Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5692. 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 25-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\exo-optfr eq631gd.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-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 -2.39348 -0.33835 0. C -2.39343 1.00368 0.00021 H -3.16682 -0.97556 -0.39834 H -3.16671 1.64109 -0.39793 C -1.10053 -0.43974 2.10653 H -0.18826 -0.83369 2.58973 H -1.95591 -0.82738 2.68612 C -1.10045 1.10431 2.10677 H -1.95578 1.49185 2.68649 H -0.18813 1.49801 2.59008 C 1.9235 0.33234 1.04637 C 0.04814 1.11106 -0.14816 C 0.04808 -0.44589 -0.14838 H 1.76986 0.33221 2.13495 H 0.10306 -0.89747 -1.15749 H 2.97279 0.33234 0.71592 C -1.17657 1.63494 0.65173 H -1.20192 2.74172 0.6404 C -1.17669 -0.96992 0.65133 H -1.20213 -2.0767 0.63966 O 1.2932 -0.82745 0.47455 O 1.2933 1.49234 0.47485 H 0.10313 1.56292 -1.15714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 estimate D2E/DX2 ! ! R2 R(1,3) 1.0783 estimate D2E/DX2 ! ! R3 R(1,19) 1.5178 estimate D2E/DX2 ! ! R4 R(2,4) 1.0783 estimate D2E/DX2 ! ! R5 R(2,17) 1.5178 estimate D2E/DX2 ! ! R6 R(5,6) 1.105 estimate D2E/DX2 ! ! R7 R(5,7) 1.1036 estimate D2E/DX2 ! ! R8 R(5,8) 1.544 estimate D2E/DX2 ! ! R9 R(5,19) 1.5506 estimate D2E/DX2 ! ! R10 R(8,9) 1.1036 estimate D2E/DX2 ! ! R11 R(8,10) 1.105 estimate D2E/DX2 ! ! R12 R(8,17) 1.5506 estimate D2E/DX2 ! ! R13 R(11,14) 1.0994 estimate D2E/DX2 ! ! R14 R(11,16) 1.1001 estimate D2E/DX2 ! ! R15 R(11,21) 1.4385 estimate D2E/DX2 ! ! R16 R(11,22) 1.4385 estimate D2E/DX2 ! ! R17 R(12,13) 1.5569 estimate D2E/DX2 ! ! R18 R(12,17) 1.5538 estimate D2E/DX2 ! ! R19 R(12,22) 1.4436 estimate D2E/DX2 ! ! R20 R(12,23) 1.1069 estimate D2E/DX2 ! ! R21 R(13,15) 1.1069 estimate D2E/DX2 ! ! R22 R(13,19) 1.5538 estimate D2E/DX2 ! ! R23 R(13,21) 1.4436 estimate D2E/DX2 ! ! R24 R(17,18) 1.1071 estimate D2E/DX2 ! ! R25 R(19,20) 1.1071 estimate D2E/DX2 ! ! A1 A(2,1,3) 126.2298 estimate D2E/DX2 ! ! A2 A(2,1,19) 114.5828 estimate D2E/DX2 ! ! A3 A(3,1,19) 119.1812 estimate D2E/DX2 ! ! A4 A(1,2,4) 126.2298 estimate D2E/DX2 ! ! A5 A(1,2,17) 114.5828 estimate D2E/DX2 ! ! A6 A(4,2,17) 119.1812 estimate D2E/DX2 ! ! A7 A(6,5,7) 106.5613 estimate D2E/DX2 ! ! A8 A(6,5,8) 110.8806 estimate D2E/DX2 ! ! A9 A(6,5,19) 109.21 estimate D2E/DX2 ! ! A10 A(7,5,8) 110.5618 estimate D2E/DX2 ! ! A11 A(7,5,19) 109.5546 estimate D2E/DX2 ! ! A12 A(8,5,19) 110.002 estimate D2E/DX2 ! ! A13 A(5,8,9) 110.5618 estimate D2E/DX2 ! ! A14 A(5,8,10) 110.8806 estimate D2E/DX2 ! ! A15 A(5,8,17) 110.0021 estimate D2E/DX2 ! ! A16 A(9,8,10) 106.5612 estimate D2E/DX2 ! ! A17 A(9,8,17) 109.5546 estimate D2E/DX2 ! ! A18 A(10,8,17) 109.2101 estimate D2E/DX2 ! ! A19 A(14,11,16) 115.5141 estimate D2E/DX2 ! ! A20 A(14,11,21) 109.4064 estimate D2E/DX2 ! ! A21 A(14,11,22) 109.4066 estimate D2E/DX2 ! ! A22 A(16,11,21) 107.3684 estimate D2E/DX2 ! ! A23 A(16,11,22) 107.3683 estimate D2E/DX2 ! ! A24 A(21,11,22) 107.4732 estimate D2E/DX2 ! ! A25 A(13,12,17) 109.7071 estimate D2E/DX2 ! ! A26 A(13,12,22) 105.3205 estimate D2E/DX2 ! ! A27 A(13,12,23) 114.0851 estimate D2E/DX2 ! ! A28 A(17,12,22) 111.6322 estimate D2E/DX2 ! ! A29 A(17,12,23) 111.7638 estimate D2E/DX2 ! ! A30 A(22,12,23) 104.0468 estimate D2E/DX2 ! ! A31 A(12,13,15) 114.0851 estimate D2E/DX2 ! ! A32 A(12,13,19) 109.7072 estimate D2E/DX2 ! ! A33 A(12,13,21) 105.3205 estimate D2E/DX2 ! ! A34 A(15,13,19) 111.7639 estimate D2E/DX2 ! ! A35 A(15,13,21) 104.047 estimate D2E/DX2 ! ! A36 A(19,13,21) 111.632 estimate D2E/DX2 ! ! A37 A(2,17,8) 107.447 estimate D2E/DX2 ! ! A38 A(2,17,12) 105.7071 estimate D2E/DX2 ! ! A39 A(2,17,18) 113.1431 estimate D2E/DX2 ! ! A40 A(8,17,12) 109.2077 estimate D2E/DX2 ! ! A41 A(8,17,18) 110.6601 estimate D2E/DX2 ! ! A42 A(12,17,18) 110.4772 estimate D2E/DX2 ! ! A43 A(1,19,5) 107.4468 estimate D2E/DX2 ! ! A44 A(1,19,13) 105.7075 estimate D2E/DX2 ! ! A45 A(1,19,20) 113.143 estimate D2E/DX2 ! ! A46 A(5,19,13) 109.2074 estimate D2E/DX2 ! ! A47 A(5,19,20) 110.6602 estimate D2E/DX2 ! ! A48 A(13,19,20) 110.4772 estimate D2E/DX2 ! ! A49 A(11,21,13) 109.6543 estimate D2E/DX2 ! ! A50 A(11,22,12) 109.6542 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,17) 179.0855 estimate D2E/DX2 ! ! D3 D(19,1,2,4) -179.0852 estimate D2E/DX2 ! ! D4 D(19,1,2,17) 0.0003 estimate D2E/DX2 ! ! D5 D(2,1,19,5) 57.4482 estimate D2E/DX2 ! ! D6 D(2,1,19,13) -59.0786 estimate D2E/DX2 ! ! D7 D(2,1,19,20) 179.8963 estimate D2E/DX2 ! ! D8 D(3,1,19,5) -121.7066 estimate D2E/DX2 ! ! D9 D(3,1,19,13) 121.7666 estimate D2E/DX2 ! ! D10 D(3,1,19,20) 0.7415 estimate D2E/DX2 ! ! D11 D(1,2,17,8) -57.4483 estimate D2E/DX2 ! ! D12 D(1,2,17,12) 59.0786 estimate D2E/DX2 ! ! D13 D(1,2,17,18) -179.8965 estimate D2E/DX2 ! ! D14 D(4,2,17,8) 121.7068 estimate D2E/DX2 ! ! D15 D(4,2,17,12) -121.7663 estimate D2E/DX2 ! ! D16 D(4,2,17,18) -0.7415 estimate D2E/DX2 ! ! D17 D(6,5,8,9) -117.9642 estimate D2E/DX2 ! ! D18 D(6,5,8,10) 0.0006 estimate D2E/DX2 ! ! D19 D(6,5,8,17) 120.9064 estimate D2E/DX2 ! ! D20 D(7,5,8,9) 0.0007 estimate D2E/DX2 ! ! D21 D(7,5,8,10) 117.9656 estimate D2E/DX2 ! ! D22 D(7,5,8,17) -121.1286 estimate D2E/DX2 ! ! D23 D(19,5,8,9) 121.1301 estimate D2E/DX2 ! ! D24 D(19,5,8,10) -120.9051 estimate D2E/DX2 ! ! D25 D(19,5,8,17) 0.0007 estimate D2E/DX2 ! ! D26 D(6,5,19,1) -176.5621 estimate D2E/DX2 ! ! D27 D(6,5,19,13) -62.3573 estimate D2E/DX2 ! ! D28 D(6,5,19,20) 59.4649 estimate D2E/DX2 ! ! D29 D(7,5,19,1) 67.0731 estimate D2E/DX2 ! ! D30 D(7,5,19,13) -178.7222 estimate D2E/DX2 ! ! D31 D(7,5,19,20) -56.9 estimate D2E/DX2 ! ! D32 D(8,5,19,1) -54.658 estimate D2E/DX2 ! ! D33 D(8,5,19,13) 59.5468 estimate D2E/DX2 ! ! D34 D(8,5,19,20) -178.631 estimate D2E/DX2 ! ! D35 D(5,8,17,2) 54.657 estimate D2E/DX2 ! ! D36 D(5,8,17,12) -59.5475 estimate D2E/DX2 ! ! D37 D(5,8,17,18) 178.6302 estimate D2E/DX2 ! ! D38 D(9,8,17,2) -67.0741 estimate D2E/DX2 ! ! D39 D(9,8,17,12) 178.7214 estimate D2E/DX2 ! ! D40 D(9,8,17,18) 56.8991 estimate D2E/DX2 ! ! D41 D(10,8,17,2) 176.5612 estimate D2E/DX2 ! ! D42 D(10,8,17,12) 62.3567 estimate D2E/DX2 ! ! D43 D(10,8,17,18) -59.4656 estimate D2E/DX2 ! ! D44 D(14,11,21,13) 102.6832 estimate D2E/DX2 ! ! D45 D(16,11,21,13) -131.2533 estimate D2E/DX2 ! ! D46 D(22,11,21,13) -16.0165 estimate D2E/DX2 ! ! D47 D(14,11,22,12) -102.6821 estimate D2E/DX2 ! ! D48 D(16,11,22,12) 131.2544 estimate D2E/DX2 ! ! D49 D(21,11,22,12) 16.0175 estimate D2E/DX2 ! ! D50 D(17,12,13,15) 126.2666 estimate D2E/DX2 ! ! D51 D(17,12,13,19) 0.0012 estimate D2E/DX2 ! ! D52 D(17,12,13,21) -120.2728 estimate D2E/DX2 ! ! D53 D(22,12,13,15) -113.4592 estimate D2E/DX2 ! ! D54 D(22,12,13,19) 120.2755 estimate D2E/DX2 ! ! D55 D(22,12,13,21) 0.0015 estimate D2E/DX2 ! ! D56 D(23,12,13,15) 0.0013 estimate D2E/DX2 ! ! D57 D(23,12,13,19) -126.264 estimate D2E/DX2 ! ! D58 D(23,12,13,21) 113.462 estimate D2E/DX2 ! ! D59 D(13,12,17,2) -55.9614 estimate D2E/DX2 ! ! D60 D(13,12,17,8) 59.3658 estimate D2E/DX2 ! ! D61 D(13,12,17,18) -178.7015 estimate D2E/DX2 ! ! D62 D(22,12,17,2) -172.319 estimate D2E/DX2 ! ! D63 D(22,12,17,8) -56.9918 estimate D2E/DX2 ! ! D64 D(22,12,17,18) 64.9409 estimate D2E/DX2 ! ! D65 D(23,12,17,2) 71.6106 estimate D2E/DX2 ! ! D66 D(23,12,17,8) -173.0622 estimate D2E/DX2 ! ! D67 D(23,12,17,18) -51.1295 estimate D2E/DX2 ! ! D68 D(13,12,22,11) -9.7438 estimate D2E/DX2 ! ! D69 D(17,12,22,11) 109.2538 estimate D2E/DX2 ! ! D70 D(23,12,22,11) -130.0562 estimate D2E/DX2 ! ! D71 D(12,13,19,1) 55.9596 estimate D2E/DX2 ! ! D72 D(12,13,19,5) -59.3675 estimate D2E/DX2 ! ! D73 D(12,13,19,20) 178.6999 estimate D2E/DX2 ! ! D74 D(15,13,19,1) -71.6125 estimate D2E/DX2 ! ! D75 D(15,13,19,5) 173.0604 estimate D2E/DX2 ! ! D76 D(15,13,19,20) 51.1278 estimate D2E/DX2 ! ! D77 D(21,13,19,1) 172.3171 estimate D2E/DX2 ! ! D78 D(21,13,19,5) 56.99 estimate D2E/DX2 ! ! D79 D(21,13,19,20) -64.9426 estimate D2E/DX2 ! ! D80 D(12,13,21,11) 9.7413 estimate D2E/DX2 ! ! D81 D(15,13,21,11) 130.0538 estimate D2E/DX2 ! ! D82 D(19,13,21,11) -109.2562 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393484 -0.338346 0.000000 2 6 0 -2.393426 1.003677 0.000210 3 1 0 -3.166819 -0.975565 -0.398342 4 1 0 -3.166707 1.641087 -0.397933 5 6 0 -1.100533 -0.439742 2.106532 6 1 0 -0.188258 -0.833692 2.589728 7 1 0 -1.955909 -0.827377 2.686120 8 6 0 -1.100454 1.104306 2.106769 9 1 0 -1.955783 1.491851 2.686486 10 1 0 -0.188133 1.498015 2.590075 11 6 0 1.923497 0.332342 1.046368 12 6 0 0.048140 1.111055 -0.148157 13 6 0 0.048081 -0.445894 -0.148381 14 1 0 1.769858 0.332206 2.134951 15 1 0 0.103063 -0.897474 -1.157492 16 1 0 2.972789 0.332339 0.715917 17 6 0 -1.176574 1.634937 0.651735 18 1 0 -1.201917 2.741723 0.640400 19 6 0 -1.176689 -0.969916 0.651334 20 1 0 -1.202131 -2.076695 0.639656 21 8 0 1.293200 -0.827453 0.474552 22 8 0 1.293303 1.492340 0.474853 23 1 0 0.103133 1.562922 -1.157139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342023 0.000000 3 H 1.078319 2.162031 0.000000 4 H 2.162031 1.078319 2.616651 0.000000 5 C 2.473758 2.862101 3.291055 3.856328 0.000000 6 H 3.437307 3.865786 4.221436 4.890993 1.104953 7 H 2.765115 3.279983 3.316952 4.131674 1.103562 8 C 2.862105 2.473761 3.856334 3.291059 1.544048 9 H 3.280002 2.765127 4.131697 3.316964 2.190628 10 H 3.865784 3.437309 4.890993 4.221442 2.195721 11 C 4.492330 4.492323 5.450608 5.450596 3.296183 12 C 2.843280 2.448426 3.840903 3.267807 2.967835 13 C 2.448432 2.843289 3.267815 3.840915 2.530610 14 H 4.726635 4.726620 5.700757 5.700733 2.972517 15 H 2.808052 3.344713 3.357757 4.208636 3.508848 16 H 5.455203 5.455199 6.375498 6.375492 4.372857 17 C 2.408210 1.517796 3.446514 2.249994 2.535056 18 H 3.364040 2.202349 4.331057 2.479906 3.504503 19 C 1.517796 2.408211 2.249993 3.446515 1.550641 20 H 2.202349 3.364040 2.479905 4.331057 2.200379 21 O 3.749141 4.143579 4.547048 5.171623 2.922950 22 O 4.143585 3.749140 5.171626 4.547040 3.482208 23 H 3.344680 2.808028 4.208595 3.357732 4.013854 6 7 8 9 10 6 H 0.000000 7 H 1.770289 0.000000 8 C 2.195720 2.190628 0.000000 9 H 2.922611 2.319228 1.103563 0.000000 10 H 2.331707 2.922619 1.104953 1.770288 0.000000 11 C 2.863757 4.368469 3.296158 4.368439 2.863705 12 C 3.366592 3.975784 2.530613 3.492265 2.775514 13 C 2.775515 3.492262 2.967820 3.975776 3.366559 14 H 2.323867 3.940782 2.972478 3.940732 2.323785 15 H 3.759068 4.360921 4.013848 4.972312 4.457289 16 H 3.855258 5.433112 4.372838 5.433087 3.855217 17 C 3.290398 3.287716 1.550641 2.183541 2.180121 18 H 4.196543 4.182337 2.200378 2.513356 2.525035 19 C 2.180121 2.183541 2.535054 3.287724 3.290386 20 H 2.525031 2.513363 3.504501 4.182347 4.196532 21 O 2.582388 3.930361 3.482155 4.563739 3.475282 22 O 3.475363 4.563788 2.922977 3.930379 2.582412 23 H 4.457318 4.972306 3.508853 4.360922 3.759078 11 12 13 14 15 11 C 0.000000 12 C 2.355896 0.000000 13 C 2.355899 1.556950 0.000000 14 H 1.099372 2.963697 2.963708 0.000000 15 H 3.111820 2.248547 1.106911 3.889795 0.000000 16 H 1.100096 3.147474 3.147472 1.860296 3.641076 17 C 3.385695 1.553771 2.543585 3.546619 3.365098 18 H 3.967133 2.200805 3.513627 4.107421 4.263701 19 C 3.385717 2.543587 1.553771 3.546658 2.216950 20 H 3.967169 3.513628 2.200805 4.107485 2.514723 21 O 1.438532 2.386578 1.443590 2.080610 2.021112 22 O 1.438531 1.443589 2.386577 2.080612 3.129287 23 H 3.111832 1.106912 2.248548 3.889794 2.460396 16 17 18 19 20 16 H 0.000000 17 C 4.349494 0.000000 18 H 4.820685 1.107134 0.000000 19 C 4.349507 2.604853 3.711740 0.000000 20 H 4.820708 3.711740 4.818418 1.107134 0.000000 21 O 2.055334 3.492069 4.357996 2.480302 2.795450 22 O 2.055332 2.480305 2.795440 3.492093 4.358023 23 H 3.641099 2.216949 2.514732 3.365084 4.263684 21 22 23 21 O 0.000000 22 O 2.319794 0.000000 23 H 3.129308 2.021109 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 -2.021367 -0.670977 -0.663088 2 6 0 -2.021356 0.671045 -0.663047 3 1 0 -2.800347 -1.308273 -1.050151 4 1 0 -2.800324 1.308379 -1.050070 5 6 0 -0.698153 -0.772064 1.424581 6 1 0 0.221014 -1.165922 1.894613 7 1 0 -1.545062 -1.159656 2.016499 8 6 0 -0.698126 0.771984 1.424624 9 1 0 -1.545015 1.159572 2.016574 10 1 0 0.221060 1.165784 1.894667 11 6 0 2.310238 -0.000009 0.320797 12 6 0 0.417812 0.778490 -0.846641 13 6 0 0.417806 -0.778460 -0.846670 14 1 0 2.172322 -0.000014 1.411484 15 1 0 0.458238 -1.230164 -1.856413 16 1 0 3.354652 -0.000017 -0.024760 17 6 0 -0.795252 1.302430 -0.029226 18 1 0 -0.820797 2.409213 -0.040332 19 6 0 -0.795278 -1.302423 -0.029300 20 1 0 -0.820846 -2.409205 -0.040472 21 8 0 1.671797 -1.159898 -0.241720 22 8 0 1.671820 1.159896 -0.241710 23 1 0 0.458224 1.230232 -1.856368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9962006 1.1829124 1.0794727 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8824275644 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.03D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580170803 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14765 -19.14765 -10.27769 -10.24086 -10.24068 Alpha occ. eigenvalues -- -10.19385 -10.19382 -10.18538 -10.18456 -10.18350 Alpha occ. eigenvalues -- -10.18331 -1.06627 -0.98035 -0.86147 -0.74900 Alpha occ. eigenvalues -- -0.74802 -0.74026 -0.63789 -0.61411 -0.59080 Alpha occ. eigenvalues -- -0.58676 -0.52510 -0.50683 -0.49470 -0.47920 Alpha occ. eigenvalues -- -0.44874 -0.43146 -0.42912 -0.40644 -0.40322 Alpha occ. eigenvalues -- -0.39686 -0.38483 -0.37265 -0.35252 -0.32877 Alpha occ. eigenvalues -- -0.32243 -0.30244 -0.30192 -0.26047 -0.25984 Alpha occ. eigenvalues -- -0.23656 Alpha virt. eigenvalues -- 0.01189 0.07723 0.09608 0.10961 0.12296 Alpha virt. eigenvalues -- 0.13099 0.13849 0.14158 0.15468 0.17122 Alpha virt. eigenvalues -- 0.17127 0.17199 0.19808 0.20097 0.21021 Alpha virt. eigenvalues -- 0.21196 0.22367 0.22619 0.24154 0.24182 Alpha virt. eigenvalues -- 0.25304 0.28003 0.31554 0.34429 0.39522 Alpha virt. eigenvalues -- 0.42315 0.48554 0.49962 0.51428 0.53226 Alpha virt. eigenvalues -- 0.54710 0.55668 0.56245 0.59261 0.59901 Alpha virt. eigenvalues -- 0.60461 0.62300 0.63953 0.64078 0.66193 Alpha virt. eigenvalues -- 0.67640 0.67887 0.71018 0.71285 0.76778 Alpha virt. eigenvalues -- 0.79035 0.80528 0.80957 0.82985 0.83032 Alpha virt. eigenvalues -- 0.83975 0.84454 0.85253 0.85999 0.86536 Alpha virt. eigenvalues -- 0.88041 0.89754 0.91247 0.91356 0.93123 Alpha virt. eigenvalues -- 0.93544 0.94208 0.96125 1.02640 1.03843 Alpha virt. eigenvalues -- 1.07442 1.10504 1.11037 1.16056 1.17543 Alpha virt. eigenvalues -- 1.20468 1.22213 1.25671 1.30678 1.33229 Alpha virt. eigenvalues -- 1.37413 1.39407 1.49044 1.49879 1.53779 Alpha virt. eigenvalues -- 1.58092 1.58840 1.63513 1.64197 1.67775 Alpha virt. eigenvalues -- 1.69760 1.71901 1.72678 1.76052 1.77729 Alpha virt. eigenvalues -- 1.79338 1.82275 1.82764 1.86541 1.89782 Alpha virt. eigenvalues -- 1.92391 1.93318 1.96551 1.99081 2.00899 Alpha virt. eigenvalues -- 2.02432 2.04799 2.05125 2.07029 2.10044 Alpha virt. eigenvalues -- 2.11619 2.12540 2.18652 2.19826 2.20479 Alpha virt. eigenvalues -- 2.23321 2.25287 2.30793 2.34955 2.37143 Alpha virt. eigenvalues -- 2.38355 2.40896 2.42982 2.43583 2.44863 Alpha virt. eigenvalues -- 2.47321 2.53237 2.57588 2.60912 2.66296 Alpha virt. eigenvalues -- 2.66693 2.69643 2.69674 2.72951 2.77377 Alpha virt. eigenvalues -- 2.79153 2.82400 2.87152 2.89475 2.91068 Alpha virt. eigenvalues -- 2.99922 3.15482 4.00130 4.17087 4.18088 Alpha virt. eigenvalues -- 4.26518 4.28110 4.41315 4.42726 4.55474 Alpha virt. eigenvalues -- 4.56521 4.70922 5.02797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983510 0.652893 0.367390 -0.047102 -0.027123 0.005201 2 C 0.652893 4.983513 -0.047102 0.367390 -0.033990 0.000930 3 H 0.367390 -0.047102 0.592925 -0.006088 0.003722 -0.000203 4 H -0.047102 0.367390 -0.006088 0.592925 -0.000183 0.000021 5 C -0.027123 -0.033990 0.003722 -0.000183 5.091265 0.360351 6 H 0.005201 0.000930 -0.000203 0.000021 0.360351 0.592018 7 H -0.004650 0.002047 0.000532 -0.000009 0.368169 -0.035520 8 C -0.033990 -0.027122 -0.000183 0.003722 0.356201 -0.033960 9 H 0.002047 -0.004650 -0.000009 0.000532 -0.031260 0.004329 10 H 0.000930 0.005201 0.000021 -0.000203 -0.033960 -0.010774 11 C -0.000137 -0.000137 0.000001 0.000001 0.000672 -0.000770 12 C -0.016923 -0.036463 -0.000003 0.002535 -0.024052 0.002716 13 C -0.036463 -0.016923 0.002535 -0.000003 -0.025183 -0.010138 14 H -0.000099 -0.000099 0.000000 0.000000 -0.000802 0.000075 15 H 0.001992 0.001193 0.000254 0.000005 0.005600 0.000248 16 H 0.000015 0.000015 0.000000 0.000000 0.000134 0.000135 17 C -0.049663 0.343445 0.005336 -0.044085 -0.040078 0.001457 18 H 0.006461 -0.033941 -0.000115 -0.006155 0.005112 -0.000134 19 C 0.343449 -0.049664 -0.044085 0.005336 0.345125 -0.033090 20 H -0.033941 0.006461 -0.006155 -0.000115 -0.040281 -0.001175 21 O 0.002646 0.000862 -0.000059 0.000003 -0.002270 0.010515 22 O 0.000862 0.002646 0.000003 -0.000059 0.000972 -0.000425 23 H 0.001193 0.001992 0.000005 0.000255 0.000041 -0.000033 7 8 9 10 11 12 1 C -0.004650 -0.033990 0.002047 0.000930 -0.000137 -0.016923 2 C 0.002047 -0.027122 -0.004650 0.005201 -0.000137 -0.036463 3 H 0.000532 -0.000183 -0.000009 0.000021 0.000001 -0.000003 4 H -0.000009 0.003722 0.000532 -0.000203 0.000001 0.002535 5 C 0.368169 0.356201 -0.031260 -0.033960 0.000672 -0.024052 6 H -0.035520 -0.033960 0.004329 -0.010774 -0.000770 0.002716 7 H 0.593946 -0.031260 -0.011384 0.004329 0.000021 0.000184 8 C -0.031260 5.091266 0.368169 0.360350 0.000672 -0.025182 9 H -0.011384 0.368169 0.593945 -0.035520 0.000021 0.004407 10 H 0.004329 0.360350 -0.035520 0.592021 -0.000770 -0.010138 11 C 0.000021 0.000672 0.000021 -0.000770 4.658666 -0.053440 12 C 0.000184 -0.025182 0.004407 -0.010138 -0.053440 4.900121 13 C 0.004407 -0.024053 0.000184 0.002716 -0.053441 0.326202 14 H -0.000009 -0.000802 -0.000009 0.000076 0.348917 0.002746 15 H -0.000132 0.000041 0.000008 -0.000033 0.005708 -0.034496 16 H -0.000001 0.000134 -0.000001 0.000135 0.371236 0.002477 17 C 0.001703 0.345125 -0.030240 -0.033091 0.001006 0.345125 18 H -0.000147 -0.040281 -0.002441 -0.001175 -0.000358 -0.035521 19 C -0.030241 -0.040078 0.001704 0.001457 0.001007 -0.046057 20 H -0.002441 0.005112 -0.000147 -0.000134 -0.000358 0.005100 21 O 0.000196 0.000972 -0.000017 -0.000426 0.254162 -0.030755 22 O -0.000017 -0.002270 0.000196 0.010515 0.254162 0.218281 23 H 0.000008 0.005600 -0.000132 0.000248 0.005709 0.374679 13 14 15 16 17 18 1 C -0.036463 -0.000099 0.001992 0.000015 -0.049663 0.006461 2 C -0.016923 -0.000099 0.001193 0.000015 0.343445 -0.033941 3 H 0.002535 0.000000 0.000254 0.000000 0.005336 -0.000115 4 H -0.000003 0.000000 0.000005 0.000000 -0.044085 -0.006155 5 C -0.025183 -0.000802 0.005600 0.000134 -0.040078 0.005112 6 H -0.010138 0.000075 0.000248 0.000135 0.001457 -0.000134 7 H 0.004407 -0.000009 -0.000132 -0.000001 0.001703 -0.000147 8 C -0.024053 -0.000802 0.000041 0.000134 0.345125 -0.040281 9 H 0.000184 -0.000009 0.000008 -0.000001 -0.030240 -0.002441 10 H 0.002716 0.000076 -0.000033 0.000135 -0.033091 -0.001175 11 C -0.053441 0.348917 0.005708 0.371236 0.001006 -0.000358 12 C 0.326202 0.002746 -0.034496 0.002477 0.345125 -0.035521 13 C 4.900123 0.002747 0.374679 0.002477 -0.046057 0.005100 14 H 0.002747 0.680108 -0.000559 -0.062997 0.002357 0.000069 15 H 0.374679 -0.000559 0.609400 0.000256 0.003112 -0.000131 16 H 0.002477 -0.062997 0.000256 0.608926 -0.000406 -0.000002 17 C -0.046057 0.002357 0.003112 -0.000406 5.067610 0.369564 18 H 0.005100 0.000069 -0.000131 -0.000002 0.369564 0.608556 19 C 0.345124 0.002357 -0.057492 -0.000406 0.008922 -0.000026 20 H -0.035521 0.000069 -0.004849 -0.000002 -0.000026 0.000001 21 O 0.218281 -0.051678 -0.044556 -0.035165 -0.001104 -0.000069 22 O -0.030755 -0.051678 0.002506 -0.035165 -0.046938 0.000889 23 H -0.034496 -0.000559 -0.005295 0.000256 -0.057492 -0.004848 19 20 21 22 23 1 C 0.343449 -0.033941 0.002646 0.000862 0.001193 2 C -0.049664 0.006461 0.000862 0.002646 0.001992 3 H -0.044085 -0.006155 -0.000059 0.000003 0.000005 4 H 0.005336 -0.000115 0.000003 -0.000059 0.000255 5 C 0.345125 -0.040281 -0.002270 0.000972 0.000041 6 H -0.033090 -0.001175 0.010515 -0.000425 -0.000033 7 H -0.030241 -0.002441 0.000196 -0.000017 0.000008 8 C -0.040078 0.005112 0.000972 -0.002270 0.005600 9 H 0.001704 -0.000147 -0.000017 0.000196 -0.000132 10 H 0.001457 -0.000134 -0.000426 0.010515 0.000248 11 C 0.001007 -0.000358 0.254162 0.254162 0.005709 12 C -0.046057 0.005100 -0.030755 0.218281 0.374679 13 C 0.345124 -0.035521 0.218281 -0.030755 -0.034496 14 H 0.002357 0.000069 -0.051678 -0.051678 -0.000559 15 H -0.057492 -0.004849 -0.044556 0.002506 -0.005295 16 H -0.000406 -0.000002 -0.035165 -0.035165 0.000256 17 C 0.008922 -0.000026 -0.001104 -0.046938 -0.057492 18 H -0.000026 0.000001 -0.000069 0.000889 -0.004848 19 C 5.067608 0.369564 -0.046939 -0.001104 0.003112 20 H 0.369564 0.608556 0.000889 -0.000069 -0.000131 21 O -0.046939 0.000889 8.287645 -0.044956 0.002506 22 O -0.001104 -0.000069 -0.044956 8.287642 -0.044556 23 H 0.003112 -0.000131 0.002506 -0.044556 0.609399 Mulliken charges: 1 1 C -0.118499 2 C -0.118499 3 H 0.131278 4 H 0.131278 5 C -0.278181 6 H 0.148227 7 H 0.140269 8 C -0.278184 9 H 0.140270 10 H 0.148226 11 C 0.207450 12 C 0.128457 13 C 0.128457 14 H 0.129769 15 H 0.142539 16 H 0.147949 17 C -0.145583 18 H 0.129594 19 C -0.145583 20 H 0.129593 21 O -0.520684 22 O -0.520683 23 H 0.142539 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012780 2 C 0.012780 5 C 0.010315 8 C 0.010312 11 C 0.485168 12 C 0.270996 13 C 0.270996 17 C -0.015989 19 C -0.015990 21 O -0.520684 22 O -0.520683 Electronic spatial extent (au): = 1326.5741 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3268 Y= 0.0000 Z= 0.0737 Tot= 1.3289 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4437 YY= -66.7593 ZZ= -63.3288 XY= -0.0001 XZ= 1.9209 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4002 YY= -1.9154 ZZ= 1.5151 XY= -0.0001 XZ= 1.9209 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.5198 YYY= 0.0003 ZZZ= -2.5215 XYY= -9.5997 XXY= -0.0003 XXZ= 1.4969 XZZ= 6.6331 YZZ= -0.0001 YYZ= -2.7125 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4601 YYYY= -451.2394 ZZZZ= -382.9446 XXXY= -0.0009 XXXZ= 14.8938 YYYX= -0.0004 YYYZ= 0.0001 ZZZX= -8.2409 ZZZY= 0.0003 XXYY= -234.5798 XXZZ= -209.4124 YYZZ= -136.5633 XXYZ= 0.0002 YYXZ= 4.0847 ZZXY= 0.0003 N-N= 6.748824275644D+02 E-N=-2.514933433837D+03 KE= 4.958004956832D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004417135 0.001238651 0.002685159 2 6 0.004416862 -0.001239826 0.002684990 3 1 -0.006822256 0.000450116 -0.003598919 4 1 -0.006822183 -0.000448499 -0.003599111 5 6 0.003431207 -0.007568206 0.007632287 6 1 -0.005304117 0.001238643 -0.003059035 7 1 0.004050767 0.000757811 -0.004187276 8 6 0.003431636 0.007565503 0.007634567 9 1 0.004050824 -0.000756946 -0.004187538 10 1 -0.005304464 -0.001236951 -0.003059331 11 6 -0.018876188 0.000003702 -0.022504507 12 6 0.012685208 0.007690993 0.002899572 13 6 0.012684492 -0.007692671 0.002897308 14 1 0.007435432 -0.000000396 -0.000262007 15 1 -0.006980408 0.006311101 0.006050992 16 1 -0.001255529 -0.000001190 0.009743231 17 6 -0.002555934 0.001731067 -0.004914681 18 1 0.000251414 -0.008647329 -0.001027090 19 6 -0.002555867 -0.001729403 -0.004914864 20 1 0.000252151 0.008647608 -0.001024256 21 8 0.003175777 0.013500816 0.004032001 22 8 0.003174878 -0.013502230 0.004028880 23 1 -0.006980839 -0.006312364 0.006049626 ------------------------------------------------------------------- Cartesian Forces: Max 0.022504507 RMS 0.006522974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012960670 RMS 0.003030208 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 --- 0.00362 0.00608 0.01170 0.01236 0.01616 Eigenvalues --- 0.01885 0.01899 0.02727 0.03112 0.03627 Eigenvalues --- 0.03944 0.04341 0.04371 0.04909 0.04955 Eigenvalues --- 0.05162 0.05221 0.05498 0.06853 0.07142 Eigenvalues --- 0.07700 0.07746 0.07849 0.07849 0.08412 Eigenvalues --- 0.08424 0.08740 0.09521 0.10096 0.10410 Eigenvalues --- 0.11548 0.12000 0.12055 0.15987 0.15998 Eigenvalues --- 0.16286 0.18940 0.20822 0.23769 0.24151 Eigenvalues --- 0.25457 0.25791 0.27150 0.27719 0.27806 Eigenvalues --- 0.29933 0.32905 0.32905 0.32929 0.32929 Eigenvalues --- 0.33140 0.33140 0.33291 0.33291 0.33671 Eigenvalues --- 0.33752 0.36198 0.36198 0.36238 0.36284 Eigenvalues --- 0.39176 0.39432 0.50952 RFO step: Lambda=-7.76445656D-03 EMin= 3.62390616D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02186639 RMS(Int)= 0.00057760 Iteration 2 RMS(Cart)= 0.00051066 RMS(Int)= 0.00028572 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00028572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53606 -0.00445 0.00000 -0.01030 -0.01039 2.52566 R2 2.03773 0.00596 0.00000 0.01611 0.01611 2.05384 R3 2.86822 0.00117 0.00000 0.00178 0.00174 2.86996 R4 2.03773 0.00596 0.00000 0.01611 0.01611 2.05384 R5 2.86822 0.00117 0.00000 0.00178 0.00174 2.86996 R6 2.08806 -0.00616 0.00000 -0.01816 -0.01816 2.06990 R7 2.08543 -0.00561 0.00000 -0.01645 -0.01645 2.06898 R8 2.91783 0.00357 0.00000 0.01772 0.01749 2.93532 R9 2.93029 -0.00021 0.00000 0.00113 0.00105 2.93134 R10 2.08543 -0.00561 0.00000 -0.01645 -0.01645 2.06898 R11 2.08806 -0.00616 0.00000 -0.01816 -0.01816 2.06990 R12 2.93029 -0.00021 0.00000 0.00113 0.00105 2.93134 R13 2.07751 -0.00130 0.00000 -0.00377 -0.00377 2.07375 R14 2.07888 -0.00412 0.00000 -0.01197 -0.01197 2.06691 R15 2.71843 -0.01296 0.00000 -0.03313 -0.03299 2.68544 R16 2.71843 -0.01296 0.00000 -0.03313 -0.03299 2.68544 R17 2.94221 -0.00486 0.00000 -0.01563 -0.01548 2.92673 R18 2.93620 -0.00206 0.00000 -0.00743 -0.00732 2.92888 R19 2.72799 -0.00489 0.00000 -0.01187 -0.01191 2.71607 R20 2.09176 -0.00844 0.00000 -0.02503 -0.02503 2.06673 R21 2.09176 -0.00844 0.00000 -0.02503 -0.02503 2.06673 R22 2.93620 -0.00206 0.00000 -0.00743 -0.00732 2.92888 R23 2.72799 -0.00489 0.00000 -0.01187 -0.01192 2.71607 R24 2.09218 -0.00864 0.00000 -0.02565 -0.02565 2.06653 R25 2.09218 -0.00864 0.00000 -0.02565 -0.02565 2.06653 A1 2.20313 -0.00490 0.00000 -0.02692 -0.02689 2.17624 A2 1.99985 -0.00019 0.00000 -0.00586 -0.00592 1.99392 A3 2.08010 0.00511 0.00000 0.03284 0.03287 2.11298 A4 2.20313 -0.00490 0.00000 -0.02692 -0.02689 2.17624 A5 1.99985 -0.00019 0.00000 -0.00586 -0.00592 1.99392 A6 2.08011 0.00511 0.00000 0.03284 0.03287 2.11298 A7 1.85985 -0.00024 0.00000 0.00183 0.00170 1.86154 A8 1.93523 0.00125 0.00000 0.01247 0.01237 1.94760 A9 1.90607 0.00012 0.00000 -0.00074 -0.00067 1.90540 A10 1.92967 0.00114 0.00000 0.01010 0.01002 1.93969 A11 1.91209 -0.00082 0.00000 -0.01310 -0.01306 1.89903 A12 1.91990 -0.00144 0.00000 -0.01051 -0.01053 1.90937 A13 1.92967 0.00114 0.00000 0.01010 0.01003 1.93969 A14 1.93523 0.00125 0.00000 0.01247 0.01237 1.94760 A15 1.91990 -0.00144 0.00000 -0.01051 -0.01053 1.90937 A16 1.85984 -0.00024 0.00000 0.00183 0.00170 1.86154 A17 1.91209 -0.00082 0.00000 -0.01309 -0.01306 1.89903 A18 1.90607 0.00012 0.00000 -0.00074 -0.00067 1.90540 A19 2.01610 -0.00808 0.00000 -0.07561 -0.07553 1.94057 A20 1.90950 0.00115 0.00000 0.01029 0.01016 1.91966 A21 1.90950 0.00115 0.00000 0.01029 0.01016 1.91967 A22 1.87393 0.00169 0.00000 0.02270 0.02204 1.89598 A23 1.87393 0.00169 0.00000 0.02270 0.02204 