Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 19192. 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 03-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\product2x 2.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.94758 0.20161 0. C -0.94774 -1.35597 -0.00002 C -2.14746 -2.05747 0.60336 C -3.14736 -1.2428 1.35728 C -3.14723 0.08887 1.35728 C -2.14717 0.90334 0.60337 H -0.83991 0.57041 -1.04864 H -0.84016 -1.72476 -1.04866 H -3.88869 -1.83342 1.90572 H -3.88844 0.67963 1.90573 O -2.29732 -3.2538 0.48002 O -2.2968 2.09971 0.48003 C 1.31347 -0.5774 0.29096 H 1.49127 -0.5774 -0.78935 H 2.29383 -0.57751 0.78446 C 0.36468 0.55802 0.79641 H 0.69991 1.59034 0.66239 C 0.14259 0.0956 2.23921 H 0.00922 0.78604 3.04768 C 0.36446 -1.71266 0.79637 H 0.69948 -2.74504 0.66231 C 0.14246 -1.25025 2.23919 H 0.00896 -1.94068 3.04763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5576 estimate D2E/DX2 ! ! R2 R(1,6) 1.5151 estimate D2E/DX2 ! ! R3 R(1,7) 1.1168 estimate D2E/DX2 ! ! R4 R(1,16) 1.5759 estimate D2E/DX2 ! ! R5 R(2,3) 1.5151 estimate D2E/DX2 ! ! R6 R(2,8) 1.1168 estimate D2E/DX2 ! ! R7 R(2,20) 1.5759 estimate D2E/DX2 ! ! R8 R(3,4) 1.4939 estimate D2E/DX2 ! ! R9 R(3,11) 1.212 estimate D2E/DX2 ! ! R10 R(4,5) 1.3317 estimate D2E/DX2 ! ! R11 R(4,9) 1.0951 estimate D2E/DX2 ! ! R12 R(5,6) 1.4939 estimate D2E/DX2 ! ! R13 R(5,10) 1.0951 estimate D2E/DX2 ! ! R14 R(6,12) 1.212 estimate D2E/DX2 ! ! R15 R(13,14) 1.0948 estimate D2E/DX2 ! ! R16 R(13,15) 1.0976 estimate D2E/DX2 ! ! R17 R(13,16) 1.5636 estimate D2E/DX2 ! ! R18 R(13,20) 1.5636 estimate D2E/DX2 ! ! R19 R(16,17) 1.0936 estimate D2E/DX2 ! ! R20 R(16,18) 1.5313 estimate D2E/DX2 ! ! R21 R(18,19) 1.0715 estimate D2E/DX2 ! ! R22 R(18,22) 1.3459 estimate D2E/DX2 ! ! R23 R(20,21) 1.0936 estimate D2E/DX2 ! ! R24 R(20,22) 1.5313 estimate D2E/DX2 ! ! R25 R(22,23) 1.0715 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.5865 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.2824 estimate D2E/DX2 ! ! A3 A(2,1,16) 103.0767 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.2968 estimate D2E/DX2 ! ! A5 A(6,1,16) 110.6896 estimate D2E/DX2 ! ! A6 A(7,1,16) 108.6368 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.5864 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.2825 estimate D2E/DX2 ! ! A9 A(1,2,20) 103.0767 estimate D2E/DX2 ! ! A10 A(3,2,8) 107.2969 estimate D2E/DX2 ! ! A11 A(3,2,20) 110.6893 estimate D2E/DX2 ! ! A12 A(8,2,20) 108.637 estimate D2E/DX2 ! ! A13 A(2,3,4) 118.5858 estimate D2E/DX2 ! ! A14 A(2,3,11) 120.9584 estimate D2E/DX2 ! ! A15 A(4,3,11) 120.4558 estimate D2E/DX2 ! ! A16 A(3,4,5) 123.0416 estimate D2E/DX2 ! ! A17 A(3,4,9) 114.3136 estimate D2E/DX2 ! ! A18 A(5,4,9) 122.643 estimate D2E/DX2 ! ! A19 A(4,5,6) 123.0415 estimate D2E/DX2 ! ! A20 A(4,5,10) 122.643 estimate D2E/DX2 ! ! A21 A(6,5,10) 114.3136 estimate D2E/DX2 ! ! A22 A(1,6,5) 118.5858 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.9584 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.4558 estimate D2E/DX2 ! ! A25 A(14,13,15) 107.374 estimate D2E/DX2 ! ! A26 A(14,13,16) 114.6774 estimate D2E/DX2 ! ! A27 A(14,13,20) 114.6774 estimate D2E/DX2 ! ! A28 A(15,13,16) 113.3733 estimate D2E/DX2 ! ! A29 A(15,13,20) 113.3734 estimate D2E/DX2 ! ! A30 A(16,13,20) 93.1212 estimate D2E/DX2 ! ! A31 A(1,16,13) 100.2356 estimate D2E/DX2 ! ! A32 A(1,16,17) 114.0046 estimate D2E/DX2 ! ! A33 A(1,16,18) 106.6849 estimate D2E/DX2 ! ! A34 A(13,16,17) 117.3761 estimate D2E/DX2 ! ! A35 A(13,16,18) 99.98 estimate D2E/DX2 ! ! A36 A(17,16,18) 116.4216 estimate D2E/DX2 ! ! A37 A(16,18,19) 122.3029 estimate D2E/DX2 ! ! A38 A(16,18,22) 107.5763 estimate D2E/DX2 ! ! A39 A(19,18,22) 130.1178 estimate D2E/DX2 ! ! A40 A(2,20,13) 100.2358 estimate D2E/DX2 ! ! A41 A(2,20,21) 114.0046 estimate D2E/DX2 ! ! A42 A(2,20,22) 106.6847 estimate D2E/DX2 ! ! A43 A(13,20,21) 117.3762 estimate D2E/DX2 ! ! A44 A(13,20,22) 99.98 estimate D2E/DX2 ! ! A45 A(21,20,22) 116.4216 estimate D2E/DX2 ! ! A46 A(18,22,20) 107.5762 estimate D2E/DX2 ! ! A47 A(18,22,23) 130.1179 estimate D2E/DX2 ! ! A48 A(20,22,23) 122.3029 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.001 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 122.5595 estimate D2E/DX2 ! ! D3 D(6,1,2,20) -122.0465 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -122.5613 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -0.0008 estimate D2E/DX2 ! ! D6 D(7,1,2,20) 115.3932 estimate D2E/DX2 ! ! D7 D(16,1,2,3) 122.0449 estimate D2E/DX2 ! ! D8 D(16,1,2,8) -115.3945 estimate D2E/DX2 ! ! D9 D(16,1,2,20) -0.0006 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 9.8416 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -170.1671 estimate D2E/DX2 ! ! D12 D(7,1,6,5) 133.4101 estimate D2E/DX2 ! ! D13 D(7,1,6,12) -46.5986 estimate D2E/DX2 ! ! D14 D(16,1,6,5) -108.2056 estimate D2E/DX2 ! ! D15 D(16,1,6,12) 71.7857 estimate D2E/DX2 ! ! D16 D(2,1,16,13) 36.9247 estimate D2E/DX2 ! ! D17 D(2,1,16,17) 163.2178 estimate D2E/DX2 ! ! D18 D(2,1,16,18) -66.842 estimate D2E/DX2 ! ! D19 D(6,1,16,13) 163.5024 estimate D2E/DX2 ! ! D20 D(6,1,16,17) -70.2044 estimate D2E/DX2 ! ! D21 D(6,1,16,18) 59.7357 estimate D2E/DX2 ! ! D22 D(7,1,16,13) -78.9315 estimate D2E/DX2 ! ! D23 D(7,1,16,17) 47.3617 estimate D2E/DX2 ! ! D24 D(7,1,16,18) 177.3018 estimate D2E/DX2 ! ! D25 D(1,2,3,4) -9.84 estimate D2E/DX2 ! ! D26 D(1,2,3,11) 170.1689 estimate D2E/DX2 ! ! D27 D(8,2,3,4) -133.4087 estimate D2E/DX2 ! ! D28 D(8,2,3,11) 46.6002 estimate D2E/DX2 ! ! D29 D(20,2,3,4) 108.2069 estimate D2E/DX2 ! ! D30 D(20,2,3,11) -71.7842 estimate D2E/DX2 ! ! D31 D(1,2,20,13) -36.9238 estimate D2E/DX2 ! ! D32 D(1,2,20,21) -163.2171 estimate D2E/DX2 ! ! D33 D(1,2,20,22) 66.843 estimate D2E/DX2 ! ! D34 D(3,2,20,13) -163.5012 estimate D2E/DX2 ! ! D35 D(3,2,20,21) 70.2055 estimate D2E/DX2 ! ! D36 D(3,2,20,22) -59.7345 estimate D2E/DX2 ! ! D37 D(8,2,20,13) 78.9325 estimate D2E/DX2 ! ! D38 D(8,2,20,21) -47.3608 estimate D2E/DX2 ! ! D39 D(8,2,20,22) -177.3007 estimate D2E/DX2 ! ! D40 D(2,3,4,5) 10.4105 estimate D2E/DX2 ! ! D41 D(2,3,4,9) -170.0673 estimate D2E/DX2 ! ! D42 D(11,3,4,5) -169.5983 estimate D2E/DX2 ! ! D43 D(11,3,4,9) 9.9239 estimate D2E/DX2 ! ! D44 D(3,4,5,6) 0.0001 estimate D2E/DX2 ! ! D45 D(3,4,5,10) 179.483 estimate D2E/DX2 ! ! D46 D(9,4,5,6) -179.4829 estimate D2E/DX2 ! ! D47 D(9,4,5,10) 0.0001 estimate D2E/DX2 ! ! D48 D(4,5,6,1) -10.4111 estimate D2E/DX2 ! ! D49 D(4,5,6,12) 169.5975 estimate D2E/DX2 ! ! D50 D(10,5,6,1) 170.0666 estimate D2E/DX2 ! ! D51 D(10,5,6,12) -9.9247 estimate D2E/DX2 ! ! D52 D(14,13,16,1) 60.6986 estimate D2E/DX2 ! ! D53 D(14,13,16,17) -63.29 estimate D2E/DX2 ! ! D54 D(14,13,16,18) 169.8465 estimate D2E/DX2 ! ! D55 