -2.21201 D16 -2.15698 0.00006 0.00075 0.00253 0.00305 -2.15393 D17 -0.06026 -0.00006 -0.00247 0.00382 0.00129 -0.05897 D18 1.96796 -0.00005 -0.00348 0.00146 -0.00206 1.96590 D19 2.08766 0.00048 -0.00497 0.00745 0.00176 2.08941 D20 -2.09881 0.00036 -0.00819 0.00875 0.00000 -2.09881 D21 -0.07059 0.00037 -0.00920 0.00638 -0.00336 -0.07394 D22 1.76357 -0.00051 0.04666 -0.00532 0.04053 1.80410 D23 -0.41729 -0.00024 0.04822 -0.00938 0.03851 -0.37877 D24 -2.48993 -0.00054 0.04343 -0.00603 0.03678 -2.45315 D25 -0.02002 0.00028 0.00524 -0.00315 0.00228 -0.01774 D26 2.94073 0.00007 0.00293 0.00583 0.00884 2.94958 D27 -2.97019 0.00048 0.00559 -0.00567 0.00006 -2.97013 D28 -0.00944 0.00027 0.00327 0.00331 0.00662 -0.00282 D29 0.57046 0.00006 -0.00343 -0.00466 -0.00822 0.56224 D30 -2.89864 -0.00037 -0.00383 -0.00867 -0.01253 -2.91116 D31 -1.54710 0.00016 -0.00316 -0.00424 -0.00754 -1.55464 D32 1.26699 -0.00027 -0.00356 -0.00824 -0.01185 1.25514 D33 2.73193 0.00033 0.00145 -0.00390 -0.00263 2.72931 D34 -0.73716 -0.00011 0.00105 -0.00791 -0.00694 -0.74410 D35 -0.55974 -0.00003 -0.00031 0.00702 0.00669 -0.55304 D36 2.93058 0.00042 -0.00042 0.01135 0.01080 2.94138 D37 2.76892 0.00006 0.00179 -0.00264 -0.00073 2.76819 D38 -0.02395 0.00050 0.00167 0.00169 0.00337 -0.02058 D39 -0.03279 0.00017 -0.00483 0.01928 0.01450 -0.01829 D40 2.61814 0.00029 0.01180 0.00884 0.02086 2.63900 D41 1.79903 -0.00013 0.02994 0.03358 0.06309 1.86213 D42 -1.83322 -0.00001 0.04657 0.02314 0.06945 -1.76377 D43 -2.68508 -0.00052 0.00859 0.01435 0.02268 -2.66240 D44 -0.03415 -0.00040 0.02522 0.00391 0.02904 -0.00511 D45 0.08113 -0.00007 0.00400 -0.01235 -0.00834 0.07279 D46 -2.25128 0.00058 -0.01356 -0.01924 -0.03288 -2.28416 D47 2.84859 0.00046 -0.00687 -0.00821 -0.01499 2.83360 D48 0.13574 -0.00084 -0.03831 -0.02243 -0.06172 0.07402 D49 2.13459 -0.00093 -0.01846 -0.01369 -0.03263 2.10197 D50 -2.16086 -0.00088 -0.02396 -0.01374 -0.03845 -2.19932 D51 -0.02946 -0.00017 0.00363 -0.01808 -0.01453 -0.04399 D52 -2.80064 -0.00015 -0.00846 -0.00930 -0.01798 -2.81861 D53 0.07752 0.00013 -0.00112 0.01017 0.00913 0.08665 D54 -1.94247 -0.00010 -0.00354 0.00446 0.00145 -1.94102 D55 2.11256 -0.00006 -0.00007 0.00622 0.00633 2.11889 D56 -0.09649 -0.00003 -0.00174 0.00104 -0.00077 -0.09727 D57 1.93243 0.00055 -0.00148 0.00479 0.00255 1.93498 D58 -2.12888 0.00004 -0.00267 0.00283 -0.00011 -2.12899 D59 1.48867 0.00043 0.03273 0.02436 0.05677 1.54544 D60 -0.51676 0.00011 0.03206 0.02158 0.05364 -0.46312 D61 -2.65291 0.00060 0.03094 0.02393 0.05470 -2.59821 D62 -1.20641 -0.00080 -0.07025 -0.01196 -0.08129 -1.28770 Item Value Threshold Converged? Maximum Force 0.002604 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.150135 0.001800 NO RMS Displacement 0.029742 0.001200 NO Predicted change in Energy=-1.775828D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.634490 0.609443 0.141065 2 6 0 0.061571 0.159302 1.463351 3 6 0 1.351599 -0.244147 -0.657360 4 6 0 -0.257277 -1.343873 1.507873 5 6 0 1.016507 -1.630884 -0.636159 6 6 0 0.006450 -2.041843 0.199410 7 6 0 -1.229722 0.337754 -0.995106 8 6 0 -1.571661 -0.998941 -0.923934 9 8 0 -2.701664 -1.155536 -0.090990 10 8 0 -2.139832 1.101230 -0.230158 11 6 0 -3.037407 0.160771 0.424754 12 1 0 1.444992 -2.288017 -1.385847 13 1 0 2.029547 0.121835 -1.421141 14 1 0 -0.415156 -3.045646 0.123636 15 1 0 0.727801 1.691298 0.040820 16 1 0 -0.737098 0.936469 -1.735406 17 1 0 -1.453109 -1.835783 -1.582805 18 1 0 -2.823476 0.178338 1.505281 19 1 0 -4.065664 0.397396 0.125597 20 1 0 0.367319 -1.836680 2.281391 21 1 0 -1.308539 -1.509355 1.823954 22 1 0 0.795766 0.406502 2.255800 23 1 0 -0.849131 0.758421 1.682921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509736 0.000000 3 C 1.371257 2.514828 0.000000 4 C 2.545360 1.537264 2.913094 0.000000 5 C 2.401891 2.919693 1.426805 2.510333 0.000000 6 C 2.725282 2.538823 2.403163 1.506250 1.373783 7 C 2.199998 2.782677 2.667565 3.168347 3.008308 8 C 2.930568 3.115782 3.030878 2.785726 2.679697 9 O 3.781393 3.432236 4.192893 2.926921 3.787870 10 O 2.841923 2.932810 3.765984 3.541652 4.194253 11 C 3.710069 3.268386 4.538535 3.341590 4.557387 12 H 3.373967 4.002643 2.171824 3.487512 1.085107 13 H 2.150449 3.492080 1.084858 3.994619 2.171283 14 H 3.802860 3.506251 3.402907 2.199334 2.151395 15 H 1.090489 2.194190 2.150007 3.512106 3.402726 16 H 2.347200 3.387316 2.630341 3.993626 3.297692 17 H 3.648141 3.943816 3.355018 3.350266 2.652758 18 H 3.742254 2.885414 4.720886 2.983708 4.754421 19 H 4.704961 4.345152 5.511020 4.409821 5.524731 20 H 3.261271 2.178672 3.484426 1.109643 2.995980 21 H 3.331184 2.188984 3.851494 1.110155 3.387147 22 H 2.130563 1.108209 3.036248 2.175341 3.544446 23 H 2.144911 1.111994 3.365304 2.191021 3.816741 6 7 8 9 10 6 C 0.000000 7 C 2.935554 0.000000 8 C 2.199996 1.381572 0.000000 9 O 2.864220 2.283409 1.412525 0.000000 10 O 3.830139 1.412920 2.283607 2.329810 0.000000 11 C 3.763955 2.305439 2.304843 1.453059 1.455683 12 H 2.154772 3.768481 3.312895 4.489313 5.066910 13 H 3.376479 3.294079 3.804215 5.077926 4.445376 14 H 1.091382 3.655475 2.573696 2.974341 4.505137 15 H 3.805502 2.595596 3.668196 4.459043 2.940225 16 H 3.628598 1.072000 2.258494 3.307584 2.064118 17 H 2.312805 2.262644 1.071667 2.060859 3.305645 18 H 3.826616 2.969411 2.975587 2.083780 2.081069 19 H 4.747363 3.049935 3.044885 2.078221 2.081051 20 H 2.122961 4.244306 3.838692 3.938376 4.607059 21 H 2.156823 3.371220 2.807249 2.394368 3.424263 22 H 3.293350 3.830890 4.206030 4.492149 3.909011 23 H 3.282423 2.737452 3.225843 3.200293 2.333088 11 12 13 14 15 11 C 0.000000 12 H 5.419109 0.000000 13 H 5.392852 2.479988 0.000000 14 H 4.153070 2.512506 4.289038 0.000000 15 H 4.082487 4.287738 2.509001 4.873587 0.000000 16 H 3.249526 3.909095 2.901157 4.406465 2.422947 17 H 3.244460 2.939779 3.998412 2.335178 4.453407 18 H 1.101642 5.715011 5.667360 4.254765 4.128590 19 H 1.096722 6.313734 6.294436 5.018043 4.965750 20 H 4.362232 3.848859 4.506387 2.594181 4.194846 21 H 2.781378 4.300125 4.932975 2.459555 4.191709 22 H 4.255153 4.576410 3.888849 4.234358 2.561534 23 H 2.593978 4.895010 4.281031 4.134082 2.460380 16 17 18 19 20 16 H 0.000000 17 H 2.867289 0.000000 18 H 3.928078 3.933303 0.000000 19 H 3.851401 3.838121 1.869371 0.000000 20 H 5.004473 4.271530 3.852767 5.412013 0.000000 21 H 4.356335 3.425415 2.290173 3.757906 1.767736 22 H 4.308163 4.981985 3.703275 5.307669 2.283875 23 H 3.424794 4.214220 2.065452 3.591892 2.927876 21 22 23 21 H 0.000000 22 H 2.878384 0.000000 23 H 2.318135 1.776998 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.090271 1.363419 0.209402 2 6 0 0.652486 0.666990 1.475354 3 6 0 2.000211 0.794209 -0.644036 4 6 0 0.727114 -0.865699 1.383288 5 6 0 2.029441 -0.628382 -0.749644 6 6 0 1.158381 -1.354798 0.025503 7 6 0 -0.644585 0.729469 -0.985742 8 6 0 -0.634663 -0.651101 -1.037410 9 8 0 -1.686511 -1.162734 -0.245531 10 8 0 -1.718244 1.165868 -0.177563 11 6 0 -2.345868 -0.025945 0.374418 12 1 0 2.610293 -1.085960 -1.543804 13 1 0 2.561660 1.386631 -1.358689 14 1 0 1.006292 -2.421908 -0.145549 15 1 0 0.904803 2.438010 0.204805 16 1 0 -0.321602 1.496925 -1.660929 17 1 0 -0.307636 -1.368503 -1.763260 18 1 0 -2.142186 -0.050697 1.456784 19 1 0 -3.400836 -0.032463 0.074750 20 1 0 1.457556 -1.250519 2.124689 21 1 0 -0.246940 -1.319997 1.661274 22 1 0 1.300433 1.021055 2.301749 23 1 0 -0.380525 0.993378 1.726133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8904221 1.0970184 1.0228306 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3823176611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999418 0.033188 -0.000961 0.007773 Ang= 3.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.744009053102E-02 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9998 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 0.016113181 0.001570885 0.010798886 2 6 -0.000871363 0.002298419 -0.002883529 3 6 0.000002135 0.000646009 0.000192252 4 6 -0.001502690 -0.001090040 -0.000911987 5 6 -0.001203058 -0.001659988 0.002377161 6 6 0.014191045 -0.008558085 0.006998208 7 6 -0.016944288 -0.002930369 -0.009177411 8 6 -0.012882834 0.009540811 -0.008922194 9 8 0.000406085 -0.000018409 0.000081000 10 8 0.000266418 -0.001030350 0.000250523 11 6 0.000961987 0.000386610 0.000287850 12 1 -0.000361248 -0.000130116 -0.000091688 13 1 0.000363633 0.000183627 -0.000202330 14 1 0.000512544 0.000428819 0.000418537 15 1 -0.000546246 -0.000098409 -0.000712014 16 1 0.000155572 0.000316812 0.000651490 17 1 -0.000101286 0.000068583 -0.000057083 18 1 -0.001330006 -0.000021206 -0.001125278 19 1 0.000045992 0.000152734 -0.000035848 20 1 0.000467458 -0.000195447 0.000388939 21 1 0.000439723 0.000011953 -0.000426367 22 1 0.000333334 0.000586812 0.000316330 23 1 0.001483912 -0.000459656 0.001784554 ------------------------------------------------------------------- Cartesian Forces: Max 0.016944288 RMS 0.004604148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018974866 RMS 0.002120579 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -2.52D-04 DEPred=-1.78D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-01 DXNew= 2.5561D+00 8.2901D-01 Trust test= 1.42D+00 RLast= 2.76D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00242 0.00457 0.00824 0.00981 0.01354 Eigenvalues --- 0.01466 0.01782 0.01805 0.02057 0.02249 Eigenvalues --- 0.02331 0.02515 0.03033 0.03590 0.04034 Eigenvalues --- 0.04109 0.04625 0.05373 0.05770 0.06701 Eigenvalues --- 0.07282 0.07809 0.08999 0.09432 0.10359 Eigenvalues --- 0.10684 0.10911 0.11695 0.14642 0.14909 Eigenvalues --- 0.15266 0.15630 0.15833 0.16873 0.20203 Eigenvalues --- 0.20748 0.22805 0.23270 0.27576 0.28625 Eigenvalues --- 0.30093 0.30718 0.31140 0.32332 0.32474 Eigenvalues --- 0.32825 0.33032 0.33151 0.33287 0.33898 Eigenvalues --- 0.34080 0.34595 0.35514 0.35715 0.36136 Eigenvalues --- 0.36853 0.38505 0.39886 0.43855 0.51545 Eigenvalues --- 0.605721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-7.76171102D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26336 0.30806 -0.76854 -0.03021 0.22734 Iteration 1 RMS(Cart)= 0.02525859 RMS(Int)= 0.00053050 Iteration 2 RMS(Cart)= 0.00068784 RMS(Int)= 0.00022294 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00022294 Iteration 1 RMS(Cart)= 0.00005010 RMS(Int)= 0.00003725 Iteration 2 RMS(Cart)= 0.00002353 RMS(Int)= 0.00004163 Iteration 3 RMS(Cart)= 0.00001105 RMS(Int)= 0.00004619 Iteration 4 RMS(Cart)= 0.00000519 RMS(Int)= 0.00004873 Iteration 5 RMS(Cart)= 0.00000244 RMS(Int)= 0.00005000 Iteration 6 RMS(Cart)= 0.00000115 RMS(Int)= 0.00005061 Iteration 7 RMS(Cart)= 0.00000054 RMS(Int)= 0.00005089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85299 -0.00145 0.00058 -0.00301 -0.00244 2.85055 R2 2.59130 0.00011 -0.00025 0.00113 0.00080 2.59210 R3 4.15739 0.01217 0.00000 0.00000 0.00000 4.15739 R4 2.06073 -0.00142 -0.00058 0.00133 0.00034 2.06107 R5 2.90501 0.00145 0.00207 0.00021 0.00220 2.90721 R6 2.09421 0.00058 -0.00113 0.00173 0.00060 2.09481 R7 2.10136 0.00005 0.00056 -0.00196 -0.00115 2.10021 R8 2.69627 0.00090 -0.00001 -0.00028 -0.00031 2.69596 R9 2.05008 0.00043 0.00036 0.00084 0.00120 2.05129 R10 2.84640 -0.00023 -0.00135 0.00070 -0.00060 2.84580 R11 2.09692 0.00062 0.00079 0.00146 0.00225 2.09917 R12 2.09789 -0.00054 0.00020 -0.00165 -0.00145 2.09644 R13 2.59607 -0.00266 -0.00420 -0.00030 -0.00444 2.59164 R14 2.05055 0.00000 0.00020 0.00036 0.00056 2.05111 R15 4.15739 0.01897 0.00000 0.00000 0.00000 4.15739 R16 2.06241 -0.00062 -0.00149 -0.00035 -0.00185 2.06056 R17 2.61079 -0.00077 -0.00190 -0.00094 -0.00270 2.60809 R18 2.67003 -0.00110 0.00136 -0.00076 0.00057 2.67060 R19 4.90497 0.00442 0.01805 -0.00626 0.01261 4.91758 R20 2.02579 -0.00020 -0.00005 -0.00027 -0.00032 2.02546 R21 2.66928 -0.00056 -0.00333 0.00009 -0.00341 2.66588 R22 2.02516 -0.00003 -0.00052 0.00044 -0.00008 2.02508 R23 2.74588 -0.00020 0.00050 0.00029 0.00063 2.74651 R24 2.75084 -0.00100 -0.00187 -0.00072 -0.00259 2.74825 R25 2.08180 -0.00081 -0.00200 -0.00163 -0.00366 2.07814 R26 2.07251 0.00000 -0.00047 0.00057 0.00010 2.07261 R27 3.90314 0.00132 0.07429 0.07442 0.14886 4.05199 A1 2.12095 0.00033 0.00060 -0.00214 -0.00132 2.11962 A2 1.99192 0.00003 0.00370 0.00251 0.00568 1.99760 A3 2.11681 0.00002 -0.00424 -0.00268 -0.00642 2.11039 A4 1.97754 -0.00097 -0.00090 -0.00140 -0.00242 1.97513 A5 1.88428 0.00005 -0.00104 -0.00020 -0.00122 1.88306 A6 1.89979 0.00099 -0.00138 0.00797 0.00636 1.90615 A7 1.91221 0.00071 -0.00042 0.00105 0.00078 1.91299 A8 1.92970 0.00006 0.00618 -0.00346 0.00297 1.93267 A9 1.85584 -0.00084 -0.00279 -0.00405 -0.00689 1.84895 A10 2.06410 -0.00004 0.00238 -0.00029 0.00184 2.06593 A11 2.12555 0.00006 -0.00325 0.00008 -0.00305 2.12250 A12 2.07728 -0.00005 0.00089 0.00148 0.00246 2.07974 A13 1.97320 0.00062 0.00263 0.00079 0.00321 1.97642 A14 1.91527 -0.00013 -0.00004 -0.00200 -0.00198 1.91329 A15 1.92881 -0.00018 0.00251 -0.00109 0.00146 1.93027 A16 1.87675 -0.00038 -0.00399 0.00136 -0.00251 1.87424 A17 1.92203 -0.00015 0.00055 -0.00010 0.00043 1.92246 A18 1.84247 0.00018 -0.00215 0.00112 -0.00106 1.84142 A19 2.06287 0.00012 0.00130 -0.00114 0.00007 2.06294 A20 2.07782 0.00023 0.00112 0.00124 0.00241 2.08023 A21 2.12867 -0.00042 -0.00298 -0.00079 -0.00372 2.12495 A22 2.11586 -0.00020 0.00068 -0.00160 -0.00079 2.11507 A23 2.00300 -0.00007 0.00013 0.00032 0.00057 2.00357 A24 2.11406 0.00015 -0.00166 0.00187 0.00034 2.11440 A25 1.91292 0.00029 -0.00138 -0.00007 -0.00160 1.91132 A26 2.30586 -0.00113 0.00761 -0.00193 0.00518 2.31104 A27 2.33183 0.00029 -0.00067 0.00162 0.00085 2.33268 A28 1.55873 -0.00003 0.01568 0.01072 0.02565 1.58437 A29 1.94775 -0.00024 0.00038 -0.00125 -0.00052 1.94723 A30 1.20017 0.00036 -0.01708 -0.00829 -0.02497 1.17520 A31 1.91308 0.00000 0.00185 0.00026 0.00228 1.91536 A32 2.34125 -0.00007 0.00080 -0.00148 -0.00082 2.34044 A33 1.94386 0.00006 0.00163 -0.00044 0.00113 1.94499 A34 1.86891 -0.00039 -0.00040 0.00012 -0.00037 1.86854 A35 1.86674 -0.00010 0.00032 0.00094 0.00121 1.86795 A36 1.85782 0.00022 -0.00023 -0.00017 -0.00025 1.85758 A37 1.89411 -0.00004 0.00061 0.00160 0.00181 1.89591 A38 1.89154 0.00011 0.00179 -0.00111 0.00075 1.89228 A39 1.88729 0.00000 0.00121 0.00274 0.00386 1.89115 A40 1.89230 -0.00015 -0.00127 0.00033 -0.00094 1.89136 A41 2.03328 -0.00012 -0.00206 -0.00317 -0.00490 2.02838 A42 0.99418 0.00390 -0.00805 0.00290 -0.00561 0.98857 A43 1.84883 0.00083 -0.01952 -0.00842 -0.02843 1.82039 A44 2.23262 0.00221 -0.03494 -0.01881 -0.05322 2.17940 D1 -0.49158 -0.00001 0.00652 -0.01699 -0.01050 -0.50208 D2 1.62944 0.00030 0.00470 -0.01671 -0.01192 1.61752 D3 -2.64616 -0.00015 0.00005 -0.01746 -0.01739 -2.66355 D4 2.99166 -0.00118 0.00684 -0.00941 -0.00300 2.98866 D5 -1.17051 -0.00087 0.00503 -0.00913 -0.00442 -1.17492 D6 0.83708 -0.00133 0.00037 -0.00988 -0.00989 0.82719 D7 0.55150 0.00008 -0.00938 0.00554 -0.00383 0.54767 D8 -2.78480 -0.00011 -0.00914 0.01321 0.00399 -2.78081 D9 -2.95599 0.00134 -0.00813 -0.00158 -0.00940 -2.96539 D10 -0.00910 0.00116 -0.00789 0.00610 -0.00158 -0.01068 D11 -1.74253 0.00249 0.00766 0.00001 0.00819 -1.73434 D12 1.73981 0.00125 0.00691 0.00745 0.01456 1.75437 D13 -0.04866 0.00005 0.00191 0.01518 0.01708 -0.03157 D14 2.04631 -0.00011 -0.00144 0.01602 0.01462 2.06093 D15 -2.21201 -0.00007 -0.00261 0.01557 0.01301 -2.19900 D16 -2.15393 0.00013 0.00413 0.01562 0.01969 -2.13424 D17 -0.05897 -0.00003 0.00078 0.01647 0.01723 -0.04174 D18 1.96590 0.00001 -0.00040 0.01601 0.01562 1.98152 D19 2.08941 0.00069 0.00409 0.02197 0.02588 2.11529 D20 -2.09881 0.00053 0.00073 0.02281 0.02342 -2.07539 D21 -0.07394 0.00057 -0.00044 0.02236 0.02181 -0.05213 D22 1.80410 -0.00052 0.02677 -0.01100 0.01576 1.81986 D23 -0.37877 -0.00003 0.02463 -0.01242 0.01231 -0.36646 D24 -2.45315 -0.00041 0.02328 -0.00942 0.01384 -2.43931 D25 -0.01774 0.00049 0.00421 0.00781 0.01208 -0.00566 D26 2.94958 0.00002 0.00069 0.00341 0.00409 2.95367 D27 -2.97013 0.00066 0.00446 0.00051 0.00508 -2.96505 D28 -0.00282 0.00018 0.00095 -0.00390 -0.00291 -0.00573 D29 0.56224 0.00027 -0.00690 -0.00399 -0.01086 0.55138 D30 -2.91116 -0.00009 -0.00868 -0.00173 -0.01041 -2.92158 D31 -1.55464 0.00031 -0.00577 -0.00291 -0.00865 -1.56329 D32 1.25514 -0.00006 -0.00755 -0.00065 -0.00821 1.24694 D33 2.72931 0.00038 -0.00131 -0.00492 -0.00625 2.72305 D34 -0.74410 0.00001 -0.00310 -0.00266 -0.00581 -0.74991 D35 -0.55304 -0.00029 0.00417 -0.00798 -0.00386 -0.55690 D36 2.94138 0.00014 0.00571 -0.01003 -0.00436 2.93702 D37 2.76819 0.00013 0.00733 -0.00366 0.00369 2.77187 D38 -0.02058 0.00056 0.00888 -0.00571 0.00319 -0.01739 D39 -0.01829 0.00033 0.00326 -0.00204 0.00126 -0.01702 D40 2.63900 0.00034 0.01514 -0.00647 0.00883 2.64783 D41 1.86213 -0.00016 0.02951 0.01272 0.04197 1.90409 D42 -1.76377 -0.00014 0.04139 0.00829 0.04954 -1.71424 D43 -2.66240 -0.00050 0.00743 -0.00235 0.00485 -2.65755 D44 -0.00511 -0.00048 0.01931 -0.00678 0.01241 0.00730 D45 0.07279 -0.00036 -0.00376 -0.00477 -0.00855 0.06425 D46 -2.28416 0.00082 -0.01908 -0.00787 -0.02681 -2.31098 D47 2.83360 0.00039 -0.00715 -0.00373 -0.01078 2.82282 D48 0.07402 -0.00051 -0.03299 -0.02194 -0.05578 0.01825 D49 2.10197 -0.00062 -0.01724 -0.01213 -0.02951 2.07246 D50 -2.19932 -0.00093 -0.01973 -0.01657 -0.03700 -2.23631 D51 -0.04399 -0.00014 -0.00135 0.00806 0.00665 -0.03734 D52 -2.81861 -0.00012 -0.01002 0.01178 0.00158 -2.81703 D53 0.08665 -0.00008 -0.00094 -0.01076 -0.01164 0.07501 D54 -1.94102 -0.00018 -0.00253 -0.01465 -0.01691 -1.95793 D55 2.11889 -0.00008 -0.00165 -0.01101 -0.01250 2.10639 D56 -0.09727 0.00026 0.00283 0.00951 0.01232 -0.08494 D57 1.93498 0.00033 0.00402 0.01264 0.01621 1.95118 D58 -2.12899 0.00009 0.00149 0.01073 0.01205 -2.11694 D59 1.54544 0.00007 0.02710 0.00155 0.02867 1.57411 D60 -0.46312 -0.00017 0.02645 -0.00051 0.02599 -0.43713 D61 -2.59821 0.00011 0.02856 -0.00090 0.02761 -2.57060 D62 -1.28770 -0.00083 -0.04176 0.01288 -0.02827 -1.31597 Item Value Threshold Converged? Maximum Force 0.002655 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.106736 0.001800 NO RMS Displacement 0.025503 0.001200 NO Predicted change in Energy=-1.447584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.649006 0.610913 0.131124 2 6 0 0.074770 0.174794 1.456062 3 6 0 1.357265 -0.255710 -0.661874 4 6 0 -0.269973 -1.323794 1.502418 5 6 0 1.014227 -1.640077 -0.627898 6 6 0 -0.003312 -2.035378 0.202274 7 6 0 -1.233225 0.348916 -0.977279 8 6 0 -1.567299 -0.989609 -0.938030 9 8 0 -2.694572 -1.175329 -0.110443 10 8 0 -2.147628 1.086824 -0.192069 11 6 0 -3.045220 0.127065 0.431003 12 1 0 1.438189 -2.308851 -1.370255 13 1 0 2.040094 0.101393 -1.426413 14 1 0 -0.432455 -3.035305 0.131842 15 1 0 0.760886 1.690211 0.020849 16 1 0 -0.747726 0.969308 -1.704068 17 1 0 -1.438760 -1.810441 -1.614854 18 1 0 -2.849559 0.121856 1.513148 19 1 0 -4.071390 0.364617 0.125284 20 1 0 0.340070 -1.822898 2.285169 21 1 0 -1.325591 -1.472082 1.809694 22 1 0 0.818667 0.409884 2.243574 23 1 0 -0.820157 0.791748 1.687687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508446 0.000000 3 C 1.371682 2.513121 0.000000 4 C 2.543239 1.538428 2.910819 0.000000 5 C 2.403427 2.918772 1.426640 2.507479 0.000000 6 C 2.726433 2.542231 2.401070 1.505933 1.371434 7 C 2.199998 2.768089 2.678748 3.142405 3.021457 8 C 2.935434 3.127923 3.027862 2.783976 2.680218 9 O 3.798491 3.456302 4.191320 2.915827 3.773452 10 O 2.855190 2.913278 3.782511 3.493989 4.198007 11 C 3.737826 3.284412 4.552227 3.309822 4.552271 12 H 3.376681 4.001933 2.173417 3.484308 1.085401 13 H 2.149571 3.489491 1.085494 3.993196 2.173189 14 H 3.803218 3.509355 3.399887 2.198670 2.148663 15 H 1.090670 2.197062 2.146715 3.513110 3.402333 16 H 2.333932 3.360681 2.649118 3.970909 3.327388 17 H 3.642823 3.957582 3.338131 3.364562 2.649575 18 H 3.793300 2.925365 4.750857 2.957074 4.755768 19 H 4.726822 4.358629 5.520392 4.381553 5.518114 20 H 3.264780 2.179122 3.489387 1.110835 2.995642 21 H 3.324981 2.190494 3.845247 1.109386 3.383020 22 H 2.128765 1.108524 3.028981 2.177174 3.533545 23 H 2.148029 1.111385 3.370277 2.193752 3.826313 6 7 8 9 10 6 C 0.000000 7 C 2.930680 0.000000 8 C 2.199996 1.380143 0.000000 9 O 2.842597 2.282600 1.410722 0.000000 10 O 3.808116 1.413222 2.281406 2.328765 0.000000 11 C 3.739209 2.305602 2.303358 1.453391 1.454314 12 H 2.150711 3.788748 3.310616 4.466735 5.077088 13 H 3.375487 3.313247 3.800275 5.077289 4.475678 14 H 1.090403 3.650251 2.572425 2.938603 4.476460 15 H 3.807482 2.602269 3.677135 4.490962 2.978063 16 H 3.635440 1.071829 2.257403 3.305952 2.063898 17 H 2.326599 2.260878 1.071624 2.060021 3.304687 18 H 3.804362 2.977636 2.981244 2.083928 2.081258 19 H 4.723893 3.044844 3.038920 2.079093 2.079221 20 H 2.121676 4.223221 3.836852 3.920121 4.559806 21 H 2.156276 3.330433 2.800212 2.376783 3.351239 22 H 3.289660 3.819407 4.215924 4.516320 3.897372 23 H 3.296412 2.732904 3.259730 3.258235 2.320071 11 12 13 14 15 11 C 0.000000 12 H 5.411024 0.000000 13 H 5.413970 2.484899 0.000000 14 H 4.112982 2.506659 4.287252 0.000000 15 H 4.134984 4.287937 2.501056 4.875129 0.000000 16 H 3.247519 3.954236 2.932969 4.416660 2.402280 17 H 3.243481 2.930031 3.974046 2.358790 4.446181 18 H 1.099704 5.710266 5.705273 4.209283 4.209751 19 H 1.096777 6.303930 6.310887 4.980097 5.011886 20 H 4.324405 3.847614 4.513182 2.589120 4.200733 21 H 2.723083 4.295432 4.927073 2.461005 4.189683 22 H 4.277268 4.564547 3.880187 4.230136 2.565751 23 H 2.640448 4.905594 4.284301 4.149374 2.466836 16 17 18 19 20 16 H 0.000000 17 H 2.865744 0.000000 18 H 3.935271 3.938086 0.000000 19 H 3.841734 3.832714 1.864932 0.000000 20 H 4.989361 4.286557 3.814684 5.376923 0.000000 21 H 4.317503 3.443083 2.225097 3.708114 1.767364 22 H 4.283739 4.991321 3.751315 5.329340 2.283879 23 H 3.397172 4.249804 2.144223 3.632363 2.922240 21 22 23 21 H 0.000000 22 H 2.885809 0.000000 23 H 2.322773 1.772167 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.121294 1.365194 0.132104 2 6 0 0.664599 0.754876 1.433776 3 6 0 2.021028 0.725029 -0.681641 4 6 0 0.692244 -0.783270 1.423646 5 6 0 2.022757 -0.701490 -0.700148 6 6 0 1.127892 -1.361076 0.102969 7 6 0 -0.637595 0.697375 -1.008211 8 6 0 -0.638272 -0.682720 -1.019741 9 8 0 -1.690278 -1.165478 -0.213289 10 8 0 -1.706206 1.163230 -0.209307 11 6 0 -2.347435 -0.007132 0.368713 12 1 0 2.598606 -1.220315 -1.459960 13 1 0 2.600106 1.264332 -1.424687 14 1 0 0.953511 -2.431753 -0.007575 15 1 0 0.969312 2.442870 0.060856 16 1 0 -0.313791 1.442950 -1.706843 17 1 0 -0.312560 -1.422748 -1.723053 18 1 0 -2.160361 -0.004741 1.452386 19 1 0 -3.399447 -0.013335 0.058627 20 1 0 1.401934 -1.148733 2.196130 21 1 0 -0.297342 -1.193286 1.712342 22 1 0 1.326639 1.133516 2.238238 23 1 0 -0.353803 1.128509 1.675509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8950135 1.0985975 1.0228594 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5059724448 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999661 0.025331 0.001571 0.005765 Ang= 2.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.760514104201E-02 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9998 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 0.016832155 0.001201920 0.010106295 2 6 -0.000660684 0.001652780 -0.002042284 3 6 0.000416628 0.001418779 0.000383421 4 6 -0.000697017 -0.000884488 0.000324790 5 6 -0.000300281 -0.001105219 0.000098016 6 6 0.012828762 -0.008796522 0.008570816 7 6 -0.016864237 -0.001718944 -0.010074839 8 6 -0.012140960 0.008377128 -0.009056853 9 8 -0.000861442 -0.000136617 0.000490667 10 8 0.000673078 -0.000176903 0.000142989 11 6 0.000275861 0.000431755 -0.000001533 12 1 0.000029215 0.000129182 -0.000166688 13 1 0.000075087 -0.000187734 -0.000153303 14 1 0.000160096 -0.000081900 0.000470857 15 1 -0.001080556 -0.000096026 -0.000402801 16 1 0.000207162 0.000398737 0.000558666 17 1 0.000167313 -0.000108034 0.000019242 18 1 -0.000875812 -0.000137488 -0.000460312 19 1 -0.000142529 0.000051342 -0.000204468 20 1 0.000176565 0.000066608 0.000163736 21 1 0.000263611 -0.000006353 -0.000243987 22 1 0.000484493 0.000288484 0.000334758 23 1 0.001033494 -0.000580488 0.001142815 ------------------------------------------------------------------- Cartesian Forces: Max 0.016864237 RMS 0.004523004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019103122 RMS 0.002111472 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -1.65D-04 DEPred=-1.45D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 2.5561D+00 6.5947D-01 Trust test= 1.14D+00 RLast= 2.20D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00226 0.00450 0.00704 0.01092 0.01365 Eigenvalues --- 0.01495 0.01790 0.01817 0.02112 0.02255 Eigenvalues --- 0.02338 0.02551 0.03156 0.03470 0.04139 Eigenvalues --- 0.04274 0.04701 0.05356 0.05756 0.06651 Eigenvalues --- 0.07290 0.07778 0.09004 0.09449 0.10320 Eigenvalues --- 0.10828 0.10964 0.11593 0.14673 0.14973 Eigenvalues --- 0.15433 0.15750 0.16000 0.16963 0.19995 Eigenvalues --- 0.20756 0.22727 0.23286 0.27739 0.28673 Eigenvalues --- 0.29718 0.30874 0.31347 0.32307 0.32461 Eigenvalues --- 0.32832 0.33044 0.33157 0.33248 0.33726 Eigenvalues --- 0.33931 0.34745 0.35442 0.35702 0.36091 Eigenvalues --- 0.36856 0.38489 0.39212 0.43978 0.49372 Eigenvalues --- 0.619801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-5.23949901D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06609 0.53455 -1.11306 0.26910 0.24333 Iteration 1 RMS(Cart)= 0.01422660 RMS(Int)= 0.00067189 Iteration 2 RMS(Cart)= 0.00029786 RMS(Int)= 0.00062957 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00062957 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062957 Iteration 1 RMS(Cart)= 0.00000924 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85055 -0.00079 -0.00193 -0.00157 -0.00256 2.84799 R2 2.59210 -0.00022 -0.00210 0.00261 0.00038 2.59248 R3 4.15739 0.01234 0.00000 0.00000 0.00001 4.15740 R4 2.06107 -0.00130 -0.00141 0.00118 0.00020 2.06126 R5 2.90721 0.00095 0.00199 0.00204 0.00403 2.91124 R6 2.09481 0.00062 0.00056 0.00158 0.00214 2.09695 R7 2.10021 0.00045 -0.00076 -0.00024 -0.00034 2.09988 R8 2.69596 0.00085 0.00139 -0.00041 0.00097 2.69693 R9 2.05129 0.00009 0.00093 -0.00005 0.00088 2.05216 R10 2.84580 0.00029 0.00057 -0.00085 -0.00030 2.84550 R11 2.09917 0.00018 0.00196 -0.00028 0.00168 2.10085 R12 2.09644 -0.00032 -0.00117 -0.00053 -0.00170 2.09474 R13 2.59164 -0.00008 -0.00213 -0.00001 -0.00201 2.58962 R14 2.05111 0.00005 0.00060 -0.00011 0.00049 2.05160 R15 4.15739 0.01910 0.00000 0.00000 0.00000 4.15739 R16 2.06056 -0.00002 -0.00115 -0.00051 -0.00166 2.05891 R17 2.60809 0.00058 -0.00046 -0.00022 -0.00086 2.60723 R18 2.67060 -0.00089 -0.00076 -0.00060 -0.00198 2.66862 R19 4.91758 0.00418 0.00205 -0.00996 -0.00860 4.90898 R20 2.02546 -0.00005 -0.00009 -0.00016 -0.00025 2.02522 R21 2.66588 0.00065 -0.00090 0.00054 -0.00061 2.66527 R22 2.02508 0.00009 -0.00005 0.00022 0.00017 2.02524 R23 2.74651 -0.00001 0.00044 -0.00015 0.00033 2.74684 R24 2.74825 -0.00029 -0.00238 0.00049 -0.00259 2.74566 R25 2.07814 0.00015 -0.00178 -0.00072 -0.00296 2.07518 R26 2.07261 0.00020 -0.00038 0.00105 0.00067 2.07328 R27 4.05199 0.00145 0.04258 0.07523 0.11866 4.17065 A1 2.11962 0.00065 0.00087 -0.00066 0.00001 2.11964 A2 1.99760 0.00008 0.00282 0.00275 0.00574 2.00334 A3 2.11039 -0.00031 -0.00270 -0.00118 -0.00392 2.10648 A4 1.97513 -0.00040 -0.00082 -0.00054 -0.00147 1.97366 A5 1.88306 0.00001 -0.00250 -0.00182 -0.00507 1.87799 A6 1.90615 0.00038 0.00933 0.00285 0.01386 1.92000 A7 1.91299 0.00032 -0.00060 -0.00043 -0.00066 1.91233 A8 1.93267 0.00010 -0.00120 0.00311 0.00106 1.93372 A9 1.84895 -0.00041 -0.00451 -0.00350 -0.00843 1.84052 A10 2.06593 -0.00015 0.00092 -0.00015 0.00072 2.06666 A11 2.12250 0.00037 -0.00191 0.00057 -0.00136 2.12115 A12 2.07974 -0.00028 0.00127 -0.00085 0.00044 2.08018 A13 1.97642 0.00012 0.00178 0.00001 0.00190 1.97832 A14 1.91329 -0.00012 -0.00179 -0.00044 -0.00206 1.91123 A15 1.93027 0.00000 0.00023 0.00076 0.00075 1.93102 A16 1.87424 0.00010 0.00005 -0.00137 -0.00166 1.87258 A17 1.92246 -0.00018 -0.00027 0.00029 0.00027 1.92273 A18 1.84142 0.00008 -0.00016 0.00073 0.00059 1.84200 A19 2.06294 -0.00015 0.00107 -0.00045 0.00087 2.06381 A20 2.08023 -0.00006 0.00123 -0.00069 0.00042 2.08065 A21 2.12495 0.00019 -0.00188 -0.00004 -0.00200 2.12295 A22 2.11507 -0.00008 -0.00087 0.00054 -0.00057 2.11449 A23 2.00357 -0.00025 -0.00100 -0.00084 -0.00171 2.00185 A24 2.11440 0.00027 -0.00038 0.00089 0.00055 2.11496 A25 1.91132 0.00039 0.00023 -0.00020 0.00050 1.91182 A26 2.31104 -0.00146 0.00253 -0.00132 0.00124 2.31228 A27 2.33268 0.00047 0.00169 0.00261 0.00438 2.33706 A28 1.58437 -0.00026 0.00034 0.00546 0.00605 1.59043 A29 1.94723 -0.00037 0.00053 -0.00052 -0.00034 1.94690 A30 1.17520 0.00054 -0.00855 -0.00744 -0.01612 1.15908 A31 1.91536 -0.00036 -0.00037 0.00103 0.00029 1.91565 A32 2.34044 0.00005 -0.00120 0.00174 0.00076 2.34119 A33 1.94499 0.00029 -0.00018 0.00232 0.00231 1.94730 A34 1.86854 -0.00040 -0.00003 -0.00101 -0.00123 1.86731 A35 1.86795 -0.00009 0.00068 0.00000 0.00030 1.86826 A36 1.85758 0.00049 -0.00015 0.00100 0.00115 1.85873 A37 1.89591 -0.00047 0.00191 -0.00213 0.00002 1.89593 A38 1.89228 0.00009 0.00093 -0.00111 -0.00028 1.89200 A39 1.89115 -0.00002 0.00093 0.00239 0.00338 1.89453 A40 1.89136 -0.00025 -0.00267 0.00173 -0.00107 1.89029 A41 2.02838 0.00020 -0.00093 -0.00163 -0.00288 2.02551 A42 0.98857 0.00409 -0.00103 0.00455 0.00386 0.99243 A43 1.82039 0.00094 -0.00598 -0.00104 -0.00379 1.81660 A44 2.17940 0.00267 -0.01002 -0.00573 -0.01368 2.16572 D1 -0.50208 0.00002 0.00251 -0.00542 -0.00291 -0.50499 D2 1.61752 0.00017 -0.00054 -0.00758 -0.00819 1.60933 D3 -2.66355 -0.00010 -0.00232 -0.01120 -0.01373 -2.67728 D4 2.98866 -0.00115 -0.00025 -0.00797 -0.00781 2.98084 D5 -1.17492 -0.00100 -0.00330 -0.01014 -0.01310 -1.18802 D6 0.82719 -0.00128 -0.00508 -0.01376 -0.01864 0.80855 D7 0.54767 0.00007 -0.00152 0.00076 -0.00038 0.54729 D8 -2.78081 -0.00031 0.00024 -0.00193 -0.00152 -2.78233 D9 -2.96539 0.00141 0.00263 0.00425 0.00677 -2.95862 D10 -0.01068 0.00104 0.00439 0.00157 0.00563 -0.00505 D11 -1.73434 0.00208 0.00250 -0.00369 -0.00395 -1.73829 D12 1.75437 0.00070 -0.00107 -0.00634 -0.00966 1.74471 D13 -0.03157 -0.00020 -0.00005 0.00614 0.00571 -0.02587 D14 2.06093 -0.00008 -0.00007 0.00409 0.00340 2.06433 D15 -2.19900 -0.00006 -0.00119 0.00516 0.00333 -2.19566 D16 -2.13424 -0.00017 0.00412 0.00912 0.01359 -2.12065 D17 -0.04174 -0.00005 0.00411 0.00707 0.01129 -0.03045 D18 1.98152 -0.00003 0.00298 0.00815 0.01122 1.99274 D19 2.11529 0.00008 0.01057 0.01183 0.02364 2.13893 D20 -2.07539 0.00020 0.01056 0.00978 0.02134 -2.05405 D21 -0.05213 0.00022 0.00943 0.01085 0.02127 -0.03087 D22 1.81986 -0.00064 -0.01673 -0.02152 -0.03643 1.78343 D23 -0.36646 -0.00046 -0.02121 -0.02502 -0.04528 -0.41174 D24 -2.43931 -0.00065 -0.01736 -0.02410 -0.04012 -2.47943 D25 -0.00566 0.00018 -0.00132 0.00322 0.00154 -0.00412 D26 2.95367 0.00003 0.00113 -0.00381 -0.00288 2.95079 