1.89597 A24 1.87576 0.00315 0.00000 0.01550 0.01527 1.89104 A25 1.91475 0.00032 0.00000 -0.00339 -0.00353 1.91122 A26 1.83819 -0.00159 0.00000 -0.00126 -0.00139 1.83680 A27 1.99116 -0.00111 0.00000 -0.03081 -0.03188 1.95928 A28 1.94835 0.00316 0.00000 0.03345 0.03338 1.98173 A29 1.95065 -0.00279 0.00000 -0.03567 -0.03706 1.91358 A30 1.81596 0.00238 0.00000 0.04426 0.04490 1.86086 A31 1.99116 -0.00111 0.00000 -0.03081 -0.03188 1.95928 A32 1.91475 0.00032 0.00000 -0.00339 -0.00353 1.91122 A33 1.83819 -0.00159 0.00000 -0.00125 -0.00139 1.83680 A34 1.95065 -0.00279 0.00000 -0.03567 -0.03706 1.91359 A35 1.81596 0.00238 0.00000 0.04426 0.04490 1.86086 A36 1.94835 0.00316 0.00000 0.03344 0.03337 1.98172 A37 1.87530 0.00150 0.00000 0.01241 0.01245 1.88776 A38 1.84494 0.00100 0.00000 0.01657 0.01660 1.86153 A39 1.97472 -0.00101 0.00000 -0.01267 -0.01263 1.96209 A40 1.90603 -0.00115 0.00000 -0.00842 -0.00846 1.89757 A41 1.93138 -0.00011 0.00000 0.00327 0.00315 1.93454 A42 1.92819 -0.00018 0.00000 -0.01030 -0.01032 1.91787 A43 1.87530 0.00150 0.00000 0.01241 0.01245 1.88775 A44 1.84494 0.00100 0.00000 0.01657 0.01659 1.86154 A45 1.97472 -0.00101 0.00000 -0.01267 -0.01263 1.96208 A46 1.90603 -0.00115 0.00000 -0.00842 -0.00846 1.89757 A47 1.93138 -0.00011 0.00000 0.00327 0.00315 1.93454 A48 1.92819 -0.00018 0.00000 -0.01030 -0.01032 1.91787 A49 1.91383 -0.00001 0.00000 -0.00725 -0.00703 1.90680 A50 1.91383 -0.00001 0.00000 -0.00725 -0.00703 1.90679 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12563 0.00086 0.00000 0.00529 0.00509 3.13073 D3 -3.12563 -0.00086 0.00000 -0.00530 -0.00510 -3.13072 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00266 0.00086 0.00000 0.00818 0.00826 1.01092 D6 -1.03112 0.00098 0.00000 0.00385 0.00362 -1.02749 D7 3.13978 0.00113 0.00000 0.01292 0.01281 -3.13060 D8 -2.12418 0.00016 0.00000 0.00384 0.00395 -2.12023 D9 2.12523 0.00028 0.00000 -0.00048 -0.00070 2.12453 D10 0.01294 0.00043 0.00000 0.00858 0.00849 0.02143 D11 -1.00266 -0.00086 0.00000 -0.00818 -0.00826 -1.01093 D12 1.03112 -0.00098 0.00000 -0.00385 -0.00362 1.02749 D13 -3.13979 -0.00113 0.00000 -0.01292 -0.01280 3.13059 D14 2.12418 -0.00016 0.00000 -0.00384 -0.00395 2.12024 D15 -2.12522 -0.00028 0.00000 0.00048 0.00069 -2.12453 D16 -0.01294 -0.00043 0.00000 -0.00858 -0.00849 -0.02143 D17 -2.05886 -0.00121 0.00000 -0.01647 -0.01659 -2.07545 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 2.11022 0.00002 0.00000 0.00025 0.00017 2.11038 D20 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D21 2.05889 0.00121 0.00000 0.01647 0.01658 2.07547 D22 -2.11409 0.00123 0.00000 0.01672 0.01675 -2.09734 D23 2.11412 -0.00123 0.00000 -0.01673 -0.01676 2.09736 D24 -2.11019 -0.00002 0.00000 -0.00026 -0.00018 -2.11037 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D26 -3.08159 -0.00088 0.00000 -0.01404 -0.01407 -3.09566 D27 -1.08834 0.00050 0.00000 0.00765 0.00766 -1.08068 D28 1.03786 -0.00055 0.00000 -0.00865 -0.00870 1.02916 D29 1.17065 -0.00020 0.00000 -0.00843 -0.00843 1.16222 D30 -3.11929 0.00118 0.00000 0.01326 0.01330 -3.10599 D31 -0.99309 0.00013 0.00000 -0.00303 -0.00305 -0.99615 D32 -0.95396 -0.00016 0.00000 -0.00574 -0.00588 -0.95984 D33 1.03929 0.00122 0.00000 0.01595 0.01585 1.05514 D34 -3.11770 0.00016 0.00000 -0.00035 -0.00051 -3.11821 D35 0.95394 0.00016 0.00000 0.00575 0.00589 0.95983 D36 -1.03930 -0.00122 0.00000 -0.01594 -0.01584 -1.05514 D37 3.11769 -0.00016 0.00000 0.00035 0.00052 3.11820 D38 -1.17066 0.00020 0.00000 0.00843 0.00843 -1.16223 D39 3.11928 -0.00118 0.00000 -0.01326 -0.01330 3.10598 D40 0.99308 -0.00013 0.00000 0.00304 0.00306 0.99614 D41 3.08157 0.00088 0.00000 0.01405 0.01408 3.09565 D42 1.08833 -0.00050 0.00000 -0.00765 -0.00765 1.08068 D43 -1.03787 0.00055 0.00000 0.00865 0.00871 -1.02917 D44 1.79216 0.00328 0.00000 0.02100 0.02111 1.81327 D45 -2.29080 -0.00488 0.00000 -0.05109 -0.05151 -2.34231 D46 -0.27954 -0.00054 0.00000 -0.00587 -0.00606 -0.28560 D47 -1.79214 -0.00328 0.00000 -0.02100 -0.02112 -1.81326 D48 2.29082 0.00488 0.00000 0.05108 0.05150 2.34233 D49 0.27956 0.00054 0.00000 0.00587 0.00605 0.28561 D50 2.20377 -0.00434 0.00000 -0.07437 -0.07405 2.12972 D51 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D52 -2.09916 -0.00299 0.00000 -0.03715 -0.03700 -2.13616 D53 -1.98024 -0.00134 0.00000 -0.03723 -0.03705 -2.01729 D54 2.09920 0.00299 0.00000 0.03714 0.03699 2.13619 D55 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D56 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D57 -2.20372 0.00434 0.00000 0.07436 0.07403 -2.12969 D58 1.98028 0.00134 0.00000 0.03722 0.03704 2.01733 D59 -0.97671 0.00057 0.00000 0.00125 0.00111 -0.97560 D60 1.03613 0.00228 0.00000 0.02025 0.02016 1.05629 D61 -3.11893 0.00128 0.00000 0.01217 0.01210 -3.10683 D62 -3.00753 0.00045 0.00000 -0.01505 -0.01522 -3.02276 D63 -0.99469 0.00217 0.00000 0.00395 0.00382 -0.99087 D64 1.13343 0.00116 0.00000 -0.00413 -0.00424 1.12919 D65 1.24984 -0.00276 0.00000 -0.06906 -0.06859 1.18125 D66 -3.02050 -0.00105 0.00000 -0.05006 -0.04954 -3.07005 D67 -0.89238 -0.00205 0.00000 -0.05814 -0.05760 -0.94998 D68 -0.17006 0.00012 0.00000 -0.00163 -0.00172 -0.17178 D69 1.90684 0.00122 0.00000 0.01137 0.01140 1.91824 D70 -2.26991 0.00099 0.00000 0.01323 0.01406 -2.25585 D71 0.97668 -0.00057 0.00000 -0.00124 -0.00110 0.97558 D72 -1.03616 -0.00228 0.00000 -0.02024 -0.02014 -1.05630 D73 3.11890 -0.00128 0.00000 -0.01216 -0.01208 3.10682 D74 -1.24987 0.00276 0.00000 0.06907 0.06860 -1.18128 D75 3.02047 0.00105 0.00000 0.05007 0.04955 3.07002 D76 0.89235 0.00205 0.00000 0.05815 0.05761 0.94996 D77 3.00750 -0.00045 0.00000 0.01506 0.01523 3.02274 D78 0.99466 -0.00216 0.00000 -0.00394 -0.00381 0.99085 D79 -1.13346 -0.00116 0.00000 0.00414 0.00425 -1.12921 D80 0.17002 -0.00012 0.00000 0.00164 0.00173 0.17174 D81 2.26987 -0.00099 0.00000 -0.01323 -0.01405 2.25582 D82 -1.90688 -0.00122 0.00000 -0.01135 -0.01139 -1.91827 Item Value Threshold Converged? Maximum Force 0.012961 0.000450 NO RMS Force 0.003030 0.000300 NO Maximum Displacement 0.103047 0.001800 NO RMS Displacement 0.021941 0.001200 NO Predicted change in Energy=-4.175941D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.395247 -0.335596 -0.004628 2 6 0 -2.395191 1.000926 -0.004422 3 1 0 -3.186124 -0.954046 -0.420875 4 1 0 -3.186015 1.619571 -0.420479 5 6 0 -1.099750 -0.444368 2.114591 6 1 0 -0.199609 -0.847520 2.591034 7 1 0 -1.954369 -0.839201 2.673555 8 6 0 -1.099677 1.108936 2.114828 9 1 0 -1.954253 1.503679 2.673921 10 1 0 -0.199495 1.511859 2.591387 11 6 0 1.935141 0.332338 1.026565 12 6 0 0.061039 1.106956 -0.122266 13 6 0 0.060978 -0.441801 -0.122494 14 1 0 1.824389 0.332191 2.118341 15 1 0 0.059909 -0.855919 -1.134723 16 1 0 2.989661 0.332332 0.736217 17 6 0 -1.176771 1.624378 0.653806 18 1 0 -1.202047 2.717333 0.627661 19 6 0 -1.176882 -0.959355 0.653410 20 1 0 -1.202252 -2.052299 0.626928 21 8 0 1.312362 -0.819768 0.474972 22 8 0 1.312465 1.484649 0.475285 23 1 0 0.059984 1.521372 -1.134373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336522 0.000000 3 H 1.086843 2.149634 0.000000 4 H 2.149634 1.086843 2.573618 0.000000 5 C 2.486209 2.873544 3.322848 3.878005 0.000000 6 H 3.438074 3.869589 4.242902 4.906564 1.095346 7 H 2.760554 3.279017 3.332553 4.139512 1.094855 8 C 2.873546 2.486210 3.878008 3.322850 1.553303 9 H 3.279030 2.760563 4.139528 3.332564 2.199526 10 H 3.869588 3.438074 4.906563 4.242904 2.205587 11 C 4.501306 4.501302 5.475146 5.475139 3.316268 12 C 2.850988 2.461340 3.857585 3.300767 2.959318 13 C 2.461343 2.850994 3.300772 3.857592 2.520286 14 H 4.770562 4.770554 5.762574 5.762560 3.025499 15 H 2.752388 3.279172 3.325047 4.144180 3.474510 16 H 5.476515 5.476513 6.413576 6.413573 4.384799 17 C 2.399941 1.518718 3.441033 2.278415 2.533680 18 H 3.338247 2.183844 4.302908 2.497961 3.495393 19 C 1.518718 2.399942 2.278414 3.441034 1.551196 20 H 2.183843 3.338247 2.497959 4.302907 2.192964 21 O 3.769722 4.158208 4.588785 5.194960 2.940674 22 O 4.158213 3.769724 5.194963 4.588782 3.496742 23 H 3.279148 2.752369 4.144151 3.325026 3.970501 6 7 8 9 10 6 H 0.000000 7 H 1.756718 0.000000 8 C 2.205587 2.199525 0.000000 9 H 2.934925 2.342880 1.094855 0.000000 10 H 2.359379 2.934930 1.095346 1.756717 0.000000 11 C 2.897721 4.383306 3.316254 4.383288 2.897690 12 C 3.354088 3.958031 2.520288 3.469503 2.756036 13 C 2.756038 3.469501 2.959309 3.958028 3.354069 14 H 2.389922 3.994926 3.025476 3.994895 2.389873 15 H 3.734794 4.308199 3.970500 4.912263 4.422392 16 H 3.873480 5.437757 4.384789 5.437743 3.873456 17 C 3.289069 3.279217 1.551196 2.167928 2.173004 18 H 4.191407 4.171403 2.192963 2.495186 2.512866 19 C 2.173006 2.167927 2.533679 3.279224 3.289063 20 H 2.512866 2.495189 3.495393 4.171411 4.191401 21 O 2.600875 3.937725 3.496708 4.572151 3.493052 22 O 3.493103 4.572184 2.940695 3.937742 2.600894 23 H 4.422408 4.912253 3.474510 4.308197 3.734796 11 12 13 14 15 11 C 0.000000 12 C 2.330688 0.000000 13 C 2.330690 1.548757 0.000000 14 H 1.097379 2.954655 2.954661 0.000000 15 H 3.098325 2.208608 1.093665 3.886826 0.000000 16 H 1.093762 3.148629 3.148627 1.807796 3.673663 17 C 3.390032 1.549899 2.530565 3.580722 3.298498 18 H 3.960969 2.179699 3.483976 4.131627 4.179313 19 C 3.390045 2.530566 1.549899 3.580746 2.176642 20 H 3.960990 3.483976 2.179699 4.131666 2.475437 21 O 1.421076 2.373767 1.437285 2.071194 2.039868 22 O 1.421076 1.437284 2.373767 2.071197 3.104719 23 H 3.098334 1.093664 2.208608 3.886827 2.377291 16 17 18 19 20 16 H 0.000000 17 C 4.362950 0.000000 18 H 4.823944 1.093559 0.000000 19 C 4.362957 2.583733 3.676864 0.000000 20 H 4.823956 3.676864 4.769632 1.093559 0.000000 21 O 2.051564 3.493082 4.342425 2.499532 2.804552 22 O 2.051562 2.499538 2.804549 3.493097 4.342441 23 H 3.673681 2.176639 2.475440 3.298486 4.179300 21 22 23 21 O 0.000000 22 O 2.304417 0.000000 23 H 3.104735 2.039867 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 -2.029788 -0.668239 -0.666829 2 6 0 -2.029782 0.668283 -0.666801 3 1 0 -2.827256 -1.286775 -1.070174 4 1 0 -2.827243 1.286843 -1.070122 5 6 0 -0.700252 -0.776679 1.431220 6 1 0 0.207477 -1.179734 1.893126 7 1 0 -1.545722 -1.171470 2.003957 8 6 0 -0.700237 0.776624 1.431249 9 1 0 -1.545693 1.171411 2.004010 10 1 0 0.207504 1.179645 1.893163 11 6 0 2.316653 -0.000006 0.294250 12 6 0 0.424221 0.774389 -0.824287 13 6 0 0.424218 -0.774368 -0.824308 14 1 0 2.223536 -0.000010 1.387671 15 1 0 0.406829 -1.188621 -1.836333 16 1 0 3.366349 -0.000011 -0.013081 17 6 0 -0.800922 1.291869 -0.028407 18 1 0 -0.826659 2.384819 -0.054286 19 6 0 -0.800937 -1.291865 -0.028457 20 1 0 -0.826688 -2.384813 -0.054381 21 8 0 1.685098 -1.152209 -0.247067 22 8 0 1.685114 1.152208 -0.247062 23 1 0 0.406815 1.188670 -1.836300 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0153663 1.1750109 1.0752687 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.8848382293 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.23D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\exo-optfreq631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000785 -0.000001 Ang= 0.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584482769 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0093 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 0.002325029 -0.003942380 0.000586029 2 6 0.002325350 0.003942015 0.000587392 3 1 -0.000595307 0.000877927 -0.000147263 4 1 -0.000595365 -0.000877819 -0.000147543 5 6 -0.000521573 -0.000847595 0.001519980 6 1 0.000093618 0.000409927 -0.000558874 7 1 -0.000102649 0.000533471 0.000123620 8 6 -0.000521415 0.000847281 0.001520339 9 1 -0.000102789 -0.000533592 0.000123372 10 1 0.000093633 -0.000409767 -0.000558897 11 6 -0.008665393 0.000001323 -0.007620330 12 6 0.004541588 0.002888874 0.001759735 13 6 0.004541433 -0.002889909 0.001759204 14 1 0.001900562 -0.000000303 0.002407615 15 1 -0.000542439 0.000415342 -0.000588925 16 1 0.002122687 -0.000000369 0.001960126 17 6 -0.000895205 0.000321876 -0.001137428 18 1 0.000143362 0.000331483 0.000200327 19 6 -0.000895275 -0.000321379 -0.001137504 20 1 0.000143387 -0.000331535 0.000200361 21 8 -0.002125151 0.005008810 -0.000130717 22 8 -0.002125899 -0.005008585 -0.000131533 23 1 -0.000542190 -0.000415094 -0.000589087 ------------------------------------------------------------------- Cartesian Forces: Max 0.008665393 RMS 0.002199282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005146030 RMS 0.000931547 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.31D-03 DEPred=-4.18D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 5.0454D-01 8.5812D-01 Trust test= 1.03D+00 RLast= 2.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01136 0.01237 0.01605 Eigenvalues --- 0.01844 0.01947 0.02867 0.03133 0.03600 Eigenvalues --- 0.04167 0.04407 0.04474 0.04916 0.04946 Eigenvalues --- 0.05166 0.05189 0.05474 0.06577 0.06939 Eigenvalues --- 0.07475 0.07645 0.07766 0.07811 0.08225 Eigenvalues --- 0.08403 0.08807 0.09132 0.10018 0.10278 Eigenvalues --- 0.11770 0.12074 0.12172 0.15550 0.15994 Eigenvalues --- 0.16305 0.19036 0.20822 0.23758 0.24186 Eigenvalues --- 0.25274 0.25780 0.27160 0.27771 0.27793 Eigenvalues --- 0.29951 0.32068 0.32905 0.32918 0.32929 Eigenvalues --- 0.33097 0.33140 0.33252 0.33291 0.33688 Eigenvalues --- 0.34316 0.35037 0.36198 0.36214 0.36255 Eigenvalues --- 0.39422 0.39491 0.51680 RFO step: Lambda=-5.78256123D-04 EMin= 3.65375213D-03 Quartic linear search produced a step of 0.11120. Iteration 1 RMS(Cart)= 0.00843480 RMS(Int)= 0.00009815 Iteration 2 RMS(Cart)= 0.00008328 RMS(Int)= 0.00004135 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52566 0.00264 -0.00116 0.00571 0.00455 2.53021 R2 2.05384 -0.00001 0.00179 -0.00065 0.00114 2.05497 R3 2.86996 -0.00175 0.00019 -0.00631 -0.00611 2.86385 R4 2.05384 -0.00001 0.00179 -0.00065 0.00114 2.05497 R5 2.86996 -0.00175 0.00019 -0.00631 -0.00611 2.86385 R6 2.06990 -0.00032 -0.00202 -0.00035 -0.00237 2.06753 R7 2.06898 -0.00005 -0.00183 0.00048 -0.00135 2.06762 R8 2.93532 0.00060 0.00194 0.00092 0.00282 2.93814 R9 2.93134 0.00123 0.00012 0.00464 0.00474 2.93608 R10 2.06898 -0.00005 -0.00183 0.00048 -0.00135 2.06762 R11 2.06990 -0.00032 -0.00202 -0.00035 -0.00237 2.06753 R12 2.93134 0.00123 0.00012 0.00464 0.00474 2.93608 R13 2.07375 0.00220 -0.00042 0.00739 0.00697 2.08072 R14 2.06691 0.00153 -0.00133 0.00550 0.00416 2.07107 R15 2.68544 -0.00403 -0.00367 -0.01136 -0.01498 2.67046 R16 2.68544 -0.00403 -0.00367 -0.01136 -0.01498 2.67046 R17 2.92673 0.00079 -0.00172 0.00680 0.00507 2.93180 R18 2.92888 0.00006 -0.00081 0.00070 -0.00010 2.92879 R19 2.71607 -0.00515 -0.00132 -0.01369 -0.01503 2.70104 R20 2.06673 0.00039 -0.00278 0.00229 -0.00050 2.06623 R21 2.06673 0.00039 -0.00278 0.00229 -0.00050 2.06623 R22 2.92888 0.00006 -0.00081 0.00070 -0.00010 2.92879 R23 2.71607 -0.00515 -0.00132 -0.01369 -0.01503 2.70104 R24 2.06653 0.00032 -0.00285 0.00209 -0.00076 2.06577 R25 2.06653 0.00032 -0.00285 0.00209 -0.00076 2.06577 A1 2.17624 -0.00117 -0.00299 -0.00780 -0.01080 2.16544 A2 1.99392 0.00015 -0.00066 0.00302 0.00235 1.99627 A3 2.11298 0.00101 0.00366 0.00472 0.00837 2.12135 A4 2.17624 -0.00117 -0.00299 -0.00780 -0.01080 2.16544 A5 1.99392 0.00015 -0.00066 0.00302 0.00235 1.99627 A6 2.11298 0.00101 0.00366 0.00472 0.00837 2.12135 A7 1.86154 0.00026 0.00019 0.00432 0.00449 1.86604 A8 1.94760 -0.00016 0.00138 -0.00467 -0.00331 1.94429 A9 1.90540 -0.00025 -0.00007 -0.00410 -0.00417 1.90123 A10 1.93969 -0.00030 0.00111 -0.00341 -0.00231 1.93738 A11 1.89903 0.00036 -0.00145 0.00585 0.00441 1.90344 A12 1.90937 0.00011 -0.00117 0.00223 0.00105 1.91042 A13 1.93969 -0.00030 0.00111 -0.00341 -0.00231 1.93738 A14 1.94760 -0.00016 0.00138 -0.00467 -0.00331 1.94429 A15 1.90937 0.00011 -0.00117 0.00223 0.00105 1.91042 A16 1.86154 0.00026 0.00019 0.00432 0.00449 1.86603 A17 1.89903 0.00036 -0.00145 0.00585 0.00441 1.90344 A18 1.90540 -0.00025 -0.00007 -0.00410 -0.00417 1.90123 A19 1.94057 -0.00226 -0.00840 -0.02180 -0.03018 1.91039 A20 1.91966 0.00035 0.00113 0.00536 0.00644 1.92610 A21 1.91967 0.00035 0.00113 0.00536 0.00644 1.92611 A22 1.89598 0.00026 0.00245 0.00421 0.00652 1.90250 A23 1.89597 0.00026 0.00245 0.00421 0.00652 1.90250 A24 1.89104 0.00112 0.00170 0.00324 0.00485 1.89588 A25 1.91122 0.00021 -0.00039 0.00164 0.00123 1.91245 A26 1.83680 -0.00054 -0.00015 -0.00247 -0.00267 1.83413 A27 1.95928 -0.00015 -0.00354 -0.00284 -0.00648 1.95280 A28 1.98173 -0.00008 0.00371 -0.00486 -0.00114 1.98059 A29 1.91358 0.00000 -0.00412 0.00245 -0.00185 1.91174 A30 1.86086 0.00055 0.00499 0.00576 0.01083 1.87169 A31 1.95928 -0.00015 -0.00354 -0.00284 -0.00648 1.95280 A32 1.91122 0.00021 -0.00039 0.00164 0.00123 1.91245 A33 1.83680 -0.00054 -0.00015 -0.00247 -0.00267 1.83413 A34 1.91359 0.00000 -0.00412 0.00245 -0.00185 1.91174 A35 1.86086 0.00055 0.00499 0.00576 0.01084 1.87169 A36 1.98172 -0.00008 0.00371 -0.00486 -0.00114 1.98058 A37 1.88776 -0.00006 0.00138 -0.00181 -0.00042 1.88734 A38 1.86153 -0.00064 0.00185 -0.00693 -0.00510 1.85644 A39 1.96209 0.00033 -0.00140 0.00446 0.00306 1.96515 A40 1.89757 0.00021 -0.00094 0.00165 0.00071 1.89828 A41 1.93454 -0.00007 0.00035 -0.00008 0.00025 1.93478 A42 1.91787 0.00019 -0.00115 0.00239 0.00124 1.91911 A43 1.88775 -0.00006 0.00138 -0.00181 -0.00042 1.88733 A44 1.86154 -0.00064 0.00185 -0.00693 -0.00510 1.85644 A45 1.96208 0.00033 -0.00140 0.00446 0.00306 1.96515 A46 1.89757 0.00021 -0.00094 0.00165 0.00071 1.89828 A47 1.93454 -0.00007 0.00035 -0.00008 0.00024 1.93478 A48 1.91787 0.00019 -0.00115 0.00239 0.00124 1.91911 A49 1.90680 -0.00005 -0.00078 -0.00181 -0.00259 1.90421 A50 1.90679 -0.00005 -0.00078 -0.00181 -0.00259 1.90420 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.13073 -0.00015 0.00057 -0.00693 -0.00634 3.12439 D3 -3.13072 0.00015 -0.00057 0.00693 0.00633 -3.12439 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.01092 -0.00020 0.00092 -0.00354 -0.00262 1.00831 D6 -1.02749 -0.00009 0.00040 -0.00096 -0.00060 -1.02809 D7 -3.13060 -0.00010 0.00142 -0.00199 -0.00059 -3.13119 D8 -2.12023 -0.00003 0.00044 0.00320 0.00367 -2.11656 D9 2.12453 0.00008 -0.00008 0.00578 0.00569 2.13022 D10 0.02143 0.00006 0.00094 0.00475 0.00570 0.02713 D11 -1.01093 0.00020 -0.00092 0.00354 0.00262 -1.00831 D12 1.02749 0.00009 -0.00040 0.00096 0.00060 1.02809 D13 3.13059 0.00010 -0.00142 0.00199 0.00059 3.13119 D14 2.12024 0.00003 -0.00044 -0.00320 -0.00367 2.11656 D15 -2.12453 -0.00008 0.00008 -0.00578 -0.00569 -2.13022 D16 -0.02143 -0.00006 -0.00094 -0.00475 -0.00570 -0.02713 D17 -2.07545 -0.00002 -0.00184 -0.00010 -0.00195 -2.07740 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.11038 -0.00034 0.00002 -0.00668 -0.00667 2.10372 D20 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D21 2.07547 0.00002 0.00184 0.00009 0.00194 2.07741 D22 -2.09734 -0.00032 0.00186 -0.00659 -0.00472 -2.10206 D23 2.09736 0.00032 -0.00186 0.00658 0.00471 2.10207 D24 -2.11037 0.00034 -0.00002 0.00667 0.00666 -2.10371 D25 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.09566 0.00051 -0.00156 0.01096 0.00940 -3.08626 D27 -1.08068 -0.00016 0.00085 0.00269 0.00354 -1.07714 D28 1.02916 0.00018 -0.00097 0.00666 0.00569 1.03485 D29 1.16222 0.00014 -0.00094 0.00483 0.00390 1.16612 D30 -3.10599 -0.00053 0.00148 -0.00344 -0.00196 -3.10795 D31 -0.99615 -0.00020 -0.00034 0.00053 0.00019 -0.99596 D32 -0.95984 0.00022 -0.00065 0.00399 0.00333 -0.95652 D33 1.05514 -0.00045 0.00176 -0.00428 -0.00253 1.05260 D34 -3.11821 -0.00012 -0.00006 -0.00031 -0.00038 -3.11859 D35 0.95983 -0.00022 0.00065 -0.00399 -0.00332 0.95651 D36 -1.05514 0.00045 -0.00176 0.00428 0.00254 -1.05261 D37 3.11820 0.00012 0.00006 0.00031 0.00039 3.11859 D38 -1.16223 -0.00014 0.00094 -0.00482 -0.00389 -1.16612 D39 3.10598 0.00053 -0.00148 0.00345 0.00197 3.10794 D40 0.99614 0.00020 0.00034 -0.00052 -0.00018 0.99595 D41 3.09565 -0.00051 0.00157 -0.01096 -0.00939 3.08626 D42 1.08068 0.00016 -0.00085 -0.00269 -0.00353 1.07714 D43 -1.02917 -0.00018 0.00097 -0.00666 -0.00568 -1.03485 D44 1.81327 0.00099 0.00235 -0.00498 -0.00260 1.81067 D45 -2.34231 -0.00141 -0.00573 -0.02584 -0.03166 -2.37397 D46 -0.28560 -0.00034 -0.00067 -0.01670 -0.01743 -0.30303 D47 -1.81326 -0.00099 -0.00235 0.00498 0.00259 -1.81066 D48 2.34233 0.00141 0.00573 0.02584 0.03165 2.37398 D49 0.28561 0.00034 0.00067 0.01670 0.01743 0.30304 D50 2.12972 0.00005 -0.00823 0.00236 -0.00584 2.12388 D51 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D52 -2.13616 0.00030 -0.00411 0.00636 0.00226 -2.13390 D53 -2.01729 -0.00026 -0.00412 -0.00401 -0.00811 -2.02539 D54 2.13619 -0.00030 0.00411 -0.00637 -0.00227 2.13391 D55 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D56 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D57 -2.12969 -0.00005 0.00823 -0.00237 0.00582 -2.12387 D58 2.01733 0.00026 0.00412 0.00399 0.00809 2.02542 D59 -0.97560 -0.00009 0.00012 0.00030 0.00039 -0.97521 D60 1.05629 -0.00038 0.00224 -0.00465 -0.00242 1.05386 D61 -3.10683 -0.00021 0.00134 -0.00223 -0.00090 -3.10774 D62 -3.02276 0.00051 -0.00169 0.00532 0.00363 -3.01913 D63 -0.99087 0.00021 0.00043 0.00038 0.00081 -0.99006 D64 1.12919 0.00038 -0.00047 0.00280 0.00233 1.13152 D65 1.18125 -0.00014 -0.00763 -0.00054 -0.00811 1.17314 D66 -3.07005 -0.00043 -0.00551 -0.00549 -0.01093 -3.08097 D67 -0.94998 -0.00026 -0.00641 -0.00307 -0.00941 -0.95939 D68 -0.17178 -0.00004 -0.00019 -0.00935 -0.00952 -0.18130 D69 1.91824 -0.00018 0.00127 -0.01170 -0.01040 1.90783 D70 -2.25585 0.00014 0.00156 -0.00764 -0.00594 -2.26180 D71 0.97558 0.00009 -0.00012 -0.00029 -0.00038 0.97520 D72 -1.05630 0.00038 -0.00224 0.00466 0.00243 -1.05387 D73 3.10682 0.00021 -0.00134 0.00224 0.00091 3.10773 D74 -1.18128 0.00014 0.00763 0.00055 0.00812 -1.17315 D75 3.07002 0.00043 0.00551 0.00550 0.01094 3.08097 D76 0.94996 0.00026 0.00641 0.00308 0.00942 0.95938 D77 3.02274 -0.00051 0.00169 -0.00531 -0.00362 3.01912 D78 0.99085 -0.00021 -0.00042 -0.00037 -0.00080 0.99005 D79 -1.12921 -0.00038 0.00047 -0.00279 -0.00232 -1.13153 D80 0.17174 0.00004 0.00019 0.00937 0.00954 0.18128 D81 2.25582 -0.00014 -0.00156 0.00765 0.00596 2.26178 D82 -1.91827 0.00018 -0.00127 0.01171 0.01042 -1.90785 Item Value Threshold Converged? Maximum Force 0.005146 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.058707 0.001800 NO RMS Displacement 0.008457 0.001200 NO Predicted change in Energy=-3.382393D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386753 -0.336802 -0.004870 2 6 0 -2.386697 1.002129 -0.004665 3 1 0 -3.186003 -0.945903 -0.420479 4 1 0 -3.185896 1.611424 -0.420090 5 6 0 -1.095256 -0.445111 2.115713 6 1 0 -0.191592 -0.844424 2.585794 7 1 0 -1.947161 -0.837334 2.679237 8 6 0 -1.095189 1.109684 2.115949 9 1 0 -1.947057 1.501810 2.679597 10 1 0 -0.191489 1.508776 2.586149 11 6 0 1.915660 0.332334 1.024756 12 6 0 0.062052 1.108299 -0.125913 13 6 0 0.061989 -0.443141 -0.126145 14 1 0 1.803048 0.332180 2.120050 15 1 0 0.052246 -0.850587 -1.140748 16 1 0 2.980952 0.332326 0.767283 17 6 0 -1.173072 1.627498 0.653143 18 1 0 -1.197907 2.720080 0.627878 19 6 0 -1.173180 -0.962473 0.652748 20 1 0 -1.198108 -2.055045 0.627151 21 8 0 1.307614 -0.815341 0.467885 22 8 0 1.307714 1.480220 0.468214 23 1 0 0.052332 1.516049 -1.140393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338931 0.000000 3 H 1.087445 2.146304 0.000000 4 H 2.146304 1.087445 2.557327 0.000000 5 C 2.485270 2.873731 3.324799 3.876907 0.000000 6 H 3.433358 3.865064 4.244346 4.902283 1.094091 7 H 2.765538 3.283313 3.339874 4.139650 1.094139 8 C 2.873731 2.485270 3.876908 3.324800 1.554795 9 H 3.283319 2.765543 4.139657 3.339879 2.198643 10 H 3.865064 3.433358 4.902283 4.244347 2.203583 11 C 4.474218 4.474216 5.454316 5.454312 3.295485 12 C 2.845982 2.454046 3.854397 3.299824 2.962656 13 C 2.454048 2.845984 3.299827 3.854400 2.522924 14 H 4.745235 4.745230 5.742684 5.742677 3.000728 15 H 2.739144 3.266754 3.318754 4.131151 3.476451 16 H 5.464083 5.464082 6.409055 6.409053 4.363272 17 C 2.400932 1.515482 3.439034 2.281129 2.537888 18 H 3.340397 2.182817 4.300118 2.505884 3.498946 19 C 1.515482 2.400933 2.281129 3.439034 1.553706 20 H 2.182816 3.340397 2.505883 4.300117 2.195059 21 O 3.755109 4.144205 4.582448 5.183563 2.937038 22 O 4.144208 3.755111 5.183564 4.582448 3.492194 23 H 3.266742 2.739134 4.131138 3.318743 3.970559 6 7 8 9 10 6 H 0.000000 7 H 1.758069 0.000000 8 C 2.203583 2.198642 0.000000 9 H 2.931769 2.339143 1.094139 0.000000 10 H 2.353200 2.931771 1.094091 1.758068 0.000000 11 C 2.874388 4.361974 3.295479 4.361967 2.874376 12 C 3.351241 3.961223 2.522926 3.473075 2.753169 13 C 2.753170 3.473074 2.962653 3.961223 3.351234 14 H 2.362182 3.967937 3.000718 3.967924 2.362161 15 H 3.734516 4.311623 3.970560 4.911824 4.417664 16 H 3.841452 5.413868 4.363268 5.413863 3.841443 17 C 3.287680 3.283240 1.553705 2.172870 2.171200 18 H 4.189486 4.174284 2.195059 2.500991 2.512958 19 C 2.171201 2.172870 2.537888 3.283244 3.287678 20 H 2.512959 2.500992 3.498946 4.174287 4.189484 21 O 2.594996 3.934987 3.492177 4.566590 3.483658 22 O 3.483681 4.566606 2.937051 3.934999 2.595009 23 H 4.417669 4.911819 3.476450 4.311622 3.734517 11 12 13 14 15 11 C 0.000000 12 C 2.315605 0.000000 13 C 2.315606 1.551441 0.000000 14 H 1.101067 2.945807 2.945811 0.000000 15 H 3.092090 2.206178 1.093401 3.885492 0.000000 16 H 1.095965 3.149589 3.149588 1.793721 3.690147 17 C 3.369838 1.549847 2.533814 3.561875 3.295505 18 H 3.943748 2.180260 3.487386 4.115140 4.176192 19 C 3.369843 2.533813 1.549846 3.561886 2.175044 20 H 3.943757 3.487386 2.180260 4.115159 2.477816 21 O 1.413147 2.367365 1.429331 2.071692 2.040806 22 O 1.413146 1.429330 2.367364 2.071694 3.098002 23 H 3.092094 1.093401 2.206178 3.885491 2.366636 16 17 18 19 20 16 H 0.000000 17 C 4.352747 0.000000 18 H 4.814942 1.093156 0.000000 19 C 4.352750 2.589971 3.682720 0.000000 20 H 4.814948 3.682720 4.775125 1.093156 0.000000 21 O 2.051058 3.486486 4.336178 2.492020 2.800157 22 O 2.051056 2.492024 2.800157 3.486494 4.336186 23 H 3.690155 2.175042 2.477816 3.295499 4.176186 21 22 23 21 O 0.000000 22 O 2.295562 0.000000 23 H 3.098011 2.040804 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 -2.020867 -0.669455 -0.667167 2 6 0 -2.020864 0.669476 -0.667153 3 1 0 -2.826355 -1.278647 -1.070416 4 1 0 -2.826349 1.278680 -1.070391 5 6 0 -0.697080 -0.777411 1.433428 6 1 0 0.213685 -1.176621 1.889688 7 1 0 -1.540249 -1.169587 2.009973 8 6 0 -0.697074 0.777384 1.433443 9 1 0 -1.540237 1.169556 2.009999 10 1 0 0.213696 1.176579 1.889708 11 6 0 2.296764 -0.000003 0.296434 12 6 0 0.425739 0.775726 -0.825858 13 6 0 0.425738 -0.775715 -0.825869 14 1 0 2.200919 -0.000005 1.393321 15 1 0 0.400494 -1.183305 -1.840146 16 1 0 3.357993 -0.000005 0.022696 17 6 0 -0.797344 1.294987 -0.028074 18 1 0 -0.822610 2.387564 -0.053111 19 6 0 -0.797351 -1.294985 -0.028100 20 1 0 -0.822622 -2.387561 -0.053158 21 8 0 1.680319 -1.147781 -0.250909 22 8 0 1.680328 1.147781 -0.250908 23 1 0 0.400486 1.183331 -1.840129 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0130951 1.1820184 1.0821612 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 677.0025162903 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.19D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\exo-optfreq631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000059 -0.000001 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DSYEVD-2 returned Info= 27169 IAlg= 4 N= 189 NDim= 189 NE2= 1419901 trying DSYEV. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584839620 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020475 -0.000976457 0.000212663 2 6 -0.000020400 0.000976362 0.000213057 3 1 0.000163142 0.000430450 0.000039484 4 1 0.000163099 -0.000430458 0.000039373 5 6 -0.000123763 0.000267915 -0.000148010 6 1 0.000380489 -0.000104137 0.000223319 7 1 -0.000300562 -0.000007283 0.000039791 8 6 -0.000123597 -0.000267769 -0.000147951 9 1 -0.000300649 0.000007252 0.000039696 10 1 0.000380483 0.000103946 0.000223359 11 6 0.000133697 0.000000006 -0.000337751 12 6 0.000708404 0.001367146 0.001085248 13 6 0.000708340 -0.001367572 0.001085221 14 1 -0.000097238 -0.000000047 0.000841791 15 1 0.000071914 -0.000300682 -0.000582430 16 1 0.000809282 -0.000000128 0.000048842 17 6 -0.001077724 -0.000625955 -0.000468712 18 1 0.000153126 0.000574602 0.000173185 19 6 -0.001077826 0.000626269 -0.000468472 20 1 0.000153103 -0.000574676 0.000173043 21 8 -0.000377247 0.001317393 -0.000851205 22 8 -0.000377624 -0.001316961 -0.000851096 23 1 0.000072029 0.000300784 -0.000582444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367572 RMS 0.000567613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000846565 RMS 0.000268273 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.57D-04 DEPred=-3.38D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.87D-02 DXNew= 8.4853D-01 2.6608D-01 Trust test= 1.06D+00 RLast= 8.87D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01128 0.01217 0.01608 Eigenvalues --- 0.01830 0.01959 0.02796 0.03133 0.03614 Eigenvalues --- 0.04184 0.04407 0.04464 0.04929 0.04977 Eigenvalues --- 0.05199 0.05201 0.05528 0.06555 0.06886 Eigenvalues --- 0.07454 0.07645 0.07759 0.07801 0.08226 Eigenvalues --- 0.08402 0.08830 0.08853 0.10204 0.10297 Eigenvalues --- 0.11849 0.12036 0.12248 0.14976 0.15984 Eigenvalues --- 0.16300 0.19036 0.20621 0.23729 0.24185 Eigenvalues --- 0.25596 0.25789 0.27218 0.27772 0.27804 Eigenvalues --- 0.30082 0.32695 0.32905 0.32929 0.32942 Eigenvalues --- 0.33096 0.33140 0.33259 0.33291 0.33683 Eigenvalues --- 0.34317 0.35820 0.36171 0.36198 0.36827 Eigenvalues --- 0.38259 0.39397 0.51269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.43254896D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06731 -0.06731 Iteration 1 RMS(Cart)= 0.00277656 RMS(Int)= 0.00000600 Iteration 2 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53021 0.00048 0.00031 0.00090 0.00121 2.53142 R2 2.05497 -0.00038 0.00008 -0.00091 -0.00083 2.05414 R3 2.86385 -0.00025 -0.00041 -0.00082 -0.00123 2.86262 R4 2.05497 -0.00038 0.00008 -0.00091 -0.00083 2.05414 R5 2.86385 -0.00025 -0.00041 -0.00082 -0.00123 2.86262 R6 2.06753 0.00045 -0.00016 0.00121 0.00105 2.06858 R7 2.06762 0.00026 -0.00009 0.00062 0.00053 2.06815 R8 2.93814 -0.00007 0.00019 -0.00027 -0.00008 2.93805 R9 2.93608 0.00014 0.00032 0.00049 0.00081 2.93688 R10 2.06762 0.00026 -0.00009 0.00062 0.00053 2.06815 R11 2.06753 0.00045 -0.00016 0.00121 0.00105 2.06858 R12 2.93608 0.00014 0.00032 0.00049 0.00081 2.93688 R13 2.08072 0.00085 0.00047 0.00266 0.00313 2.08384 R14 2.07107 0.00078 0.00028 0.00233 0.00261 2.07368 R15 2.67046 -0.00015 -0.00101 -0.00097 -0.00198 2.66848 R16 2.67046 -0.00015 -0.00101 -0.00097 -0.00198 2.66848 R17 2.93180 0.00082 0.00034 0.00327 0.00361 2.93541 R18 2.92879 0.00067 -0.00001 0.00252 0.00252 2.93130 R19 2.70104 -0.00040 -0.00101 -0.00130 -0.00231 2.69873 R20 2.06623 0.00065 -0.00003 0.00181 0.00177 2.06800 R21 2.06623 0.00065 -0.00003 0.00181 0.00177 2.06800 R22 2.92879 0.00067 -0.00001 0.00252 0.00252 2.93130 R23 2.70104 -0.00040 -0.00101 -0.00130 -0.00231 2.69874 R24 2.06577 0.00057 -0.00005 0.00152 0.00147 2.06724 R25 2.06577 0.00057 -0.00005 0.00152 0.00147 2.06724 A1 2.16544 -0.00030 -0.00073 -0.00233 -0.00306 2.16238 A2 1.99627 0.00005 0.00016 0.00026 0.00042 1.99669 A3 2.12135 0.00025 0.00056 0.00209 0.00265 2.12400 A4 2.16544 -0.00030 -0.00073 -0.00233 -0.00306 2.16238 A5 1.99627 0.00005 0.00016 0.00027 0.00042 1.99669 A6 2.12135 0.00025 0.00056 0.00209 0.00265 2.12400 A7 1.86604 0.00006 0.00030 0.00090 0.00120 1.86723 A8 1.94429 -0.00008 -0.00022 0.00021 -0.00001 1.94428 A9 1.90123 0.00004 -0.00028 0.00109 0.00081 1.90204 A10 1.93738 -0.00004 -0.00016 -0.00119 -0.00135 1.93604 A11 1.90344 -0.00008 0.00030 -0.00128 -0.00098 1.90246 A12 1.91042 0.00009 0.00007 0.00028 0.00035 1.91077 A13 1.93738 -0.00004 -0.00016 -0.00119 -0.00135 1.93604 A14 1.94429 -0.00008 -0.00022 0.00021 -0.00001 1.94428 A15 1.91042 0.00009 0.00007 0.00028 0.00035 1.91077 A16 1.86603 0.00006 0.00030 0.00090 0.00120 1.86723 A17 1.90344 -0.00008 0.00030 -0.00128 -0.00098 1.90246 A18 1.90123 0.00004 -0.00028 0.00109 0.00081 1.90204 A19 1.91039 -0.00013 -0.00203 -0.00148 -0.00351 1.90688 A20 1.92610 0.00017 0.00043 0.00060 0.00103 1.92714 A21 1.92611 0.00017 0.00043 0.00060 0.00103 1.92714 A22 1.90250 0.00030 0.00044 0.00224 0.00268 1.90518 A23 1.90250 0.00030 0.00044 0.00224 0.00268 1.90518 A24 1.89588 -0.00081 0.00033 -0.00416 -0.00384 1.89204 A25 1.91245 -0.00014 0.00008 -0.00061 -0.00052 1.91192 A26 1.83413 -0.00041 -0.00018 -0.00204 -0.00223 1.83191 A27 1.95280 0.00016 -0.00044 -0.00069 -0.00113 1.95167 A28 1.98059 0.00067 -0.00008 0.00566 0.00559 1.98617 A29 1.91174 -0.00013 -0.00012 -0.00108 -0.00121 1.91053 A30 1.87169 -0.00015 0.00073 -0.00121 -0.00049 1.87121 A31 1.95280 0.00016 -0.00044 -0.00069 -0.00113 1.95167 A32 1.91245 -0.00014 0.00008 -0.00061 -0.00052 1.91192 A33 1.83413 -0.00041 -0.00018 -0.00204 -0.00223 1.83191 A34 1.91174 -0.00013 -0.00012 -0.00108 -0.00121 1.91053 A35 1.87169 -0.00015 0.00073 -0.00121 -0.00049 1.87121 A36 1.98058 0.00067 -0.00008 0.00566 0.00559 1.98617 A37 1.88734 -0.00021 -0.00003 -0.00126 -0.00129 1.88605 A38 1.85644 0.00006 -0.00034 0.00061 0.00027 1.85670 A39 1.96515 0.00014 0.00021 0.00194 0.00214 1.96729 A40 1.89828 0.00015 0.00005 0.00075 0.00080 1.89908 A41 1.93478 -0.00004 0.00002 -0.00150 -0.00148 1.93330 A42 1.91911 -0.00010 0.00008 -0.00047 -0.00039 1.91872 A43 1.88733 -0.00021 -0.00003 -0.00126 -0.00129 1.88605 A44 1.85644 0.00006 -0.00034 0.00061 0.00026 1.85670 A45 1.96515 0.00014 0.00021 0.00194 0.00214 1.96729 A46 1.89828 0.00015 0.00005 0.00075 0.00080 1.89908 A47 1.93478 -0.00004 0.00002 -0.00150 -0.00148 1.93330 A48 1.91911 -0.00010 0.00008 -0.00047 -0.00039 1.91872 A49 1.90421 0.00081 -0.00017 0.00315 0.00296 1.90717 A50 1.90420 0.00081 -0.00017 0.00315 0.00296 1.90717 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12439 -0.00003 -0.00043 0.00143 0.00101 3.12539 D3 -3.12439 0.00003 0.00043 -0.00143 -0.00101 -3.12539 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00831 0.00001 -0.00018 0.00039 0.00022 1.00853 D6 -1.02809 -0.00010 -0.00004 -0.00017 -0.00021 -1.02831 D7 -3.13119 -0.00010 -0.00004 -0.00112 -0.00116 -3.13235 D8 -2.11656 0.00004 0.00025 -0.00095 -0.00070 -2.11726 D9 2.13022 -0.00006 0.00038 -0.00152 -0.00113 2.12909 D10 0.02713 -0.00007 0.00038 -0.00247 -0.00208 0.02505 D11 -1.00831 -0.00001 0.00018 -0.00039 -0.00022 -1.00853 D12 1.02809 0.00010 0.00004 0.00017 0.00021 1.02831 D13 3.13119 0.00010 0.00004 0.00112 0.00116 3.13235 D14 2.11656 -0.00004 -0.00025 0.00095 0.00070 2.11726 D15 -2.13022 0.00006 -0.00038 0.00151 0.00113 -2.12909 D16 -0.02713 0.00007 -0.00038 0.00247 0.00208 -0.02505 D17 -2.07740 0.00000 -0.00013 -0.00048 -0.00061 -2.07802 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.10372 0.00006 -0.00045 0.00169 0.00124 2.10495 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.07741 0.00000 0.00013 0.00048 0.00061 2.07802 D22 -2.10206 0.00006 -0.00032 0.00216 0.00185 -2.10021 D23 2.10207 -0.00006 0.00032 -0.00217 -0.00185 2.10021 D24 -2.10371 -0.00006 0.00045 -0.00169 -0.00124 -2.10495 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.08626 -0.00001 0.00063 -0.00145 -0.00081 -3.08708 D27 -1.07714 0.00003 0.00024 -0.00100 -0.00077 -1.07791 D28 1.03485 -0.00001 0.00038 -0.00204 -0.00166 1.03318 D29 1.16612 -0.00007 0.00026 -0.00241 -0.00215 1.16397 D30 -3.10795 -0.00003 -0.00013 -0.00197 -0.00210 -3.11005 D31 -0.99596 -0.00007 0.00001 -0.00301 -0.00300 -0.99895 D32 -0.95652 -0.00002 0.00022 -0.00032 -0.00010 -0.95661 D33 1.05260 0.00002 -0.00017 0.00012 -0.00005 1.05255 D34 -3.11859 -0.00003 -0.00003 -0.00092 -0.00094 -3.11954 D35 0.95651 0.00002 -0.00022 0.00032 0.00010 0.95661 D36 -1.05261 -0.00002 0.00017 -0.00012 0.00005 -1.05255 D37 3.11859 0.00003 0.00003 0.00092 0.00095 3.11954 D38 -1.16612 0.00007 -0.00026 0.00242 0.00215 -1.16397 D39 3.10794 0.00003 0.00013 0.00197 0.00211 3.11005 D40 0.99595 0.00007 -0.00001 0.00301 0.00300 0.99895 D41 3.08626 0.00001 -0.00063 0.00145 0.00082 3.08708 D42 1.07714 -0.00003 -0.00024 0.00100 0.00077 1.07791 D43 -1.03485 0.00001 -0.00038 0.00204 0.00166 -1.03318 D44 1.81067 -0.00017 -0.00017 -0.00704 -0.00721 1.80346 D45 -2.37397 -0.00003 -0.00213 -0.00708 -0.00921 -2.38318 D46 -0.30303 0.00003 -0.00117 -0.00551 -0.00668 -0.30971 D47 -1.81066 0.00017 0.00017 0.00703 0.00721 -1.80346 D48 2.37398 0.00003 0.00213 0.00708 0.00921 2.38318 D49 0.30304 -0.00003 0.00117 0.00550 0.00667 0.30971 D50 2.12388 -0.00015 -0.00039 -0.00225 -0.00265 2.12124 D51 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D52 -2.13390 -0.00048 0.00015 -0.00522 -0.00507 -2.13896 D53 -2.02539 0.00033 -0.00055 0.00296 0.00241 -2.02298 D54 2.13391 0.00048 -0.00015 0.00521 0.00506 2.13897 D55 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D56 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D57 -2.12387 0.00015 0.00039 0.00225 0.00264 -2.12123 D58 2.02542 -0.00033 0.00054 -0.00297 -0.00243 2.02299 D59 -0.97521 0.00002 0.00003 0.00035 0.00037 -0.97483 D60 1.05386 -0.00012 -0.00016 -0.00043 -0.00059 1.05327 D61 -3.10774 -0.00014 -0.00006 -0.00210 -0.00216 -3.10990 D62 -3.01913 0.00021 0.00024 -0.00020 0.00004 -3.01909 D63 -0.99006 0.00007 0.00005 -0.00098 -0.00092 -0.99099 D64 1.13152 0.00005 0.00016 -0.00265 -0.00249 1.12903 D65 1.17314 0.00005 -0.00055 -0.00162 -0.00217 1.17098 D66 -3.08097 -0.00009 -0.00074 -0.00240 -0.00313 -3.08411 D67 -0.95939 -0.00011 -0.00063 -0.00407 -0.00470 -0.96409 D68 -0.18130 -0.00006 -0.00064 -0.00365 -0.00429 -0.18559 D69 1.90783 -0.00013 -0.00070 -0.00257 -0.00328 1.90456 D70 -2.26180 0.00003 -0.00040 -0.00124 -0.00164 -2.26343 D71 0.97520 -0.00002 -0.00003 -0.00034 -0.00037 0.97483 D72 -1.05387 0.00012 0.00016 0.00044 0.00060 -1.05327 D73 3.10773 0.00014 0.00006 0.00210 0.00216 3.10989 D74 -1.17315 -0.00005 0.00055 0.00163 0.00217 -1.17098 D75 3.08097 0.00009 0.00074 0.00240 0.00314 3.08410 D76 0.95938 0.00011 0.00063 0.00407 0.00470 0.96408 D77 3.01912 -0.00021 -0.00024 0.00021 -0.00004 3.01908 D78 0.99005 -0.00007 -0.00005 0.00099 0.00093 0.99098 D79 -1.13153 -0.00005 -0.00016 0.00265 0.00250 -1.12904 D80 0.18128 0.00006 0.00064 0.00366 0.00430 0.18559 D81 2.26178 -0.00003 0.00040 0.00125 0.00165 2.26342 D82 -1.90785 0.00013 0.00070 0.00258 0.00329 -1.90456 Item Value Threshold Converged? Maximum Force 0.000847 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.012375 0.001800 NO RMS Displacement 0.002776 0.001200 NO Predicted change in Energy=-3.033838D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386361 -0.337123 -0.003818 2 6 0 -2.386306 1.002448 -0.003614 3 1 0 -3.186451 -0.943220 -0.421051 4 1 0 -3.186345 1.608738 -0.420664 5 6 0 -1.097581 -0.445088 2.116872 6 1 0 -0.194640 -0.844589 2.589466 7 1 0 -1.951902 -0.836035 2.678165 8 6 0 -1.097516 1.109663 2.117108 9 1 0 -1.951803 1.500511 2.678521 10 1 0 -0.194541 1.508945 2.589822 11 6 0 1.919646 0.332332 1.021227 12 6 0 0.063191 1.109256 -0.125384 13 6 0 0.063127 -0.444097 -0.125618 14 1 0 1.805473 0.332173 2.118021 15 1 0 0.051097 -0.850745 -1.141525 16 1 0 2.987501 0.332325 0.768534 17 6 0 -1.173541 1.628133 0.653983 18 1 0 -1.197307 2.721561 0.630631 19 6 0 -1.173649 -0.963108 0.653590 20 1 0 -1.197505 -2.056527 0.629906 21 8 0 1.311186 -0.812907 0.462452 22 8 0 1.311282 1.477787 0.462790 23 1 0 0.051190 1.516212 -1.141169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339571 0.000000 3 H 1.087006 2.144787 0.000000 4 H 2.144787 1.087006 2.551958 0.000000 5 C 2.483935 2.872740 3.324540 3.875593 0.000000 6 H 3.433116 3.865101 4.245453 4.902040 1.094646 7 H 2.762372 3.280345 3.337775 4.135638 1.094419 8 C 2.872740 2.483935 3.875594 3.324540 1.554751 9 H 3.280347 2.762374 4.135641 3.337777 2.197840 10 H 3.865101 3.433116 4.902040 4.245454 2.203953 11 C 4.476671 4.476670 5.457053 5.457051 3.302799 12 C 2.847296 2.454846 3.854899 3.300933 2.964976 13 C 2.454847 2.847297 3.300934 3.854900 2.525075 14 H 4.745696 4.745694 5.743937 5.743934 3.005305 15 H 2.738501 3.266512 3.318034 4.129132 3.478674 16 H 5.470199 5.470198 6.415590 6.415590 4.371530 17 C 2.401222 1.514831 3.437930 2.281802 2.538515 18 H 3.342443 2.184339 4.300390 2.509954 3.499504 19 C 1.514831 2.401222 2.281802 3.437930 1.554132 20 H 2.184339 3.342443 2.509954 4.300390 2.194946 21 O 3.757077 4.145380 4.585443 5.183825 2.945260 22 O 4.145381 3.757078 5.183826 4.585443 3.498007 23 H 3.266507 2.738497 4.129127 3.318029 3.972556 6 7 8 9 10 6 H 0.000000 7 H 1.759520 0.000000 8 C 2.203953 2.197840 0.000000 9 H 2.931731 2.336546 1.094419 0.000000 10 H 2.353534 2.931732 1.094646 1.759519 0.000000 11 C 2.883525 4.370287 3.302797 4.370284 2.883522 12 C 3.354756 3.962908 2.525076 3.474933 2.756541 13 C 2.756540 3.474932 2.964975 3.962908 3.354754 14 H 2.368011 3.974460 3.005301 3.974455 2.368003 15 H 3.739080 4.313033 3.972556 4.912511 4.421700 16 H 3.850576 5.423048 4.371529 5.423046 3.850573 17 C 3.289178 3.282572 1.554131 2.172724 2.172584 18 H 4.190442 4.173524 2.194946 2.500816 2.512849 19 C 2.172584 2.172724 2.538515 3.282573 3.289178 20 H 2.512849 2.500816 3.499504 4.173525 4.190441 21 O 2.606281 3.944320 3.498000 4.572741 3.490546 22 O 3.490555 4.572748 2.945266 3.944325 2.606288 23 H 4.421701 4.912509 3.478674 4.313033 3.739081 11 12 13 14 15 11 C 0.000000 12 C 2.316194 0.000000 13 C 2.316194 1.553353 0.000000 14 H 1.102721 2.944872 2.944873 0.000000 15 H 3.093322 2.207781 1.094338 3.886100 0.000000 16 H 1.097345 3.155043 3.155043 1.793964 3.697356 17 C 3.373689 1.551178 2.535994 3.563347 3.296730 18 H 3.946692 2.181729 3.490272 4.115603 4.178567 19 C 3.373692 2.535994 1.551178 3.563352 2.176021 20 H 3.946696 3.490272 2.181729 4.115611 2.480098 21 O 1.412100 2.365957 1.428109 2.072786 2.040097 22 O 1.412100 1.428109 2.365957 2.072787 3.095796 23 H 3.093324 1.094338 2.207781 3.886100 2.366957 16 17 18 19 20 16 H 0.000000 17 C 4.359646 0.000000 18 H 4.820797 1.093935 0.000000 19 C 4.359647 2.591242 3.684817 0.000000 20 H 4.820799 3.684817 4.778088 1.093935 0.000000 21 O 2.053113 3.488443 4.337429 2.496697 2.805024 22 O 2.053112 2.496699 2.805025 3.488446 4.337432 23 H 3.697360 2.176020 2.480097 3.296728 4.178565 21 22 23 21 O 0.000000 22 O 2.290694 0.000000 23 H 3.095801 2.040096 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 -2.019283 -0.669781 -0.671031 2 6 0 -2.019282 0.669790 -0.671025 3 1 0 -2.824504 -1.275972 -1.078134 4 1 0 -2.824502 1.275986 -1.078123 5 6 0 -0.704071 -0.777381 1.433386 6 1 0 0.204729 -1.176776 1.894706 7 1 0 -1.551286 -1.168280 2.005380 8 6 0 -0.704069 0.777370 1.433392 9 1 0 -1.551282 1.168266 2.005391 10 1 0 0.204733 1.176758 1.894715 11 6 0 2.299181 -0.000001 0.299968 12 6 0 0.428495 0.776679 -0.823443 13 6 0 0.428494 -0.776674 -0.823448 14 1 0 2.198737 -0.000002 1.398105 15 1 0 0.403774 -1.183473 -1.839066 16 1 0 3.363791 -0.000002 0.033936 17 6 0 -0.798413 1.295621 -0.028743 18 1 0 -0.822515 2.389045 -0.051957 19 6 0 -0.798416 -1.295620 -0.028754 20 1 0 -0.822520 -2.389044 -0.051977 21 8 0 1.683827 -1.145347 -0.250983 22 8 0 1.683831 1.145347 -0.250983 23 1 0 0.403770 1.183484 -1.839058 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131383 1.1796566 1.0806219 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.7436738272 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.25D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\exo-optfreq631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 0.001083 -0.000001 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584869048 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093785 -0.000018511 0.000020172 2 6 0.000093783 0.000018493 0.000020202 3 1 0.000067215 0.000042004 0.000023683 4 1 0.000067206 -0.000042005 0.000023681 5 6 0.000030140 0.000173363 -0.000126428 6 1 0.000095703 -0.000023820 0.000075913 7 1 -0.000028379 -0.000065796 0.000033339 8 6 0.000030206 -0.000173303 -0.000126373 9 1 -0.000028409 0.000065776 0.000033307 10 1 0.000095693 0.000023736 0.000075896 11 6 -0.000031546 -0.000000146 0.000684109 12 6 0.000072380 0.000340362 0.000160287 13 6 0.000072414 -0.000340469 0.000160348 14 1 -0.000169899 0.000000072 -0.000026993 15 1 0.000054420 -0.000138251 -0.000008265 16 1 -0.000173929 -0.000000013 -0.000216908 17 6 -0.000157923 -0.000142948 -0.000052854 18 1 0.000020661 0.000074648 0.000039391 19 6 -0.000158011 0.000143040 -0.000052742 20 1 0.000020678 -0.000074665 0.000039352 21 8 -0.000060294 -0.000333324 -0.000385614 22 8 -0.000060373 0.000333582 -0.000385232 23 1 0.000054478 0.000138177 -0.000008271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684109 RMS 0.000157984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000413364 RMS 0.000084747 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.94D-05 DEPred=-3.03D-05 R= 9.70D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 8.4853D-01 9.2854D-02 Trust test= 9.70D-01 RLast= 3.10D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01024 0.01127 0.01609 Eigenvalues --- 0.01827 0.01983 0.02928 0.03134 0.03610 Eigenvalues --- 0.04187 0.04416 0.04491 0.04931 0.04964 Eigenvalues --- 0.05179 0.05192 0.05611 0.06548 0.06887 Eigenvalues --- 0.07483 0.07644 0.07760 0.07813 0.08195 Eigenvalues --- 0.08291 0.08817 0.09465 0.10283 0.10318 Eigenvalues --- 0.11829 0.12021 0.12229 0.14818 0.15986 Eigenvalues --- 0.16317 0.19037 0.20787 0.24196 0.24419 Eigenvalues --- 0.25791 0.25800 0.27763 0.27806 0.28245 Eigenvalues --- 0.30317 0.32799 0.32905 0.32929 0.32943 Eigenvalues --- 0.33086 0.33140 0.33193 0.33291 0.33559 Eigenvalues --- 0.34375 0.35396 0.36145 0.36198 0.36283 Eigenvalues --- 0.38437 0.39385 0.51223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.73321769D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95314 0.06862 -0.02177 Iteration 1 RMS(Cart)= 0.00265293 RMS(Int)= 0.00000523 Iteration 2 RMS(Cart)= 0.00000643 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53142 0.00001 0.00004 -0.00003 0.00002 2.53144 R2 2.05414 -0.00008 0.00006 -0.00034 -0.00028 2.05386 R3 2.86262 -0.00013 -0.00008 -0.00057 -0.00064 2.86197 R4 2.05414 -0.00008 0.00006 -0.00034 -0.00028 2.05386 R5 2.86262 -0.00013 -0.00008 -0.00057 -0.00064 2.86197 R6 2.06858 0.00012 -0.00010 0.00054 0.00044 2.06902 R7 2.06815 0.00006 -0.00005 0.00026 0.00020 2.06835 R8 2.93805 -0.00006 0.00007 -0.00034 -0.00027 2.93778 R9 2.93688 0.00000 0.00007 -0.00002 0.00005 2.93693 R10 2.06815 0.00006 -0.00005 0.00026 0.00020 2.06835 R11 2.06858 0.00012 -0.00010 0.00054 0.00044 2.06902 R12 2.93688 0.00000 0.00007 -0.00002 0.00005 2.93693 R13 2.08384 -0.00001 0.00001 0.00037 0.00037 2.08421 R14 2.07368 -0.00012 -0.00003 0.00002 -0.00002 2.07367 R15 2.66848 0.00023 -0.00023 0.00041 0.00017 2.66866 R16 2.66848 0.00023 -0.00023 0.00041 0.00017 2.66866 R17 2.93541 0.00041 -0.00006 0.00234 0.00228 2.93769 R18 2.93130 -0.00013 -0.00012 0.00013 0.00001 2.93131 R19 2.69873 -0.00027 -0.00022 -0.00071 -0.00093 2.69781 R20 2.06800 0.00006 -0.00009 0.00043 0.00034 2.06834 R21 2.06800 0.00006 -0.00009 0.00043 0.00034 2.06834 R22 2.93130 -0.00013 -0.00012 0.00013 0.00001 2.93131 R23 2.69874 -0.00027 -0.00022 -0.00071 -0.00093 2.69781 R24 2.06724 0.00007 -0.00009 0.00042 0.00034 2.06757 R25 2.06724 0.00007 -0.00009 0.00042 0.00034 2.06757 A1 2.16238 -0.00001 -0.00009 -0.00045 -0.00054 2.16184 A2 1.99669 0.00003 0.00003 0.00017 0.00020 1.99690 A3 2.12400 -0.00002 0.00006 0.00028 0.00034 2.12434 A4 2.16238 -0.00001 -0.00009 -0.00045 -0.00054 2.16184 A5 1.99669 0.00003 0.00003 0.00017 0.00020 1.99690 A6 2.12400 -0.00002 0.00006 0.00028 0.00034 2.12434 A7 1.86723 -0.00001 0.00004 -0.00010 -0.00006 1.86717 A8 1.94428 0.00000 -0.00007 -0.00016 -0.00023 1.94404 A9 1.90204 0.00001 -0.00013 0.00036 0.00023 1.90227 A10 1.93604 -0.00001 0.00001 0.00020 0.00022 1.93625 A11 1.90246 -0.00003 0.00014 -0.00044 -0.00030 1.90216 A12 1.91077 0.00002 0.00001 0.00013 0.00014 1.91091 A13 1.93604 -0.00001 0.00001 0.00020 0.00022 1.93625 A14 1.94428 0.00000 -0.00007 -0.00016 -0.00023 1.94404 A15 1.91077 0.00002 0.00001 0.00013 0.00014 1.91091 A16 1.86723 -0.00001 0.00004 -0.00010 -0.00006 1.86717 A17 1.90246 -0.00003 0.00014 -0.00044 -0.00030 1.90216 A18 1.90204 0.00001 -0.00013 0.00036 0.00023 1.90227 A19 1.90688 0.00021 -0.00049 0.00169 0.00120 1.90808 A20 1.92714 -0.00003 0.00009 0.00062 0.00071 1.92785 A21 1.92714 -0.00003 0.00009 0.00062 0.00071 1.92785 A22 1.90518 -0.00019 0.00002 -0.00121 -0.00120 1.90398 A23 1.90518 -0.00019 0.00002 -0.00121 -0.00119 1.90398 A24 1.89204 0.00023 0.00029 -0.00057 -0.00029 1.89175 A25 1.91192 -0.00005 0.00005 -0.00037 -0.00032 1.91161 A26 1.83191 0.00009 0.00005 -0.00042 -0.00038 1.83153 A27 1.95167 0.00003 -0.00009 0.00099 0.00091 1.95258 A28 1.98617 -0.00009 -0.00029 0.00016 -0.00013 1.98605 A29 1.91053 0.00005 0.00002 0.00018 0.00019 1.91072 A30 1.87121 -0.00003 0.00026 -0.00052 -0.00026 1.87095 A31 1.95167 0.00003 -0.00009 0.00099 0.00091 1.95258 A32 1.91192 -0.00005 0.00005 -0.00037 -0.00032 1.91161 A33 1.83191 0.00009 0.00005 -0.00042 -0.00038 1.83153 A34 1.91053 0.00005 0.00002 0.00017 0.00019 1.91072 A35 1.87121 -0.00003 0.00026 -0.00052 -0.00026 1.87095 A36 1.98617 -0.00009 -0.00029 0.00016 -0.00012 1.98604 A37 1.88605 0.00001 0.00005 0.00031 0.00036 1.88641 A38 1.85670 0.00001 -0.00012 0.00022 0.00009 1.85680 A39 1.96729 0.00004 -0.00003 0.00066 0.00063 1.96792 A40 1.89908 -0.00003 -0.00002 -0.00050 -0.00052 1.89856 A41 1.93330 0.00000 0.00007 -0.00057 -0.00050 1.93280 A42 1.91872 -0.00002 0.00005 -0.00012 -0.00008 1.91864 A43 1.88605 0.00001 0.00005 0.00031 0.00037 1.88641 A44 1.85670 0.00001 -0.00012 0.00022 0.00009 1.85680 A45 1.96729 0.00004 -0.00003 0.00066 0.00063 1.96792 A46 1.89908 -0.00003 -0.00002 -0.00050 -0.00052 1.89856 A47 1.93330 0.00000 0.00007 -0.00057 -0.00050 1.93280 A48 1.91872 -0.00002 0.00005 -0.00012 -0.00008 1.91864 A49 1.90717 -0.00023 -0.00020 -0.00064 -0.00085 1.90632 A50 1.90717 -0.00023 -0.00020 -0.00064 -0.00085 1.90632 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12539 -0.00003 -0.00019 0.00055 0.00037 3.12576 D3 -3.12539 0.00003 0.00018 -0.00055 -0.00037 -3.12576 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00853 -0.00006 -0.00007 -0.00052 -0.00059 1.00794 D6 -1.02831 -0.00003 0.00000 -0.00021 -0.00021 -1.02852 D7 -3.13235 -0.00003 0.00004 -0.00058 -0.00054 -3.13289 D8 -2.11726 -0.00003 0.00011 -0.00105 -0.00093 -2.11820 D9 2.12909 -0.00001 0.00018 -0.00073 -0.00056 2.12853 D10 0.02505 -0.00001 0.00022 -0.00111 -0.00089 0.02415 D11 -1.00853 0.00006 0.00007 0.00052 0.00059 -1.00794 D12 1.02831 0.00003 0.00000 0.00021 0.00021 1.02852 D13 3.13235 0.00003 -0.00004 0.00058 0.00054 3.13289 D14 2.11726 0.00003 -0.00011 0.00105 0.00093 2.11820 D15 -2.12909 0.00001 -0.00018 0.00073 0.00056 -2.12853 D16 -0.02505 0.00001 -0.00022 0.00111 0.00089 -0.02415 D17 -2.07802 0.00001 -0.00001 0.00010 0.00009 -2.07793 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.10495 0.00004 -0.00020 0.00043 0.00023 2.10519 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.07802 -0.00001 0.00001 -0.00010 -0.00009 2.07793 D22 -2.10021 0.00002 -0.00019 0.00033 0.00014 -2.10007 D23 2.10021 -0.00002 0.00019 -0.00033 -0.00014 2.10007 D24 -2.10495 -0.00004 0.00020 -0.00043 -0.00023 -2.10518 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.08708 0.00003 0.00024 0.00039 0.00064 -3.08644 D27 -1.07791 0.00003 0.00011 0.00056 0.00067 -1.07724 D28 1.03318 -0.00001 0.00020 -0.00028 -0.00007 1.03311 D29 1.16397 0.00005 0.00019 0.00056 0.00075 1.16472 D30 -3.11005 0.00005 0.00006 0.00073 0.00078 -3.10927 D31 -0.99895 0.00000 0.00014 -0.00011 0.00004 -0.99892 D32 -0.95661 0.00006 0.00008 0.00051 0.00058 -0.95603 D33 1.05255 0.00006 -0.00005 0.00067 0.00061 1.05317 D34 -3.11954 0.00001 0.00004 -0.00016 -0.00013 -3.11967 D35 0.95661 -0.00006 -0.00008 -0.00051 -0.00058 0.95603 D36 -1.05255 -0.00006 0.00005 -0.00067 -0.00061 -1.05317 D37 3.11954 -0.00001 -0.00004 0.00016 0.00013 3.11967 D38 -1.16397 -0.00005 -0.00019 -0.00056 -0.00075 -1.16472 D39 3.11005 -0.00005 -0.00006 -0.00072 -0.00078 3.10927 D40 0.99895 0.00000 -0.00014 0.00011 -0.00004 0.99892 D41 3.08708 -0.00003 -0.00024 -0.00039 -0.00064 3.08644 D42 1.07791 -0.00003 -0.00011 -0.00056 -0.00067 1.07724 D43 -1.03318 0.00001 -0.00020 0.00028 0.00007 -1.03311 D44 1.80346 -0.00006 0.00028 -0.00682 -0.00654 1.79692 D45 -2.38318 0.00006 -0.00026 -0.00512 -0.00538 -2.38856 D46 -0.30971 -0.00015 -0.00007 -0.00760 -0.00767 -0.31738 D47 -1.80346 0.00006 -0.00028 0.00682 0.00654 -1.79692 D48 2.38318 -0.00006 0.00026 0.00512 0.00538 2.38856 D49 0.30971 0.00015 0.00007 0.00760 0.00766 0.31738 D50 2.12124 0.00005 0.00000 0.00062 0.00062 2.12185 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 -2.13896 0.00009 0.00029 0.00026 0.00054 -2.13842 D53 -2.02298 -0.00003 -0.00029 0.00036 0.00007 -2.02291 D54 2.13897 -0.00009 -0.00029 -0.00026 -0.00055 2.13842 D55 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.12123 -0.00005 0.00000 -0.00063 -0.00062 -2.12185 D58 2.02299 0.00003 0.00029 -0.00037 -0.00008 2.02291 D59 -0.97483 0.00002 -0.00001 0.00012 0.00011 -0.97472 D60 1.05327 0.00001 -0.00002 0.00036 0.00033 1.05360 D61 -3.10990 -0.00002 0.00008 -0.00074 -0.00066 -3.11055 D62 -3.01909 0.00000 0.00008 0.00080 0.00088 -3.01820 D63 -0.99099 -0.00001 0.00006 0.00104 0.00110 -0.98989 D64 1.12903 -0.00004 0.00017 -0.00006 0.00011 1.12915 D65 1.17098 0.00006 -0.00008 0.00123 0.00116 1.17213 D66 -3.08411 0.00006 -0.00009 0.00147 0.00138 -3.08273 D67 -0.96409 0.00002 0.00002 0.00037 0.00039 -0.96370 D68 -0.18559 -0.00006 -0.00001 -0.00451 -0.00451 -0.19011 D69 1.90456 -0.00011 -0.00007 -0.00515 -0.00522 1.89934 D70 -2.26343 -0.00013 -0.00005 -0.00519 -0.00524 -2.26867 D71 0.97483 -0.00002 0.00001 -0.00012 -0.00011 0.97472 D72 -1.05327 -0.00001 0.00002 -0.00036 -0.00033 -1.05360 D73 3.10989 0.00002 -0.00008 0.00074 0.00066 3.11055 D74 -1.17098 -0.00006 0.00008 -0.00123 -0.00116 -1.17214 D75 3.08410 -0.00006 0.00009 -0.00147 -0.00137 3.08273 D76 0.96408 -0.00002 -0.00002 -0.00037 -0.00039 0.96370 D77 3.01908 0.00000 -0.00008 -0.00080 -0.00088 3.01820 D78 0.99098 0.00001 -0.00006 -0.00104 -0.00110 0.98988 D79 -1.12904 0.00004 -0.00017 0.00006 -0.00011 -1.12915 D80 0.18559 0.00006 0.00001 0.00451 0.00452 0.19010 D81 2.26342 0.00013 0.00005 0.00520 0.00525 2.26867 D82 -1.90456 0.00011 0.00007 0.00515 0.00522 -1.89934 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.020563 0.001800 NO RMS Displacement 0.002654 0.001200 NO Predicted change in Energy=-4.987208D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386210 -0.337127 -0.003189 2 6 0 -2.386155 1.002452 -0.002986 3 1 0 -3.186666 -0.942657 -0.420157 4 1 0 -3.186561 1.608174 -0.419770 5 6 0 -1.095039 -0.445015 2.116141 6 1 0 -0.191210 -0.844362 2.587702 7 1 0 -1.948592 -0.836221 2.678629 8 6 0 -1.094975 1.109591 2.116376 9 1 0 -1.948495 1.500698 2.678983 10 1 0 -0.191113 1.508720 2.588058 11 6 0 1.915387 0.332331 1.023717 12 6 0 0.063019 1.109860 -0.127015 13 6 0 0.062956 -0.444700 -0.127250 14 1 0 1.794591 0.332171 2.120001 15 1 0 0.050755 -0.852334 -1.142953 16 1 0 2.984440 0.332324 0.776180 17 6 0 -1.173239 1.628275 0.653417 18 1 0 -1.196880 2.721898 0.630785 19 6 0 -1.173346 -0.963249 0.653025 20 1 0 -1.197077 -2.056864 0.630062 21 8 0 1.310855 -0.812862 0.460369 22 8 0 1.310950 1.477742 0.460712 23 1 0 0.050850 1.517802 -1.142595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339580 0.000000 3 H 1.086857 2.144365 0.000000 4 H 2.144365 1.086857 2.550831 0.000000 5 C 2.484012 2.872775 3.324959 3.875679 0.000000 6 H 3.433369 3.865251 4.246131 4.902239 1.094877 7 H 2.762743 3.280737 3.338657 4.136147 1.094526 8 C 2.872775 2.484012 3.875680 3.324959 1.554606 9 H 3.280738 2.762743 4.136148 3.338657 2.197948 10 H 3.865251 3.433369 4.902239 4.246131 2.203831 11 C 4.472857 4.472856 5.453560 5.453559 3.295501 12 C 2.847425 2.454664 3.854765 3.300575 2.964875 13 C 2.454664 2.847426 3.300575 3.854765 2.524629 14 H 4.736559 4.736558 5.735025 5.735024 2.992323 15 H 2.739215 3.267765 3.318356 4.130049 3.478569 16 H 5.468040 5.468040 6.413996 6.413996 4.363703 17 C 2.401091 1.514491 3.437461 2.281579 2.538544 18 H 3.342764 2.184613 4.300313 2.510554 3.499427 19 C 1.514491 2.401091 2.281579 3.437461 1.554158 20 H 2.184613 3.342764 2.510554 4.300313 2.194743 21 O 3.756261 4.144628 4.584743 5.182934 2.943674 22 O 4.144628 3.756261 5.182934 4.584742 3.496602 23 H 3.267763 2.739213 4.130047 3.318354 3.973043 6 7 8 9 10 6 H 0.000000 7 H 1.759751 0.000000 8 C 2.203831 2.197948 0.000000 9 H 2.931840 2.336919 1.094526 0.000000 10 H 2.353082 2.931840 1.094877 1.759751 0.000000 11 C 2.875484 4.362864 3.295500 4.362863 2.875482 12 C 3.354595 3.963010 2.524630 3.474560 2.755957 13 C 2.755956 3.474560 2.964875 3.963010 3.354594 14 H 2.355076 3.960887 2.992322 3.960885 2.355072 15 H 3.738502 4.313019 3.973043 4.913344 4.421936 16 H 3.840697 5.414759 4.363702 5.414758 3.840696 17 C 3.289342 3.282742 1.554158 2.172605 2.172947 18 H 4.190358 4.173601 2.194743 2.500274 2.512824 19 C 2.172947 2.172605 2.538544 3.282742 3.289342 20 H 2.512824 2.500274 3.499427 4.173602 4.190358 21 O 2.604369 3.942742 3.496599 4.571451 3.488941 22 O 3.488945 4.571454 2.943677 3.942745 2.604373 23 H 4.421937 4.913343 3.478569 4.313019 3.738503 11 12 13 14 15 11 C 0.000000 12 C 2.315168 0.000000 13 C 2.315168 1.554560 0.000000 14 H 1.102919 2.941466 2.941467 0.000000 15 H 3.094308 2.209635 1.094517 3.884699 0.000000 16 H 1.097337 3.155158 3.155158 1.794880 3.700404 17 C 3.369897 1.551181 2.536699 3.555104 3.298261 18 H 3.943429 2.181805 3.491296 4.108218 4.180655 19 C 3.369898 2.536699 1.551181 3.555107 2.176295 20 H 3.943431 3.491296 2.181805 4.108222 2.480233 21 O 1.412192 2.366215 1.427617 2.073519 2.039620 22 O 1.412192 1.427617 2.366215 2.073519 3.096625 23 H 3.094309 1.094516 2.209635 3.884699 2.370136 16 17 18 19 20 16 H 0.000000 17 C 4.356702 0.000000 18 H 4.818158 1.094113 0.000000 19 C 4.356703 2.591524 3.685290 0.000000 20 H 4.818159 3.685290 4.778762 1.094113 0.000000 21 O 2.052334 3.488142 4.337315 2.496194 2.804649 22 O 2.052334 2.496195 2.804650 3.488144 4.337317 23 H 3.700406 2.176294 2.480233 3.298260 4.180654 21 22 23 21 O 0.000000 22 O 2.290604 0.000000 23 H 3.096627 2.039619 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 -2.019380 -0.669788 -0.669213 2 6 0 -2.019380 0.669792 -0.669211 3 1 0 -2.825106 -1.275412 -1.075764 4 1 0 -2.825105 1.275419 -1.075758 5 6 0 -0.701060 -0.777306 1.433354 6 1 0 0.208776 -1.176545 1.893314 7 1 0 -1.547292 -1.168463 2.006829 8 6 0 -0.701059 0.777300 1.433357 9 1 0 -1.547290 1.168456 2.006834 10 1 0 0.208777 1.176537 1.893318 11 6 0 2.295038 0.000000 0.302194 12 6 0 0.427992 0.777281 -0.824740 13 6 0 0.427992 -0.777279 -0.824742 14 1 0 2.188349 -0.000001 1.399940 15 1 0 0.402749 -1.185065 -1.840143 16 1 0 3.360819 -0.000001 0.040931 17 6 0 -0.798150 1.295762 -0.028552 18 1 0 -0.822127 2.389381 -0.051041 19 6 0 -0.798151 -1.295762 -0.028557 20 1 0 -0.822129 -2.389381 -0.051050 21 8 0 1.683360 -1.145302 -0.253163 22 8 0 1.683362 1.145302 -0.253163 23 1 0 0.402748 1.185071 -1.840139 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0125158 1.1808418 1.0816425 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8596112926 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.24D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\exo-optfreq631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000299 0.000000 Ang= 0.03 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.584875162 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030872 0.000056192 0.000017711 2 6 0.000030860 -0.000056199 0.000017699 3 1 0.000005869 -0.000044581 -0.000004441 4 1 0.000005869 0.000044586 -0.000004426 5 6 -0.000013133 0.000062715 -0.000000110 6 1 -0.000067657 -0.000016352 -0.000004926 7 1 0.000023599 -0.000017309 0.000022970 8 6 -0.000013118 -0.000062718 -0.000000066 9 1 0.000023593 0.000017297 0.000022957 10 1 -0.000067662 0.000016348 -0.000004941 11 6 0.000325319 -0.000000125 0.000457441 12 6 -0.000146073 -0.000006354 -0.000027304 13 6 -0.000146022 0.000006353 -0.000027247 14 1 -0.000112621 0.000000059 -0.000197867 15 1 0.000036155 -0.000002504 0.000082262 16 1 -0.000186190 -0.000000015 -0.000012383 17 6 -0.000002009 -0.000029386 0.000014853 18 1 -0.000010351 -0.000038197 -0.000005175 19 6 -0.000002056 0.000029412 0.000014922 20 1 -0.000010339 0.000038198 -0.000005182 21 8 0.000129475 -0.000226661 -0.000219586 22 8 0.000129444 0.000226800 -0.000219405 23 1 0.000036177 0.000002441 0.000082245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457441 RMS 0.000103127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184990 RMS 0.000042468 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.11D-06 DEPred=-4.99D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 8.4853D-01 6.4174D-02 Trust test= 1.23D+00 RLast= 2.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00591 0.00616 0.01125 0.01609 Eigenvalues --- 0.01826 0.01988 0.02937 0.03135 0.03612 Eigenvalues --- 0.04185 0.04417 0.04613 0.04932 0.05009 Eigenvalues --- 0.05190 0.05241 0.05813 0.06549 0.06823 Eigenvalues --- 0.07393 0.07645 0.07761 0.07822 0.08188 Eigenvalues --- 0.08768 0.09054 0.09415 0.10277 0.10338 Eigenvalues --- 0.11824 0.12073 0.12229 0.15263 0.15987 Eigenvalues --- 0.16313 0.19035 0.20767 0.24020 0.24194 Eigenvalues --- 0.25702 0.25791 0.27769 0.27806 0.28572 Eigenvalues --- 0.30138 0.32469 0.32905 0.32929 0.32933 Eigenvalues --- 0.33140 0.33149 0.33291 0.33312 0.33774 Eigenvalues --- 0.34887 0.35775 0.36132 0.36198 0.37490 Eigenvalues --- 0.39373 0.42963 0.51791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.16773805D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39686 -0.34476 -0.07218 0.02009 Iteration 1 RMS(Cart)= 0.00206514 RMS(Int)= 0.00000581 Iteration 2 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53144 -0.00006 -0.00002 0.00012 0.00010 2.53154 R2 2.05386 0.00002 -0.00018 0.00008 -0.00009 2.05377 R3 2.86197 -0.00005 -0.00020 -0.00034 -0.00053 2.86144 R4 2.05386 0.00002 -0.00018 0.00008 -0.00009 2.05377 R5 2.86197 -0.00005 -0.00020 -0.00034 -0.00053 2.86144 R6 2.06902 -0.00005 0.00028 -0.00024 0.00003 2.06905 R7 2.06835 0.00000 0.00013 -0.00001 0.00012 2.06848 R8 2.93778 -0.00002 -0.00017 -0.00019 -0.00036 2.93742 R9 2.93693 0.00002 -0.00003 0.00017 0.00014 2.93707 R10 2.06835 0.00000 0.00013 -0.00001 0.00012 2.06848 R11 2.06902 -0.00005 0.00028 -0.00024 0.00003 2.06905 R12 2.93693 0.00002 -0.00003 0.00017 0.00014 2.93707 R13 2.08421 -0.00018 0.00017 -0.00051 -0.00034 2.08387 R14 2.07367 -0.00018 0.00005 -0.00055 -0.00050 2.07316 R15 2.66866 0.00016 0.00027 0.00026 0.00053 2.66919 R16 2.66866 0.00016 0.00027 0.00026 0.00053 2.66919 R17 2.93769 0.00006 0.00099 0.00024 0.00123 2.93892 R18 2.93131 0.00004 0.00014 0.00022 0.00035 2.93166 R19 2.69781 0.00011 -0.00019 -0.00005 -0.00024 2.69757 R20 2.06834 -0.00008 0.00024 -0.00027 -0.00003 2.06830 R21 2.06834 -0.00008 0.00024 -0.00027 -0.00003 2.06830 R22 2.93131 0.00004 0.00014 0.00022 0.00035 2.93166 R23 2.69781 0.00011 -0.00019 -0.00005 -0.00024 2.69757 R24 2.06757 -0.00004 0.00023 -0.00012 0.00010 2.06768 R25 2.06757 -0.00004 0.00023 -0.00012 0.00010 2.06768 A1 2.16184 0.00004 -0.00016 0.00009 -0.00006 2.16177 A2 1.99690 0.00001 0.00005 -0.00001 0.00005 1.99694 A3 2.12434 -0.00004 0.00011 -0.00008 0.00002 2.12436 A4 2.16184 0.00004 -0.00016 0.00009 -0.00006 2.16177 A5 1.99690 0.00001 0.00005 -0.00001 0.00005 1.99694 A6 2.12434 -0.00004 0.00011 -0.00008 0.00002 2.12436 A7 1.86717 -0.00002 -0.00005 -0.00039 -0.00045 1.86673 A8 1.94404 0.00002 -0.00003 0.00027 0.00024 1.94428 A9 1.90227 0.00000 0.00022 -0.00011 0.00010 1.90237 A10 1.93625 0.00001 0.00006 0.00001 0.00007 1.93632 A11 1.90216 0.00001 -0.00026 0.00025 -0.00001 1.90215 A12 1.91091 -0.00001 0.00005 -0.00002 0.00003 1.91094 A13 1.93625 0.00001 0.00006 0.00001 0.00007 1.93632 A14 1.94404 0.00002 -0.00003 0.00027 0.00024 1.94428 A15 1.91091 -0.00001 0.00005 -0.00002 0.00003 1.91094 A16 1.86717 -0.00002 -0.00005 -0.00039 -0.00045 1.86673 A17 1.90216 0.00001 -0.00026 0.00025 -0.00001 1.90215 A18 1.90227 0.00000 0.00022 -0.00011 0.00010 1.90237 A19 1.90808 0.00009 0.00090 0.00051 0.00141 1.90949 A20 1.92785 -0.00002 0.00021 -0.00007 0.00014 1.92799 A21 1.92785 -0.00002 0.00021 -0.00008 0.00013 1.92799 A22 1.90398 -0.00003 -0.00047 -0.00003 -0.00049 1.90349 A23 1.90398 -0.00003 -0.00047 -0.00002 -0.00049 1.90349 A24 1.89175 0.00001 -0.00041 -0.00032 -0.00075 1.89101 A25 1.91161 -0.00003 -0.00018 -0.00010 -0.00028 1.91132 A26 1.83153 0.00003 -0.00021 -0.00005 -0.00027 1.83126 A27 1.95258 0.00001 0.00043 -0.00012 0.00031 1.95289 A28 1.98605 0.00003 0.00026 0.00083 0.00109 1.98714 A29 1.91072 0.00001 0.00005 -0.00004 0.00001 1.91073 A30 1.87095 -0.00005 -0.00034 -0.00051 -0.00086 1.87009 A31 1.95258 0.00001 0.00043 -0.00012 0.00031 1.95289 A32 1.91161 -0.00003 -0.00018 -0.00011 -0.00028 1.91132 A33 1.83153 0.00003 -0.00021 -0.00005 -0.00027 1.83126 A34 1.91072 0.00001 0.00005 -0.00004 0.00001 1.91073 A35 1.87095 -0.00005 -0.00034 -0.00051 -0.00086 1.87009 A36 1.98604 0.00003 0.00026 0.00083 0.00109 1.98714 A37 1.88641 -0.00002 0.00009 -0.00022 -0.00013 1.88628 A38 1.85680 -0.00001 0.00015 -0.00045 -0.00030 1.85650 A39 1.96792 -0.00001 0.00030 -0.00012 0.00018 1.96810 A40 1.89856 0.00006 -0.00018 0.00086 0.00068 1.89924 A41 1.93280 0.00000 -0.00028 -0.00004 -0.00032 1.93248 A42 1.91864 -0.00002 -0.00008 0.00000 -0.00008 1.91856 A43 1.88641 -0.00002 0.00009 -0.00022 -0.00013 1.88628 A44 1.85680 -0.00001 0.00015 -0.00045 -0.00030 1.85650 A45 1.96792 -0.00001 0.00030 -0.00012 0.00018 1.96810 A46 1.89856 0.00006 -0.00018 0.00086 0.00068 1.89924 A47 1.93280 0.00000 -0.00028 -0.00004 -0.00032 1.93248 A48 1.91864 -0.00002 -0.00008 0.00000 -0.00008 1.91856 A49 1.90632 -0.00005 -0.00013 -0.00082 -0.00097 1.90535 A50 1.90632 -0.00005 -0.00013 -0.00082 -0.00097 1.90535 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12576 0.00000 0.00032 0.00012 0.00044 3.12620 D3 -3.12576 0.00000 -0.00032 -0.00012 -0.00044 -3.12620 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00794 0.00002 -0.00017 0.00020 0.00003 1.00797 D6 -1.02852 -0.00004 -0.00008 -0.00046 -0.00054 -1.02906 D7 -3.13289 0.00000 -0.00026 -0.00009 -0.00035 -3.13324 D8 -2.11820 0.00002 -0.00048 0.00008 -0.00040 -2.11860 D9 2.12853 -0.00004 -0.00039 -0.00057 -0.00097 2.12756 D10 0.02415 0.00000 -0.00058 -0.00020 -0.00078 0.02337 D11 -1.00794 -0.00002 0.00017 -0.00020 -0.00003 -1.00797 D12 1.02852 0.00004 0.00008 0.00046 0.00054 1.02906 D13 3.13289 0.00000 0.00026 0.00009 0.00035 3.13324 D14 2.11820 -0.00002 0.00048 -0.00008 0.00040 2.11860 D15 -2.12853 0.00004 0.00039 0.00057 0.00097 -2.12756 D16 -0.02415 0.00000 0.00058 0.00020 0.00078 -0.02337 D17 -2.07793 0.00001 0.00004 0.00031 0.00036 -2.07757 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.10519 0.00000 0.00029 0.00001 0.00030 2.10549 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.07793 -0.00001 -0.00004 -0.00031 -0.00036 2.07757 D22 -2.10007 -0.00001 0.00025 -0.00030 -0.00005 -2.10012 D23 2.10007 0.00001 -0.00025 0.00030 0.00005 2.10012 D24 -2.10518 0.00000 -0.00029 -0.00001 -0.00030 -2.10549 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.08644 -0.00003 0.00002 -0.00041 -0.00039 -3.08683 D27 -1.07724 -0.00002 0.00015 -0.00062 -0.00046 -1.07770 D28 1.03311 0.00000 -0.00023 -0.00009 -0.00032 1.03279 D29 1.16472 0.00000 0.00011 -0.00002 0.00009 1.16481 D30 -3.10927 0.00001 0.00024 -0.00022 0.00002 -3.10925 D31 -0.99892 0.00002 -0.00015 0.00031 0.00016 -0.99875 D32 -0.95603 -0.00001 0.00016 -0.00017 -0.00001 -0.95604 D33 1.05317 0.00000 0.00029 -0.00037 -0.00008 1.05309 D34 -3.11967 0.00001 -0.00009 0.00016 0.00006 -3.11960 D35 0.95603 0.00001 -0.00016 0.00017 0.00001 0.95604 D36 -1.05317 0.00000 -0.00029 0.00037 0.00008 -1.05309 D37 3.11967 -0.00001 0.00009 -0.00016 -0.00006 3.11960 D38 -1.16472 0.00000 -0.00011 0.00002 -0.00009 -1.16481 D39 3.10927 -0.00001 -0.00024 0.00022 -0.00002 3.10925 D40 0.99892 -0.00002 0.00015 -0.00031 -0.00016 0.99875 D41 3.08644 0.00003 -0.00002 0.00041 0.00039 3.08683 D42 1.07724 0.00002 -0.00015 0.00062 0.00046 1.07770 D43 -1.03311 0.00000 0.00023 0.00009 0.00032 -1.03279 D44 1.79692 -0.00009 -0.00292 -0.00602 -0.00894 1.78798 D45 -2.38856 -0.00001 -0.00198 -0.00545 -0.00742 -2.39599 D46 -0.31738 -0.00005 -0.00304 -0.00568 -0.00871 -0.32609 D47 -1.79692 0.00009 0.00292 0.00602 0.00894 -1.78798 D48 2.38856 0.00001 0.00198 0.00545 0.00742 2.39599 D49 0.31738 0.00005 0.00304 0.00567 0.00871 0.32609 D50 2.12185 0.00000 0.00023 -0.00020 0.00003 2.12188 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 -2.13842 -0.00004 -0.00009 -0.00090 -0.00099 -2.13941 D53 -2.02291 0.00004 0.00032 0.00070 0.00102 -2.02189 D54 2.13842 0.00004 0.00009 0.00089 0.00099 2.13941 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.12185 0.00000 -0.00023 0.00020 -0.00003 -2.12188 D58 2.02291 -0.00004 -0.00032 -0.00070 -0.00102 2.02189 D59 -0.97472 -0.00001 0.00006 -0.00036 -0.00030 -0.97502 D60 1.05360 -0.00001 0.00015 -0.00043 -0.00028 1.05332 D61 -3.11055 0.00001 -0.00036 0.00007 -0.00029 -3.11084 D62 -3.01820 -0.00005 0.00028 -0.00073 -0.00045 -3.01865 D63 -0.98989 -0.00005 0.00037 -0.00080 -0.00043 -0.99031 D64 1.12915 -0.00003 -0.00013 -0.00031 -0.00043 1.12871 D65 1.17213 -0.00001 0.00051 -0.00060 -0.00008 1.17205 D66 -3.08273 -0.00001 0.00060 -0.00067 -0.00006 -3.08279 D67 -0.96370 0.00002 0.00010 -0.00017 -0.00007 -0.96377 D68 -0.19011 -0.00003 -0.00182 -0.00336 -0.00518 -0.19529 D69 1.89934 -0.00003 -0.00203 -0.00307 -0.00510 1.89424 D70 -2.26867 -0.00004 -0.00205 -0.00295 -0.00500 -2.27367 D71 0.97472 0.00001 -0.00006 0.00036 0.00030 0.97502 D72 -1.05360 0.00001 -0.00015 0.00043 0.00028 -1.05332 D73 3.11055 -0.00001 0.00036 -0.00007 0.00029 3.11084 D74 -1.17214 0.00001 -0.00051 0.00060 0.00009 -1.17205 D75 3.08273 0.00001 -0.00060 0.00067 0.00007 3.08279 D76 0.96370 -0.00002 -0.00010 0.00017 0.00007 0.96377 D77 3.01820 0.00005 -0.00028 0.00073 0.00045 3.01865 D78 0.98988 0.00005 -0.00037 0.00080 0.00043 0.99031 D79 -1.12915 0.00003 0.00013 0.00031 0.00044 -1.12871 D80 0.19010 0.00003 0.00182 0.00337 0.00519 0.19529 D81 2.26867 0.00004 0.00205 0.00296 0.00500 2.27367 D82 -1.89934 0.00003 0.00204 0.00307 0.00510 -1.89423 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.017755 0.001800 NO RMS Displacement 0.002067 0.001200 NO Predicted change in Energy=-2.373303D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385618 -0.337154 -0.002431 2 6 0 -2.385563 1.002478 -0.002228 3 1 0 -3.186065 -0.942597 -0.419411 4 1 0 -3.185960 1.608113 -0.419025 5 6 0 -1.093973 -0.444919 2.116279 6 1 0 -0.190212 -0.844515 2.587802 7 1 0 -1.947351 -0.836223 2.679092 8 6 0 -1.093909 1.109496 2.116514 9 1 0 -1.947255 1.500699 2.679445 10 1 0 -0.190116 1.508875 2.588159 11 6 0 1.913342 0.332330 1.024362 12 6 0 0.063144 1.110185 -0.128291 13 6 0 0.063080 -0.445025 -0.128526 14 1 0 1.785196 0.332169 2.119629 15 1 0 0.049913 -0.852970 -1.144074 16 1 0 2.983435 0.332322 0.782569 17 6 0 -1.172621 1.628249 0.653526 18 1 0 -1.196317 2.721934 0.631282 19 6 0 -1.172727 -0.963223 0.653134 20 1 0 -1.196513 -2.056899 0.630560 21 8 0 1.312116 -0.812780 0.456622 22 8 0 1.312210 1.477661 0.456969 23 1 0 0.050012 1.518439 -1.143715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339631 0.000000 3 H 1.086807 2.144332 0.000000 4 H 2.144332 1.086807 2.550710 0.000000 5 C 2.483725 2.872496 3.324794 3.875451 0.000000 6 H 3.433151 3.865127 4.245949 4.902132 1.094894 7 H 2.762555 3.280598 3.338630 4.136092 1.094592 8 C 2.872496 2.483725 3.875451 3.324794 1.554416 9 H 3.280598 2.762555 4.136091 3.338629 2.197881 10 H 3.865127 3.433151 4.902132 4.245949 2.203847 11 C 4.470298 4.470298 5.451042 5.451042 3.292467 12 C 2.847291 2.454314 3.854351 3.299869 2.965698 13 C 2.454314 2.847291 3.299868 3.854351 2.525455 14 H 4.727242 4.727242 5.725835 5.725835 2.982195 15 H 2.738837 3.267727 3.317337 4.129588 3.479207 16 H 5.467280 5.467280 6.413494 6.413494 4.359833 17 C 2.400927 1.514210 3.437208 2.281294 2.538476 18 H 3.342760 2.184530 4.300214 2.510463 3.499235 19 C 1.514210 2.400927 2.281294 3.437208 1.554231 20 H 2.184530 3.342760 2.510463 4.300214 2.194619 21 O 3.756353 4.144699 4.584530 5.182679 2.946022 22 O 4.144699 3.756352 5.182679 4.584530 3.498476 23 H 3.267728 2.738838 4.129589 3.317338 3.973794 6 7 8 9 10 6 H 0.000000 7 H 1.759528 0.000000 8 C 2.203847 2.197881 0.000000 9 H 2.931830 2.336922 1.094592 0.000000 10 H 2.353391 2.931830 1.094894 1.759528 0.000000 11 C 2.873021 4.359884 3.292467 4.359885 2.873022 12 C 3.355921 3.963835 2.525455 3.475282 2.757207 13 C 2.757207 3.475282 2.965698 3.963835 3.355922 14 H 2.346489 3.950954 2.982196 3.950955 2.346490 15 H 3.739603 4.313460 3.973794 4.914035 4.423289 16 H 3.836125 5.410633 4.359833 5.410633 3.836126 17 C 3.289547 3.282796 1.554231 2.172712 2.173102 18 H 4.190438 4.173494 2.194620 2.500059 2.512631 19 C 2.173101 2.172712 2.538476 3.282795 3.289547 20 H 2.512631 2.500059 3.499235 4.173494 4.190439 21 O 2.607667 3.945130 3.498477 4.573470 3.491452 22 O 3.491450 4.573469 2.946021 3.945129 2.607667 23 H 4.423288 4.914035 3.479207 4.313460 3.739603 11 12 13 14 15 11 C 0.000000 12 C 2.314498 0.000000 13 C 2.314498 1.555210 0.000000 14 H 1.102738 2.936650 2.936650 0.000000 15 H 3.095062 2.210423 1.094499 3.881689 0.000000 16 H 1.097071 3.156396 3.156396 1.795413 3.704378 17 C 3.367505 1.551368 2.537129 3.546542 3.298848 18 H 3.941407 2.181954 3.491850 4.100679 4.181496 19 C 3.367505 2.537129 1.551368 3.546542 2.176456 20 H 3.941407 3.491850 2.181954 4.100678 2.480393 21 O 1.412472 2.366400 1.427492 2.073718 2.038871 22 O 1.412472 1.427492 2.366400 2.073718 3.096541 23 H 3.095062 1.094499 2.210422 3.881689 2.371409 16 17 18 19 20 16 H 0.000000 17 C 4.355328 0.000000 18 H 4.816996 1.094167 0.000000 19 C 4.355328 2.591472 3.685297 0.000000 20 H 4.816996 3.685297 4.778833 1.094167 0.000000 21 O 2.052026 3.488741 4.337850 2.497138 2.805585 22 O 2.052026 2.497137 2.805585 3.488740 4.337849 23 H 3.704378 2.176456 2.480393 3.298849 4.181497 21 22 23 21 O 0.000000 22 O 2.290441 0.000000 23 H 3.096541 2.038871 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 -2.018543 -0.669816 -0.669667 2 6 0 -2.018543 0.669815 -0.669668 3 1 0 -2.823887 -1.275356 -1.076964 4 1 0 -2.823888 1.275354 -1.076965 5 6 0 -0.701675 -0.777207 1.433478 6 1 0 0.207671 -1.176694 1.894232 7 1 0 -1.548252 -1.168460 2.006504 8 6 0 -0.701675 0.777209 1.433477 9 1 0 -1.548253 1.168462 2.006503 10 1 0 0.207670 1.176696 1.894231 11 6 0 2.292347 0.000000 0.305596 12 6 0 0.428479 0.777605 -0.824990 13 6 0 0.428479 -0.777605 -0.824989 14 1 0 2.177294 0.000000 1.402316 15 1 0 0.403199 -1.185705 -1.840245 16 1 0 3.359476 0.000000 0.051038 17 6 0 -0.797881 1.295736 -0.028545 18 1 0 -0.821888 2.389416 -0.050669 19 6 0 -0.797880 -1.295736 -0.028544 20 1 0 -0.821887 -2.389416 -0.050667 21 8 0 1.684432 -1.145220 -0.254748 22 8 0 1.684431 1.145220 -0.254748 23 1 0 0.403200 1.185704 -1.840246 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116662 1.1810069 1.0820006 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8602000472 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.25D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\exo-optfreq631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000241 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584878492 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059053 0.000149008 -0.000036841 2 6 -0.000059072 -0.000148981 -0.000036885 3 1 -0.000026648 -0.000060388 -0.000013662 4 1 -0.000026640 0.000060387 -0.000013646 5 6 0.000001828 -0.000026679 0.000009920 6 1 -0.000053994 -0.000003265 -0.000017889 7 1 0.000035039 0.000002613 -0.000019219 8 6 0.000001813 0.000026658 0.000009931 9 1 0.000035051 -0.000002608 -0.000019210 10 1 -0.000053988 0.000003289 -0.000017894 11 6 0.000107072 -0.000000058 0.000170251 12 6 -0.000205445 -0.000203626 -0.000064115 13 6 -0.000205408 0.000203670 -0.000064083 14 1 -0.000003098 0.000000015 -0.000125157 15 1 -0.000022427 0.000031271 0.000084894 16 1 -0.000096637 0.000000003 0.000062029 17 6 0.000130782 0.000069291 0.000060087 18 1 -0.000017152 -0.000070020 -0.000023945 19 6 0.000130784 -0.000069327 0.000060094 20 1 -0.000017150 0.000070026 -0.000023932 21 8 0.000213377 -0.000097071 -0.000032803 22 8 0.000213398 0.000097080 -0.000032813 23 1 -0.000022434 -0.000031290 0.000084890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213398 RMS 0.000086091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217910 RMS 0.000039525 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.33D-06 DEPred=-2.37D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-02 DXNew= 8.4853D-01 7.3758D-02 Trust test= 1.40D+00 RLast= 2.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00353 0.00365 0.00616 0.01127 0.01609 Eigenvalues --- 0.01826 0.01988 0.02957 0.03134 0.03612 Eigenvalues --- 0.04184 0.04417 0.04650 0.04931 0.04986 Eigenvalues --- 0.05193 0.05296 0.05826 0.06549 0.06774 Eigenvalues --- 0.07425 0.07646 0.07763 0.07816 0.08178 Eigenvalues --- 0.08635 0.08829 0.09525 0.10267 0.10467 Eigenvalues --- 0.11816 0.12075 0.12224 0.15379 0.15988 Eigenvalues --- 0.16317 0.19031 0.22107 0.24194 0.24659 Eigenvalues --- 0.25790 0.26003 0.27806 0.27839 0.28789 Eigenvalues --- 0.30659 0.32278 0.32905 0.32929 0.32938 Eigenvalues --- 0.33140 0.33173 0.33291 0.33387 0.33784 Eigenvalues --- 0.34501 0.35858 0.36117 0.36198 0.37366 Eigenvalues --- 0.39359 0.46195 0.52214 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.89769976D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.66919 -0.80383 0.10215 0.02907 0.00344 Iteration 1 RMS(Cart)= 0.00188454 RMS(Int)= 0.00000482 Iteration 2 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53154 -0.00009 0.00001 -0.00006 -0.00005 2.53148 R2 2.05377 0.00006 0.00000 0.00009 0.00009 2.05385 R3 2.86144 0.00009 -0.00021 0.00036 0.00015 2.86159 R4 2.05377 0.00006 0.00000 0.00009 0.00009 2.05385 R5 2.86144 0.00009 -0.00021 0.00036 0.00015 2.86159 R6 2.06905 -0.00005 -0.00006 0.00003 -0.00003 2.06902 R7 2.06848 -0.00004 0.00004 -0.00008 -0.00004 2.06844 R8 2.93742 0.00001 -0.00021 0.00011 -0.00011 2.93731 R9 2.93707 -0.00003 0.00004 -0.00012 -0.00008 2.93699 R10 2.06848 -0.00004 0.00004 -0.00008 -0.00004 2.06844 R11 2.06905 -0.00005 -0.00006 0.00003 -0.00003 2.06902 R12 2.93707 -0.00003 0.00004 -0.00012 -0.00008 2.93699 R13 2.08387 -0.00012 -0.00040 -0.00002 -0.00043 2.08345 R14 2.07316 -0.00011 -0.00043 -0.00007 -0.00050 2.07266 R15 2.66919 0.00004 0.00045 -0.00010 0.00035 2.66953 R16 2.66919 0.00004 0.00045 -0.00010 0.00035 2.66953 R17 2.93892 -0.00014 0.00038 -0.00038 0.00000 2.93892 R18 2.93166 -0.00002 0.00015 -0.00019 -0.00004 2.93162 R19 2.69757 0.00022 0.00009 0.00034 0.00044 2.69801 R20 2.06830 -0.00009 -0.00012 -0.00010 -0.00022 2.06808 R21 2.06830 -0.00009 -0.00012 -0.00010 -0.00022 2.06808 R22 2.93166 -0.00002 0.00015 -0.00019 -0.00004 2.93162 R23 2.69757 0.00022 0.00009 0.00034 0.00044 2.69801 R24 2.06768 -0.00007 -0.00002 -0.00008 -0.00010 2.06758 R25 2.06768 -0.00007 -0.00002 -0.00008 -0.00010 2.06758 A1 2.16177 0.00004 0.00017 0.00003 0.00020 2.16197 A2 1.99694 -0.00001 -0.00002 -0.00004 -0.00005 1.99689 A3 2.12436 -0.00003 -0.00015 0.00000 -0.00014 2.12422 A4 2.16177 0.00004 0.00017 0.00003 0.00020 2.16197 A5 1.99694 -0.00001 -0.00002 -0.00004 -0.00005 1.99689 A6 2.12436 -0.00003 -0.00015 0.00000 -0.00014 2.12422 A7 1.86673 -0.00001 -0.00034 0.00006 -0.00028 1.86644 A8 1.94428 0.00001 0.00020 0.00006 0.00026 1.94455 A9 1.90237 0.00000 0.00003 0.00005 0.00008 1.90245 A10 1.93632 0.00001 0.00007 0.00002 0.00009 1.93641 A11 1.90215 0.00000 0.00005 -0.00020 -0.00015 1.90200 A12 1.91094 -0.00001 -0.00001 0.00000 -0.00001 1.91093 A13 1.93632 0.00001 0.00007 0.00002 0.00009 1.93641 A14 1.94428 0.00001 0.00020 0.00006 0.00026 1.94455 A15 1.91094 -0.00001 -0.00001 0.00000 -0.00001 1.91093 A16 1.86673 -0.00001 -0.00034 0.00006 -0.00028 1.86644 A17 1.90215 0.00000 0.00005 -0.00020 -0.00015 1.90200 A18 1.90237 0.00000 0.00003 0.00005 0.00008 1.90245 A19 1.90949 -0.00001 0.00100 -0.00041 0.00059 1.91008 A20 1.92799 0.00001 -0.00006 0.00038 0.00032 1.92831 A21 1.92799 0.00001 -0.00006 0.00038 0.00032 1.92831 A22 1.90349 0.00001 -0.00027 0.00006 -0.00021 1.90328 A23 1.90349 0.00001 -0.00027 0.00006 -0.00021 1.90328 A24 1.89101 -0.00003 -0.00035 -0.00047 -0.00084 1.89017 A25 1.91132 0.00001 -0.00013 0.00010 -0.00003 1.91129 A26 1.83126 0.00001 -0.00005 -0.00013 -0.00018 1.83107 A27 1.95289 -0.00001 0.00015 -0.00005 0.00009 1.95298 A28 1.98714 0.00001 0.00057 0.00033 0.00090 1.98804 A29 1.91073 -0.00002 0.00003 -0.00039 -0.00036 1.91037 A30 1.87009 -0.00001 -0.00056 0.00016 -0.00040 1.86970 A31 1.95289 -0.00001 0.00015 -0.00005 0.00010 1.95298 A32 1.91132 0.00001 -0.00013 0.00010 -0.00003 1.91129 A33 1.83126 0.00001 -0.00005 -0.00013 -0.00019 1.83107 A34 1.91073 -0.00002 0.00003 -0.00039 -0.00036 1.91037 A35 1.87009 -0.00001 -0.00056 0.00016 -0.00040 1.86970 A36 1.98714 0.00001 0.00057 0.00033 0.00090 1.98804 A37 1.88628 0.00001 -0.00010 0.00005 -0.00004 1.88624 A38 1.85650 0.00000 -0.00020 0.00001 -0.00020 1.85630 A39 1.96810 -0.00003 -0.00005 -0.00006 -0.00011 1.96799 A40 1.89924 0.00000 0.00050 -0.00014 0.00035 1.89959 A41 1.93248 0.00001 -0.00010 0.00012 0.00002 1.93250 A42 1.91856 0.00001 -0.00003 0.00002 -0.00001 1.91855 A43 1.88628 0.00001 -0.00010 0.00005 -0.00004 1.88624 A44 1.85650 0.00000 -0.00021 0.00001 -0.00020 1.85630 A45 1.96810 -0.00003 -0.00005 -0.00006 -0.00011 1.96799 A46 1.89924 0.00000 0.00050 -0.00014 0.00035 1.89959 A47 1.93248 0.00001 -0.00010 0.00012 0.00002 1.93250 A48 1.91856 0.00001 -0.00003 0.00002 -0.00001 1.91855 A49 1.90535 0.00000 -0.00062 -0.00027 -0.00090 1.90445 A50 1.90535 0.00000 -0.00062 -0.00027 -0.00090 1.90445 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12620 0.00001 0.00023 -0.00003 0.00020 3.12640 D3 -3.12620 -0.00001 -0.00023 0.00003 -0.00020 -3.12640 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00797 0.00002 0.00010 -0.00002 0.00008 1.00805 D6 -1.02906 0.00001 -0.00032 0.00011 -0.00021 -1.02927 D7 -3.13324 0.00002 -0.00012 0.00012 0.00000 -3.13324 D8 -2.11860 0.00001 -0.00013 0.00001 -0.00012 -2.11872 D9 2.12756 0.00000 -0.00056 0.00014 -0.00041 2.12715 D10 0.02337 0.00001 -0.00035 0.00015 -0.00020 0.02317 D11 -1.00797 -0.00002 -0.00010 0.00002 -0.00008 -1.00805 D12 1.02906 -0.00001 0.00032 -0.00011 0.00021 1.02927 D13 3.13324 -0.00002 0.00012 -0.00012 0.00000 3.13324 D14 2.11860 -0.00001 0.00013 -0.00001 0.00012 2.11872 D15 -2.12756 0.00000 0.00056 -0.00014 0.00041 -2.12715 D16 -0.02337 -0.00001 0.00035 -0.00015 0.00020 -0.02317 D17 -2.07757 0.00000 0.00025 -0.00013 0.00012 -2.07745 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.10549 0.00000 0.00015 0.00011 0.00026 2.10575 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.07757 0.00000 -0.00025 0.00013 -0.00012 2.07745 D22 -2.10012 0.00000 -0.00010 0.00024 0.00014 -2.09999 D23 2.10012 0.00000 0.00010 -0.00024 -0.00014 2.09998 D24 -2.10549 0.00000 -0.00015 -0.00011 -0.00026 -2.10575 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.08683 -0.00002 -0.00035 -0.00012 -0.00047 -3.08730 D27 -1.07770 -0.00001 -0.00039 -0.00015 -0.00054 -1.07824 D28 1.03279 0.00000 -0.00017 -0.00015 -0.00032 1.03248 D29 1.16481 -0.00001 0.00002 -0.00011 -0.00009 1.16472 D30 -3.10925 0.00000 -0.00002 -0.00014 -0.00016 -3.10941 D31 -0.99875 0.00001 0.00020 -0.00014 0.00006 -0.99869 D32 -0.95604 -0.00002 -0.00009 -0.00001 -0.00010 -0.95614 D33 1.05309 -0.00001 -0.00013 -0.00004 -0.00017 1.05292 D34 -3.11960 0.00000 0.00009 -0.00004 0.00005 -3.11955 D35 0.95604 0.00002 0.00009 0.00001 0.00010 0.95614 D36 -1.05309 0.00001 0.00013 0.00004 0.00017 -1.05292 D37 3.11960 0.00000 -0.00009 0.00004 -0.00005 3.11955 D38 -1.16481 0.00001 -0.00002 0.00011 0.00009 -1.16472 D39 3.10925 0.00000 0.00002 0.00014 0.00016 3.10941 D40 0.99875 -0.00001 -0.00020 0.00014 -0.00006 0.99869 D41 3.08683 0.00002 0.00035 0.00012 0.00047 3.08730 D42 1.07770 0.00001 0.00039 0.00015 0.00054 1.07824 D43 -1.03279 0.00000 0.00017 0.00015 0.00032 -1.03248 D44 1.78798 -0.00003 -0.00486 -0.00299 -0.00785 1.78013 D45 -2.39599 -0.00003 -0.00384 -0.00323 -0.00706 -2.40305 D46 -0.32609 -0.00003 -0.00452 -0.00339 -0.00791 -0.33400 D47 -1.78798 0.00003 0.00486 0.00299 0.00785 -1.78013 D48 2.39599 0.00003 0.00383 0.00323 0.00706 2.40304 D49 0.32609 0.00003 0.00452 0.00339 0.00791 0.33400 D50 2.12188 -0.00002 0.00004 -0.00046 -0.00042 2.12146 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 -2.13941 -0.00003 -0.00058 -0.00037 -0.00095 -2.14036 D53 -2.02189 0.00001 0.00062 -0.00009 0.00053 -2.02136 D54 2.13941 0.00003 0.00058 0.00037 0.00095 2.14036 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.12188 0.00002 -0.00004 0.00046 0.00042 -2.12146 D58 2.02189 -0.00001 -0.00062 0.00009 -0.00053 2.02136 D59 -0.97502 -0.00001 -0.00023 0.00002 -0.00021 -0.97523 D60 1.05332 0.00001 -0.00020 0.00002 -0.00018 1.05314 D61 -3.11084 0.00002 -0.00003 0.00008 0.00005 -3.11079 D62 -3.01865 -0.00004 -0.00043 -0.00009 -0.00052 -3.01917 D63 -0.99031 -0.00002 -0.00041 -0.00009 -0.00049 -0.99080 D64 1.12871 -0.00001 -0.00023 -0.00002 -0.00025 1.12846 D65 1.17205 -0.00002 -0.00011 -0.00023 -0.00035 1.17170 D66 -3.08279 -0.00001 -0.00009 -0.00024 -0.00032 -3.08312 D67 -0.96377 0.00001 0.00009 -0.00017 -0.00009 -0.96386 D68 -0.19529 -0.00002 -0.00269 -0.00204 -0.00473 -0.20002 D69 1.89424 0.00001 -0.00257 -0.00182 -0.00439 1.88985 D70 -2.27367 -0.00002 -0.00257 -0.00199 -0.00456 -2.27823 D71 0.97502 0.00001 0.00023 -0.00002 0.00021 0.97523 D72 -1.05332 -0.00001 0.00020 -0.00002 0.00018 -1.05314 D73 3.11084 -0.00002 0.00003 -0.00008 -0.00005 3.11079 D74 -1.17205 0.00002 0.00012 0.00023 0.00035 -1.17170 D75 3.08279 0.00001 0.00009 0.00024 0.00032 3.08312 D76 0.96377 -0.00001 -0.00008 0.00017 0.00009 0.96386 D77 3.01865 0.00004 0.00043 0.00009 0.00052 3.01917 D78 0.99031 0.00002 0.00041 0.00009 0.00049 0.99081 D79 -1.12871 0.00001 0.00023 0.00002 0.00026 -1.12845 D80 0.19529 0.00002 0.00269 0.00204 0.00473 0.20002 D81 2.27367 0.00002 0.00257 0.00199 0.00456 2.27823 D82 -1.89423 -0.00001 0.00257 0.00182 0.00439 -1.88984 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.015296 0.001800 NO RMS Displacement 0.001886 0.001200 NO Predicted change in Energy=-1.130280D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385424 -0.337140 -0.001867 2 6 0 -2.385369 1.002464 -0.001665 3 1 0 -3.185924 -0.942790 -0.418566 4 1 0 -3.185820 1.608305 -0.418180 5 6 0 -1.092757 -0.444891 2.116211 6 1 0 -0.189037 -0.844750 2.587546 7 1 0 -1.945938 -0.836280 2.679224 8 6 0 -1.092693 1.109468 2.116446 9 1 0 -1.945843 1.500757 2.679577 10 1 0 -0.188941 1.509111 2.587902 11 6 0 1.911601 0.332329 1.025296 12 6 0 0.063122 1.110185 -0.129298 13 6 0 0.063058 -0.445023 -0.129533 14 1 0 1.777102 0.332168 2.119574 15 1 0 0.048637 -0.853021 -1.144916 16 1 0 2.982686 0.332321 0.789169 17 6 0 -1.172001 1.628194 0.653526 18 1 0 -1.195760 2.721825 0.631266 19 6 0 -1.172107 -0.963168 0.653134 20 1 0 -1.195956 -2.056790 0.630544 21 8 0 1.313390 -0.812583 0.453530 22 8 0 1.313484 1.477465 0.453880 23 1 0 0.048737 1.518491 -1.144557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339604 0.000000 3 H 1.086853 2.144459 0.000000 4 H 2.144459 1.086853 2.551094 0.000000 5 C 2.483718 2.872470 3.324808 3.875522 0.000000 6 H 3.433198 3.865241 4.245899 4.902303 1.094876 7 H 2.762343 3.280434 3.338445 4.136087 1.094572 8 C 2.872470 2.483718 3.875522 3.324808 1.554360 9 H 3.280433 2.762343 4.136086 3.338444 2.197881 10 H 3.865241 3.433198 4.902303 4.245899 2.203974 11 C 4.468521 4.468521 5.449351 5.449352 3.289427 12 C 2.847168 2.454181 3.854177 3.299575 2.965911 13 C 2.454180 2.847168 3.299575 3.854177 2.525723 14 H 4.719651 4.719652 5.718330 5.718331 2.973200 15 H 2.738129 3.267145 3.316328 4.128920 3.479124 16 H 5.467222 5.467223 6.413757 6.413757 4.355954 17 C 2.400932 1.514291 3.437328 2.281319 2.538388 18 H 3.342667 2.184485 4.300267 2.510299 3.499109 19 C 1.514291 2.400932 2.281319 3.437328 1.554189 20 H 2.184485 3.342667 2.510299 4.300267 2.194556 21 O 3.756948 4.145168 4.584903 5.182998 2.947753 22 O 4.145168 3.756948 5.182998 4.584903 3.499827 23 H 3.267147 2.738131 4.128922 3.316330 3.973724 6 7 8 9 10 6 H 0.000000 7 H 1.759312 0.000000 8 C 2.203974 2.197881 0.000000 9 H 2.931935 2.337037 1.094572 0.000000 10 H 2.353861 2.931934 1.094876 1.759312 0.000000 11 C 2.870334 4.356803 3.289428 4.356804 2.870336 12 C 3.356575 3.963943 2.525723 3.475380 2.757871 13 C 2.757871 3.475380 2.965911 3.963943 3.356575 14 H 2.338768 3.942018 2.973202 3.942020 2.338771 15 H 3.740031 4.313080 3.973724 4.913753 4.423804 16 H 3.831381 5.406410 4.355954 5.406411 3.831382 17 C 3.289697 3.282692 1.554189 2.172546 2.173108 18 H 4.190582 4.173369 2.194556 2.499842 2.512526 19 C 2.173108 2.172546 2.538388 3.282692 3.289697 20 H 2.512525 2.499842 3.499109 4.173369 4.190582 21 O 2.610047 3.946834 3.499830 4.574869 3.493251 22 O 3.493248 4.574867 2.947751 3.946832 2.610044 23 H 4.423803 4.913754 3.479124 4.313080 3.740030 11 12 13 14 15 11 C 0.000000 12 C 2.314092 0.000000 13 C 2.314092 1.555208 0.000000 14 H 1.102513 2.932654 2.932654 0.000000 15 H 3.096047 2.210399 1.094382 3.879324 0.000000 16 H 1.096804 3.157927 3.157927 1.795386 3.708687 17 C 3.365424 1.551346 2.537081 3.539235 3.298602 18 H 3.939625 2.181886 3.491757 4.094316 4.181252 19 C 3.365423 2.537081 1.551346 3.539233 2.176082 20 H 3.939623 3.491757 2.181886 4.094314 2.479986 21 O 1.412656 2.366410 1.427724 2.073930 2.038692 22 O 1.412656 1.427724 2.366410 2.073929 3.096312 23 H 3.096046 1.094382 2.210399 3.879324 2.371512 16 17 18 19 20 16 H 0.000000 17 C 4.354205 0.000000 18 H 4.816022 1.094115 0.000000 19 C 4.354205 2.591362 3.685134 0.000000 20 H 4.816021 3.685134 4.778615 1.094115 0.000000 21 O 2.051830 3.489206 4.338141 2.498042 2.806458 22 O 2.051830 2.498041 2.806457 3.489205 4.338139 23 H 3.708685 2.176082 2.479986 3.298603 4.181253 21 22 23 21 O 0.000000 22 O 2.290048 0.000000 23 H 3.096310 2.038692 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 -2.018352 -0.669803 -0.669594 2 6 0 -2.018352 0.669800 -0.669596 3 1 0 -2.823539 -1.275550 -1.077018 4 1 0 -2.823540 1.275545 -1.077022 5 6 0 -0.701539 -0.777178 1.433577 6 1 0 0.207530 -1.176927 1.894606 7 1 0 -1.548208 -1.168516 2.006371 8 6 0 -0.701540 0.777182 1.433575 9 1 0 -1.548210 1.168521 2.006367 10 1 0 0.207529 1.176934 1.894602 11 6 0 2.290112 0.000000 0.308253 12 6 0 0.428514 0.777603 -0.825242 13 6 0 0.428515 -0.777605 -0.825240 14 1 0 2.168137 0.000001 1.403998 15 1 0 0.402500 -1.185758 -1.840329 16 1 0 3.358426 0.000001 0.059891 17 6 0 -0.797596 1.295681 -0.028422 18 1 0 -0.821656 2.389307 -0.050575 19 6 0 -0.797595 -1.295681 -0.028418 20 1 0 -0.821654 -2.389308 -0.050567 21 8 0 1.685450 -1.145024 -0.256459 22 8 0 1.685449 1.145024 -0.256459 23 1 0 0.402501 1.185754 -1.840332 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112547 1.1810916 1.0822733 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8680111152 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\exo-optfreq631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000079 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879988 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048183 0.000090213 -0.000029709 2 6 -0.000048181 -0.000090192 -0.000029751 3 1 -0.000011400 -0.000030846 -0.000003528 4 1 -0.000011395 0.000030843 -0.000003523 5 6 -0.000018677 -0.000059985 0.000015709 6 1 -0.000031569 0.000006529 -0.000016817 7 1 0.000013549 0.000016174 -0.000005829 8 6 -0.000018705 0.000059970 0.000015698 9 1 0.000013562 -0.000016168 -0.000005812 10 1 -0.000031567 -0.000006504 -0.000016817 11 6 -0.000094120 0.000000025 -0.000119761 12 6 -0.000126140 -0.000179251 -0.000041204 13 6 -0.000126146 0.000179285 -0.000041215 14 1 0.000027587 -0.000000018 -0.000013292 15 1 0.000010838 0.000013237 0.000034528 16 1 -0.000000232 0.000000011 0.000054370 17 6 0.000121163 0.000055401 0.000056611 18 1 -0.000015569 -0.000036565 -0.000018473 19 6 0.000121199 -0.000055450 0.000056576 20 1 -0.000015572 0.000036573 -0.000018460 21 8 0.000139346 -0.000033346 0.000048125 22 8 0.000139391 0.000033290 0.000048034 23 1 0.000010821 -0.000013228 0.000034541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179285 RMS 0.000061133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110338 RMS 0.000023014 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.50D-06 DEPred=-1.13D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 8.4853D-01 6.6219D-02 Trust test= 1.32D+00 RLast= 2.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00334 0.00365 0.00617 0.01128 0.01609 Eigenvalues --- 0.01827 0.01988 0.02947 0.03133 0.03612 Eigenvalues --- 0.04184 0.04417 0.04607 0.04931 0.04982 Eigenvalues --- 0.05194 0.05227 0.05861 0.06549 0.06736 Eigenvalues --- 0.07457 0.07646 0.07764 0.07833 0.08170 Eigenvalues --- 0.08639 0.08844 0.09576 0.10259 0.10930 Eigenvalues --- 0.11809 0.12142 0.12219 0.14990 0.15988 Eigenvalues --- 0.16320 0.19028 0.21086 0.24195 0.24714 Eigenvalues --- 0.25790 0.26073 0.27805 0.27829 0.28685 Eigenvalues --- 0.30616 0.32879 0.32905 0.32929 0.33025 Eigenvalues --- 0.33140 0.33147 0.33291 0.33391 0.33788 Eigenvalues --- 0.34232 0.35925 0.36101 0.36198 0.36328 Eigenvalues --- 0.39345 0.41233 0.51183 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.70885478D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25255 -0.22158 -0.20465 0.15261 0.02106 Iteration 1 RMS(Cart)= 0.00031743 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53148 -0.00006 -0.00004 -0.00004 -0.00008 2.53140 R2 2.05385 0.00003 0.00009 -0.00001 0.00007 2.05393 R3 2.86159 0.00006 0.00016 0.00014 0.00030 2.86189 R4 2.05385 0.00003 0.00009 -0.00001 0.00007 2.05393 R5 2.86159 0.00006 0.00016 0.00014 0.00030 2.86189 R6 2.06902 -0.00004 -0.00011 0.00002 -0.00008 2.06893 R7 2.06844 -0.00002 -0.00005 0.00000 -0.00006 2.06839 R8 2.93731 0.00003 0.00001 0.00010 0.00011 2.93742 R9 2.93699 -0.00001 -0.00004 -0.00002 -0.00007 2.93693 R10 2.06844 -0.00002 -0.00005 0.00000 -0.00006 2.06839 R11 2.06902 -0.00004 -0.00011 0.00002 -0.00008 2.06893 R12 2.93699 -0.00001 -0.00004 -0.00003 -0.00007 2.93693 R13 2.08345 -0.00002 -0.00025 0.00016 -0.00009 2.08336 R14 2.07266 -0.00001 -0.00020 0.00010 -0.00010 2.07256 R15 2.66953 -0.00005 0.00012 -0.00017 -0.00006 2.66948 R16 2.66953 -0.00005 0.00012 -0.00017 -0.00006 2.66948 R17 2.93892 -0.00011 -0.00044 -0.00009 -0.00052 2.93839 R18 2.93162 0.00000 -0.00005 -0.00003 -0.00009 2.93153 R19 2.69801 0.00011 0.00031 0.00004 0.00035 2.69836 R20 2.06808 -0.00004 -0.00015 0.00003 -0.00013 2.06796 R21 2.06808 -0.00004 -0.00015 0.00003 -0.00013 2.06796 R22 2.93162 0.00000 -0.00005 -0.00003 -0.00009 2.93153 R23 2.69801 0.00011 0.00031 0.00004 0.00035 2.69836 R24 2.06758 -0.00004 -0.00011 0.00000 -0.00011 2.06747 R25 2.06758 -0.00004 -0.00011 0.00000 -0.00011 2.06747 A1 2.16197 0.00002 0.00021 0.00000 0.00021 2.16218 A2 1.99689 -0.00001 -0.00006 0.00000 -0.00005 1.99683 A3 2.12422 -0.00002 -0.00015 0.00000 -0.00016 2.12407 A4 2.16197 0.00002 0.00021 0.00000 0.00021 2.16218 A5 1.99689 -0.00001 -0.00006 0.00000 -0.00005 1.99683 A6 2.12422 -0.00002 -0.00015 0.00000 -0.00016 2.12407 A7 1.86644 0.00000 -0.00010 0.00007 -0.00003 1.86641 A8 1.94455 0.00000 0.00012 -0.00003 0.00008 1.94463 A9 1.90245 0.00000 -0.00003 0.00005 0.00001 1.90246 A10 1.93641 0.00000 0.00002 -0.00009 -0.00007 1.93634 A11 1.90200 0.00001 0.00003 0.00001 0.00004 1.90204 A12 1.91093 -0.00001 -0.00003 0.00000 -0.00003 1.91090 A13 1.93641 0.00000 0.00002 -0.00009 -0.00007 1.93634 A14 1.94455 0.00000 0.00012 -0.00003 0.00008 1.94463 A15 1.91093 -0.00001 -0.00003 0.00000 -0.00003 1.91090 A16 1.86644 0.00000 -0.00010 0.00007 -0.00003 1.86641 A17 1.90200 0.00001 0.00003 0.00001 0.00004 1.90204 A18 1.90245 0.00000 -0.00003 0.00005 0.00001 1.90246 A19 1.91008 -0.00004 0.00006 -0.00033 -0.00027 1.90981 A20 1.92831 0.00000 -0.00006 0.00009 0.00002 1.92833 A21 1.92831 0.00000 -0.00006 0.00009 0.00002 1.92833 A22 1.90328 0.00001 0.00008 -0.00003 0.00005 1.90334 A23 1.90328 0.00001 0.00008 -0.00003 0.00005 1.90334 A24 1.89017 0.00003 -0.00010 0.00022 0.00012 1.89030 A25 1.91129 0.00001 0.00005 0.00003 0.00008 1.91137 A26 1.83107 0.00000 0.00006 0.00003 0.00009 1.83116 A27 1.95298 0.00000 -0.00010 0.00011 0.00001 1.95299 A28 1.98804 0.00001 0.00017 0.00010 0.00026 1.98830 A29 1.91037 -0.00001 -0.00010 0.00001 -0.00009 1.91027 A30 1.86970 -0.00001 -0.00007 -0.00027 -0.00034 1.86936 A31 1.95298 0.00000 -0.00010 0.00011 0.00001 1.95299 A32 1.91129 0.00001 0.00005 0.00003 0.00008 1.91137 A33 1.83107 0.00000 0.00006 0.00003 0.00009 1.83116 A34 1.91037 -0.00001 -0.00010 0.00001 -0.00009 1.91027 A35 1.86970 -0.00001 -0.00007 -0.00027 -0.00034 1.86935 A36 1.98804 0.00001 0.00017 0.00010 0.00026 1.98830 A37 1.88624 0.00000 -0.00005 -0.00008 -0.00013 1.88611 A38 1.85630 -0.00001 -0.00008 -0.00006 -0.00014 1.85616 A39 1.96799 -0.00001 -0.00018 -0.00005 -0.00023 1.96776 A40 1.89959 0.00002 0.00018 0.00011 0.00029 1.89989 A41 1.93250 0.00000 0.00011 0.00005 0.00017 1.93267 A42 1.91855 0.00000 0.00002 0.00003 0.00005 1.91859 A43 1.88624 0.00000 -0.00005 -0.00008 -0.00013 1.88611 A44 1.85630 -0.00001 -0.00008 -0.00006 -0.00014 1.85616 A45 1.96799 -0.00001 -0.00018 -0.00005 -0.00023 1.96776 A46 1.89959 0.00002 0.00018 0.00011 0.00029 1.89989 A47 1.93250 0.00000 0.00011 0.00005 0.00017 1.93267 A48 1.91855 0.00000 0.00002 0.00003 0.00005 1.91859 A49 1.90445 -0.00002 -0.00017 -0.00026 -0.00042 1.90402 A50 1.90445 -0.00002 -0.00017 -0.00026 -0.00042 1.90402 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12640 0.00001 -0.00002 -0.00004 -0.00006 3.12634 D3 -3.12640 -0.00001 0.00002 0.00004 0.00006 -3.12634 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00805 0.00002 0.00012 0.00006 0.00017 1.00822 D6 -1.02927 0.00000 -0.00003 0.00000 -0.00003 -1.02930 D7 -3.13324 0.00001 0.00011 0.00003 0.00014 -3.13310 D8 -2.11872 0.00001 0.00013 0.00010 0.00023 -2.11849 D9 2.12715 0.00000 -0.00001 0.00004 0.00003 2.12718 D10 0.02317 0.00000 0.00012 0.00007 0.00020 0.02337 D11 -1.00805 -0.00002 -0.00012 -0.00006 -0.00017 -1.00822 D12 1.02927 0.00000 0.00003 0.00000 0.00003 1.02930 D13 3.13324 -0.00001 -0.00011 -0.00003 -0.00014 3.13310 D14 2.11872 -0.00001 -0.00013 -0.00010 -0.00023 2.11849 D15 -2.12715 0.00000 0.00001 -0.00004 -0.00003 -2.12718 D16 -0.02317 0.00000 -0.00012 -0.00007 -0.00020 -0.02337 D17 -2.07745 0.00000 0.00004 -0.00001 0.00003 -2.07742 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.10575 -0.00001 0.00001 0.00004 0.00005 2.10579 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.07745 0.00000 -0.00004 0.00001 -0.00003 2.07742 D22 -2.09999 -0.00001 -0.00003 0.00005 0.00002 -2.09997 D23 2.09998 0.00001 0.00003 -0.00005 -0.00002 2.09997 D24 -2.10575 0.00001 -0.00001 -0.00004 -0.00004 -2.10580 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.08730 -0.00001 -0.00022 -0.00004 -0.00026 -3.08756 D27 -1.07824 -0.00001 -0.00025 -0.00010 -0.00035 -1.07859 D28 1.03248 0.00001 -0.00004 0.00005 0.00000 1.03248 D29 1.16472 -0.00001 -0.00010 -0.00015 -0.00026 1.16446 D30 -3.10941 -0.00001 -0.00013 -0.00021 -0.00034 -3.10975 D31 -0.99869 0.00000 0.00008 -0.00007 0.00001 -0.99868 D32 -0.95614 -0.00002 -0.00012 -0.00005 -0.00017 -0.95632 D33 1.05292 -0.00002 -0.00015 -0.00011 -0.00026 1.05266 D34 -3.11955 0.00000 0.00006 0.00003 0.00009 -3.11946 D35 0.95614 0.00002 0.00012 0.00005 0.00017 0.95632 D36 -1.05292 0.00002 0.00015 0.00011 0.00026 -1.05266 D37 3.11955 0.00000 -0.00006 -0.00003 -0.00009 3.11946 D38 -1.16472 0.00001 0.00010 0.00015 0.00026 -1.16446 D39 3.10941 0.00001 0.00013 0.00021 0.00034 3.10975 D40 0.99869 0.00000 -0.00008 0.00007 -0.00001 0.99868 D41 3.08730 0.00001 0.00022 0.00004 0.00026 3.08756 D42 1.07824 0.00001 0.00025 0.00010 0.00035 1.07859 D43 -1.03248 -0.00001 0.00004 -0.00005 0.00000 -1.03248 D44 1.78013 0.00001 -0.00097 -0.00035 -0.00132 1.77881 D45 -2.40305 -0.00004 -0.00088 -0.00073 -0.00161 -2.40466 D46 -0.33400 -0.00001 -0.00080 -0.00065 -0.00145 -0.33545 D47 -1.78013 -0.00001 0.00097 0.00035 0.00132 -1.77881 D48 2.40304 0.00004 0.00088 0.00073 0.00161 2.40466 D49 0.33400 0.00001 0.00080 0.00065 0.00145 0.33545 D50 2.12146 0.00000 -0.00016 0.00010 -0.00006 2.12141 D51 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D52 -2.14036 -0.00002 -0.00026 -0.00015 -0.00041 -2.14077 D53 -2.02136 0.00001 0.00010 0.00025 0.00035 -2.02101 D54 2.14036 0.00002 0.00026 0.00015 0.00041 2.14077 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.12146 0.00000 0.00016 -0.00010 0.00006 -2.12141 D58 2.02136 -0.00001 -0.00010 -0.00025 -0.00035 2.02101 D59 -0.97523 -0.00001 -0.00009 -0.00002 -0.00011 -0.97533 D60 1.05314 0.00000 -0.00010 -0.00009 -0.00019 1.05295 D61 -3.11079 0.00001 0.00016 0.00007 0.00023 -3.11055 D62 -3.01917 -0.00003 -0.00030 -0.00013 -0.00043 -3.01960 D63 -0.99080 -0.00002 -0.00031 -0.00020 -0.00051 -0.99132 D64 1.12846 0.00000 -0.00004 -0.00005 -0.00010 1.12836 D65 1.17170 -0.00001 -0.00025 0.00014 -0.00011 1.17160 D66 -3.08312 0.00000 -0.00026 0.00007 -0.00019 -3.08330 D67 -0.96386 0.00001 0.00001 0.00022 0.00023 -0.96363 D68 -0.20002 0.00000 -0.00048 -0.00035 -0.00083 -0.20085 D69 1.88985 0.00002 -0.00029 -0.00024 -0.00053 1.88932 D70 -2.27823 0.00001 -0.00036 -0.00036 -0.00072 -2.27895 D71 0.97523 0.00001 0.00009 0.00002 0.00011 0.97533 D72 -1.05314 0.00000 0.00010 0.00009 0.00019 -1.05295 D73 3.11079 -0.00001 -0.00016 -0.00007 -0.00023 3.11055 D74 -1.17170 0.00001 0.00025 -0.00014 0.00011 -1.17160 D75 3.08312 0.00000 0.00026 -0.00007 0.00019 3.08330 D76 0.96386 -0.00001 -0.00001 -0.00022 -0.00023 0.96363 D77 3.01917 0.00003 0.00030 0.00013 0.00043 3.01960 D78 0.99081 0.00002 0.00031 0.00020 0.00051 0.99132 D79 -1.12845 0.00000 0.00004 0.00005 0.00010 -1.12836 D80 0.20002 0.00000 0.00048 0.00035 0.00083 0.20086 D81 2.27823 -0.00001 0.00036 0.00036 0.00072 2.27895 D82 -1.88984 -0.00002 0.00029 0.00023 0.00052 -1.88932 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001665 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-2.172678D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,19) 1.5143 -DE/DX = 0.0001 ! ! R4 R(2,4) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,17) 1.5143 -DE/DX = 0.0001 ! ! R6 R(5,6) 1.0949 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0946 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5544 -DE/DX = 0.0 ! ! R9 R(5,19) 1.5542 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0946 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0949 -DE/DX = 0.0 ! ! R12 R(8,17) 1.5542 -DE/DX = 0.0 ! ! R13 R(11,14) 1.1025 -DE/DX = 0.0 ! ! R14 R(11,16) 1.0968 -DE/DX = 0.0 ! ! R15 R(11,21) 1.4127 -DE/DX = 0.0 ! ! R16 R(11,22) 1.4127 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5552 -DE/DX = -0.0001 ! ! R18 R(12,17) 1.5513 -DE/DX = 0.0 ! ! R19 R(12,22) 1.4277 -DE/DX = 0.0001 ! ! R20 R(12,23) 1.0944 -DE/DX = 0.0 ! ! R21 R(13,15) 1.0944 -DE/DX = 0.0 ! ! R22 R(13,19) 1.5513 -DE/DX = 0.0 ! ! R23 R(13,21) 1.4277 -DE/DX = 0.0001 ! ! R24 R(17,18) 1.0941 -DE/DX = 0.0 ! ! R25 R(19,20) 1.0941 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.872 -DE/DX = 0.0 ! ! A2 A(2,1,19) 114.4133 -DE/DX = 0.0 ! ! A3 A(3,1,19) 121.7089 -DE/DX = 0.0 ! ! A4 A(1,2,4) 123.872 -DE/DX = 0.0 ! ! A5 A(1,2,17) 114.4133 -DE/DX = 0.0 ! ! A6 A(4,2,17) 121.7089 -DE/DX = 0.0 ! ! A7 A(6,5,7) 106.9393 -DE/DX = 0.0 ! ! A8 A(6,5,8) 111.4144 -DE/DX = 0.0 ! ! A9 A(6,5,19) 109.0025 -DE/DX = 0.0 ! ! A10 A(7,5,8) 110.9484 -DE/DX = 0.0 ! ! A11 A(7,5,19) 108.9764 -DE/DX = 0.0 ! ! A12 A(8,5,19) 109.4884 -DE/DX = 0.0 ! ! A13 A(5,8,9) 110.9484 -DE/DX = 0.0 ! ! A14 A(5,8,10) 111.4144 -DE/DX = 0.0 ! ! A15 A(5,8,17) 109.4884 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.9393 -DE/DX = 0.0 ! ! A17 A(9,8,17) 108.9764 -DE/DX = 0.0 ! ! A18 A(10,8,17) 109.0025 -DE/DX = 0.0 ! ! A19 A(14,11,16) 109.4395 -DE/DX = 0.0 ! ! A20 A(14,11,21) 110.4839 -DE/DX = 0.0 ! ! A21 A(14,11,22) 110.4838 -DE/DX = 0.0 ! ! A22 A(16,11,21) 109.05 -DE/DX = 0.0 ! ! A23 A(16,11,22) 109.05 -DE/DX = 0.0 ! ! A24 A(21,11,22) 108.2988 -DE/DX = 0.0 ! ! A25 A(13,12,17) 109.5089 -DE/DX = 0.0 ! ! A26 A(13,12,22) 104.9127 -DE/DX = 0.0 ! ! A27 A(13,12,23) 111.8978 -DE/DX = 0.0 ! ! A28 A(17,12,22) 113.9064 -DE/DX = 0.0 ! ! A29 A(17,12,23) 109.4559 -DE/DX = 0.0 ! ! A30 A(22,12,23) 107.1257 -DE/DX = 0.0 ! ! A31 A(12,13,15) 111.8978 -DE/DX = 0.0 ! ! A32 A(12,13,19) 109.5089 -DE/DX = 0.0 ! ! A33 A(12,13,21) 104.9127 -DE/DX = 0.0 ! ! A34 A(15,13,19) 109.4559 -DE/DX = 0.0 ! ! A35 A(15,13,21) 107.1257 -DE/DX = 0.0 ! ! A36 A(19,13,21) 113.9064 -DE/DX = 0.0 ! ! A37 A(2,17,8) 108.0734 -DE/DX = 0.0 ! ! A38 A(2,17,12) 106.3581 -DE/DX = 0.0 ! ! A39 A(2,17,18) 112.7575 -DE/DX = 0.0 ! ! A40 A(8,17,12) 108.8386 -DE/DX = 0.0 ! ! A41 A(8,17,18) 110.7242 -DE/DX = 0.0 ! ! A42 A(12,17,18) 109.9247 -DE/DX = 0.0 ! ! A43 A(1,19,5) 108.0735 -DE/DX = 0.0 ! ! A44 A(1,19,13) 106.3581 -DE/DX = 0.0 ! ! A45 A(1,19,20) 112.7575 -DE/DX = 0.0 ! ! A46 A(5,19,13) 108.8387 -DE/DX = 0.0 ! ! A47 A(5,19,20) 110.7242 -DE/DX = 0.0 ! ! A48 A(13,19,20) 109.9247 -DE/DX = 0.0 ! ! A49 A(11,21,13) 109.1167 -DE/DX = 0.0 ! ! A50 A(11,22,12) 109.1167 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,17) 179.1297 -DE/DX = 0.0 ! ! D3 D(19,1,2,4) -179.1297 -DE/DX = 0.0 ! ! D4 D(19,1,2,17) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,19,5) 57.7569 -DE/DX = 0.0 ! ! D6 D(2,1,19,13) -58.9727 -DE/DX = 0.0 ! ! D7 D(2,1,19,20) -179.5216 -DE/DX = 0.0 ! ! D8 D(3,1,19,5) -121.3937 -DE/DX = 0.0 ! ! D9 D(3,1,19,13) 121.8767 -DE/DX = 0.0 ! ! D10 D(3,1,19,20) 1.3277 -DE/DX = 0.0 ! ! D11 D(1,2,17,8) -57.7569 -DE/DX = 0.0 ! ! D12 D(1,2,17,12) 58.9727 -DE/DX = 0.0 ! ! D13 D(1,2,17,18) 179.5217 -DE/DX = 0.0 ! ! D14 D(4,2,17,8) 121.3937 -DE/DX = 0.0 ! ! D15 D(4,2,17,12) -121.8767 -DE/DX = 0.0 ! ! D16 D(4,2,17,18) -1.3277 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) -119.0292 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) 0.0 -DE/DX = 0.0 ! ! D19 D(6,5,8,17) 120.6506 -DE/DX = 0.0 ! ! D20 D(7,5,8,9) 0.0 -DE/DX = 0.0 ! ! D21 D(7,5,8,10) 119.0291 -DE/DX = 0.0 ! ! D22 D(7,5,8,17) -120.3203 -DE/DX = 0.0 ! ! D23 D(19,5,8,9) 120.3202 -DE/DX = 0.0 ! ! D24 D(19,5,8,10) -120.6506 -DE/DX = 0.0 ! ! D25 D(19,5,8,17) 0.0 -DE/DX = 0.0 ! ! D26 D(6,5,19,1) -176.8893 -DE/DX = 0.0 ! ! D27 D(6,5,19,13) -61.7788 -DE/DX = 0.0 ! ! D28 D(6,5,19,20) 59.1566 -DE/DX = 0.0 ! ! D29 D(7,5,19,1) 66.7334 -DE/DX = 0.0 ! ! D30 D(7,5,19,13) -178.156 -DE/DX = 0.0 ! ! D31 D(7,5,19,20) -57.2207 -DE/DX = 0.0 ! ! D32 D(8,5,19,1) -54.7829 -DE/DX = 0.0 ! ! D33 D(8,5,19,13) 60.3276 -DE/DX = 0.0 ! ! D34 D(8,5,19,20) -178.737 -DE/DX = 0.0 ! ! D35 D(5,8,17,2) 54.7829 -DE/DX = 0.0 ! ! D36 D(5,8,17,12) -60.3276 -DE/DX = 0.0 ! ! D37 D(5,8,17,18) 178.737 -DE/DX = 0.0 ! ! D38 D(9,8,17,2) -66.7334 -DE/DX = 0.0 ! ! D39 D(9,8,17,12) 178.1561 -DE/DX = 0.0 ! ! D40 D(9,8,17,18) 57.2207 -DE/DX = 0.0 ! ! D41 D(10,8,17,2) 176.8893 -DE/DX = 0.0 ! ! D42 D(10,8,17,12) 61.7788 -DE/DX = 0.0 ! ! D43 D(10,8,17,18) -59.1566 -DE/DX = 0.0 ! ! D44 D(14,11,21,13) 101.994 -DE/DX = 0.0 ! ! D45 D(16,11,21,13) -137.6844 -DE/DX = 0.0 ! ! D46 D(22,11,21,13) -19.137 -DE/DX = 0.0 ! ! D47 D(14,11,22,12) -101.9941 -DE/DX = 0.0 ! ! D48 D(16,11,22,12) 137.6843 -DE/DX = 0.0 ! ! D49 D(21,11,22,12) 19.1369 -DE/DX = 0.0 ! ! D50 D(17,12,13,15) 121.5508 -DE/DX = 0.0 ! ! D51 D(17,12,13,19) 0.0 -DE/DX = 0.0 ! ! D52 D(17,12,13,21) -122.6337 -DE/DX = 0.0 ! ! D53 D(22,12,13,15) -115.8156 -DE/DX = 0.0 ! ! D54 D(22,12,13,19) 122.6335 -DE/DX = 0.0 ! ! D55 D(22,12,13,21) -0.0001 -DE/DX = 0.0 ! ! D56 D(23,12,13,15) -0.0001 -DE/DX = 0.0 ! ! D57 D(23,12,13,19) -121.551 -DE/DX = 0.0 ! ! D58 D(23,12,13,21) 115.8154 -DE/DX = 0.0 ! ! D59 D(13,12,17,2) -55.8763 -DE/DX = 0.0 ! ! D60 D(13,12,17,8) 60.3404 -DE/DX = 0.0 ! ! D61 D(13,12,17,18) -178.2349 -DE/DX = 0.0 ! ! D62 D(22,12,17,2) -172.9857 -DE/DX = 0.0 ! ! D63 D(22,12,17,8) -56.7689 -DE/DX = 0.0 ! ! D64 D(22,12,17,18) 64.6558 -DE/DX = 0.0 ! ! D65 D(23,12,17,2) 67.1336 -DE/DX = 0.0 ! ! D66 D(23,12,17,8) -176.6496 -DE/DX = 0.0 ! ! D67 D(23,12,17,18) -55.2249 -DE/DX = 0.0 ! ! D68 D(13,12,22,11) -11.4604 -DE/DX = 0.0 ! ! D69 D(17,12,22,11) 108.2803 -DE/DX = 0.0 ! ! D70 D(23,12,22,11) -130.533 -DE/DX = 0.0 ! ! D71 D(12,13,19,1) 55.8764 -DE/DX = 0.0 ! ! D72 D(12,13,19,5) -60.3404 -DE/DX = 0.0 ! ! D73 D(12,13,19,20) 178.2349 -DE/DX = 0.0 ! ! D74 D(15,13,19,1) -67.1335 -DE/DX = 0.0 ! ! D75 D(15,13,19,5) 176.6497 -DE/DX = 0.0 ! ! D76 D(15,13,19,20) 55.225 -DE/DX = 0.0 ! ! D77 D(21,13,19,1) 172.9858 -DE/DX = 0.0 ! ! D78 D(21,13,19,5) 56.769 -DE/DX = 0.0 ! ! D79 D(21,13,19,20) -64.6557 -DE/DX = 0.0 ! ! D80 D(12,13,21,11) 11.4606 -DE/DX = 0.0 ! ! D81 D(15,13,21,11) 130.5332 -DE/DX = 0.0 ! ! D82 D(19,13,21,11) -108.2801 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.385424 -0.337140 -0.001867 2 6 0 -2.385369 1.002464 -0.001665 3 1 0 -3.185924 -0.942790 -0.418566 4 1 0 -3.185820 1.608305 -0.418180 5 6 0 -1.092757 -0.444891 2.116211 6 1 0 -0.189037 -0.844750 2.587546 7 1 0 -1.945938 -0.836280 2.679224 8 6 0 -1.092693 1.109468 2.116446 9 1 0 -1.945843 1.500757 2.679577 10 1 0 -0.188941 1.509111 2.587902 11 6 0 1.911601 0.332329 1.025296 12 6 0 0.063122 1.110185 -0.129298 13 6 0 0.063058 -0.445023 -0.129533 14 1 0 1.777102 0.332168 2.119574 15 1 0 0.048637 -0.853021 -1.144916 16 1 0 2.982686 0.332321 0.789169 17 6 0 -1.172001 1.628194 0.653526 18 1 0 -1.195760 2.721825 0.631266 19 6 0 -1.172107 -0.963168 0.653134 20 1 0 -1.195956 -2.056790 0.630544 21 8 0 1.313390 -0.812583 0.453530 22 8 0 1.313484 1.477465 0.453880 23 1 0 0.048737 1.518491 -1.144557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339604 0.000000 3 H 1.086853 2.144459 0.000000 4 H 2.144459 1.086853 2.551094 0.000000 5 C 2.483718 2.872470 3.324808 3.875522 0.000000 6 H 3.433198 3.865241 4.245899 4.902303 1.094876 7 H 2.762343 3.280434 3.338445 4.136087 1.094572 8 C 2.872470 2.483718 3.875522 3.324808 1.554360 9 H 3.280433 2.762343 4.136086 3.338444 2.197881 10 H 3.865241 3.433198 4.902303 4.245899 2.203974 11 C 4.468521 4.468521 5.449351 5.449352 3.289427 12 C 2.847168 2.454181 3.854177 3.299575 2.965911 13 C 2.454180 2.847168 3.299575 3.854177 2.525723 14 H 4.719651 4.719652 5.718330 5.718331 2.973200 15 H 2.738129 3.267145 3.316328 4.128920 3.479124 16 H 5.467222 5.467223 6.413757 6.413757 4.355954 17 C 2.400932 1.514291 3.437328 2.281319 2.538388 18 H 3.342667 2.184485 4.300267 2.510299 3.499109 19 C 1.514291 2.400932 2.281319 3.437328 1.554189 20 H 2.184485 3.342667 2.510299 4.300267 2.194556 21 O 3.756948 4.145168 4.584903 5.182998 2.947753 22 O 4.145168 3.756948 5.182998 4.584903 3.499827 23 H 3.267147 2.738131 4.128922 3.316330 3.973724 6 7 8 9 10 6 H 0.000000 7 H 1.759312 0.000000 8 C 2.203974 2.197881 0.000000 9 H 2.931935 2.337037 1.094572 0.000000 10 H 2.353861 2.931934 1.094876 1.759312 0.000000 11 C 2.870334 4.356803 3.289428 4.356804 2.870336 12 C 3.356575 3.963943 2.525723 3.475380 2.757871 13 C 2.757871 3.475380 2.965911 3.963943 3.356575 14 H 2.338768 3.942018 2.973202 3.942020 2.338771 15 H 3.740031 4.313080 3.973724 4.913753 4.423804 16 H 3.831381 5.406410 4.355954 5.406411 3.831382 17 C 3.289697 3.282692 1.554189 2.172546 2.173108 18 H 4.190582 4.173369 2.194556 2.499842 2.512526 19 C 2.173108 2.172546 2.538388 3.282692 3.289697 20 H 2.512525 2.499842 3.499109 4.173369 4.190582 21 O 2.610047 3.946834 3.499830 4.574869 3.493251 22 O 3.493248 4.574867 2.947751 3.946832 2.610044 23 H 4.423803 4.913754 3.479124 4.313080 3.740030 11 12 13 14 15 11 C 0.000000 12 C 2.314092 0.000000 13 C 2.314092 1.555208 0.000000 14 H 1.102513 2.932654 2.932654 0.000000 15 H 3.096047 2.210399 1.094382 3.879324 0.000000 16 H 1.096804 3.157927 3.157927 1.795386 3.708687 17 C 3.365424 1.551346 2.537081 3.539235 3.298602 18 H 3.939625 2.181886 3.491757 4.094316 4.181252 19 C 3.365423 2.537081 1.551346 3.539233 2.176082 20 H 3.939623 3.491757 2.181886 4.094314 2.479986 21 O 1.412656 2.366410 1.427724 2.073930 2.038692 22 O 1.412656 1.427724 2.366410 2.073929 3.096312 23 H 3.096046 1.094382 2.210399 3.879324 2.371512 16 17 18 19 20 16 H 0.000000 17 C 4.354205 0.000000 18 H 4.816022 1.094115 0.000000 19 C 4.354205 2.591362 3.685134 0.000000 20 H 4.816021 3.685134 4.778615 1.094115 0.000000 21 O 2.051830 3.489206 4.338141 2.498042 2.806458 22 O 2.051830 2.498041 2.806457 3.489205 4.338139 23 H 3.708685 2.176082 2.479986 3.298603 4.181253 21 22 23 21 O 0.000000 22 O 2.290048 0.000000 23 H 3.096310 2.038692 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 -2.018352 -0.669803 -0.669594 2 6 0 -2.018352 0.669800 -0.669596 3 1 0 -2.823539 -1.275550 -1.077018 4 1 0 -2.823540 1.275545 -1.077022 5 6 0 -0.701539 -0.777178 1.433577 6 1 0 0.207530 -1.176927 1.894606 7 1 0 -1.548208 -1.168516 2.006371 8 6 0 -0.701540 0.777182 1.433575 9 1 0 -1.548210 1.168521 2.006367 10 1 0 0.207529 1.176934 1.894602 11 6 0 2.290112 0.000000 0.308253 12 6 0 0.428514 0.777603 -0.825242 13 6 0 0.428515 -0.777605 -0.825240 14 1 0 2.168137 0.000001 1.403998 15 1 0 0.402500 -1.185758 -1.840329 16 1 0 3.358426 0.000001 0.059891 17 6 0 -0.797596 1.295681 -0.028422 18 1 0 -0.821656 2.389307 -0.050575 19 6 0 -0.797595 -1.295681 -0.028418 20 1 0 -0.821654 -2.389308 -0.050567 21 8 0 1.685450 -1.145024 -0.256459 22 8 0 1.685449 1.145024 -0.256459 23 1 0 0.402501 1.185754 -1.840332 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112547 1.1810916 1.0822733 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15184 -19.15184 -10.27632 -10.23797 -10.23779 Alpha occ. eigenvalues -- -10.19212 -10.19209 -10.18527 -10.18442 -10.18256 Alpha occ. eigenvalues -- -10.18238 -1.08217 -0.99191 -0.86264 -0.75232 Alpha occ. eigenvalues -- -0.74953 -0.74118 -0.64160 -0.61845 -0.59218 Alpha occ. eigenvalues -- -0.58782 -0.52792 -0.50960 -0.49768 -0.48523 Alpha occ. eigenvalues -- -0.44839 -0.43797 -0.43331 -0.40526 -0.40503 Alpha occ. eigenvalues -- -0.39497 -0.38605 -0.37604 -0.35186 -0.33598 Alpha occ. eigenvalues -- -0.32366 -0.30712 -0.29988 -0.26217 -0.26129 Alpha occ. eigenvalues -- -0.23771 Alpha virt. eigenvalues -- 0.01201 0.08132 0.10156 0.10910 0.13079 Alpha virt. eigenvalues -- 0.13595 0.14074 0.14498 0.15470 0.17193 Alpha virt. eigenvalues -- 0.17330 0.17612 0.20196 0.20530 0.21065 Alpha virt. eigenvalues -- 0.22040 0.22372 0.22763 0.23992 0.24675 Alpha virt. eigenvalues -- 0.25517 0.28052 0.31717 0.34529 0.39857 Alpha virt. eigenvalues -- 0.42240 0.48773 0.50029 0.51627 0.53850 Alpha virt. eigenvalues -- 0.55194 0.55508 0.56425 0.59583 0.59591 Alpha virt. eigenvalues -- 0.61122 0.62248 0.63527 0.64074 0.66718 Alpha virt. eigenvalues -- 0.67516 0.67878 0.71087 0.71145 0.76819 Alpha virt. eigenvalues -- 0.78471 0.80789 0.81103 0.82514 0.83163 Alpha virt. eigenvalues -- 0.84535 0.84826 0.85255 0.86464 0.86753 Alpha virt. eigenvalues -- 0.88026 0.89905 0.91606 0.92076 0.93382 Alpha virt. eigenvalues -- 0.94080 0.94860 0.96371 1.02692 1.03198 Alpha virt. eigenvalues -- 1.08794 1.10653 1.11227 1.16013 1.17482 Alpha virt. eigenvalues -- 1.19820 1.21354 1.25613 1.30474 1.33031 Alpha virt. eigenvalues -- 1.37305 1.39219 1.48518 1.48908 1.53250 Alpha virt. eigenvalues -- 1.58337 1.60894 1.62652 1.63870 1.67130 Alpha virt. eigenvalues -- 1.69917 1.71244 1.74329 1.76612 1.77160 Alpha virt. eigenvalues -- 1.78109 1.83563 1.83728 1.87132 1.90589 Alpha virt. eigenvalues -- 1.92567 1.93262 1.99703 2.01104 2.01492 Alpha virt. eigenvalues -- 2.02179 2.05151 2.05674 2.07276 2.09660 Alpha virt. eigenvalues -- 2.12503 2.12981 2.18746 2.21068 2.21614 Alpha virt. eigenvalues -- 2.24410 2.26285 2.31059 2.36646 2.37328 Alpha virt. eigenvalues -- 2.39133 2.41224 2.44128 2.46319 2.46831 Alpha virt. eigenvalues -- 2.48842 2.54477 2.57279 2.62363 2.66995 Alpha virt. eigenvalues -- 2.67644 2.69528 2.70685 2.72707 2.77710 Alpha virt. eigenvalues -- 2.82147 2.82561 2.86914 2.89878 2.92682 Alpha virt. eigenvalues -- 2.99089 3.15565 4.01862 4.17454 4.21424 Alpha virt. eigenvalues -- 4.26808 4.27414 4.41460 4.42813 4.56018 Alpha virt. eigenvalues -- 4.56466 4.71281 5.03166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978304 0.654519 0.366293 -0.047075 -0.025704 0.005134 2 C 0.654519 4.978304 -0.047075 0.366293 -0.033379 0.000880 3 H 0.366293 -0.047075 0.593008 -0.006588 0.003486 -0.000181 4 H -0.047075 0.366293 -0.006588 0.593008 -0.000176 0.000019 5 C -0.025704 -0.033379 0.003486 -0.000176 5.086341 0.362093 6 H 0.005134 0.000880 -0.000181 0.000019 0.362093 0.587375 7 H -0.004800 0.002125 0.000492 -0.000003 0.368587 -0.035720 8 C -0.033379 -0.025704 -0.000176 0.003486 0.357710 -0.032820 9 H 0.002125 -0.004800 -0.000003 0.000492 -0.030331 0.004164 10 H 0.000880 0.005134 0.000019 -0.000181 -0.032819 -0.010006 11 C -0.000127 -0.000127 0.000001 0.000001 0.000599 -0.000484 12 C -0.017404 -0.033714 0.000008 0.002221 -0.024568 0.002527 13 C -0.033714 -0.017404 0.002221 0.000008 -0.025788 -0.009895 14 H -0.000110 -0.000110 0.000000 0.000000 -0.001131 0.000187 15 H 0.002434 0.001586 0.000333 0.000010 0.006117 0.000255 16 H 0.000015 0.000015 0.000000 0.000000 0.000148 0.000120 17 C -0.051486 0.345855 0.005510 -0.042001 -0.039861 0.001505 18 H 0.006780 -0.035309 -0.000131 -0.005887 0.005163 -0.000134 19 C 0.345855 -0.051486 -0.042001 0.005510 0.345614 -0.033520 20 H -0.035309 0.006780 -0.005887 -0.000131 -0.040591 -0.001199 21 O 0.002475 0.000847 -0.000051 0.000003 -0.001634 0.009468 22 O 0.000847 0.002475 0.000003 -0.000051 0.000883 -0.000389 23 H 0.001586 0.002434 0.000010 0.000333 0.000110 -0.000040 7 8 9 10 11 12 1 C -0.004800 -0.033379 0.002125 0.000880 -0.000127 -0.017404 2 C 0.002125 -0.025704 -0.004800 0.005134 -0.000127 -0.033714 3 H 0.000492 -0.000176 -0.000003 0.000019 0.000001 0.000008 4 H -0.000003 0.003486 0.000492 -0.000181 0.000001 0.002221 5 C 0.368587 0.357710 -0.030331 -0.032819 0.000599 -0.024568 6 H -0.035720 -0.032820 0.004164 -0.010006 -0.000484 0.002527 7 H 0.591225 -0.030331 -0.010652 0.004164 0.000016 0.000201 8 C -0.030331 5.086341 0.368587 0.362093 0.000599 -0.025788 9 H -0.010652 0.368587 0.591225 -0.035720 0.000016 0.004507 10 H 0.004164 0.362093 -0.035720 0.587374 -0.000484 -0.009895 11 C 0.000016 0.000599 0.000016 -0.000484 4.642199 -0.057817 12 C 0.000201 -0.025788 0.004507 -0.009895 -0.057817 4.895981 13 C 0.004507 -0.024568 0.000201 0.002527 -0.057817 0.330842 14 H 0.000022 -0.001131 0.000022 0.000187 0.352772 0.002013 15 H -0.000159 0.000110 0.000008 -0.000040 0.005700 -0.036464 16 H -0.000002 0.000148 -0.000002 0.000120 0.373250 0.002832 17 C 0.001614 0.345614 -0.030487 -0.033520 0.001072 0.347086 18 H -0.000145 -0.040591 -0.002395 -0.001199 -0.000361 -0.036973 19 C -0.030486 -0.039861 0.001614 0.001505 0.001072 -0.048201 20 H -0.002395 0.005163 -0.000145 -0.000134 -0.000361 0.005512 21 O 0.000158 0.000883 -0.000019 -0.000389 0.264156 -0.032036 22 O -0.000019 -0.001634 0.000158 0.009468 0.264156 0.227093 23 H 0.000008 0.006117 -0.000159 0.000255 0.005700 0.375330 13 14 15 16 17 18 1 C -0.033714 -0.000110 0.002434 0.000015 -0.051486 0.006780 2 C -0.017404 -0.000110 0.001586 0.000015 0.345855 -0.035309 3 H 0.002221 0.000000 0.000333 0.000000 0.005510 -0.000131 4 H 0.000008 0.000000 0.000010 0.000000 -0.042001 -0.005887 5 C -0.025788 -0.001131 0.006117 0.000148 -0.039861 0.005163 6 H -0.009895 0.000187 0.000255 0.000120 0.001505 -0.000134 7 H 0.004507 0.000022 -0.000159 -0.000002 0.001614 -0.000145 8 C -0.024568 -0.001131 0.000110 0.000148 0.345614 -0.040591 9 H 0.000201 0.000022 0.000008 -0.000002 -0.030487 -0.002395 10 H 0.002527 0.000187 -0.000040 0.000120 -0.033520 -0.001199 11 C -0.057817 0.352772 0.005700 0.373250 0.001072 -0.000361 12 C 0.330842 0.002013 -0.036464 0.002832 0.347086 -0.036973 13 C 4.895981 0.002013 0.375330 0.002832 -0.048201 0.005512 14 H 0.002013 0.701413 -0.000609 -0.073316 0.002680 0.000073 15 H 0.375330 -0.000609 0.615046 0.000247 0.003260 -0.000168 16 H 0.002832 -0.073316 0.000247 0.617510 -0.000426 -0.000002 17 C -0.048201 0.002680 0.003260 -0.000426 5.070677 0.370074 18 H 0.005512 0.000073 -0.000168 -0.000002 0.370074 0.610159 19 C 0.347086 0.002680 -0.063397 -0.000426 0.009587 -0.000012 20 H -0.036973 0.000073 -0.004988 -0.000002 -0.000012 0.000000 21 O 0.227093 -0.053403 -0.042481 -0.033588 -0.001101 -0.000074 22 O -0.032036 -0.053403 0.002695 -0.033588 -0.045189 0.000843 23 H -0.036464 -0.000609 -0.006000 0.000247 -0.063397 -0.004988 19 20 21 22 23 1 C 0.345855 -0.035309 0.002475 0.000847 0.001586 2 C -0.051486 0.006780 0.000847 0.002475 0.002434 3 H -0.042001 -0.005887 -0.000051 0.000003 0.000010 4 H 0.005510 -0.000131 0.000003 -0.000051 0.000333 5 C 0.345614 -0.040591 -0.001634 0.000883 0.000110 6 H -0.033520 -0.001199 0.009468 -0.000389 -0.000040 7 H -0.030486 -0.002395 0.000158 -0.000019 0.000008 8 C -0.039861 0.005163 0.000883 -0.001634 0.006117 9 H 0.001614 -0.000145 -0.000019 0.000158 -0.000159 10 H 0.001505 -0.000134 -0.000389 0.009468 0.000255 11 C 0.001072 -0.000361 0.264156 0.264156 0.005700 12 C -0.048201 0.005512 -0.032036 0.227093 0.375330 13 C 0.347086 -0.036973 0.227093 -0.032036 -0.036464 14 H 0.002680 0.000073 -0.053403 -0.053403 -0.000609 15 H -0.063397 -0.004988 -0.042481 0.002695 -0.006000 16 H -0.000426 -0.000002 -0.033588 -0.033588 0.000247 17 C 0.009587 -0.000012 -0.001101 -0.045189 -0.063397 18 H -0.000012 0.000000 -0.000074 0.000843 -0.004988 19 C 5.070677 0.370074 -0.045189 -0.001101 0.003260 20 H 0.370074 0.610159 0.000843 -0.000074 -0.000168 21 O -0.045189 0.000843 8.257495 -0.048490 0.002695 22 O -0.001101 -0.000074 -0.048490 8.257495 -0.042481 23 H 0.003260 -0.000168 0.002695 -0.042481 0.615046 Mulliken charges: 1 1 C -0.118140 2 C -0.118140 3 H 0.130708 4 H 0.130708 5 C -0.280870 6 H 0.150662 7 H 0.141593 8 C -0.280870 9 H 0.141593 10 H 0.150662 11 C 0.206269 12 C 0.126707 13 C 0.126707 14 H 0.119690 15 H 0.141175 16 H 0.143867 17 C -0.148853 18 H 0.129766 19 C -0.148853 20 H 0.129766 21 O -0.507661 22 O -0.507662 23 H 0.141175 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012568 2 C 0.012568 5 C 0.011386 8 C 0.011386 11 C 0.469825 12 C 0.267882 13 C 0.267882 17 C -0.019087 19 C -0.019087 21 O -0.507661 22 O -0.507662 Electronic spatial extent (au): = 1323.7739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3910 Y= 0.0000 Z= 0.1093 Tot= 1.3953 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4538 YY= -66.6830 ZZ= -63.5012 XY= 0.0000 XZ= 2.2529 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4255 YY= -1.8036 ZZ= 1.3781 XY= 0.0000 XZ= 2.2529 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0663 YYY= 0.0000 ZZZ= -2.8479 XYY= -8.7901 XXY= 0.0000 XXZ= 1.5953 XZZ= 5.9718 YZZ= 0.0000 YYZ= -2.2137 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4529 YYYY= -446.1941 ZZZZ= -383.2657 XXXY= 0.0000 XXXZ= 18.3516 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7356 ZZZY= 0.0000 XXYY= -234.1516 XXZZ= -209.5667 YYZZ= -135.8114 XXYZ= 0.0000 YYXZ= 4.0927 ZZXY= 0.0000 N-N= 6.768680111152D+02 E-N=-2.518929133437D+03 KE= 4.960158657495D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RB3LYP|6-31G(d)|C9H12O2|KS5214|25- Nov-2016|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-2.385424346,-0.3371400361,-0.00 18670099|C,-2.3853693445,1.0024637557,-0.001664569|H,-3.1859244001,-0. 9427895062,-0.4185659351|H,-3.1858197028,1.6083048912,-0.4181803118|C, -1.0927567146,-0.4448911189,2.1162114086|H,-0.1890367169,-0.8447501133 ,2.5875458239|H,-1.9459380295,-0.8362800298,2.6792244175|C,-1.09269315 73,1.1094684338,2.1164463915|H,-1.9458428767,1.5007567808,2.6795771518 |H,-0.1889406445,1.5091108997,2.587902013|C,1.9116009599,0.3323292336, 1.0252959243|C,0.0631218609,1.1101847463,-0.12929775|C,0.0630576924,-0 .4450232636,-0.1295334262|H,1.7771016709,0.3321680541,2.1195738652|H,0 .0486374919,-0.8530206732,-1.1449159402|H,2.9826857388,0.3323212565,0. 7891685105|C,-1.1720006707,1.6281941335,0.6535255027|H,-1.1957601748,2 .7218247937,0.6312661286|C,-1.1721070266,-0.9631679818,0.6531338553|H, -1.1959561297,-2.0567899152,0.6305437523|O,1.3133902506,-0.8125829446, 0.4535301888|O,1.3134836434,1.4774647119,0.4538796611|H,0.048736916,1. 5184909618,-1.1445566527||Version=EM64W-G09RevD.01|State=1-A|HF=-500.5 8488|RMSD=2.839e-009|RMSF=6.113e-005|Dipole=-0.547737,0.0000167,0.0367 274|Quadrupole=0.2781557,-1.340959,1.0628033,-0.0003187,1.6664374,-0.0 004374|PG=C01 [X(C9H12O2)]||@ IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 9 minutes 5.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 14:09:13 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\exo-optfreq631gd.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.385424346,-0.3371400361,-0.0018670099 C,0,-2.3853693445,1.0024637557,-0.001664569 H,0,-3.1859244001,-0.9427895062,-0.4185659351 H,0,-3.1858197028,1.6083048912,-0.4181803118 C,0,-1.0927567146,-0.4448911189,2.1162114086 H,0,-0.1890367169,-0.8447501133,2.5875458239 H,0,-1.9459380295,-0.8362800298,2.6792244175 C,0,-1.0926931573,1.1094684338,2.1164463915 H,0,-1.9458428767,1.5007567808,2.6795771518 H,0,-0.1889406445,1.5091108997,2.587902013 C,0,1.9116009599,0.3323292336,1.0252959243 C,0,0.0631218609,1.1101847463,-0.12929775 C,0,0.0630576924,-0.4450232636,-0.1295334262 H,0,1.7771016709,0.3321680541,2.1195738652 H,0,0.0486374919,-0.8530206732,-1.1449159402 H,0,2.9826857388,0.3323212565,0.7891685105 C,0,-1.1720006707,1.6281941335,0.6535255027 H,0,-1.1957601748,2.7218247937,0.6312661286 C,0,-1.1721070266,-0.9631679818,0.6531338553 H,0,-1.1959561297,-2.0567899152,0.6305437523 O,0,1.3133902506,-0.8125829446,0.4535301888 O,0,1.3134836434,1.4774647119,0.4538796611 H,0,0.048736916,1.5184909618,-1.1445566527 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3396 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0869 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.5143 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.5143 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0949 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0946 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.5544 calculate D2E/DX2 analytically ! ! R9 R(5,19) 1.5542 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0946 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0949 calculate D2E/DX2 analytically ! ! R12 R(8,17) 1.5542 calculate D2E/DX2 analytically ! ! R13 R(11,14) 1.1025 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.0968 calculate D2E/DX2 analytically ! ! R15 R(11,21) 1.4127 calculate D2E/DX2 analytically ! ! R16 R(11,22) 1.4127 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5552 calculate D2E/DX2 analytically ! ! R18 R(12,17) 1.5513 calculate D2E/DX2 analytically ! ! R19 R(12,22) 1.4277 calculate D2E/DX2 analytically ! ! R20 R(12,23) 1.0944 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.0944 calculate D2E/DX2 analytically ! ! R22 R(13,19) 1.5513 calculate D2E/DX2 analytically ! ! R23 R(13,21) 1.4277 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.0941 calculate D2E/DX2 analytically ! ! R25 R(19,20) 1.0941 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.872 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 114.4133 calculate D2E/DX2 analytically ! ! A3 A(3,1,19) 121.7089 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 123.872 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 114.4133 calculate D2E/DX2 analytically ! ! A6 A(4,2,17) 121.7089 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 106.9393 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 111.4144 calculate D2E/DX2 analytically ! ! A9 A(6,5,19) 109.0025 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 110.9484 calculate D2E/DX2 analytically ! ! A11 A(7,5,19) 108.9764 calculate D2E/DX2 analytically ! ! A12 A(8,5,19) 109.4884 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 110.9484 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 111.4144 calculate D2E/DX2 analytically ! ! A15 A(5,8,17) 109.4884 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 106.9393 calculate D2E/DX2 analytically ! ! A17 A(9,8,17) 108.9764 calculate D2E/DX2 analytically ! ! A18 A(10,8,17) 109.0025 calculate D2E/DX2 analytically ! ! A19 A(14,11,16) 109.4395 calculate D2E/DX2 analytically ! ! A20 A(14,11,21) 110.4839 calculate D2E/DX2 analytically ! ! A21 A(14,11,22) 110.4838 calculate D2E/DX2 analytically ! ! A22 A(16,11,21) 109.05 calculate D2E/DX2 analytically ! ! A23 A(16,11,22) 109.05 calculate D2E/DX2 analytically ! ! A24 A(21,11,22) 108.2988 calculate D2E/DX2 analytically ! ! A25 A(13,12,17) 109.5089 calculate D2E/DX2 analytically ! ! A26 A(13,12,22) 104.9127 calculate D2E/DX2 analytically ! ! A27 A(13,12,23) 111.8978 calculate D2E/DX2 analytically ! ! A28 A(17,12,22) 113.9064 calculate D2E/DX2 analytically ! ! A29 A(17,12,23) 109.4559 calculate D2E/DX2 analytically ! ! A30 A(22,12,23) 107.1257 calculate D2E/DX2 analytically ! ! A31 A(12,13,15) 111.8978 calculate D2E/DX2 analytically ! ! A32 A(12,13,19) 109.5089 calculate D2E/DX2 analytically ! ! A33 A(12,13,21) 104.9127 calculate D2E/DX2 analytically ! ! A34 A(15,13,19) 109.4559 calculate D2E/DX2 analytically ! ! A35 A(15,13,21) 107.1257 calculate D2E/DX2 analytically ! ! A36 A(19,13,21) 113.9064 calculate D2E/DX2 analytically ! ! A37 A(2,17,8) 108.0734 calculate D2E/DX2 analytically ! ! A38 A(2,17,12) 106.3581 calculate D2E/DX2 analytically ! ! A39 A(2,17,18) 112.7575 calculate D2E/DX2 analytically ! ! A40 A(8,17,12) 108.8386 calculate D2E/DX2 analytically ! ! A41 A(8,17,18) 110.7242 calculate D2E/DX2 analytically ! ! A42 A(12,17,18) 109.9247 calculate D2E/DX2 analytically ! ! A43 A(1,19,5) 108.0735 calculate D2E/DX2 analytically ! ! A44 A(1,19,13) 106.3581 calculate D2E/DX2 analytically ! ! A45 A(1,19,20) 112.7575 calculate D2E/DX2 analytically ! ! A46 A(5,19,13) 108.8387 calculate D2E/DX2 analytically ! ! A47 A(5,19,20) 110.7242 calculate D2E/DX2 analytically ! ! A48 A(13,19,20) 109.9247 calculate D2E/DX2 analytically ! ! A49 A(11,21,13) 109.1167 calculate D2E/DX2 analytically ! ! A50 A(11,22,12) 109.1167 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,17) 179.1297 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,4) -179.1297 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,17) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,19,5) 57.7569 calculate D2E/DX2 analytically ! ! D6 D(2,1,19,13) -58.9727 calculate D2E/DX2 analytically ! ! D7 D(2,1,19,20) -179.5216 calculate D2E/DX2 analytically ! ! D8 D(3,1,19,5) -121.3937 calculate D2E/DX2 analytically ! ! D9 D(3,1,19,13) 121.8767 calculate D2E/DX2 analytically ! ! D10 D(3,1,19,20) 1.3277 calculate D2E/DX2 analytically ! ! D11 D(1,2,17,8) -57.7569 calculate D2E/DX2 analytically ! ! D12 D(1,2,17,12) 58.9727 calculate D2E/DX2 analytically ! ! D13 D(1,2,17,18) 179.5217 calculate D2E/DX2 analytically ! ! D14 D(4,2,17,8) 121.3937 calculate D2E/DX2 analytically ! ! D15 D(4,2,17,12) -121.8767 calculate D2E/DX2 analytically ! ! D16 D(4,2,17,18) -1.3277 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) -119.0292 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) 0.0 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,17) 120.6506 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,10) 119.0291 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,17) -120.3203 calculate D2E/DX2 analytically ! ! D23 D(19,5,8,9) 120.3202 calculate D2E/DX2 analytically ! ! D24 D(19,5,8,10) -120.6506 calculate D2E/DX2 analytically ! ! D25 D(19,5,8,17) 0.0 calculate D2E/DX2 analytically ! ! D26 D(6,5,19,1) -176.8893 calculate D2E/DX2 analytically ! ! D27 D(6,5,19,13) -61.7788 calculate D2E/DX2 analytically ! ! D28 D(6,5,19,20) 59.1566 calculate D2E/DX2 analytically ! ! D29 D(7,5,19,1) 66.7334 calculate D2E/DX2 analytically ! ! D30 D(7,5,19,13) -178.156 calculate D2E/DX2 analytically ! ! D31 D(7,5,19,20) -57.2207 calculate D2E/DX2 analytically ! ! D32 D(8,5,19,1) -54.7829 calculate D2E/DX2 analytically ! ! D33 D(8,5,19,13) 60.3276 calculate D2E/DX2 analytically ! ! D34 D(8,5,19,20) -178.737 calculate D2E/DX2 analytically ! ! D35 D(5,8,17,2) 54.7829 calculate D2E/DX2 analytically ! ! D36 D(5,8,17,12) -60.3276 calculate D2E/DX2 analytically ! ! D37 D(5,8,17,18) 178.737 calculate D2E/DX2 analytically ! ! D38 D(9,8,17,2) -66.7334 calculate D2E/DX2 analytically ! ! D39 D(9,8,17,12) 178.1561 calculate D2E/DX2 analytically ! ! D40 D(9,8,17,18) 57.2207 calculate D2E/DX2 analytically ! ! D41 D(10,8,17,2) 176.8893 calculate D2E/DX2 analytically ! ! D42 D(10,8,17,12) 61.7788 calculate D2E/DX2 analytically ! ! D43 D(10,8,17,18) -59.1566 calculate D2E/DX2 analytically ! ! D44 D(14,11,21,13) 101.994 calculate D2E/DX2 analytically ! ! D45 D(16,11,21,13) -137.6844 calculate D2E/DX2 analytically ! ! D46 D(22,11,21,13) -19.137 calculate D2E/DX2 analytically ! ! D47 D(14,11,22,12) -101.9941 calculate D2E/DX2 analytically ! ! D48 D(16,11,22,12) 137.6843 calculate D2E/DX2 analytically ! ! D49 D(21,11,22,12) 19.1369 calculate D2E/DX2 analytically ! ! D50 D(17,12,13,15) 121.5508 calculate D2E/DX2 analytically ! ! D51 D(17,12,13,19) 0.0 calculate D2E/DX2 analytically ! ! D52 D(17,12,13,21) -122.6337 calculate D2E/DX2 analytically ! ! D53 D(22,12,13,15) -115.8156 calculate D2E/DX2 analytically ! ! D54 D(22,12,13,19) 122.6335 calculate D2E/DX2 analytically ! ! D55 D(22,12,13,21) -0.0001 calculate D2E/DX2 analytically ! ! D56 D(23,12,13,15) -0.0001 calculate D2E/DX2 analytically ! ! D57 D(23,12,13,19) -121.551 calculate D2E/DX2 analytically ! ! D58 D(23,12,13,21) 115.8154 calculate D2E/DX2 analytically ! ! D59 D(13,12,17,2) -55.8763 calculate D2E/DX2 analytically ! ! D60 D(13,12,17,8) 60.3404 calculate D2E/DX2 analytically ! ! D61 D(13,12,17,18) -178.2349 calculate D2E/DX2 analytically ! ! D62 D(22,12,17,2) -172.9857 calculate D2E/DX2 analytically ! ! D63 D(22,12,17,8) -56.7689 calculate D2E/DX2 analytically ! ! D64 D(22,12,17,18) 64.6558 calculate D2E/DX2 analytically ! ! D65 D(23,12,17,2) 67.1336 calculate D2E/DX2 analytically ! ! D66 D(23,12,17,8) -176.6496 calculate D2E/DX2 analytically ! ! D67 D(23,12,17,18) -55.2249 calculate D2E/DX2 analytically ! ! D68 D(13,12,22,11) -11.4604 calculate D2E/DX2 analytically ! ! D69 D(17,12,22,11) 108.2803 calculate D2E/DX2 analytically ! ! D70 D(23,12,22,11) -130.533 calculate D2E/DX2 analytically ! ! D71 D(12,13,19,1) 55.8764 calculate D2E/DX2 analytically ! ! D72 D(12,13,19,5) -60.3404 calculate D2E/DX2 analytically ! ! D73 D(12,13,19,20) 178.2349 calculate D2E/DX2 analytically ! ! D74 D(15,13,19,1) -67.1335 calculate D2E/DX2 analytically ! ! D75 D(15,13,19,5) 176.6497 calculate D2E/DX2 analytically ! ! D76 D(15,13,19,20) 55.225 calculate D2E/DX2 analytically ! ! D77 D(21,13,19,1) 172.9858 calculate D2E/DX2 analytically ! ! D78 D(21,13,19,5) 56.769 calculate D2E/DX2 analytically ! ! D79 D(21,13,19,20) -64.6557 calculate D2E/DX2 analytically ! ! D80 D(12,13,21,11) 11.4606 calculate D2E/DX2 analytically ! ! D81 D(15,13,21,11) 130.5332 calculate D2E/DX2 analytically ! ! D82 D(19,13,21,11) -108.2801 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 -2.385424 -0.337140 -0.001867 2 6 0 -2.385369 1.002464 -0.001665 3 1 0 -3.185924 -0.942790 -0.418566 4 1 0 -3.185820 1.608305 -0.418180 5 6 0 -1.092757 -0.444891 2.116211 6 1 0 -0.189037 -0.844750 2.587546 7 1 0 -1.945938 -0.836280 2.679224 8 6 0 -1.092693 1.109468 2.116446 9 1 0 -1.945843 1.500757 2.679577 10 1 0 -0.188941 1.509111 2.587902 11 6 0 1.911601 0.332329 1.025296 12 6 0 0.063122 1.110185 -0.129298 13 6 0 0.063058 -0.445023 -0.129533 14 1 0 1.777102 0.332168 2.119574 15 1 0 0.048637 -0.853021 -1.144916 16 1 0 2.982686 0.332321 0.789169 17 6 0 -1.172001 1.628194 0.653526 18 1 0 -1.195760 2.721825 0.631266 19 6 0 -1.172107 -0.963168 0.653134 20 1 0 -1.195956 -2.056790 0.630544 21 8 0 1.313390 -0.812583 0.453530 22 8 0 1.313484 1.477465 0.453880 23 1 0 0.048737 1.518491 -1.144557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339604 0.000000 3 H 1.086853 2.144459 0.000000 4 H 2.144459 1.086853 2.551094 0.000000 5 C 2.483718 2.872470 3.324808 3.875522 0.000000 6 H 3.433198 3.865241 4.245899 4.902303 1.094876 7 H 2.762343 3.280434 3.338445 4.136087 1.094572 8 C 2.872470 2.483718 3.875522 3.324808 1.554360 9 H 3.280433 2.762343 4.136086 3.338444 2.197881 10 H 3.865241 3.433198 4.902303 4.245899 2.203974 11 C 4.468521 4.468521 5.449351 5.449352 3.289427 12 C 2.847168 2.454181 3.854177 3.299575 2.965911 13 C 2.454180 2.847168 3.299575 3.854177 2.525723 14 H 4.719651 4.719652 5.718330 5.718331 2.973200 15 H 2.738129 3.267145 3.316328 4.128920 3.479124 16 H 5.467222 5.467223 6.413757 6.413757 4.355954 17 C 2.400932 1.514291 3.437328 2.281319 2.538388 18 H 3.342667 2.184485 4.300267 2.510299 3.499109 19 C 1.514291 2.400932 2.281319 3.437328 1.554189 20 H 2.184485 3.342667 2.510299 4.300267 2.194556 21 O 3.756948 4.145168 4.584903 5.182998 2.947753 22 O 4.145168 3.756948 5.182998 4.584903 3.499827 23 H 3.267147 2.738131 4.128922 3.316330 3.973724 6 7 8 9 10 6 H 0.000000 7 H 1.759312 0.000000 8 C 2.203974 2.197881 0.000000 9 H 2.931935 2.337037 1.094572 0.000000 10 H 2.353861 2.931934 1.094876 1.759312 0.000000 11 C 2.870334 4.356803 3.289428 4.356804 2.870336 12 C 3.356575 3.963943 2.525723 3.475380 2.757871 13 C 2.757871 3.475380 2.965911 3.963943 3.356575 14 H 2.338768 3.942018 2.973202 3.942020 2.338771 15 H 3.740031 4.313080 3.973724 4.913753 4.423804 16 H 3.831381 5.406410 4.355954 5.406411 3.831382 17 C 3.289697 3.282692 1.554189 2.172546 2.173108 18 H 4.190582 4.173369 2.194556 2.499842 2.512526 19 C 2.173108 2.172546 2.538388 3.282692 3.289697 20 H 2.512525 2.499842 3.499109 4.173369 4.190582 21 O 2.610047 3.946834 3.499830 4.574869 3.493251 22 O 3.493248 4.574867 2.947751 3.946832 2.610044 23 H 4.423803 4.913754 3.479124 4.313080 3.740030 11 12 13 14 15 11 C 0.000000 12 C 2.314092 0.000000 13 C 2.314092 1.555208 0.000000 14 H 1.102513 2.932654 2.932654 0.000000 15 H 3.096047 2.210399 1.094382 3.879324 0.000000 16 H 1.096804 3.157927 3.157927 1.795386 3.708687 17 C 3.365424 1.551346 2.537081 3.539235 3.298602 18 H 3.939625 2.181886 3.491757 4.094316 4.181252 19 C 3.365423 2.537081 1.551346 3.539233 2.176082 20 H 3.939623 3.491757 2.181886 4.094314 2.479986 21 O 1.412656 2.366410 1.427724 2.073930 2.038692 22 O 1.412656 1.427724 2.366410 2.073929 3.096312 23 H 3.096046 1.094382 2.210399 3.879324 2.371512 16 17 18 19 20 16 H 0.000000 17 C 4.354205 0.000000 18 H 4.816022 1.094115 0.000000 19 C 4.354205 2.591362 3.685134 0.000000 20 H 4.816021 3.685134 4.778615 1.094115 0.000000 21 O 2.051830 3.489206 4.338141 2.498042 2.806458 22 O 2.051830 2.498041 2.806457 3.489205 4.338139 23 H 3.708685 2.176082 2.479986 3.298603 4.181253 21 22 23 21 O 0.000000 22 O 2.290048 0.000000 23 H 3.096310 2.038692 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 -2.018352 -0.669803 -0.669594 2 6 0 -2.018352 0.669800 -0.669596 3 1 0 -2.823539 -1.275550 -1.077018 4 1 0 -2.823540 1.275545 -1.077022 5 6 0 -0.701539 -0.777178 1.433577 6 1 0 0.207530 -1.176927 1.894606 7 1 0 -1.548208 -1.168516 2.006371 8 6 0 -0.701540 0.777182 1.433575 9 1 0 -1.548210 1.168521 2.006367 10 1 0 0.207529 1.176934 1.894602 11 6 0 2.290112 0.000000 0.308253 12 6 0 0.428514 0.777603 -0.825242 13 6 0 0.428515 -0.777605 -0.825240 14 1 0 2.168137 0.000001 1.403998 15 1 0 0.402500 -1.185758 -1.840329 16 1 0 3.358426 0.000001 0.059891 17 6 0 -0.797596 1.295681 -0.028422 18 1 0 -0.821656 2.389307 -0.050575 19 6 0 -0.797595 -1.295681 -0.028418 20 1 0 -0.821654 -2.389308 -0.050567 21 8 0 1.685450 -1.145024 -0.256459 22 8 0 1.685449 1.145024 -0.256459 23 1 0 0.402501 1.185754 -1.840332 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112547 1.1810916 1.0822733 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 676.8680111152 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ks5214\Desktop\TransStructures\Exercise 2\T2\exo-optfreq631gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.584879988 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.58D+01 3.97D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.32D+01 8.23D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.73D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.51D-05. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.10D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.03D-13 5.39D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.27D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 400 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15184 -19.15184 -10.27632 -10.23797 -10.23779 Alpha occ. eigenvalues -- -10.19212 -10.19209 -10.18527 -10.18442 -10.18256 Alpha occ. eigenvalues -- -10.18238 -1.08217 -0.99191 -0.86264 -0.75232 Alpha occ. eigenvalues -- -0.74953 -0.74118 -0.64160 -0.61845 -0.59218 Alpha occ. eigenvalues -- -0.58782 -0.52792 -0.50960 -0.49768 -0.48523 Alpha occ. eigenvalues -- -0.44839 -0.43797 -0.43331 -0.40526 -0.40503 Alpha occ. eigenvalues -- -0.39497 -0.38605 -0.37604 -0.35186 -0.33598 Alpha occ. eigenvalues -- -0.32366 -0.30712 -0.29988 -0.26217 -0.26129 Alpha occ. eigenvalues -- -0.23771 Alpha virt. eigenvalues -- 0.01201 0.08132 0.10156 0.10910 0.13079 Alpha virt. eigenvalues -- 0.13595 0.14074 0.14498 0.15470 0.17193 Alpha virt. eigenvalues -- 0.17330 0.17612 0.20196 0.20530 0.21065 Alpha virt. eigenvalues -- 0.22040 0.22372 0.22763 0.23993 0.24675 Alpha virt. eigenvalues -- 0.25517 0.28052 0.31717 0.34529 0.39857 Alpha virt. eigenvalues -- 0.42240 0.48773 0.50029 0.51627 0.53850 Alpha virt. eigenvalues -- 0.55194 0.55508 0.56425 0.59583 0.59591 Alpha virt. eigenvalues -- 0.61122 0.62248 0.63527 0.64074 0.66718 Alpha virt. eigenvalues -- 0.67516 0.67878 0.71087 0.71145 0.76819 Alpha virt. eigenvalues -- 0.78471 0.80789 0.81103 0.82514 0.83163 Alpha virt. eigenvalues -- 0.84535 0.84826 0.85255 0.86464 0.86753 Alpha virt. eigenvalues -- 0.88026 0.89905 0.91606 0.92076 0.93382 Alpha virt. eigenvalues -- 0.94080 0.94860 0.96371 1.02692 1.03198 Alpha virt. eigenvalues -- 1.08794 1.10653 1.11227 1.16013 1.17482 Alpha virt. eigenvalues -- 1.19820 1.21354 1.25613 1.30474 1.33031 Alpha virt. eigenvalues -- 1.37305 1.39219 1.48518 1.48908 1.53250 Alpha virt. eigenvalues -- 1.58337 1.60894 1.62652 1.63870 1.67130 Alpha virt. eigenvalues -- 1.69917 1.71244 1.74329 1.76612 1.77160 Alpha virt. eigenvalues -- 1.78109 1.83563 1.83728 1.87132 1.90589 Alpha virt. eigenvalues -- 1.92567 1.93262 1.99703 2.01104 2.01492 Alpha virt. eigenvalues -- 2.02179 2.05151 2.05674 2.07276 2.09660 Alpha virt. eigenvalues -- 2.12503 2.12981 2.18746 2.21068 2.21614 Alpha virt. eigenvalues -- 2.24410 2.26285 2.31059 2.36646 2.37328 Alpha virt. eigenvalues -- 2.39133 2.41224 2.44128 2.46319 2.46831 Alpha virt. eigenvalues -- 2.48842 2.54477 2.57279 2.62363 2.66995 Alpha virt. eigenvalues -- 2.67644 2.69528 2.70685 2.72707 2.77710 Alpha virt. eigenvalues -- 2.82147 2.82561 2.86914 2.89878 2.92682 Alpha virt. eigenvalues -- 2.99089 3.15565 4.01862 4.17454 4.21424 Alpha virt. eigenvalues -- 4.26808 4.27414 4.41460 4.42813 4.56018 Alpha virt. eigenvalues -- 4.56466 4.71281 5.03166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978304 0.654519 0.366293 -0.047075 -0.025704 0.005134 2 C 0.654519 4.978304 -0.047075 0.366293 -0.033379 0.000880 3 H 0.366293 -0.047075 0.593008 -0.006588 0.003486 -0.000181 4 H -0.047075 0.366293 -0.006588 0.593008 -0.000176 0.000019 5 C -0.025704 -0.033379 0.003486 -0.000176 5.086341 0.362093 6 H 0.005134 0.000880 -0.000181 0.000019 0.362093 0.587375 7 H -0.004800 0.002125 0.000492 -0.000003 0.368587 -0.035720 8 C -0.033379 -0.025704 -0.000176 0.003486 0.357710 -0.032820 9 H 0.002125 -0.004800 -0.000003 0.000492 -0.030331 0.004164 10 H 0.000880 0.005134 0.000019 -0.000181 -0.032819 -0.010006 11 C -0.000127 -0.000127 0.000001 0.000001 0.000599 -0.000484 12 C -0.017404 -0.033714 0.000008 0.002221 -0.024568 0.002527 13 C -0.033714 -0.017404 0.002221 0.000008 -0.025788 -0.009895 14 H -0.000110 -0.000110 0.000000 0.000000 -0.001131 0.000187 15 H 0.002434 0.001586 0.000333 0.000010 0.006117 0.000255 16 H 0.000015 0.000015 0.000000 0.000000 0.000148 0.000120 17 C -0.051486 0.345855 0.005510 -0.042001 -0.039861 0.001505 18 H 0.006780 -0.035309 -0.000131 -0.005887 0.005163 -0.000134 19 C 0.345855 -0.051486 -0.042001 0.005510 0.345614 -0.033520 20 H -0.035309 0.006780 -0.005887 -0.000131 -0.040591 -0.001199 21 O 0.002475 0.000847 -0.000051 0.000003 -0.001634 0.009468 22 O 0.000847 0.002475 0.000003 -0.000051 0.000883 -0.000389 23 H 0.001586 0.002434 0.000010 0.000333 0.000110 -0.000040 7 8 9 10 11 12 1 C -0.004800 -0.033379 0.002125 0.000880 -0.000127 -0.017404 2 C 0.002125 -0.025704 -0.004800 0.005134 -0.000127 -0.033714 3 H 0.000492 -0.000176 -0.000003 0.000019 0.000001 0.000008 4 H -0.000003 0.003486 0.000492 -0.000181 0.000001 0.002221 5 C 0.368587 0.357710 -0.030331 -0.032819 0.000599 -0.024568 6 H -0.035720 -0.032820 0.004164 -0.010006 -0.000484 0.002527 7 H 0.591225 -0.030331 -0.010652 0.004164 0.000016 0.000201 8 C -0.030331 5.086341 0.368587 0.362093 0.000599 -0.025788 9 H -0.010652 0.368587 0.591225 -0.035720 0.000016 0.004507 10 H 0.004164 0.362093 -0.035720 0.587374 -0.000484 -0.009895 11 C 0.000016 0.000599 0.000016 -0.000484 4.642200 -0.057817 12 C 0.000201 -0.025788 0.004507 -0.009895 -0.057817 4.895981 13 C 0.004507 -0.024568 0.000201 0.002527 -0.057817 0.330842 14 H 0.000022 -0.001131 0.000022 0.000187 0.352772 0.002013 15 H -0.000159 0.000110 0.000008 -0.000040 0.005700 -0.036464 16 H -0.000002 0.000148 -0.000002 0.000120 0.373250 0.002832 17 C 0.001614 0.345614 -0.030487 -0.033520 0.001072 0.347086 18 H -0.000145 -0.040591 -0.002395 -0.001199 -0.000361 -0.036973 19 C -0.030486 -0.039861 0.001614 0.001505 0.001072 -0.048201 20 H -0.002395 0.005163 -0.000145 -0.000134 -0.000361 0.005512 21 O 0.000158 0.000883 -0.000019 -0.000389 0.264156 -0.032036 22 O -0.000019 -0.001634 0.000158 0.009468 0.264156 0.227093 23 H 0.000008 0.006117 -0.000159 0.000255 0.005700 0.375330 13 14 15 16 17 18 1 C -0.033714 -0.000110 0.002434 0.000015 -0.051486 0.006780 2 C -0.017404 -0.000110 0.001586 0.000015 0.345855 -0.035309 3 H 0.002221 0.000000 0.000333 0.000000 0.005510 -0.000131 4 H 0.000008 0.000000 0.000010 0.000000 -0.042001 -0.005887 5 C -0.025788 -0.001131 0.006117 0.000148 -0.039861 0.005163 6 H -0.009895 0.000187 0.000255 0.000120 0.001505 -0.000134 7 H 0.004507 0.000022 -0.000159 -0.000002 0.001614 -0.000145 8 C -0.024568 -0.001131 0.000110 0.000148 0.345614 -0.040591 9 H 0.000201 0.000022 0.000008 -0.000002 -0.030487 -0.002395 10 H 0.002527 0.000187 -0.000040 0.000120 -0.033520 -0.001199 11 C -0.057817 0.352772 0.005700 0.373250 0.001072 -0.000361 12 C 0.330842 0.002013 -0.036464 0.002832 0.347086 -0.036973 13 C 4.895981 0.002013 0.375330 0.002832 -0.048201 0.005512 14 H 0.002013 0.701413 -0.000609 -0.073316 0.002680 0.000073 15 H 0.375330 -0.000609 0.615046 0.000247 0.003260 -0.000168 16 H 0.002832 -0.073316 0.000247 0.617510 -0.000426 -0.000002 17 C -0.048201 0.002680 0.003260 -0.000426 5.070677 0.370074 18 H 0.005512 0.000073 -0.000168 -0.000002 0.370074 0.610159 19 C 0.347086 0.002680 -0.063397 -0.000426 0.009587 -0.000012 20 H -0.036973 0.000073 -0.004988 -0.000002 -0.000012 0.000000 21 O 0.227093 -0.053403 -0.042481 -0.033588 -0.001101 -0.000074 22 O -0.032036 -0.053403 0.002695 -0.033588 -0.045189 0.000843 23 H -0.036464 -0.000609 -0.006000 0.000247 -0.063397 -0.004988 19 20 21 22 23 1 C 0.345855 -0.035309 0.002475 0.000847 0.001586 2 C -0.051486 0.006780 0.000847 0.002475 0.002434 3 H -0.042001 -0.005887 -0.000051 0.000003 0.000010 4 H 0.005510 -0.000131 0.000003 -0.000051 0.000333 5 C 0.345614 -0.040591 -0.001634 0.000883 0.000110 6 H -0.033520 -0.001199 0.009468 -0.000389 -0.000040 7 H -0.030486 -0.002395 0.000158 -0.000019 0.000008 8 C -0.039861 0.005163 0.000883 -0.001634 0.006117 9 H 0.001614 -0.000145 -0.000019 0.000158 -0.000159 10 H 0.001505 -0.000134 -0.000389 0.009468 0.000255 11 C 0.001072 -0.000361 0.264156 0.264156 0.005700 12 C -0.048201 0.005512 -0.032036 0.227093 0.375330 13 C 0.347086 -0.036973 0.227093 -0.032036 -0.036464 14 H 0.002680 0.000073 -0.053403 -0.053403 -0.000609 15 H -0.063397 -0.004988 -0.042481 0.002695 -0.006000 16 H -0.000426 -0.000002 -0.033588 -0.033588 0.000247 17 C 0.009587 -0.000012 -0.001101 -0.045189 -0.063397 18 H -0.000012 0.000000 -0.000074 0.000843 -0.004988 19 C 5.070677 0.370074 -0.045189 -0.001101 0.003260 20 H 0.370074 0.610159 0.000843 -0.000074 -0.000168 21 O -0.045189 0.000843 8.257495 -0.048490 0.002695 22 O -0.001101 -0.000074 -0.048490 8.257495 -0.042481 23 H 0.003260 -0.000168 0.002695 -0.042481 0.615046 Mulliken charges: 1 1 C -0.118140 2 C -0.118140 3 H 0.130708 4 H 0.130708 5 C -0.280870 6 H 0.150662 7 H 0.141593 8 C -0.280869 9 H 0.141593 10 H 0.150662 11 C 0.206269 12 C 0.126707 13 C 0.126707 14 H 0.119690 15 H 0.141175 16 H 0.143867 17 C -0.148853 18 H 0.129766 19 C -0.148853 20 H 0.129766 21 O -0.507661 22 O -0.507661 23 H 0.141175 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012568 2 C 0.012568 5 C 0.011386 8 C 0.011386 11 C 0.469825 12 C 0.267882 13 C 0.267882 17 C -0.019087 19 C -0.019087 21 O -0.507661 22 O -0.507661 APT charges: 1 1 C -0.029050 2 C -0.029050 3 H 0.006839 4 H 0.006839 5 C 0.072425 6 H -0.023066 7 H -0.039062 8 C 0.072425 9 H -0.039062 10 H -0.023066 11 C 0.840710 12 C 0.440085 13 C 0.440086 14 H -0.105355 15 H -0.066604 16 H -0.075610 17 C 0.045497 18 H -0.046282 19 C 0.045497 20 H -0.046282 21 O -0.690656 22 O -0.690656 23 H -0.066605 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022210 2 C -0.022210 5 C 0.010297 8 C 0.010298 11 C 0.659745 12 C 0.373481 13 C 0.373481 17 C -0.000785 19 C -0.000785 21 O -0.690656 22 O -0.690656 Electronic spatial extent (au): = 1323.7739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3910 Y= 0.0000 Z= 0.1093 Tot= 1.3953 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4538 YY= -66.6830 ZZ= -63.5012 XY= 0.0000 XZ= 2.2529 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4255 YY= -1.8036 ZZ= 1.3781 XY= 0.0000 XZ= 2.2529 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0663 YYY= 0.0000 ZZZ= -2.8480 XYY= -8.7901 XXY= 0.0000 XXZ= 1.5953 XZZ= 5.9718 YZZ= 0.0000 YYZ= -2.2137 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4529 YYYY= -446.1941 ZZZZ= -383.2658 XXXY= 0.0000 XXXZ= 18.3516 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7356 ZZZY= 0.0000 XXYY= -234.1516 XXZZ= -209.5667 YYZZ= -135.8114 XXYZ= 0.0000 YYXZ= 4.0927 ZZXY= 0.0000 N-N= 6.768680111152D+02 E-N=-2.518929129652D+03 KE= 4.960158648596D+02 Exact polarizability: 96.208 0.000 87.407 6.483 0.000 78.991 Approx polarizability: 131.462 0.000 142.595 10.735 0.000 114.210 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 --- -8.6420 0.0003 0.0010 0.0011 3.3920 5.1654 Low frequencies --- 109.4719 159.9363 236.5419 Diagonal vibrational polarizability: 12.0947506 3.4759336 9.7775043 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 -- 109.4694 159.9346 236.5411 Red. masses -- 5.2688 2.3088 4.1910 Frc consts -- 0.0372 0.0348 0.1382 IR Inten -- 0.0523 7.8518 4.4458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.06 0.01 0.00 0.04 -0.09 0.00 0.06 2 6 0.02 0.08 0.06 0.01 0.00 0.04 -0.09 0.00 0.06 3 1 -0.04 0.14 -0.11 0.00 0.00 0.06 -0.17 0.00 0.21 4 1 0.04 0.14 0.11 0.00 0.00 0.06 -0.17 0.00 0.21 5 6 -0.08 -0.14 -0.05 0.04 0.00 0.00 0.21 0.00 -0.12 6 1 -0.13 -0.25 -0.04 0.03 -0.01 0.01 0.28 -0.01 -0.28 7 1 -0.14 -0.10 -0.11 0.03 0.01 0.00 0.30 0.01 0.02 8 6 0.08 -0.14 0.05 0.04 0.00 0.00 0.21 0.00 -0.12 9 1 0.14 -0.10 0.11 0.03 -0.01 0.00 0.30 -0.01 0.02 10 1 0.13 -0.25 0.04 0.03 0.01 0.01 0.28 0.01 -0.28 11 6 0.00 0.16 0.00 -0.20 0.00 0.19 -0.06 0.00 0.10 12 6 -0.02 -0.03 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 13 6 0.02 -0.03 0.05 0.00 0.00 -0.04 0.00 0.00 -0.07 14 1 0.00 0.42 0.00 -0.66 0.00 0.14 0.03 0.00 0.11 15 1 0.20 -0.09 0.06 -0.02 -0.02 -0.03 0.14 -0.01 -0.07 16 1 0.00 0.06 0.00 -0.10 0.00 0.64 -0.07 0.00 0.02 17 6 0.06 -0.03 0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 18 1 0.12 -0.03 0.16 0.02 0.00 0.01 0.00 0.00 -0.12 19 6 -0.06 -0.03 -0.08 0.02 0.00 0.00 -0.01 0.00 -0.11 20 1 -0.12 -0.03 -0.16 0.02 0.00 0.01 0.00 0.00 -0.12 21 8 -0.06 0.04 0.30 0.04 0.02 -0.10 -0.10 -0.01 0.16 22 8 0.06 0.04 -0.30 0.04 -0.02 -0.10 -0.10 0.01 0.16 23 1 -0.20 -0.09 -0.06 -0.02 0.02 -0.03 0.14 0.01 -0.07 4 5 6 A A A Frequencies -- 250.4286 349.8836 366.9384 Red. masses -- 1.8138 2.4548 4.5021 Frc consts -- 0.0670 0.1771 0.3571 IR Inten -- 0.0727 1.3675 0.0504 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 2 6 0.01 0.03 -0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 3 1 -0.03 0.03 0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 4 1 0.03 0.03 -0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 5 6 0.17 -0.01 -0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 6 1 0.36 0.17 -0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 7 1 0.39 -0.21 0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 8 6 -0.17 -0.01 0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 9 1 -0.39 -0.21 -0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 10 1 -0.36 0.17 0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 11 6 0.00 -0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 12 6 0.01 0.01 0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 13 6 -0.01 0.01 -0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 14 1 0.00 0.03 0.00 0.05 0.00 0.01 0.00 0.04 0.00 15 1 0.02 0.02 -0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 16 1 0.00 -0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 17 6 0.00 0.01 0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 18 1 0.01 0.01 0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 19 6 0.00 0.01 -0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 20 1 -0.01 0.01 -0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 21 8 -0.04 -0.02 0.05 0.07 0.00 0.00 0.21 0.03 -0.08 22 8 0.04 -0.02 -0.05 0.07 0.00 0.00 -0.21 0.03 0.08 23 1 -0.02 0.02 0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 7 8 9 A A A Frequencies -- 397.3104 489.1834 584.4727 Red. masses -- 4.5434 4.1545 4.1203 Frc consts -- 0.4226 0.5857 0.8293 IR Inten -- 0.4109 1.9124 0.3575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 0.21 0.20 0.00 0.08 -0.09 -0.13 -0.18 2 6 0.14 -0.02 -0.21 0.20 0.00 0.08 0.09 -0.13 0.18 3 1 -0.26 0.01 0.41 0.13 0.04 0.16 -0.13 0.04 -0.35 4 1 0.26 0.01 -0.41 0.13 -0.04 0.16 0.13 0.04 0.35 5 6 -0.03 -0.16 0.09 -0.04 0.00 0.01 -0.03 0.09 -0.03 6 1 -0.01 -0.17 0.05 -0.19 -0.02 0.29 0.10 0.10 -0.28 7 1 -0.02 -0.09 0.15 -0.23 0.03 -0.24 0.14 0.10 0.23 8 6 0.03 -0.16 -0.09 -0.04 0.00 0.01 0.03 0.09 0.03 9 1 0.02 -0.09 -0.15 -0.23 -0.03 -0.24 -0.14 0.10 -0.23 10 1 0.01 -0.17 -0.05 -0.19 0.02 0.29 -0.10 0.10 0.28 11 6 0.00 0.04 0.00 -0.13 0.00 -0.06 0.00 0.06 0.00 12 6 0.09 0.09 -0.04 -0.02 0.00 -0.11 0.09 -0.03 0.00 13 6 -0.09 0.09 0.04 -0.02 0.00 -0.11 -0.09 -0.03 0.00 14 1 0.00 0.01 0.00 -0.02 0.00 -0.05 0.00 0.02 0.00 15 1 -0.18 0.07 0.06 -0.03 -0.03 -0.10 -0.10 -0.04 0.00 16 1 0.00 -0.05 0.00 -0.15 0.00 -0.16 0.00 -0.04 0.00 17 6 0.10 -0.04 -0.10 0.17 0.02 0.00 0.19 -0.09 0.02 18 1 0.02 -0.04 0.05 0.22 0.03 0.00 0.09 -0.10 -0.12 19 6 -0.10 -0.04 0.10 0.17 -0.02 0.00 -0.19 -0.09 -0.02 20 1 -0.02 -0.04 -0.05 0.22 -0.03 0.00 -0.09 -0.10 0.12 21 8 -0.08 0.09 -0.04 -0.17 -0.01 0.04 -0.06 0.10 -0.05 22 8 0.08 0.09 0.04 -0.17 0.01 0.04 0.06 0.10 0.05 23 1 0.18 0.07 -0.06 -0.03 0.03 -0.10 0.10 -0.04 0.00 10 11 12 A A A Frequencies -- 621.1392 638.7662 716.8097 Red. masses -- 3.7237 5.9241 1.5326 Frc consts -- 0.8465 1.4242 0.4640 IR Inten -- 0.3765 4.0510 37.2801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.06 0.14 0.14 -0.01 0.07 -0.04 0.00 0.12 2 6 0.16 -0.06 -0.14 0.14 0.01 0.07 -0.04 0.00 0.12 3 1 -0.31 0.02 0.33 -0.03 0.19 0.13 0.30 0.02 -0.59 4 1 0.31 0.02 -0.33 -0.03 -0.19 0.13 0.30 -0.02 -0.59 5 6 -0.01 0.11 -0.14 -0.01 -0.05 -0.22 -0.01 -0.01 -0.05 6 1 -0.07 0.04 -0.08 0.04 0.09 -0.21 -0.05 -0.01 0.04 7 1 -0.07 0.09 -0.24 0.07 0.07 -0.04 -0.06 0.05 -0.09 8 6 0.01 0.11 0.14 -0.01 0.05 -0.22 -0.01 0.01 -0.05 9 1 0.07 0.09 0.24 0.07 -0.07 -0.04 -0.06 -0.05 -0.09 10 1 0.07 0.04 0.08 0.04 -0.09 -0.21 -0.05 0.01 0.04 11 6 0.00 0.05 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 12 6 -0.05 -0.05 0.12 -0.10 0.05 0.21 0.02 0.01 -0.06 13 6 0.05 -0.05 -0.12 -0.10 -0.05 0.21 0.02 -0.01 -0.06 14 1 0.00 0.04 0.00 -0.03 0.00 -0.01 0.04 0.00 0.02 15 1 0.20 0.07 -0.17 -0.10 0.19 0.12 0.05 -0.06 -0.04 16 1 0.00 0.11 0.00 0.00 0.00 0.01 0.02 0.00 0.01 17 6 0.02 -0.03 0.13 -0.03 0.30 -0.01 -0.02 0.03 0.02 18 1 0.02 -0.03 -0.05 -0.10 0.29 -0.04 -0.03 0.03 0.03 19 6 -0.02 -0.03 -0.13 -0.03 -0.30 -0.01 -0.02 -0.03 0.02 20 1 -0.02 -0.03 0.05 -0.10 -0.29 -0.04 -0.03 -0.03 0.03 21 8 0.04 -0.02 0.02 0.02 0.00 -0.03 0.01 0.01 0.01 22 8 -0.04 -0.02 -0.02 0.02 0.00 -0.03 0.01 -0.01 0.01 23 1 -0.20 0.07 0.17 -0.10 -0.19 0.12 0.05 0.06 -0.04 13 14 15 A A A Frequencies -- 743.6793 793.6369 797.0927 Red. masses -- 9.8880 5.1406 3.9075 Frc consts -- 3.2220 1.9077 1.4627 IR Inten -- 0.2096 5.0970 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.11 -0.10 -0.05 0.03 -0.01 -0.03 2 6 0.03 0.00 0.00 0.11 -0.10 0.05 0.03 0.01 -0.03 3 1 0.02 -0.01 0.04 -0.15 -0.03 -0.06 -0.16 0.15 0.10 4 1 0.02 0.01 0.04 0.15 -0.03 0.06 -0.16 -0.15 0.10 5 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 -0.03 -0.08 0.16 6 1 -0.01 0.02 -0.01 0.07 -0.07 -0.31 0.07 0.02 0.06 7 1 -0.02 0.00 -0.07 0.09 -0.05 0.19 0.08 -0.13 0.28 8 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 -0.03 0.08 0.16 9 1 -0.02 0.00 -0.07 -0.09 -0.05 -0.19 0.08 0.13 0.28 10 1 -0.01 -0.02 -0.01 -0.07 -0.07 0.31 0.07 -0.02 0.06 11 6 0.18 0.00 0.16 0.00 -0.04 0.00 0.05 0.00 0.04 12 6 -0.12 -0.17 0.00 -0.02 0.20 -0.15 0.03 0.11 -0.18 13 6 -0.12 0.17 0.00 0.02 0.20 0.15 0.03 -0.11 -0.18 14 1 0.44 0.00 0.23 0.00 0.03 0.00 0.12 0.00 0.05 15 1 -0.03 0.05 0.05 0.00 0.16 0.18 0.17 -0.25 -0.13 16 1 0.16 0.00 -0.02 0.00 0.27 0.00 0.04 0.00 0.00 17 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 -0.08 0.20 -0.02 18 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 -0.20 0.20 -0.04 19 6 0.04 0.04 -0.01 -0.08 0.11 0.01 -0.08 -0.20 -0.02 20 1 0.16 0.04 -0.07 0.22 0.11 -0.06 -0.20 -0.20 -0.04 21 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 0.02 0.06 0.03 22 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 0.02 -0.06 0.03 23 1 -0.03 -0.05 0.05 0.00 0.16 -0.18 0.17 0.25 -0.13 16 17 18 A A A Frequencies -- 832.8856 835.1779 870.1635 Red. masses -- 1.5246 2.6299 2.1880 Frc consts -- 0.6231 1.0808 0.9761 IR Inten -- 7.4341 4.5481 7.1011 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.04 -0.06 0.03 -0.04 0.03 0.00 -0.03 2 6 0.06 -0.01 0.04 0.06 0.03 0.04 0.03 0.00 -0.03 3 1 0.07 0.01 0.02 -0.14 0.20 -0.13 -0.07 -0.01 0.19 4 1 0.07 -0.01 0.02 0.14 0.20 0.13 -0.07 0.01 0.19 5 6 -0.10 0.05 -0.04 0.02 0.01 0.18 0.03 0.13 -0.08 6 1 0.19 0.34 -0.34 0.01 0.16 0.32 -0.11 -0.03 0.04 7 1 0.23 -0.28 0.22 -0.01 0.16 0.23 -0.10 0.31 -0.15 8 6 -0.10 -0.05 -0.04 -0.02 0.01 -0.18 0.03 -0.13 -0.08 9 1 0.23 0.28 0.22 0.01 0.16 -0.23 -0.10 -0.31 -0.15 10 1 0.19 -0.34 -0.34 -0.01 0.16 -0.32 -0.11 0.03 0.04 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.02 12 6 0.02 0.00 -0.03 -0.06 0.06 0.09 -0.02 0.10 -0.05 13 6 0.02 0.00 -0.03 0.06 0.06 -0.09 -0.02 -0.10 -0.05 14 1 0.00 0.00 0.00 0.00 0.01 0.00 0.07 0.00 0.03 15 1 -0.01 -0.08 0.00 0.15 0.24 -0.17 -0.01 -0.28 0.02 16 1 0.00 0.00 0.01 0.00 0.10 0.00 0.02 0.00 0.00 17 6 -0.02 -0.05 0.02 0.00 -0.11 0.03 -0.04 -0.03 0.10 18 1 0.00 -0.05 0.07 -0.03 -0.11 0.14 -0.19 -0.02 0.38 19 6 -0.02 0.05 0.02 0.00 -0.11 -0.03 -0.04 0.03 0.10 20 1 0.00 0.05 0.07 0.03 -0.11 -0.14 -0.19 0.02 0.38 21 8 -0.01 0.00 0.00 0.03 -0.04 0.03 0.02 0.02 0.01 22 8 -0.01 0.00 0.00 -0.03 -0.04 -0.03 0.02 -0.02 0.01 23 1 -0.01 0.08 0.00 -0.15 0.24 0.17 -0.01 0.28 0.02 19 20 21 A A A Frequencies -- 952.3322 963.0662 964.0698 Red. masses -- 2.2670 2.4475 1.4014 Frc consts -- 1.2114 1.3375 0.7674 IR Inten -- 15.6027 0.2317 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.08 0.14 0.04 0.07 0.09 0.00 -0.07 2 6 -0.07 -0.02 -0.08 0.14 -0.04 0.07 -0.09 0.00 0.07 3 1 0.35 -0.21 -0.19 0.14 0.05 0.10 -0.20 -0.08 0.62 4 1 -0.35 -0.21 0.19 0.14 -0.05 0.10 0.20 -0.08 -0.62 5 6 -0.05 -0.01 0.02 0.01 -0.08 0.01 -0.04 0.01 0.02 6 1 0.03 -0.06 -0.18 -0.06 -0.37 -0.10 0.03 0.01 -0.12 7 1 0.04 0.00 0.17 -0.08 0.07 -0.04 0.05 0.02 0.15 8 6 0.05 -0.01 -0.02 0.01 0.08 0.01 0.04 0.01 -0.02 9 1 -0.04 0.00 -0.17 -0.08 -0.07 -0.04 -0.05 0.02 -0.15 10 1 -0.03 -0.06 0.18 -0.06 0.37 -0.10 -0.03 0.01 0.12 11 6 0.00 0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 12 6 0.01 0.00 0.12 -0.02 -0.01 -0.01 -0.02 0.01 0.02 13 6 -0.01 0.00 -0.12 -0.02 0.01 -0.01 0.02 0.01 -0.02 14 1 0.00 0.08 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 15 1 -0.07 0.18 -0.19 -0.02 -0.02 0.01 0.04 0.05 -0.03 16 1 0.00 0.27 0.00 0.04 0.00 0.03 0.00 0.00 0.00 17 6 0.08 0.05 -0.02 -0.13 -0.11 -0.05 0.03 -0.01 0.01 18 1 0.24 0.05 -0.02 -0.41 -0.12 -0.24 0.10 0.00 0.04 19 6 -0.08 0.05 0.02 -0.13 0.11 -0.05 -0.03 -0.01 -0.01 20 1 -0.24 0.05 0.02 -0.41 0.12 -0.24 -0.10 0.00 -0.04 21 8 -0.01 -0.07 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 22 8 0.01 -0.07 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 23 1 0.07 0.18 0.19 -0.02 0.02 0.01 -0.04 0.05 0.03 22 23 24 A A A Frequencies -- 987.3195 999.6545 1025.0892 Red. masses -- 2.7186 4.8969 4.5525 Frc consts -- 1.5614 2.8832 2.8186 IR Inten -- 37.2126 15.9555 10.8494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.11 0.02 -0.01 -0.02 0.09 0.09 0.05 2 6 0.06 -0.02 0.11 0.02 0.01 -0.02 -0.09 0.09 -0.05 3 1 -0.29 0.11 0.16 -0.04 0.04 0.02 0.07 0.13 0.05 4 1 0.29 0.11 -0.16 -0.04 -0.04 0.02 -0.07 0.13 -0.05 5 6 0.07 -0.04 0.02 0.00 0.01 0.00 0.00 0.07 -0.12 6 1 -0.04 -0.06 0.21 0.01 0.07 0.01 -0.02 0.13 -0.04 7 1 -0.08 -0.07 -0.23 0.00 -0.06 -0.03 0.01 0.10 -0.08 8 6 -0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 0.07 0.12 9 1 0.08 -0.07 0.23 0.00 0.06 -0.03 -0.01 0.10 0.08 10 1 0.04 -0.06 -0.21 0.01 -0.07 0.01 0.02 0.13 0.04 11 6 0.00 0.21 0.00 0.25 0.00 0.21 0.00 0.14 0.00 12 6 0.09 -0.05 0.05 -0.25 -0.10 -0.12 0.14 0.08 -0.11 13 6 -0.09 -0.05 -0.05 -0.25 0.10 -0.12 -0.14 0.08 0.11 14 1 0.00 0.13 0.00 0.21 0.00 0.20 0.00 0.13 0.00 15 1 -0.27 -0.01 -0.06 -0.33 0.06 -0.10 -0.30 0.20 0.07 16 1 0.00 0.30 0.00 0.26 0.00 0.25 0.00 0.31 0.00 17 6 -0.05 0.08 -0.04 0.03 0.01 0.01 -0.04 -0.25 0.01 18 1 -0.20 0.08 -0.12 0.29 0.02 -0.03 -0.11 -0.25 0.14 19 6 0.05 0.08 0.04 0.03 -0.01 0.01 0.04 -0.25 -0.01 20 1 0.20 0.08 0.12 0.29 -0.02 -0.03 0.11 -0.25 -0.14 21 8 -0.03 -0.08 -0.02 0.05 -0.15 0.01 0.01 -0.09 -0.01 22 8 0.03 -0.08 0.02 0.05 0.15 0.01 -0.01 -0.09 0.01 23 1 0.27 -0.01 0.06 -0.33 -0.06 -0.10 0.30 0.20 -0.07 25 26 27 A A A Frequencies -- 1029.7340 1052.0745 1066.8201 Red. masses -- 2.4707 2.1511 3.1611 Frc consts -- 1.5435 1.4028 2.1197 IR Inten -- 8.2479 1.1050 11.1849 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.03 0.00 -0.04 0.03 0.04 -0.02 -0.02 2 6 0.04 -0.01 0.03 0.00 -0.04 -0.03 -0.04 -0.02 0.02 3 1 -0.06 0.20 -0.06 0.10 -0.18 0.05 0.10 -0.17 0.11 4 1 -0.06 -0.20 -0.06 -0.10 -0.18 -0.05 -0.10 -0.17 -0.11 5 6 0.01 0.18 0.06 0.02 0.02 0.07 0.12 0.00 -0.01 6 1 -0.03 0.15 0.10 0.02 0.11 0.14 -0.07 -0.08 0.30 7 1 -0.01 0.36 0.14 -0.01 0.12 0.09 -0.12 0.06 -0.33 8 6 0.01 -0.18 0.06 -0.02 0.02 -0.07 -0.12 0.00 0.01 9 1 -0.01 -0.36 