D(15,13,16,1) -175.4823 estimate D2E/DX2 ! ! D56 D(15,13,16,17) 60.5291 estimate D2E/DX2 ! ! D57 D(15,13,16,18) -66.3343 estimate D2E/DX2 ! ! D58 D(20,13,16,1) -58.3275 estimate D2E/DX2 ! ! D59 D(20,13,16,17) 177.6839 estimate D2E/DX2 ! ! D60 D(20,13,16,18) 50.8205 estimate D2E/DX2 ! ! D61 D(14,13,20,2) -60.6989 estimate D2E/DX2 ! ! D62 D(14,13,20,21) 63.2899 estimate D2E/DX2 ! ! D63 D(14,13,20,22) -169.8466 estimate D2E/DX2 ! ! D64 D(15,13,20,2) 175.4819 estimate D2E/DX2 ! ! D65 D(15,13,20,21) -60.5293 estimate D2E/DX2 ! ! D66 D(15,13,20,22) 66.3341 estimate D2E/DX2 ! ! D67 D(16,13,20,2) 58.3272 estimate D2E/DX2 ! ! D68 D(16,13,20,21) -177.6841 estimate D2E/DX2 ! ! D69 D(16,13,20,22) -50.8206 estimate D2E/DX2 ! ! D70 D(1,16,18,19) -109.4782 estimate D2E/DX2 ! ! D71 D(1,16,18,22) 69.9581 estimate D2E/DX2 ! ! D72 D(13,16,18,19) 146.5704 estimate D2E/DX2 ! ! D73 D(13,16,18,22) -33.9933 estimate D2E/DX2 ! ! D74 D(17,16,18,19) 19.0686 estimate D2E/DX2 ! ! D75 D(17,16,18,22) -161.4951 estimate D2E/DX2 ! ! D76 D(16,18,22,20) -0.0002 estimate D2E/DX2 ! ! D77 D(16,18,22,23) -179.3768 estimate D2E/DX2 ! ! D78 D(19,18,22,20) 179.3767 estimate D2E/DX2 ! ! D79 D(19,18,22,23) 0.0001 estimate D2E/DX2 ! ! D80 D(2,20,22,18) -69.9579 estimate D2E/DX2 ! ! D81 D(2,20,22,23) 109.4781 estimate D2E/DX2 ! ! D82 D(13,20,22,18) 33.9937 estimate D2E/DX2 ! ! D83 D(13,20,22,23) -146.5703 estimate D2E/DX2 ! ! D84 D(21,20,22,18) 161.4955 estimate D2E/DX2 ! ! D85 D(21,20,22,23) -19.0685 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947581 0.201613 0.000000 2 6 0 -0.947739 -1.355967 -0.000018 3 6 0 -2.147458 -2.057468 0.603359 4 6 0 -3.147357 -1.242804 1.357277 5 6 0 -3.147226 0.088872 1.357283 6 6 0 -2.147167 0.903345 0.603371 7 1 0 -0.839910 0.570409 -1.048637 8 1 0 -0.840157 -1.724762 -1.048664 9 1 0 -3.888686 -1.833419 1.905719 10 1 0 -3.888438 0.679628 1.905731 11 8 0 -2.297316 -3.253803 0.480018 12 8 0 -2.296796 2.099708 0.480027 13 6 0 1.313468 -0.577404 0.290962 14 1 0 1.491268 -0.577403 -0.789351 15 1 0 2.293827 -0.577508 0.784461 16 6 0 0.364678 0.558017 0.796410 17 1 0 0.699910 1.590337 0.662388 18 6 0 0.142588 0.095605 2.239210 19 1 0 0.009218 0.786036 3.047679 20 6 0 0.364456 -1.712655 0.796371 21 1 0 0.699484 -2.745036 0.662312 22 6 0 0.142459 -1.250250 2.239188 23 1 0 0.008956 -1.940683 3.047633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557580 0.000000 3 C 2.628154 1.515088 0.000000 4 C 2.961006 2.587156 1.493944 0.000000 5 C 2.587154 2.961008 2.484897 1.331676 0.000000 6 C 1.515088 2.628155 2.960813 2.484896 1.493944 7 H 1.116800 2.195940 3.368161 3.794796 3.368091 8 H 2.195941 1.116800 2.132817 3.368087 3.794788 9 H 4.052557 3.536801 2.185913 1.095072 2.132076 10 H 3.536799 4.052559 3.495551 2.132076 1.095072 11 O 3.740602 2.377725 1.211977 2.352928 3.558851 12 O 2.377724 3.740600 4.161685 3.558849 2.352928 13 C 2.409122 2.409126 3.777061 4.634517 4.634518 14 H 2.679165 2.679172 4.167800 5.154378 5.154375 15 H 3.424782 3.424786 4.684879 5.511553 5.511556 16 C 1.575854 2.453583 3.631647 3.986467 3.587220 17 H 2.254227 3.440092 4.627901 4.828149 4.187807 18 C 2.492743 2.882710 3.543451 3.659629 3.405982 19 H 3.247362 3.846089 4.325675 4.115534 3.647823 20 C 2.453583 1.575855 2.542806 3.587228 3.986481 21 H 3.440090 2.254227 2.929386 4.187823 4.828167 22 C 2.882717 2.492740 2.927671 3.405982 3.659649 23 H 3.846097 3.247358 3.261631 3.647828 4.115563 6 7 8 9 10 6 C 0.000000 7 H 2.132814 0.000000 8 H 3.368151 2.295171 0.000000 9 H 3.495551 4.878693 4.246612 0.000000 10 H 2.185913 4.246615 4.878684 2.513047 0.000000 11 O 4.161687 4.368686 2.607326 2.565652 4.476182 12 O 1.211976 2.607314 4.368668 4.476181 2.565655 13 C 3.777064 2.783709 2.783726 5.589939 5.589940 14 H 4.167793 2.611339 2.611363 6.146941 6.146937 15 H 4.684885 3.807659 3.807676 6.407652 6.407655 16 C 2.542810 2.203494 3.172854 5.004062 4.397087 17 H 2.929384 2.517718 4.036011 5.858600 4.840272 18 C 2.927694 3.464200 3.884538 4.481464 4.086742 19 H 3.261656 4.188952 4.879095 4.833143 4.062892 20 C 3.631660 3.172843 2.203496 4.397096 5.004079 21 H 4.627913 4.035995 2.517716 4.840290 5.858621 22 C 3.543481 3.884539 3.464198 4.086737 4.481490 23 H 4.325711 4.879097 4.188945 4.062891 4.833182 11 12 13 14 15 11 O 0.000000 12 O 5.353511 0.000000 13 C 4.498513 4.498520 0.000000 14 H 4.809135 4.809124 1.094847 0.000000 15 H 5.322954 5.322968 1.097563 1.766631 0.000000 16 C 4.660074 3.091982 1.563605 2.252337 2.238566 17 H 5.699326 3.045154 2.283312 2.726333 2.693515 18 C 4.501824 3.614104 2.370564 3.382907 2.682761 19 H 5.313500 3.692732 3.340588 4.333386 3.492971 20 C 3.091965 4.660091 1.563604 2.252336 2.238565 21 H 3.045141 5.699339 2.283310 2.726331 2.693516 22 C 3.614057 4.501870 2.370563 3.382907 2.682759 23 H 3.692671 5.313554 3.340586 4.333385 3.492969 16 17 18 19 20 16 C 0.000000 17 H 1.093630 0.000000 18 C 1.531281 2.243033 0.000000 19 H 2.290536 2.610281 1.071496 0.000000 20 C 2.270672 3.322685 2.323965 3.382017 0.000000 21 H 3.322685 4.335373 3.296359 4.316817 1.093630 22 C 2.323966 3.296359 1.345855 2.194965 1.531281 23 H 3.382018 4.316818 2.194966 2.726719 2.290537 21 22 23 21 H 0.000000 22 C 2.243034 0.000000 23 H 2.610281 1.071496 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156365 -0.778808 -0.854127 2 6 0 -0.156450 0.778772 -0.854144 3 6 0 1.040270 1.480459 -0.245053 4 6 0 2.036689 0.665950 0.513624 5 6 0 2.036766 -0.665726 0.513629 6 6 0 1.040440 -1.480354 -0.245043 7 1 0 -0.258977 -1.147620 -1.903266 8 1 0 -0.259088 1.147551 -1.903290 9 1 0 2.775303 1.256680 1.065595 10 1 0 2.775446 -1.256367 1.065604 11 8 0 1.190528 2.676818 -0.367677 12 8 0 1.190842 -2.676693 -0.367673 13 6 0 -2.418897 -0.000144 -0.573949 14 1 0 -2.591544 -0.000171 -1.655097 15 1 0 -3.401598 -0.000193 -0.085130 16 6 0 -1.472351 -1.135417 -0.063983 17 1 0 -1.806779 -2.167789 -0.199602 18 6 0 -1.257215 -0.672972 1.379860 19 1 0 -1.127594 -1.363384 2.188955 20 6 0 -1.472482 1.135255 -0.064020 21 1 0 -1.807028 2.167584 -0.199675 22 6 0 -1.257295 0.672883 1.379839 23 1 0 -1.127756 1.363335 2.188911 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0772900 1.0615497 0.6804817 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 439.9663104914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301889527175E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9993 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18735 -1.18520 -1.16479 -1.06338 -0.97757 Alpha occ. eigenvalues -- -0.95047 -0.91465 -0.87866 -0.80012 -0.77950 Alpha occ. eigenvalues -- -0.74165 -0.69547 -0.66753 -0.63561 -0.61448 Alpha occ. eigenvalues -- -0.61242 -0.60292 -0.56275 -0.56189 -0.53166 Alpha occ. eigenvalues -- -0.52985 -0.51582 -0.51270 -0.48696 -0.48631 Alpha