D27 -2.96505 0.00048 -0.00267 0.00569 0.00285 -2.96220 D28 -0.00573 0.00033 -0.00022 -0.00135 -0.00157 -0.00729 D29 0.55138 0.00015 -0.00384 -0.00246 -0.00592 0.54546 D30 -2.92158 -0.00001 -0.01097 -0.00043 -0.01131 -2.93289 D31 -1.56329 0.00016 -0.00275 -0.00096 -0.00337 -1.56666 D32 1.24694 0.00000 -0.00987 0.00106 -0.00876 1.23818 D33 2.72305 0.00011 -0.00244 -0.00123 -0.00330 2.71975 D34 -0.74991 -0.00006 -0.00957 0.00079 -0.00869 -0.75860 D35 -0.55690 -0.00004 0.00484 -0.00235 0.00241 -0.55450 D36 2.93702 0.00024 0.01256 -0.00417 0.00859 2.94561 D37 2.77187 0.00014 0.00197 0.00494 0.00666 2.77854 D38 -0.01739 0.00042 0.00969 0.00312 0.01285 -0.00454 D39 -0.01702 0.00068 0.01138 -0.00261 0.00881 -0.00822 D40 2.64783 0.00068 0.00697 0.01186 0.01868 2.66651 D41 1.90409 -0.00031 0.01454 0.00460 0.01953 1.92362 D42 -1.71424 -0.00032 0.01014 0.01906 0.02940 -1.68484 D43 -2.65755 -0.00047 0.00432 -0.00707 -0.00259 -2.66014 D44 0.00730 -0.00048 -0.00008 0.00739 0.00728 0.01459 D45 0.06425 -0.00064 -0.00957 -0.00358 -0.01322 0.05103 D46 -2.31098 0.00099 -0.01330 -0.00488 -0.01802 -2.32900 D47 2.82282 0.00045 -0.00384 0.00079 -0.00313 2.81969 D48 0.01825 0.00013 -0.00988 -0.00172 -0.01096 0.00729 D49 2.07246 -0.00029 -0.00696 0.00302 -0.00330 2.06916 D50 -2.23631 -0.00068 -0.00550 0.00121 -0.00379 -2.24010 D51 -0.03734 -0.00044 -0.00836 0.00770 -0.00066 -0.03800 D52 -2.81703 -0.00041 -0.00478 -0.00319 -0.00784 -2.82487 D53 0.07501 0.00005 0.00236 -0.00963 -0.00732 0.06769 D54 -1.95793 0.00005 0.00042 -0.01187 -0.01188 -1.96981 D55 2.10639 0.00006 -0.00036 -0.00765 -0.00810 2.09829 D56 -0.08494 0.00033 0.00425 0.00805 0.01242 -0.07253 D57 1.95118 0.00003 0.00686 0.00727 0.01473 1.96591 D58 -2.11694 0.00010 0.00457 0.00798 0.01267 -2.10427 D59 1.57411 -0.00001 0.00688 -0.00964 -0.00254 1.57156 D60 -0.43713 -0.00033 0.00559 -0.01095 -0.00571 -0.44284 D61 -2.57060 -0.00013 0.00904 -0.01397 -0.00495 -2.57555 D62 -1.31597 -0.00098 0.01597 0.03039 0.04524 -1.27073 Item Value Threshold Converged? Maximum Force 0.001043 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.073578 0.001800 NO RMS Displacement 0.014288 0.001200 NO Predicted change in Energy=-9.510270D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.650557 0.611525 0.133066 2 6 0 0.086350 0.175873 1.460921 3 6 0 1.351797 -0.255709 -0.665823 4 6 0 -0.263490 -1.323771 1.505770 5 6 0 1.008224 -1.640434 -0.630258 6 6 0 -0.003371 -2.036429 0.205071 7 6 0 -1.234509 0.350168 -0.970667 8 6 0 -1.566606 -0.988458 -0.934241 9 8 0 -2.702688 -1.175866 -0.119736 10 8 0 -2.151260 1.085690 -0.187850 11 6 0 -3.060196 0.126894 0.416786 12 1 0 1.423852 -2.308860 -1.378003 13 1 0 2.028163 0.102471 -1.436239 14 1 0 -0.427384 -3.038084 0.142071 15 1 0 0.760746 1.690260 0.014853 16 1 0 -0.740584 0.974061 -1.688535 17 1 0 -1.422623 -1.811692 -1.605152 18 1 0 -2.888495 0.118730 1.501388 19 1 0 -4.080320 0.367091 0.092212 20 1 0 0.350187 -1.824935 2.285619 21 1 0 -1.317122 -1.470039 1.817562 22 1 0 0.844214 0.404138 2.238661 23 1 0 -0.799135 0.795431 1.719467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507090 0.000000 3 C 1.371881 2.512103 0.000000 4 C 2.542670 1.540563 2.909593 0.000000 5 C 2.404560 2.919221 1.427155 2.506023 0.000000 6 C 2.728455 2.545484 2.401229 1.505776 1.370369 7 C 2.200002 2.772665 2.673761 3.142880 3.017984 8 C 2.935115 3.134442 3.020934 2.786431 2.673429 9 O 3.808271 3.479140 4.193298 2.934934 3.774563 10 O 2.859720 2.924571 3.781431 3.498218 4.196405 11 C 3.753005 3.315625 4.558959 3.333448 4.557607 12 H 3.377864 4.002786 2.174355 3.483342 1.085662 13 H 2.149338 3.488490 1.085957 3.992651 2.174304 14 H 3.805481 3.511810 3.399969 2.196680 2.147298 15 H 1.090773 2.199839 2.144635 3.515150 3.401608 16 H 2.320547 3.352611 2.633692 3.963741 3.318714 17 H 3.632005 3.953254 3.316749 3.355517 2.624645 18 H 3.826230 2.975669 4.776723 2.995242 4.777341 19 H 4.737363 4.389882 5.519999 4.407420 5.517735 20 H 3.264972 2.180131 3.489514 1.111724 2.994894 21 H 3.322980 2.192249 3.842516 1.108489 3.380546 22 H 2.124627 1.109659 3.021435 2.179406 3.526737 23 H 2.156871 1.111207 3.379499 2.196269 3.836820 6 7 8 9 10 6 C 0.000000 7 C 2.931537 0.000000 8 C 2.199995 1.379686 0.000000 9 O 2.851733 2.282195 1.410398 0.000000 10 O 3.809914 1.412172 2.280572 2.328809 0.000000 11 C 3.750862 2.303912 2.302193 1.453565 1.452941 12 H 2.148792 3.781962 3.298973 4.460408 5.071574 13 H 3.375785 3.305017 3.790051 5.074276 4.471328 14 H 1.089527 3.656486 2.580163 2.951848 4.481753 15 H 3.808973 2.597718 3.673265 4.497574 2.981002 16 H 3.632118 1.071699 2.258927 3.306534 2.062650 17 H 2.311209 2.260884 1.071713 2.061384 3.306733 18 H 3.827412 2.983335 2.984215 2.082918 2.081358 19 H 4.734042 3.037868 3.034778 2.079304 2.077520 20 H 2.120946 4.224422 3.839438 3.940441 4.565855 21 H 2.155659 3.330796 2.804742 2.399886 3.353985 22 H 3.287896 3.824107 4.221218 4.543013 3.914759 23 H 3.308484 2.761274 3.288379 3.300333 2.355919 11 12 13 14 15 11 C 0.000000 12 H 5.409329 0.000000 13 H 5.415320 2.486584 0.000000 14 H 4.126045 2.503890 4.287640 0.000000 15 H 4.147922 4.286341 2.496616 4.876995 0.000000 16 H 3.245099 3.944463 2.913637 4.421145 2.380854 17 H 3.244687 2.898480 3.949743 2.355276 4.433417 18 H 1.098139 5.725418 5.727428 4.227326 4.242222 19 H 1.097131 6.294295 6.302360 4.994161 5.019231 20 H 4.351194 3.848255 4.514723 2.582856 4.204942 21 H 2.747848 4.292807 4.924524 2.461233 4.189843 22 H 4.317465 4.558135 3.872677 4.226292 2.570292 23 H 2.693755 4.916565 4.293284 4.161996 2.477833 16 17 18 19 20 16 H 0.000000 17 H 2.869242 0.000000 18 H 3.939634 3.940292 0.000000 19 H 3.833185 3.832949 1.862231 0.000000 20 H 4.981773 4.275644 3.857709 5.407902 0.000000 21 H 4.312625 3.441341 2.256848 3.739938 1.767753 22 H 4.273086 4.982304 3.815514 5.372118 2.283645 23 H 3.413183 4.270705 2.207013 3.687494 2.916811 21 22 23 21 H 0.000000 22 H 2.891581 0.000000 23 H 2.326002 1.767277 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.126744 1.366013 0.114599 2 6 0 0.684880 0.773020 1.427777 3 6 0 2.015000 0.713735 -0.702464 4 6 0 0.705457 -0.767399 1.432266 5 6 0 2.014056 -0.713418 -0.704275 6 6 0 1.127924 -1.362442 0.115145 7 6 0 -0.641397 0.688712 -1.005647 8 6 0 -0.642272 -0.690973 -1.005353 9 8 0 -1.699359 -1.166929 -0.202075 10 8 0 -1.707243 1.161856 -0.209193 11 6 0 -2.358772 -0.002620 0.365736 12 1 0 2.577361 -1.242685 -1.466656 13 1 0 2.584854 1.243878 -1.459774 14 1 0 0.956809 -2.434597 0.024190 15 1 0 0.974542 2.442366 0.024683 16 1 0 -0.312409 1.431524 -1.704600 17 1 0 -0.305414 -1.437698 -1.696365 18 1 0 -2.189148 0.002276 1.450685 19 1 0 -3.407022 -0.005955 0.041919 20 1 0 1.422241 -1.126813 2.202313 21 1 0 -0.281930 -1.170469 1.734504 22 1 0 1.366456 1.156115 2.215200 23 1 0 -0.323243 1.154869 1.697335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8935277 1.0950588 1.0196285 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2716685298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005057 -0.002291 0.000742 Ang= 0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.771749525524E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9998 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 0.017003415 0.001157433 0.009292896 2 6 -0.000488971 0.000589286 -0.000855845 3 6 0.000569511 0.001577283 0.000519779 4 6 -0.000339694 0.000087948 0.000727663 5 6 0.000460154 -0.000969719 -0.000539421 6 6 0.013453635 -0.008644410 0.009897462 7 6 -0.016639471 -0.002058427 -0.010128105 8 6 -0.012408510 0.008528012 -0.009771168 9 8 -0.000473243 -0.000173402 0.000618380 10 8 0.000665607 0.000530680 0.000266863 11 6 -0.000398643 0.000057179 0.000211424 12 1 0.000288533 0.000265396 -0.000084018 13 1 -0.000027185 -0.000389349 0.000027385 14 1 -0.000342479 -0.000379902 0.000158913 15 1 -0.001078936 -0.000037622 0.000186242 16 1 -0.000135153 0.000349128 0.000164444 17 1 -0.000542751 0.000030076 -0.000265008 18 1 -0.000456465 -0.000059737 0.000071854 19 1 -0.000207424 -0.000052001 -0.000216909 20 1 -0.000107839 0.000291090 -0.000017155 21 1 -0.000067742 0.000185400 -0.000266568 22 1 0.000369570 -0.000062193 0.000309927 23 1 0.000904080 -0.000822149 -0.000309034 ------------------------------------------------------------------- Cartesian Forces: Max 0.017003415 RMS 0.004582849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020052533 RMS 0.002214166 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.12D-04 DEPred=-9.51D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 2.5561D+00 5.1195D-01 Trust test= 1.18D+00 RLast= 1.71D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00188 0.00423 0.00673 0.01178 0.01486 Eigenvalues --- 0.01587 0.01794 0.01815 0.02128 0.02238 Eigenvalues --- 0.02370 0.02743 0.03035 0.03450 0.04169 Eigenvalues --- 0.04456 0.04709 0.05392 0.05800 0.06790 Eigenvalues --- 0.07299 0.07706 0.08962 0.09503 0.10287 Eigenvalues --- 0.10755 0.10911 0.11324 0.14725 0.14980 Eigenvalues --- 0.15472 0.15784 0.15877 0.17230 0.19766 Eigenvalues --- 0.20787 0.22563 0.23313 0.27795 0.28836 Eigenvalues --- 0.30236 0.30967 0.31444 0.32373 0.32474 Eigenvalues --- 0.32726 0.33060 0.33198 0.33273 0.33391 Eigenvalues --- 0.33957 0.34483 0.35423 0.35561 0.36126 Eigenvalues --- 0.36849 0.38505 0.40020 0.44162 0.49396 Eigenvalues --- 0.633271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.72575507D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88673 0.58397 -0.47391 -0.38836 0.39156 Iteration 1 RMS(Cart)= 0.00933127 RMS(Int)= 0.00050274 Iteration 2 RMS(Cart)= 0.00008165 RMS(Int)= 0.00049928 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00049928 Iteration 1 RMS(Cart)= 0.00001773 RMS(Int)= 0.00001202 Iteration 2 RMS(Cart)= 0.00000751 RMS(Int)= 0.00001343 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00001489 Iteration 4 RMS(Cart)= 0.00000168 RMS(Int)= 0.00001571 Iteration 5 RMS(Cart)= 0.00000079 RMS(Int)= 0.00001612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84799 -0.00060 -0.00191 -0.00111 -0.00238 2.84560 R2 2.59248 -0.00050 -0.00030 -0.00209 -0.00245 2.59003 R3 4.15740 0.01297 0.00000 0.00000 0.00000 4.15740 R4 2.06126 -0.00140 -0.00031 0.00035 0.00050 2.06176 R5 2.91124 -0.00061 0.00145 -0.00131 0.00013 2.91137 R6 2.09695 0.00046 0.00084 0.00130 0.00214 2.09909 R7 2.09988 -0.00013 -0.00136 -0.00160 -0.00263 2.09724 R8 2.69693 0.00043 0.00086 0.00101 0.00189 2.69882 R9 2.05216 -0.00016 0.00072 -0.00069 0.00002 2.05218 R10 2.84550 0.00037 -0.00011 0.00075 0.00060 2.84611 R11 2.10085 -0.00020 0.00124 -0.00082 0.00042 2.10127 R12 2.09474 -0.00004 -0.00094 -0.00003 -0.00097 2.09377 R13 2.58962 0.00084 -0.00139 0.00145 0.00014 2.58976 R14 2.05160 0.00000 0.00037 -0.00029 0.00008 2.05168 R15 4.15739 0.02005 0.00000 0.00000 0.00000 4.15739 R16 2.05891 0.00047 -0.00080 0.00102 0.00022 2.05913 R17 2.60723 0.00075 -0.00100 0.00079 -0.00035 2.60688 R18 2.66862 -0.00032 -0.00069 0.00021 -0.00083 2.66779 R19 4.90898 0.00448 -0.00268 -0.00727 -0.01071 4.89826 R20 2.02522 0.00003 -0.00009 -0.00011 -0.00020 2.02501 R21 2.66527 0.00067 -0.00033 0.00197 0.00151 2.66678 R22 2.02524 0.00007 0.00002 0.00037 0.00039 2.02563 R23 2.74684 0.00015 0.00034 0.00043 0.00083 2.74767 R24 2.74566 0.00026 -0.00095 0.00038 -0.00110 2.74456 R25 2.07518 0.00013 -0.00138 0.00018 -0.00148 2.07370 R26 2.07328 0.00025 -0.00004 0.00083 0.00079 2.07407 R27 4.17065 0.00109 0.01876 0.05442 0.07374 4.24439 A1 2.11964 0.00068 -0.00108 0.00058 -0.00078 2.11886 A2 2.00334 -0.00030 0.00156 -0.00193 0.00004 2.00339 A3 2.10648 -0.00004 -0.00093 0.00212 0.00095 2.10742 A4 1.97366 -0.00004 -0.00085 0.00118 0.00028 1.97394 A5 1.87799 -0.00003 -0.00112 -0.00037 -0.00202 1.87597 A6 1.92000 0.00040 0.00741 -0.00187 0.00685 1.92685 A7 1.91233 0.00037 0.00066 -0.00117 -0.00030 1.91203 A8 1.93372 -0.00046 -0.00317 0.00179 -0.00210 1.93163 A9 1.84052 -0.00024 -0.00303 0.00032 -0.00300 1.83752 A10 2.06666 -0.00029 -0.00013 -0.00111 -0.00121 2.06544 A11 2.12115 0.00057 -0.00050 0.00237 0.00183 2.12297 A12 2.08018 -0.00033 0.00117 -0.00214 -0.00098 2.07920 A13 1.97832 -0.00015 0.00058 -0.00088 -0.00024 1.97808 A14 1.91123 0.00001 -0.00124 -0.00038 -0.00150 1.90973 A15 1.93102 -0.00016 -0.00015 0.00015 -0.00015 1.93087 A16 1.87258 0.00018 0.00032 0.00159 0.00166 1.87425 A17 1.92273 0.00006 -0.00012 -0.00114 -0.00103 1.92170 A18 1.84200 0.00009 0.00058 0.00083 0.00142 1.84342 A19 2.06381 -0.00049 -0.00003 0.00034 0.00050 2.06431 A20 2.08065 -0.00015 0.00079 -0.00194 -0.00126 2.07939 A21 2.12295 0.00060 -0.00111 0.00209 0.00090 2.12386 A22 2.11449 0.00008 -0.00143 0.00293 0.00127 2.11577 A23 2.00185 -0.00029 -0.00074 -0.00188 -0.00250 1.99935 A24 2.11496 0.00018 -0.00006 0.00116 0.00114 2.11610 A25 1.91182 0.00042 0.00026 0.00060 0.00119 1.91300 A26 2.31228 -0.00126 0.00062 -0.00058 0.00008 2.31236 A27 2.33706 0.00019 0.00061 0.00369 0.00442 2.34148 A28 1.59043 -0.00037 0.00045 0.00161 0.00250 1.59292 A29 1.94690 -0.00035 -0.00033 -0.00182 -0.00260 1.94429 A30 1.15908 0.00089 -0.00287 -0.00675 -0.00977 1.14931 A31 1.91565 -0.00040 -0.00008 -0.00097 -0.00134 1.91431 A32 2.34119 0.00021 -0.00004 -0.00150 -0.00140 2.33979 A33 1.94730 0.00015 -0.00014 -0.00108 -0.00115 1.94615 A34 1.86731 -0.00014 0.00015 0.00053 0.00060 1.86791 A35 1.86826 -0.00022 0.00043 0.00058 0.00078 1.86904 A36 1.85873 0.00036 -0.00019 -0.00008 -0.00019 1.85854 A37 1.89593 0.00002 0.00206 -0.00155 0.00088 1.89682 A38 1.89200 -0.00005 0.00015 -0.00027 -0.00024 1.89176 A39 1.89453 -0.00038 -0.00023 -0.00004 -0.00012 1.89441 A40 1.89029 -0.00004 -0.00045 0.00053 0.00003 1.89032 A41 2.02551 0.00012 -0.00127 0.00131 -0.00036 2.02515 A42 0.99243 0.00426 0.00115 0.00328 0.00481 0.99725 A43 1.81660 0.00088 -0.00211 -0.00940 -0.00884 1.80776 A44 2.16572 0.00276 -0.00339 -0.00971 -0.01177 2.15395 D1 -0.50499 -0.00043 -0.00657 -0.00772 -0.01427 -0.51926 D2 1.60933 -0.00001 -0.00707 -0.00871 -0.01586 1.59347 D3 -2.67728 -0.00011 -0.00736 -0.00950 -0.01700 -2.69428 D4 2.98084 -0.00147 -0.00508 -0.01052 -0.01513 2.96571 D5 -1.18802 -0.00104 -0.00558 -0.01151 -0.01672 -1.20474 D6 0.80855 -0.00114 -0.00587 -0.01229 -0.01786 0.79069 D7 0.54729 0.00022 0.00277 0.00216 0.00519 0.55248 D8 -2.78233 -0.00014 0.00616 -0.00343 0.00286 -2.77947 D9 -2.95862 0.00127 0.00170 0.00431 0.00590 -2.95272 D10 -0.00505 0.00092 0.00510 -0.00127 0.00357 -0.00149 D11 -1.73829 0.00239 0.00189 0.00503 0.00477 -1.73352 D12 1.74471 0.00121 0.00337 0.00259 0.00429 1.74900 D13 -0.02587 0.00000 0.00516 0.01149 0.01640 -0.00947 D14 2.06433 0.00014 0.00508 0.01267 0.01730 2.08164 D15 -2.19566 0.00016 0.00497 0.01354 0.01806 -2.17761 D16 -2.12065 -0.00020 0.00669 0.01201 0.01898 -2.10167 D17 -0.03045 -0.00006 0.00661 0.01319 0.01989 -0.01056 D18 1.99274 -0.00004 0.00650 0.01406 0.02064 2.01338 D19 2.13893 0.00014 0.01181 0.01129 0.02402 2.16295 D20 -2.05405 0.00028 0.01173 0.01247 0.02493 -2.02913 D21 -0.03087 0.00030 0.01162 0.01334 0.02568 -0.00518 D22 1.78343 -0.00015 -0.01368 0.00330 -0.00904 1.77438 D23 -0.41174 -0.00006 -0.01552 0.00185 -0.01290 -0.42464 D24 -2.47943 -0.00012 -0.01285 0.00213 -0.00973 -2.48915 D25 -0.00412 0.00024 0.00279 -0.00237 0.00015 -0.00397 D26 2.95079 0.00003 0.00054 0.00068 0.00108 2.95186 D27 -2.96220 0.00049 -0.00034 0.00259 0.00211 -2.96009 D28 -0.00729 0.00028 -0.00259 0.00564 0.00304 -0.00425 D29 0.54546 0.00024 -0.00072 -0.01278 -0.01322 0.53225 D30 -2.93289 0.00016 -0.00769 -0.00569 -0.01331 -2.94620 D31 -1.56666 0.00021 0.00026 -0.01285 -0.01234 -1.57900 D32 1.23818 0.00012 -0.00671 -0.00576 -0.01243 1.22574 D33 2.71975 -0.00003 -0.00055 -0.01411 -0.01439 2.70536 D34 -0.75860 -0.00011 -0.00752 -0.00703 -0.01449 -0.77308 D35 -0.55450 -0.00029 -0.00345 0.00772 0.00422 -0.55028 D36 2.94561 -0.00011 0.00413 0.00072 0.00501 2.95062 D37 2.77854 0.00000 -0.00135 0.00505 0.00351 2.78205 D38 -0.00454 0.00018 0.00623 -0.00195 0.00430 -0.00024 D39 -0.00822 0.00033 -0.00223 0.00752 0.00530 -0.00291 D40 2.66651 0.00022 -0.00292 -0.00264 -0.00573 2.66078 D41 1.92362 -0.00069 -0.00015 0.01025 0.01053 1.93416 D42 -1.68484 -0.00080 -0.00085 0.00009 -0.00050 -1.68533 D43 -2.66014 -0.00030 -0.00365 0.00174 -0.00174 -2.66188 D44 0.01459 -0.00041 -0.00435 -0.00842 -0.01277 0.00181 D45 0.05103 -0.00039 -0.00192 -0.01044 -0.01245 0.03858 D46 -2.32900 0.00107 -0.00357 -0.01089 -0.01437 -2.34337 D47 2.81969 0.00020 -0.00059 -0.00453 -0.00524 2.81446 D48 0.00729 -0.00005 -0.00662 -0.00153 -0.00743 -0.00014 D49 2.06916 -0.00048 -0.00448 0.00073 -0.00304 2.06612 D50 -2.24010 -0.00083 -0.00520 -0.00091 -0.00548 -2.24559 D51 -0.03800 -0.00014 0.00549 -0.00146 0.00408 -0.03392 D52 -2.82487 -0.00011 0.00597 0.00639 0.01252 -2.81235 D53 0.06769 -0.00009 -0.00653 -0.00490 -0.01149 0.05620 D54 -1.96981 0.00015 -0.00718 -0.00404 -0.01169 -1.98150 D55 2.09829 0.00002 -0.00708 -0.00445 -0.01167 2.08662 D56 -0.07253 0.00029 0.00522 0.00929 0.01460 -0.05793 D57 1.96591 0.00031 0.00740 0.00742 0.01547 1.98138 D58 -2.10427 0.00018 0.00537 0.00939 0.01496 -2.08931 D59 1.57156 -0.00009 -0.00425 0.00198 -0.00202 1.56954 D60 -0.44284 -0.00033 -0.00497 0.00292 -0.00220 -0.44504 D61 -2.57555 -0.00006 -0.00329 0.00132 -0.00189 -2.57744 D62 -1.27073 -0.00162 0.02081 -0.00218 0.01771 -1.25302 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.037250 0.001800 NO RMS Displacement 0.009309 0.001200 NO Predicted change in Energy=-6.033386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653588 0.610578 0.128721 2 6 0 0.094364 0.177260 1.458015 3 6 0 1.356017 -0.256274 -0.667310 4 6 0 -0.267975 -1.319499 1.502357 5 6 0 1.012013 -1.641858 -0.629330 6 6 0 -0.000787 -2.036681 0.205214 7 6 0 -1.237876 0.351246 -0.964496 8 6 0 -1.565536 -0.988376 -0.931709 9 8 0 -2.702186 -1.179876 -0.117563 10 8 0 -2.152268 1.082045 -0.175314 11 6 0 -3.066967 0.122067 0.417230 12 1 0 1.430017 -2.311010 -1.375157 13 1 0 2.032044 0.099606 -1.439105 14 1 0 -0.422122 -3.039902 0.147352 15 1 0 0.758300 1.689667 0.006398 16 1 0 -0.744994 0.981979 -1.676922 17 1 0 -1.425174 -1.806913 -1.609432 18 1 0 -2.908207 0.113056 1.503001 19 1 0 -4.083866 0.361930 0.081081 20 1 0 0.334206 -1.822475 2.290276 21 1 0 -1.325738 -1.456380 1.802371 22 1 0 0.861694 0.397009 2.230524 23 1 0 -0.782241 0.800854 1.730742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505829 0.000000 3 C 1.370585 2.509328 0.000000 4 C 2.541919 1.540630 2.911229 0.000000 5 C 2.403451 2.916895 1.428154 2.507264 0.000000 6 C 2.728011 2.545604 2.402512 1.506094 1.370442 7 C 2.200002 2.770143 2.680612 3.133282 3.024367 8 C 2.933543 3.134447 3.023467 2.778125 2.676234 9 O 3.811509 3.484961 4.198128 2.927288 3.777645 10 O 2.861389 2.921259 3.786980 3.483181 4.199815 11 C 3.763564 3.328708 4.569700 3.330160 4.565610 12 H 3.376413 4.000290 2.174503 3.485162 1.085702 13 H 2.149258 3.486250 1.085969 3.994514 2.174602 14 H 3.805720 3.512083 3.402064 2.195356 2.148140 15 H 1.091036 2.198950 2.144256 3.513718 3.401114 16 H 2.313940 3.343640 2.639476 3.953753 3.327017 17 H 3.631348 3.956661 3.320707 3.355579 2.632056 18 H 3.850008 3.003594 4.798986 3.003837 4.795277 19 H 4.744214 4.403141 5.525811 4.405479 5.521578 20 H 3.270179 2.179247 3.499199 1.111946 3.002689 21 H 3.315291 2.191814 3.838150 1.107975 3.378262 22 H 2.122851 1.110790 3.011408 2.180087 3.515443 23 H 2.159695 1.109813 3.382355 2.193747 3.841371 6 7 8 9 10 6 C 0.000000 7 C 2.932713 0.000000 8 C 2.199995 1.379501 0.000000 9 O 2.852342 2.281630 1.411198 0.000000 10 O 3.807903 1.411732 2.281015 2.328526 0.000000 11 C 3.755876 2.303750 2.303697 1.454003 1.452357 12 H 2.149425 3.791293 3.304443 4.464987 5.077914 13 H 3.376375 3.313752 3.792590 5.079024 4.480046 14 H 1.089643 3.660812 2.584671 2.954414 4.481959 15 H 3.808072 2.592049 3.667720 4.497178 2.978863 16 H 3.634363 1.071591 2.260737 3.306935 2.060403 17 H 2.318321 2.260238 1.071920 2.061458 3.306272 18 H 3.841707 2.989194 2.990608 2.083350 2.080175 19 H 4.737117 3.031996 3.031675 2.079823 2.077348 20 H 2.122637 4.217824 3.832222 3.928141 4.549496 21 H 2.154799 3.306173 2.784192 2.378489 3.322347 22 H 3.281555 3.823406 4.220243 4.549870 3.916796 23 H 3.315044 2.770209 3.302051 3.320499 2.364126 11 12 13 14 15 11 C 0.000000 12 H 5.418061 0.000000 13 H 5.426454 2.485477 0.000000 14 H 4.131112 2.505941 4.289090 0.000000 15 H 4.154374 4.285477 2.498038 4.876688 0.000000 16 H 3.242913 3.957968 2.923539 4.428064 2.365223 17 H 3.244042 2.908800 3.951732 2.369106 4.427701 18 H 1.097354 5.742828 5.749978 4.237870 4.262487 19 H 1.097549 6.298265 6.307466 4.998521 5.021457 20 H 4.342525 3.856794 4.526072 2.578038 4.210830 21 H 2.728000 4.292000 4.919650 2.462347 4.179276 22 H 4.335666 4.545029 3.863204 4.219022 2.574567 23 H 2.721404 4.921828 4.296496 4.169918 2.477220 16 17 18 19 20 16 H 0.000000 17 H 2.871431 0.000000 18 H 3.942896 3.946252 0.000000 19 H 3.824016 3.824964 1.861712 0.000000 20 H 4.976775 4.278244 3.857372 5.401067 0.000000 21 H 4.288163 3.431204 2.248768 3.725098 1.768472 22 H 4.265181 4.983201 3.849944 5.392578 2.282087 23 H 3.412678 4.286091 2.246033 3.716822 2.905406 21 22 23 21 H 0.000000 22 H 2.898831 0.000000 23 H 2.322849 1.765048 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.133262 1.363835 0.101900 2 6 0 0.690570 0.785327 1.419805 3 6 0 2.022582 0.703412 -0.705227 4 6 0 0.693525 -0.755223 1.435157 5 6 0 2.016988 -0.724688 -0.694135 6 6 0 1.125358 -1.364048 0.127039 7 6 0 -0.640890 0.684011 -1.007259 8 6 0 -0.641498 -0.695473 -1.000438 9 8 0 -1.701639 -1.166330 -0.196774 10 8 0 -1.703840 1.162153 -0.210703 11 6 0 -2.365715 0.001679 0.359000 12 1 0 2.583024 -1.261476 -1.449259 13 1 0 2.596184 1.223907 -1.466407 14 1 0 0.954104 -2.437293 0.048677 15 1 0 0.979231 2.439083 -0.000458 16 1 0 -0.310499 1.426924 -1.705278 17 1 0 -0.309861 -1.444476 -1.691831 18 1 0 -2.211154 0.010135 1.445381 19 1 0 -3.409928 -0.000148 0.021020 20 1 0 1.396515 -1.115801 2.217597 21 1 0 -0.302081 -1.144645 1.726238 22 1 0 1.382592 1.166182 2.200773 23 1 0 -0.309385 1.178024 1.698312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8974227 1.0939397 1.0175829 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2417665149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003638 0.000785 0.001251 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.778495065708E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9998 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 0.016572480 0.002613095 0.009595772 2 6 -0.000075985 0.000076560 0.000385304 3 6 0.000531440 0.000210909 -0.000448652 4 6 0.000395570 -0.000032320 0.000748132 5 6 0.000355249 -0.000669781 -0.000345490 6 6 0.013637724 -0.008466048 0.009976777 7 6 -0.016257676 -0.002136416 -0.010079357 8 6 -0.013143890 0.008797729 -0.010121276 9 8 -0.000386009 -0.000093195 0.000562100 10 8 0.000553113 0.000825404 0.000173133 11 6 -0.000433417 -0.000232606 -0.000013587 12 1 0.000214968 0.000231331 0.000004756 13 1 -0.000049976 -0.000353323 0.000056795 14 1 -0.000376567 -0.000263368 -0.000142695 15 1 -0.000820924 -0.000058102 0.000294566 16 1 -0.000075235 0.000157380 -0.000098160 17 1 -0.000212732 -0.000044880 0.000067991 18 1 -0.000372645 -0.000151590 0.000344661 19 1 -0.000113904 -0.000124228 -0.000149147 20 1 -0.000256351 0.000219164 -0.000190048 21 1 -0.000255378 0.000033042 -0.000011782 22 1 0.000186208 -0.000213565 0.000089272 23 1 0.000383938 -0.000325191 -0.000699065 ------------------------------------------------------------------- Cartesian Forces: Max 0.016572480 RMS 0.004600491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019929398 RMS 0.002191081 Search for a local minimum. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -6.75D-05 DEPred=-6.03D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 2.5561D+00 3.7466D-01 Trust test= 1.12D+00 RLast= 1.25D-01 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00236 0.00371 0.00625 0.01231 0.01489 Eigenvalues --- 0.01599 0.01789 0.01868 0.02099 0.02221 Eigenvalues --- 0.02369 0.02719 0.02909 0.03488 0.04189 Eigenvalues --- 0.04552 0.04830 0.05461 0.05861 0.06827 Eigenvalues --- 0.07259 0.07909 0.08835 0.09488 0.10133 Eigenvalues --- 0.10443 0.10933 0.11252 0.14699 0.14880 Eigenvalues --- 0.15443 0.15681 0.15838 0.17242 0.20217 Eigenvalues --- 0.20806 0.22593 0.23339 0.27678 0.28742 Eigenvalues --- 0.30212 0.30679 0.31517 0.32406 0.32614 Eigenvalues --- 0.32650 0.33091 0.33183 0.33311 0.33897 Eigenvalues --- 0.34157 0.34602 0.35417 0.35775 0.36435 Eigenvalues --- 0.36868 0.38798 0.39854 0.44019 0.50124 Eigenvalues --- 0.626091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.24390841D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38421 -0.35843 -0.01043 -0.21303 0.19767 Iteration 1 RMS(Cart)= 0.00645995 RMS(Int)= 0.00012674 Iteration 2 RMS(Cart)= 0.00005131 RMS(Int)= 0.00012303 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012303 Iteration 1 RMS(Cart)= 0.00002331 RMS(Int)= 0.00001758 Iteration 2 RMS(Cart)= 0.00001110 RMS(Int)= 0.00001965 Iteration 3 RMS(Cart)= 0.00000524 RMS(Int)= 0.00002181 Iteration 4 RMS(Cart)= 0.00000247 RMS(Int)= 0.00002302 Iteration 5 RMS(Cart)= 0.00000117 RMS(Int)= 0.00002363 Iteration 6 RMS(Cart)= 0.00000055 RMS(Int)= 0.00002392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84560 0.00004 -0.00112 0.00040 -0.00066 2.84495 R2 2.59003 0.00057 -0.00071 0.00182 0.00114 2.59117 R3 4.15740 0.01288 0.00000 0.00000 0.00000 4.15740 R4 2.06176 -0.00141 0.00044 -0.00035 0.00034 2.06210 R5 2.91137 -0.00042 0.00037 0.00018 0.00056 2.91193 R6 2.09909 0.00015 0.00119 0.00022 0.00141 2.10050 R7 2.09724 0.00040 -0.00133 -0.00074 -0.00220 2.09504 R8 2.69882 -0.00002 0.00115 0.00047 0.00163 2.70045 R9 2.05218 -0.00019 -0.00005 -0.00036 -0.00041 2.05178 R10 2.84611 0.00034 0.00016 0.00072 0.00085 2.84696 R11 2.10127 -0.00037 -0.00004 -0.00079 -0.00083 2.10045 R12 2.09377 0.00024 -0.00039 0.00070 0.00031 2.09408 R13 2.58976 0.00048 -0.00017 -0.00056 -0.00074 2.58902 R14 2.05168 -0.00006 -0.00008 -0.00020 -0.00028 2.05140 R15 4.15739 0.01993 0.00000 0.00000 0.00000 4.15739 R16 2.05913 0.00040 0.00020 0.00071 0.00092 2.06004 R17 2.60688 0.00064 -0.00039 0.00088 0.00044 2.60732 R18 2.66779 -0.00014 -0.00083 0.00093 0.00014 2.66792 R19 4.89826 0.00461 -0.00946 -0.00378 -0.01370 4.88456 R20 2.02501 0.00012 -0.00009 0.00030 0.00022 2.02523 R21 2.66678 0.00047 0.00131 0.00066 0.00204 2.66882 R22 2.02563 -0.00004 0.00015 -0.00023 -0.00008 2.02555 R23 2.74767 -0.00002 0.00026 -0.00023 0.00011 2.74778 R24 2.74456 0.00053 -0.00014 0.00131 0.00110 2.74565 R25 2.07370 0.00053 -0.00037 0.00015 -0.00022 2.07348 R26 2.07407 0.00012 0.00039 0.00016 0.00055 2.07462 R27 4.24439 0.00112 0.00148 0.03543 0.03689 4.28128 A1 2.11886 0.00036 -0.00066 -0.00068 -0.00151 2.11735 A2 2.00339 -0.00009 -0.00068 -0.00130 -0.00157 2.00182 A3 2.10742 0.00009 0.00175 0.00219 0.00365 2.11107 A4 1.97394 -0.00005 0.00022 0.00030 0.00055 1.97450 A5 1.87597 0.00008 -0.00099 0.00033 -0.00069 1.87527 A6 1.92685 0.00002 0.00410 -0.00367 0.00063 1.92748 A7 1.91203 0.00021 0.00020 -0.00106 -0.00090 1.91113 A8 1.93163 -0.00022 -0.00271 0.00239 -0.00048 1.93115 A9 1.83752 -0.00004 -0.00089 0.00176 0.00088 1.83840 A10 2.06544 -0.00030 -0.00089 -0.00038 -0.00119 2.06425 A11 2.12297 0.00051 0.00153 0.00187 0.00335 2.12632 A12 2.07920 -0.00026 -0.00086 -0.00105 -0.00194 2.07726 A13 1.97808 -0.00020 -0.00061 -0.00128 -0.00187 1.97620 A14 1.90973 0.00017 -0.00053 0.00068 0.00016 1.90989 A15 1.93087 -0.00012 -0.00040 0.00035 -0.00006 1.93082 A16 1.87425 0.00016 0.00108 0.00116 0.00219 1.87644 A17 1.92170 0.00003 -0.00058 -0.00056 -0.00111 1.92059 A18 1.84342 -0.00001 0.00121 -0.00024 0.00097 1.84439 A19 2.06431 -0.00031 0.00005 -0.00094 -0.00087 2.06344 A20 2.07939 -0.00016 -0.00105 -0.00061 -0.00168 2.07771 A21 2.12386 0.00043 0.00080 0.00139 0.00217 2.12603 A22 2.11577 0.00033 0.00046 0.00043 0.00083 2.11659 A23 1.99935 -0.00020 -0.00111 -0.00031 -0.00138 1.99797 A24 2.11610 -0.00014 0.00082 -0.00055 0.00030 2.11640 A25 1.91300 0.00038 0.00117 -0.00062 0.00061 1.91361 A26 2.31236 -0.00131 -0.00182 0.00135 -0.00034 2.31202 A27 2.34148 -0.00001 0.00203 0.00170 0.00381 2.34530 A28 1.59292 -0.00041 -0.00463 -0.00081 -0.00513 1.58779 A29 1.94429 -0.00011 -0.00132 0.00014 -0.00141 1.94289 A30 1.14931 0.00110 0.00110 -0.00311 -0.00212 1.14719 A31 1.91431 -0.00025 -0.00106 0.00055 -0.00060 1.91371 A32 2.33979 0.00024 -0.00004 0.00108 0.00110 2.34089 A33 1.94615 0.00008 -0.00068 -0.00056 -0.00123 1.94492 A34 1.86791 -0.00013 0.00032 0.00004 0.00038 1.86829 A35 1.86904 -0.00039 0.00001 0.00027 0.00027 1.86931 A36 1.85854 0.00040 0.00003 0.00022 0.00013 1.85867 A37 1.89682 -0.00001 0.00033 -0.00135 -0.00076 1.89605 A38 1.89176 -0.00010 -0.00022 -0.00053 -0.00080 1.89096 A39 1.89441 -0.00031 -0.00122 0.00081 -0.00040 1.89400 A40 1.89032 -0.00005 0.00047 0.00024 0.00076 1.89108 A41 2.02515 0.00010 0.00058 0.00060 0.00102 2.02617 A42 0.99725 0.00416 0.00424 0.00167 0.00612 1.00337 A43 1.80776 0.00102 0.00289 -0.00780 -0.00459 1.80317 A44 2.15395 0.00243 0.00747 -0.00503 0.00219 2.15613 D1 -0.51926 -0.00020 -0.00692 -0.00317 -0.01008 -0.52934 D2 1.59347 0.00009 -0.00721 -0.00409 -0.01134 1.58214 D3 -2.69428 0.00010 -0.00669 -0.00371 -0.01035 -2.70463 D4 2.96571 -0.00133 -0.00855 -0.00428 -0.01260 2.95311 D5 -1.20474 -0.00105 -0.00884 -0.00519 -0.01385 -1.21859 D6 0.79069 -0.00103 -0.00832 -0.00481 -0.01287 0.77782 D7 0.55248 0.00007 0.00352 -0.00056 0.00295 0.55543 D8 -2.77947 -0.00027 0.00208 0.00194 0.00404 -2.77543 D9 -2.95272 0.00124 0.00475 -0.00011 0.00453 -2.94819 D10 -0.00149 0.00090 0.00332 0.00239 0.00562 0.00414 D11 -1.73352 0.00190 0.00074 0.00091 0.00132 -1.73220 D12 1.74900 0.00071 -0.00037 0.00042 -0.00009 1.74892 D13 -0.00947 -0.00001 0.00638 0.00257 0.00895 -0.00053 D14 2.08164 0.00018 0.00698 0.00368 0.01062 2.09226 D15 -2.17761 0.00020 0.00790 0.00400 0.01186 -2.16575 D16 -2.10167 -0.00023 0.00734 0.00269 0.01009 -2.09158 D17 -0.01056 -0.00004 0.00794 0.00380 0.01176 0.00120 D18 2.01338 -0.00002 0.00887 0.00411 0.01300 2.02638 D19 2.16295 -0.00018 0.00989 -0.00019 0.00982 2.17277 D20 -2.02913 0.00001 0.01049 0.00092 0.01149 -2.01763 D21 -0.00518 0.00002 0.01141 0.00123 0.01273 0.00755 D22 1.77438 -0.00029 -0.01218 0.00290 -0.00922 1.76516 D23 -0.42464 -0.00009 -0.01355 0.00345 -0.01005 -0.43469 D24 -2.48915 -0.00020 -0.01183 0.00247 -0.00925 -2.49840 D25 -0.00397 0.00019 -0.00017 0.00482 0.00461 0.00064 D26 2.95186 -0.00005 -0.00135 0.00400 0.00265 2.95451 D27 -2.96009 0.00043 0.00095 0.00206 0.00296 -2.95713 D28 -0.00425 0.00019 -0.00023 0.00125 0.00100 -0.00325 D29 0.53225 0.00032 -0.00377 0.00219 -0.00157 0.53068 D30 -2.94620 0.00026 -0.00309 0.00077 -0.00233 -2.94852 D31 -1.57900 0.00012 -0.00347 0.00134 -0.00211 -1.58111 D32 1.22574 0.00006 -0.00279 -0.00009 -0.00287 1.22287 D33 2.70536 0.00003 -0.00519 0.00128 -0.00389 2.70147 D34 -0.77308 -0.00003 -0.00451 -0.00015 -0.00464 -0.77773 D35 -0.55028 -0.00035 0.00030 -0.00608 -0.00576 -0.55604 D36 2.95062 -0.00028 -0.00006 -0.00462 -0.00464 2.94598 D37 2.78205 -0.00004 0.00172 -0.00501 -0.00330 2.77874 D38 -0.00024 0.00003 0.00137 -0.00355 -0.00219 -0.00243 D39 -0.00291 0.00026 -0.00058 0.00343 0.00281 -0.00010 D40 2.66078 0.00046 -0.00571 0.00616 0.00037 2.66115 D41 1.93416 -0.00090 -0.00728 0.00247 -0.00466 1.92949 D42 -1.68533 -0.00071 -0.01240 0.00520 -0.00710 -1.69244 D43 -2.66188 -0.00042 -0.00515 0.00029 -0.00478 -2.66666 D44 0.00181 -0.00023 -0.01027 0.00302 -0.00722 -0.00540 D45 0.03858 -0.00030 -0.00361 -0.00678 -0.01039 0.02819 D46 -2.34337 0.00126 0.00010 -0.00763 -0.00749 -2.35086 D47 2.81446 0.00021 0.00071 -0.00388 -0.00324 2.81122 D48 -0.00014 -0.00001 0.00821 0.00022 0.00884 0.00870 D49 2.06612 -0.00058 0.00474 -0.00084 0.00415 2.07027 D50 -2.24559 -0.00069 0.00483 0.00022 0.00542 -2.24017 D51 -0.03392 -0.00013 0.00453 0.00133 0.00592 -0.02799 D52 -2.81235 -0.00035 0.00819 -0.00115 0.00712 -2.80523 D53 0.05620 -0.00004 -0.00659 -0.00539 -0.01202 0.04418 D54 -1.98150 0.00012 -0.00534 -0.00578 -0.01124 -1.99273 D55 2.08662 0.00006 -0.00614 -0.00526 -0.01147 2.07515 D56 -0.05793 0.00020 0.00627 0.00738 0.01367 -0.04426 D57 1.98138 0.00025 0.00607 0.00632 0.01264 1.99402 D58 -2.08931 0.00014 0.00628 0.00777 0.01416 -2.07515 D59 1.56954 -0.00005 -0.01162 0.00280 -0.00876 1.56078 D60 -0.44504 -0.00036 -0.01120 0.00283 -0.00829 -0.45334 D61 -2.57744 -0.00012 -0.01124 0.00145 -0.00970 -2.58714 D62 -1.25302 -0.00162 0.02361 -0.00491 0.01850 -1.23452 Item Value Threshold Converged? Maximum Force 0.000705 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.028236 0.001800 NO RMS Displacement 0.006476 0.001200 NO Predicted change in Energy=-2.524590D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652027 0.610284 0.127085 2 6 0 0.098826 0.174825 1.457805 3 6 0 1.358228 -0.254719 -0.668659 4 6 0 -0.267316 -1.321354 1.500801 5 6 0 1.018409 -1.642162 -0.628423 6 6 0 0.003499 -2.036865 0.202965 7 6 0 -1.240693 0.350651 -0.963882 8 6 0 -1.567324 -0.989334 -0.926268 9 8 0 -2.703118 -1.178465 -0.108511 10 8 0 -2.151505 1.083521 -0.172355 11 6 0 -3.072505 0.126302 0.416301 12 1 0 1.441169 -2.310093 -1.372444 13 1 0 2.034204 0.099795 -1.440823 14 1 0 -0.418241 -3.040374 0.143938 15 1 0 0.746592 1.690414 0.004065 16 1 0 -0.746897 0.982055 -1.675252 17 1 0 -1.429877 -1.810180 -1.601721 18 1 0 -2.923148 0.122105 1.503316 19 1 0 -4.086563 0.363885 0.069181 20 1 0 0.329459 -1.825456 2.291492 21 1 0 -1.327384 -1.455563 1.794426 22 1 0 0.872236 0.389785 2.226663 23 1 0 -0.773770 0.798998 1.737246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505481 0.000000 3 C 1.371188 2.508476 0.000000 4 C 2.542344 1.540928 2.913187 0.000000 5 C 2.403859 2.915377 1.429019 2.507908 0.000000 6 C 2.726489 2.544658 2.402304 1.506544 1.370051 7 C 2.200002 2.773048 2.684775 3.133325 3.031068 8 C 2.931526 3.132910 3.027355 2.773251 2.683452 9 O 3.809479 3.483623 4.202572 2.922915 3.786171 10 O 2.858918 2.923549 3.788856 3.483252 4.205437 11 C 3.766965 3.338327 4.577522 3.337804 4.577608 12 H 3.376378 3.998376 2.174110 3.485981 1.085553 13 H 2.151592 3.486168 1.085754 3.996225 2.173994 14 H 3.804347 3.511568 3.402357 2.195196 2.148372 15 H 1.091219 2.197720 2.147137 3.512688 3.402939 16 H 2.311627 3.344086 2.640907 3.952594 3.331466 17 H 3.630666 3.954476 3.326198 3.349051 2.640008 18 H 3.861892 3.022777 4.815564 3.022751 4.815893 19 H 4.745345 4.413785 5.529270 4.413186 5.529160 20 H 3.274375 2.179300 3.505435 1.111509 3.005687 21 H 3.311467 2.192157 3.836838 1.108138 3.377538 22 H 2.122579 1.111537 3.005739 2.180241 3.507378 23 H 2.158965 1.108649 3.382915 2.192782 3.842858 6 7 8 9 10 6 C 0.000000 7 C 2.934242 0.000000 8 C 2.199995 1.379732 0.000000 9 O 2.856509 2.282223 1.412277 0.000000 10 O 3.810738 1.411805 2.281749 2.329150 0.000000 11 C 3.766512 2.304512 2.304930 1.454060 1.452937 12 H 2.150224 3.799850 3.315797 4.478083 5.085680 13 H 3.375074 3.318939 3.797628 5.084411 4.482956 14 H 1.090128 3.660975 2.583119 2.958226 4.484502 15 H 3.805832 2.584800 3.660707 4.488167 2.966211 16 H 3.633823 1.071705 2.262841 3.308977 2.059591 17 H 2.315782 2.260933 1.071876 2.061525 3.307165 18 H 3.862296 2.994989 2.996070 2.082758 2.080296 19 H 4.744482 3.027602 3.027983 2.079504 2.078622 20 H 2.124356 4.218800 3.827645 3.921114 4.548392 21 H 2.154509 3.298210 2.770761 2.364444 3.315774 22 H 3.276994 3.826955 4.218341 4.549242 3.921679 23 H 3.316668 2.777612 3.304870 3.322584 2.371853 11 12 13 14 15 11 C 0.000000 12 H 5.432208 0.000000 13 H 5.433976 2.482726 0.000000 14 H 4.140910 2.508013 4.287962 0.000000 15 H 4.147516 4.287339 2.505138 4.874090 0.000000 16 H 3.242739 3.964538 2.927091 4.426895 2.356351 17 H 3.243548 2.923249 3.959009 2.363073 4.423768 18 H 1.097236 5.764794 5.765744 4.257199 4.263137 19 H 1.097839 6.307477 6.309806 5.005113 5.012316 20 H 4.347305 3.859430 4.532430 2.578191 4.215170 21 H 2.728915 4.292339 4.917952 2.462169 4.171803 22 H 4.348312 4.535041 3.858073 4.215337 2.578248 23 H 2.735252 4.923675 4.298107 4.172027 2.471849 16 17 18 19 20 16 H 0.000000 17 H 2.875490 0.000000 18 H 3.947009 3.950297 0.000000 19 H 3.818187 3.817912 1.862454 0.000000 20 H 4.977521 4.272307 3.872166 5.406767 0.000000 21 H 4.279908 3.416149 2.262796 3.728261 1.768904 22 H 4.265831 4.979568 3.872961 5.407873 2.281688 23 H 3.417510 4.288006 2.265554 3.734484 2.900355 21 22 23 21 H 0.000000 22 H 2.903526 0.000000 23 H 2.322241 1.765310 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.130007 1.363388 0.109787 2 6 0 0.692566 0.775013 1.424676 3 6 0 2.024245 0.711917 -0.700200 4 6 0 0.693223 -0.765910 1.428430 5 6 0 2.024575 -0.717097 -0.696357 6 6 0 1.130469 -1.363093 0.116232 7 6 0 -0.643194 0.688532 -1.003916 8 6 0 -0.641353 -0.691196 -1.001436 9 8 0 -1.701790 -1.166029 -0.198607 10 8 0 -1.704667 1.163115 -0.203142 11 6 0 -2.372868 -0.000503 0.354108 12 1 0 2.596439 -1.246017 -1.452426 13 1 0 2.598575 1.236702 -1.457569 14 1 0 0.960075 -2.436310 0.029345 15 1 0 0.964926 2.437752 0.013617 16 1 0 -0.311932 1.437240 -1.695476 17 1 0 -0.310364 -1.438250 -1.695176 18 1 0 -2.229989 0.003292 1.441996 19 1 0 -3.413311 -0.002383 0.003784 20 1 0 1.390583 -1.133429 2.212057 21 1 0 -0.305218 -1.156042 1.709293 22 1 0 1.390261 1.148249 2.205336 23 1 0 -0.304403 1.166198 1.711260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8998568 1.0918848 1.0151638 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1419106445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003170 0.000240 -0.000501 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.781977107397E-02 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9998 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 0.016977369 0.002505748 0.008981671 2 6 0.000235559 -0.000355148 0.000756708 3 6 -0.000001108 0.000074231 0.000120738 4 6 0.000376029 0.000220941 0.000250312 5 6 0.000325390 0.000311677 -0.000680512 6 6 0.013333035 -0.009035774 0.010648131 7 6 -0.016198182 -0.002634268 -0.009525796 8 6 -0.013546878 0.009337740 -0.010115895 9 8 0.000077812 0.000101263 0.000153581 10 8 0.000209681 0.000475920 0.000096367 11 6 -0.000007493 -0.000301528 -0.000102097 12 1 0.000103141 0.000102399 0.000013466 13 1 -0.000166472 -0.000091957 0.000091804 14 1 -0.000186774 -0.000131044 -0.000147935 15 1 -0.000420816 -0.000255938 0.000194039 16 1 -0.000149317 -0.000082510 -0.000231386 17 1 -0.000127604 0.000004520 0.000051875 18 1 -0.000386672 -0.000064194 0.000321508 19 1 0.000022796 -0.000050270 -0.000051428 20 1 -0.000203840 0.000113888 -0.000221130 21 1 -0.000183296 0.000024335 0.000101676 22 1 -0.000041104 -0.000223009 -0.000115835 23 1 -0.000041256 -0.000047021 -0.000589861 ------------------------------------------------------------------- Cartesian Forces: Max 0.016977369 RMS 0.004638442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019804453 RMS 0.002169236 Search for a local minimum. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -3.48D-05 DEPred=-2.52D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 7.95D-02 DXNew= 2.5561D+00 2.3849D-01 Trust test= 1.38D+00 RLast= 7.95D-02 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00208 0.00332 0.00645 0.01237 0.01508 Eigenvalues --- 0.01586 0.01823 0.01897 0.01965 0.02218 Eigenvalues --- 0.02352 0.02570 0.02930 0.03552 0.03963 Eigenvalues --- 0.04220 0.04731 0.05459 0.05882 0.06867 Eigenvalues --- 0.07339 0.07983 0.08820 0.09455 0.10164 Eigenvalues --- 0.10739 0.11030 0.11210 0.14612 0.14872 Eigenvalues --- 0.15280 0.15653 0.15833 0.17296 0.20158 Eigenvalues --- 0.20805 0.22950 0.23334 0.27729 0.28792 Eigenvalues --- 0.30157 0.31327 0.31759 0.32433 0.32498 Eigenvalues --- 0.32819 0.33004 0.33167 0.33528 0.33922 Eigenvalues --- 0.34426 0.34864 0.35587 0.36068 0.36233 Eigenvalues --- 0.36864 0.38589 0.43288 0.44176 0.49863 Eigenvalues --- 0.609261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.58233974D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15421 0.07254 -0.30426 -0.01306 0.09056 Iteration 1 RMS(Cart)= 0.00363636 RMS(Int)= 0.00003528 Iteration 2 RMS(Cart)= 0.00001834 RMS(Int)= 0.00003292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003292 Iteration 1 RMS(Cart)= 0.00000702 RMS(Int)= 0.00000501 Iteration 2 RMS(Cart)= 0.00000318 RMS(Int)= 0.00000560 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000622 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84495 0.00030 -0.00022 0.00057 0.00030 2.84525 R2 2.59117 -0.00044 -0.00048 -0.00026 -0.00073 2.59044 R3 4.15740 0.01275 0.00000 0.00000 0.00000 4.15740 R4 2.06210 -0.00158 0.00012 -0.00071 -0.00055 2.06156 R5 2.91193 -0.00056 -0.00040 -0.00035 -0.00074 2.91120 R6 2.10050 -0.00015 0.00048 -0.00035 0.00014 2.10064 R7 2.09504 0.00069 -0.00081 0.00000 -0.00088 2.09416 R8 2.70045 -0.00032 0.00063 -0.00036 0.00028 2.70074 R9 2.05178 -0.00020 -0.00023 -0.00035 -0.00059 2.05119 R10 2.84696 -0.00011 0.00034 -0.00038 -0.00004 2.84692 R11 2.10045 -0.00032 -0.00037 -0.00069 -0.00105 2.09939 R12 2.09408 0.00020 0.00009 0.00044 0.00053 2.09461 R13 2.58902 0.00078 0.00048 0.00091 0.00138 2.59040 R14 2.05140 -0.00003 -0.00012 -0.00010 -0.00021 2.05119 R15 4.15739 0.01980 0.00000 0.00000 0.00000 4.15739 R16 2.06004 0.00020 0.00049 0.00020 0.00068 2.06073 R17 2.60732 -0.00013 0.00030 -0.00115 -0.00086 2.60646 R18 2.66792 -0.00020 -0.00007 0.00036 0.00035 2.66828 R19 4.88456 0.00469 -0.00502 -0.00384 -0.00893 4.87564 R20 2.02523 0.00004 0.00004 0.00007 0.00011 2.02533 R21 2.66882 -0.00011 0.00101 -0.00034 0.00069 2.66951 R22 2.02555 -0.00005 0.00007 -0.00023 -0.00016 2.02539 R23 2.74778 -0.00007 0.00012 -0.00058 -0.00045 2.74733 R24 2.74565 0.00013 0.00035 0.00049 0.00088 2.74653 R25 2.07348 0.00062 0.00019 -0.00018 0.00004 2.07352 R26 2.07462 -0.00002 0.00020 -0.00010 0.00011 2.07472 R27 4.28128 0.00099 -0.00027 0.02255 0.02222 4.30350 A1 2.11735 0.00036 -0.00029 -0.00010 -0.00042 2.11693 A2 2.00182 -0.00012 -0.00119 -0.00026 -0.00138 2.00044 A3 2.11107 0.00012 0.00166 0.00140 0.00302 2.11409 A4 1.97450 0.00003 0.00048 0.00038 0.00087 1.97537 A5 1.87527 0.00004 -0.00006 0.00033 0.00031 1.87559 A6 1.92748 -0.00003 0.00000 -0.00166 -0.00174 1.92574 A7 1.91113 0.00014 -0.00023 -0.00047 -0.00073 1.91041 A8 1.93115 -0.00023 -0.00090 0.00011 -0.00074 1.93040 A9 1.83840 0.00007 0.00073 0.00141 0.00216 1.84056 A10 2.06425 -0.00024 -0.00068 0.00002 -0.00064 2.06362 A11 2.12632 0.00019 0.00131 -0.00014 0.00116 2.12748 A12 2.07726 0.00000 -0.00078 -0.00009 -0.00087 2.07639 A13 1.97620 -0.00022 -0.00078 -0.00001 -0.00080 1.97541 A14 1.90989 0.00012 0.00002 0.00039 0.00041 1.91030 A15 1.93082 -0.00001 -0.00023 -0.00002 -0.00024 1.93057 A16 1.87644 0.00019 0.00107 -0.00042 0.00066 1.87710 A17 1.92059 -0.00002 -0.00046 0.00038 -0.00010 1.92050 A18 1.84439 -0.00004 0.00052 -0.00035 0.00017 1.84456 A19 2.06344 -0.00012 -0.00009 0.00030 0.00020 2.06364 A20 2.07771 -0.00008 -0.00080 -0.00046 -0.00125 2.07647 A21 2.12603 0.00017 0.00103 0.00013 0.00117 2.12720 A22 2.11659 0.00016 0.00053 0.00062 0.00116 2.11775 A23 1.99797 -0.00003 -0.00070 0.00063 -0.00007 1.99790 A24 2.11640 -0.00011 0.00023 -0.00026 -0.00002 2.11638 A25 1.91361 0.00045 0.00047 -0.00001 0.00044 1.91404 A26 2.31202 -0.00124 -0.00060 0.00131 0.00073 2.31275 A27 2.34530 -0.00032 0.00117 -0.00054 0.00066 2.34596 A28 1.58779 -0.00041 -0.00302 -0.00048 -0.00342 1.58437 A29 1.94289 0.00005 -0.00074 -0.00015 -0.00091 1.94198 A30 1.14719 0.00123 0.00097 0.00048 0.00143 1.14862 A31 1.91371 -0.00018 -0.00062 0.00050 -0.00012 1.91359 A32 2.34089 0.00014 -0.00013 0.00074 0.00060 2.34150 A33 1.94492 0.00014 -0.00073 -0.00044 -0.00119 1.94373 A34 1.86829 -0.00006 0.00032 0.00001 0.00035 1.86864 A35 1.86931 -0.00045 0.00009 -0.00030 -0.00020 1.86911 A36 1.85867 0.00024 -0.00009 0.00010 -0.00004 1.85863 A37 1.89605 0.00029 -0.00008 0.00031 0.00029 1.89634 A38 1.89096 -0.00014 -0.00022 -0.00046 -0.00069 1.89026 A39 1.89400 -0.00024 -0.00070 0.00082 0.00011 1.89411 A40 1.89108 -0.00006 0.00029 -0.00022 0.00010 1.89119 A41 2.02617 -0.00006 0.00074 -0.00052 0.00021 2.02638 A42 1.00337 0.00405 0.00224 0.00166 0.00393 1.00730 A43 1.80317 0.00106 0.00016 -0.00492 -0.00489 1.79828 A44 2.15613 0.00200 0.00355 -0.00162 0.00183 2.15796 D1 -0.52934 -0.00009 -0.00361 -0.00118 -0.00480 -0.53414 D2 1.58214 0.00013 -0.00363 -0.00131 -0.00495 1.57718 D3 -2.70463 0.00022 -0.00281 -0.00031 -0.00312 -2.70775 D4 2.95311 -0.00125 -0.00450 -0.00470 -0.00917 2.94394 D5 -1.21859 -0.00103 -0.00451 -0.00483 -0.00933 -1.22792 D6 0.77782 -0.00094 -0.00369 -0.00383 -0.00749 0.77033 D7 0.55543 -0.00001 0.00201 -0.00077 0.00121 0.55664 D8 -2.77543 -0.00037 0.00103 -0.00202 -0.00100 -2.77643 D9 -2.94819 0.00118 0.00236 0.00263 0.00496 -2.94323 D10 0.00414 0.00082 0.00138 0.00138 0.00275 0.00689 D11 -1.73220 0.00164 0.00085 0.00036 0.00129 -1.73091 D12 1.74892 0.00043 0.00039 -0.00283 -0.00235 1.74657 D13 -0.00053 -0.00012 0.00311 0.00294 0.00607 0.00555 D14 2.09226 0.00006 0.00397 0.00267 0.00667 2.09893 D15 -2.16575 0.00007 0.00449 0.00246 0.00698 -2.15877 D16 -2.09158 -0.00029 0.00302 0.00260 0.00561 -2.08597 D17 0.00120 -0.00010 0.00389 0.00233 0.00622 0.00742 D18 2.02638 -0.00010 0.00440 0.00212 0.00652 2.03290 D19 2.17277 -0.00032 0.00279 0.00110 0.00385 2.17662 D20 -2.01763 -0.00014 0.00365 0.00084 0.00445 -2.01318 D21 0.00755 -0.00013 0.00416 0.00063 0.00475 0.01230 D22 1.76516 -0.00042 -0.00208 -0.00048 -0.00266 1.76250 D23 -0.43469 -0.00026 -0.00208 0.00018 -0.00197 -0.43666 D24 -2.49840 -0.00035 -0.00178 -0.00012 -0.00196 -2.50037 D25 0.00064 0.00005 -0.00047 0.00027 -0.00019 0.00045 D26 2.95451 -0.00010 0.00051 0.00013 0.00065 2.95517 D27 -2.95713 0.00037 0.00025 0.00149 0.00173 -2.95540 D28 -0.00325 0.00022 0.00123 0.00135 0.00257 -0.00068 D29 0.53068 0.00009 -0.00180 -0.00357 -0.00539 0.52529 D30 -2.94852 0.00015 -0.00156 -0.00052 -0.00209 -2.95061 D31 -1.58111 -0.00005 -0.00208 -0.00376 -0.00586 -1.58697 D32 1.22287 0.00000 -0.00184 -0.00072 -0.00255 1.22032 D33 2.70147 -0.00010 -0.00304 -0.00331 -0.00637 2.69511 D34 -0.77773 -0.00004 -0.00280 -0.00026 -0.00306 -0.78079 D35 -0.55604 -0.00013 0.00023 0.00175 0.00200 -0.55404 D36 2.94598 -0.00021 0.00015 -0.00168 -0.00154 2.94444 D37 2.77874 0.00005 -0.00056 0.00196 0.00141 2.78015 D38 -0.00243 -0.00003 -0.00065 -0.00148 -0.00213 -0.00456 D39 -0.00010 0.00013 0.00084 -0.00132 -0.00050 -0.00060 D40 2.66115 0.00040 -0.00349 0.00071 -0.00280 2.65835 D41 1.92949 -0.00090 -0.00365 -0.00112 -0.00475 1.92474 D42 -1.69244 -0.00063 -0.00797 0.00090 -0.00705 -1.69949 D43 -2.66666 -0.00043 -0.00137 0.00059 -0.00077 -2.66742 D44 -0.00540 -0.00016 -0.00570 0.00262 -0.00307 -0.00847 D45 0.02819 -0.00011 -0.00263 -0.00258 -0.00520 0.02299 D46 -2.35086 0.00133 -0.00059 -0.00380 -0.00437 -2.35522 D47 2.81122 0.00017 -0.00047 -0.00415 -0.00462 2.80659 D48 0.00870 -0.00034 0.00558 -0.00001 0.00560 0.01430 D49 2.07027 -0.00075 0.00288 0.00013 0.00302 2.07330 D50 -2.24017 -0.00071 0.00324 0.00012 0.00341 -2.23676 D51 -0.02799 -0.00009 0.00129 0.00465 0.00596 -0.02203 D52 -2.80523 -0.00032 0.00440 0.00283 0.00724 -2.79798 D53 0.04418 0.00003 -0.00284 -0.00608 -0.00893 0.03525 D54 -1.99273 0.00004 -0.00193 -0.00725 -0.00918 -2.00192 D55 2.07515 0.00002 -0.00266 -0.00651 -0.00917 2.06598 D56 -0.04426 0.00005 0.00334 0.00531 0.00865 -0.03561 D57 1.99402 0.00040 0.00285 0.00614 0.00902 2.00305 D58 -2.07515 0.00012 0.00350 0.00590 0.00943 -2.06572 D59 1.56078 0.00004 -0.00421 -0.00131 -0.00548 1.55530 D60 -0.45334 -0.00027 -0.00369 -0.00203 -0.00565 -0.45898 D61 -2.58714 0.00005 -0.00404 -0.00202 -0.00602 -2.59316 D62 -1.23452 -0.00160 0.00592 0.00244 0.00837 -1.22615 Item Value Threshold Converged? Maximum Force 0.000789 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.016747 0.001800 NO RMS Displacement 0.003639 0.001200 NO Predicted change in Energy=-1.166366D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652547 0.610192 0.127037 2 6 0 0.102181 0.173215 1.458616 3 6 0 1.359003 -0.253351 -0.669402 4 6 0 -0.267498 -1.321712 1.500905 5 6 0 1.020069 -1.641162 -0.629084 6 6 0 0.005664 -2.037116 0.203525 7 6 0 -1.240501 0.349552 -0.963121 8 6 0 -1.566861 -0.989978 -0.923703 9 8 0 -2.700881 -1.178440 -0.102700 10 8 0 -2.149570 1.083662 -0.170409 11 6 0 -3.074142 0.127559 0.415604 12 1 0 1.443818 -2.307728 -1.373604 13 1 0 2.032646 0.101025 -1.443230 14 1 0 -0.416430 -3.040815 0.143581 15 1 0 0.740169 1.690611 0.003987 16 1 0 -0.748074 0.980923 -1.675553 17 1 0 -1.432939 -1.811290 -1.599167 18 1 0 -2.932010 0.127043 1.503619 19 1 0 -4.086076 0.363010 0.060744 20 1 0 0.324929 -1.827051 2.293291 21 1 0 -1.329242 -1.453096 1.790785 22 1 0 0.878209 0.384614 2.225926 23 1 0 -0.768704 0.798392 1.739297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505640 0.000000 3 C 1.370803 2.507991 0.000000 4 C 2.542881 1.540539 2.914984 0.000000 5 C 2.403203 2.914271 1.429168 2.509328 0.000000 6 C 2.726270 2.543646 2.403195 1.506524 1.370779 7 C 2.200002 2.774653 2.684620 3.132297 3.030627 8 C 2.930933 3.132756 3.027865 2.770760 2.683849 9 O 3.807553 3.481643 4.202332 2.917778 3.786378 10 O 2.857360 2.924554 3.787701 3.481567 4.204957 11 C 3.768874 3.343499 4.579859 3.339987 4.580645 12 H 3.375247 3.997066 2.173376 3.487639 1.085441 13 H 2.151665 3.486059 1.085442 3.997845 2.173329 14 H 3.804318 3.511163 3.403390 2.195410 2.149318 15 H 1.090928 2.196693 2.148347 3.511445 3.402916 16 H 2.312685 3.346391 2.641125 3.952589 3.331179 17 H 3.632162 3.955362 3.329651 3.347892 2.643341 18 H 3.870072 3.034877 4.824885 3.032907 4.826376 19 H 4.745528 4.419453 5.528281 4.415189 5.528588 20 H 3.277216 2.178845 3.510469 1.110951 3.009660 21 H 3.309486 2.191848 3.836479 1.108419 3.377928 22 H 2.123003 1.111609 3.003512 2.179415 3.503566 23 H 2.157488 1.108183 3.381587 2.191547 3.841922 6 7 8 9 10 6 C 0.000000 7 C 2.934310 0.000000 8 C 2.199995 1.379277 0.000000 9 O 2.855956 2.282059 1.412644 0.000000 10 O 3.811052 1.411991 2.281882 2.329299 0.000000 11 C 3.770412 2.304865 2.305326 1.453822 1.453402 12 H 2.151476 3.799368 3.317087 4.479845 5.085434 13 H 3.375219 3.317493 3.796926 5.083337 4.480689 14 H 1.090490 3.660392 2.582347 2.957669 4.484827 15 H 3.804637 2.580076 3.656303 4.481480 2.957937 16 H 3.634228 1.071761 2.262773 3.309103 2.059175 17 H 2.317385 2.260713 1.071792 2.060967 3.306910 18 H 3.873469 2.999254 3.000543 2.082779 2.080794 19 H 4.745875 3.024199 3.024261 2.078833 2.079141 20 H 2.124424 4.218103 3.824736 3.913693 4.545901 21 H 2.154634 3.292630 2.763944 2.354170 3.309738 22 H 3.273563 3.828862 4.217586 4.547034 3.924097 23 H 3.316376 2.779769 3.305585 3.321766 2.373847 11 12 13 14 15 11 C 0.000000 12 H 5.435425 0.000000 13 H 5.434634 2.480657 0.000000 14 H 4.144397 2.509937 4.288018 0.000000 15 H 4.142647 4.287143 2.508330 4.872741 0.000000 16 H 3.242184 3.963684 2.925850 4.426467 2.353589 17 H 3.242219 2.927979 3.961255 2.362666 4.422195 18 H 1.097259 5.775326 5.773422 4.267689 4.263630 19 H 1.097895 6.306339 6.306292 5.005915 5.005835 20 H 4.347401 3.863817 4.538211 2.577614 4.217497 21 H 2.726586 4.293438 4.916953 2.463201 4.166293 22 H 4.354816 4.530478 3.856922 4.212578 2.581026 23 H 2.741756 4.922742 4.296785 4.172519 2.466587 16 17 18 19 20 16 H 0.000000 17 H 2.875991 0.000000 18 H 3.950420 3.953685 0.000000 19 H 3.812977 3.810776 1.862643 0.000000 20 H 4.978732 4.271016 3.879397 5.407180 0.000000 21 H 4.275243 3.410400 2.268958 3.727119 1.768795 22 H 4.268714 4.979431 3.886624 5.415959 2.280816 23 H 3.419787 4.289171 2.277312 3.743268 2.897567 21 22 23 21 H 0.000000 22 H 2.905059 0.000000 23 H 2.320787 1.766449 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.129744 1.362747 0.115320 2 6 0 0.694430 0.768187 1.428313 3 6 0 2.024440 0.716052 -0.697334 4 6 0 0.691276 -0.772345 1.425043 5 6 0 2.025642 -0.713115 -0.699266 6 6 0 1.131696 -1.363519 0.111210 7 6 0 -0.642763 0.691477 -1.001653 8 6 0 -0.640844 -0.687798 -1.003006 9 8 0 -1.700337 -1.164883 -0.199621 10 8 0 -1.703400 1.164414 -0.198474 11 6 0 -2.375790 -0.001130 0.350869 12 1 0 2.598665 -1.237388 -1.457530 13 1 0 2.597119 1.243265 -1.453819 14 1 0 0.961015 -2.436604 0.018875 15 1 0 0.957975 2.436134 0.023337 16 1 0 -0.312278 1.442668 -1.690974 17 1 0 -0.312703 -1.433310 -1.699623 18 1 0 -2.241599 0.000022 1.439891 19 1 0 -3.413379 -0.002854 -0.007990 20 1 0 1.384112 -1.145396 2.209277 21 1 0 -0.309676 -1.161116 1.699896 22 1 0 1.394973 1.135394 2.209384 23 1 0 -0.301309 1.159592 1.717059 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9005324 1.0917237 1.0149539 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1437868614 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001957 0.000156 0.000001 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.783370346517E-02 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9998 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 0.016622232 0.002657426 0.009213189 2 6 0.000323224 -0.000262610 0.000703232 3 6 -0.000098297 -0.000223699 -0.000021127 4 6 0.000356058 0.000063852 -0.000028888 5 6 -0.000143748 0.000132171 -0.000004548 6 6 0.013687585 -0.008955948 0.009939445 7 6 -0.016219583 -0.002193329 -0.009451327 8 6 -0.013861311 0.009018090 -0.010074910 9 8 0.000092652 0.000036842 0.000021695 10 8 0.000032880 0.000232333 0.000144026 11 6 0.000198334 -0.000137042 -0.000109990 12 1 0.000002426 -0.000021242 0.000061058 13 1 -0.000043203 0.000035510 0.000027517 14 1 -0.000006017 0.000022112 -0.000125510 15 1 -0.000090770 -0.000161105 0.000133104 16 1 -0.000086085 -0.000139852 -0.000236989 17 1 0.000037345 -0.000051692 0.000057025 18 1 -0.000347414 -0.000048524 0.000232040 19 1 0.000011075 0.000029079 0.000005314 20 1 -0.000077209 -0.000005073 -0.000057248 21 1 -0.000091189 -0.000027964 0.000107242 22 1 -0.000100354 -0.000111853 -0.000163630 23 1 -0.000198630 0.000112519 -0.000370719 ------------------------------------------------------------------- Cartesian Forces: Max 0.016622232 RMS 0.004613216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019834919 RMS 0.002165841 Search for a local minimum. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -1.39D-05 DEPred=-1.17D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.92D-02 DXNew= 2.5561D+00 1.4757D-01 Trust test= 1.19D+00 RLast= 4.92D-02 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00195 0.00358 0.00611 0.01282 0.01380 Eigenvalues --- 0.01534 0.01785 0.01851 0.01935 0.02216 Eigenvalues --- 0.02388 0.02517 0.02970 0.03372 0.03700 Eigenvalues --- 0.04219 0.04738 0.05481 0.05890 0.06913 Eigenvalues --- 0.07394 0.07822 0.08907 0.09454 0.10140 Eigenvalues --- 0.10940 0.11142 0.11331 0.14519 0.15008 Eigenvalues --- 0.15248 0.15670 0.15857 0.17438 0.19953 Eigenvalues --- 0.20810 0.22738 0.23405 0.27933 0.29139 Eigenvalues --- 0.30092 0.31332 0.31896 0.32418 0.32692 Eigenvalues --- 0.32875 0.33020 0.33317 0.33726 0.33919 Eigenvalues --- 0.34301 0.34733 0.35466 0.36033 0.36336 Eigenvalues --- 0.36857 0.38561 0.42736 0.45055 0.49245 Eigenvalues --- 0.623311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.23514123D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42837 -0.29165 -0.33090 0.18605 0.00812 Iteration 1 RMS(Cart)= 0.00217668 RMS(Int)= 0.00000828 Iteration 2 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000667 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000667 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84525 0.00023 0.00052 0.00038 0.00090 2.84615 R2 2.59044 -0.00020 0.00032 -0.00050 -0.00018 2.59026 R3 4.15740 0.01272 0.00000 0.00000 0.00000 4.15740 R4 2.06156 -0.00149 -0.00029 -0.00040 -0.00069 2.06087 R5 2.91120 -0.00026 -0.00030 -0.00021 -0.00050 2.91070 R6 2.10064 -0.00020 -0.00018 -0.00040 -0.00058 2.10005 R7 2.09416 0.00090 -0.00016 0.00040 0.00023 2.09439 R8 2.70074 -0.00027 -0.00003 -0.00007 -0.00010 2.70064 R9 2.05119 -0.00003 -0.00032 0.00001 -0.00031 2.05088 R10 2.84692 -0.00012 -0.00001 -0.00012 -0.00013 2.84679 R11 2.09939 -0.00008 -0.00066 0.00002 -0.00064 2.09875 R12 2.09461 0.00012 0.00047 0.00012 0.00059 2.09520 R13 2.59040 -0.00013 0.00048 -0.00056 -0.00009 2.59031 R14 2.05119 -0.00003 -0.00015 -0.00002 -0.00017 2.05102 R15 4.15739 0.01983 0.00000 0.00000 0.00000 4.15739 R16 2.06073 -0.00001 0.00039 -0.00002 0.00037 2.06110 R17 2.60646 0.00021 -0.00023 0.00092 0.00068 2.60714 R18 2.66828 -0.00024 0.00035 0.00040 0.00076 2.66903 R19 4.87564 0.00478 -0.00355 -0.00033 -0.00387 4.87176 R20 2.02533 0.00004 0.00012 0.00005 0.00017 2.02550 R21 2.66951 -0.00020 0.00029 -0.00003 0.00026 2.66977 R22 2.02539 0.00001 -0.00016 0.00015 -0.00001 2.02539 R23 2.74733 0.00004 -0.00034 0.00010 -0.00025 2.74708 R24 2.74653 -0.00006 0.00076 -0.00002 0.00075 2.74728 R25 2.07352 0.00057 0.00030 -0.00020 0.00011 2.07363 R26 2.07472 -0.00001 -0.00004 0.00014 0.00010 2.07482 R27 4.30350 0.00093 -0.00072 0.01594 0.01521 4.31871 A1 2.11693 0.00028 -0.00024 -0.00021 -0.00044 2.11649 A2 2.00044 -0.00001 -0.00086 -0.00029 -0.00116 1.99928 A3 2.11409 0.00009 0.00164 0.00037 0.00201 2.11610 A4 1.97537 -0.00017 0.00041 -0.00025 0.00017 1.97554 A5 1.87559 0.00008 0.00047 -0.00008 0.00040 1.87599 A6 1.92574 -0.00001 -0.00210 -0.00090 -0.00303 1.92271 A7 1.91041 0.00018 -0.00037 0.00004 -0.00034 1.91007 A8 1.93040 -0.00004 0.00002 0.00047 0.00050 1.93090 A9 1.84056 -0.00002 0.00170 0.00077 0.00248 1.84304 A10 2.06362 -0.00022 -0.00021 -0.00014 -0.00035 2.06327 A11 2.12748 0.00010 0.00061 -0.00027 0.00034 2.12783 A12 2.07639 0.00007 -0.00045 0.00028 -0.00017 2.07622 A13 1.97541 -0.00010 -0.00057 -0.00009 -0.00064 1.97477 A14 1.91030 0.00011 0.00050 0.00017 0.00067 1.91096 A15 1.93057 -0.00002 -0.00009 -0.00002 -0.00011 1.93046 A16 1.87710 0.00013 0.00027 0.00015 0.00042 1.87752 A17 1.92050 -0.00006 0.00001 0.00014 0.00014 1.92063 A18 1.84456 -0.00005 -0.00008 -0.00036 -0.00044 1.84412 A19 2.06364 0.00000 -0.00014 -0.00004 -0.00017 2.06346 A20 2.07647 0.00003 -0.00052 0.00036 -0.00017 2.07630 A21 2.12720 -0.00006 0.00064 -0.00014 0.00050 2.12771 A22 2.11775 0.00017 0.00037 -0.00036 0.00002 2.11777 A23 1.99790 0.00000 0.00028 0.00035 0.00063 1.99852 A24 2.11638 -0.00018 -0.00019 -0.00031 -0.00051 2.11587 A25 1.91404 0.00038 0.00003 0.00003 0.00007 1.91411 A26 2.31275 -0.00123 0.00024 0.00100 0.00122 2.31397 A27 2.34596 -0.00034 -0.00009 -0.00067 -0.00076 2.34520 A28 1.58437 -0.00035 -0.00270 -0.00032 -0.00302 1.58135 A29 1.94198 0.00015 -0.00007 0.00029 0.00023 1.94221 A30 1.14862 0.00120 0.00235 0.00010 0.00245 1.15107 A31 1.91359 -0.00022 0.00012 -0.00023 -0.00010 1.91349 A32 2.34150 0.00011 0.00067 0.00036 0.00104 2.34254 A33 1.94373 0.00021 -0.00047 -0.00011 -0.00058 1.94314 A34 1.86864 -0.00007 0.00010 0.00017 0.00027 1.86891 A35 1.86911 -0.00038 -0.00020 -0.00011 -0.00030 1.86881 A36 1.85863 0.00029 0.00003 0.00029 0.00033 1.85896 A37 1.89634 0.00024 -0.00015 0.00007 -0.00007 1.89627 A38 1.89026 -0.00009 -0.00036 0.00036 -0.00001 1.89026 A39 1.89411 -0.00021 -0.00001 0.00071 0.00069 1.89481 A40 1.89119 -0.00010 0.00015 -0.00066 -0.00050 1.89068 A41 2.02638 -0.00009 0.00032 -0.00070 -0.00038 2.02600 A42 1.00730 0.00400 0.00155 0.00013 0.00168 1.00897 A43 1.79828 0.00109 -0.00098 -0.00526 -0.00625 1.79203 A44 2.15796 0.00199 0.00348 -0.00197 0.00152 2.15948 D1 -0.53414 0.00002 -0.00064 -0.00025 -0.00089 -0.53503 D2 1.57718 0.00019 -0.00053 -0.00041 -0.00093 1.57625 D3 -2.70775 0.00020 0.00066 0.00000 0.00066 -2.70709 D4 2.94394 -0.00110 -0.00265 0.00008 -0.00258 2.94137 D5 -1.22792 -0.00093 -0.00254 -0.00008 -0.00262 -1.23053 D6 0.77033 -0.00092 -0.00135 0.00033 -0.00102 0.76931 D7 0.55664 -0.00002 -0.00008 0.00115 0.00107 0.55771 D8 -2.77643 -0.00033 -0.00042 0.00041 -0.00001 -2.77644 D9 -2.94323 0.00115 0.00154 0.00066 0.00222 -2.94101 D10 0.00689 0.00085 0.00121 -0.00008 0.00114 0.00803 D11 -1.73091 0.00159 -0.00016 0.00023 0.00009 -1.73082 D12 1.74657 0.00043 -0.00177 0.00068 -0.00107 1.74550 D13 0.00555 -0.00013 0.00059 -0.00113 -0.00053 0.00501 D14 2.09893 0.00005 0.00092 -0.00088 0.00005 2.09898 D15 -2.15877 0.00004 0.00108 -0.00123 -0.00015 -2.15892 D16 -2.08597 -0.00025 -0.00001 -0.00090 -0.00092 -2.08688 D17 0.00742 -0.00007 0.00032 -0.00065 -0.00033 0.00708 D18 2.03290 -0.00008 0.00047 -0.00100 -0.00054 2.03236 D19 2.17662 -0.00030 -0.00187 -0.00214 -0.00401 2.17261 D20 -2.01318 -0.00012 -0.00154 -0.00188 -0.00343 -2.01661 D21 0.01230 -0.00013 -0.00138 -0.00224 -0.00363 0.00867 D22 1.76250 -0.00049 -0.00035 0.00141 0.00105 1.76355 D23 -0.43666 -0.00023 0.00066 0.00204 0.00268 -0.43398 D24 -2.50037 -0.00041 0.00011 0.00130 0.00139 -2.49897 D25 0.00045 0.00009 0.00051 -0.00044 0.00007 0.00052 D26 2.95517 -0.00010 0.00046 0.00062 0.00108 2.95624 D27 -2.95540 0.00038 0.00071 0.00034 0.00106 -2.95434 D28 -0.00068 0.00020 0.00066 0.00140 0.00206 0.00138 D29 0.52529 0.00017 0.00009 0.00187 0.00196 0.52725 D30 -2.95061 0.00011 0.00147 0.00083 0.00230 -2.94831 D31 -1.58697 0.00000 -0.00037 0.00161 0.00123 -1.58574 D32 1.22032 -0.00005 0.00100 0.00057 0.00157 1.22189 D33 2.69511 0.00002 -0.00044 0.00188 0.00144 2.69655 D34 -0.78079 -0.00003 0.00094 0.00085 0.00178 -0.77901 D35 -0.55404 -0.00018 -0.00077 -0.00113 -0.00190 -0.55594 D36 2.94444 -0.00016 -0.00234 -0.00015 -0.00249 2.94195 D37 2.78015 0.00000 -0.00058 -0.00228 -0.00286 2.77729 D38 -0.00456 0.00002 -0.00215 -0.00130 -0.00345 -0.00800 D39 -0.00060 0.00016 -0.00093 0.00224 0.00131 0.00071 D40 2.65835 0.00046 -0.00019 0.00222 0.00203 2.66039 D41 1.92474 -0.00084 -0.00488 0.00251 -0.00237 1.92237 D42 -1.69949 -0.00053 -0.00413 0.00248 -0.00165 -1.70114 D43 -2.66742 -0.00046 -0.00062 0.00308 0.00246 -2.66496 D44 -0.00847 -0.00015 0.00012 0.00305 0.00318 -0.00529 D45 0.02299 -0.00012 -0.00112 -0.00408 -0.00520 0.01780 D46 -2.35522 0.00131 0.00004 -0.00505 -0.00501 -2.36023 D47 2.80659 0.00019 -0.00138 -0.00497 -0.00634 2.80025 D48 0.01430 -0.00038 0.00514 -0.00289 0.00225 0.01655 D49 2.07330 -0.00080 0.00248 -0.00268 -0.00020 2.07310 D50 -2.23676 -0.00068 0.00330 -0.00222 0.00107 -2.23568 D51 -0.02203 -0.00013 0.00258 0.00053 0.00311 -0.01892 D52 -2.79798 -0.00037 0.00171 0.00039 0.00211 -2.79588 D53 0.03525 0.00007 -0.00318 -0.00296 -0.00614 0.02911 D54 -2.00192 0.00004 -0.00310 -0.00398 -0.00708 -2.00900 D55 2.06598 0.00006 -0.00316 -0.00340 -0.00656 2.05942 D56 -0.03561 0.00003 0.00264 0.00428 0.00692 -0.02870 D57 2.00305 0.00036 0.00247 0.00487 0.00735 2.01039 D58 -2.06572 0.00004 0.00297 0.00403 0.00700 -2.05872 D59 1.55530 0.00011 -0.00313 0.00312 0.00000 1.55530 D60 -0.45898 -0.00025 -0.00308 0.00235 -0.00072 -0.45970 D61 -2.59316 0.00011 -0.00350 0.00315 -0.00034 -2.59349 D62 -1.22615 -0.00147 0.00231 -0.00373 -0.00143 -1.22758 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.013185 0.001800 NO RMS Displacement 0.002177 0.001200 NO Predicted change in Energy=-5.596329D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.652956 0.610258 0.127178 2 6 0 0.104042 0.172720 1.459709 3 6 0 1.359220 -0.253102 -0.669461 4 6 0 -0.265589 -1.321940 1.502226 5 6 0 1.019932 -1.640768 -0.628986 6 6 0 0.005542 -2.036143 0.203839 7 6 0 -1.240100 0.349338 -0.962896 8 6 0 -1.567376 -0.990359 -0.924098 9 8 0 -2.700612 -1.178590 -0.101729 10 8 0 -2.146872 1.083505 -0.166897 11 6 0 -3.075097 0.127651 0.414716 12 1 0 1.444195 -2.307480 -1.372950 13 1 0 2.031980 0.100976 -1.443964 14 1 0 -0.418249 -3.039236 0.142191 15 1 0 0.737560 1.690606 0.004619 16 1 0 -0.749668 0.980737 -1.676812 17 1 0 -1.434848 -1.812024 -1.599400 18 1 0 -2.938988 0.126662 1.503558 19 1 0 -4.085013 0.364198 0.054704 20 1 0 0.327260 -1.827906 2.293419 21 1 0 -1.327247 -1.453239 1.793660 22 1 0 0.880535 0.383624 2.226239 23 1 0 -0.767256 0.798569 1.738081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506116 0.000000 3 C 1.370705 2.508020 0.000000 4 C 2.543201 1.540274 2.915243 0.000000 5 C 2.402826 2.913802 1.429116 2.509238 0.000000 6 C 2.725520 2.542831 2.402984 1.506454 1.370732 7 C 2.200000 2.776135 2.684307 3.133635 3.029812 8 C 2.932070 3.135112 3.028755 2.773381 2.684080 9 O 3.807729 3.482845 4.202510 2.919342 3.786034 10 O 2.854730 2.922668 3.785733 3.480138 4.202836 11 C 3.770142 3.346784 4.580784 3.343251 4.581034 12 H 3.374854 3.996419 2.173151 3.487304 1.085351 13 H 2.151641 3.486174 1.085280 3.997943 2.173041 14 H 3.803487 3.510741 3.403046 2.195929 2.149137 15 H 1.090564 2.196044 2.149150 3.510636 3.402829 16 H 2.314949 3.349549 2.642825 3.955115 3.331923 17 H 3.634206 3.957972 3.331943 3.350736 2.645180 18 H 3.876899 3.043694 4.831234 3.040643 4.831624 19 H 4.744908 4.422542 5.526766 4.418866 5.527004 20 H 3.277701 2.178854 3.510499 1.110612 3.009197 21 H 3.310043 2.191769 3.837238 1.108734 3.378406 22 H 2.123490 1.111301 3.003271 2.178702 3.502842 23 H 2.155800 1.108304 3.379966 2.191771 3.840236 6 7 8 9 10 6 C 0.000000 7 C 2.933158 0.000000 8 C 2.199995 1.379639 0.000000 9 O 2.855178 2.282382 1.412779 0.000000 10 O 3.808219 1.412392 2.282560 2.329795 0.000000 11 C 3.770518 2.305249 2.305556 1.453691 1.453799 12 H 2.151653 3.798982 3.317505 4.479936 5.084201 13 H 3.374757 3.316567 3.796925 5.082943 4.478734 14 H 1.090685 3.657744 2.579799 2.954773 4.481145 15 H 3.803183 2.578026 3.655519 4.479355 2.952615 16 H 3.634386 1.071851 2.262841 3.309043 2.059753 17 H 2.318755 2.261537 1.071788 2.060683 3.308040 18 H 3.877789 3.003198 3.003759 2.082655 2.081685 19 H 4.745157 3.021467 3.021816 2.078757 2.079158 20 H 2.124432 4.219075 3.826689 3.914889 4.544315 21 H 2.154909 3.294765 2.767332 2.356706 3.309174 22 H 3.272764 3.829993 4.219564 4.548028 3.922005 23 H 3.314620 2.778609 3.305700 3.321434 2.369276 11 12 13 14 15 11 C 0.000000 12 H 5.435955 0.000000 13 H 5.434853 2.480161 0.000000 14 H 4.142738 2.509944 4.287242 0.000000 15 H 4.140937 4.287391 2.510147 4.870957 0.000000 16 H 3.241892 3.964561 2.926732 4.424794 2.354351 17 H 3.241823 2.930127 3.962654 2.360649 4.422742 18 H 1.097317 5.780280 5.779192 4.269702 4.267287 19 H 1.097949 6.304617 6.303403 5.003616 5.001907 20 H 4.350835 3.862615 4.538137 2.578931 4.217449 21 H 2.730509 4.293954 4.917540 2.463537 4.165075 22 H 4.358229 4.529229 3.856955 4.212608 2.581519 23 H 2.743639 4.921034 4.295087 4.171021 2.462741 16 17 18 19 20 16 H 0.000000 17 H 2.876627 0.000000 18 H 3.954405 3.955918 0.000000 19 H 3.808253 3.807279 1.862518 0.000000 20 H 4.981063 4.273092 3.887492 5.411591 0.000000 21 H 4.278085 3.413672 2.275512 3.732602 1.768482 22 H 4.271757 4.981705 3.895773 5.419650 2.280678 23 H 3.419794 4.289482 2.285361 3.745657 2.899093 21 22 23 21 H 0.000000 22 H 2.904391 0.000000 23 H 2.321059 1.767963 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.130318 1.362478 0.112840 2 6 0 0.696566 0.769697 1.427699 3 6 0 2.024329 0.714406 -0.699306 4 6 0 0.692723 -0.770572 1.426795 5 6 0 2.024528 -0.714709 -0.699105 6 6 0 1.130349 -1.363042 0.112692 7 6 0 -0.642662 0.690161 -1.002747 8 6 0 -0.642193 -0.689478 -1.002827 9 8 0 -1.701020 -1.164618 -0.197176 10 8 0 -1.700715 1.165177 -0.196686 11 6 0 -2.377087 0.000186 0.349983 12 1 0 2.597693 -1.240315 -1.456210 13 1 0 2.596290 1.239845 -1.457335 14 1 0 0.957395 -2.435946 0.020175 15 1 0 0.956081 2.435012 0.019867 16 1 0 -0.313938 1.439849 -1.694681 17 1 0 -0.315797 -1.436775 -1.698343 18 1 0 -2.248402 0.000874 1.439728 19 1 0 -3.413036 0.000107 -0.013751 20 1 0 1.386129 -1.143314 2.210192 21 1 0 -0.308281 -1.158466 1.703957 22 1 0 1.398009 1.137331 2.207323 23 1 0 -0.299493 1.162556 1.713822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9001457 1.0915967 1.0150097 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1280051642 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000633 -0.000207 0.000246 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.784144671081E-02 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9998 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 0.016394772 0.002502864 0.009437598 2 6 0.000233055 -0.000070282 0.000314197 3 6 -0.000105417 -0.000249236 -0.000095204 4 6 -0.000021108 0.000059027 -0.000198192 5 6 0.000035393 0.000199141 0.000008008 6 6 0.013468511 -0.009233666 0.009844561 7 6 -0.016390061 -0.002398276 -0.009262714 8 6 -0.013773890 0.009387638 -0.009807786 9 8 0.000168172 0.000067154 -0.000048378 10 8 -0.000023919 -0.000143418 0.000010963 11 6 0.000326995 -0.000001313 -0.000107021 12 1 -0.000052599 -0.000054858 0.000001279 13 1 0.000021604 0.000084752 -0.000017242 14 1 0.000070807 0.000068306 -0.000013740 15 1 0.000074877 -0.000035909 0.000040821 16 1 -0.000045230 -0.000180745 -0.000130386 17 1 0.000098310 0.000011285 0.000037568 18 1 -0.000264724 -0.000003329 0.000132630 19 1 -0.000008151 0.000019171 0.000027634 20 1 0.000032298 -0.000057779 0.000023951 21 1 0.000019083 -0.000003459 0.000031018 22 1 -0.000094133 0.000005053 -0.000096353 23 1 -0.000164644 0.000027881 -0.000133211 ------------------------------------------------------------------- Cartesian Forces: Max 0.016394772 RMS 0.004604150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019686899 RMS 0.002145926 Search for a local minimum. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -7.74D-06 DEPred=-5.60D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-02 DXNew= 2.5561D+00 8.9959D-02 Trust test= 1.38D+00 RLast= 3.00D-02 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00185 0.00355 0.00601 0.01081 0.01294 Eigenvalues --- 0.01604 0.01743 0.01924 0.02012 0.02222 Eigenvalues --- 0.02403 0.02639 0.02995 0.03101 0.03757 Eigenvalues --- 0.04228 0.04803 0.05453 0.05882 0.06886 Eigenvalues --- 0.07254 0.07661 0.08859 0.09444 0.10119 Eigenvalues --- 0.10523 0.11006 0.11214 0.14566 0.14929 Eigenvalues --- 0.15293 0.15668 0.15986 0.17410 0.20180 Eigenvalues --- 0.20831 0.22690 0.23378 0.27820 0.28938 Eigenvalues --- 0.30283 0.31583 0.32231 0.32312 0.32652 Eigenvalues --- 0.32933 0.33165 0.33539 0.33571 0.33922 Eigenvalues --- 0.34496 0.34670 0.35537 0.36055 0.36834 Eigenvalues --- 0.38452 0.39470 0.43330 0.45574 0.50612 Eigenvalues --- 0.627521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.06536959D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14352 0.16333 -0.39468 -0.02638 0.11421 Iteration 1 RMS(Cart)= 0.00129725 RMS(Int)= 0.00000494 Iteration 2 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000431 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000431 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84615 0.00006 0.00055 0.00005 0.00060 2.84675 R2 2.59026 -0.00003 -0.00007 0.00029 0.00022 2.59048 R3 4.15740 0.01258 0.00000 0.00000 0.00000 4.15740 R4 2.06087 -0.00134 -0.00035 -0.00022 -0.00058 2.06029 R5 2.91070 -0.00004 -0.00036 -0.00001 -0.00037 2.91032 R6 2.10005 -0.00013 -0.00041 -0.00019 -0.00060 2.09945 R7 2.09439 0.00086 0.00026 0.00022 0.00048 2.09487 R8 2.70064 -0.00017 -0.00029 0.00002 -0.00027 2.70036 R9 2.05088 0.00005 -0.00019 0.00019 0.00000 2.05088 R10 2.84679 -0.00008 -0.00017 0.00000 -0.00017 2.84661 R11 2.09875 0.00006 -0.00039 0.00027 -0.00012 2.09864 R12 2.09520 -0.00001 0.00033 -0.00014 0.00020 2.09540 R13 2.59031 0.00002 0.00046 -0.00008 0.00038 2.59069 R14 2.05102 0.00001 -0.00007 0.00005 -0.00002 2.05100 R15 4.15739 0.01969 0.00000 0.00000 0.00000 4.15739 R16 2.06110 -0.00009 0.00016 -0.00022 -0.00007 2.06103 R17 2.60714 -0.00026 -0.00016 -0.00052 -0.00069 2.60645 R18 2.66903 -0.00046 0.00030 -0.00012 0.00018 2.66922 R19 4.87176 0.00480 -0.00087 -0.00017 -0.00104 4.87073 R20 2.02550 -0.00004 0.00006 -0.00010 -0.00004 2.02547 R21 2.66977 -0.00031 -0.00010 -0.00018 -0.00029 2.66948 R22 2.02539 -0.00002 -0.00009 0.00005 -0.00004 2.02535 R23 2.74708 -0.00006 -0.00028 -0.00007 -0.00035 2.74673 R24 2.74728 -0.00027 0.00041 -0.00017 0.00025 2.74753 R25 2.07363 0.00045 0.00022 -0.00008 0.00014 2.07377 R26 2.07482 0.00000 -0.00009 0.00019 0.00009 2.07492 R27 4.31871 0.00082 -0.00266 0.00938 0.00672 4.32543 A1 2.11649 0.00033 0.00003 0.00013 0.00017 2.11667 A2 1.99928 0.00002 -0.00046 0.00014 -0.00033 1.99895 A3 2.11610 0.00000 0.00079 -0.00005 0.00073 2.11683 A4 1.97554 -0.00026 0.00021 -0.00016 0.00006 1.97561 A5 1.87599 0.00008 0.00044 0.00002 0.00046 1.87645 A6 1.92271 0.00009 -0.00181 -0.00027 -0.00209 1.92062 A7 1.91007 0.00023 -0.00016 0.00043 0.00027 1.91033 A8 1.93090 0.00000 0.00013 0.00006 0.00019 1.93109 A9 1.84304 -0.00014 0.00128 -0.00006 0.00123 1.84427 A10 2.06327 -0.00017 0.00000 0.00009 0.00009 2.06337 A11 2.12783 0.00006 -0.00010 -0.00024 -0.00034 2.12749 A12 2.07622 0.00007 -0.00001 0.00032 0.00031 2.07653 A13 1.97477 0.00005 -0.00014 0.00034 0.00021 1.97498 A14 1.91096 0.00003 0.00038 -0.00009 0.00029 1.91125 A15 1.93046 -0.00004 -0.00007 -0.00019 -0.00026 1.93020 A16 1.87752 0.00005 -0.00012 -0.00005 -0.00018 1.87735 A17 1.92063 -0.00010 0.00021 0.00002 0.00023 1.92086 A18 1.84412 -0.00001 -0.00026 -0.00006 -0.00032 1.84380 A19 2.06346 -0.00001 0.00005 0.00007 0.00012 2.06358 A20 2.07630 0.00008 -0.00011 0.00030 0.00018 2.07648 A21 2.12771 -0.00010 0.00014 -0.00043 -0.00029 2.12741 A22 2.11777 0.00006 0.00014 -0.00007 0.00007 2.11784 A23 1.99852 0.00000 0.00047 0.00003 0.00050 1.99902 A24 2.11587 -0.00007 -0.00024 -0.00014 -0.00038 2.11549 A25 1.91411 0.00033 -0.00005 -0.00011 -0.00015 1.91396 A26 2.31397 -0.00128 0.00042 0.00019 0.00061 2.31458 A27 2.34520 -0.00031 -0.00075 -0.00079 -0.00154 2.34366 A28 1.58135 -0.00022 -0.00132 0.00027 -0.00106 1.58030 A29 1.94221 0.00018 0.00018 0.00071 0.00090 1.94311 A30 1.15107 0.00113 0.00209 0.00028 0.00237 1.15344 A31 1.91349 -0.00009 0.00015 0.00025 0.00040 1.91390 A32 2.34254 -0.00003 0.00040 0.00004 0.00043 2.34297 A33 1.94314 0.00021 -0.00021 0.00059 0.00038 1.94353 A34 1.86891 -0.00017 0.00004 -0.00010 -0.00004 1.86886 A35 1.86881 -0.00030 -0.00022 0.00012 -0.00009 1.86872 A36 1.85896 0.00022 0.00005 -0.00006 0.00000 1.85896 A37 1.89627 0.00018 0.00004 0.00028 0.00031 1.89658 A38 1.89026 -0.00005 -0.00012 0.00004 -0.00008 1.89018 A39 1.89481 -0.00015 0.00018 0.00062 0.00080 1.89560 A40 1.89068 -0.00008 -0.00011 -0.00012 -0.00023 1.89045 A41 2.02600 -0.00008 -0.00004 -0.00072 -0.00076 2.02525 A42 1.00897 0.00394 0.00036 0.00007 0.00042 1.00939 A43 1.79203 0.00108 -0.00099 -0.00338 -0.00436 1.78767 A44 2.15948 0.00198 0.00193 0.00002 0.00196 2.16144 D1 -0.53503 0.00004 0.00091 0.00015 0.00107 -0.53397 D2 1.57625 0.00023 0.00115 0.00060 0.00176 1.57800 D3 -2.70709 0.00016 0.00199 0.00040 0.00239 -2.70471 D4 2.94137 -0.00106 -0.00035 -0.00054 -0.00089 2.94048 D5 -1.23053 -0.00087 -0.00011 -0.00009 -0.00020 -1.23073 D6 0.76931 -0.00094 0.00072 -0.00029 0.00043 0.76974 D7 0.55771 -0.00006 -0.00033 -0.00101 -0.00133 0.55638 D8 -2.77644 -0.00031 -0.00099 0.00011 -0.00088 -2.77731 D9 -2.94101 0.00113 0.00077 -0.00023 0.00054 -2.94047 D10 0.00803 0.00087 0.00011 0.00089 0.00100 0.00903 D11 -1.73082 0.00167 -0.00025 0.00059 0.00034 -1.73048 D12 1.74550 0.00050 -0.00136 -0.00014 -0.00149 1.74401 D13 0.00501 -0.00011 -0.00087 0.00064 -0.00024 0.00478 D14 2.09898 0.00001 -0.00085 0.00073 -0.00012 2.09886 D15 -2.15892 0.00001 -0.00098 0.00049 -0.00049 -2.15941 D16 -2.08688 -0.00021 -0.00146 0.00042 -0.00105 -2.08793 D17 0.00708 -0.00008 -0.00145 0.00051 -0.00093 0.00615 D18 2.03236 -0.00009 -0.00158 0.00028 -0.00130 2.03106 D19 2.17261 -0.00018 -0.00300 0.00020 -0.00280 2.16981 D20 -2.01661 -0.00005 -0.00298 0.00030 -0.00269 -2.01929 D21 0.00867 -0.00006 -0.00311 0.00006 -0.00306 0.00562 D22 1.76355 -0.00047 0.00118 0.00060 0.00178 1.76534 D23 -0.43398 -0.00021 0.00214 0.00096 0.00309 -0.43089 D24 -2.49897 -0.00041 0.00152 0.00046 0.00197 -2.49700 D25 0.00052 0.00015 -0.00047 0.00107 0.00060 0.00112 D26 2.95624 -0.00005 0.00000 0.00063 0.00062 2.95687 D27 -2.95434 0.00040 0.00018 0.00005 0.00023 -2.95411 D28 0.00138 0.00019 0.00065 -0.00040 0.00025 0.00163 D29 0.52725 0.00010 0.00028 -0.00067 -0.00040 0.52685 D30 -2.94831 0.00006 0.00141 -0.00128 0.00014 -2.94818 D31 -1.58574 -0.00001 -0.00003 -0.00074 -0.00077 -1.58651 D32 1.22189 -0.00005 0.00111 -0.00135 -0.00023 1.22165 D33 2.69655 0.00001 0.00024 -0.00065 -0.00041 2.69614 D34 -0.77901 -0.00003 0.00138 -0.00125 0.00013 -0.77888 D35 -0.55594 -0.00011 0.00036 -0.00014 0.00022 -0.55572 D36 2.94195 -0.00009 -0.00099 0.00047 -0.00053 2.94142 D37 2.77729 0.00008 -0.00009 0.00023 0.00014 2.77743 D38 -0.00800 0.00010 -0.00145 0.00084 -0.00060 -0.00861 D39 0.00071 0.00018 -0.00082 0.00022 -0.00060 0.00011 D40 2.66039 0.00047 0.00005 0.00277 0.00282 2.66321 D41 1.92237 -0.00071 -0.00259 0.00064 -0.00195 1.92042 D42 -1.70114 -0.00042 -0.00172 0.00319 0.00147 -1.69967 D43 -2.66496 -0.00048 0.00074 0.00050 0.00124 -2.66372 D44 -0.00529 -0.00019 0.00161 0.00305 0.00466 -0.00063 D45 0.01780 -0.00013 -0.00001 -0.00195 -0.00195 0.01585 D46 -2.36023 0.00131 0.00024 -0.00226 -0.00202 -2.36225 D47 2.80025 0.00022 -0.00145 -0.00255 -0.00399 2.79626 D48 0.01655 -0.00040 0.00211 -0.00093 0.00118 0.01773 D49 2.07310 -0.00079 0.00088 -0.00071 0.00017 2.07326 D50 -2.23568 -0.00068 0.00135 -0.00010 0.00124 -2.23444 D51 -0.01892 -0.00015 0.00129 0.00160 0.00289 -0.01603 D52 -2.79588 -0.00032 0.00047 -0.00018 0.00029 -2.79559 D53 0.02911 0.00008 -0.00125 -0.00273 -0.00399 0.02513 D54 -2.00900 0.00005 -0.00151 -0.00356 -0.00508 -2.01408 D55 2.05942 0.00007 -0.00142 -0.00288 -0.00429 2.05513 D56 -0.02870 0.00003 0.00078 0.00286 0.00364 -0.02506 D57 2.01039 0.00028 0.00095 0.00346 0.00441 2.01480 D58 -2.05872 0.00001 0.00095 0.00289 0.00384 -2.05488 D59 1.55530 0.00003 -0.00068 -0.00027 -0.00095 1.55435 D60 -0.45970 -0.00024 -0.00086 -0.00068 -0.00155 -0.46125 D61 -2.59349 0.00005 -0.00083 -0.00051 -0.00134 -2.59483 D62 -1.22758 -0.00138 -0.00128 0.00047 -0.00082 -1.22840 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.008076 0.001800 NO RMS Displacement 0.001298 0.001200 NO Predicted change in Energy=-2.662591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653634 0.610399 0.127686 2 6 0 0.104736 0.172311 1.460402 3 6 0 1.358796 -0.252958 -0.670129 4 6 0 -0.264933 -1.322148 1.502505 5 6 0 1.019506 -1.640473 -0.629600 6 6 0 0.005565 -2.036127 0.203970 7 6 0 -1.239440 0.349218 -0.962292 8 6 0 -1.567309 -0.989966 -0.923680 9 8 0 -2.699424 -1.178493 -0.100099 10 8 0 -2.145403 1.083486 -0.165296 11 6 0 -3.075266 0.127896 0.414456 12 1 0 1.443123 -2.307256 -1.373854 13 1 0 2.030822 0.101545 -1.445075 14 1 0 -0.418281 -3.039125 0.141772 15 1 0 0.737297 1.690559 0.005545 16 1 0 -0.750265 0.979562 -1.677969 17 1 0 -1.434007 -1.812201 -1.598106 18 1 0 -2.943261 0.127555 1.503880 19 1 0 -4.084134 0.364282 0.051262 20 1 0 0.327902 -1.828664 2.293271 21 1 0 -1.326554 -1.453221 1.794571 22 1 0 0.880511 0.383324 2.227167 23 1 0 -0.767308 0.798551 1.736557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506434 0.000000 3 C 1.370821 2.508523 0.000000 4 C 2.543350 1.540077 2.915477 0.000000 5 C 2.402868 2.913950 1.428971 2.509380 0.000000 6 C 2.725787 2.542766 2.403118 1.506363 1.370933 7 C 2.199999 2.776248 2.683059 3.133425 3.028596 8 C 2.932426 3.135358 3.028128 2.773608 2.683516 9 O 3.807232 3.481831 4.201274 2.918171 3.784738 10 O 2.853815 2.921688 3.784224 3.479196 4.201450 11 C 3.770907 3.347893 4.580642 3.344316 4.580867 12 H 3.375000 3.996566 2.173126 3.487310 1.085340 13 H 2.151548 3.486633 1.085279 3.998202 2.173105 14 H 3.803712 3.510790 3.402927 2.196159 2.149064 15 H 1.090259 2.195864 2.149432 3.510236 3.402768 16 H 2.316809 3.351426 2.642534 3.955861 3.331029 17 H 3.633950 3.957334 3.330485 3.349727 2.643336 18 H 3.881327 3.048636 4.835163 3.045502 4.835410 19 H 4.744771 4.423704 5.525113 4.420005 5.525374 20 H 3.277939 2.178846 3.511030 1.110550 3.009469 21 H 3.310313 2.191486 3.837510 1.108838 3.378708 22 H 2.123878 1.110982 3.004653 2.178488 3.503740 23 H 2.154749 1.108557 3.379072 2.191923 3.839303 6 7 8 9 10 6 C 0.000000 7 C 2.932588 0.000000 8 C 2.199996 1.379276 0.000000 9 O 2.853937 2.282287 1.412627 0.000000 10 O 3.807231 1.412488 2.282223 2.329751 0.000000 11 C 3.770785 2.305358 2.305246 1.453505 1.453929 12 H 2.151653 3.797681 3.316717 4.478533 5.082840 13 H 3.375005 3.314971 3.796023 5.081603 4.476930 14 H 1.090650 3.657065 2.579633 2.953652 4.480308 15 H 3.803025 2.577478 3.655117 4.478133 2.950879 16 H 3.634193 1.071830 2.261759 3.308489 2.060435 17 H 2.317323 2.261381 1.071769 2.060798 3.308176 18 H 3.881606 3.005686 3.005852 2.082779 2.082434 19 H 4.744567 3.019901 3.019753 2.078578 2.079141 20 H 2.124175 4.218817 3.826750 3.913520 4.543391 21 H 2.155071 3.294945 2.767934 2.355848 3.308545 22 H 3.273011 3.829883 4.219666 4.546578 3.920493 23 H 3.313843 2.776436 3.303885 3.318898 2.365879 11 12 13 14 15 11 C 0.000000 12 H 5.435426 0.000000 13 H 5.434215 2.480480 0.000000 14 H 4.142939 2.509498 4.287190 0.000000 15 H 4.140623 4.287594 2.510473 4.870711 0.000000 16 H 3.241792 3.963156 2.925679 4.423970 2.356391 17 H 3.241622 2.928011 3.961172 2.358859 4.422170 18 H 1.097392 5.783600 5.782605 4.273022 4.270187 19 H 1.097999 6.302273 6.300853 5.002983 5.000730 20 H 4.351968 3.862716 4.538818 2.578944 4.217371 21 H 2.731783 4.294113 4.917781 2.464101 4.164546 22 H 4.358822 4.530243 3.858494 4.212943 2.581662 23 H 2.743064 4.920030 4.293964 4.170481 2.460877 16 17 18 19 20 16 H 0.000000 17 H 2.875382 0.000000 18 H 3.957185 3.957628 0.000000 19 H 3.805719 3.805346 1.862184 0.000000 20 H 4.981899 4.271698 3.892357 5.413102 0.000000 21 H 4.278911 3.413307 2.279714 3.734526 1.768300 22 H 4.273759 4.980967 3.899973 5.420574 2.280928 23 H 3.419364 4.287247 2.288919 3.745684 2.900288 21 22 23 21 H 0.000000 22 H 2.903648 0.000000 23 H 2.320904 1.768733 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.130553 1.362662 0.113672 2 6 0 0.696563 0.769029 1.428433 3 6 0 2.023764 0.714577 -0.699537 4 6 0 0.692680 -0.771042 1.426763 5 6 0 2.023966 -0.714394 -0.699608 6 6 0 1.130057 -1.363125 0.112507 7 6 0 -0.642022 0.690292 -1.002523 8 6 0 -0.642211 -0.688984 -1.003101 9 8 0 -1.700116 -1.164396 -0.196667 10 8 0 -1.699577 1.165355 -0.195668 11 6 0 -2.377730 0.000138 0.348655 12 1 0 2.596767 -1.240023 -1.456957 13 1 0 2.595131 1.240457 -1.457708 14 1 0 0.957086 -2.435916 0.019141 15 1 0 0.955444 2.434794 0.021298 16 1 0 -0.314070 1.438876 -1.695985 17 1 0 -0.314698 -1.436505 -1.697821 18 1 0 -2.253521 0.000215 1.438995 19 1 0 -3.412500 0.000297 -0.018570 20 1 0 1.385975 -1.144471 2.209843 21 1 0 -0.308419 -1.158818 1.704166 22 1 0 1.397032 1.136431 2.208586 23 1 0 -0.300404 1.162059 1.712128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000515 1.0918683 1.0153075 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1443890646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000147 0.000054 0.000017 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.784460985244E-02 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 0.9998 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 0.016336326 0.002177727 0.009426819 2 6 0.000138537 0.000115300 -0.000014759 3 6 -0.000080200 -0.000039159 0.000055240 4 6 -0.000101099 -0.000018080 -0.000152613 5 6 -0.000087714 0.000049540 0.000152300 6 6 0.013666127 -0.009165971 0.009664628 7 6 -0.016435477 -0.002105438 -0.009336355 8 6 -0.013720808 0.008975446 -0.009756162 9 8 0.000076979 -0.000030442 -0.000057820 10 8 -0.000069978 -0.000121943 0.000040968 11 6 0.000278502 0.000119854 -0.000063349 12 1 -0.000044171 -0.000048299 -0.000008065 13 1 0.000025767 0.000062691 -0.000025847 14 1 0.000067707 0.000055689 0.000033907 15 1 0.000148039 0.000078538 0.000007483 16 1 -0.000003994 -0.000084616 -0.000047734 17 1 0.000026167 0.000015666 -0.000018256 18 1 -0.000175948 0.000011781 0.000044913 19 1 -0.000023209 0.000030648 0.000027055 20 1 0.000068911 -0.000056542 0.000059437 21 1 0.000043314 -0.000015328 -0.000004717 22 1 -0.000045571 0.000051779 -0.000029116 23 1 -0.000088206 -0.000058842 0.000002044 ------------------------------------------------------------------- Cartesian Forces: Max 0.016435477 RMS 0.004585350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019796952 RMS 0.002155115 Search for a local minimum. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -3.16D-06 DEPred=-2.66D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 2.5561D+00 5.5533D-02 Trust test= 1.19D+00 RLast= 1.85D-02 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00204 0.00345 0.00486 0.01083 0.01296 Eigenvalues --- 0.01612 0.01756 0.01921 0.01968 0.02227 Eigenvalues --- 0.02442 0.02699 0.02990 0.03074 0.03746 Eigenvalues --- 0.04238 0.04816 0.05430 0.05868 0.06766 Eigenvalues --- 0.07070 0.07606 0.08854 0.09401 0.09526 Eigenvalues --- 0.10268 0.10997 0.11231 0.14576 0.14891 Eigenvalues --- 0.15277 0.15671 0.15949 0.17415 0.20459 Eigenvalues --- 0.20822 0.22969 0.23355 0.27781 0.28888 Eigenvalues --- 0.30359 0.31501 0.32194 0.32448 0.32556 Eigenvalues --- 0.33034 0.33169 0.33267 0.33903 0.34343 Eigenvalues --- 0.34658 0.35308 0.35810 0.36482 0.36843 Eigenvalues --- 0.38223 0.41395 0.43681 0.46530 0.51286 Eigenvalues --- 0.618111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.00462036D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.25206 -0.09164 -0.28120 0.06783 0.05294 Iteration 1 RMS(Cart)= 0.00110901 RMS(Int)= 0.00000292 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84675 -0.00008 0.00029 -0.00012 0.00017 2.84692 R2 2.59048 -0.00018 0.00005 -0.00014 -0.00008 2.59039 R3 4.15740 0.01261 0.00000 0.00000 0.00000 4.15740 R4 2.06029 -0.00124 -0.00021 0.00013 -0.00008 2.06021 R5 2.91032 0.00002 -0.00012 0.00016 0.00004 2.91036 R6 2.09945 -0.00004 -0.00034 -0.00003 -0.00037 2.09908 R7 2.09487 0.00078 0.00038 0.00005 0.00043 2.09530 R8 2.70036 -0.00011 -0.00021 0.00003 -0.00018 2.70019 R9 2.05088 0.00005 0.00004 0.00007 0.00011 2.05100 R10 2.84661 -0.00006 -0.00011 -0.00009 -0.00019 2.84642 R11 2.09864 0.00010 0.00004 0.00018 0.00022 2.09886 R12 2.09540 -0.00004 0.00006 -0.00008 -0.00001 2.09539 R13 2.59069 -0.00017 -0.00005 -0.00010 -0.00015 2.59054 R14 2.05100 0.00002 0.00001 0.00005 0.00006 2.05106 R15 4.15739 0.01980 0.00000 0.00000 0.00000 4.15739 R16 2.06103 -0.00008 -0.00009 -0.00011 -0.00020 2.06083 R17 2.60645 0.00016 0.00002 0.00019 0.00020 2.60666 R18 2.66922 -0.00044 0.00012 -0.00007 0.00004 2.66926 R19 4.87073 0.00481 0.00092 0.00043 0.00135 4.87208 R20 2.02547 -0.00002 -0.00001 -0.00003 -0.00004 2.02543 R21 2.66948 -0.00025 -0.00022 -0.00008 -0.00030 2.66918 R22 2.02535 0.00000 0.00001 -0.00003 -0.00002 2.02533 R23 2.74673 0.00007 -0.00008 0.00009 0.00001 2.74674 R24 2.74753 -0.00030 0.00002 -0.00017 -0.00015 2.74737 R25 2.07377 0.00038 0.00006 -0.00009 -0.00003 2.07374 R26 2.07492 0.00002 0.00000 0.00012 0.00012 2.07503 R27 4.32543 0.00080 -0.00050 0.00317 0.00267 4.32810 A1 2.11667 0.00037 0.00010 0.00013 0.00024 2.11690 A2 1.99895 0.00001 -0.00002 0.00008 0.00005 1.99900 A3 2.11683 -0.00004 -0.00005 -0.00015 -0.00019 2.11664 A4 1.97561 -0.00029 -0.00009 -0.00006 -0.00015 1.97545 A5 1.87645 0.00008 0.00018 -0.00006 0.00012 1.87657 A6 1.92062 0.00016 -0.00084 0.00044 -0.00039 1.92023 A7 1.91033 0.00025 0.00015 0.00026 0.00041 1.91074 A8 1.93109 0.00001 0.00024 -0.00029 -0.00005 1.93104 A9 1.84427 -0.00019 0.00040 -0.00029 0.00010 1.84437 A10 2.06337 -0.00017 0.00011 0.00007 0.00017 2.06354 A11 2.12749 0.00008 -0.00035 -0.00016 -0.00051 2.12698 A12 2.07653 0.00004 0.00026 0.00004 0.00030 2.07683 A13 1.97498 0.00004 0.00015 0.00012 0.00026 1.97524 A14 1.91125 0.00003 0.00012 -0.00009 0.00003 1.91128 A15 1.93020 -0.00003 -0.00005 0.00005 0.00000 1.93020 A16 1.87735 0.00005 -0.00017 -0.00018 -0.00035 1.87700 A17 1.92086 -0.00010 0.00015 0.00001 0.00016 1.92101 A18 1.84380 0.00000 -0.00022 0.00009 -0.00014 1.84366 A19 2.06358 -0.00002 0.00002 0.00006 0.00009 2.06367 A20 2.07648 0.00007 0.00026 0.00003 0.00028 2.07677 A21 2.12741 -0.00009 -0.00025 -0.00017 -0.00042 2.12699 A22 2.11784 0.00006 -0.00016 -0.00008 -0.00024 2.11760 A23 1.99902 -0.00004 0.00031 -0.00007 0.00024 1.99926 A24 2.11549 -0.00004 -0.00019 0.00015 -0.00004 2.11545 A25 1.91396 0.00032 -0.00011 0.00011 0.00000 1.91396 A26 2.31458 -0.00126 0.00028 0.00013 0.00041 2.31499 A27 2.34366 -0.00022 -0.00079 -0.00045 -0.00124 2.34242 A28 1.58030 -0.00020 -0.00006 -0.00014 -0.00021 1.58009 A29 1.94311 0.00012 0.00045 0.00027 0.00071 1.94382 A30 1.15344 0.00104 0.00093 0.00024 0.00117 1.15460 A31 1.91390 -0.00017 0.00013 -0.00008 0.00006 1.91395 A32 2.34297 0.00000 0.00015 -0.00016 -0.00002 2.34295 A33 1.94353 0.00024 0.00021 0.00001 0.00022 1.94375 A34 1.86886 -0.00017 -0.00003 -0.00005 -0.00008 1.86879 A35 1.86872 -0.00027 -0.00006 -0.00009 -0.00015 1.86857 A36 1.85896 0.00030 0.00005 0.00017 0.00023 1.85918 A37 1.89658 0.00013 0.00007 0.00004 0.00010 1.89669 A38 1.89018 -0.00005 0.00011 0.00001 0.00012 1.89030 A39 1.89560 -0.00021 0.00032 0.00032 0.00065 1.89625 A40 1.89045 -0.00009 -0.00019 -0.00001 -0.00020 1.89025 A41 2.02525 -0.00005 -0.00033 -0.00049 -0.00082 2.02443 A42 1.00939 0.00396 -0.00042 -0.00018 -0.00061 1.00879 A43 1.78767 0.00110 -0.00127 -0.00167 -0.00293 1.78474 A44 2.16144 0.00208 0.00040 0.00149 0.00189 2.16333 D1 -0.53397 0.00003 0.00124 0.00062 0.00186 -0.53211 D2 1.57800 0.00021 0.00149 0.00086 0.00236 1.58036 D3 -2.70471 0.00011 0.00163 0.00071 0.00234 -2.70237 D4 2.94048 -0.00103 0.00114 0.00048 0.00161 2.94209 D5 -1.23073 -0.00084 0.00139 0.00072 0.00211 -1.22862 D6 0.76974 -0.00095 0.00153 0.00057 0.00210 0.77183 D7 0.55638 -0.00002 -0.00047 -0.00021 -0.00067 0.55570 D8 -2.77731 -0.00028 -0.00032 -0.00054 -0.00085 -2.77816 D9 -2.94047 0.00112 -0.00035 -0.00001 -0.00036 -2.94083 D10 0.00903 0.00086 -0.00020 -0.00034 -0.00054 0.00849 D11 -1.73048 0.00174 -0.00012 0.00033 0.00020 -1.73027 D12 1.74401 0.00060 -0.00026 0.00013 -0.00013 1.74387 D13 0.00478 -0.00012 -0.00135 -0.00056 -0.00191 0.00287 D14 2.09886 0.00000 -0.00139 -0.00077 -0.00216 2.09670 D15 -2.15941 0.00000 -0.00162 -0.00069 -0.00231 -2.16172 D16 -2.08793 -0.00020 -0.00162 -0.00062 -0.00224 -2.09017 D17 0.00615 -0.00008 -0.00166 -0.00083 -0.00249 0.00366 D18 2.03106 -0.00008 -0.00189 -0.00075 -0.00264 2.02842 D19 2.16981 -0.00012 -0.00233 -0.00025 -0.00258 2.16723 D20 -2.01929 0.00000 -0.00237 -0.00046 -0.00283 -2.02212 D21 0.00562 0.00000 -0.00260 -0.00038 -0.00298 0.00264 D22 1.76534 -0.00047 0.00143 -0.00064 0.00080 1.76613 D23 -0.43089 -0.00022 0.00198 -0.00067 0.00132 -0.42957 D24 -2.49700 -0.00041 0.00145 -0.00065 0.00080 -2.49620 D25 0.00112 0.00016 -0.00006 -0.00019 -0.00024 0.00088 D26 2.95687 -0.00005 0.00011 -0.00067 -0.00056 2.95631 D27 -2.95411 0.00041 -0.00014 0.00016 0.00002 -2.95409 D28 0.00163 0.00020 0.00003 -0.00032 -0.00029 0.00134 D29 0.52685 0.00012 0.00095 0.00014 0.00109 0.52794 D30 -2.94818 0.00006 0.00078 0.00017 0.00095 -2.94723 D31 -1.58651 0.00002 0.00082 0.00031 0.00113 -1.58538 D32 1.22165 -0.00004 0.00065 0.00033 0.00098 1.22264 D33 2.69614 0.00004 0.00110 0.00030 0.00140 2.69755 D34 -0.77888 -0.00002 0.00093 0.00032 0.00126 -0.77762 D35 -0.55572 -0.00013 -0.00019 0.00027 0.00008 -0.55565 D36 2.94142 -0.00006 -0.00010 0.00029 0.00019 2.94161 D37 2.77743 0.00006 -0.00042 0.00074 0.00032 2.77775 D38 -0.00861 0.00013 -0.00033 0.00076 0.00043 -0.00818 D39 0.00011 0.00020 -0.00003 -0.00014 -0.00017 -0.00006 D40 2.66321 0.00042 0.00136 -0.00076 0.00059 2.66380 D41 1.92042 -0.00067 -0.00005 -0.00015 -0.00019 1.92023 D42 -1.69967 -0.00044 0.00133 -0.00077 0.00057 -1.69910 D43 -2.66372 -0.00047 0.00105 -0.00006 0.00099 -2.66273 D44 -0.00063 -0.00025 0.00244 -0.00068 0.00175 0.00112 D45 0.01585 -0.00014 -0.00015 -0.00102 -0.00117 0.01468 D46 -2.36225 0.00126 -0.00039 -0.00113 -0.00153 -2.36378 D47 2.79626 0.00025 -0.00129 -0.00129 -0.00258 2.79368 D48 0.01773 -0.00040 -0.00049 0.00006 -0.00043 0.01731 D49 2.07326 -0.00078 -0.00057 0.00014 -0.00044 2.07282 D50 -2.23444 -0.00073 -0.00021 0.00046 0.00024 -2.23420 D51 -0.01603 -0.00016 0.00019 0.00125 0.00144 -0.01459 D52 -2.79559 -0.00029 -0.00084 0.00177 0.00092 -2.79466 D53 0.02513 0.00008 -0.00027 -0.00183 -0.00210 0.02303 D54 -2.01408 0.00010 -0.00071 -0.00232 -0.00303 -2.01711 D55 2.05513 0.00011 -0.00042 -0.00174 -0.00216 2.05297 D56 -0.02506 0.00004 0.00026 0.00175 0.00200 -0.02306 D57 2.01480 0.00024 0.00053 0.00205 0.00257 2.01737 D58 -2.05488 -0.00001 0.00020 0.00165 0.00185 -2.05304 D59 1.55435 0.00006 0.00089 -0.00085 0.00004 1.55438 D60 -0.46125 -0.00025 0.00062 -0.00124 -0.00064 -0.46188 D61 -2.59483 0.00007 0.00085 -0.00114 -0.00030 -2.59513 D62 -1.22840 -0.00136 -0.00243 0.00183 -0.00059 -1.22899 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.005526 0.001800 NO RMS Displacement 0.001109 0.001200 YES Predicted change in Energy=-1.072233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654188 0.610407 0.128060 2 6 0 0.104651 0.172377 1.460634 3 6 0 1.358670 -0.253093 -0.670125 4 6 0 -0.263929 -1.322371 1.502788 5 6 0 1.018978 -1.640422 -0.629895 6 6 0 0.005447 -2.036133 0.204019 7 6 0 -1.239009 0.349162 -0.961689 8 6 0 -1.567478 -0.990000 -0.923585 9 8 0 -2.699204 -1.178483 -0.099729 10 8 0 -2.144466 1.083484 -0.164126 11 6 0 -3.075430 0.128118 0.414022 12 1 0 1.441596 -2.307287 -1.374690 13 1 0 2.030377 0.101789 -1.445258 14 1 0 -0.418504 -3.038968 0.141729 15 1 0 0.738674 1.690487 0.006145 16 1 0 -0.750384 0.978738 -1.678390 