0.14 0.01 0.12 -0.09 0.12 0.06 0.33 10 1 -0.03 -0.15 0.10 -0.02 0.11 -0.14 0.07 -0.08 -0.30 11 6 0.01 0.00 0.00 0.00 0.05 0.00 0.00 -0.15 0.00 12 6 0.05 -0.10 -0.01 0.06 -0.05 -0.07 0.16 0.04 0.07 13 6 0.05 0.10 -0.01 -0.06 -0.05 0.07 -0.16 0.04 -0.07 14 1 -0.04 0.00 -0.01 0.00 0.07 0.00 0.00 0.11 0.00 15 1 0.12 0.41 -0.13 -0.09 -0.17 0.12 0.02 0.05 -0.06 16 1 0.02 0.00 0.04 0.00 -0.01 0.00 0.00 0.07 0.00 17 6 -0.08 0.05 -0.07 0.01 0.05 0.17 0.10 0.00 -0.02 18 1 -0.05 0.04 0.00 0.02 0.06 0.54 0.35 0.01 0.00 19 6 -0.08 -0.05 -0.07 -0.01 0.05 -0.17 -0.10 0.00 0.02 20 1 -0.05 -0.04 0.00 -0.02 0.06 -0.54 -0.35 0.01 0.00 21 8 -0.02 -0.02 -0.01 0.00 -0.01 -0.02 0.11 0.04 0.07 22 8 -0.02 0.02 -0.01 0.00 -0.01 0.02 -0.11 0.04 -0.07 23 1 0.12 -0.41 -0.13 0.09 -0.17 -0.12 -0.02 0.05 0.06 28 29 30 A A A Frequencies -- 1092.1466 1117.6312 1138.0472 Red. masses -- 2.8690 2.7985 2.1718 Frc consts -- 2.0162 2.0595 1.6573 IR Inten -- 23.6955 12.4219 130.4344 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.00 0.03 0.01 -0.02 -0.01 -0.01 2 6 0.01 0.01 -0.03 0.00 0.03 -0.01 -0.02 0.01 -0.01 3 1 -0.18 0.17 0.06 -0.03 0.08 -0.01 0.13 -0.27 0.08 4 1 -0.18 -0.17 0.06 0.03 0.08 0.01 0.13 0.27 0.08 5 6 -0.02 -0.10 -0.07 -0.12 0.00 0.02 0.00 -0.02 -0.01 6 1 -0.04 -0.34 -0.21 0.07 0.09 -0.27 0.01 0.06 0.06 7 1 -0.02 0.10 0.08 0.10 -0.12 0.27 0.02 -0.14 -0.07 8 6 -0.02 0.10 -0.07 0.12 0.00 -0.02 0.00 0.02 -0.01 9 1 -0.02 -0.10 0.08 -0.10 -0.12 -0.27 0.02 0.14 -0.07 10 1 -0.04 0.34 -0.21 -0.07 0.09 0.27 0.01 -0.06 0.06 11 6 0.02 0.00 -0.01 0.00 -0.10 0.00 0.07 0.00 0.19 12 6 0.11 -0.13 -0.06 0.15 -0.04 0.12 0.08 0.04 0.02 13 6 0.11 0.13 -0.06 -0.15 -0.04 -0.12 0.08 -0.04 0.02 14 1 -0.10 0.00 -0.03 0.00 0.11 0.00 0.40 0.00 0.21 15 1 0.00 0.18 -0.08 -0.13 -0.22 -0.05 0.02 0.27 -0.11 16 1 0.03 0.00 0.07 0.00 0.05 0.00 -0.04 0.00 -0.24 17 6 -0.06 0.03 0.16 -0.09 0.01 0.01 0.02 0.01 0.01 18 1 0.26 0.04 0.24 -0.40 0.00 0.04 -0.29 0.01 0.15 19 6 -0.06 -0.03 0.16 0.09 0.01 -0.01 0.02 -0.01 0.01 20 1 0.26 -0.04 0.24 0.40 0.00 -0.04 -0.29 -0.01 0.15 21 8 -0.04 -0.02 0.00 0.07 0.04 0.05 -0.09 -0.03 -0.09 22 8 -0.04 0.02 0.00 -0.07 0.04 -0.05 -0.09 0.03 -0.09 23 1 0.00 -0.18 -0.08 0.13 -0.22 0.05 0.02 -0.27 -0.11 31 32 33 A A A Frequencies -- 1154.9733 1169.3271 1191.1232 Red. masses -- 1.2940 1.0813 2.0108 Frc consts -- 1.0171 0.8711 1.6809 IR Inten -- 26.4770 8.2177 112.3267 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 2 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 3 1 -0.22 0.43 -0.14 0.16 -0.30 0.08 -0.05 0.10 -0.04 4 1 -0.22 -0.43 -0.14 0.16 0.30 0.08 -0.05 -0.10 -0.04 5 6 0.00 0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 6 1 -0.01 -0.11 -0.08 -0.01 0.01 -0.02 0.00 0.04 0.03 7 1 0.00 0.06 0.04 0.01 0.34 0.25 0.01 0.05 0.04 8 6 0.00 -0.01 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 9 1 0.00 -0.06 0.04 0.01 -0.34 0.25 0.01 -0.05 0.04 10 1 -0.01 0.11 -0.08 -0.01 -0.01 -0.02 0.00 -0.04 0.03 11 6 -0.02 0.00 0.09 -0.01 0.00 0.03 0.21 0.00 -0.04 12 6 0.02 0.04 0.03 0.02 -0.01 0.00 0.05 0.05 0.04 13 6 0.02 -0.04 0.03 0.02 0.01 0.00 0.05 -0.05 0.04 14 1 0.29 0.00 0.12 0.09 0.00 0.04 -0.49 0.00 -0.13 15 1 -0.04 -0.23 0.11 -0.06 -0.23 0.10 -0.07 -0.18 0.08 16 1 -0.11 0.00 -0.26 -0.04 0.00 -0.09 0.37 0.00 0.62 17 6 0.01 -0.02 -0.03 -0.01 0.02 0.02 0.02 -0.01 -0.02 18 1 0.24 -0.02 -0.02 0.15 0.02 -0.32 0.00 -0.01 -0.09 19 6 0.01 0.02 -0.03 -0.01 -0.02 0.02 0.02 0.01 -0.02 20 1 0.24 0.02 -0.02 0.15 -0.02 -0.32 0.00 0.01 -0.09 21 8 -0.02 -0.01 -0.04 -0.01 -0.01 -0.01 -0.11 0.00 -0.02 22 8 -0.02 0.01 -0.04 -0.01 0.01 -0.01 -0.11 0.00 -0.02 23 1 -0.04 0.23 0.11 -0.06 0.23 0.10 -0.07 0.18 0.08 34 35 36 A A A Frequencies -- 1208.3359 1219.0062 1268.7559 Red. masses -- 1.2829 1.0611 1.1828 Frc consts -- 1.1037 0.9290 1.1218 IR Inten -- 3.2027 0.0083 0.1969 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.02 0.01 0.01 2 6 0.00 -0.04 -0.02 0.00 0.00 0.00 -0.02 0.01 -0.01 3 1 -0.13 0.21 -0.02 0.00 0.00 0.00 0.02 0.02 0.01 4 1 -0.13 -0.21 -0.02 0.00 0.00 0.00 -0.02 0.02 -0.01 5 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.07 0.00 -0.01 6 1 0.02 0.40 0.34 0.00 0.00 -0.01 -0.04 -0.40 -0.13 7 1 0.01 -0.02 -0.05 -0.01 -0.01 -0.01 -0.04 0.39 0.10 8 6 0.03 0.03 -0.04 0.00 0.00 0.00 -0.07 0.00 0.01 9 1 0.01 0.02 -0.05 0.01 -0.01 0.01 0.04 0.39 -0.10 10 1 0.02 -0.40 0.34 0.00 0.00 0.01 0.04 -0.40 0.13 11 6 -0.02 0.00 0.01 0.00 0.03 0.00 0.00 0.01 0.00 12 6 0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 0.03 13 6 0.02 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 -0.03 14 1 0.05 0.00 0.02 0.00 0.69 0.00 0.00 0.01 0.00 15 1 -0.06 -0.05 0.02 0.02 0.07 -0.03 0.05 -0.15 0.03 16 1 -0.03 0.00 -0.05 0.00 -0.71 0.00 0.00 -0.03 0.00 17 6 -0.01 -0.02 0.07 0.00 0.00 0.00 0.04 -0.01 -0.01 18 1 -0.20 -0.03 -0.31 0.00 0.00 -0.04 -0.34 -0.01 0.06 19 6 -0.01 0.02 0.07 0.00 0.00 0.00 -0.04 -0.01 0.01 20 1 -0.20 0.03 -0.31 0.00 0.00 0.04 0.34 -0.01 -0.06 21 8 0.00 -0.01 0.00 0.02 -0.02 -0.02 0.00 0.00 0.00 22 8 0.00 0.01 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 23 1 -0.06 0.05 0.02 -0.02 0.07 0.03 -0.05 -0.15 -0.03 37 38 39 A A A Frequencies -- 1289.1523 1303.3115 1326.1923 Red. masses -- 1.4868 1.6369 1.2616 Frc consts -- 1.4558 1.6382 1.3073 IR Inten -- 3.0340 0.6018 0.2718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.00 -0.01 -0.02 -0.01 0.02 0.03 0.00 2 6 -0.03 -0.03 0.00 0.01 -0.02 0.01 -0.02 0.03 0.00 3 1 -0.08 0.14 -0.07 -0.04 0.04 -0.02 0.11 -0.13 0.05 4 1 -0.08 -0.14 -0.07 0.04 0.04 0.02 -0.11 -0.13 -0.05 5 6 -0.04 -0.02 -0.01 -0.01 -0.02 -0.09 -0.01 -0.01 0.01 6 1 0.00 -0.10 -0.15 -0.02 0.28 0.17 0.01 0.22 0.15 7 1 0.03 0.30 0.31 0.03 0.09 0.05 0.00 -0.21 -0.11 8 6 -0.04 0.02 -0.01 0.01 -0.02 0.09 0.01 -0.01 -0.01 9 1 0.03 -0.30 0.31 -0.03 0.09 -0.05 0.00 -0.21 0.11 10 1 0.00 0.10 -0.15 0.02 0.28 -0.17 -0.01 0.22 -0.15 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 6 -0.02 0.06 -0.02 -0.05 0.02 0.06 0.01 0.03 0.02 13 6 -0.02 -0.06 -0.02 0.05 0.02 -0.06 -0.01 0.03 -0.02 14 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.10 0.00 15 1 -0.19 0.29 -0.16 -0.11 -0.23 0.04 0.33 -0.27 0.10 16 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 17 6 0.11 -0.02 0.02 0.02 0.00 -0.11 0.08 -0.01 0.01 18 1 -0.27 -0.03 -0.08 0.04 0.02 0.53 -0.33 -0.02 -0.14 19 6 0.11 0.02 0.02 -0.02 0.00 0.11 -0.08 -0.01 -0.01 20 1 -0.27 0.03 -0.08 -0.04 0.02 -0.53 0.33 -0.02 0.14 21 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 22 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 23 1 -0.19 -0.29 -0.16 0.11 -0.23 -0.04 -0.33 -0.27 -0.10 40 41 42 A A A Frequencies -- 1338.1140 1348.2296 1372.7473 Red. masses -- 1.3025 1.3190 1.6604 Frc consts -- 1.3741 1.4126 1.8435 IR Inten -- 0.7019 0.0024 0.3832 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 -0.03 0.02 -0.01 0.02 -0.01 0.01 2 6 0.02 0.04 0.01 0.03 0.02 0.01 0.02 0.01 0.01 3 1 0.13 -0.22 0.07 0.07 -0.15 0.04 0.03 -0.03 0.03 4 1 -0.13 -0.22 -0.07 -0.07 -0.15 -0.04 0.03 0.03 0.03 5 6 0.00 -0.02 -0.03 0.00 -0.07 -0.06 0.01 -0.05 -0.02 6 1 -0.01 0.15 0.12 0.00 0.18 0.17 0.01 0.18 0.19 7 1 0.02 0.05 0.05 0.03 0.37 0.29 0.00 0.08 0.06 8 6 0.00 -0.02 0.03 0.00 -0.07 0.06 0.01 0.05 -0.02 9 1 -0.02 0.05 -0.05 -0.03 0.37 -0.29 0.00 -0.08 0.06 10 1 0.01 0.15 -0.12 0.00 0.18 -0.17 0.01 -0.18 0.19 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 12 6 -0.01 -0.07 -0.03 0.01 0.03 0.01 0.00 0.12 0.00 13 6 0.01 -0.07 0.03 -0.01 0.03 -0.01 0.00 -0.12 0.00 14 1 0.00 -0.18 0.00 0.00 0.07 0.00 0.01 0.00 0.00 15 1 -0.13 0.43 -0.17 -0.07 -0.14 0.06 -0.06 0.34 -0.20 16 1 0.00 -0.13 0.00 0.00 0.04 0.00 0.02 0.00 0.04 17 6 0.05 0.01 -0.01 -0.04 0.01 0.05 -0.09 -0.05 -0.01 18 1 -0.34 0.00 0.04 0.13 0.00 -0.35 0.48 -0.04 0.00 19 6 -0.05 0.01 0.01 0.04 0.01 -0.05 -0.09 0.05 -0.01 20 1 0.34 0.00 -0.04 -0.13 0.00 0.35 0.48 0.04 0.00 21 8 0.02 0.02 0.02 0.00 -0.01 0.00 0.01 0.02 0.01 22 8 -0.02 0.02 -0.02 0.00 -0.01 0.00 0.01 -0.02 0.01 23 1 0.13 0.43 0.17 0.07 -0.14 -0.06 -0.06 -0.34 -0.20 43 44 45 A A A Frequencies -- 1379.7609 1394.6477 1397.2938 Red. masses -- 1.2490 1.4825 1.3176 Frc consts -- 1.4009 1.6990 1.5156 IR Inten -- 8.3382 0.2794 1.3893 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.07 0.03 -0.04 -0.01 0.01 -0.01 2 6 0.00 -0.01 0.00 0.07 0.03 0.04 -0.01 -0.01 -0.01 3 1 0.00 0.02 0.00 0.09 -0.25 0.05 -0.02 0.02 0.00 4 1 0.00 -0.02 0.00 -0.09 -0.25 -0.05 -0.02 -0.02 0.00 5 6 -0.01 -0.06 -0.02 -0.01 0.01 -0.01 0.00 0.06 0.01 6 1 0.01 0.13 0.10 -0.01 -0.10 -0.10 0.01 -0.14 -0.19 7 1 0.02 0.20 0.21 0.02 0.08 0.07 -0.03 -0.11 -0.15 8 6 -0.01 0.06 -0.02 0.01 0.01 0.01 0.00 -0.06 0.01 9 1 0.02 -0.20 0.21 -0.02 0.08 -0.07 -0.03 0.11 -0.15 10 1 0.01 -0.13 0.10 0.01 -0.10 0.10 0.01 0.14 -0.19 11 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 12 6 -0.06 -0.02 0.01 0.06 -0.02 -0.02 -0.03 0.04 0.00 13 6 -0.06 0.02 0.01 -0.06 -0.02 0.02 -0.03 -0.04 0.00 14 1 0.00 0.00 0.00 0.00 0.18 0.00 0.01 0.00 0.00 15 1 0.57 -0.06 0.04 0.52 0.13 -0.05 0.42 0.14 -0.08 16 1 0.02 0.00 0.03 0.00 0.21 0.00 0.02 0.00 0.03 17 6 0.02 -0.03 -0.02 -0.07 0.00 -0.06 0.01 0.00 0.08 18 1 -0.02 -0.03 0.21 0.12 0.00 0.19 0.08 0.00 -0.43 19 6 0.02 0.03 -0.02 0.07 0.00 0.06 0.01 0.00 0.08 20 1 -0.02 0.03 0.21 -0.12 0.00 -0.19 0.08 0.00 -0.43 21 8 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 22 8 -0.01 0.02 -0.02 0.02 -0.01 0.03 -0.01 0.00 -0.01 23 1 0.57 0.06 0.04 -0.52 0.13 0.05 0.42 -0.14 -0.08 46 47 48 A A A Frequencies -- 1410.6878 1457.6460 1523.2532 Red. masses -- 1.5028 1.2771 1.0745 Frc consts -- 1.7620 1.5988 1.4689 IR Inten -- 0.5821 9.1876 1.1250 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.04 0.01 0.00 0.01 0.00 0.00 0.00 2 6 -0.08 -0.06 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 3 1 -0.20 0.43 -0.11 -0.01 0.02 0.00 0.01 -0.01 0.00 4 1 0.20 0.43 0.11 0.01 0.02 0.00 -0.01 -0.01 0.00 5 6 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 6 1 0.01 0.16 0.11 0.00 -0.01 0.00 0.29 0.27 -0.32 7 1 0.01 0.16 0.11 0.00 -0.01 -0.01 -0.32 0.24 -0.28 8 6 0.00 -0.04 0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 9 1 -0.01 0.16 -0.11 0.00 -0.01 0.01 0.32 0.24 0.28 10 1 -0.01 0.16 -0.11 0.00 -0.01 0.00 -0.29 0.27 0.32 11 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 12 6 0.05 -0.04 -0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 13 6 -0.05 -0.04 0.03 0.05 -0.02 0.01 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 0.71 0.00 0.00 -0.01 0.00 15 1 0.34 0.20 -0.07 -0.18 0.08 -0.03 -0.01 0.00 0.00 16 1 0.00 0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 17 6 0.02 0.05 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 18 1 -0.05 0.05 -0.02 -0.05 0.00 0.00 0.00 -0.01 0.01 19 6 -0.02 0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 20 1 0.05 0.05 0.02 0.05 0.00 0.00 0.00 -0.01 -0.01 21 8 0.00 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 23 1 -0.34 0.20 0.07 0.18 0.08 0.03 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1541.0159 1589.9711 1688.4303 Red. masses -- 1.0980 1.0941 5.7199 Frc consts -- 1.5362 1.6296 9.6073 IR Inten -- 6.4691 4.8710 1.0694 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.46 -0.02 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 -0.02 3 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 0.19 4 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 0.19 5 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 0.01 0.01 6 1 -0.29 -0.26 0.31 -0.05 -0.05 0.04 0.04 0.01 -0.06 7 1 0.32 -0.24 0.27 0.05 -0.04 0.05 -0.04 0.00 -0.05 8 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 9 1 0.32 0.24 0.27 0.05 0.04 0.05 -0.04 0.00 -0.05 10 1 -0.29 0.26 0.31 -0.05 0.05 0.04 0.04 -0.01 -0.06 11 6 0.01 0.00 0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 13 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 14 1 -0.11 0.00 -0.02 0.70 0.00 0.07 0.00 0.00 0.00 15 1 0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.03 0.00 16 1 -0.02 0.00 -0.11 0.13 0.00 0.67 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 18 1 0.01 0.00 -0.03 0.00 0.00 0.00 0.25 0.07 0.13 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 20 1 0.01 0.00 -0.03 0.00 0.00 0.00 0.25 -0.07 0.13 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 1 0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 0.03 0.00 52 53 54 A A A Frequencies -- 2984.6089 3066.1604 3070.1909 Red. masses -- 1.0697 1.0607 1.0961 Frc consts -- 5.6141 5.8756 6.0873 IR Inten -- 101.5158 16.4209 88.7219 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 6 1 -0.01 0.00 -0.01 0.40 -0.16 0.19 -0.01 0.00 0.00 7 1 0.00 0.00 0.00 -0.40 -0.17 0.26 0.03 0.01 -0.02 8 6 0.00 0.00 0.00 0.00 0.03 0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.40 -0.17 -0.26 0.03 -0.01 -0.02 10 1 -0.01 0.00 -0.01 -0.40 -0.16 -0.19 -0.01 0.00 0.00 11 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 0.04 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 14 1 -0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 -0.17 15 1 0.00 0.01 0.01 0.00 -0.03 -0.07 0.00 0.05 0.11 16 1 0.19 0.00 -0.07 0.00 0.00 0.00 0.93 0.00 -0.24 17 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 0.02 0.00 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.01 0.00 -0.03 0.07 0.00 -0.05 0.11 55 56 57 A A A Frequencies -- 3073.3814 3075.8429 3086.9620 Red. masses -- 1.0872 1.0626 1.0869 Frc consts -- 6.0508 5.9229 6.1025 IR Inten -- 1.6998 33.7361 75.5646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 0.00 0.00 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.01 6 1 0.06 -0.02 0.03 -0.40 0.16 -0.18 0.07 -0.03 0.04 7 1 -0.06 -0.03 0.04 0.38 0.16 -0.24 -0.09 -0.04 0.06 8 6 0.00 0.00 0.01 0.00 0.03 0.04 0.00 -0.01 -0.01 9 1 0.06 -0.03 -0.04 0.38 -0.16 -0.24 -0.09 0.04 0.06 10 1 -0.06 -0.02 -0.03 -0.40 -0.16 -0.18 0.07 0.03 0.04 11 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 13 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 15 1 0.01 0.26 0.64 0.00 0.02 0.04 0.01 0.23 0.57 16 1 0.00 0.00 0.00 -0.06 0.00 0.02 -0.15 0.00 0.04 17 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 18 1 0.00 -0.13 0.00 0.00 0.21 0.00 0.00 0.29 -0.01 19 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 20 1 0.00 -0.13 0.00 0.00 -0.21 0.00 0.00 -0.29 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.26 -0.64 0.00 -0.02 0.04 0.01 -0.23 0.57 58 59 60 A A A Frequencies -- 3095.4701 3099.2860 3100.0447 Red. masses -- 1.0860 1.1066 1.0877 Frc consts -- 6.1308 6.2629 6.1588 IR Inten -- 81.5800 0.1279 5.8363 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 0.03 0.01 4 1 0.04 -0.03 0.02 0.00 0.00 0.00 0.03 -0.03 0.01 5 6 0.00 0.00 0.01 0.07 0.00 0.00 0.00 0.01 -0.01 6 1 -0.07 0.03 -0.04 -0.43 0.18 -0.22 0.11 -0.04 0.05 7 1 0.05 0.02 -0.03 -0.37 -0.17 0.25 -0.09 -0.04 0.06 8 6 0.00 0.00 -0.01 -0.07 0.00 0.00 0.00 -0.01 -0.01 9 1 -0.05 0.02 0.03 0.37 -0.17 -0.25 -0.09 0.04 0.06 10 1 0.07 0.03 0.04 0.43 0.18 0.22 0.11 0.04 0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 13 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.05 0.13 0.00 0.00 0.00 0.00 -0.12 -0.29 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 17 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 18 1 -0.02 0.68 -0.01 0.00 -0.02 0.00 -0.02 0.60 -0.01 19 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 20 1 0.02 0.68 0.01 0.00 -0.02 0.00 -0.02 -0.60 -0.01 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 0.12 -0.29 61 62 63 A A A Frequencies -- 3118.7011 3183.4730 3205.7444 Red. masses -- 1.1058 1.0857 1.1016 Frc consts -- 6.3368 6.4825 6.6703 IR Inten -- 41.3592 8.3456 31.6198 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.05 -0.04 -0.02 2 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.05 0.04 -0.02 3 1 0.00 0.00 0.00 0.52 0.39 0.26 0.52 0.40 0.26 4 1 0.00 0.00 0.00 -0.52 0.39 -0.26 0.52 -0.40 0.26 5 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.42 -0.18 0.21 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.38 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.38 -0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.42 0.18 0.21 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 16 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 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 -- 897.321071528.028121667.54671 X 0.99994 0.00000 0.01113 Y 0.00000 1.00000 0.00000 Z -0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.05668 0.05194 Rotational constants (GHZ): 2.01125 1.18109 1.08227 Zero-point vibrational energy 525838.5 (Joules/Mol) 125.67843 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.50 230.11 340.33 360.31 503.40 (Kelvin) 527.94 571.64 703.82 840.92 893.68 919.04 1031.33 1069.99 1141.87 1146.84 1198.34 1201.63 1251.97 1370.19 1385.64 1387.08 1420.53 1438.28 1474.87 1481.56 1513.70 1534.91 1571.35 1608.02 1637.39 1661.75 1682.40 1713.76 1738.52 1753.88 1825.45 1854.80 1875.17 1908.09 1925.25 1939.80 1975.07 1985.17 2006.58 2010.39 2029.66 2097.22 2191.62 2217.18 2287.61 2429.27 4294.18 4411.52 4417.31 4421.90 4425.45 4441.44 4453.69 4459.18 4460.27 4487.11 4580.30 4612.35 Zero-point correction= 0.200281 (Hartree/Particle) Thermal correction to Energy= 0.208326 Thermal correction to Enthalpy= 0.209270 Thermal correction to Gibbs Free Energy= 0.167562 Sum of electronic and zero-point Energies= -500.384599 Sum of electronic and thermal Energies= -500.376554 Sum of electronic and thermal Enthalpies= -500.375610 Sum of electronic and thermal Free Energies= -500.417318 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.759 87.781 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.949 27.797 17.598 Vibration 1 0.606 1.942 3.278 Vibration 2 0.622 1.891 2.551 Vibration 3 0.655 1.785 1.829 Vibration 4 0.663 1.762 1.728 Vibration 5 0.727 1.575 1.167 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.845030D-77 -77.073128 -177.467435 Total V=0 0.112122D+16 15.049689 34.653190 Vib (Bot) 0.211772D-90 -90.674132 -208.784905 Vib (Bot) 1 0.187116D+01 0.272111 0.626559 Vib (Bot) 2 0.126408D+01 0.101774 0.234342 Vib (Bot) 3 0.830249D+00 -0.080792 -0.186029 Vib (Bot) 4 0.779192D+00 -0.108355 -0.249497 Vib (Bot) 5 0.527357D+00 -0.277895 -0.639878 Vib (Bot) 6 0.497191D+00 -0.303477 -0.698781 Vib (Bot) 7 0.449489D+00 -0.347281 -0.799644 Vib (Bot) 8 0.339186D+00 -0.469562 -1.081207 Vib (Bot) 9 0.259549D+00 -0.585781 -1.348812 Vib (V=0) 0.280986D+02 1.448685 3.335720 Vib (V=0) 1 0.243681D+01 0.386822 0.890691 Vib (V=0) 2 0.185937D+01 0.269366 0.620238 Vib (V=0) 3 0.146918D+01 0.167076 0.384706 Vib (V=0) 4 0.142582D+01 0.154064 0.354746 Vib (V=0) 5 0.122671D+01 0.088741 0.204335 Vib (V=0) 6 0.120512D+01 0.081032 0.186582 Vib (V=0) 7 0.117234D+01 0.069053 0.159001 Vib (V=0) 8 0.110419D+01 0.043044 0.099113 Vib (V=0) 9 0.106335D+01 0.026677 0.061426 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541284D+06 5.733425 13.201699 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048183 0.000090246 -0.000029707 2 6 -0.000048180 -0.000090222 -0.000029749 3 1 -0.000011402 -0.000030848 -0.000003529 4 1 -0.000011397 0.000030844 -0.000003524 5 6 -0.000018669 -0.000059975 0.000015699 6 1 -0.000031572 0.000006528 -0.000016816 7 1 0.000013545 0.000016171 -0.000005826 8 6 -0.000018697 0.000059960 0.000015687 9 1 0.000013559 -0.000016165 -0.000005809 10 1 -0.000031570 -0.000006503 -0.000016816 11 6 -0.000094109 0.000000025 -0.000119763 12 6 -0.000126143 -0.000179261 -0.000041197 13 6 -0.000126147 0.000179295 -0.000041208 14 1 0.000027589 -0.000000018 -0.000013281 15 1 0.000010842 0.000013236 0.000034531 16 1 -0.000000227 0.000000011 0.000054373 17 6 0.000121169 0.000055382 0.000056613 18 1 -0.000015570 -0.000036561 -0.000018474 19 6 0.000121206 -0.000055432 0.000056579 20 1 -0.000015574 0.000036568 -0.000018461 21 8 0.000139330 -0.000033359 0.000048113 22 8 0.000139376 0.000033304 0.000048022 23 1 0.000010825 -0.000013227 0.000034545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179295 RMS 0.000061134 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110331 RMS 0.000023014 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 --- 0.00336 0.00348 0.00385 0.01035 0.01352 Eigenvalues --- 0.01987 0.02284 0.02451 0.02763 0.03440 Eigenvalues --- 0.03852 0.04037 0.04108 0.04338 0.04516 Eigenvalues --- 0.04586 0.04917 0.05683 0.06114 0.06570 Eigenvalues --- 0.06857 0.06870 0.07967 0.08247 0.08575 Eigenvalues --- 0.08622 0.08872 0.09560 0.09873 0.10195 Eigenvalues --- 0.10739 0.11121 0.11245 0.11536 0.12612 Eigenvalues --- 0.17425 0.17994 0.19618 0.19846 0.22186 Eigenvalues --- 0.23006 0.23866 0.24789 0.25543 0.26848 Eigenvalues --- 0.27099 0.29637 0.30027 0.31804 0.32106 Eigenvalues --- 0.33351 0.33480 0.33685 0.33881 0.33928 Eigenvalues --- 0.34031 0.34174 0.34434 0.35096 0.35951 Eigenvalues --- 0.36047 0.39426 0.53328 Angle between quadratic step and forces= 65.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038207 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53148 -0.00006 0.00000 -0.00010 -0.00010 2.53139 R2 2.05385 0.00003 0.00000 0.00007 0.00007 2.05393 R3 2.86159 0.00006 0.00000 0.00040 0.00040 2.86200 R4 2.05385 0.00003 0.00000 0.00007 0.00007 2.05393 R5 2.86159 0.00006 0.00000 0.00040 0.00040 2.86200 R6 2.06902 -0.00004 0.00000 -0.00009 -0.00009 2.06892 R7 2.06844 -0.00002 0.00000 -0.00006 -0.00006 2.06838 R8 2.93731 0.00003 0.00000 0.00021 0.00021 2.93752 R9 2.93699 -0.00001 0.00000 -0.00012 -0.00012 2.93687 R10 2.06844 -0.00002 0.00000 -0.00006 -0.00006 2.06838 R11 2.06902 -0.00004 0.00000 -0.00009 -0.00009 2.06892 R12 2.93699 -0.00001 0.00000 -0.00012 -0.00012 2.93687 R13 2.08345 -0.00002 0.00000 0.00001 0.00001 2.08345 R14 2.07266 -0.00001 0.00000 -0.00003 -0.00003 2.07263 R15 2.66953 -0.00005 0.00000 -0.00017 -0.00017 2.66936 R16 2.66953 -0.00005 0.00000 -0.00017 -0.00017 2.66936 R17 2.93892 -0.00011 0.00000 -0.00070 -0.00070 2.93822 R18 2.93162 0.00000 0.00000 -0.00016 -0.00016 2.93146 R19 2.69801 0.00011 0.00000 0.00053 0.00053 2.69854 R20 2.06808 -0.00004 0.00000 -0.00013 -0.00013 2.06795 R21 2.06808 -0.00004 0.00000 -0.00013 -0.00013 2.06795 R22 2.93162 0.00000 0.00000 -0.00016 -0.00016 2.93146 R23 2.69801 0.00011 0.00000 0.00053 0.00053 2.69854 R24 2.06758 -0.00004 0.00000 -0.00011 -0.00011 2.06746 R25 2.06758 -0.00004 0.00000 -0.00011 -0.00011 2.06746 A1 2.16197 0.00002 0.00000 0.00027 0.00027 2.16225 A2 1.99689 -0.00001 0.00000 -0.00006 -0.00006 1.99683 A3 2.12422 -0.00002 0.00000 -0.00021 -0.00021 2.12401 A4 2.16197 0.00002 0.00000 0.00027 0.00027 2.16225 A5 1.99689 -0.00001 0.00000 -0.00006 -0.00006 1.99683 A6 2.12422 -0.00002 0.00000 -0.00021 -0.00021 2.12401 A7 1.86644 0.00000 0.00000 0.00002 0.00002 1.86646 A8 1.94455 0.00000 0.00000 0.00001 0.00001 1.94456 A9 1.90245 0.00000 0.00000 0.00005 0.00005 1.90250 A10 1.93641 0.00000 0.00000 -0.00012 -0.00012 1.93630 A11 1.90200 0.00001 0.00000 0.00008 0.00008 1.90208 A12 1.91093 -0.00001 0.00000 -0.00004 -0.00004 1.91089 A13 1.93641 0.00000 0.00000 -0.00012 -0.00012 1.93630 A14 1.94455 0.00000 0.00000 0.00001 0.00001 1.94456 A15 1.91093 -0.00001 0.00000 -0.00004 -0.00004 1.91089 A16 1.86644 0.00000 0.00000 0.00002 0.00002 1.86646 A17 1.90200 0.00001 0.00000 0.00008 0.00008 1.90208 A18 1.90245 0.00000 0.00000 0.00005 0.00005 1.90250 A19 1.91008 -0.00004 0.00000 -0.00050 -0.00050 1.90958 A20 1.92831 0.00000 0.00000 0.00007 0.00007 1.92838 A21 1.92831 0.00000 0.00000 0.00007 0.00007 1.92838 A22 1.90328 0.00001 0.00000 0.00013 0.00013 1.90341 A23 1.90328 0.00001 0.00000 0.00013 0.00013 1.90341 A24 1.89017 0.00003 0.00000 0.00010 0.00010 1.89027 A25 1.91129 0.00001 0.00000 0.00013 0.00013 1.91142 A26 1.83107 0.00000 0.00000 0.00006 0.00006 1.83113 A27 1.95298 0.00000 0.00000 0.00004 0.00004 1.95302 A28 1.98804 0.00001 0.00000 0.00021 0.00021 1.98825 A29 1.91037 -0.00001 0.00000 -0.00007 -0.00007 1.91030 A30 1.86970 -0.00001 0.00000 -0.00037 -0.00037 1.86932 A31 1.95298 0.00000 0.00000 0.00004 0.00004 1.95302 A32 1.91129 0.00001 0.00000 0.00013 0.00013 1.91142 A33 1.83107 0.00000 0.00000 0.00006 0.00006 1.83113 A34 1.91037 -0.00001 0.00000 -0.00007 -0.00007 1.91030 A35 1.86970 -0.00001 0.00000 -0.00037 -0.00037 1.86932 A36 1.98804 0.00001 0.00000 0.00021 0.00021 1.98825 A37 1.88624 0.00000 0.00000 -0.00017 -0.00017 1.88607 A38 1.85630 -0.00001 0.00000 -0.00019 -0.00019 1.85611 A39 1.96799 -0.00001 0.00000 -0.00029 -0.00029 1.96770 A40 1.89959 0.00002 0.00000 0.00036 0.00036 1.89995 A41 1.93250 0.00000 0.00000 0.00023 0.00023 1.93273 A42 1.91855 0.00000 0.00000 0.00007 0.00007 1.91862 A43 1.88624 0.00000 0.00000 -0.00017 -0.00017 1.88607 A44 1.85630 -0.00001 0.00000 -0.00019 -0.00019 1.85611 A45 1.96799 -0.00001 0.00000 -0.00029 -0.00029 1.96770 A46 1.89959 0.00002 0.00000 0.00036 0.00036 1.89995 A47 1.93250 0.00000 0.00000 0.00023 0.00023 1.93273 A48 1.91855 0.00000 0.00000 0.00007 0.00007 1.91862 A49 1.90445 -0.00002 0.00000 -0.00044 -0.00044 1.90401 A50 1.90445 -0.00002 0.00000 -0.00044 -0.00044 1.90401 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.12640 0.00001 0.00000 -0.00011 -0.00011 3.12629 D3 -3.12640 -0.00001 0.00000 0.00011 0.00011 -3.12629 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00805 0.00002 0.00000 0.00022 0.00022 1.00827 D6 -1.02927 0.00000 0.00000 -0.00001 -0.00001 -1.02928 D7 -3.13324 0.00001 0.00000 0.00020 0.00020 -3.13305 D8 -2.11872 0.00001 0.00000 0.00033 0.00033 -2.11840 D9 2.12715 0.00000 0.00000 0.00010 0.00010 2.12724 D10 0.02317 0.00000 0.00000 0.00030 0.00030 0.02348 D11 -1.00805 -0.00002 0.00000 -0.00022 -0.00022 -1.00827 D12 1.02927 0.00000 0.00000 0.00001 0.00001 1.02928 D13 3.13324 -0.00001 0.00000 -0.00020 -0.00020 3.13305 D14 2.11872 -0.00001 0.00000 -0.00033 -0.00032 2.11840 D15 -2.12715 0.00000 0.00000 -0.00009 -0.00009 -2.12724 D16 -0.02317 0.00000 0.00000 -0.00030 -0.00030 -0.02348 D17 -2.07745 0.00000 0.00000 0.00005 0.00005 -2.07740 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.10575 -0.00001 0.00000 0.00005 0.00005 2.10580 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.07745 0.00000 0.00000 -0.00005 -0.00005 2.07740 D22 -2.09999 -0.00001 0.00000 0.00000 0.00000 -2.09998 D23 2.09998 0.00001 0.00000 0.00000 0.00000 2.09998 D24 -2.10575 0.00001 0.00000 -0.00005 -0.00005 -2.10580 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -3.08730 -0.00001 0.00000 -0.00024 -0.00024 -3.08754 D27 -1.07824 -0.00001 0.00000 -0.00037 -0.00037 -1.07862 D28 1.03248 0.00001 0.00000 0.00009 0.00009 1.03256 D29 1.16472 -0.00001 0.00000 -0.00034 -0.00034 1.16438 D30 -3.10941 -0.00001 0.00000 -0.00047 -0.00047 -3.10988 D31 -0.99869 0.00000 0.00000 -0.00001 -0.00001 -0.99870 D32 -0.95614 -0.00002 0.00000 -0.00022 -0.00022 -0.95636 D33 1.05292 -0.00002 0.00000 -0.00035 -0.00035 1.05257 D34 -3.11955 0.00000 0.00000 0.00011 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00003336,-0.00004811,-0.00013938,-0.00003330,-0.00004802,-0.00001082,0 .00001323,-0.00003454|||@ THOSE WHO ASPIRE NOT TO GUESS AND DIVINE, BUT TO DISCOVER AND KNOW, WHO PROPOSE NOT TO DEVISE MIMIC AND FABULOUS WORLDS OF THEIR OWN, BUT TO EXAMINE AND DISSECT THE NATURE OF THIS VERY WORLD ITSELF, MUST GO TO THE FACTS THEMSELVES FOR EVERYTHING. -- FRANCIS BACON, 1620 Job cpu time: 0 days 0 hours 13 minutes 39.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 25 14:22:52 2016.