occ. eigenvalues -- -0.46815 -0.46291 -0.45911 -0.43378 -0.42384 Alpha occ. eigenvalues -- -0.39462 -0.37921 -0.37643 Alpha virt. eigenvalues -- -0.04586 0.01036 0.01942 0.04370 0.08119 Alpha virt. eigenvalues -- 0.09189 0.09804 0.10354 0.11280 0.11291 Alpha virt. eigenvalues -- 0.12076 0.12985 0.13227 0.14438 0.15411 Alpha virt. eigenvalues -- 0.15647 0.15841 0.18264 0.18444 0.19385 Alpha virt. eigenvalues -- 0.19433 0.19530 0.19710 0.19712 0.20143 Alpha virt. eigenvalues -- 0.21321 0.21536 0.21795 0.21882 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.253799 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.253798 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.481401 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.231986 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.231986 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.481402 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829404 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.815529 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.815529 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.460254 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.460253 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.309216 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856758 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848687 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.036308 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859997 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.179198 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.844794 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.036308 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.859997 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.179198 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.844794 Mulliken charges: 1 1 C -0.253799 2 C -0.253798 3 C 0.518599 4 C -0.231986 5 C -0.231986 6 C 0.518598 7 H 0.170596 8 H 0.170595 9 H 0.184471 10 H 0.184471 11 O -0.460254 12 O -0.460253 13 C -0.309216 14 H 0.143242 15 H 0.151313 16 C -0.036308 17 H 0.140003 18 C -0.179198 19 H 0.155206 20 C -0.036308 21 H 0.140003 22 C -0.179198 23 H 0.155206 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.083203 2 C -0.083202 3 C 0.518599 4 C -0.047515 5 C -0.047515 6 C 0.518598 11 O -0.460254 12 O -0.460253 13 C -0.014660 16 C 0.103694 18 C -0.023992 20 C 0.103695 22 C -0.023991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5590 Y= -0.0001 Z= 0.3181 Tot= 1.5911 N-N= 4.399663104914D+02 E-N=-7.943007341439D+02 KE=-4.157677322803D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006820 0.000012033 0.000054369 2 6 -0.000006914 -0.000011923 0.000054467 3 6 -0.000034250 -0.000050660 0.000002047 4 6 -0.000035365 -0.000009917 -0.000024376 5 6 -0.000035257 0.000009884 -0.000024164 6 6 -0.000034424 0.000050064 0.000002205 7 1 -0.000000390 -0.000000384 0.000004566 8 1 -0.000000459 0.000000353 0.000004663 9 1 0.000010032 0.000006483 -0.000015134 10 1 0.000009969 -0.000006461 -0.000015158 11 8 -0.000031160 0.000084524 -0.000038613 12 8 -0.000031105 -0.000083993 -0.000038489 13 6 -0.000008479 0.000000298 -0.000005627 14 1 -0.000007333 0.000000012 0.000020064 15 1 -0.000021314 -0.000000028 -0.000013368 16 6 0.000020690 -0.000017463 0.000035743 17 1 -0.000001702 -0.000003442 0.000002594 18 6 0.000084235 0.000006883 -0.000001919 19 1 0.000013535 -0.000011344 -0.000020234 20 6 0.000020552 0.000017185 0.000036190 21 1 -0.000001627 0.000003224 0.000002583 22 6 0.000084027 -0.000006649 -0.000002290 23 1 0.000013558 0.000011321 -0.000020120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084524 RMS 0.000029111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121238 RMS 0.000037357 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00449 0.00675 0.00678 0.00733 0.01047 Eigenvalues --- 0.01418 0.01609 0.01713 0.01725 0.01826 Eigenvalues --- 0.02256 0.02896 0.02987 0.03872 0.04155 Eigenvalues --- 0.04215 0.04588 0.04610 0.05035 0.05327 Eigenvalues --- 0.05449 0.05609 0.06428 0.06753 0.07439 Eigenvalues --- 0.08505 0.09305 0.11567 0.12444 0.15996 Eigenvalues --- 0.15999 0.15999 0.16000 0.16238 0.19496 Eigenvalues --- 0.21765 0.22545 0.23015 0.23054 0.25000 Eigenvalues --- 0.25000 0.25128 0.25737 0.26572 0.28884 Eigenvalues --- 0.29936 0.30325 0.31891 0.31891 0.32400 Eigenvalues --- 0.32471 0.33953 0.34233 0.34233 0.34259 Eigenvalues --- 0.34396 0.34397 0.37042 0.37042 0.49291 Eigenvalues --- 0.56247 0.99028 0.99028 RFO step: Lambda=-4.11021063D-06 EMin= 4.49296664D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00289939 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00000508 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94340 0.00002 0.00000 -0.00021 -0.00021 2.94319 R2 2.86310 0.00004 0.00000 0.00010 0.00010 2.86320 R3 2.11045 0.00000 0.00000 -0.00001 -0.00001 2.11043 R4 2.97793 0.00009 0.00000 0.00031 0.00031 2.97825 R5 2.86310 0.00004 0.00000 0.00010 0.00010 2.86320 R6 2.11045 0.00000 0.00000 -0.00001 -0.00001 2.11043 R7 2.97793 0.00009 0.00000 0.00031 0.00031 2.97825 R8 2.82314 -0.00002 0.00000 -0.00003 -0.00003 2.82312 R9 2.29030 -0.00008 0.00000 -0.00008 -0.00008 2.29023 R10 2.51650 -0.00004 0.00000 -0.00001 -0.00001 2.51649 R11 2.06939 -0.00002 0.00000 -0.00005 -0.00005 2.06933 R12 2.82314 -0.00002 0.00000 -0.00002 -0.00003 2.82312 R13 2.06939 -0.00002 0.00000 -0.00005 -0.00005 2.06933 R14 2.29030 -0.00008 0.00000 -0.00008 -0.00008 2.29023 R15 2.06896 -0.00002 0.00000 -0.00006 -0.00006 2.06890 R16 2.07409 -0.00003 0.00000 -0.00007 -0.00007 2.07402 R17 2.95479 -0.00003 0.00000 0.00005 0.00005 2.95484 R18 2.95478 -0.00003 0.00000 0.00005 0.00005 2.95483 R19 2.06666 0.00000 0.00000 -0.00001 -0.00001 2.06665 R20 2.89370 -0.00003 0.00000 -0.00013 -0.00013 2.89357 R21 2.02483 -0.00002 0.00000 -0.00007 -0.00007 2.02477 R22 2.54330 0.00000 0.00000 -0.00003 -0.00003 2.54327 R23 2.06666 0.00000 0.00000 -0.00001 -0.00001 2.06665 R24 2.89370 -0.00003 0.00000 -0.00013 -0.00013 2.89357 R25 2.02483 -0.00002 0.00000 -0.00007 -0.00007 2.02477 A1 2.05227 -0.00004 0.00000 0.00013 0.00013 2.05240 A2 1.90734 0.00002 0.00000 -0.00053 -0.00053 1.90680 A3 1.79903 -0.00001 0.00000 0.00004 0.00004 1.79907 A4 1.87268 -0.00004 0.00000 -0.00066 -0.00066 1.87203 A5 1.93190 0.00012 0.00000 0.00155 0.00155 1.93345 A6 1.89607 -0.00005 0.00000 -0.00057 -0.00057 1.89550 A7 2.05227 -0.00004 0.00000 0.00013 0.00013 2.05240 A8 1.90734 0.00002 0.00000 -0.00053 -0.00053 1.90680 A9 1.79903 -0.00001 0.00000 0.00004 0.00004 1.79907 A10 1.87268 -0.00004 0.00000 -0.00066 -0.00066 1.87203 A11 1.93189 0.00012 0.00000 0.00155 0.00155 1.93344 A12 1.89607 -0.00005 0.00000 -0.00057 -0.00057 1.89551 A13 