17 1 0 -1.434295 -1.812066 -1.598225 18 1 0 -2.946186 0.127685 1.503759 19 1 0 -4.083636 0.364973 0.049112 20 1 0 0.330392 -1.828798 2.292660 21 1 0 -1.325008 -1.454273 1.796421 22 1 0 0.879329 0.384602 2.227888 23 1 0 -0.768466 0.798127 1.735423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506524 0.000000 3 C 1.370776 2.508729 0.000000 4 C 2.543315 1.540098 2.915088 0.000000 5 C 2.402873 2.914197 1.428878 2.509052 0.000000 6 C 2.725952 2.542920 2.403034 1.506261 1.370855 7 C 2.200000 2.775666 2.682472 3.133442 3.027712 8 C 2.933097 3.135544 3.028138 2.774347 2.683106 9 O 3.807526 3.481545 4.200957 2.918789 3.784090 10 O 2.853355 2.920357 3.783442 3.478960 4.200473 11 C 3.771529 3.348175 4.580605 3.345725 4.580576 12 H 3.375086 3.996901 2.173247 3.486940 1.085373 13 H 2.151260 3.486777 1.085340 3.997881 2.173257 14 H 3.803787 3.510831 3.402727 2.196151 2.148881 15 H 1.090218 2.195946 2.149242 3.510338 3.402657 16 H 2.317704 3.351831 2.642369 3.956215 3.330163 17 H 3.634584 3.957649 3.330529 3.350499 2.643042 18 H 3.884361 3.051469 4.837618 3.049126 4.837479 19 H 4.744834 4.423939 5.524310 4.421592 5.524430 20 H 3.277203 2.178974 3.509743 1.110667 3.008481 21 H 3.311125 2.191499 3.837813 1.108832 3.378747 22 H 2.123900 1.110786 3.005811 2.178662 3.505302 23 H 2.154715 1.108785 3.378821 2.192074 3.838776 6 7 8 9 10 6 C 0.000000 7 C 2.932095 0.000000 8 C 2.199995 1.379383 0.000000 9 O 2.853588 2.282289 1.412468 0.000000 10 O 3.806529 1.412510 2.282329 2.329887 0.000000 11 C 3.770927 2.305186 2.305059 1.453511 1.453848 12 H 2.151364 3.796437 3.315610 4.477270 5.081597 13 H 3.375081 3.314200 3.795881 5.081189 4.475973 14 H 1.090546 3.656526 2.579400 2.953184 4.479631 15 H 3.803219 2.578194 3.656192 4.478973 2.951260 16 H 3.633758 1.071812 2.261261 3.308122 2.060929 17 H 2.317573 2.261465 1.071760 2.060803 3.308351 18 H 3.883757 3.006981 3.007000 2.082846 2.082822 19 H 4.744461 3.018919 3.018798 2.078717 2.078968 20 H 2.123911 4.218687 3.827496 3.914701 4.543358 21 H 2.155091 3.296505 2.769977 2.357935 3.309904 22 H 3.274092 3.829101 4.219974 4.546090 3.918355 23 H 3.313181 2.774417 3.302444 3.317004 2.362856 11 12 13 14 15 11 C 0.000000 12 H 5.434539 0.000000 13 H 5.433865 2.480986 0.000000 14 H 4.142926 2.508955 4.287179 0.000000 15 H 4.141829 4.287540 2.509787 4.870851 0.000000 16 H 3.241540 3.961688 2.925068 4.423227 2.358291 17 H 3.241416 2.926766 3.961085 2.358932 4.423084 18 H 1.097375 5.785082 5.784769 4.274574 4.273568 19 H 1.098061 6.300505 6.299489 5.002857 5.001350 20 H 4.354128 3.861758 4.537526 2.579120 4.216659 21 H 2.734770 4.293911 4.918173 2.463942 4.165740 22 H 4.358442 4.532215 3.859649 4.213936 2.580942 23 H 2.741732 4.919428 4.293616 4.169607 2.461337 16 17 18 19 20 16 H 0.000000 17 H 2.874499 0.000000 18 H 3.958776 3.958630 0.000000 19 H 3.804147 3.804238 1.861746 0.000000 20 H 4.981925 4.272398 3.896941 5.415698 0.000000 21 H 4.280659 3.415198 2.283957 3.738017 1.768297 22 H 4.274105 4.981701 3.901914 5.420192 2.281374 23 H 3.418635 4.285982 2.290332 3.744545 2.901506 21 22 23 21 H 0.000000 22 H 2.902883 0.000000 23 H 2.320940 1.768829 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.130969 1.362866 0.112426 2 6 0 0.696322 0.770547 1.427665 3 6 0 2.023549 0.713611 -0.700468 4 6 0 0.693537 -0.769549 1.427686 5 6 0 2.023290 -0.715266 -0.699319 6 6 0 1.129773 -1.363085 0.113824 7 6 0 -0.641715 0.689246 -1.002843 8 6 0 -0.642516 -0.690137 -1.002469 9 8 0 -1.700070 -1.164545 -0.195261 10 8 0 -1.698791 1.165342 -0.195930 11 6 0 -2.378088 0.000717 0.348016 12 1 0 2.595139 -1.242012 -1.456658 13 1 0 2.594533 1.238972 -1.459372 14 1 0 0.956643 -2.435836 0.021507 15 1 0 0.956697 2.435014 0.019143 16 1 0 -0.314092 1.436238 -1.698146 17 1 0 -0.315165 -1.438260 -1.696604 18 1 0 -2.256548 0.001196 1.438639 19 1 0 -3.412316 0.001165 -0.020914 20 1 0 1.388244 -1.141695 2.210292 21 1 0 -0.306854 -1.157731 1.707043 22 1 0 1.395437 1.139667 2.207943 23 1 0 -0.301561 1.163201 1.709545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8999460 1.0919792 1.0153860 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1465890401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000500 -0.000034 0.000038 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.784609857016E-02 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9998 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 0.016255032 0.002140441 0.009481557 2 6 0.000044642 0.000152682 -0.000123294 3 6 -0.000007907 0.000015821 0.000001972 4 6 -0.000108101 -0.000016244 -0.000028686 5 6 -0.000020286 -0.000009770 0.000053494 6 6 0.013620176 -0.009141845 0.009663740 7 6 -0.016471315 -0.002187703 -0.009418098 8 6 -0.013618346 0.009050037 -0.009714692 9 8 0.000016062 -0.000023504 -0.000021102 10 8 -0.000033349 -0.000129381 0.000007838 11 6 0.000155412 0.000114309 -0.000006854 12 1 -0.000010487 -0.000020201 -0.000010236 13 1 0.000034384 0.000016708 -0.000014681 14 1 0.000036772 0.000008937 0.000045141 15 1 0.000120166 0.000100511 0.000007074 16 1 0.000013703 -0.000023300 0.000010006 17 1 0.000023845 0.000014433 -0.000018345 18 1 -0.000101845 0.000015961 0.000025710 19 1 -0.000022138 0.000010635 0.000010882 20 1 0.000048490 -0.000020891 0.000045719 21 1 0.000037272 0.000004515 -0.000028827 22 1 -0.000004722 0.000041488 0.000026062 23 1 -0.000007460 -0.000113641 0.000005618 ------------------------------------------------------------------- Cartesian Forces: Max 0.016471315 RMS 0.004580815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019785812 RMS 0.002153748 Search for a local minimum. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -1.49D-06 DEPred=-1.07D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 2.5561D+00 3.9683D-02 Trust test= 1.39D+00 RLast= 1.32D-02 DXMaxT set to 1.52D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00199 0.00340 0.00447 0.00975 0.01311 Eigenvalues --- 0.01565 0.01758 0.01917 0.01977 0.02256 Eigenvalues --- 0.02314 0.02494 0.02973 0.03123 0.03738 Eigenvalues --- 0.04250 0.04733 0.05484 0.05899 0.06804 Eigenvalues --- 0.07022 0.07563 0.08799 0.08996 0.09497 Eigenvalues --- 0.10566 0.11075 0.11380 0.14561 0.14934 Eigenvalues --- 0.15287 0.15672 0.15712 0.17723 0.20316 Eigenvalues --- 0.20757 0.23135 0.23314 0.28162 0.29070 Eigenvalues --- 0.30085 0.31391 0.32084 0.32420 0.32672 Eigenvalues --- 0.32971 0.33136 0.33229 0.33897 0.34355 Eigenvalues --- 0.35214 0.35430 0.35956 0.36483 0.36890 Eigenvalues --- 0.37744 0.42121 0.44724 0.46813 0.49706 Eigenvalues --- 0.624241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.97896756D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64768 -0.57204 -0.21767 0.14261 -0.00057 Iteration 1 RMS(Cart)= 0.00092966 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84692 -0.00011 0.00003 -0.00013 -0.00011 2.84681 R2 2.59039 -0.00009 -0.00001 0.00001 0.00000 2.59039 R3 4.15740 0.01261 0.00000 0.00000 0.00000 4.15740 R4 2.06021 -0.00121 0.00000 0.00013 0.00013 2.06034 R5 2.91036 -0.00001 0.00007 0.00000 0.00007 2.91044 R6 2.09908 0.00002 -0.00020 0.00007 -0.00013 2.09895 R7 2.09530 0.00070 0.00028 -0.00014 0.00014 2.09544 R8 2.70019 -0.00008 -0.00012 0.00010 -0.00003 2.70016 R9 2.05100 0.00004 0.00012 0.00002 0.00014 2.05114 R10 2.84642 0.00002 -0.00012 0.00014 0.00002 2.84644 R11 2.09886 0.00007 0.00023 0.00005 0.00028 2.09913 R12 2.09539 -0.00004 -0.00008 -0.00005 -0.00013 2.09526 R13 2.59054 -0.00005 -0.00005 -0.00008 -0.00014 2.59040 R14 2.05106 0.00002 0.00006 0.00001 0.00007 2.05113 R15 4.15739 0.01979 0.00000 0.00000 0.00000 4.15739 R16 2.06083 -0.00003 -0.00018 0.00002 -0.00017 2.06067 R17 2.60666 0.00011 -0.00002 -0.00004 -0.00006 2.60660 R18 2.66926 -0.00046 -0.00007 -0.00005 -0.00012 2.66914 R19 4.87208 0.00480 0.00134 0.00060 0.00194 4.87402 R20 2.02543 -0.00001 -0.00005 -0.00002 -0.00007 2.02536 R21 2.66918 -0.00017 -0.00025 0.00009 -0.00016 2.66901 R22 2.02533 0.00000 -0.00001 0.00001 0.00000 2.02533 R23 2.74674 0.00004 0.00001 0.00007 0.00009 2.74683 R24 2.74737 -0.00027 -0.00019 -0.00010 -0.00029 2.74709 R25 2.07374 0.00035 -0.00003 -0.00001 -0.00003 2.07370 R26 2.07503 0.00002 0.00007 0.00007 0.00014 2.07517 R27 4.32810 0.00080 0.00009 0.00223 0.00232 4.33042 A1 2.11690 0.00038 0.00023 0.00002 0.00025 2.11715 A2 1.99900 -0.00001 0.00017 -0.00017 0.00001 1.99900 A3 2.11664 -0.00004 -0.00035 -0.00002 -0.00037 2.11627 A4 1.97545 -0.00027 -0.00012 0.00003 -0.00009 1.97536 A5 1.87657 0.00008 0.00005 0.00012 0.00018 1.87674 A6 1.92023 0.00017 0.00002 0.00012 0.00014 1.92037 A7 1.91074 0.00024 0.00033 0.00004 0.00037 1.91111 A8 1.93104 -0.00001 -0.00009 -0.00024 -0.00033 1.93071 A9 1.84437 -0.00020 -0.00019 -0.00007 -0.00026 1.84412 A10 2.06354 -0.00017 0.00017 -0.00004 0.00013 2.06367 A11 2.12698 0.00013 -0.00040 0.00016 -0.00024 2.12674 A12 2.07683 0.00000 0.00024 -0.00005 0.00019 2.07702 A13 1.97524 0.00004 0.00028 -0.00004 0.00024 1.97548 A14 1.91128 0.00002 -0.00005 -0.00002 -0.00008 1.91120 A15 1.93020 -0.00004 0.00000 -0.00009 -0.00009 1.93011 A16 1.87700 0.00006 -0.00030 0.00018 -0.00012 1.87688 A17 1.92101 -0.00009 0.00010 -0.00014 -0.00004 1.92097 A18 1.84366 0.00001 -0.00005 0.00013 0.00008 1.84375 A19 2.06367 -0.00006 0.00009 0.00000 0.00009 2.06377 A20 2.07677 0.00005 0.00022 0.00002 0.00024 2.07701 A21 2.12699 -0.00003 -0.00036 0.00011 -0.00026 2.12674 A22 2.11760 0.00006 -0.00015 -0.00001 -0.00017 2.11743 A23 1.99926 -0.00005 0.00010 -0.00015 -0.00005 1.99922 A24 2.11545 -0.00003 0.00002 0.00004 0.00005 2.11550 A25 1.91396 0.00030 -0.00002 -0.00001 -0.00003 1.91393 A26 2.31499 -0.00129 0.00014 -0.00030 -0.00016 2.31483 A27 2.34242 -0.00015 -0.00081 0.00011 -0.00071 2.34171 A28 1.58009 -0.00019 0.00021 -0.00009 0.00012 1.58021 A29 1.94382 0.00009 0.00050 0.00018 0.00067 1.94449 A30 1.15460 0.00101 0.00059 -0.00012 0.00046 1.15507 A31 1.91395 -0.00015 0.00008 -0.00003 0.00005 1.91400 A32 2.34295 -0.00001 -0.00013 -0.00006 -0.00019 2.34276 A33 1.94375 0.00023 0.00025 0.00019 0.00045 1.94419 A34 1.86879 -0.00019 -0.00009 0.00002 -0.00007 1.86872 A35 1.86857 -0.00024 -0.00006 0.00012 0.00006 1.86864 A36 1.85918 0.00028 0.00010 -0.00007 0.00004 1.85922 A37 1.89669 0.00011 0.00010 0.00014 0.00024 1.89693 A38 1.89030 -0.00005 0.00007 -0.00004 0.00003 1.89033 A39 1.89625 -0.00023 0.00038 0.00025 0.00063 1.89688 A40 1.89025 -0.00008 -0.00008 -0.00004 -0.00012 1.89013 A41 2.02443 0.00000 -0.00053 -0.00023 -0.00076 2.02367 A42 1.00879 0.00396 -0.00060 -0.00025 -0.00085 1.00794 A43 1.78474 0.00113 -0.00134 -0.00147 -0.00282 1.78192 A44 2.16333 0.00209 0.00116 0.00094 0.00209 2.16543 D1 -0.53211 0.00000 0.00141 0.00006 0.00147 -0.53064 D2 1.58036 0.00019 0.00179 0.00021 0.00200 1.58236 D3 -2.70237 0.00009 0.00160 0.00026 0.00186 -2.70050 D4 2.94209 -0.00104 0.00134 0.00058 0.00192 2.94401 D5 -1.22862 -0.00085 0.00172 0.00073 0.00245 -1.22618 D6 0.77183 -0.00096 0.00153 0.00078 0.00231 0.77415 D7 0.55570 -0.00001 -0.00069 0.00021 -0.00048 0.55522 D8 -2.77816 -0.00027 -0.00062 0.00064 0.00002 -2.77814 D9 -2.94083 0.00112 -0.00050 -0.00037 -0.00088 -2.94170 D10 0.00849 0.00086 -0.00043 0.00006 -0.00038 0.00812 D11 -1.73027 0.00177 0.00015 0.00016 0.00030 -1.72997 D12 1.74387 0.00063 -0.00005 0.00067 0.00062 1.74450 D13 0.00287 -0.00011 -0.00118 -0.00021 -0.00139 0.00148 D14 2.09670 0.00001 -0.00141 -0.00003 -0.00144 2.09526 D15 -2.16172 0.00001 -0.00151 0.00007 -0.00144 -2.16316 D16 -2.09017 -0.00020 -0.00140 -0.00042 -0.00181 -2.09199 D17 0.00366 -0.00008 -0.00163 -0.00023 -0.00187 0.00179 D18 2.02842 -0.00008 -0.00173 -0.00013 -0.00186 2.02656 D19 2.16723 -0.00009 -0.00131 -0.00022 -0.00153 2.16570 D20 -2.02212 0.00002 -0.00155 -0.00004 -0.00158 -2.02371 D21 0.00264 0.00003 -0.00164 0.00006 -0.00158 0.00105 D22 1.76613 -0.00045 0.00050 0.00009 0.00059 1.76673 D23 -0.42957 -0.00022 0.00071 0.00015 0.00085 -0.42872 D24 -2.49620 -0.00038 0.00047 0.00026 0.00073 -2.49547 D25 0.00088 0.00016 -0.00012 -0.00028 -0.00040 0.00047 D26 2.95631 -0.00003 -0.00047 0.00049 0.00003 2.95634 D27 -2.95409 0.00039 -0.00012 -0.00072 -0.00084 -2.95493 D28 0.00134 0.00020 -0.00046 0.00005 -0.00041 0.00093 D29 0.52794 0.00013 0.00040 0.00014 0.00054 0.52848 D30 -2.94723 0.00006 0.00030 -0.00025 0.00004 -2.94719 D31 -1.58538 0.00004 0.00050 0.00007 0.00057 -1.58481 D32 1.22264 -0.00003 0.00040 -0.00032 0.00007 1.22271 D33 2.69755 0.00003 0.00067 -0.00011 0.00056 2.69810 D34 -0.77762 -0.00003 0.00057 -0.00050 0.00006 -0.77756 D35 -0.55565 -0.00013 0.00034 0.00013 0.00047 -0.55517 D36 2.94161 -0.00006 0.00043 0.00059 0.00102 2.94263 D37 2.77775 0.00006 0.00062 -0.00065 -0.00003 2.77772 D38 -0.00818 0.00013 0.00072 -0.00020 0.00052 -0.00766 D39 -0.00006 0.00021 -0.00034 0.00058 0.00024 0.00018 D40 2.66380 0.00044 0.00031 0.00090 0.00120 2.66500 D41 1.92023 -0.00066 0.00006 0.00022 0.00028 1.92051 D42 -1.69910 -0.00044 0.00071 0.00054 0.00125 -1.69785 D43 -2.66273 -0.00049 0.00039 -0.00021 0.00017 -2.66256 D44 0.00112 -0.00026 0.00103 0.00011 0.00114 0.00226 D45 0.01468 -0.00016 -0.00017 -0.00120 -0.00137 0.01330 D46 -2.36378 0.00128 -0.00043 -0.00081 -0.00125 -2.36503 D47 2.79368 0.00028 -0.00108 -0.00061 -0.00169 2.79199 D48 0.01731 -0.00037 -0.00050 0.00002 -0.00048 0.01682 D49 2.07282 -0.00077 -0.00024 -0.00023 -0.00047 2.07235 D50 -2.23420 -0.00076 0.00010 0.00003 0.00013 -2.23407 D51 -0.01459 -0.00017 0.00071 0.00029 0.00100 -0.01359 D52 -2.79466 -0.00030 0.00033 0.00011 0.00043 -2.79423 D53 0.02303 0.00007 -0.00080 -0.00100 -0.00180 0.02123 D54 -2.01711 0.00014 -0.00135 -0.00133 -0.00268 -2.01979 D55 2.05297 0.00011 -0.00080 -0.00111 -0.00191 2.05106 D56 -0.02306 0.00005 0.00060 0.00134 0.00194 -0.02112 D57 2.01737 0.00021 0.00096 0.00159 0.00255 2.01992 D58 -2.05304 0.00000 0.00050 0.00145 0.00194 -2.05109 D59 1.55438 0.00002 -0.00005 -0.00041 -0.00046 1.55392 D60 -0.46188 -0.00025 -0.00043 -0.00054 -0.00097 -0.46285 D61 -2.59513 0.00004 -0.00025 -0.00052 -0.00077 -2.59590 D62 -1.22899 -0.00137 -0.00024 0.00041 0.00017 -1.22882 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.005500 0.001800 NO RMS Displacement 0.000930 0.001200 YES Predicted change in Energy=-6.655860D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654575 0.610299 0.128032 2 6 0 0.104412 0.172420 1.460334 3 6 0 1.358676 -0.253305 -0.670375 4 6 0 -0.263291 -1.322580 1.502616 5 6 0 1.018671 -1.640552 -0.630446 6 6 0 0.005527 -2.036403 0.203754 7 6 0 -1.239042 0.349321 -0.961054 8 6 0 -1.567631 -0.989784 -0.923072 9 8 0 -2.699059 -1.178341 -0.098973 10 8 0 -2.143976 1.083501 -0.162878 11 6 0 -3.075818 0.128460 0.414010 12 1 0 1.440965 -2.307560 -1.375350 13 1 0 2.030740 0.101756 -1.445220 14 1 0 -0.417987 -3.039355 0.141945 15 1 0 0.740284 1.690395 0.006498 16 1 0 -0.750616 0.978377 -1.678294 17 1 0 -1.433986 -1.811780 -1.597706 18 1 0 -2.949096 0.128168 1.504025 19 1 0 -4.083476 0.365514 0.047495 20 1 0 0.331989 -1.828729 2.292149 21 1 0 -1.324036 -1.455003 1.796970 22 1 0 0.878062 0.385785 2.228210 23 1 0 -0.769580 0.797451 1.734274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506468 0.000000 3 C 1.370775 2.508852 0.000000 4 C 2.543222 1.540136 2.914793 0.000000 5 C 2.402953 2.914464 1.428864 2.508882 0.000000 6 C 2.726175 2.543162 2.403030 1.506271 1.370783 7 C 2.200001 2.774759 2.682498 3.133212 3.027568 8 C 2.933135 3.134816 3.028123 2.774170 2.682925 9 O 3.807574 3.480724 4.200881 2.918708 3.783862 10 O 2.853144 2.918926 3.783275 3.478515 4.200169 11 C 3.772239 3.348222 4.581089 3.346773 4.580953 12 H 3.375274 3.997222 2.173414 3.486742 1.085410 13 H 2.151178 3.486829 1.085414 3.997631 2.173426 14 H 3.804018 3.510919 3.402715 2.196059 2.148772 15 H 1.090286 2.195955 2.149078 3.510491 3.402706 16 H 2.317942 3.351361 2.642358 3.956018 3.329738 17 H 3.634106 3.956682 3.329827 3.349902 2.642052 18 H 3.887448 3.054141 4.840500 3.052576 4.840197 19 H 4.745053 4.424003 5.524065 4.422765 5.524111 20 H 3.276633 2.179061 3.508930 1.110814 3.008072 21 H 3.311453 2.191413 3.837813 1.108764 3.378616 22 H 2.123935 1.110717 3.006862 2.178919 3.506812 23 H 2.154822 1.108859 3.378742 2.191922 3.838437 6 7 8 9 10 6 C 0.000000 7 C 2.932135 0.000000 8 C 2.199995 1.379353 0.000000 9 O 2.853542 2.282232 1.412381 0.000000 10 O 3.806387 1.412448 2.282231 2.329834 0.000000 11 C 3.771675 2.305066 2.304970 1.453557 1.453696 12 H 2.151181 3.796459 3.315531 4.477061 5.081455 13 H 3.375252 3.314692 3.796363 5.081537 4.476212 14 H 1.090457 3.657030 2.580056 2.953761 4.479943 15 H 3.803656 2.579219 3.657038 4.479938 2.952281 16 H 3.633560 1.071776 2.260869 3.307887 2.061307 17 H 2.316876 2.261346 1.071760 2.061032 3.308394 18 H 3.886628 3.008290 3.008166 2.083048 2.083134 19 H 4.744847 3.017985 3.017997 2.078834 2.078803 20 H 2.123935 4.218456 3.827536 3.915063 4.542977 21 H 2.155018 3.296893 2.770270 2.358353 3.310182 22 H 3.275170 3.828168 4.219501 4.545114 3.916225 23 H 3.312705 2.772366 3.300392 3.314730 2.360080 11 12 13 14 15 11 C 0.000000 12 H 5.434827 0.000000 13 H 5.434555 2.481435 0.000000 14 H 4.144049 2.508667 4.287416 0.000000 15 H 4.143470 4.287669 2.509290 4.871393 0.000000 16 H 3.241397 3.961337 2.925531 4.423357 2.359719 17 H 3.241473 2.925848 3.960959 2.359149 4.423364 18 H 1.097357 5.787592 5.787704 4.277263 4.277226 19 H 1.098135 6.299942 6.299318 5.003785 5.002564 20 H 4.355589 3.861302 4.536568 2.579041 4.216057 21 H 2.736545 4.293682 4.918314 2.463778 4.166621 22 H 4.357833 4.533941 3.860496 4.214716 2.580115 23 H 2.740326 4.919082 4.293596 4.168958 2.462163 16 17 18 19 20 16 H 0.000000 17 H 2.873755 0.000000 18 H 3.960218 3.959760 0.000000 19 H 3.802881 3.803563 1.861352 0.000000 20 H 4.981596 4.271994 3.900783 5.417519 0.000000 21 H 4.281075 3.415144 2.287590 3.740248 1.768415 22 H 4.273702 4.981214 3.903582 5.419667 2.281745 23 H 3.417414 4.283879 2.291560 3.743488 2.901982 21 22 23 21 H 0.000000 22 H 2.902362 0.000000 23 H 2.320538 1.768662 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.131094 1.363050 0.111989 2 6 0 0.695438 0.771304 1.427088 3 6 0 2.023696 0.713345 -0.700518 4 6 0 0.693774 -0.768831 1.427973 5 6 0 2.023311 -0.715518 -0.698991 6 6 0 1.130014 -1.363123 0.114443 7 6 0 -0.641591 0.688797 -1.002898 8 6 0 -0.642333 -0.690556 -1.001988 9 8 0 -1.699790 -1.164731 -0.194670 10 8 0 -1.698468 1.165103 -0.195956 11 6 0 -2.378715 0.000785 0.347052 12 1 0 2.595211 -1.242760 -1.455999 13 1 0 2.595170 1.238673 -1.459183 14 1 0 0.957513 -2.435965 0.023061 15 1 0 0.957890 2.435426 0.018530 16 1 0 -0.313901 1.434965 -1.698998 17 1 0 -0.314210 -1.438787 -1.695642 18 1 0 -2.260032 0.001329 1.437972 19 1 0 -3.412326 0.001281 -0.023824 20 1 0 1.389133 -1.140002 2.210671 21 1 0 -0.306212 -1.157463 1.707886 22 1 0 1.392963 1.141738 2.208068 23 1 0 -0.303270 1.163073 1.707566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9001965 1.0920201 1.0153217 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1495460047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000216 0.000089 -0.000042 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.784700375812E-02 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9998 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 0.016300796 0.002156905 0.009469823 2 6 -0.000006737 0.000118940 -0.000111059 3 6 0.000025130 0.000045503 -0.000013180 4 6 -0.000047660 -0.000030389 0.000048317 5 6 0.000047280 -0.000035117 0.000009493 6 6 0.013644692 -0.009094452 0.009748259 7 6 -0.016434045 -0.002221590 -0.009472038 8 6 -0.013595387 0.009015582 -0.009736529 9 8 -0.000024057 -0.000030437 0.000008842 10 8 -0.000020034 -0.000019220 -0.000003049 11 6 0.000035218 0.000062440 0.000011853 12 1 -0.000003134 0.000012072 -0.000016365 13 1 0.000005431 -0.000014378 -0.000002508 14 1 -0.000005307 -0.000018413 0.000023672 15 1 0.000072945 0.000077288 0.000000314 16 1 0.000016356 0.000033683 0.000038526 17 1 -0.000022262 0.000007768 -0.000020798 18 1 -0.000031228 0.000012189 0.000005089 19 1 -0.000015726 -0.000006387 0.000000036 20 1 0.000010017 0.000008355 0.000000556 21 1 0.000008697 0.000005256 -0.000019162 22 1 0.000019145 0.000015632 0.000036035 23 1 0.000019870 -0.000101233 -0.000006126 ------------------------------------------------------------------- Cartesian Forces: Max 0.016434045 RMS 0.004583661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019823307 RMS 0.002158060 Search for a local minimum. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 DE= -9.05D-07 DEPred=-6.66D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.11D-02 DXMaxT set to 1.52D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00204 0.00352 0.00371 0.00985 0.01370 Eigenvalues --- 0.01528 0.01780 0.01852 0.01946 0.02108 Eigenvalues --- 0.02272 0.02497 0.02959 0.03090 0.03759 Eigenvalues --- 0.04191 0.04599 0.05477 0.05897 0.06908 Eigenvalues --- 0.07037 0.07521 0.08665 0.09165 0.09543 Eigenvalues --- 0.10778 0.11077 0.11482 0.14580 0.14948 Eigenvalues --- 0.15285 0.15367 0.15730 0.17779 0.19701 Eigenvalues --- 0.20797 0.22743 0.23386 0.28048 0.29097 Eigenvalues --- 0.30042 0.31436 0.31944 0.32382 0.32740 Eigenvalues --- 0.32926 0.33198 0.33301 0.33883 0.34197 Eigenvalues --- 0.34824 0.35328 0.35580 0.36093 0.36847 Eigenvalues --- 0.37742 0.42461 0.44919 0.46995 0.50197 Eigenvalues --- 0.646241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.97049778D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45316 -0.37581 -0.24537 0.15578 0.01225 Iteration 1 RMS(Cart)= 0.00065123 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000065 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84681 -0.00008 -0.00015 -0.00005 -0.00019 2.84662 R2 2.59039 -0.00009 -0.00004 0.00006 0.00002 2.59041 R3 4.15740 0.01264 0.00000 0.00000 0.00000 4.15740 R4 2.06034 -0.00123 0.00016 0.00009 0.00024 2.06059 R5 2.91044 -0.00005 0.00010 0.00002 0.00012 2.91056 R6 2.09895 0.00004 0.00002 0.00006 0.00008 2.09903 R7 2.09544 0.00068 0.00001 -0.00009 -0.00008 2.09536 R8 2.70016 -0.00010 0.00002 0.00003 0.00005 2.70021 R9 2.05114 0.00000 0.00008 -0.00003 0.00005 2.05118 R10 2.84644 0.00002 0.00002 0.00001 0.00004 2.84648 R11 2.09913 0.00000 0.00017 -0.00008 0.00009 2.09923 R12 2.09526 -0.00001 -0.00010 0.00001 -0.00009 2.09517 R13 2.59040 0.00003 -0.00014 0.00010 -0.00004 2.59037 R14 2.05113 0.00000 0.00004 -0.00001 0.00003 2.05116 R15 4.15739 0.01982 0.00000 0.00000 0.00000 4.15739 R16 2.06067 0.00002 -0.00008 0.00005 -0.00004 2.06063 R17 2.60660 0.00018 0.00010 -0.00001 0.00009 2.60669 R18 2.66914 -0.00041 -0.00009 0.00002 -0.00007 2.66907 R19 4.87402 0.00479 0.00120 0.00026 0.00146 4.87547 R20 2.02536 0.00000 -0.00003 0.00000 -0.00003 2.02534 R21 2.66901 -0.00013 -0.00005 0.00007 0.00002 2.66903 R22 2.02533 0.00000 0.00000 -0.00001 0.00000 2.02533 R23 2.74683 0.00003 0.00010 0.00000 0.00011 2.74693 R24 2.74709 -0.00020 -0.00019 0.00001 -0.00018 2.74691 R25 2.07370 0.00035 -0.00004 -0.00002 -0.00006 2.07364 R26 2.07517 0.00001 0.00006 0.00004 0.00009 2.07527 R27 4.33042 0.00082 -0.00006 0.00069 0.00063 4.33105 A1 2.11715 0.00039 0.00011 0.00010 0.00020 2.11735 A2 1.99900 -0.00002 0.00008 -0.00005 0.00003 1.99903 A3 2.11627 -0.00003 -0.00033 -0.00002 -0.00035 2.11591 A4 1.97536 -0.00025 -0.00007 0.00007 0.00001 1.97537 A5 1.87674 0.00008 0.00001 0.00007 0.00007 1.87682 A6 1.92037 0.00015 0.00042 0.00004 0.00046 1.92083 A7 1.91111 0.00023 0.00016 -0.00003 0.00013 1.91124 A8 1.93071 -0.00002 -0.00019 -0.00021 -0.00040 1.93030 A9 1.84412 -0.00019 -0.00034 0.00007 -0.00027 1.84384 A10 2.06367 -0.00018 0.00006 0.00001 0.00007 2.06374 A11 2.12674 0.00015 -0.00010 0.00009 -0.00001 2.12673 A12 2.07702 -0.00001 0.00006 -0.00009 -0.00003 2.07699 A13 1.97548 0.00000 0.00010 -0.00006 0.00005 1.97553 A14 1.91120 0.00004 -0.00009 0.00001 -0.00008 1.91113 A15 1.93011 -0.00004 0.00000 -0.00005 -0.00005 1.93005 A16 1.87688 0.00007 -0.00006 0.00002 -0.00004 1.87684 A17 1.92097 -0.00007 -0.00005 -0.00001 -0.00006 1.92091 A18 1.84375 0.00001 0.00009 0.00010 0.00019 1.84394 A19 2.06377 -0.00008 0.00003 -0.00003 0.00000 2.06377 A20 2.07701 0.00003 0.00010 -0.00015 -0.00005 2.07696 A21 2.12674 0.00001 -0.00010 0.00006 -0.00004 2.12670 A22 2.11743 0.00009 -0.00011 0.00004 -0.00007 2.11736 A23 1.99922 -0.00007 -0.00009 -0.00005 -0.00014 1.99907 A24 2.11550 -0.00004 0.00009 0.00005 0.00014 2.11563 A25 1.91393 0.00030 0.00001 0.00003 0.00004 1.91397 A26 2.31483 -0.00128 -0.00016 -0.00009 -0.00025 2.31459 A27 2.34171 -0.00011 -0.00015 0.00017 0.00002 2.34173 A28 1.58021 -0.00020 0.00025 -0.00002 0.00023 1.58044 A29 1.94449 0.00004 0.00021 -0.00013 0.00007 1.94456 A30 1.15507 0.00098 -0.00013 -0.00007 -0.00020 1.15487 A31 1.91400 -0.00016 -0.00004 -0.00002 -0.00006 1.91394 A32 2.34276 0.00002 -0.00017 -0.00005 -0.00022 2.34253 A33 1.94419 0.00021 0.00016 -0.00012 0.00004 1.94424 A34 1.86872 -0.00018 -0.00003 0.00001 -0.00002 1.86870 A35 1.86864 -0.00027 0.00003 0.00000 0.00003 1.86867 A36 1.85922 0.00031 0.00003 0.00001 0.00004 1.85926 A37 1.89693 0.00011 0.00006 0.00000 0.00007 1.89700 A38 1.89033 -0.00007 0.00004 -0.00008 -0.00005 1.89029 A39 1.89688 -0.00029 0.00019 0.00008 0.00027 1.89715 A40 1.89013 -0.00006 -0.00003 0.00007 0.00005 1.89017 A41 2.02367 0.00003 -0.00028 -0.00007 -0.00035 2.02332 A42 1.00794 0.00398 -0.00052 -0.00010 -0.00063 1.00731 A43 1.78192 0.00118 -0.00069 -0.00053 -0.00123 1.78069 A44 2.16543 0.00207 0.00075 0.00103 0.00178 2.16720 D1 -0.53064 -0.00001 0.00064 0.00034 0.00098 -0.52966 D2 1.58236 0.00018 0.00080 0.00039 0.00119 1.58355 D3 -2.70050 0.00008 0.00062 0.00053 0.00115 -2.69935 D4 2.94401 -0.00106 0.00117 0.00026 0.00143 2.94544 D5 -1.22618 -0.00087 0.00134 0.00031 0.00165 -1.22453 D6 0.77415 -0.00097 0.00115 0.00045 0.00160 0.77575 D7 0.55522 -0.00001 -0.00006 -0.00039 -0.00045 0.55478 D8 -2.77814 -0.00028 0.00009 -0.00037 -0.00028 -2.77843 D9 -2.94170 0.00112 -0.00054 -0.00031 -0.00085 -2.94255 D10 0.00812 0.00085 -0.00039 -0.00029 -0.00069 0.00743 D11 -1.72997 0.00176 0.00009 0.00006 0.00015 -1.72982 D12 1.74450 0.00062 0.00054 -0.00004 0.00049 1.74499 D13 0.00148 -0.00010 -0.00073 -0.00019 -0.00092 0.00056 D14 2.09526 0.00002 -0.00080 -0.00019 -0.00099 2.09427 D15 -2.16316 0.00002 -0.00075 -0.00009 -0.00083 -2.16400 D16 -2.09199 -0.00021 -0.00081 -0.00030 -0.00111 -2.09309 D17 0.00179 -0.00009 -0.00088 -0.00030 -0.00118 0.00062 D18 2.02656 -0.00008 -0.00082 -0.00020 -0.00102 2.02553 D19 2.16570 -0.00010 -0.00037 -0.00024 -0.00062 2.16508 D20 -2.02371 0.00002 -0.00044 -0.00025 -0.00069 -2.02440 D21 0.00105 0.00002 -0.00039 -0.00014 -0.00053 0.00052 D22 1.76673 -0.00045 0.00002 -0.00029 -0.00027 1.76646 D23 -0.42872 -0.00023 -0.00006 -0.00026 -0.00032 -0.42904 D24 -2.49547 -0.00038 0.00005 -0.00015 -0.00010 -2.49557 D25 0.00047 0.00016 -0.00030 0.00026 -0.00005 0.00043 D26 2.95634 -0.00004 -0.00015 -0.00045 -0.00059 2.95575 D27 -2.95493 0.00040 -0.00043 0.00022 -0.00021 -2.95514 D28 0.00093 0.00020 -0.00028 -0.00048 -0.00076 0.00018 D29 0.52848 0.00014 0.00037 0.00010 0.00047 0.52895 D30 -2.94719 0.00008 0.00004 0.00021 0.00025 -2.94694 D31 -1.58481 0.00004 0.00046 0.00011 0.00057 -1.58424 D32 1.22271 -0.00002 0.00013 0.00022 0.00034 1.22305 D33 2.69810 0.00003 0.00041 -0.00002 0.00039 2.69850 D34 -0.77756 -0.00003 0.00008 0.00009 0.00017 -0.77739 D35 -0.55517 -0.00015 0.00021 -0.00013 0.00008 -0.55509 D36 2.94263 -0.00008 0.00060 -0.00022 0.00037 2.94300 D37 2.77772 0.00006 0.00002 0.00062 0.00064 2.77836 D38 -0.00766 0.00012 0.00041 0.00052 0.00094 -0.00672 D39 0.00018 0.00019 0.00018 -0.00029 -0.00011 0.00007 D40 2.66500 0.00042 0.00009 -0.00084 -0.00074 2.66426 D41 1.92051 -0.00069 0.00047 -0.00036 0.00011 1.92062 D42 -1.69785 -0.00046 0.00038 -0.00091 -0.00053 -1.69838 D43 -2.66256 -0.00049 -0.00008 -0.00041 -0.00049 -2.66305 D44 0.00226 -0.00027 -0.00017 -0.00095 -0.00112 0.00114 D45 0.01330 -0.00015 -0.00032 -0.00023 -0.00056 0.01275 D46 -2.36503 0.00128 -0.00028 -0.00013 -0.00041 -2.36544 D47 2.79199 0.00030 -0.00022 -0.00006 -0.00028 2.79171 D48 0.01682 -0.00036 -0.00048 0.00037 -0.00011 0.01671 D49 2.07235 -0.00076 -0.00027 0.00033 0.00006 2.07241 D50 -2.23407 -0.00080 -0.00014 0.00021 0.00007 -2.23400 D51 -0.01359 -0.00016 0.00004 0.00069 0.00073 -0.01286 D52 -2.79423 -0.00029 0.00019 0.00109 0.00128 -2.79295 D53 0.02123 0.00007 -0.00023 -0.00081 -0.00104 0.02018 D54 -2.01979 0.00018 -0.00051 -0.00091 -0.00141 -2.02120 D55 2.05106 0.00012 -0.00023 -0.00076 -0.00099 2.05007 D56 -0.02112 0.00005 0.00034 0.00064 0.00098 -0.02014 D57 2.01992 0.00019 0.00053 0.00069 0.00121 2.02114 D58 -2.05109 0.00000 0.00029 0.00070 0.00099 -2.05010 D59 1.55392 0.00002 -0.00005 -0.00083 -0.00087 1.55305 D60 -0.46285 -0.00024 -0.00022 -0.00088 -0.00110 -0.46395 D61 -2.59590 0.00004 -0.00014 -0.00099 -0.00113 -2.59703 D62 -1.22882 -0.00139 0.00019 0.00094 0.00113 -1.22769 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003293 0.001800 NO RMS Displacement 0.000651 0.001200 YES Predicted change in Energy=-2.745854D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654758 0.610181 0.128044 2 6 0 0.104189 0.172381 1.460089 3 6 0 1.358759 -0.253393 -0.670500 4 6 0 -0.262797 -1.322857 1.502570 5 6 0 1.018814 -1.640685 -0.630670 6 6 0 0.005834 -2.036666 0.203636 7 6 0 -1.239084 0.349336 -0.960685 8 6 0 -1.567673 -0.989810 -0.922483 9 8 0 -2.698991 -1.178180 -0.098175 10 8 0 -2.143943 1.083657 -0.162622 11 6 0 -3.076212 0.128926 0.413851 12 1 0 1.440645 -2.307469 -1.376059 13 1 0 2.030858 0.101721 -1.445325 14 1 0 -0.417499 -3.039691 0.142127 15 1 0 0.741321 1.690369 0.006772 16 1 0 -0.750440 0.978237 -1.677893 17 1 0 -1.434444 -1.811645 -1.597391 18 1 0 -2.950839 0.129121 1.503989 19 1 0 -4.083612 0.365744 0.046333 20 1 0 0.333155 -1.828656 2.291889 21 1 0 -1.323347 -1.455713 1.797252 22 1 0 0.877237 0.386513 2.228417 23 1 0 -0.770383 0.796636 1.733780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506366 0.000000 3 C 1.370785 2.508912 0.000000 4 C 2.543200 1.540202 2.914692 0.000000 5 C 2.403035 2.914621 1.428890 2.508834 0.000000 6 C 2.726282 2.543272 2.403036 1.506291 1.370764 7 C 2.200002 2.774138 2.682588 3.133208 3.027737 8 C 2.933049 3.134080 3.028169 2.773897 2.683041 9 O 3.807498 3.479946 4.200967 2.918623 3.784116 10 O 2.853312 2.918512 3.783459 3.478920 4.200492 11 C 3.772722 3.348351 4.581589 3.347879 4.581679 12 H 3.375296 3.997437 2.173418 3.486786 1.085425 13 H 2.151202 3.486900 1.085438 3.997544 2.173448 14 H 3.804142 3.510925 3.402780 2.195964 2.148820 15 H 1.090416 2.195986 2.148986 3.510726 3.402830 16 H 2.317640 3.350630 2.642059 3.955777 3.329517 17 H 3.634162 3.956253 3.330054 3.349840 2.642395 18 H 3.889084 3.055649 4.842247 3.055129 4.842223 19 H 4.745374 4.424226 5.524182 4.423871 5.524386 20 H 3.276214 2.179098 3.508428 1.110863 3.007791 21 H 3.311657 2.191399 3.837847 1.108718 3.378570 22 H 2.123933 1.110758 3.007501 2.179100 3.507699 23 H 2.155036 1.108818 3.378812 2.191656 3.838278 6 7 8 9 10 6 C 0.000000 7 C 2.932315 0.000000 8 C 2.199995 1.379399 0.000000 9 O 2.853799 2.282227 1.412391 0.000000 10 O 3.806849 1.412410 2.282266 2.329837 0.000000 11 C 3.772663 2.304988 2.305005 1.453614 1.453602 12 H 2.151151 3.796326 3.315408 4.477150 5.081479 13 H 3.375276 3.314921 3.796607 5.081775 4.476436 14 H 1.090438 3.657417 2.580370 2.954348 4.480567 15 H 3.804009 2.579990 3.657640 4.480551 2.953226 16 H 3.633420 1.071763 2.260911 3.307944 2.061312 17 H 2.317053 2.261283 1.071758 2.061070 3.308282 18 H 3.888890 3.008857 3.008807 2.083121 2.083222 19 H 4.745513 3.017565 3.017628 2.078884 2.078793 20 H 2.123960 4.218391 3.827401 3.915282 4.543369 21 H 2.154958 3.297199 2.770148 2.358403 3.311025 22 H 3.275801 3.827606 4.219007 4.544305 3.915432 23 H 3.312319 2.771264 3.298908 3.312928 2.359108 11 12 13 14 15 11 C 0.000000 12 H 5.435236 0.000000 13 H 5.435020 2.481400 0.000000 14 H 4.145205 2.508732 4.287531 0.000000 15 H 4.144560 4.287655 2.509042 4.871823 0.000000 16 H 3.241286 3.960785 2.925403 4.423468 2.360208 17 H 3.241345 2.925912 3.961364 2.359703 4.423957 18 H 1.097325 5.789367 5.789344 4.279468 4.279159 19 H 1.098183 6.299737 6.299325 5.004653 5.003617 20 H 4.356942 3.861299 4.536002 2.579063 4.215673 21 H 2.738141 4.293605 4.918394 2.463532 4.167314 22 H 4.357610 4.535109 3.861130 4.215190 2.579577 23 H 2.739507 4.918863 4.293782 4.168369 2.463039 16 17 18 19 20 16 H 0.000000 17 H 2.873636 0.000000 18 H 3.960698 3.960377 0.000000 19 H 3.802386 3.802755 1.861163 0.000000 20 H 4.981164 4.272142 3.903626 5.419017 0.000000 21 H 4.281234 3.415060 2.290509 3.741990 1.768545 22 H 4.273023 4.981222 3.904512 5.419589 2.281892 23 H 3.416561 4.282618 2.291892 3.743078 2.901972 21 22 23 21 H 0.000000 22 H 2.902115 0.000000 23 H 2.320102 1.768479 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.130976 1.363156 0.112559 2 6 0 0.694808 0.770861 1.427124 3 6 0 2.023735 0.713914 -0.700163 4 6 0 0.694199 -0.769340 1.427682 5 6 0 2.023699 -0.714976 -0.699223 6 6 0 1.130585 -1.363125 0.113946 7 6 0 -0.641646 0.689003 -1.002492 8 6 0 -0.642108 -0.690395 -1.001836 9 8 0 -1.699544 -1.164853 -0.194638 10 8 0 -1.698709 1.164984 -0.195669 11 6 0 -2.379304 0.000556 0.346418 12 1 0 2.595325 -1.241726 -1.456802 13 1 0 2.595250 1.239674 -1.458531 14 1 0 0.958502 -2.436006 0.022468 15 1 0 0.958383 2.435816 0.019713 16 1 0 -0.313739 1.435375 -1.698252 17 1 0 -0.314166 -1.438260 -1.695966 18 1 0 -2.262226 0.000899 1.437478 19 1 0 -3.412543 0.000836 -0.025634 20 1 0 1.390072 -1.140137 2.210169 21 1 0 -0.305466 -1.158648 1.707617 22 1 0 1.391363 1.141753 2.208810 23 1 0 -0.304401 1.161454 1.707298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9003914 1.0919269 1.0151568 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1444777488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000159 0.000043 -0.000086 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.784738358402E-02 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 0.9998 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 0.016353757 0.002215271 0.009433956 2 6 -0.000001364 0.000052319 -0.000030223 3 6 0.000025778 0.000031916 0.000002735 4 6 0.000010156 -0.000018989 0.000057689 5 6 0.000007855 -0.000011550 -0.000042883 6 6 0.013648135 -0.009070164 0.009781840 7 6 -0.016417860 -0.002276685 -0.009492176 8 6 -0.013608337 0.009069264 -0.009754875 9 8 -0.000026556 -0.000007938 0.000014347 10 8 -0.000006981 0.000016488 -0.000003786 11 6 -0.000022455 0.000003781 0.000019288 12 1 0.000013729 0.000010420 0.000002301 13 1 -0.000001676 -0.000017141 0.000009178 14 1 -0.000013168 -0.000021485 0.000001684 15 1 0.000029937 0.000024915 0.000000453 16 1 0.000009234 0.000041119 0.000031731 17 1 -0.000008382 -0.000005414 -0.000002964 18 1 -0.000000273 0.000009342 0.000007977 19 1 -0.000002479 -0.000006878 -0.000004787 20 1 -0.000011415 0.000015750 -0.000013748 21 1 -0.000008179 0.000005749 -0.000008051 22 1 0.000015451 -0.000005731 0.000019499 23 1 0.000015091 -0.000054358 -0.000029186 ------------------------------------------------------------------- Cartesian Forces: Max 0.016417860 RMS 0.004588940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019806857 RMS 0.002157889 Search for a local minimum. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 DE= -3.80D-07 DEPred=-2.75D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 7.05D-03 DXMaxT set to 1.52D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 0 Eigenvalues --- 0.00206 0.00338 0.00373 0.00968 0.01334 Eigenvalues --- 0.01538 0.01758 0.01808 0.01965 0.02058 Eigenvalues --- 0.02276 0.02506 0.02980 0.03109 0.03776 Eigenvalues --- 0.04048 0.04540 0.05441 0.05892 0.06831 Eigenvalues --- 0.07049 0.07497 0.08597 0.09360 0.09613 Eigenvalues --- 0.10397 0.11083 0.11164 0.14616 0.14927 Eigenvalues --- 0.14967 0.15413 0.15754 0.17300 0.19953 Eigenvalues --- 0.20836 0.22728 0.23360 0.27692 0.28835 Eigenvalues --- 0.30189 0.31558 0.31884 0.32367 0.32627 Eigenvalues --- 0.32942 0.33145 0.33444 0.33761 0.33920 Eigenvalues --- 0.34426 0.35339 0.35665 0.36205 0.36854 Eigenvalues --- 0.38089 0.42119 0.45437 0.47145 0.51292 Eigenvalues --- 0.633461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.96293290D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30998 -0.12851 -0.40501 0.20746 0.01608 Iteration 1 RMS(Cart)= 0.00032034 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84662 -0.00004 -0.00013 -0.00001 -0.00013 2.84649 R2 2.59041 -0.00012 0.00002 -0.00007 -0.00005 2.59036 R3 4.15740 0.01265 0.00000 0.00000 0.00000 4.15740 R4 2.06059 -0.00128 0.00013 0.00001 0.00014 2.06073 R5 2.91056 -0.00009 0.00005 0.00003 0.00007 2.91063 R6 2.09903 0.00002 0.00009 -0.00001 0.00009 2.09912 R7 2.09536 0.00070 -0.00010 -0.00002 -0.00012 2.09524 R8 2.70021 -0.00012 0.00005 -0.00001 0.00004 2.70025 R9 2.05118 -0.00001 0.00001 -0.00004 -0.00002 2.05116 R10 2.84648 0.00001 0.00006 -0.00002 0.00005 2.84652 R11 2.09923 -0.00002 0.00003 -0.00007 -0.00004 2.09918 R12 2.09517 0.00000 -0.00005 0.00004 -0.00001 2.09516 R13 2.59037 0.00003 -0.00001 -0.00002 -0.00003 2.59034 R14 2.05116 0.00000 0.00001 -0.00002 -0.00001 2.05115 R15 4.15739 0.01981 0.00000 0.00000 0.00000 4.15739 R16 2.06063 0.00002 0.00000 0.00003 0.00004 2.06067 R17 2.60669 0.00014 -0.00002 0.00004 0.00003 2.60671 R18 2.66907 -0.00040 -0.00006 0.00006 0.00000 2.66907 R19 4.87547 0.00478 0.00052 0.00026 0.00077 4.87625 R20 2.02534 0.00001 -0.00001 0.00001 0.00000 2.02534 R21 2.66903 -0.00012 0.00005 0.00003 0.00008 2.66911 R22 2.02533 0.00000 0.00000 0.00000 0.00001 2.02534 R23 2.74693 0.00001 0.00005 -0.00001 0.00004 2.74697 R24 2.74691 -0.00018 -0.00008 0.00004 -0.00003 2.74688 R25 2.07364 0.00037 -0.00002 0.00001 -0.00001 2.07363 R26 2.07527 0.00000 0.00003 0.00000 0.00003 2.07529 R27 4.33105 0.00083 -0.00009 -0.00016 -0.00025 4.33080 A1 2.11735 0.00038 0.00005 -0.00002 0.00003 2.11738 A2 1.99903 -0.00003 0.00000 -0.00003 -0.00003 1.99900 A3 2.11591 -0.00001 -0.00014 -0.00003 -0.00018 2.11573 A4 1.97537 -0.00023 0.00002 0.00002 0.00004 1.97540 A5 1.87682 0.00008 0.00002 0.00006 0.00008 1.87690 A6 1.92083 0.00013 0.00029 -0.00016 0.00013 1.92095 A7 1.91124 0.00022 0.00001 -0.00001 0.00000 1.91124 A8 1.93030 -0.00002 -0.00018 -0.00006 -0.00023 1.93007 A9 1.84384 -0.00017 -0.00017 0.00016 -0.00001 1.84383 A10 2.06374 -0.00019 0.00001 -0.00002 -0.00001 2.06373 A11 2.12673 0.00015 0.00007 0.00002 0.00009 2.12682 A12 2.07699 -0.00001 -0.00005 -0.00002 -0.00007 2.07691 A13 1.97553 -0.00002 0.00000 -0.00005 -0.00005 1.97548 A14 1.91113 0.00004 -0.00005 0.00006 0.00001 1.91114 A15 1.93005 -0.00004 -0.00003 -0.00003 -0.00006 1.92999 A16 1.87684 0.00008 0.00005 0.00002 0.00007 1.87691 A17 1.92091 -0.00007 -0.00006 -0.00003 -0.00009 1.92082 A18 1.84394 0.00000 0.00011 0.00003 0.00014 1.84407 A19 2.06377 -0.00007 0.00000 0.00001 0.00001 2.06377 A20 2.07696 0.00002 -0.00004 0.00000 -0.00004 2.07691 A21 2.12670 0.00002 0.00004 0.00006 0.00010 2.12680 A22 2.11736 0.00010 0.00000 0.00002 0.00002 2.11738 A23 1.99907 -0.00006 -0.00011 0.00004 -0.00007 1.99900 A24 2.11563 -0.00006 0.00007 0.00000 0.00006 2.11570 A25 1.91397 0.00031 0.00001 -0.00002 -0.00001 1.91396 A26 2.31459 -0.00129 -0.00021 -0.00013 -0.00033 2.31425 A27 2.34173 -0.00011 0.00018 0.00018 0.00036 2.34209 A28 1.58044 -0.00021 0.00016 0.00008 0.00024 1.58068 A29 1.94456 0.00004 -0.00003 -0.00013 -0.00016 1.94440 A30 1.15487 0.00100 -0.00028 -0.00006 -0.00033 1.15454 A31 1.91394 -0.00015 -0.00003 0.00000 -0.00003 1.91391 A32 2.34253 0.00003 -0.00011 0.00007 -0.00004 2.34250 A33 1.94424 0.00020 0.00004 -0.00005 -0.00001 1.94422 A34 1.86870 -0.00018 0.00000 0.00001 0.00001 1.86871 A35 1.86867 -0.00028 0.00006 -0.00001 0.00005 1.86872 A36 1.85926 0.00030 -0.00003 0.00001 -0.00002 1.85924 A37 1.89700 0.00012 0.00004 0.00002 0.00006 1.89705 A38 1.89029 -0.00007 -0.00004 -0.00002 -0.00006 1.89023 A39 1.89715 -0.00030 0.00004 -0.00001 0.00003 1.89718 A40 1.89017 -0.00006 0.00004 0.00000 0.00004 1.89022 A41 2.02332 0.00004 -0.00005 0.00000 -0.00005 2.02327 A42 1.00731 0.00399 -0.00022 -0.00011 -0.00033 1.00697 A43 1.78069 0.00120 -0.00017 -0.00028 -0.00045 1.78024 A44 2.16720 0.00203 0.00048 0.00051 0.00098 2.16818 D1 -0.52966 -0.00001 0.00014 0.00006 0.00020 -0.52946 D2 1.58355 0.00017 0.00018 0.00010 0.00028 1.58383 D3 -2.69935 0.00008 0.00013 0.00025 0.00038 -2.69897 D4 2.94544 -0.00108 0.00045 0.00034 0.00079 2.94623 D5 -1.22453 -0.00089 0.00049 0.00038 0.00087 -1.22366 D6 0.77575 -0.00098 0.00044 0.00053 0.00097 0.77672 D7 0.55478 -0.00001 -0.00005 0.00026 0.00021 0.55498 D8 -2.77843 -0.00028 0.00012 0.00012 0.00024 -2.77819 D9 -2.94255 0.00113 -0.00035 -0.00004 -0.00039 -2.94294 D10 0.00743 0.00086 -0.00018 -0.00018 -0.00036 0.00707 D11 -1.72982 0.00174 0.00005 -0.00001 0.00003 -1.72978 D12 1.74499 0.00060 0.00032 0.00026 0.00058 1.74556 D13 0.00056 -0.00011 -0.00011 -0.00024 -0.00034 0.00022 D14 2.09427 0.00002 -0.00008 -0.00020 -0.00028 2.09399 D15 -2.16400 0.00003 0.00000 -0.00014 -0.00014 -2.16414 D16 -2.09309 -0.00021 -0.00015 -0.00032 -0.00047 -2.09357 D17 0.00062 -0.00008 -0.00013 -0.00028 -0.00041 0.00021 D18 2.02553 -0.00008 -0.00004 -0.00022 -0.00027 2.02527 D19 2.16508 -0.00012 0.00015 -0.00048 -0.00033 2.16475 D20 -2.02440 0.00001 0.00017 -0.00044 -0.00026 -2.02466 D21 0.00052 0.00001 0.00026 -0.00038 -0.00012 0.00040 D22 1.76646 -0.00045 -0.00018 0.00018 0.00000 1.76646 D23 -0.42904 -0.00023 -0.00029 0.00032 0.00003 -0.42901 D24 -2.49557 -0.00038 -0.00011 0.00026 0.00015 -2.49542 D25 0.00043 0.00014 -0.00004 -0.00039 -0.00043 -0.00001 D26 2.95575 -0.00004 -0.00007 0.00003 -0.00004 2.95571 D27 -2.95514 0.00039 -0.00023 -0.00026 -0.00049 -2.95563 D28 0.00018 0.00020 -0.00025 0.00016 -0.00009 0.00009 D29 0.52895 0.00014 0.00001 0.00013 0.00013 0.52908 D30 -2.94694 0.00008 -0.00013 0.00032 0.00019 -2.94675 D31 -1.58424 0.00003 0.00004 0.00006 0.00010 -1.58414 D32 1.22305 -0.00002 -0.00010 0.00026 0.00016 1.22321 D33 2.69850 0.00002 -0.00008 0.00003 -0.00005 2.69844 D34 -0.77739 -0.00003 -0.00022 0.00022 0.00000 -0.77739 D35 -0.55509 -0.00014 0.00009 0.00019 0.00027 -0.55482 D36 2.94300 -0.00009 0.00027 -0.00003 0.00024 2.94324 D37 2.77836 0.00005 0.00012 -0.00024 -0.00012 2.77825 D38 -0.00672 0.00010 0.00030 -0.00045 -0.00015 -0.00688 D39 0.00007 0.00019 0.00006 -0.00008 -0.00002 0.00005 D40 2.66426 0.00043 -0.00019 -0.00005 -0.00024 2.66402 D41 1.92062 -0.00071 0.00016 -0.00007 0.00009 1.92071 D42 -1.69838 -0.00046 -0.00009 -0.00004 -0.00012 -1.69850 D43 -2.66305 -0.00049 -0.00036 -0.00011 -0.00047 -2.66352 D44 0.00114 -0.00025 -0.00061 -0.00008 -0.00069 0.00045 D45 0.01275 -0.00015 -0.00013 -0.00008 -0.00021 0.01254 D46 -2.36544 0.00130 0.00002 0.00003 0.00005 -2.36539 D47 2.79171 0.00031 0.00025 0.00003 0.00028 2.79199 D48 0.01671 -0.00036 -0.00005 0.00003 -0.00001 0.01670 D49 2.07241 -0.00077 0.00003 0.00003 0.00006 2.07247 D50 -2.23400 -0.00080 -0.00003 -0.00014 -0.00017 -2.23418 D51 -0.01286 -0.00015 0.00004 0.00020 0.00024 -0.01262 D52 -2.79295 -0.00031 0.00026 0.00015 0.00041 -2.79254 D53 0.02018 0.00006 -0.00012 -0.00025 -0.00036 0.01982 D54 -2.02120 0.00020 -0.00016 -0.00025 -0.00041 -2.02161 D55 2.05007 0.00011 -0.00010 -0.00025 -0.00035 2.04972 D56 -0.02014 0.00005 0.00015 0.00020 0.00035 -0.01979 D57 2.02114 0.00020 0.00019 0.00023 0.00042 2.02156 D58 -2.05010 0.00000 0.00019 0.00022 0.00040 -2.04970 D59 1.55305 0.00002 -0.00035 -0.00027 -0.00062 1.55243 D60 -0.46395 -0.00024 -0.00035 -0.00029 -0.00064 -0.46459 D61 -2.59703 0.00005 -0.00040 -0.00029 -0.00069 -2.59772 D62 -1.22769 -0.00141 0.00053 -0.00012 0.00040 -1.22729 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001174 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-9.661524D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5064 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3708 -DE/DX = -0.0001 ! ! R3 R(1,7) 2.2 -DE/DX = 0.0127 ! ! R4 R(1,15) 1.0904 -DE/DX = -0.0013 ! ! R5 R(2,4) 1.5402 -DE/DX = -0.0001 ! ! R6 R(2,22) 1.1108 -DE/DX = 0.0 ! ! R7 R(2,23) 1.1088 -DE/DX = 0.0007 ! ! R8 R(3,5) 1.4289 -DE/DX = -0.0001 ! ! R9 R(3,13) 1.0854 -DE/DX = 0.0 ! ! R10 R(4,6) 1.5063 -DE/DX = 0.0 ! ! R11 R(4,20) 1.1109 -DE/DX = 0.0 ! ! R12 R(4,21) 1.1087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3708 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0854 -DE/DX = 0.0 ! ! R15 R(6,8) 2.2 -DE/DX = 0.0198 ! ! R16 R(6,14) 1.0904 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3794 -DE/DX = 0.0001 ! ! R18 R(7,10) 1.4124 -DE/DX = -0.0004 ! ! R19 R(7,15) 2.58 -DE/DX = 0.0048 ! ! R20 R(7,16) 1.0718 -DE/DX = 0.0 ! ! R21 R(8,9) 1.4124 -DE/DX = -0.0001 ! ! R22 R(8,17) 1.0718 -DE/DX = 0.0 ! ! R23 R(9,11) 1.4536 -DE/DX = 0.0 ! ! R24 R(10,11) 1.4536 -DE/DX = -0.0002 ! ! R25 R(11,18) 1.0973 -DE/DX = 0.0004 ! ! R26 R(11,19) 1.0982 -DE/DX = 0.0 ! ! R27 R(18,23) 2.2919 -DE/DX = 0.0008 ! ! A1 A(2,1,3) 121.3152 -DE/DX = 0.0004 ! ! A2 A(2,1,15) 114.5362 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.2329 -DE/DX = 0.0 ! ! A4 A(1,2,4) 113.1803 -DE/DX = -0.0002 ! ! A5 A(1,2,22) 107.5338 -DE/DX = 0.0001 ! ! A6 A(1,2,23) 110.0552 -DE/DX = 0.0001 ! ! A7 A(4,2,22) 109.5058 -DE/DX = 0.0002 ! ! A8 A(4,2,23) 110.5983 -DE/DX = 0.0 ! ! A9 A(22,2,23) 105.6444 -DE/DX = -0.0002 ! ! A10 A(1,3,5) 118.2436 -DE/DX = -0.0002 ! ! A11 A(1,3,13) 121.8528 -DE/DX = 0.0002 ! ! A12 A(5,3,13) 119.0025 -DE/DX = 0.0 ! ! A13 A(2,4,6) 113.1894 -DE/DX = 0.0 ! ! A14 A(2,4,20) 109.4996 -DE/DX = 0.0 ! ! A15 A(2,4,21) 110.584 -DE/DX = 0.0 ! ! A16 A(6,4,20) 107.5349 -DE/DX = 0.0001 ! ! A17 A(6,4,21) 110.0601 -DE/DX = -0.0001 ! ! A18 A(20,4,21) 105.6497 -DE/DX = 0.0 ! ! A19 A(3,5,6) 118.2451 -DE/DX = -0.0001 ! ! A20 A(3,5,12) 119.0008 -DE/DX = 0.0 ! ! A21 A(6,5,12) 121.8507 -DE/DX = 0.0 ! ! A22 A(4,6,5) 121.3157 -DE/DX = 0.0001 ! ! A23 A(4,6,14) 114.5385 -DE/DX = -0.0001 ! ! A24 A(5,6,14) 121.2169 -DE/DX = -0.0001 ! ! A25 A(8,7,10) 109.6623 -DE/DX = 0.0003 ! ! A26 A(8,7,15) 132.616 -DE/DX = -0.0013 ! ! A27 A(8,7,16) 134.1714 -DE/DX = -0.0001 ! ! A28 A(10,7,15) 90.5526 -DE/DX = -0.0002 ! ! A29 A(10,7,16) 111.4153 -DE/DX = 0.0 ! ! A30 A(15,7,16) 66.1691 -DE/DX = 0.001 ! ! A31 A(7,8,9) 109.6606 -DE/DX = -0.0002 ! ! A32 A(7,8,17) 134.2173 -DE/DX = 0.0 ! ! A33 A(9,8,17) 111.3967 -DE/DX = 0.0002 ! ! A34 A(8,9,11) 107.0684 -DE/DX = -0.0002 ! ! A35 A(7,10,11) 107.0669 -DE/DX = -0.0003 ! ! A36 A(9,11,10) 106.5276 -DE/DX = 0.0003 ! ! A37 A(9,11,18) 108.6899 -DE/DX = 0.0001 ! ! A38 A(9,11,19) 108.3054 -DE/DX = -0.0001 ! ! A39 A(10,11,18) 108.6987 -DE/DX = -0.0003 ! ! A40 A(10,11,19) 108.299 -DE/DX = -0.0001 ! ! A41 A(18,11,19) 115.9278 -DE/DX = 0.0 ! ! A42 A(1,15,7) 57.7144 -DE/DX = 0.004 ! ! A43 A(11,18,23) 102.026 -DE/DX = 0.0012 ! ! A44 A(2,23,18) 124.1715 -DE/DX = 0.002 ! ! D1 D(3,1,2,4) -30.3475 -DE/DX = 0.0 ! ! D2 D(3,1,2,22) 90.7308 -DE/DX = 0.0002 ! ! D3 D(3,1,2,23) -154.6616 -DE/DX = 0.0001 ! ! D4 D(15,1,2,4) 168.7614 -DE/DX = -0.0011 ! ! D5 D(15,1,2,22) -70.1603 -DE/DX = -0.0009 ! ! D6 D(15,1,2,23) 44.4473 -DE/DX = -0.001 ! ! D7 D(2,1,3,5) 31.7863 -DE/DX = 0.0 ! ! D8 D(2,1,3,13) -159.1921 -DE/DX = -0.0003 ! ! D9 D(15,1,3,5) -168.5959 -DE/DX = 0.0011 ! ! D10 D(15,1,3,13) 0.4257 -DE/DX = 0.0009 ! ! D11 D(2,1,15,7) -99.1112 -DE/DX = 0.0017 ! ! D12 D(3,1,15,7) 99.9804 -DE/DX = 0.0006 ! ! D13 D(1,2,4,6) 0.0322 -DE/DX = -0.0001 ! ! D14 D(1,2,4,20) 119.9929 -DE/DX = 0.0 ! ! D15 D(1,2,4,21) -123.9878 -DE/DX = 0.0 ! ! D16 D(22,2,4,6) -119.9254 -DE/DX = -0.0002 ! ! D17 D(22,2,4,20) 0.0353 -DE/DX = -0.0001 ! ! D18 D(22,2,4,21) 116.0546 -DE/DX = -0.0001 ! ! D19 D(23,2,4,6) 124.0499 -DE/DX = -0.0001 ! ! D20 D(23,2,4,20) -115.9894 -DE/DX = 0.0 ! ! D21 D(23,2,4,21) 0.0299 -DE/DX = 0.0 ! ! D22 D(1,2,23,18) 101.2107 -DE/DX = -0.0004 ! ! D23 D(4,2,23,18) -24.5822 -DE/DX = -0.0002 ! ! D24 D(22,2,23,18) -142.9858 -DE/DX = -0.0004 ! ! D25 D(1,3,5,6) 0.0245 -DE/DX = 0.0001 ! ! D26 D(1,3,5,12) 169.3517 -DE/DX = 0.0 ! ! D27 D(13,3,5,6) -169.3171 -DE/DX = 0.0004 ! ! D28 D(13,3,5,12) 0.0102 -DE/DX = 0.0002 ! ! D29 D(2,4,6,5) 30.3065 -DE/DX = 0.0001 ! ! D30 D(2,4,6,14) -168.8471 -DE/DX = 0.0001 ! ! D31 D(20,4,6,5) -90.7705 -DE/DX = 0.0 ! ! D32 D(20,4,6,14) 70.0758 -DE/DX = 0.0 ! ! D33 D(21,4,6,5) 154.6124 -DE/DX = 0.0 ! ! D34 D(21,4,6,14) -44.5412 -DE/DX = 0.0 ! ! D35 D(3,5,6,4) -31.8046 -DE/DX = -0.0001 ! ! D36 D(3,5,6,14) 168.6216 -DE/DX = -0.0001 ! ! D37 D(12,5,6,4) 159.1885 -DE/DX = 0.0 ! ! D38 D(12,5,6,14) -0.3853 -DE/DX = 0.0001 ! ! D39 D(10,7,8,9) 0.0041 -DE/DX = 0.0002 ! ! D40 D(10,7,8,17) 152.6509 -DE/DX = 0.0004 ! ! D41 D(15,7,8,9) 110.0434 -DE/DX = -0.0007 ! ! D42 D(15,7,8,17) -97.3098 -DE/DX = -0.0005 ! ! D43 D(16,7,8,9) -152.5814 -DE/DX = -0.0005 ! ! D44 D(16,7,8,17) 0.0654 -DE/DX = -0.0003 ! ! D45 D(8,7,10,11) 0.7305 -DE/DX = -0.0001 ! ! D46 D(15,7,10,11) -135.5295 -DE/DX = 0.0013 ! ! D47 D(16,7,10,11) 159.9532 -DE/DX = 0.0003 ! ! D48 D(8,7,15,1) 0.9576 -DE/DX = -0.0004 ! ! D49 D(10,7,15,1) 118.7403 -DE/DX = -0.0008 ! ! D50 D(16,7,15,1) -127.999 -DE/DX = -0.0008 ! ! D51 D(7,8,9,11) -0.7369 -DE/DX = -0.0002 ! ! D52 D(17,8,9,11) -160.0242 -DE/DX = -0.0003 ! ! D53 D(8,9,11,10) 1.1563 -DE/DX = 0.0001 ! ! D54 D(8,9,11,18) -115.8061 -DE/DX = 0.0002 ! ! D55 D(8,9,11,19) 117.4603 -DE/DX = 0.0001 ! ! D56 D(7,10,11,9) -1.1539 -DE/DX = 0.0 ! ! D57 D(7,10,11,18) 115.8027 -DE/DX = 0.0002 ! ! D58 D(7,10,11,19) -117.4621 -DE/DX = 0.0 ! ! D59 D(9,11,18,23) 88.9831 -DE/DX = 0.0 ! ! D60 D(10,11,18,23) -26.5825 -DE/DX = -0.0002 ! ! D61 D(19,11,18,23) -148.7989 -DE/DX = 0.0001 ! ! D62 D(11,18,23,2) -70.3415 -DE/DX = -0.0014 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654758 0.610181 0.128044 2 6 0 0.104189 0.172381 1.460089 3 6 0 1.358759 -0.253393 -0.670500 4 6 0 -0.262797 -1.322857 1.502570 5 6 0 1.018814 -1.640685 -0.630670 6 6 0 0.005834 -2.036666 0.203636 7 6 0 -1.239084 0.349336 -0.960685 8 6 0 -1.567673 -0.989810 -0.922483 9 8 0 -2.698991 -1.178180 -0.098175 10 8 0 -2.143943 1.083657 -0.162622 11 6 0 -3.076212 0.128926 0.413851 12 1 0 1.440645 -2.307469 -1.376059 13 1 0 2.030858 0.101721 -1.445325 14 1 0 -0.417499 -3.039691 0.142127 15 1 0 0.741321 1.690369 0.006772 16 1 0 -0.750440 0.978237 -1.677893 17 1 0 -1.434444 -1.811645 -1.597391 18 1 0 -2.950839 0.129121 1.503989 19 1 0 -4.083612 0.365744 0.046333 20 1 0 0.333155 -1.828656 2.291889 21 1 0 -1.323347 -1.455713 1.797252 22 1 0 0.877237 0.386513 2.228417 23 1 0 -0.770383 0.796636 1.733780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506366 0.000000 3 C 1.370785 2.508912 0.000000 4 C 2.543200 1.540202 2.914692 0.000000 5 C 2.403035 2.914621 1.428890 2.508834 0.000000 6 C 2.726282 2.543272 2.403036 1.506291 1.370764 7 C 2.200002 2.774138 2.682588 3.133208 3.027737 8 C 2.933049 3.134080 3.028169 2.773897 2.683041 9 O 3.807498 3.479946 4.200967 2.918623 3.784116 10 O 2.853312 2.918512 3.783459 3.478920 4.200492 11 C 3.772722 3.348351 4.581589 3.347879 4.581679 12 H 3.375296 3.997437 2.173418 3.486786 1.085425 13 H 2.151202 3.486900 1.085438 3.997544 2.173448 14 H 3.804142 3.510925 3.402780 2.195964 2.148820 15 H 1.090416 2.195986 2.148986 3.510726 3.402830 16 H 2.317640 3.350630 2.642059 3.955777 3.329517 17 H 3.634162 3.956253 3.330054 3.349840 2.642395 18 H 3.889084 3.055649 4.842247 3.055129 4.842223 19 H 4.745374 4.424226 5.524182 4.423871 5.524386 20 H 3.276214 2.179098 3.508428 1.110863 3.007791 21 H 3.311657 2.191399 3.837847 1.108718 3.378570 22 H 2.123933 1.110758 3.007501 2.179100 3.507699 23 H 2.155036 1.108818 3.378812 2.191656 3.838278 6 7 8 9 10 6 C 0.000000 7 C 2.932315 0.000000 8 C 2.199995 1.379399 0.000000 9 O 2.853799 2.282227 1.412391 0.000000 10 O 3.806849 1.412410 2.282266 2.329837 0.000000 11 C 3.772663 2.304988 2.305005 1.453614 1.453602 12 H 2.151151 3.796326 3.315408 4.477150 5.081479 13 H 3.375276 3.314921 3.796607 5.081775 4.476436 14 H 1.090438 3.657417 2.580370 2.954348 4.480567 15 H 3.804009 2.579990 3.657640 4.480551 2.953226 16 H 3.633420 1.071763 2.260911 3.307944 2.061312 17 H 2.317053 2.261283 1.071758 2.061070 3.308282 18 H 3.888890 3.008857 3.008807 2.083121 2.083222 19 H 4.745513 3.017565 3.017628 2.078884 2.078793 20 H 2.123960 4.218391 3.827401 3.915282 4.543369 21 H 2.154958 3.297199 2.770148 2.358403 3.311025 22 H 3.275801 3.827606 4.219007 4.544305 3.915432 23 H 3.312319 2.771264 3.298908 3.312928 2.359108 11 12 13 14 15 11 C 0.000000 12 H 5.435236 0.000000 13 H 5.435020 2.481400 0.000000 14 H 4.145205 2.508732 4.287531 0.000000 15 H 4.144560 4.287655 2.509042 4.871823 0.000000 16 H 3.241286 3.960785 2.925403 4.423468 2.360208 17 H 3.241345 2.925912 3.961364 2.359703 4.423957 18 H 1.097325 5.789367 5.789344 4.279468 4.279159 19 H 1.098183 6.299737 6.299325 5.004653 5.003617 20 H 4.356942 3.861299 4.536002 2.579063 4.215673 21 H 2.738141 4.293605 4.918394 2.463532 4.167314 22 H 4.357610 4.535109 3.861130 4.215190 2.579577 23 H 2.739507 4.918863 4.293782 4.168369 2.463039 16 17 18 19 20 16 H 0.000000 17 H 2.873636 0.000000 18 H 3.960698 3.960377 0.000000 19 H 3.802386 3.802755 1.861163 0.000000 20 H 4.981164 4.272142 3.903626 5.419017 0.000000 21 H 4.281234 3.415060 2.290509 3.741990 1.768545 22 H 4.273023 4.981222 3.904512 5.419589 2.281892 23 H 3.416561 4.282618 2.291892 3.743078 2.901972 21 22 23 21 H 0.000000 22 H 2.902115 0.000000 23 H 2.320102 1.768479 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.130976 1.363156 0.112559 2 6 0 0.694808 0.770861 1.427124 3 6 0 2.023735 0.713914 -0.700163 4 6 0 0.694199 -0.769340 1.427682 5 6 0 2.023699 -0.714976 -0.699223 6 6 0 1.130585 -1.363125 0.113946 7 6 0 -0.641646 0.689003 -1.002492 8 6 0 -0.642108 -0.690395 -1.001836 9 8 0 -1.699544 -1.164853 -0.194638 10 8 0 -1.698709 1.164984 -0.195669 11 6 0 -2.379304 0.000556 0.346418 12 1 0 2.595325 -1.241726 -1.456802 13 1 0 2.595250 1.239674 -1.458531 14 1 0 0.958502 -2.436006 0.022468 15 1 0 0.958383 2.435816 0.019713 16 1 0 -0.313739 1.435375 -1.698252 17 1 0 -0.314166 -1.438260 -1.695966 18 1 0 -2.262226 0.000899 1.437478 19 1 0 -3.412543 0.000836 -0.025634 20 1 0 1.390072 -1.140137 2.210169 21 1 0 -0.305466 -1.158648 1.707617 22 1 0 1.391363 1.141753 2.208810 23 1 0 -0.304401 1.161454 1.707298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9003914 1.0919269 1.0151568 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17264 -1.08438 -1.06302 -0.97340 -0.94830 Alpha occ. eigenvalues -- -0.94730 -0.87423 -0.80671 -0.78752 -0.76309 Alpha occ. eigenvalues -- -0.65840 -0.64665 -0.62574 -0.59778 -0.57426 Alpha occ. eigenvalues -- -0.57105 -0.55773 -0.52674 -0.50682 -0.50194 Alpha occ. eigenvalues -- -0.48985 -0.48873 -0.47545 -0.46295 -0.43241 Alpha occ. eigenvalues -- -0.42548 -0.42230 -0.39436 -0.31122 -0.30374 Alpha virt. eigenvalues -- 0.01588 0.01745 0.05809 0.07792 0.08451 Alpha virt. eigenvalues -- 0.10755 0.15039 0.15312 0.15871 0.16918 Alpha virt. eigenvalues -- 0.17711 0.17764 0.18339 0.18446 0.19845 Alpha virt. eigenvalues -- 0.20437 0.20839 0.20866 0.21618 0.21747 Alpha virt. eigenvalues -- 0.22331 0.23068 0.23404 0.23761 0.23979 Alpha virt. eigenvalues -- 0.24099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.085626 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257391 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.203895 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257341 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.203790 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.085847 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.999715 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.999683 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.421572 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.421571 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.792761 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858178 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858159 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.869424 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.869420 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.815794 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.815752 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875489 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.872180 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861731 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.856474 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861735 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.856472 Mulliken charges: 1 1 C -0.085626 2 C -0.257391 3 C -0.203895 4 C -0.257341 5 C -0.203790 6 C -0.085847 7 C 0.000285 8 C 0.000317 9 O -0.421572 10 O -0.421571 11 C 0.207239 12 H 0.141822 13 H 0.141841 14 H 0.130576 15 H 0.130580 16 H 0.184206 17 H 0.184248 18 H 0.124511 19 H 0.127820 20 H 0.138269 21 H 0.143526 22 H 0.138265 23 H 0.143528 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044955 2 C 0.024402 3 C -0.062053 4 C 0.024454 5 C -0.061968 6 C 0.044728 7 C 0.184490 8 C 0.184565 9 O -0.421572 10 O -0.421571 11 C 0.459570 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1889 Y= 0.0000 Z= 0.2614 Tot= 0.3225 N-N= 3.831444777488D+02 E-N=-6.899609918042D+02 KE=-3.755529726012D+01 1|1| IMPERIAL COLLEGE-CHWS-135|FOpt|RPM6|ZDO|C9H12O2|YF2715|15-Dec-201 7|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultra fine||Title Card Required||0,1|C,0.6547579256,0.6101805765,0.128043863 4|C,0.1041890846,0.1723809362,1.4600886165|C,1.3587591864,-0.253393228 4,-0.6705002481|C,-0.2627968201,-1.3228574362,1.5025697613|C,1.0188135 19,-1.6406849797,-0.6306696876|C,0.0058342721,-2.0366656532,0.20363609 62|C,-1.2390836745,0.3493358624,-0.9606853903|C,-1.5676729881,-0.98980 95102,-0.9224830997|O,-2.6989913743,-1.1781803208,-0.0981747964|O,-2.1 439426707,1.0836571105,-0.1626221161|C,-3.0762123671,0.1289261612,0.41 38506141|H,1.4406447877,-2.3074690361,-1.3760586929|H,2.0308575562,0.1 017209711,-1.4453251644|H,-0.4174991933,-3.0396914,0.1421267099|H,0.74 13213415,1.6903689096,0.006772383|H,-0.7504401737,0.9782366891,-1.6778 929349|H,-1.4344436629,-1.8116452576,-1.5973912643|H,-2.950838722,0.12 91208824,1.5039894131|H,-4.0836122904,0.3657440624,0.0463329751|H,0.33 3155106,-1.8286562817,2.2918887173|H,-1.3233470496,-1.4557126662,1.797 2523665|H,0.8772371383,0.3865131111,2.2284167477|H,-0.7703828306,0.796 6363375,1.7337801506||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0078474 |RMSD=7.663e-009|RMSF=4.589e-003|Dipole=-0.0710732,0.0203171,0.1031171 |PG=C01 [X(C9H12O2)]||@ YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 21:23:41 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6547579256,0.6101805765,0.1280438634 C,0,0.1041890846,0.1723809362,1.4600886165 C,0,1.3587591864,-0.2533932284,-0.6705002481 C,0,-0.2627968201,-1.3228574362,1.5025697613 C,0,1.018813519,-1.6406849797,-0.6306696876 C,0,0.0058342721,-2.0366656532,0.2036360962 C,0,-1.2390836745,0.3493358624,-0.9606853903 C,0,-1.5676729881,-0.9898095102,-0.9224830997 O,0,-2.6989913743,-1.1781803208,-0.0981747964 O,0,-2.1439426707,1.0836571105,-0.1626221161 C,0,-3.0762123671,0.1289261612,0.4138506141 H,0,1.4406447877,-2.3074690361,-1.3760586929 H,0,2.0308575562,0.1017209711,-1.4453251644 H,0,-0.4174991933,-3.0396914,0.1421267099 H,0,0.7413213415,1.6903689096,0.006772383 H,0,-0.7504401737,0.9782366891,-1.6778929349 H,0,-1.4344436629,-1.8116452576,-1.5973912643 H,0,-2.950838722,0.1291208824,1.5039894131 H,0,-4.0836122904,0.3657440624,0.0463329751 H,0,0.333155106,-1.8286562817,2.2918887173 H,0,-1.3233470496,-1.4557126662,1.7972523665 H,0,0.8772371383,0.3865131111,2.2284167477 H,0,-0.7703828306,0.7966363375,1.7337801506 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5064 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3708 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.2 frozen, calculate D2E/DX2 analyt! ! R4 R(1,15) 1.0904 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.5402 calculate D2E/DX2 analytically ! ! R6 R(2,22) 1.1108 calculate D2E/DX2 analytically ! ! R7 R(2,23) 1.1088 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.4289 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.0854 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.5063 calculate D2E/DX2 analytically ! ! R11 R(4,20) 1.1109 calculate D2E/DX2 analytically ! ! R12 R(4,21) 1.1087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3708 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.0854 calculate D2E/DX2 analytically ! ! R15 R(6,8) 2.2 frozen, calculate D2E/DX2 analyt! ! R16 R(6,14) 1.0904 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.3794 calculate D2E/DX2 analytically ! ! R18 R(7,10) 1.4124 calculate D2E/DX2 analytically ! ! R19 R(7,15) 2.58 calculate D2E/DX2 analytically ! ! R20 R(7,16) 1.0718 calculate D2E/DX2 analytically ! ! R21 R(8,9) 1.4124 calculate D2E/DX2 analytically ! ! R22 R(8,17) 1.0718 calculate D2E/DX2 analytically ! ! R23 R(9,11) 1.4536 calculate D2E/DX2 analytically ! ! R24 R(10,11) 1.4536 calculate D2E/DX2 analytically ! ! R25 R(11,18) 1.0973 calculate D2E/DX2 analytically ! ! R26 R(11,19) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(18,23) 2.2919 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.3152 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 114.5362 calculate D2E/DX2 analytically ! ! A3 A(3,1,15) 121.2329 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 113.1803 calculate D2E/DX2 analytically ! ! A5 A(1,2,22) 107.5338 calculate D2E/DX2 analytically ! ! A6 A(1,2,23) 110.0552 calculate D2E/DX2 analytically ! ! A7 A(4,2,22) 109.5058 calculate D2E/DX2 analytically ! ! A8 A(4,2,23) 110.5983 calculate D2E/DX2 analytically ! ! A9 A(22,2,23) 105.6444 calculate D2E/DX2 analytically ! ! A10 A(1,3,5) 118.2436 calculate D2E/DX2 analytically ! ! A11 A(1,3,13) 121.8528 calculate D2E/DX2 analytically ! ! A12 A(5,3,13) 119.0025 calculate D2E/DX2 analytically ! ! A13 A(2,4,6) 113.1894 calculate D2E/DX2 analytically ! ! A14 A(2,4,20) 109.4996 calculate D2E/DX2 analytically ! ! A15 A(2,4,21) 110.584 calculate D2E/DX2 analytically ! ! A16 A(6,4,20) 107.5349 calculate D2E/DX2 analytically ! ! A17 A(6,4,21) 110.0601 calculate D2E/DX2 