2.06971 0.00006 0.00000 0.00020 0.00020 2.06991 A14 2.11112 -0.00002 0.00000 -0.00005 -0.00006 2.11106 A15 2.10235 -0.00004 0.00000 -0.00015 -0.00016 2.10219 A16 2.14748 -0.00002 0.00000 0.00012 0.00012 2.14760 A17 1.99515 0.00000 0.00000 -0.00009 -0.00009 1.99506 A18 2.14052 0.00001 0.00000 -0.00004 -0.00004 2.14049 A19 2.14748 -0.00002 0.00000 0.00012 0.00012 2.14760 A20 2.14052 0.00001 0.00000 -0.00004 -0.00004 2.14049 A21 1.99515 0.00000 0.00000 -0.00009 -0.00009 1.99506 A22 2.06971 0.00006 0.00000 0.00020 0.00020 2.06991 A23 2.11112 -0.00002 0.00000 -0.00005 -0.00006 2.11106 A24 2.10235 -0.00004 0.00000 -0.00015 -0.00016 2.10219 A25 1.87403 0.00000 0.00000 0.00000 0.00000 1.87403 A26 2.00150 0.00000 0.00000 -0.00004 -0.00004 2.00146 A27 2.00150 0.00000 0.00000 -0.00004 -0.00004 2.00146 A28 1.97874 -0.00001 0.00000 0.00002 0.00002 1.97875 A29 1.97874 -0.00001 0.00000 0.00002 0.00002 1.97875 A30 1.62527 0.00002 0.00000 0.00006 0.00006 1.62533 A31 1.74944 -0.00003 0.00000 -0.00043 -0.00043 1.74901 A32 1.98976 -0.00002 0.00000 -0.00007 -0.00007 1.98969 A33 1.86200 0.00009 0.00000 0.00098 0.00098 1.86298 A34 2.04860 0.00001 0.00000 -0.00007 -0.00007 2.04853 A35 1.74498 -0.00003 0.00000 -0.00032 -0.00032 1.74466 A36 2.03194 -0.00002 0.00000 -0.00008 -0.00008 2.03186 A37 2.13459 -0.00001 0.00000 -0.00006 -0.00006 2.13453 A38 1.87756 0.00000 0.00000 0.00005 0.00005 1.87761 A39 2.27098 0.00000 0.00000 0.00001 0.00001 2.27100 A40 1.74945 -0.00003 0.00000 -0.00044 -0.00044 1.74901 A41 1.98976 -0.00002 0.00000 -0.00007 -0.00007 1.98969 A42 1.86200 0.00009 0.00000 0.00098 0.00098 1.86298 A43 2.04860 0.00001 0.00000 -0.00007 -0.00007 2.04853 A44 1.74498 -0.00003 0.00000 -0.00032 -0.00032 1.74466 A45 2.03194 -0.00002 0.00000 -0.00008 -0.00008 2.03186 A46 1.87756 0.00000 0.00000 0.00006 0.00006 1.87761 A47 2.27099 0.00000 0.00000 0.00001 0.00001 2.27100 A48 2.13459 -0.00001 0.00000 -0.00006 -0.00006 2.13453 D1 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D2 2.13907 -0.00007 0.00000 -0.00123 -0.00123 2.13783 D3 -2.13011 -0.00012 0.00000 -0.00208 -0.00208 -2.13220 D4 -2.13910 0.00007 0.00000 0.00125 0.00125 -2.13785 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D6 2.01399 -0.00005 0.00000 -0.00084 -0.00084 2.01315 D7 2.13009 0.00012 0.00000 0.00210 0.00210 2.13219 D8 -2.01401 0.00005 0.00000 0.00086 0.00086 -2.01316 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 0.17177 0.00000 0.00000 -0.00282 -0.00282 0.16895 D11 -2.96998 0.00004 0.00000 0.00417 0.00417 -2.96581 D12 2.32845 -0.00004 0.00000 -0.00399 -0.00399 2.32445 D13 -0.81330 0.00001 0.00000 0.00300 0.00300 -0.81030 D14 -1.88854 -0.00005 0.00000 -0.00420 -0.00420 -1.89275 D15 1.25290 -0.00001 0.00000 0.00279 0.00279 1.25569 D16 0.64446 0.00001 0.00000 0.00020 0.00020 0.64466 D17 2.84869 -0.00001 0.00000 -0.00021 -0.00021 2.84848 D18 -1.16661 0.00003 0.00000 0.00044 0.00044 -1.16617 D19 2.85365 0.00002 0.00000 0.00127 0.00127 2.85493 D20 -1.22530 0.00001 0.00000 0.00085 0.00086 -1.22444 D21 1.04258 0.00004 0.00000 0.00151 0.00151 1.04410 D22 -1.37761 0.00001 0.00000 0.00103 0.00103 -1.37659 D23 0.82662 0.00000 0.00000 0.00061 0.00061 0.82723 D24 3.09450 0.00003 0.00000 0.00127 0.00127 3.09577 D25 -0.17174 0.00000 0.00000 0.00281 0.00281 -0.16893 D26 2.97001 -0.00004 0.00000 -0.00419 -0.00419 2.96582 D27 -2.32842 0.00004 0.00000 0.00398 0.00398 -2.32444 D28 0.81333 -0.00001 0.00000 -0.00302 -0.00302 0.81031 D29 1.88857 0.00005 0.00000 0.00419 0.00419 1.89276 D30 -1.25287 0.00001 0.00000 -0.00281 -0.00281 -1.25568 D31 -0.64444 -0.00001 0.00000 -0.00022 -0.00022 -0.64466 D32 -2.84868 0.00001 0.00000 0.00020 0.00020 -2.84848 D33 1.16663 -0.00003 0.00000 -0.00046 -0.00046 1.16617 D34 -2.85363 -0.00002 0.00000 -0.00129 -0.00129 -2.85492 D35 1.22532 -0.00001 0.00000 -0.00087 -0.00087 1.22445 D36 -1.04256 -0.00004 0.00000 -0.00153 -0.00153 -1.04409 D37 1.37763 -0.00001 0.00000 -0.00104 -0.00104 1.37659 D38 -0.82660 0.00000 0.00000 -0.00062 -0.00062 -0.82723 D39 -3.09448 -0.00003 0.00000 -0.00128 -0.00128 -3.09577 D40 0.18170 0.00000 0.00000 -0.00298 -0.00298 0.17872 D41 -2.96823 -0.00002 0.00000 -0.00336 -0.00336 -2.97160 D42 -2.96005 0.00005 0.00000 0.00398 0.00398 -2.95607 D43 0.17320 0.00003 0.00000 0.00360 0.00360 0.17680 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 3.13257 -0.00002 0.00000 -0.00042 -0.00042 3.13215 D46 -3.13257 0.00002 0.00000 0.00042 0.00042 -3.13215 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -0.18171 0.00000 0.00000 0.00298 0.00298 -0.17873 D49 2.96003 -0.00005 0.00000 -0.00398 -0.00398 2.95606 D50 2.96822 0.00002 0.00000 0.00337 0.00337 2.97159 D51 -0.17322 -0.00003 0.00000 -0.00359 -0.00359 -0.17681 D52 1.05939 -0.00004 0.00000 -0.00051 -0.00051 1.05888 D53 -1.10462 0.00000 0.00000 -0.00007 -0.00007 -1.10469 D54 2.96438 0.00004 0.00000 0.00032 0.00032 2.96470 D55 -3.06274 -0.00005 0.00000 -0.00054 -0.00054 -3.06328 D56 1.05643 0.00000 0.00000 -0.00009 -0.00009 1.05634 D57 -1.15775 0.00004 0.00000 0.00030 0.00030 -1.15745 D58 -1.01801 -0.00005 0.00000 -0.00049 -0.00049 -1.01849 D59 3.10117 0.00000 0.00000 -0.00004 -0.00004 3.10113 D60 0.88698 0.00004 0.00000 0.00035 0.00035 0.88733 D61 -1.05940 0.00004 0.00000 0.00052 0.00052 -1.05888 D62 1.10462 0.00000 0.00000 0.00007 0.00007 1.10469 D63 -2.96438 -0.00004 0.00000 -0.00032 -0.00032 -2.96470 D64 3.06274 0.00005 0.00000 0.00054 0.00054 3.06328 D65 -1.05644 0.00000 0.00000 0.00009 0.00009 -1.05634 D66 1.15775 -0.00004 0.00000 -0.00029 -0.00029 1.15746 D67 1.01800 0.00005 0.00000 0.00049 0.00049 1.01849 D68 -3.10117 0.00000 0.00000 0.00004 0.00004 -3.10113 D69 -0.88699 -0.00004 0.00000 -0.00035 -0.00035 -0.88733 D70 -1.91075 -0.00002 0.00000 -0.00086 -0.00086 -1.91161 D71 1.22100 -0.00003 0.00000 -0.00051 -0.00051 1.22048 D72 2.55814 -0.00001 0.00000 -0.00053 -0.00053 2.55761 D73 -0.59330 -0.00001 0.00000 -0.00019 -0.00019 -0.59348 D74 0.33281 0.00001 0.00000 -0.00016 -0.00016 0.33265 D75 -2.81862 0.00001 0.00000 0.00019 0.00019 -2.81843 D76 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D77 -3.13072 0.00000 0.00000 -0.00038 -0.00038 -3.13110 D78 3.13071 0.00000 0.00000 0.00039 0.00039 3.13110 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.22100 0.00003 0.00000 0.00051 0.00051 -1.22049 D81 1.91075 0.00002 0.00000 0.00086 0.00086 1.91161 D82 0.59330 0.00001 0.00000 0.00018 0.00018 0.59348 D83 -2.55813 0.00001 0.00000 0.00053 0.00053 -2.55761 D84 2.81863 -0.00001 0.00000 -0.00020 -0.00020 2.81843 D85 -0.33281 -0.00001 0.00000 0.00016 0.00016 -0.33265 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.013110 0.001800 NO RMS Displacement 0.002897 0.001200 NO Predicted change in Energy=-2.055877D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947757 0.201558 0.002709 2 6 0 -0.947914 -1.355912 0.002690 3 6 0 -2.148046 -2.057613 0.605144 4 6 0 -3.150643 -1.242806 1.355289 5 6 0 -3.150509 0.088864 1.355304 6 6 0 -2.147752 0.903485 0.605172 7 1 0 -0.840592 0.569790 -1.046170 8 1 0 -0.840828 -1.724140 -1.046198 9 1 0 -3.894227 -1.833373 1.900665 10 1 0 -3.893975 0.679568 1.900693 11 8 0 -2.299841 -3.253254 0.477908 12 8 0 -2.299311 2.099159 0.477954 13 6 0 1.313461 -0.577407 0.290087 14 1 0 1.489045 -0.577411 -0.790556 15 1 0 2.294795 -0.577512 0.781558 16 6 0 0.365701 0.558068 0.797422 17 1 0 0.700769 1.590346 0.662714 18 6 0 0.147203 0.095606 2.240680 19 1 0 0.016156 0.786026 3.049492 20 6 0 0.365474 -1.712705 0.797393 21 1 0 0.700335 -2.745046 0.662659 22 6 0 0.147066 -1.250234 2.240663 23 1 0 0.015880 -1.940649 3.049457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557471 0.000000 3 C 2.628207 1.515141 0.000000 4 C 2.961143 2.587341 1.493930 0.000000 5 C 2.587340 2.961143 2.484962 1.331670 0.000000 6 C 1.515140 2.628207 2.961098 2.484961 1.493930 7 H 1.116793 2.195439 3.367420 3.793263 3.366613 8 H 2.195440 1.116792 2.132359 3.366611 3.793260 9 H 4.052761 3.537095 2.185820 1.095045 2.132025 10 H 3.537095 4.052761 3.495551 2.132025 1.095045 11 O 3.740277 2.377698 1.211936 2.352778 3.558541 12 O 2.377697 3.740277 4.161467 3.558540 2.352778 13 C 2.408834 2.408835 3.777870 4.637417 4.637417 14 H 2.678445 2.678446 4.167422 5.155008 5.155007 15 H 3.424573 3.424573 4.686219 5.515847 5.515847 16 C 1.576020 2.453672 3.632861 3.989867 3.590977 17 H 2.254324 3.440091 4.628894 4.831126 4.191237 18 C 2.493728 2.883537 3.546758 3.667567 3.414504 19 H 3.248633 3.847120 4.329537 4.124936 3.658425 20 C 2.453671 1.576021 2.544347 3.590979 3.989868 21 H 3.440090 2.254324 2.930724 4.191239 4.831128 22 C 2.883535 2.493727 2.931607 3.414502 3.667566 23 H 3.847119 3.248632 3.266638 3.658423 4.124936 6 7 8 9 10 6 C 0.000000 7 H 2.132358 0.000000 8 H 3.367416 2.293930 0.000000 9 H 3.495550 4.876856 4.244901 0.000000 10 H 2.185820 4.244904 4.876853 2.512941 0.000000 11 O 4.161468 4.366680 2.605726 2.565613 4.475787 12 O 1.211936 2.605722 4.366673 4.475787 2.565614 13 C 3.777872 2.782371 2.782376 5.593874 5.593874 14 H 4.167422 2.609333 2.609339 6.148149 6.148148 15 H 4.686223 3.806250 3.806256 6.413547 6.413547 16 C 2.544350 2.203205 3.172243 5.008306 4.401910 17 H 2.930727 2.517462 4.035185 5.862454 4.844975 18 C 2.931616 3.464675 3.884746 4.491072 4.097282 19 H 3.266649 4.189895 4.879553 4.844807 4.076787 20 C 3.632865 3.172239 2.203208 4.401911 5.008308 21 H 4.628897 4.035182 2.517464 4.844978 5.862456 22 C 3.546763 3.884743 3.464676 4.097279 4.491072 23 H 4.329542 4.879550 4.189895 4.076784 4.844807 11 12 13 14 15 11 O 0.000000 12 O 5.352413 0.000000 13 C 4.500154 4.500158 0.000000 14 H 4.808825 4.808824 1.094814 0.000000 15 H 5.325643 5.325650 1.097524 1.766571 0.000000 16 C 4.661908 3.095046 1.563632 2.252308 2.238570 17 H 5.700726 3.048526 2.283286 2.726269 2.693445 18 C 4.506690 3.620340 2.370215 3.382585 2.682214 19 H 5.319086 3.701150 3.340100 4.332935 3.492127 20 C 3.095039 4.661913 1.563631 2.252307 2.238570 21 H 3.048518 5.700729 2.283286 2.726269 2.693445 22 C 3.620324 4.506699 2.370215 3.382586 2.682216 23 H 3.701130 5.319096 3.340100 4.332936 3.492128 16 17 18 19 20 16 C 0.000000 17 H 1.093624 0.000000 18 C 1.531211 2.242913 0.000000 19 H 2.290407 2.610044 1.071462 0.000000 20 C 2.270774 3.322756 2.323942 3.381957 0.000000 21 H 3.322756 4.335392 3.296272 4.316659 1.093624 22 C 2.323942 3.296271 1.345840 2.194926 1.531212 23 H 3.381956 4.316658 2.194926 2.726675 2.290408 21 22 23 21 H 0.000000 22 C 2.242914 0.000000 23 H 2.610045 1.071462 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155193 -0.778740 -0.851832 2 6 0 -0.155213 0.778731 -0.851838 3 6 0 1.041057 1.480562 -0.241903 4 6 0 2.039048 0.665863 0.514475 5 6 0 2.039065 -0.665807 0.514479 6 6 0 1.041100 -1.480536 -0.241901 7 1 0 -0.255772 -1.146975 -1.901362 8 1 0 -0.255796 1.146956 -1.901370 9 1 0 2.779149 1.256509 1.064484 10 1 0 2.779182 -1.256432 1.064491 11 8 0 1.193507 2.676222 -0.368179 12 8 0 1.193586 -2.676191 -0.368180 13 6 0 -2.418249 -0.000034 -0.578559 14 1 0 -2.587088 -0.000041 -1.660275 15 1 0 -3.402629 -0.000046 -0.093218 16 6 0 -1.473543 -1.135407 -0.065330 17 1 0 -1.807647 -2.167721 -0.202134 18 6 0 -1.264104 -0.672932 1.379266 19 1 0 -1.138027 -1.363345 2.188874 20 6 0 -1.473573 1.135367 -0.065340 21 1 0 -1.807705 2.167671 -0.202151 22 6 0 -1.264120 0.672908 1.379261 23 1 0 -1.138061 1.363331 2.188863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0776422 1.0594608 0.6796410 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 439.8740224042 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\product2x2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000696 0.000021 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301880986864E-01 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9993 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 0.000120176 0.000090793 0.000319438 2 6 0.000120112 -0.000090717 0.000320222 3 6 -0.000249491 0.000129749 -0.000505316 4 6 0.000107863 -0.000020638 0.000153255 5 6 0.000107686 0.000020631 0.000152875 6 6 -0.000249237 -0.000129800 -0.000504782 7 1 -0.000003316 0.000045246 -0.000036600 8 1 -0.000003192 -0.000045316 -0.000036632 9 1 -0.000012724 0.000000792 -0.000011694 10 1 -0.000012716 -0.000000767 -0.000011688 11 8 0.000109054 -0.000022703 0.000180489 12 8 0.000109002 0.000022743 0.000180456 13 6 0.000043158 0.000000168 -0.000034429 14 1 0.000011277 -0.000000003 -0.000000081 15 1 -0.000000511 -0.000000006 -0.000007611 16 6 -0.000056031 -0.000038129 -0.000031479 17 1 -0.000014016 0.000000700 -0.000000813 18 6 -0.000028688 0.000032218 -0.000043144 19 1 0.000000052 -0.000003065 -0.000003513 20 6 -0.000056458 0.000038163 -0.000031289 21 1 -0.000014006 -0.000000695 -0.000000729 22 6 -0.000027992 -0.000032405 -0.000043434 23 1 -0.000000003 0.000003041 -0.000003500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505316 RMS 0.000126762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116151 RMS 0.000035463 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 8.54D-07 DEPred=-2.06D-06 R=-4.15D-01 Trust test=-4.15D-01 RLast= 1.72D-02 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00449 0.00678 0.00703 0.01040 0.01418 Eigenvalues --- 0.01601 0.01707 0.01713 0.01825 0.02183 Eigenvalues --- 0.02256 0.02835 0.02896 0.03871 0.03955 Eigenvalues --- 0.04153 0.04603 0.04610 0.05061 0.05327 Eigenvalues --- 0.05449 0.05598 0.05913 0.06755 0.07452 Eigenvalues --- 0.08502 0.09155 0.11571 0.12447 0.15996 Eigenvalues --- 0.15997 0.15999 0.16000 0.16249 0.18604 Eigenvalues --- 0.21774 