analytically ! ! A18 A(20,4,21) 105.6497 calculate D2E/DX2 analytically ! ! A19 A(3,5,6) 118.2451 calculate D2E/DX2 analytically ! ! A20 A(3,5,12) 119.0008 calculate D2E/DX2 analytically ! ! A21 A(6,5,12) 121.8507 calculate D2E/DX2 analytically ! ! A22 A(4,6,5) 121.3157 calculate D2E/DX2 analytically ! ! A23 A(4,6,14) 114.5385 calculate D2E/DX2 analytically ! ! A24 A(5,6,14) 121.2169 calculate D2E/DX2 analytically ! ! A25 A(8,7,10) 109.6623 calculate D2E/DX2 analytically ! ! A26 A(8,7,15) 132.616 calculate D2E/DX2 analytically ! ! A27 A(8,7,16) 134.1714 calculate D2E/DX2 analytically ! ! A28 A(10,7,15) 90.5526 calculate D2E/DX2 analytically ! ! A29 A(10,7,16) 111.4153 calculate D2E/DX2 analytically ! ! A30 A(15,7,16) 66.1691 calculate D2E/DX2 analytically ! ! A31 A(7,8,9) 109.6606 calculate D2E/DX2 analytically ! ! A32 A(7,8,17) 134.2173 calculate D2E/DX2 analytically ! ! A33 A(9,8,17) 111.3967 calculate D2E/DX2 analytically ! ! A34 A(8,9,11) 107.0684 calculate D2E/DX2 analytically ! ! A35 A(7,10,11) 107.0669 calculate D2E/DX2 analytically ! ! A36 A(9,11,10) 106.5276 calculate D2E/DX2 analytically ! ! A37 A(9,11,18) 108.6899 calculate D2E/DX2 analytically ! ! A38 A(9,11,19) 108.3054 calculate D2E/DX2 analytically ! ! A39 A(10,11,18) 108.6987 calculate D2E/DX2 analytically ! ! A40 A(10,11,19) 108.299 calculate D2E/DX2 analytically ! ! A41 A(18,11,19) 115.9278 calculate D2E/DX2 analytically ! ! A42 A(1,15,7) 57.7144 calculate D2E/DX2 analytically ! ! A43 A(11,18,23) 102.026 calculate D2E/DX2 analytically ! ! A44 A(2,23,18) 124.1715 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -30.3475 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,22) 90.7308 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,23) -154.6616 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,4) 168.7614 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,22) -70.1603 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,23) 44.4473 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,5) 31.7863 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,13) -159.1921 calculate D2E/DX2 analytically ! ! D9 D(15,1,3,5) -168.5959 calculate D2E/DX2 analytically ! ! D10 D(15,1,3,13) 0.4257 calculate D2E/DX2 analytically ! ! D11 D(2,1,15,7) -99.1112 calculate D2E/DX2 analytically ! ! D12 D(3,1,15,7) 99.9804 calculate D2E/DX2 analytically ! ! D13 D(1,2,4,6) 0.0322 calculate D2E/DX2 analytically ! ! D14 D(1,2,4,20) 119.9929 calculate D2E/DX2 analytically ! ! D15 D(1,2,4,21) -123.9878 calculate D2E/DX2 analytically ! ! D16 D(22,2,4,6) -119.9254 calculate D2E/DX2 analytically ! ! D17 D(22,2,4,20) 0.0353 calculate D2E/DX2 analytically ! ! D18 D(22,2,4,21) 116.0546 calculate D2E/DX2 analytically ! ! D19 D(23,2,4,6) 124.0499 calculate D2E/DX2 analytically ! ! D20 D(23,2,4,20) -115.9894 calculate D2E/DX2 analytically ! ! D21 D(23,2,4,21) 0.0299 calculate D2E/DX2 analytically ! ! D22 D(1,2,23,18) 101.2107 calculate D2E/DX2 analytically ! ! D23 D(4,2,23,18) -24.5822 calculate D2E/DX2 analytically ! ! D24 D(22,2,23,18) -142.9858 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 0.0245 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,12) 169.3517 calculate D2E/DX2 analytically ! ! D27 D(13,3,5,6) -169.3171 calculate D2E/DX2 analytically ! ! D28 D(13,3,5,12) 0.0102 calculate D2E/DX2 analytically ! ! D29 D(2,4,6,5) 30.3065 calculate D2E/DX2 analytically ! ! D30 D(2,4,6,14) -168.8471 calculate D2E/DX2 analytically ! ! D31 D(20,4,6,5) -90.7705 calculate D2E/DX2 analytically ! ! D32 D(20,4,6,14) 70.0758 calculate D2E/DX2 analytically ! ! D33 D(21,4,6,5) 154.6124 calculate D2E/DX2 analytically ! ! D34 D(21,4,6,14) -44.5412 calculate D2E/DX2 analytically ! ! D35 D(3,5,6,4) -31.8046 calculate D2E/DX2 analytically ! ! D36 D(3,5,6,14) 168.6216 calculate D2E/DX2 analytically ! ! D37 D(12,5,6,4) 159.1885 calculate D2E/DX2 analytically ! ! D38 D(12,5,6,14) -0.3853 calculate D2E/DX2 analytically ! ! D39 D(10,7,8,9) 0.0041 calculate D2E/DX2 analytically ! ! D40 D(10,7,8,17) 152.6509 calculate D2E/DX2 analytically ! ! D41 D(15,7,8,9) 110.0434 calculate D2E/DX2 analytically ! ! D42 D(15,7,8,17) -97.3098 calculate D2E/DX2 analytically ! ! D43 D(16,7,8,9) -152.5814 calculate D2E/DX2 analytically ! ! D44 D(16,7,8,17) 0.0654 calculate D2E/DX2 analytically ! ! D45 D(8,7,10,11) 0.7305 calculate D2E/DX2 analytically ! ! D46 D(15,7,10,11) -135.5295 calculate D2E/DX2 analytically ! ! D47 D(16,7,10,11) 159.9532 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,1) 0.9576 calculate D2E/DX2 analytically ! ! D49 D(10,7,15,1) 118.7403 calculate D2E/DX2 analytically ! ! D50 D(16,7,15,1) -127.999 calculate D2E/DX2 analytically ! ! D51 D(7,8,9,11) -0.7369 calculate D2E/DX2 analytically ! ! D52 D(17,8,9,11) -160.0242 calculate D2E/DX2 analytically ! ! D53 D(8,9,11,10) 1.1563 calculate D2E/DX2 analytically ! ! D54 D(8,9,11,18) -115.8061 calculate D2E/DX2 analytically ! ! D55 D(8,9,11,19) 117.4603 calculate D2E/DX2 analytically ! ! D56 D(7,10,11,9) -1.1539 calculate D2E/DX2 analytically ! ! D57 D(7,10,11,18) 115.8027 calculate D2E/DX2 analytically ! ! D58 D(7,10,11,19) -117.4621 calculate D2E/DX2 analytically ! ! D59 D(9,11,18,23) 88.9831 calculate D2E/DX2 analytically ! ! D60 D(10,11,18,23) -26.5825 calculate D2E/DX2 analytically ! ! D61 D(19,11,18,23) -148.7989 calculate D2E/DX2 analytically ! ! D62 D(11,18,23,2) -70.3415 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654758 0.610181 0.128044 2 6 0 0.104189 0.172381 1.460089 3 6 0 1.358759 -0.253393 -0.670500 4 6 0 -0.262797 -1.322857 1.502570 5 6 0 1.018814 -1.640685 -0.630670 6 6 0 0.005834 -2.036666 0.203636 7 6 0 -1.239084 0.349336 -0.960685 8 6 0 -1.567673 -0.989810 -0.922483 9 8 0 -2.698991 -1.178180 -0.098175 10 8 0 -2.143943 1.083657 -0.162622 11 6 0 -3.076212 0.128926 0.413851 12 1 0 1.440645 -2.307469 -1.376059 13 1 0 2.030858 0.101721 -1.445325 14 1 0 -0.417499 -3.039691 0.142127 15 1 0 0.741321 1.690369 0.006772 16 1 0 -0.750440 0.978237 -1.677893 17 1 0 -1.434444 -1.811645 -1.597391 18 1 0 -2.950839 0.129121 1.503989 19 1 0 -4.083612 0.365744 0.046333 20 1 0 0.333155 -1.828656 2.291889 21 1 0 -1.323347 -1.455713 1.797252 22 1 0 0.877237 0.386513 2.228417 23 1 0 -0.770383 0.796636 1.733780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506366 0.000000 3 C 1.370785 2.508912 0.000000 4 C 2.543200 1.540202 2.914692 0.000000 5 C 2.403035 2.914621 1.428890 2.508834 0.000000 6 C 2.726282 2.543272 2.403036 1.506291 1.370764 7 C 2.200002 2.774138 2.682588 3.133208 3.027737 8 C 2.933049 3.134080 3.028169 2.773897 2.683041 9 O 3.807498 3.479946 4.200967 2.918623 3.784116 10 O 2.853312 2.918512 3.783459 3.478920 4.200492 11 C 3.772722 3.348351 4.581589 3.347879 4.581679 12 H 3.375296 3.997437 2.173418 3.486786 1.085425 13 H 2.151202 3.486900 1.085438 3.997544 2.173448 14 H 3.804142 3.510925 3.402780 2.195964 2.148820 15 H 1.090416 2.195986 2.148986 3.510726 3.402830 16 H 2.317640 3.350630 2.642059 3.955777 3.329517 17 H 3.634162 3.956253 3.330054 3.349840 2.642395 18 H 3.889084 3.055649 4.842247 3.055129 4.842223 19 H 4.745374 4.424226 5.524182 4.423871 5.524386 20 H 3.276214 2.179098 3.508428 1.110863 3.007791 21 H 3.311657 2.191399 3.837847 1.108718 3.378570 22 H 2.123933 1.110758 3.007501 2.179100 3.507699 23 H 2.155036 1.108818 3.378812 2.191656 3.838278 6 7 8 9 10 6 C 0.000000 7 C 2.932315 0.000000 8 C 2.199995 1.379399 0.000000 9 O 2.853799 2.282227 1.412391 0.000000 10 O 3.806849 1.412410 2.282266 2.329837 0.000000 11 C 3.772663 2.304988 2.305005 1.453614 1.453602 12 H 2.151151 3.796326 3.315408 4.477150 5.081479 13 H 3.375276 3.314921 3.796607 5.081775 4.476436 14 H 1.090438 3.657417 2.580370 2.954348 4.480567 15 H 3.804009 2.579990 3.657640 4.480551 2.953226 16 H 3.633420 1.071763 2.260911 3.307944 2.061312 17 H 2.317053 2.261283 1.071758 2.061070 3.308282 18 H 3.888890 3.008857 3.008807 2.083121 2.083222 19 H 4.745513 3.017565 3.017628 2.078884 2.078793 20 H 2.123960 4.218391 3.827401 3.915282 4.543369 21 H 2.154958 3.297199 2.770148 2.358403 3.311025 22 H 3.275801 3.827606 4.219007 4.544305 3.915432 23 H 3.312319 2.771264 3.298908 3.312928 2.359108 11 12 13 14 15 11 C 0.000000 12 H 5.435236 0.000000 13 H 5.435020 2.481400 0.000000 14 H 4.145205 2.508732 4.287531 0.000000 15 H 4.144560 4.287655 2.509042 4.871823 0.000000 16 H 3.241286 3.960785 2.925403 4.423468 2.360208 17 H 3.241345 2.925912 3.961364 2.359703 4.423957 18 H 1.097325 5.789367 5.789344 4.279468 4.279159 19 H 1.098183 6.299737 6.299325 5.004653 5.003617 20 H 4.356942 3.861299 4.536002 2.579063 4.215673 21 H 2.738141 4.293605 4.918394 2.463532 4.167314 22 H 4.357610 4.535109 3.861130 4.215190 2.579577 23 H 2.739507 4.918863 4.293782 4.168369 2.463039 16 17 18 19 20 16 H 0.000000 17 H 2.873636 0.000000 18 H 3.960698 3.960377 0.000000 19 H 3.802386 3.802755 1.861163 0.000000 20 H 4.981164 4.272142 3.903626 5.419017 0.000000 21 H 4.281234 3.415060 2.290509 3.741990 1.768545 22 H 4.273023 4.981222 3.904512 5.419589 2.281892 23 H 3.416561 4.282618 2.291892 3.743078 2.901972 21 22 23 21 H 0.000000 22 H 2.902115 0.000000 23 H 2.320102 1.768479 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] 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 1.130976 1.363156 0.112559 2 6 0 0.694808 0.770861 1.427124 3 6 0 2.023735 0.713914 -0.700163 4 6 0 0.694199 -0.769340 1.427682 5 6 0 2.023699 -0.714976 -0.699223 6 6 0 1.130585 -1.363125 0.113946 7 6 0 -0.641646 0.689003 -1.002492 8 6 0 -0.642108 -0.690395 -1.001836 9 8 0 -1.699544 -1.164853 -0.194638 10 8 0 -1.698709 1.164984 -0.195669 11 6 0 -2.379304 0.000556 0.346418 12 1 0 2.595325 -1.241726 -1.456802 13 1 0 2.595250 1.239674 -1.458531 14 1 0 0.958502 -2.436006 0.022468 15 1 0 0.958383 2.435816 0.019713 16 1 0 -0.313739 1.435375 -1.698252 17 1 0 -0.314166 -1.438260 -1.695966 18 1 0 -2.262226 0.000899 1.437478 19 1 0 -3.412543 0.000836 -0.025634 20 1 0 1.390072 -1.140137 2.210169 21 1 0 -0.305466 -1.158648 1.707617 22 1 0 1.391363 1.141753 2.208810 23 1 0 -0.304401 1.161454 1.707298 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9003914 1.0919269 1.0151568 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.1444777488 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\yf2715\Desktop\computational\EXERCUSE 2\exoTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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(RPM6) = -0.784738358368E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.46D-01 Max=3.99D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.08D-02 Max=2.84D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.57D-03 Max=5.44D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=7.39D-04 Max=5.72D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=1.38D-04 Max=1.69D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=3.15D-05 Max=4.41D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=5.74D-06 Max=6.60D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=7.45D-07 Max=6.14D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 44 RMS=1.08D-07 Max=1.04D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=2.97D-08 Max=3.37D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.56D-09 Max=5.95D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 79.19 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17264 -1.08438 -1.06302 -0.97340 -0.94830 Alpha occ. eigenvalues -- -0.94730 -0.87423 -0.80671 -0.78752 -0.76309 Alpha occ. eigenvalues -- -0.65840 -0.64665 -0.62574 -0.59778 -0.57426 Alpha occ. eigenvalues -- -0.57105 -0.55773 -0.52674 -0.50682 -0.50194 Alpha occ. eigenvalues -- -0.48985 -0.48873 -0.47545 -0.46295 -0.43241 Alpha occ. eigenvalues -- -0.42548 -0.42230 -0.39436 -0.31122 -0.30374 Alpha virt. eigenvalues -- 0.01588 0.01745 0.05809 0.07792 0.08451 Alpha virt. eigenvalues -- 0.10755 0.15039 0.15312 0.15871 0.16918 Alpha virt. eigenvalues -- 0.17711 0.17764 0.18339 0.18446 0.19845 Alpha virt. eigenvalues -- 0.20437 0.20839 0.20866 0.21618 0.21747 Alpha virt. eigenvalues -- 0.22331 0.23068 0.23404 0.23761 0.23979 Alpha virt. eigenvalues -- 0.24099 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.085626 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.257391 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.203895 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257341 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.203790 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.085847 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.999715 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.999683 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.421572 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.421571 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.792761 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858178 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858159 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.869424 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.869420 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.815794 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.815752 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875489 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.872180 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.861731 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.856474 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861735 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.856472 Mulliken charges: 1 1 C -0.085626 2 C -0.257391 3 C -0.203895 4 C -0.257341 5 C -0.203790 6 C -0.085847 7 C 0.000285 8 C 0.000317 9 O -0.421572 10 O -0.421571 11 C 0.207239 12 H 0.141822 13 H 0.141841 14 H 0.130576 15 H 0.130580 16 H 0.184206 17 H 0.184248 18 H 0.124511 19 H 0.127820 20 H 0.138269 21 H 0.143526 22 H 0.138265 23 H 0.143528 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044955 2 C 0.024402 3 C -0.062053 4 C 0.024454 5 C -0.061968 6 C 0.044728 7 C 0.184490 8 C 0.184565 9 O -0.421572 10 O -0.421571 11 C 0.459570 APT charges: 1 1 C -0.028163 2 C -0.265773 3 C -0.261553 4 C -0.265737 5 C -0.261208 6 C -0.028385 7 C 0.137568 8 C 0.137667 9 O -0.597532 10 O -0.597393 11 C 0.393782 12 H 0.167420 13 H 0.167440 14 H 0.130724 15 H 0.130733 16 H 0.168015 17 H 0.168113 18 H 0.071699 19 H 0.099658 20 H 0.131795 21 H 0.134599 22 H 0.131800 23 H 0.134612 Sum of APT charges = -0.00012 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.102571 2 C 0.000639 3 C -0.094113 4 C 0.000658 5 C -0.093788 6 C 0.102339 7 C 0.305584 8 C 0.305780 9 O -0.597532 10 O -0.597393 11 C 0.565140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1889 Y= 0.0000 Z= 0.2614 Tot= 0.3225 N-N= 3.831444777488D+02 E-N=-6.899609918038D+02 KE=-3.755529726179D+01 Exact polarizability: 90.012 -0.001 86.655 -14.311 -0.006 60.912 Approx polarizability: 70.289 0.002 82.607 -16.743 -0.011 46.093 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 --- -578.4411 -57.7817 -50.6240 -22.3256 0.0151 0.0166 Low frequencies --- 0.0230 71.3577 162.7320 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 16.6117098 6.0278141 13.7073896 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 -- -578.4411 69.8133 162.3868 Red. masses -- 6.9414 4.2822 2.7605 Frc consts -- 1.3684 0.0123 0.0429 IR Inten -- 2.7947 0.0390 7.2360 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.09 0.15 0.13 0.03 -0.06 -0.06 0.00 0.01 2 6 0.01 0.00 -0.01 0.07 0.14 -0.04 -0.09 0.00 0.00 3 6 -0.01 0.08 0.03 0.06 -0.09 -0.04 -0.04 0.00 0.04 4 6 0.01 0.00 -0.01 -0.07 0.14 0.04 -0.08 0.00 0.00 5 6 -0.01 -0.08 0.03 -0.06 -0.09 0.04 -0.04 0.00 0.04 6 6 0.32 -0.09 0.15 -0.13 0.03 0.06 -0.06 0.00 0.01 7 6 -0.27 -0.09 -0.21 -0.03 0.09 0.09 0.00 0.00 -0.11 8 6 -0.27 0.08 -0.21 0.03 0.09 -0.09 0.00 0.00 -0.11 9 8 -0.03 -0.01 0.01 0.03 -0.07 -0.19 0.04 0.00 -0.05 10 8 -0.03 0.01 0.01 -0.03 -0.07 0.19 0.04 0.00 -0.05 11 6 -0.04 0.00 0.02 0.00 -0.17 0.00 0.24 0.00 0.20 12 1 -0.12 0.05 -0.14 -0.09 -0.18 0.08 -0.02 0.00 0.05 13 1 -0.12 -0.05 -0.14 0.09 -0.18 -0.08 -0.02 0.00 0.05 14 1 0.15 -0.06 0.10 -0.23 0.04 0.12 -0.07 0.00 0.00 15 1 0.15 0.06 0.10 0.23 0.04 -0.12 -0.07 0.00 0.00 16 1 0.23 0.09 0.24 -0.08 0.21 0.19 -0.01 0.00 -0.11 17 1 0.23 -0.09 0.24 0.08 0.21 -0.19 -0.01 0.00 -0.11 18 1 -0.02 0.00 0.01 0.00 -0.35 0.00 0.64 0.00 0.16 19 1 -0.04 0.00 0.02 0.00 -0.14 0.00 0.11 0.00 0.58 20 1 -0.09 0.02 0.11 -0.09 0.12 0.05 -0.09 0.01 0.01 21 1 -0.02 0.00 -0.14 -0.10 0.24 0.07 -0.08 -0.02 0.00 22 1 -0.09 -0.02 0.11 0.09 0.12 -0.05 -0.09 -0.01 0.01 23 1 -0.02 0.00 -0.13 0.10 0.24 -0.07 -0.08 0.02 0.00 4 5 6 A A A Frequencies -- 181.2885 195.0387 213.5694 Red. masses -- 4.5562 3.8803 4.1495 Frc consts -- 0.0882 0.0870 0.1115 IR Inten -- 0.3631 0.1759 11.5118 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.11 0.15 0.08 -0.03 0.03 0.00 0.00 0.08 2 6 0.02 0.06 0.05 -0.10 -0.03 -0.03 0.19 0.00 0.14 3 6 0.11 0.06 0.09 0.05 -0.08 0.04 -0.09 0.00 -0.03 4 6 -0.02 0.06 -0.05 0.10 -0.03 0.03 0.19 0.00 0.14 5 6 -0.11 0.06 -0.09 -0.05 -0.08 -0.04 -0.09 0.00 -0.03 6 6 -0.23 0.11 -0.15 -0.08 -0.04 -0.03 0.00 0.00 0.08 7 6 0.01 -0.15 -0.04 -0.07 0.13 -0.01 0.03 0.00 0.02 8 6 -0.01 -0.15 0.04 0.07 0.13 0.01 0.03 0.00 0.02 9 8 -0.06 -0.07 0.07 0.20 0.03 0.12 -0.13 0.00 -0.18 10 8 0.06 -0.07 -0.07 -0.20 0.03 -0.12 -0.13 0.00 -0.19 11 6 0.00 -0.02 0.00 0.00 -0.04 0.00 0.01 0.00 0.00 12 1 -0.20 0.06 -0.15 -0.13 -0.09 -0.09 -0.20 0.00 -0.11 13 1 0.20 0.06 0.15 0.13 -0.09 0.09 -0.20 0.00 -0.11 14 1 -0.30 0.12 -0.18 -0.18 -0.02 -0.05 -0.03 0.01 0.10 15 1 0.30 0.12 0.18 0.18 -0.02 0.05 -0.03 -0.01 0.10 16 1 0.22 -0.16 0.07 -0.04 0.19 0.07 0.07 0.00 0.03 17 1 -0.22 -0.16 -0.06 0.04 0.19 -0.07 0.07 0.01 0.03 18 1 0.00 0.04 0.00 0.00 0.08 0.00 0.30 0.00 -0.03 19 1 0.00 0.02 0.00 0.00 -0.24 0.00 -0.08 0.00 0.26 20 1 0.10 0.00 -0.19 0.32 0.10 -0.10 0.30 -0.01 0.04 21 1 0.01 0.08 0.09 0.21 -0.14 0.25 0.22 0.01 0.27 22 1 -0.10 0.00 0.19 -0.32 0.10 0.10 0.31 0.00 0.04 23 1 -0.01 0.08 -0.09 -0.21 -0.14 -0.25 0.23 -0.01 0.27 7 8 9 A A A Frequencies -- 226.2522 233.2609 352.7445 Red. masses -- 2.2343 4.2961 2.8423 Frc consts -- 0.0674 0.1377 0.2084 IR Inten -- 0.0879 3.2740 2.4498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.02 0.07 -0.01 -0.07 -0.10 -0.02 -0.06 2 6 -0.16 0.01 -0.06 -0.02 0.00 -0.10 0.11 0.00 0.02 3 6 0.02 -0.01 0.02 0.21 0.00 0.06 0.09 0.00 0.13 4 6 0.16 0.01 0.06 -0.02 0.00 -0.10 0.11 0.00 0.02 5 6 -0.02 -0.01 -0.02 0.21 0.00 0.06 0.09 0.00 0.13 6 6 0.02 -0.01 0.02 0.07 0.01 -0.07 -0.10 0.02 -0.06 7 6 0.03 -0.02 0.01 -0.03 0.00 0.12 -0.12 0.00 -0.13 8 6 -0.03 -0.02 -0.01 -0.03 0.00 0.12 -0.12 0.00 -0.13 9 8 -0.10 0.01 -0.09 -0.19 0.01 -0.07 0.01 0.00 0.03 10 8 0.09 0.01 0.08 -0.19 -0.01 -0.07 0.01 0.00 0.03 11 6 0.00 0.02 0.00 -0.04 0.00 0.14 -0.03 0.00 -0.02 12 1 -0.07 0.00 -0.07 0.34 0.00 0.17 0.19 0.01 0.20 13 1 0.07 0.00 0.07 0.34 0.01 0.17 0.19 -0.01 0.20 14 1 -0.01 0.00 0.03 0.09 0.01 -0.10 -0.27 0.06 -0.16 15 1 0.01 0.00 -0.03 0.09 -0.01 -0.10 -0.27 -0.06 -0.16 16 1 0.02 -0.03 -0.01 0.01 0.00 0.13 -0.12 0.00 -0.13 17 1 -0.02 -0.03 0.01 0.01 0.00 0.13 -0.12 0.00 -0.13 18 1 0.00 -0.06 0.00 0.28 0.00 0.11 -0.10 0.00 -0.01 19 1 0.00 0.13 0.00 -0.14 0.00 0.44 0.00 0.00 -0.09 20 1 0.42 0.23 -0.07 -0.07 0.00 -0.06 0.30 0.01 -0.14 21 1 0.30 -0.16 0.28 -0.03 -0.01 -0.15 0.18 0.00 0.23 22 1 -0.42 0.23 0.07 -0.06 -0.01 -0.06 0.30 -0.01 -0.14 23 1 -0.30 -0.16 -0.28 -0.03 0.02 -0.15 0.18 0.00 0.23 10 11 12 A A A Frequencies -- 460.7825 517.0731 558.8047 Red. masses -- 2.1992 5.6791 5.5217 Frc consts -- 0.2751 0.8946 1.0159 IR Inten -- 0.7388 0.1371 0.0131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 -0.07 -0.10 -0.06 0.12 0.04 0.03 -0.05 2 6 0.01 0.01 -0.03 -0.06 0.22 0.20 0.01 -0.07 -0.08 3 6 0.14 0.02 0.12 -0.12 -0.17 0.14 0.01 0.08 -0.13 4 6 -0.01 0.01 0.03 0.06 0.22 -0.20 -0.01 -0.07 0.08 5 6 -0.14 0.02 -0.12 0.12 -0.17 -0.14 -0.01 0.08 0.13 6 6 0.08 -0.02 0.07 0.10 -0.06 -0.12 -0.04 0.03 0.05 7 6 0.05 0.00 0.04 0.12 -0.01 0.13 0.27 -0.01 0.28 8 6 -0.05 0.00 -0.04 -0.12 -0.01 -0.13 -0.27 -0.01 -0.28 9 8 0.01 -0.01 0.01 0.02 -0.01 0.04 0.04 -0.03 0.09 10 8 -0.01 -0.01 -0.01 -0.02 -0.01 -0.04 -0.04 -0.03 -0.09 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 12 1 -0.45 0.07 -0.39 0.23 -0.04 -0.12 0.09 0.00 0.25 13 1 0.45 0.07 0.39 -0.23 -0.04 0.12 -0.09 0.00 -0.25 14 1 0.08 -0.02 0.09 -0.03 -0.04 0.07 -0.07 0.05 -0.08 15 1 -0.08 -0.02 -0.09 0.03 -0.04 -0.07 0.07 0.05 0.08 16 1 -0.01 -0.02 -0.01 0.12 0.01 0.13 0.26 0.04 0.31 17 1 0.01 -0.02 0.01 -0.12 0.01 -0.13 -0.26 0.04 -0.30 18 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 20 1 -0.16 0.01 0.16 0.04 0.17 -0.19 0.08 -0.02 0.03 21 1 -0.07 0.04 -0.12 0.04 0.18 -0.28 0.03 -0.08 0.18 22 1 0.16 0.01 -0.16 -0.04 0.17 0.19 -0.08 -0.02 -0.03 23 1 0.07 0.04 0.12 -0.04 0.18 0.28 -0.03 -0.08 -0.18 13 14 15 A A A Frequencies -- 564.8331 694.2628 772.1536 Red. masses -- 5.8617 6.7441 1.1515 Frc consts -- 1.1018 1.9152 0.4045 IR Inten -- 3.8843 1.0309 89.4991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.35 -0.03 0.00 0.02 0.00 -0.01 0.02 -0.01 2 6 0.06 0.04 -0.18 0.02 0.00 0.00 0.06 0.01 0.01 3 6 -0.14 0.03 0.16 -0.01 0.00 0.01 0.02 0.00 0.04 4 6 0.06 -0.04 -0.18 0.02 0.00 0.00 0.06 -0.01 0.01 5 6 -0.14 -0.03 0.16 -0.01 0.00 0.01 0.02 0.00 0.04 6 6 -0.03 -0.35 -0.03 0.00 -0.02 0.00 -0.01 -0.02 -0.01 7 6 0.06 0.00 0.07 0.14 -0.02 -0.14 0.01 0.00 0.01 8 6 0.06 0.00 0.07 0.14 0.02 -0.14 0.01 0.00 0.01 9 8 0.01 0.00 -0.01 0.00 0.36 0.01 0.00 0.00 0.00 10 8 0.01 0.01 -0.01 0.00 -0.36 0.01 0.00 0.00 0.00 11 6 0.02 0.00 -0.01 -0.22 0.00 0.17 0.00 0.00 0.00 12 1 0.01 0.19 0.12 0.01 0.01 0.02 -0.22 0.05 -0.19 13 1 0.01 -0.19 0.12 0.01 -0.01 0.02 -0.22 -0.05 -0.19 14 1 0.03 -0.34 -0.03 0.04 -0.03 0.04 -0.28 0.05 -0.18 15 1 0.03 0.34 -0.03 0.05 0.03 0.04 -0.28 -0.05 -0.18 16 1 0.10 -0.01 0.08 -0.16 0.33 0.11 -0.04 -0.04 -0.05 17 1 0.10 0.01 0.08 -0.16 -0.33 0.11 -0.04 0.04 -0.05 18 1 0.02 0.00 -0.01 -0.33 0.00 0.20 0.01 0.00 0.00 19 1 0.02 0.00 -0.01 -0.25 0.00 0.21 0.00 0.00 0.02 20 1 0.17 0.12 -0.20 -0.02 -0.03 0.02 -0.27 -0.21 0.18 21 1 0.09 0.05 0.03 -0.02 0.04 -0.04 -0.12 0.20 -0.29 22 1 0.17 -0.12 -0.20 -0.02 0.03 0.02 -0.27 0.21 0.18 23 1 0.09 -0.05 0.03 -0.02 -0.04 -0.04 -0.13 -0.20 -0.29 16 17 18 A A A Frequencies -- 778.9342 795.8897 823.1675 Red. masses -- 6.2009 1.1765 2.3093 Frc consts -- 2.2167 0.4391 0.9220 IR Inten -- 5.6415 6.0354 6.8941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.02 -0.01 0.02 0.00 -0.04 0.12 -0.02 2 6 -0.01 -0.02 -0.03 0.06 -0.01 0.02 -0.03 -0.04 -0.10 3 6 -0.05 -0.04 0.02 -0.04 -0.02 -0.03 -0.11 -0.07 0.06 4 6 0.01 -0.02 0.03 0.06 0.01 0.02 0.03 -0.04 0.10 5 6 0.05 -0.04 -0.02 -0.04 0.02 -0.03 0.11 -0.07 -0.06 6 6 0.03 0.05 0.02 -0.01 -0.02 0.00 0.04 0.12 0.02 7 6 0.15 0.27 -0.16 -0.01 0.02 -0.02 -0.06 -0.06 0.03 8 6 -0.15 0.27 0.16 -0.01 -0.02 -0.02 0.06 -0.06 -0.03 9 8 -0.16 -0.16 0.11 -0.01 -0.01 0.00 0.01 0.02 -0.01 10 8 0.16 -0.16 -0.11 -0.01 0.01 0.00 -0.01 0.02 0.01 11 6 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.04 0.00 12 1 -0.01 -0.02 -0.07 0.32 -0.04 0.28 -0.03 -0.05 -0.16 13 1 0.01 -0.02 0.06 0.32 0.04 0.28 0.04 -0.05 0.17 14 1 -0.28 0.12 -0.17 0.27 -0.08 0.18 -0.37 0.20 -0.18 15 1 0.28 0.12 0.17 0.27 0.08 0.18 0.37 0.20 0.18 16 1 0.14 0.27 -0.17 -0.19 -0.05 -0.18 0.16 0.05 0.25 17 1 -0.14 0.27 0.17 -0.19 0.05 -0.18 -0.16 0.06 -0.26 18 1 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 1 0.00 0.12 0.00 0.00 0.00 0.01 0.00 0.04 0.00 20 1 -0.09 -0.04 0.10 -0.17 -0.17 0.12 -0.17 -0.06 0.24 21 1 -0.02 -0.03 -0.07 -0.08 0.16 -0.17 -0.04 -0.05 -0.11 22 1 0.09 -0.04 -0.10 -0.17 0.17 0.12 0.17 -0.06 -0.24 23 1 0.02 -0.03 0.06 -0.08 -0.16 -0.17 0.04 -0.05 0.11 19 20 21 A A A Frequencies -- 860.7213 880.2265 921.3805 Red. masses -- 1.2408 1.1217 1.8335 Frc consts -- 0.5416 0.5121 0.9171 IR Inten -- 23.4205 31.7741 4.1829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.03 -0.02 -0.01 0.01 0.10 0.00 2 6 -0.01 0.02 0.00 0.02 -0.01 0.00 0.06 -0.04 -0.05 3 6 0.02 0.02 -0.01 -0.04 0.01 -0.03 0.01 -0.05 0.13 4 6 0.01 0.02 0.00 0.02 0.01 0.00 -0.06 -0.04 0.05 5 6 -0.02 0.02 0.01 -0.04 -0.01 -0.03 -0.01 -0.05 -0.13 6 6 0.01 -0.05 0.01 -0.03 0.02 -0.01 -0.01 0.10 0.00 7 6 -0.06 0.00 -0.02 -0.01 -0.02 0.01 0.01 0.01 0.00 8 6 0.06 0.00 0.02 -0.01 0.02 0.01 -0.01 0.01 0.00 9 8 -0.03 -0.01 0.02 0.01 0.00 0.00 0.00 0.01 0.00 10 8 0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 11 6 0.00 -0.01 0.00 0.02 0.00 0.00 0.00 -0.03 0.00 12 1 0.02 0.03 0.04 0.23 -0.05 0.21 0.29 -0.09 0.15 13 1 -0.02 0.03 -0.04 0.23 0.05 0.21 -0.29 -0.09 -0.15 14 1 0.16 -0.07 0.07 -0.20 0.05 -0.05 0.43 -0.01 0.31 15 1 -0.16 -0.07 -0.07 -0.20 -0.05 -0.05 -0.43 -0.02 -0.31 16 1 0.42 0.24 0.46 0.38 0.16 0.39 0.06 -0.01 0.00 17 1 -0.42 0.24 -0.46 0.38 -0.16 0.39 -0.06 -0.01 -0.01 18 1 0.00 0.04 0.00 0.02 0.00 0.00 0.00 -0.02 0.00 19 1 0.00 0.08 0.00 0.02 0.00 -0.01 0.00 -0.02 0.00 20 1 -0.01 0.05 0.02 -0.06 -0.11 0.00 0.07 -0.05 -0.07 21 1 0.00 0.02 -0.02 -0.04 0.10 -0.05 0.01 -0.07 0.20 22 1 0.01 0.05 -0.02 -0.06 0.11 0.00 -0.07 -0.05 0.07 23 1 0.00 0.02 0.02 -0.04 -0.10 -0.05 -0.01 -0.07 -0.20 22 23 24 A A A Frequencies -- 949.1243 957.4939 979.9723 Red. masses -- 1.4380 1.4723 2.1910 Frc consts -- 0.7633 0.7953 1.2397 IR Inten -- 0.7164 1.3668 43.4312 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 0.02 -0.01 -0.04 0.00 0.00 -0.01 0.00 2 6 -0.03 0.05 0.05 -0.06 0.01 -0.03 -0.01 0.00 -0.01 3 6 -0.02 0.01 -0.06 0.10 0.03 0.07 -0.01 0.00 -0.02 4 6 -0.03 -0.05 0.05 0.06 0.01 0.03 0.01 0.00 0.01 5 6 -0.02 -0.01 -0.06 -0.10 0.03 -0.07 0.01 0.00 0.02 6 6 0.06 -0.06 0.02 0.01 -0.04 0.00 0.00 -0.01 0.00 7 6 0.01 -0.01 0.02 0.00 -0.01 -0.01 0.03 -0.01 -0.03 8 6 0.01 0.01 0.02 0.00 -0.01 0.01 -0.03 -0.01 0.03 9 8 0.01 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.13 -0.01 10 8 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.13 0.01 11 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 -0.23 0.00 12 1 0.28 -0.02 0.17 0.44 -0.01 0.37 -0.04 0.02 -0.04 13 1 0.28 0.02 0.17 -0.44 -0.01 -0.37 0.04 0.02 0.04 14 1 -0.40 0.05 -0.31 -0.24 0.02 -0.13 -0.01 0.00 -0.03 15 1 -0.40 -0.06 -0.31 0.24 0.02 0.13 0.01 0.00 0.03 16 1 -0.12 -0.15 -0.20 -0.02 -0.03 -0.04 0.45 -0.31 -0.13 17 1 -0.12 0.15 -0.20 0.02 -0.03 0.04 -0.45 -0.31 0.13 18 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.16 0.00 19 1 -0.02 0.00 0.02 0.00 -0.02 0.00 0.00 -0.49 0.00 20 1 0.01 0.09 0.08 -0.13 0.03 0.17 -0.03 0.01 0.04 21 1 0.02 -0.16 0.05 -0.02 0.04 -0.15 0.00 0.02 -0.02 22 1 0.01 -0.09 0.08 0.13 0.03 -0.17 0.03 0.01 -0.04 23 1 0.02 0.16 0.05 0.02 0.04 0.15 0.00 0.02 0.02 25 26 27 A A A Frequencies -- 987.2910 998.4243 1013.6743 Red. masses -- 1.4940 2.4602 1.6923 Frc consts -- 0.8580 1.4449 1.0245 IR Inten -- 1.9724 9.7692 2.1768 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.02 0.07 -0.10 0.07 0.07 0.01 2 6 0.00 -0.01 -0.01 -0.04 0.16 0.14 -0.13 -0.01 0.04 3 6 0.00 0.00 0.00 0.04 -0.02 -0.01 0.02 -0.02 -0.05 4 6 0.00 0.01 -0.01 -0.04 -0.16 0.14 0.13 -0.01 -0.04 5 6 0.00 0.00 0.00 0.04 0.02 -0.01 -0.02 -0.02 0.05 6 6 0.00 0.01 0.00 -0.02 -0.07 -0.10 -0.07 0.07 -0.01 7 6 0.00 0.00 0.00 -0.01 0.01 -0.02 0.01 0.01 0.01 8 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.01 -0.01 9 8 0.03 0.00 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 10 8 0.03 0.00 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 11 6 -0.12 0.00 -0.15 0.02 0.00 -0.03 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 -0.01 0.14 -0.15 -0.13 -0.21 0.09 13 1 0.00 0.01 0.00 -0.01 -0.14 -0.15 0.13 -0.20 -0.09 14 1 -0.01 0.00 0.02 0.36 -0.12 -0.23 0.25 -0.02 0.25 15 1 -0.01 0.00 0.02 0.36 0.12 -0.23 -0.25 -0.02 -0.25 16 1 0.00 0.00 0.00 0.07 0.20 0.22 -0.02 -0.02 -0.03 17 1 0.00 0.00 0.00 0.07 -0.20 0.22 0.02 -0.02 0.03 18 1 0.67 0.00 -0.17 0.08 0.00 -0.03 0.00 0.01 0.00 19 1 -0.33 0.00 0.61 0.00 0.00 0.02 0.00 0.00 0.00 20 1 0.01 0.01 -0.01 -0.04 -0.26 0.04 -0.16 -0.13 0.13 21 1 0.00 0.01 0.00 -0.03 -0.12 0.09 0.02 -0.13 -0.45 22 1 0.01 -0.01 -0.01 -0.04 0.26 0.04 0.16 -0.13 -0.13 23 1 0.00 -0.01 0.00 -0.03 0.12 0.09 -0.02 -0.13 0.44 28 29 30 A A A Frequencies -- 1027.0118 1046.8062 1052.2943 Red. masses -- 1.0529 1.8497 2.3406 Frc consts -- 0.6543 1.1942 1.5271 IR Inten -- 0.1606 38.1839 7.2758 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.02 0.07 -0.07 0.11 2 6 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.04 0.02 -0.13 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.04 0.02 0.13 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 6 6 0.00 0.00 0.00 0.02 0.00 0.02 -0.07 -0.07 -0.11 7 6 0.00 0.00 0.02 0.00 0.03 0.01 0.07 0.01 -0.05 8 6 0.00 0.00 -0.02 0.00 -0.03 0.01 -0.07 0.01 0.05 9 8 -0.02 -0.01 -0.02 -0.06 0.05 0.04 0.04 -0.03 -0.04 10 8 0.02 -0.01 0.02 -0.06 -0.05 0.04 -0.04 -0.03 0.04 11 6 0.00 0.02 0.00 0.18 0.00 -0.15 0.00 0.08 0.00 12 1 0.00 -0.01 0.01 0.02 -0.01 0.03 0.06 0.29 -0.21 13 1 0.00 -0.01 -0.01 0.02 0.01 0.03 -0.06 0.29 0.21 14 1 0.00 0.00 0.00 -0.11 0.03 -0.02 0.24 -0.12 0.06 15 1 0.00 0.00 0.00 -0.11 -0.03 -0.02 -0.24 -0.12 -0.06 16 1 -0.05 0.04 0.04 -0.44 0.40 0.19 0.04 0.01 -0.04 17 1 0.04 0.04 -0.04 -0.44 -0.40 0.19 -0.04 0.00 0.04 18 1 0.00 0.76 0.00 0.17 0.00 -0.12 0.00 -0.01 0.00 19 1 0.00 -0.64 0.00 0.14 0.00 -0.13 0.00 -0.12 0.00 20 1 0.01 0.00 -0.01 -0.01 0.11 0.05 -0.19 0.12 0.32 21 1 0.00 -0.01 0.00 0.02 -0.04 -0.03 -0.08 0.25 0.03 22 1 -0.01 0.00 0.01 -0.01 -0.11 0.05 0.19 0.12 -0.32 23 1 0.00 -0.01 0.00 0.02 0.04 -0.03 0.08 0.25 -0.03 31 32 33 A A A Frequencies -- 1058.7601 1092.3983 1104.9568 Red. masses -- 3.7838 3.3068 1.8014 Frc consts -- 2.4990 2.3250 1.2958 IR Inten -- 13.5162 28.1632 1.3099 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.06 0.00 0.00 -0.02 0.00 0.08 -0.02 2 6 -0.02 0.01 -0.07 -0.02 -0.01 0.01 -0.05 -0.06 0.04 3 6 -0.02 0.01 0.01 0.02 0.03 0.00 0.07 0.09 -0.05 4 6 0.02 0.01 0.07 -0.02 0.01 0.01 -0.05 0.06 0.04 5 6 0.02 0.01 -0.01 0.02 -0.03 0.00 0.07 -0.09 -0.05 6 6 -0.04 -0.05 -0.06 0.00 0.00 -0.02 0.00 -0.08 -0.02 7 6 -0.15 0.03 0.18 -0.16 -0.03 0.14 0.04 0.00 -0.03 8 6 0.15 0.03 -0.18 -0.16 0.03 0.14 0.04 0.00 -0.03 9 8 -0.12 0.04 0.11 0.06 0.17 -0.04 -0.02 -0.03 0.01 10 8 0.12 0.04 -0.11 0.06 -0.17 -0.04 -0.02 0.03 0.01 11 6 0.00 -0.18 0.00 0.12 0.00 -0.09 -0.01 0.00 0.01 12 1 0.06 0.17 -0.09 -0.01 -0.02 -0.03 0.02 -0.05 -0.11 13 1 -0.06 0.17 0.09 -0.01 0.02 -0.03 0.02 0.05 -0.11 14 1 0.11 -0.07 0.05 0.05 -0.02 0.09 -0.25 -0.07 0.35 15 1 -0.10 -0.07 -0.05 0.05 0.02 0.09 -0.25 0.07 0.35 16 1 -0.43 -0.05 -0.10 0.10 -0.40 -0.13 -0.09 0.08 0.00 17 1 0.43 -0.05 0.10 0.10 0.40 -0.13 -0.09 -0.08 0.00 18 1 0.00 0.21 0.00 0.18 0.00 -0.08 -0.04 0.00 0.01 19 1 0.00 0.31 0.00 0.12 0.00 -0.16 -0.02 0.00 0.03 20 1 -0.09 0.07 0.16 0.02 -0.28 -0.16 0.02 -0.21 -0.13 21 1 -0.05 0.14 0.01 -0.05 0.20 0.16 -0.07 0.30 0.28 22 1 0.09 0.07 -0.16 0.02 0.28 -0.16 0.02 0.21 -0.13 23 1 0.05 0.14 -0.01 -0.05 -0.20 0.16 -0.07 -0.30 0.28 34 35 36 A