0.22547 0.23013 0.23124 0.24988 Eigenvalues --- 0.24999 0.25107 0.26225 0.26572 0.28865 Eigenvalues --- 0.29940 0.30477 0.31891 0.31971 0.32403 Eigenvalues --- 0.32486 0.33943 0.34227 0.34233 0.34255 Eigenvalues --- 0.34396 0.34396 0.37023 0.37042 0.49296 Eigenvalues --- 0.56226 0.98844 0.99028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.35696808D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.41438 0.58562 Iteration 1 RMS(Cart)= 0.00068213 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94319 0.00005 0.00012 -0.00016 -0.00004 2.94316 R2 2.86320 -0.00007 -0.00006 0.00002 -0.00004 2.86316 R3 2.11043 0.00005 0.00001 0.00005 0.00006 2.11049 R4 2.97825 -0.00012 -0.00018 0.00014 -0.00005 2.97820 R5 2.86320 -0.00007 -0.00006 0.00002 -0.00004 2.86316 R6 2.11043 0.00005 0.00001 0.00005 0.00006 2.11049 R7 2.97825 -0.00012 -0.00018 0.00014 -0.00004 2.97820 R8 2.82312 -0.00002 0.00001 -0.00005 -0.00004 2.82308 R9 2.29023 -0.00001 0.00004 -0.00008 -0.00004 2.29019 R10 2.51649 -0.00002 0.00001 -0.00003 -0.00002 2.51647 R11 2.06933 0.00000 0.00003 -0.00005 -0.00002 2.06931 R12 2.82312 -0.00002 0.00001 -0.00005 -0.00004 2.82308 R13 2.06933 0.00000 0.00003 -0.00005 -0.00002 2.06931 R14 2.29023 -0.00001 0.00004 -0.00008 -0.00004 2.29019 R15 2.06890 0.00000 0.00004 -0.00006 -0.00003 2.06887 R16 2.07402 0.00000 0.00004 -0.00008 -0.00004 2.07398 R17 2.95484 0.00003 -0.00003 0.00010 0.00008 2.95491 R18 2.95483 0.00003 -0.00003 0.00011 0.00008 2.95491 R19 2.06665 0.00000 0.00001 -0.00002 -0.00001 2.06664 R20 2.89357 -0.00005 0.00008 -0.00020 -0.00012 2.89344 R21 2.02477 0.00000 0.00004 -0.00007 -0.00004 2.02473 R22 2.54327 0.00001 0.00002 -0.00002 0.00000 2.54327 R23 2.06665 0.00000 0.00001 -0.00002 -0.00001 2.06664 R24 2.89357 -0.00005 0.00008 -0.00020 -0.00012 2.89345 R25 2.02477 0.00000 0.00004 -0.00007 -0.00004 2.02473 A1 2.05240 -0.00001 -0.00008 -0.00012 -0.00020 2.05220 A2 1.90680 0.00002 0.00031 -0.00039 -0.00008 1.90672 A3 1.79907 0.00000 -0.00003 0.00005 0.00002 1.79910 A4 1.87203 -0.00001 0.00038 -0.00071 -0.00033 1.87170 A5 1.93345 0.00002 -0.00091 0.00175 0.00084 1.93429 A6 1.89550 -0.00001 0.00033 -0.00059 -0.00026 1.89524 A7 2.05240 -0.00001 -0.00008 -0.00012 -0.00020 2.05220 A8 1.90680 0.00002 0.00031 -0.00039 -0.00008 1.90672 A9 1.79907 0.00000 -0.00003 0.00005 0.00002 1.79910 A10 1.87203 -0.00001 0.00039 -0.00071 -0.00033 1.87170 A11 1.93344 0.00002 -0.00091 0.00175 0.00084 1.93429 A12 1.89551 -0.00001 0.00033 -0.00059 -0.00026 1.89524 A13 2.06991 0.00001 -0.00012 0.00003 -0.00009 2.06982 A14 2.11106 0.00000 0.00004 0.00004 0.00008 2.11114 A15 2.10219 -0.00001 0.00009 -0.00006 0.00003 2.10222 A16 2.14760 -0.00001 -0.00007 -0.00014 -0.00021 2.14739 A17 1.99506 0.00001 0.00005 0.00005 0.00010 1.99516 A18 2.14049 0.00000 0.00002 0.00009 0.00011 2.14060 A19 2.14760 -0.00001 -0.00007 -0.00014 -0.00021 2.14739 A20 2.14049 0.00000 0.00002 0.00009 0.00011 2.14060 A21 1.99506 0.00001 0.00005 0.00005 0.00010 1.99516 A22 2.06991 0.00001 -0.00012 0.00003 -0.00009 2.06982 A23 2.11106 0.00000 0.00004 0.00004 0.00008 2.11114 A24 2.10219 -0.00001 0.00009 -0.00006 0.00003 2.10222 A25 1.87403 -0.00001 0.00000 -0.00003 -0.00003 1.87400 A26 2.00146 0.00001 0.00002 -0.00001 0.00001 2.00147 A27 2.00146 0.00001 0.00002 -0.00001 0.00001 2.00147 A28 1.97875 0.00001 -0.00001 0.00002 0.00002 1.97877 A29 1.97875 0.00001 -0.00001 0.00002 0.00001 1.97877 A30 1.62533 -0.00003 -0.00003 0.00002 -0.00001 1.62532 A31 1.74901 0.00001 0.00025 -0.00042 -0.00017 1.74884 A32 1.98969 0.00000 0.00004 -0.00010 -0.00006 1.98963 A33 1.86298 -0.00003 -0.00057 0.00089 0.00032 1.86330 A34 2.04853 -0.00001 0.00004 -0.00002 0.00002 2.04856 A35 1.74466 0.00002 0.00019 -0.00027 -0.00009 1.74458 A36 2.03186 0.00000 0.00005 -0.00007 -0.00003 2.03183 A37 2.13453 0.00000 0.00004 -0.00006 -0.00003 2.13450 A38 1.87761 0.00000 -0.00003 0.00006 0.00003 1.87764 A39 2.27100 0.00000 -0.00001 0.00001 0.00000 2.27100 A40 1.74901 0.00001 0.00026 -0.00042 -0.00017 1.74884 A41 1.98969 0.00000 0.00004 -0.00010 -0.00006 1.98963 A42 1.86298 -0.00003 -0.00057 0.00090 0.00032 1.86330 A43 2.04853 -0.00001 0.00004 -0.00002 0.00002 2.04856 A44 1.74466 0.00002 0.00019 -0.00027 -0.00009 1.74458 A45 2.03186 0.00000 0.00005 -0.00007 -0.00003 2.03183 A46 1.87761 0.00000 -0.00003 0.00006 0.00003 1.87764 A47 2.27100 0.00000 -0.00001 0.00001 0.00000 2.27100 A48 2.13453 0.00000 0.00004 -0.00007 -0.00003 2.13450 D1 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 D2 2.13783 -0.00001 0.00072 -0.00137 -0.00065 2.13718 D3 -2.13220 -0.00002 0.00122 -0.00219 -0.00097 -2.13317 D4 -2.13785 0.00001 -0.00073 0.00139 0.00066 -2.13719 D5 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 D6 2.01315 -0.00001 0.00049 -0.00081 -0.00032 2.01283 D7 2.13219 0.00002 -0.00123 0.00221 0.00098 2.13317 D8 -2.01316 0.00001 -0.00050 0.00083 0.00033 -2.01283 D9 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 D10 0.16895 0.00008 0.00165 0.00148 0.00313 0.17208 D11 -2.96581 -0.00008 -0.00244 -0.00081 -0.00325 -2.96906 D12 2.32445 0.00008 0.00234 0.00027 0.00261 2.32707 D13 -0.81030 -0.00008 -0.00176 -0.00201 -0.00377 -0.81407 D14 -1.89275 0.00007 0.00246 0.00011 0.00257 -1.89018 D15 1.25569 -0.00009 -0.00163 -0.00218 -0.00381 1.25187 D16 0.64466 0.00001 -0.00012 0.00021 0.00010 0.64476 D17 2.84848 0.00001 0.00012 -0.00015 -0.00002 2.84845 D18 -1.16617 -0.00001 -0.00026 0.00042 0.00016 -1.16601 D19 2.85493 0.00000 -0.00074 0.00110 0.00035 2.85528 D20 -1.22444 0.00001 -0.00050 0.00074 0.00023 -1.22421 D21 1.04410 -0.00001 -0.00089 0.00131 0.00042 1.04452 D22 -1.37659 -0.00001 -0.00060 0.00089 0.00028 -1.37630 D23 0.82723 0.00000 -0.00036 0.00052 0.00017 0.82739 D24 3.09577 -0.00002 -0.00074 0.00109 0.00035 3.09612 D25 -0.16893 -0.00008 -0.00164 -0.00150 -0.00314 -0.17207 D26 2.96582 0.00008 0.00245 0.00079 0.00324 2.96906 D27 -2.32444 -0.00008 -0.00233 -0.00029 -0.00262 -2.32706 D28 0.81031 0.00008 0.00177 0.00199 0.00376 0.81407 D29 1.89276 -0.00007 -0.00245 -0.00012 -0.00258 1.89018 D30 -1.25568 0.00009 0.00165 0.00216 0.00381 -1.25187 D31 -0.64466 -0.00001 0.00013 -0.00023 -0.00010 -0.64476 D32 -2.84848 -0.00001 -0.00012 0.00014 0.00002 -2.84846 D33 1.16617 0.00001 0.00027 -0.00044 -0.00017 1.16600 D34 -2.85492 0.00000 0.00075 -0.00111 -0.00036 -2.85528 D35 1.22445 -0.00001 0.00051 -0.00075 -0.00024 1.22421 D36 -1.04409 0.00001 0.00090 -0.00132 -0.00043 -1.04452 D37 1.37659 0.00001 0.00061 -0.00090 -0.00029 1.37630 D38 -0.82723 0.00000 0.00037 -0.00054 -0.00017 -0.82740 D39 -3.09577 0.00002 0.00075 -0.00111 -0.00036 -3.09612 D40 0.17872 0.00009 0.00175 0.00157 0.00331 0.18203 D41 -2.97160 0.00007 0.00197 0.00094 0.00291 -2.96869 D42 -2.95607 -0.00008 -0.00233 -0.00070 -0.00303 -2.95910 D43 0.17680 -0.00009 -0.00211 -0.00134 -0.00344 0.17336 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D45 3.13215 -0.00001 0.00024 -0.00069 -0.00044 3.13171 D46 -3.13215 0.00001 -0.00025 0.00069 0.00044 -3.13170 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -0.17873 -0.00009 -0.00174 -0.00157 -0.00331 -0.18204 D49 2.95606 0.00008 0.00233 0.00071 0.00304 2.95909 D50 2.97159 -0.00007 -0.00197 -0.00093 -0.00290 2.96869 D51 -0.17681 0.00009 0.00210 0.00134 0.00344 -0.17336 D52 1.05888 0.00001 0.00030 -0.00049 -0.00019 1.05869 D53 -1.10469 0.00000 0.00004 -0.00004 0.00000 -1.10468 D54 2.96470 -0.00001 -0.00019 0.00028 0.00009 2.96479 D55 -3.06328 0.00001 0.00031 -0.00052 -0.00020 -3.06348 D56 1.05634 0.00000 0.00005 -0.00007 -0.00002 1.05632 D57 -1.15745 -0.00001 -0.00017 0.00025 0.00007 -1.15738 D58 -1.01849 0.00001 0.00028 -0.00047 -0.00019 -1.01868 D59 3.10113 0.00000 0.00002 -0.00003 0.00000 3.10113 D60 0.88733 -0.00002 -0.00020 0.00029 0.00008 0.88742 D61 -1.05888 -0.00001 -0.00030 0.00049 0.00019 -1.05869 D62 1.10469 0.00000 -0.00004 0.00004 0.00000 1.10469 D63 -2.96470 0.00001 0.00019 -0.00028 -0.00009 -2.96479 D64 3.06328 -0.00001 -0.00032 0.00052 0.00021 3.06349 D65 -1.05634 0.00000 -0.00005 0.00007 0.00002 -1.05632 D66 1.15746 0.00001 0.00017 -0.00024 -0.00007 1.15739 D67 1.01849 -0.00001 -0.00029 0.00048 0.00019 1.01868 D68 -3.10113 0.00000 -0.00002 0.00003 0.00001 -3.10112 D69 -0.88733 0.00002 0.00020 -0.00029 -0.00008 -0.88742 D70 -1.91161 0.00001 0.00050 -0.00084 -0.00034 -1.91195 D71 1.22048 0.00001 0.00030 -0.00049 -0.00018 1.22030 D72 2.55761 0.00000 0.00031 -0.00052 -0.00021 2.55739 D73 -0.59348 0.00000 0.00011 -0.00017 -0.00006 -0.59354 D74 0.33265 -0.00001 0.00009 -0.00025 -0.00016 0.33250 D75 -2.81843 -0.00001 -0.00011 0.00011 0.00000 -2.81844 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -3.13110 0.00000 0.00022 -0.00039 -0.00017 -3.13127 D78 3.13110 0.00000 -0.00023 0.00040 0.00017 3.13127 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.22049 -0.00001 -0.00030 0.00048 0.00018 -1.22030 D81 1.91161 -0.00001 -0.00050 0.00084 0.00034 1.91195 D82 0.59348 0.00000 -0.00010 0.00016 0.00006 0.59354 D83 -2.55761 0.00000 -0.00031 0.00052 0.00021 -2.55739 D84 2.81843 0.00001 0.00011 -0.00011 0.00000 2.81843 D85 -0.33265 0.00001 -0.00009 0.00025 0.00016 -0.33250 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003717 0.001800 NO RMS Displacement 0.000682 0.001200 YES Predicted change in Energy=-2.664477D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947812 0.201548 0.002327 2 6 0 -0.947968 -1.355903 0.002308 3 6 0 -2.149028 -2.057329 0.603177 4 6 0 -3.150316 -1.242802 1.355332 5 6 0 -3.150181 0.088855 1.355351 6 6 0 -2.148731 0.903201 0.603213 7 1 0 -0.839901 0.569706 -1.046533 8 1 0 -0.840132 -1.724057 -1.046561 9 1 0 -3.893040 -1.833465 1.901754 10 1 0 -3.892785 0.679654 1.901789 11 8 0 -2.299210 -3.253448 0.478739 12 8 0 -2.298675 2.099352 0.478801 13 6 0 1.313169 -0.577409 0.290298 14 1 0 1.488897 -0.577415 -0.790307 15 1 0 2.294431 -0.577513 0.781866 16 6 0 0.365314 0.558090 0.797528 17 1 0 0.700374 1.590372 0.662878 18 6 0 0.146824 0.095609 2.240711 19 1 0 0.015916 0.786021 3.049527 20 6 0 0.365085 -1.712727 0.797503 21 1 0 0.699936 -2.745074 0.662833 22 6 0 0.146685 -1.250230 2.240697 23 1 0 0.015636 -1.940633 3.049498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557451 0.000000 3 C 2.628016 1.515119 0.000000 4 C 2.961046 2.587238 1.493911 0.000000 5 C 2.587238 2.961046 2.484790 1.331657 0.000000 6 C 1.515119 2.628016 2.960530 2.484790 1.493912 7 H 1.116823 2.195385 3.366998 3.793700 3.367144 8 H 2.195385 1.116823 2.132115 3.367142 3.793700 9 H 4.052588 3.536864 2.185863 1.095033 2.132067 10 H 3.536864 4.052587 3.495448 2.132067 1.095033 11 O 3.740353 2.377712 1.211915 2.352763 3.558594 12 O 2.377712 3.740353 4.161233 3.558593 2.352764 13 C 2.408679 2.408679 3.778209 4.636782 4.636781 14 H 2.678172 2.678170 4.167306 5.154494 5.154494 15 H 3.424435 3.424435 4.686802 5.515137 5.515137 16 C 1.575997 2.453661 3.633195 3.989237 3.590272 17 H 2.254257 3.440047 4.629080 4.830546 4.190566 18 C 2.493955 2.883731 3.547900 3.666929 3.413817 19 H 3.248970 3.847396 4.330849 4.124493 3.657928 20 C 2.453661 1.575997 2.545049 3.590271 3.989233 21 H 3.440047 2.254257 2.931406 4.190562 4.830542 22 C 2.883727 2.493956 2.933117 3.413816 3.666921 23 H 3.847391 3.248971 3.268620 3.657925 4.124482 6 7 8 9 10 6 C 0.000000 7 H 2.132115 0.000000 8 H 3.366997 2.293763 0.000000 9 H 3.495448 4.877426 4.245560 0.000000 10 H 2.185863 4.245562 4.877426 2.513118 0.000000 11 O 4.161233 4.367212 2.606623 2.565466 4.475918 12 O 1.211915 2.606623 4.367211 4.475917 2.565467 13 C 3.778210 2.781853 2.781852 5.592770 5.592769 14 H 4.167309 2.608609 2.608607 6.147365 6.147366 15 H 4.686803 3.805679 3.805679 6.412204 6.412202 16 C 2.545051 2.203007 3.172059 5.007238 4.400634 17 H 2.931410 2.517200 4.034945 5.861478 4.843699 18 C 2.933117 3.464732 3.884768 4.489623 4.095658 19 H 3.268621 4.190099 4.879677 4.843452 4.075115 20 C 3.633193 3.172060 2.203010 4.400633 5.007233 21 H 4.629078 4.034947 2.517204 4.843695 5.861472 22 C 3.547894 3.884765 3.464734 4.095659 4.489613 23 H 4.330841 4.879674 4.190101 4.075113 4.843438 11 12 13 14 15 11 O 0.000000 12 O 5.352799 0.000000 13 C 4.499553 4.499555 0.000000 14 H 4.808470 4.808474 1.094800 0.000000 15 H 5.324852 5.324855 1.097503 1.766525 0.000000 16 C 4.661452 3.094174 1.563671 2.252339 2.238600 17 H 5.700351 3.047497 2.283333 2.726319 2.693493 18 C 4.505974 3.619361 2.370111 3.382483 2.682077 19 H 5.318465 3.700108 3.339933 4.332777 3.491869 20 C 3.094171 4.661451 1.563671 2.252338 2.238600 21 H 3.047492 5.700350 2.283333 2.726320 2.693493 22 C 3.619361 4.505969 2.370111 3.382484 2.682079 23 H 3.700108 5.318458 3.339933 4.332778 3.491870 16 17 18 19 20 16 C 0.000000 17 H 1.093619 0.000000 18 C 1.531145 2.242831 0.000000 19 H 2.290313 2.609896 1.071443 0.000000 20 C 2.270817 3.322801 2.323911 3.381903 0.000000 21 H 3.322801 4.335446 3.296226 4.316575 1.093619 22 C 2.323910 3.296226 1.345839 2.194909 1.531146 23 H 3.381902 4.316575 2.194909 2.726654 2.290313 21 22 23 21 H 0.000000 22 C 2.242832 0.000000 23 H 2.609897 1.071443 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155204 -0.778725 -0.852125 2 6 0 -0.155197 0.778726 -0.852126 3 6 0 1.042004 1.480261 -0.243731 4 6 0 2.038636 0.665821 0.514677 5 6 0 2.038629 -0.665836 0.514680 6 6 0 1.041993 -1.480269 -0.243731 7 1 0 -0.256501 -1.146880 -1.901646 8 1 0 -0.256491 1.146883 -1.901646 9 1 0 2.777863 1.256549 1.065751 10 1 0 2.777850 -1.256569 1.065755 11 8 0 1.192848 2.676396 -0.367212 12 8 0 1.192829 -2.676404 -0.367214 13 6 0 -2.418020 