A A Frequencies -- 1142.6797 1144.0217 1168.6426 Red. masses -- 1.3383 1.1104 2.3259 Frc consts -- 1.0296 0.8562 1.8716 IR Inten -- 7.2621 1.1475 133.7686 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.05 -0.02 0.00 -0.02 0.01 -0.01 -0.01 2 6 0.02 -0.03 0.04 -0.06 0.00 -0.01 -0.01 -0.03 0.01 3 6 0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 4 6 0.02 0.03 0.04 0.06 0.00 0.01 -0.01 0.03 0.01 5 6 0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.01 6 6 -0.05 -0.04 -0.05 0.02 0.00 0.02 0.01 0.01 -0.01 7 6 -0.03 0.00 0.01 0.00 0.00 0.00 -0.07 0.01 0.07 8 6 -0.03 0.00 0.01 0.00 0.00 0.00 -0.07 -0.01 0.07 9 8 0.01 0.02 -0.01 0.00 0.00 0.00 0.12 -0.04 -0.10 10 8 0.01 -0.02 -0.01 0.00 0.00 0.00 0.12 0.04 -0.10 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.09 12 1 0.04 0.06 -0.08 0.01 0.02 0.00 0.08 0.18 -0.05 13 1 0.04 -0.06 -0.08 -0.01 0.02 0.01 0.08 -0.18 -0.05 14 1 -0.08 -0.06 0.31 -0.04 0.01 0.07 -0.02 0.02 0.01 15 1 -0.08 0.06 0.31 0.05 0.00 -0.08 -0.02 -0.02 0.01 16 1 0.10 -0.04 0.03 0.00 0.02 0.02 -0.47 0.36 0.23 17 1 0.10 0.04 0.03 0.00 0.01 -0.02 -0.47 -0.36 0.23 18 1 0.03 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 0.04 19 1 0.01 0.00 -0.03 0.00 -0.01 0.00 -0.03 0.00 -0.06 20 1 -0.11 0.35 0.29 0.02 -0.51 -0.20 0.00 -0.02 -0.02 21 1 0.07 -0.28 -0.19 -0.07 0.42 0.14 0.00 0.02 0.01 22 1 -0.11 -0.37 0.30 -0.02 -0.50 0.19 0.00 0.02 -0.02 23 1 0.07 0.29 -0.20 0.07 0.41 -0.14 0.00 -0.02 0.01 37 38 39 A A A Frequencies -- 1172.7109 1191.1969 1195.5003 Red. masses -- 1.2313 1.3188 1.0273 Frc consts -- 0.9977 1.1026 0.8651 IR Inten -- 17.7192 1.2123 0.0216 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.02 -0.01 0.00 0.00 0.01 -0.01 -0.01 2 6 -0.01 -0.06 0.02 0.00 0.00 0.00 0.01 -0.01 0.01 3 6 -0.03 -0.04 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 4 6 -0.01 0.06 0.02 0.00 0.00 0.00 -0.01 -0.01 -0.01 5 6 -0.03 0.04 0.01 0.00 0.00 0.00 0.00 0.01 0.01 6 6 0.02 0.02 -0.02 0.01 0.00 0.00 -0.01 -0.01 0.01 7 6 0.01 0.00 -0.01 -0.05 0.06 0.04 0.00 0.00 0.00 8 6 0.01 0.00 -0.01 0.05 0.06 -0.04 0.00 0.00 0.00 9 8 -0.02 0.01 0.02 0.03 -0.05 -0.03 0.00 0.00 0.00 10 8 -0.02 -0.01 0.02 -0.03 -0.05 0.03 0.00 0.00 0.00 11 6 0.02 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 12 1 0.24 0.62 -0.19 -0.02 -0.03 0.01 0.13 0.32 -0.11 13 1 0.24 -0.62 -0.19 0.02 -0.03 -0.01 -0.13 0.32 0.11 14 1 -0.03 0.03 0.00 0.02 0.00 -0.05 -0.30 0.00 0.48 15 1 -0.03 -0.03 0.00 -0.02 0.00 0.05 0.30 0.00 -0.48 16 1 0.07 -0.06 -0.04 0.37 -0.39 -0.22 0.04 -0.03 -0.01 17 1 0.07 0.06 -0.04 -0.37 -0.39 0.22 -0.04 -0.03 0.01 18 1 -0.01 0.00 -0.01 0.00 0.38 0.00 0.00 0.02 0.00 19 1 0.00 0.00 0.01 0.00 0.38 0.00 0.00 0.02 0.00 20 1 0.01 -0.01 -0.03 0.02 0.00 -0.01 0.00 -0.06 -0.03 21 1 0.00 0.04 0.03 -0.01 0.04 0.00 0.04 -0.17 -0.06 22 1 0.01 0.01 -0.03 -0.02 0.00 0.01 0.00 -0.06 0.03 23 1 0.00 -0.04 0.03 0.01 0.04 0.00 -0.04 -0.17 0.06 40 41 42 A A A Frequencies -- 1206.9228 1271.8919 1283.0555 Red. masses -- 1.0632 1.1156 1.1449 Frc consts -- 0.9125 1.0633 1.1104 IR Inten -- 8.3004 16.5005 8.5918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 -0.03 0.00 -0.02 0.03 0.06 0.01 -0.05 -0.02 3 6 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.03 0.00 0.02 0.03 -0.06 0.01 0.05 -0.02 5 6 0.02 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 8 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 9 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 10 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.00 0.04 12 1 -0.01 -0.04 0.00 0.00 0.00 0.00 -0.02 -0.04 0.02 13 1 -0.01 0.04 0.00 0.00 0.00 0.00 -0.02 0.04 0.02 14 1 0.14 -0.02 -0.24 0.02 -0.01 -0.04 0.02 0.00 -0.06 15 1 0.14 0.02 -0.24 -0.02 -0.01 0.04 0.02 0.00 -0.06 16 1 0.04 0.00 0.02 0.00 0.00 0.00 0.02 -0.01 -0.02 17 1 0.04 0.00 0.02 0.00 0.00 0.00 0.02 0.01 -0.02 18 1 -0.02 0.00 0.00 0.00 0.07 0.00 0.50 0.00 -0.02 19 1 -0.01 0.00 0.02 0.00 0.07 0.00 0.14 0.00 -0.49 20 1 -0.13 0.34 0.26 -0.38 -0.17 0.22 -0.24 -0.20 0.10 21 1 -0.04 0.36 0.29 0.22 -0.19 0.42 0.17 -0.22 0.23 22 1 -0.13 -0.34 0.26 0.39 -0.17 -0.22 -0.24 0.20 0.10 23 1 -0.04 -0.36 0.29 -0.23 -0.19 -0.42 0.16 0.21 0.23 43 44 45 A A A Frequencies -- 1287.5040 1290.7160 1301.5629 Red. masses -- 1.1272 2.1804 1.5837 Frc consts -- 1.1009 2.1402 1.5808 IR Inten -- 15.9593 22.1435 7.3116 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 -0.01 -0.06 0.04 0.00 0.00 0.00 2 6 -0.01 0.05 0.02 0.03 0.19 -0.10 0.00 0.00 0.01 3 6 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 4 6 -0.01 -0.05 0.02 0.03 -0.19 -0.10 0.00 0.00 -0.01 5 6 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 6 6 0.00 0.01 0.01 -0.01 0.06 0.04 0.00 0.00 0.00 7 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.05 0.05 8 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.06 0.05 -0.05 9 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.05 -0.04 0.03 10 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.05 -0.04 -0.03 11 6 -0.04 0.00 0.04 0.00 0.00 0.00 0.00 0.14 0.00 12 1 0.02 0.04 -0.02 0.11 0.21 -0.07 -0.01 -0.01 0.00 13 1 0.02 -0.04 -0.02 0.11 -0.21 -0.07 0.01 -0.01 0.00 14 1 -0.02 0.00 0.06 -0.17 0.03 0.38 0.00 0.00 0.00 15 1 -0.02 0.00 0.06 -0.17 -0.03 0.38 0.00 0.00 0.00 16 1 0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.12 -0.15 -0.10 17 1 0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.12 -0.15 0.10 18 1 0.49 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.64 0.00 19 1 0.14 0.00 -0.48 0.00 0.00 0.00 0.00 -0.66 0.00 20 1 0.24 0.21 -0.10 -0.22 0.01 0.20 -0.04 -0.02 0.02 21 1 -0.17 0.24 -0.21 0.06 0.07 0.34 0.03 -0.02 0.06 22 1 0.24 -0.21 -0.10 -0.21 -0.01 0.19 0.04 -0.02 -0.02 23 1 -0.17 -0.24 -0.21 0.06 -0.07 0.34 -0.03 -0.02 -0.06 46 47 48 A A A Frequencies -- 1307.0569 1348.5070 1409.0027 Red. masses -- 1.3117 1.8548 3.3124 Frc consts -- 1.3203 1.9872 3.8746 IR Inten -- 0.0090 19.5199 4.6524 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.07 -0.03 -0.05 0.06 -0.09 -0.04 0.10 2 6 -0.01 0.04 0.00 0.04 0.11 -0.13 0.02 0.00 -0.03 3 6 0.03 -0.06 -0.02 -0.01 0.03 0.01 0.01 0.28 -0.02 4 6 0.01 0.04 0.00 -0.04 0.11 0.13 0.02 0.00 -0.03 5 6 -0.03 -0.06 0.02 0.01 0.03 -0.01 0.01 -0.28 -0.02 6 6 -0.04 0.02 0.07 0.03 -0.05 -0.06 -0.09 0.04 0.10 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.06 0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.06 0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.19 0.42 -0.15 -0.10 -0.21 0.07 0.21 0.22 -0.16 13 1 -0.19 0.42 0.15 0.10 -0.21 -0.07 0.21 -0.22 -0.16 14 1 0.22 0.00 -0.34 -0.02 -0.03 -0.01 0.33 -0.02 -0.38 15 1 -0.22 0.00 0.34 0.02 -0.03 0.01 0.33 0.02 -0.38 16 1 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.09 -0.02 -0.01 17 1 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.09 0.02 -0.01 18 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 0.04 -0.16 -0.11 0.02 -0.39 -0.19 0.01 -0.02 -0.01 21 1 0.03 -0.16 -0.14 0.10 -0.43 -0.17 0.02 -0.08 -0.09 22 1 -0.04 -0.16 0.11 -0.02 -0.38 0.19 0.01 0.02 -0.01 23 1 -0.03 -0.16 0.14 -0.10 -0.43 0.17 0.02 0.08 -0.09 49 50 51 A A A Frequencies -- 1492.1496 1606.9110 1665.2985 Red. masses -- 6.0385 8.3629 8.5096 Frc consts -- 7.9214 12.7230 13.9041 IR Inten -- 24.3411 8.7332 6.4005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.09 0.20 0.18 -0.14 -0.22 -0.25 0.16 0.29 2 6 0.00 -0.01 -0.04 -0.01 0.01 0.03 0.02 -0.01 -0.05 3 6 0.11 -0.05 -0.10 -0.17 0.25 0.16 0.26 -0.20 -0.25 4 6 0.00 0.01 -0.04 -0.01 -0.01 0.03 -0.02 -0.01 0.05 5 6 0.11 0.05 -0.10 -0.17 -0.25 0.16 -0.26 -0.20 0.25 6 6 -0.09 -0.09 0.20 0.18 0.14 -0.22 0.25 0.16 -0.29 7 6 -0.07 0.37 -0.01 0.01 0.34 0.01 -0.01 0.00 0.00 8 6 -0.07 -0.37 -0.01 0.01 -0.34 0.01 0.01 0.00 0.00 9 8 0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 10 8 0.02 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 -0.02 0.00 0.02 -0.02 0.00 0.01 0.00 0.00 0.00 12 1 0.09 0.10 -0.14 -0.07 -0.06 0.13 0.03 0.29 0.03 13 1 0.09 -0.10 -0.14 -0.07 0.06 0.13 -0.03 0.29 -0.03 14 1 -0.03 -0.07 -0.16 0.01 0.12 0.00 -0.02 0.17 0.08 15 1 -0.03 0.07 -0.16 0.01 -0.12 0.00 0.02 0.17 -0.08 16 1 0.33 0.14 -0.07 0.16 0.11 -0.19 -0.01 0.01 0.01 17 1 0.33 -0.14 -0.07 0.16 -0.11 -0.19 0.01 0.01 -0.01 18 1 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 19 1 -0.02 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 20 1 0.07 -0.14 -0.13 -0.05 0.10 0.08 -0.05 0.05 0.05 21 1 0.00 -0.11 -0.12 0.01 0.11 0.13 0.02 0.09 0.14 22 1 0.07 0.14 -0.13 -0.05 -0.10 0.08 0.05 0.05 -0.05 23 1 0.00 0.11 -0.12 0.01 -0.11 0.13 -0.02 0.09 -0.14 52 53 54 A A A Frequencies -- 2649.7118 2657.0495 2671.9814 Red. masses -- 1.0785 1.0956 1.0894 Frc consts -- 4.4612 4.5574 4.5827 IR Inten -- 0.2637 26.9123 81.0648 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 0.05 0.00 0.02 0.00 0.00 0.00 -0.06 0.00 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 0.00 -0.02 0.00 0.00 0.00 -0.06 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.05 0.00 -0.07 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 15 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.04 0.00 0.72 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.66 0.00 0.19 0.04 0.00 0.01 20 1 0.30 -0.18 0.37 -0.01 0.00 -0.01 0.30 -0.18 0.37 21 1 0.43 0.18 -0.15 -0.02 -0.01 0.01 0.43 0.18 -0.15 22 1 -0.30 -0.17 -0.37 -0.01 0.00 -0.01 0.29 0.18 0.37 23 1 -0.43 0.18 0.15 -0.02 0.01 0.01 0.43 -0.18 -0.15 55 56 57 A A A Frequencies -- 2697.0109 2731.9180 2733.3032 Red. masses -- 1.0401 1.0531 1.0459 Frc consts -- 4.4577 4.6310 4.6040 IR Inten -- 28.5617 7.9848 40.9209 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 2 6 0.00 0.00 0.00 0.01 -0.03 -0.03 0.01 -0.02 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.03 0.03 0.01 0.02 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.01 13 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.01 14 1 0.00 0.00 0.00 -0.02 -0.13 -0.01 0.02 0.13 0.01 15 1 0.00 0.00 0.00 0.02 -0.13 0.01 0.02 -0.13 0.01 16 1 0.01 0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 0.00 17 1 0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 0.00 0.00 18 1 -0.07 0.00 -0.68 0.00 0.00 0.00 0.00 0.00 -0.02 19 1 0.68 0.00 0.24 0.00 0.00 0.00 0.01 0.00 0.00 20 1 -0.02 0.01 -0.02 -0.31 0.15 -0.34 0.31 -0.15 0.34 21 1 0.00 0.00 0.00 0.46 0.17 -0.12 -0.45 -0.16 0.12 22 1 -0.02 -0.01 -0.02 0.31 0.15 0.34 0.31 0.15 0.34 23 1 -0.01 0.00 0.00 -0.45 0.17 0.12 -0.45 0.17 0.12 58 59 60 A A A Frequencies -- 2738.1133 2742.1886 2751.9376 Red. masses -- 1.0698 1.0703 1.0755 Frc consts -- 4.7257 4.7419 4.7991 IR Inten -- 54.2213 36.6541 188.1139 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 6 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 7 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.02 0.04 -0.03 8 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.02 0.04 0.03 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.09 -0.08 -0.11 0.08 -0.08 -0.11 -0.03 0.03 0.04 13 1 -0.09 -0.08 0.11 0.08 0.08 -0.11 0.03 0.03 -0.04 14 1 0.11 0.65 0.05 0.11 0.65 0.06 -0.02 -0.14 -0.01 15 1 -0.11 0.64 -0.06 0.11 -0.66 0.06 0.02 -0.14 0.01 16 1 -0.05 -0.10 0.10 0.03 0.07 -0.06 -0.22 -0.47 0.45 17 1 0.05 -0.10 -0.10 0.03 -0.07 -0.06 0.22 -0.47 -0.45 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.05 0.03 -0.06 -0.05 0.02 -0.05 0.00 0.00 0.00 21 1 0.10 0.03 -0.03 0.10 0.03 -0.03 -0.01 0.00 0.00 22 1 0.05 0.03 0.06 -0.05 -0.02 -0.05 0.00 0.00 0.00 23 1 -0.09 0.03 0.03 0.10 -0.04 -0.03 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 2758.3320 2759.9484 2770.6814 Red. masses -- 1.0847 1.0705 1.0784 Frc consts -- 4.8625 4.8045 4.8775 IR Inten -- 58.9300 64.5827 156.7471 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.01 -0.01 -0.03 -0.03 0.03 0.03 0.02 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.01 -0.01 0.03 -0.03 -0.03 0.03 -0.02 -0.04 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 7 6 -0.02 -0.04 0.03 0.00 0.00 0.00 0.01 0.01 -0.01 8 6 -0.02 0.04 0.03 0.00 0.00 0.00 0.01 -0.01 -0.01 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.11 0.10 0.15 -0.37 0.33 0.47 -0.35 0.32 0.45 13 1 -0.12 -0.11 0.15 0.37 0.33 -0.47 -0.35 -0.31 0.45 14 1 -0.01 -0.05 0.00 0.03 0.17 0.01 0.03 0.17 0.01 15 1 -0.01 0.05 0.00 -0.03 0.17 -0.01 0.03 -0.17 0.01 16 1 0.21 0.46 -0.44 0.01 0.02 -0.02 -0.06 -0.13 0.13 17 1 0.21 -0.46 -0.44 -0.01 0.01 0.01 -0.06 0.13 0.13 18 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 21 1 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 -0.01 22 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 -0.02 23 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.01 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.668171652.804121777.79557 X 0.99982 -0.00002 -0.01908 Y 0.00003 1.00000 0.00010 Z 0.01908 -0.00010 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09120 0.05240 0.04872 Rotational constants (GHZ): 1.90039 1.09193 1.01516 1 imaginary frequencies ignored. Zero-point vibrational energy 470600.7 (Joules/Mol) 112.47627 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 100.45 233.64 260.83 280.62 307.28 (Kelvin) 325.53 335.61 507.52 662.96 743.95 803.99 812.67 998.89 1110.96 1120.71 1145.11 1184.35 1238.38 1266.45 1325.66 1365.58 1377.62 1409.96 1420.49 1436.51 1458.45 1477.64 1506.12 1514.01 1523.32 1571.72 1589.78 1644.06 1645.99 1681.41 1687.27 1713.86 1720.06 1736.49 1829.97 1846.03 1852.43 1857.05 1872.66 1880.56 1940.20 2027.24 2146.87 2311.98 2395.99 3812.34 3822.90 3844.38 3880.39 3930.62 3932.61 3939.53 3945.39 3959.42 3968.62 3970.95 3986.39 Zero-point correction= 0.179242 (Hartree/Particle) Thermal correction to Energy= 0.188659 Thermal correction to Enthalpy= 0.189603 Thermal correction to Gibbs Free Energy= 0.144883 Sum of electronic and zero-point Energies= 0.171395 Sum of electronic and thermal Energies= 0.180812 Sum of electronic and thermal Enthalpies= 0.181756 Sum of electronic and thermal Free Energies= 0.137035 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.385 37.496 94.122 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.413 Vibrational 116.608 31.535 23.741 Vibration 1 0.598 1.969 4.159 Vibration 2 0.622 1.889 2.522 Vibration 3 0.630 1.865 2.315 Vibration 4 0.636 1.847 2.179 Vibration 5 0.644 1.820 2.013 Vibration 6 0.650 1.801 1.908 Vibration 7 0.654 1.790 1.854 Vibration 8 0.729 1.570 1.154 Vibration 9 0.819 1.337 0.764 Vibration 10 0.872 1.212 0.617 Vibration 11 0.914 1.120 0.526 Vibration 12 0.921 1.107 0.514 Q Log10(Q) Ln(Q) Total Bot 0.228390D-66 -66.641323 -153.447318 Total V=0 0.637176D+16 15.804259 36.390652 Vib (Bot) 0.518100D-80 -80.285587 -184.864395 Vib (Bot) 1 0.295428D+01 0.470452 1.083255 Vib (Bot) 2 0.124404D+01 0.094836 0.218367 Vib (Bot) 3 0.110741D+01 0.044310 0.102027 Vib (Bot) 4 0.102425D+01 0.010408 0.023965 Vib (Bot) 5 0.928645D+00 -0.032150 -0.074029 Vib (Bot) 6 0.871943D+00 -0.059512 -0.137031 Vib (Bot) 7 0.843158D+00 -0.074091 -0.170601 Vib (Bot) 8 0.522106D+00 -0.282241 -0.649884 Vib (Bot) 9 0.368890D+00 -0.433103 -0.997257 Vib (Bot) 10 0.313005D+00 -0.504448 -1.161535 Vib (Bot) 11 0.278457D+00 -0.555241 -1.278490 Vib (Bot) 12 0.273869D+00 -0.562458 -1.295107 Vib (V=0) 0.144543D+03 2.159996 4.973574 Vib (V=0) 1 0.349629D+01 0.543608 1.251703 Vib (V=0) 2 0.184076D+01 0.264998 0.610180 Vib (V=0) 3 0.171506D+01 0.234279 0.539446 Vib (V=0) 4 0.163978D+01 0.214785 0.494562 Vib (V=0) 5 0.155469D+01 0.191645 0.441279 Vib (V=0) 6 0.150513D+01 0.177574 0.408879 Vib (V=0) 7 0.148026D+01 0.170339 0.392220 Vib (V=0) 8 0.122291D+01 0.087394 0.201231 Vib (V=0) 9 0.112135D+01 0.049742 0.114536 Vib (V=0) 10 0.108989D+01 0.037383 0.086078 Vib (V=0) 11 0.107231D+01 0.030320 0.069815 Vib (V=0) 12 0.107009D+01 0.029421 0.067744 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.597976D+06 5.776684 13.301306 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016353751 0.002215272 0.009433957 2 6 -0.000001363 0.000052318 -0.000030223 3 6 0.000025778 0.000031911 0.000002733 4 6 0.000010157 -0.000018988 0.000057689 5 6 0.000007858 -0.000011545 -0.000042888 6 6 0.013648130 -0.009070163 0.009781841 7 6 -0.016417854 -0.002276682 -0.009492172 8 6 -0.013608335 0.009069260 -0.009754875 9 8 -0.000026557 -0.000007938 0.000014347 10 8 -0.000006980 0.000016488 -0.000003786 11 6 -0.000022454 0.000003781 0.000019287 12 1 0.000013729 0.000010420 0.000002301 13 1 -0.000001675 -0.000017142 0.000009179 14 1 -0.000013167 -0.000021486 0.000001684 15 1 0.000029939 0.000024915 0.000000454 16 1 0.000009233 0.000041119 0.000031730 17 1 -0.000008383 -0.000005414 -0.000002964 18 1 -0.000000273 0.000009342 0.000007977 19 1 -0.000002480 -0.000006879 -0.000004787 20 1 -0.000011416 0.000015750 -0.000013748 21 1 -0.000008180 0.000005750 -0.000008051 22 1 0.000015451 -0.000005731 0.000019499 23 1 0.000015091 -0.000054358 -0.000029185 ------------------------------------------------------------------- Cartesian Forces: Max 0.016417854 RMS 0.004588939 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019806853 RMS 0.002157888 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00188 0.00308 0.00380 0.00986 0.01161 Eigenvalues --- 0.01245 0.01315 0.01772 0.02108 0.02189 Eigenvalues --- 0.02245 0.02618 0.02817 0.02900 0.03010 Eigenvalues --- 0.03441 0.03854 0.04104 0.04375 0.04870 Eigenvalues --- 0.05261 0.05754 0.05902 0.06608 0.07318 Eigenvalues --- 0.07579 0.07640 0.08787 0.09975 0.10036 Eigenvalues --- 0.10415 0.10617 0.12833 0.14172 0.15532 Eigenvalues --- 0.16676 0.18274 0.21230 0.23311 0.24421 Eigenvalues --- 0.24500 0.24990 0.25153 0.25220 0.25918 Eigenvalues --- 0.26371 0.26703 0.27444 0.27901 0.28383 Eigenvalues --- 0.29218 0.31842 0.32762 0.33398 0.34681 Eigenvalues --- 0.39133 0.39712 0.41916 0.57696 0.57936 Eigenvalues --- 0.648811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 61.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043897 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84662 -0.00004 0.00000 -0.00009 -0.00009 2.84653 R2 2.59041 -0.00012 0.00000 -0.00001 -0.00001 2.59039 R3 4.15740 0.01265 0.00000 0.00000 0.00000 4.15740 R4 2.06059 -0.00128 0.00000 0.00013 0.00013 2.06071 R5 2.91056 -0.00009 0.00000 0.00007 0.00007 2.91062 R6 2.09903 0.00002 0.00000 0.00006 0.00006 2.09909 R7 2.09536 0.00070 0.00000 -0.00015 -0.00015 2.09521 R8 2.70021 -0.00012 0.00000 0.00005 0.00005 2.70026 R9 2.05118 -0.00001 0.00000 -0.00005 -0.00005 2.05113 R10 2.84648 0.00001 0.00000 0.00005 0.00005 2.84653 R11 2.09923 -0.00002 0.00000 -0.00014 -0.00014 2.09909 R12 2.09517 0.00000 0.00000 0.00003 0.00003 2.09521 R13 2.59037 0.00003 0.00000 0.00003 0.00003 2.59039 R14 2.05116 0.00000 0.00000 -0.00003 -0.00003 2.05113 R15 4.15739 0.01981 0.00000 0.00000 0.00000 4.15739 R16 2.06063 0.00002 0.00000 0.00009 0.00009 2.06072 R17 2.60669 0.00014 0.00000 -0.00002 -0.00002 2.60666 R18 2.66907 -0.00040 0.00000 0.00011 0.00011 2.66918 R19 4.87547 0.00478 0.00000 0.00090 0.00090 4.87637 R20 2.02534 0.00001 0.00000 0.00001 0.00001 2.02535 R21 2.66903 -0.00012 0.00000 0.00015 0.00015 2.66918 R22 2.02533 0.00000 0.00000 0.00002 0.00002 2.02535 R23 2.74693 0.00001 0.00000 -0.00001 -0.00001 2.74692 R24 2.74691 -0.00018 0.00000 0.00002 0.00002 2.74693 R25 2.07364 0.00037 0.00000 0.00001 0.00001 2.07365 R26 2.07527 0.00000 0.00000 0.00002 0.00002 2.07528 R27 4.33105 0.00083 0.00000 -0.00027 -0.00027 4.33078 A1 2.11735 0.00038 0.00000 0.00006 0.00006 2.11741 A2 1.99903 -0.00003 0.00000 -0.00001 -0.00001 1.99902 A3 2.11591 -0.00001 0.00000 -0.00024 -0.00024 2.11567 A4 1.97537 -0.00023 0.00000 0.00007 0.00007 1.97543 A5 1.87682 0.00008 0.00000 0.00015 0.00015 1.87696 A6 1.92083 0.00013 0.00000 -0.00002 -0.00002 1.92081 A7 1.91124 0.00022 0.00000 -0.00006 -0.00006 1.91118 A8 1.93030 -0.00002 0.00000 -0.00036 -0.00036 1.92994 A9 1.84384 -0.00017 0.00000 0.00025 0.00025 1.84409 A10 2.06374 -0.00019 0.00000 -0.00001 -0.00001 2.06373 A11 2.12673 0.00015 0.00000 0.00014 0.00014 2.12687 A12 2.07699 -0.00001 0.00000 -0.00012 -0.00012 2.07687 A13 1.97553 -0.00002 0.00000 -0.00010 -0.00010 1.97543 A14 1.91113 0.00004 0.00000 0.00006 0.00006 1.91118 A15 1.93005 -0.00004 0.00000 -0.00012 -0.00012 1.92993 A16 1.87684 0.00008 0.00000 0.00013 0.00013 1.87697 A17 1.92091 -0.00007 0.00000 -0.00010 -0.00010 1.92081 A18 1.84394 0.00000 0.00000 0.00016 0.00016 1.84410 A19 2.06377 -0.00007 0.00000 -0.00003 -0.00003 2.06373 A20 2.07696 0.00002 0.00000 -0.00009 -0.00009 2.07687 A21 2.12670 0.00002 0.00000 0.00018 0.00018 2.12687 A22 2.11736 0.00010 0.00000 0.00006 0.00006 2.11742 A23 1.99907 -0.00006 0.00000 -0.00005 -0.00005 1.99903 A24 2.11563 -0.00006 0.00000 0.00002 0.00002 2.11566 A25 1.91397 0.00031 0.00000 -0.00005 -0.00005 1.91392 A26 2.31459 -0.00129 0.00000 -0.00045 -0.00045 2.31414 A27 2.34173 -0.00011 0.00000 0.00082 0.00082 2.34256 A28 1.58044 -0.00021 0.00000 0.00057 0.00057 1.58101 A29 1.94456 0.00004 0.00000 -0.00048 -0.00048 1.94408 A30 1.15487 0.00100 0.00000 -0.00085 -0.00085 1.15402 A31 1.91394 -0.00015 0.00000 -0.00002 -0.00002 1.91392 A32 2.34253 0.00003 0.00000 0.00004 0.00004 2.34257 A33 1.94424 0.00020 0.00000 -0.00016 -0.00016 1.94408 A34 1.86870 -0.00018 0.00000 0.00006 0.00006 1.86875 A35 1.86867 -0.00028 0.00000 0.00008 0.00008 1.86875 A36 1.85926 0.00030 0.00000 -0.00007 -0.00007 1.85919 A37 1.89700 0.00012 0.00000 0.00012 0.00012 1.89711 A38 1.89029 -0.00007 0.00000 -0.00008 -0.00008 1.89021 A39 1.89715 -0.00030 0.00000 -0.00004 -0.00004 1.89711 A40 1.89017 -0.00006 0.00000 0.00003 0.00003 1.89021 A41 2.02332 0.00004 0.00000 0.00002 0.00002 2.02335 A42 1.00731 0.00399 0.00000 -0.00039 -0.00039 1.00692 A43 1.78069 0.00120 0.00000 -0.00061 -0.00061 1.78008 A44 2.16720 0.00203 0.00000 0.00131 0.00131 2.16851 D1 -0.52966 -0.00001 0.00000 0.00037 0.00037 -0.52929 D2 1.58355 0.00017 0.00000 0.00044 0.00044 1.58399 D3 -2.69935 0.00008 0.00000 0.00081 0.00081 -2.69854 D4 2.94544 -0.00108 0.00000 0.00103 0.00103 2.94648 D5 -1.22453 -0.00089 0.00000 0.00111 0.00111 -1.22342 D6 0.77575 -0.00098 0.00000 0.00147 0.00147 0.77723 D7 0.55478 -0.00001 0.00000 0.00012 0.00012 0.55490 D8 -2.77843 -0.00028 0.00000 0.00020 0.00020 -2.77823 D9 -2.94255 0.00113 0.00000 -0.00054 -0.00054 -2.94309 D10 0.00743 0.00086 0.00000 -0.00046 -0.00046 0.00697 D11 -1.72982 0.00174 0.00000 0.00008 0.00008 -1.72974 D12 1.74499 0.00060 0.00000 0.00068 0.00068 1.74566 D13 0.00056 -0.00011 0.00000 -0.00053 -0.00053 0.00003 D14 2.09427 0.00002 0.00000 -0.00040 -0.00040 2.09387 D15 -2.16400 0.00003 0.00000 -0.00024 -0.00024 -2.16423 D16 -2.09309 -0.00021 0.00000 -0.00072 -0.00072 -2.09382 D17 0.00062 -0.00008 0.00000 -0.00059 -0.00059 0.00003 D18 2.02553 -0.00008 0.00000 -0.00043 -0.00043 2.02511 D19 2.16508 -0.00012 0.00000 -0.00079 -0.00079 2.16429 D20 -2.02440 0.00001 0.00000 -0.00065 -0.00065 -2.02504 D21 0.00052 0.00001 0.00000 -0.00049 -0.00049 0.00003 D22 1.76646 -0.00045 0.00000 0.00024 0.00024 1.76670 D23 -0.42904 -0.00023 0.00000 0.00043 0.00043 -0.42861 D24 -2.49557 -0.00038 0.00000 0.00054 0.00054 -2.49503 D25 0.00043 0.00014 0.00000 -0.00042 -0.00042 0.00001 D26 2.95575 -0.00004 0.00000 -0.00007 -0.00007 2.95568 D27 -2.95514 0.00039 0.00000 -0.00052 -0.00052 -2.95566 D28 0.00018 0.00020 0.00000 -0.00017 -0.00017 0.00001 D29 0.52895 0.00014 0.00000 0.00030 0.00030 0.52925 D30 -2.94694 0.00008 0.00000 0.00042 0.00042 -2.94652 D31 -1.58424 0.00003 0.00000 0.00021 0.00021 -1.58404 D32 1.22305 -0.00002 0.00000 0.00032 0.00032 1.22337 D33 2.69850 0.00002 0.00000 0.00000 0.00000 2.69849 D34 -0.77739 -0.00003 0.00000 0.00011 0.00011 -0.77728 D35 -0.55509 -0.00014 0.00000 0.00020 0.00020 -0.55490 D36 2.94300 -0.00009 0.00000 0.00009 0.00009 2.94309 D37 2.77836 0.00005 0.00000 -0.00014 -0.00014 2.77823 D38 -0.00672 0.00010 0.00000 -0.00024 -0.00024 -0.00697 D39 0.00007 0.00019 0.00000 -0.00007 -0.00007 0.00000 D40 2.66426 0.00043 0.00000 -0.00052 -0.00052 2.66374 D41 1.92062 -0.00071 0.00000 0.00042 0.00042 1.92104 D42 -1.69838 -0.00046 0.00000 -0.00002 -0.00002 -1.69840 D43 -2.66305 -0.00049 0.00000 -0.00068 -0.00068 -2.66373 D44 0.00114 -0.00025 0.00000 -0.00113 -0.00113 0.00001 D45 0.01275 -0.00015 0.00000 -0.00012 -0.00012 0.01263 D46 -2.36544 0.00130 0.00000 0.00010 0.00010 -2.36533 D47 2.79171 0.00031 0.00000 0.00070 0.00070 2.79241 D48 0.01671 -0.00036 0.00000 -0.00031 -0.00031 0.01640 D49 2.07241 -0.00077 0.00000 -0.00001 -0.00001 2.07240 D50 -2.23400 -0.00080 0.00000 -0.00066 -0.00066 -2.23466 D51 -0.01286 -0.00015 0.00000 0.00024 0.00024 -0.01262 D52 -2.79295 -0.00031 0.00000 0.00053 0.00053 -2.79242 D53 0.02018 0.00006 0.00000 -0.00031 -0.00031 0.01987 D54 -2.02120 0.00020 0.00000 -0.00029 -0.00029 -2.02148 D55 2.05007 0.00011 0.00000 -0.00034 -0.00034 2.04973 D56 -0.02014 0.00005 0.00000 0.00026 0.00026 -0.01988 D57 2.02114 0.00020 0.00000 0.00035 0.00035 2.02148 D58 -2.05010 0.00000 0.00000 0.00037 0.00037 -2.04973 D59 1.55305 0.00002 0.00000 -0.00079 -0.00079 1.55226 D60 -0.46395 -0.00024 0.00000 -0.00075 -0.00075 -0.46471 D61 -2.59703 0.00005 0.00000 -0.00078 -0.00078 -2.59782 D62 -1.22769 -0.00141 0.00000 -0.00002 -0.00002 -1.22771 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001688 0.001800 YES RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-1.599022D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5064 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3708 -DE/DX = -0.0001 ! ! R3 R(1,7) 2.2 -DE/DX = 0.0127 ! ! R4 R(1,15) 1.0904 -DE/DX = -0.0013 ! ! R5 R(2,4) 1.5402 -DE/DX = -0.0001 ! ! R6 R(2,22) 1.1108 -DE/DX = 0.0 ! ! R7 R(2,23) 1.1088 -DE/DX = 0.0007 ! ! R8 R(3,5) 1.4289 -DE/DX = -0.0001 ! ! R9 R(3,13) 1.0854 -DE/DX = 0.0 ! ! R10 R(4,6) 1.5063 -DE/DX = 0.0 ! ! R11 R(4,20) 1.1109 -DE/DX = 0.0 ! ! R12 R(4,21) 1.1087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3708 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0854 -DE/DX = 0.0 ! ! R15 R(6,8) 2.2 -DE/DX = 0.0198 ! ! R16 R(6,14) 1.0904 -DE/DX = 0.0 ! ! R17 R(7,8) 1.3794 -DE/DX = 0.0001 ! ! R18 R(7,10) 1.4124 -DE/DX = -0.0004 ! ! R19 R(7,15) 2.58 -DE/DX = 0.0048 ! ! R20 R(7,16) 1.0718 -DE/DX = 0.0 ! ! R21 R(8,9) 1.4124 -DE/DX = -0.0001 ! ! R22 R(8,17) 1.0718 -DE/DX = 0.0 ! ! R23 R(9,11) 1.4536 -DE/DX = 0.0 ! ! R24 R(10,11) 1.4536 -DE/DX = -0.0002 ! ! R25 R(11,18) 1.0973 -DE/DX = 0.0004 ! ! R26 R(11,19) 1.0982 -DE/DX = 0.0 ! ! R27 R(18,23) 2.2919 -DE/DX = 0.0008 ! ! A1 A(2,1,3) 121.3152 -DE/DX = 0.0004 ! ! A2 A(2,1,15) 114.5362 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.2329 -DE/DX = 0.0 ! ! A4 A(1,2,4) 113.1803 -DE/DX = -0.0002 ! ! A5 A(1,2,22) 107.5338 -DE/DX = 0.0001 ! ! A6 A(1,2,23) 110.0552 -DE/DX = 0.0001 ! ! A7 A(4,2,22) 109.5058 -DE/DX = 0.0002 ! ! A8 A(4,2,23) 110.5983 -DE/DX = 0.0 ! ! A9 A(22,2,23) 105.6444 -DE/DX = -0.0002 ! ! A10 A(1,3,5) 118.2436 -DE/DX = -0.0002 ! ! A11 A(1,3,13) 121.8528 -DE/DX = 0.0002 ! ! A12 A(5,3,13) 119.0025 -DE/DX = 0.0 ! ! A13 A(2,4,6) 113.1894 -DE/DX = 0.0 ! ! A14 A(2,4,20) 109.4996 -DE/DX = 0.0 ! ! A15 A(2,4,21) 110.584 -DE/DX = 0.0 ! ! A16 A(6,4,20) 107.5349 -DE/DX = 0.0001 ! ! A17 A(6,4,21) 110.0601 -DE/DX = -0.0001 ! ! A18 A(20,4,21) 105.6497 -DE/DX = 0.0 ! ! A19 A(3,5,6) 118.2451 -DE/DX = -0.0001 ! ! A20 A(3,5,12) 119.0008 -DE/DX = 0.0 ! ! A21 A(6,5,12) 121.8507 -DE/DX = 0.0 ! ! A22 A(4,6,5) 121.3157 -DE/DX = 0.0001 ! ! A23 A(4,6,14) 114.5385 -DE/DX = -0.0001 ! ! A24 A(5,6,14) 121.2169 -DE/DX = -0.0001 ! ! A25 A(8,7,10) 109.6623 -DE/DX = 0.0003 ! ! A26 A(8,7,15) 132.616 -DE/DX = -0.0013 ! ! A27 A(8,7,16) 134.1714 -DE/DX = -0.0001 ! ! A28 A(10,7,15) 90.5526 -DE/DX = -0.0002 ! ! A29 A(10,7,16) 111.4153 -DE/DX = 0.0 ! ! A30 A(15,7,16) 66.1691 -DE/DX = 0.001 ! ! A31 A(7,8,9) 109.6606 -DE/DX = -0.0002 ! ! A32 A(7,8,17) 134.2173 -DE/DX = 0.0 ! ! A33 A(9,8,17) 111.3967 -DE/DX = 0.0002 ! ! A34 A(8,9,11) 107.0684 -DE/DX = -0.0002 ! ! A35 A(7,10,11) 107.0669 -DE/DX = -0.0003 ! ! A36 A(9,11,10) 106.5276 -DE/DX = 0.0003 ! ! A37 A(9,11,18) 108.6899 -DE/DX = 0.0001 ! ! A38 A(9,11,19) 108.3054 -DE/DX = -0.0001 ! ! A39 A(10,11,18) 108.6987 -DE/DX = -0.0003 ! ! A40 A(10,11,19) 108.299 -DE/DX = -0.0001 ! ! A41 A(18,11,19) 115.9278 -DE/DX = 0.0 ! ! A42 A(1,15,7) 57.7144 -DE/DX = 0.004 ! ! A43 A(11,18,23) 102.026 -DE/DX = 0.0012 ! ! A44 A(2,23,18) 124.1715 -DE/DX = 0.002 ! ! D1 D(3,1,2,4) -30.3475 -DE/DX = 0.0 ! ! D2 D(3,1,2,22) 90.7308 -DE/DX = 0.0002 ! ! D3 D(3,1,2,23) -154.6616 -DE/DX = 0.0001 ! ! D4 D(15,1,2,4) 168.7614 -DE/DX = -0.0011 ! ! D5 D(15,1,2,22) -70.1603 -DE/DX = -0.0009 ! ! D6 D(15,1,2,23) 44.4473 -DE/DX = -0.001 ! ! D7 D(2,1,3,5) 31.7863 -DE/DX = 0.0 ! ! D8 D(2,1,3,13) -159.1921 -DE/DX = -0.0003 ! ! D9 D(15,1,3,5) -168.5959 -DE/DX = 0.0011 ! ! D10 D(15,1,3,13) 0.4257 -DE/DX = 0.0009 ! ! D11 D(2,1,15,7) -99.1112 -DE/DX = 0.0017 ! ! D12 D(3,1,15,7) 99.9804 -DE/DX = 0.0006 ! ! D13 D(1,2,4,6) 0.0322 -DE/DX = -0.0001 ! ! D14 D(1,2,4,20) 119.9929 -DE/DX = 0.0 ! ! D15 D(1,2,4,21) -123.9878 -DE/DX = 0.0 ! ! D16 D(22,2,4,6) -119.9254 -DE/DX = -0.0002 ! ! D17 D(22,2,4,20) 0.0353 -DE/DX = -0.0001 ! ! D18 D(22,2,4,21) 116.0546 -DE/DX = -0.0001 ! ! D19 D(23,2,4,6) 124.0499 -DE/DX = -0.0001 ! ! D20 D(23,2,4,20) -115.9894 -DE/DX = 0.0 ! ! D21 D(23,2,4,21) 0.0299 -DE/DX = 0.0 ! ! D22 D(1,2,23,18) 101.2107 -DE/DX = -0.0004 ! ! D23 D(4,2,23,18) -24.5822 -DE/DX = -0.0002 ! ! D24 D(22,2,23,18) -142.9858 -DE/DX = -0.0004 ! ! D25 D(1,3,5,6) 0.0245 -DE/DX = 0.0001 ! ! D26 D(1,3,5,12) 169.3517 -DE/DX = 0.0 ! ! D27 D(13,3,5,6) -169.3171 -DE/DX = 0.0004 ! ! D28 D(13,3,5,12) 0.0102 -DE/DX = 0.0002 ! ! D29 D(2,4,6,5) 30.3065 -DE/DX = 0.0001 ! ! D30 D(2,4,6,14) -168.8471 -DE/DX = 0.0001 ! ! D31 D(20,4,6,5) -90.7705 -DE/DX = 0.0 ! ! D32 D(20,4,6,14) 70.0758 -DE/DX = 0.0 ! ! D33 D(21,4,6,5) 154.6124 -DE/DX = 0.0 ! ! D34 D(21,4,6,14) -44.5412 -DE/DX = 0.0 ! ! D35 D(3,5,6,4) -31.8046 -DE/DX = -0.0001 ! ! D36 D(3,5,6,14) 168.6216 -DE/DX = -0.0001 ! ! D37 D(12,5,6,4) 159.1885 -DE/DX = 0.0 ! ! D38 D(12,5,6,14) -0.3853 -DE/DX = 0.0001 ! ! D39 D(10,7,8,9) 0.0041 -DE/DX = 0.0002 ! ! D40 D(10,7,8,17) 152.6509 -DE/DX = 0.0004 ! ! D41 D(15,7,8,9) 110.0434 -DE/DX = -0.0007 ! ! D42 D(15,7,8,17) -97.3098 -DE/DX = -0.0005 ! ! D43 D(16,7,8,9) -152.5814 -DE/DX = -0.0005 ! ! D44 D(16,7,8,17) 0.0654 -DE/DX = -0.0003 ! ! D45 D(8,7,10,11) 0.7305 -DE/DX = -0.0001 ! ! D46 D(15,7,10,11) -135.5295 -DE/DX = 0.0013 ! ! D47 D(16,7,10,11) 159.9532 -DE/DX = 0.0003 ! ! D48 D(8,7,15,1) 0.9576 -DE/DX = -0.0004 ! ! D49 D(10,7,15,1) 118.7403 -DE/DX = -0.0008 ! ! D50 D(16,7,15,1) -127.999 -DE/DX = -0.0008 ! ! D51 D(7,8,9,11) -0.7369 -DE/DX = -0.0002 ! ! D52 D(17,8,9,11) -160.0242 -DE/DX = -0.0003 ! ! D53 D(8,9,11,10) 1.1563 -DE/DX = 0.0001 ! ! D54 D(8,9,11,18) -115.8061 -DE/DX = 0.0002 ! ! D55 D(8,9,11,19) 117.4603 -DE/DX = 0.0001 ! ! D56 D(7,10,11,9) -1.1539 -DE/DX = 0.0 ! ! D57 D(7,10,11,18) 115.8027 -DE/DX = 0.0002 ! ! D58 D(7,10,11,19) -117.4621 -DE/DX = 0.0 ! ! D59 D(9,11,18,23) 88.9831 -DE/DX = 0.0 ! ! D60 D(10,11,18,23) -26.5825 -DE/DX = -0.0002 ! ! D61 D(19,11,18,23) -148.7989 -DE/DX = 0.0001 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 21:23:44 2017.