0.000012 -0.578326 14 1 0 -2.586971 0.000014 -1.660011 15 1 0 -3.402345 0.000015 -0.092919 16 6 0 -1.473255 -1.135402 -0.065177 17 1 0 -1.807364 -2.167715 -0.201936 18 6 0 -1.263860 -0.672918 1.379353 19 1 0 -1.137959 -1.363327 2.188966 20 6 0 -1.473244 1.135414 -0.065173 21 1 0 -1.807343 2.167731 -0.201928 22 6 0 -1.263851 0.672921 1.379355 23 1 0 -1.137942 1.363327 2.188970 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0775540 1.0596710 0.6797376 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 439.8815557697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\product2x2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000007 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301899918004E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9993 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 0.000004148 0.000069900 0.000089358 2 6 0.000004108 -0.000069862 0.000090179 3 6 0.000151898 0.000017014 0.000133557 4 6 -0.000041536 0.000001696 -0.000054261 5 6 -0.000041704 -0.000001639 -0.000054680 6 6 0.000152124 -0.000016930 0.000133846 7 1 0.000016510 0.000039881 -0.000048947 8 1 0.000016715 -0.000039974 -0.000049086 9 1 0.000012970 -0.000003151 0.000019114 10 1 0.000012994 0.000003165 0.000019121 11 8 -0.000022674 -0.000019333 -0.000047834 12 8 -0.000022708 0.000019203 -0.000047830 13 6 0.000039878 0.000000090 -0.000041700 14 1 0.000015147 -0.000000008 -0.000005976 15 1 0.000005290 0.000000004 -0.000001118 16 6 -0.000078844 -0.000026836 -0.000041300 17 1 -0.000013356 0.000006750 -0.000002150 18 6 -0.000050629 0.000029879 -0.000029911 19 1 -0.000008832 0.000003317 0.000006563 20 6 -0.000079211 0.000026994 -0.000041299 21 1 -0.000013390 -0.000006655 -0.000002073 22 6 -0.000050008 -0.000030175 -0.000030121 23 1 -0.000008890 -0.000003329 0.000006546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152124 RMS 0.000048784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154195 RMS 0.000027710 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= -1.89D-06 DEPred=-2.66D-06 R= 7.11D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 2.5227D-01 4.3866D-02 Trust test= 7.11D-01 RLast= 1.46D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 0 Eigenvalues --- 0.00449 0.00678 0.00709 0.01048 0.01418 Eigenvalues --- 0.01607 0.01694 0.01713 0.01825 0.02256 Eigenvalues --- 0.02757 0.02896 0.03153 0.03871 0.04153 Eigenvalues --- 0.04264 0.04610 0.04692 0.05080 0.05327 Eigenvalues --- 0.05449 0.05539 0.05873 0.06756 0.07464 Eigenvalues --- 0.08499 0.09438 0.11523 0.12447 0.15996 Eigenvalues --- 0.15996 0.15999 0.16001 0.16251 0.18848 Eigenvalues --- 0.21771 0.22547 0.23012 0.23148 0.24992 Eigenvalues --- 0.25000 0.25114 0.26572 0.27838 0.28783 Eigenvalues --- 0.29936 0.31074 0.31891 0.32399 0.32458 Eigenvalues --- 0.32802 0.33954 0.34233 0.34234 0.34276 Eigenvalues --- 0.34396 0.34398 0.37041 0.37042 0.49310 Eigenvalues --- 0.56271 0.98920 0.99028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.80711691D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.56083 0.18522 0.25394 Iteration 1 RMS(Cart)= 0.00055913 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94316 0.00006 0.00007 0.00014 0.00021 2.94337 R2 2.86316 -0.00007 -0.00001 -0.00013 -0.00014 2.86302 R3 2.11049 0.00006 -0.00002 0.00013 0.00011 2.11060 R4 2.97820 -0.00015 -0.00006 -0.00032 -0.00038 2.97783 R5 2.86316 -0.00007 -0.00001 -0.00013 -0.00014 2.86302 R6 2.11049 0.00006 -0.00002 0.00013 0.00011 2.11060 R7 2.97820 -0.00015 -0.00006 -0.00032 -0.00038 2.97783 R8 2.82308 0.00001 0.00002 0.00000 0.00002 2.82310 R9 2.29019 0.00003 0.00004 -0.00001 0.00002 2.29021 R10 2.51647 0.00002 0.00001 0.00000 0.00002 2.51648 R11 2.06931 0.00000 0.00002 -0.00001 0.00001 2.06932 R12 2.82308 0.00001 0.00002 0.00000 0.00002 2.82310 R13 2.06931 0.00000 0.00002 -0.00001 0.00001 2.06932 R14 2.29019 0.00003 0.00004 -0.00001 0.00002 2.29021 R15 2.06887 0.00001 0.00003 -0.00001 0.00002 2.06889 R16 2.07398 0.00000 0.00004 -0.00002 0.00002 2.07400 R17 2.95491 0.00005 -0.00005 0.00009 0.00005 2.95496 R18 2.95491 0.00005 -0.00005 0.00009 0.00005 2.95496 R19 2.06664 0.00000 0.00001 0.00000 0.00001 2.06664 R20 2.89344 -0.00002 0.00009 -0.00011 -0.00002 2.89342 R21 2.02473 0.00001 0.00003 -0.00001 0.00002 2.02475 R22 2.54327 0.00002 0.00001 0.00002 0.00003 2.54330 R23 2.06664 0.00000 0.00001 0.00000 0.00000 2.06664 R24 2.89345 -0.00002 0.00009 -0.00011 -0.00002 2.89343 R25 2.02473 0.00001 0.00003 -0.00001 0.00002 2.02475 A1 2.05220 0.00001 0.00005 -0.00002 0.00003 2.05223 A2 1.90672 0.00000 0.00017 0.00009 0.00026 1.90698 A3 1.79910 0.00000 -0.00002 0.00000 -0.00002 1.79907 A4 1.87170 0.00001 0.00031 -0.00014 0.00017 1.87187 A5 1.93429 -0.00004 -0.00076 0.00025 -0.00052 1.93377 A6 1.89524 0.00001 0.00026 -0.00018 0.00008 1.89532 A7 2.05220 0.00001 0.00005 -0.00002 0.00003 2.05223 A8 1.90672 0.00000 0.00017 0.00009 0.00026 1.90698 A9 1.79910 0.00000 -0.00002 0.00000 -0.00002 1.79907 A10 1.87170 0.00001 0.00031 -0.00014 0.00017 1.87187 A11 1.93429 -0.00004 -0.00076 0.00025 -0.00051 1.93377 A12 1.89524 0.00001 0.00026 -0.00018 0.00008 1.89532 A13 2.06982 -0.00001 -0.00001 0.00003 0.00002 2.06984 A14 2.11114 0.00000 -0.00002 -0.00001 -0.00003 2.11111 A15 2.10222 0.00001 0.00003 -0.00001 0.00001 2.10224 A16 2.14739 0.00000 0.00006 -0.00002 0.00004 2.14743 A17 1.99516 0.00000 -0.00002 0.00000 -0.00002 1.99514 A18 2.14060 0.00000 -0.00004 0.00002 -0.00002 2.14058 A19 2.14739 0.00000 0.00006 -0.00002 0.00004 2.14743 A20 2.14060 0.00000 -0.00004 0.00002 -0.00002 2.14058 A21 1.99516 0.00000 -0.00002 0.00000 -0.00002 1.99514 A22 2.06982 -0.00001 -0.00001 0.00003 0.00002 2.06984 A23 2.11114 0.00000 -0.00002 -0.00001 -0.00003 2.11111 A24 2.10222 0.00001 0.00003 -0.00001 0.00001 2.10224 A25 1.87400 -0.00001 0.00001 -0.00005 -0.00003 1.87397 A26 2.00147 0.00001 0.00001 0.00006 0.00006 2.00153 A27 2.00147 0.00001 0.00001 0.00006 0.00006 2.00153 A28 1.97877 0.00001 -0.00001 0.00001 -0.00001 1.97876 A29 1.97877 0.00001 -0.00001 0.00001 -0.00001 1.97876 A30 1.62532 -0.00003 -0.00001 -0.00007 -0.00008 1.62524 A31 1.74884 0.00002 0.00018 0.00000 0.00018 1.74903 A32 1.98963 0.00001 0.00004 -0.00008 -0.00003 1.98960 A33 1.86330 -0.00006 -0.00039 -0.00008 -0.00047 1.86283 A34 2.04856 -0.00001 0.00001 0.00008 0.00009 2.04865 A35 1.74458 0.00003 0.00012 0.00008 0.00020 1.74478 A36 2.03183 0.00001 0.00003 0.00000 0.00003 2.03187 A37 2.13450 0.00000 0.00003 -0.00001 0.00002 2.13452 A38 1.87764 0.00000 -0.00003 0.00001 -0.00002 1.87762 A39 2.27100 0.00000 0.00000 0.00000 0.00000 2.27099 A40 1.74884 0.00002 0.00018 0.00000 0.00019 1.74903 A41 1.98963 0.00001 0.00004 -0.00008 -0.00003 1.98960 A42 1.86330 -0.00006 -0.00039 -0.00008 -0.00047 1.86283 A43 2.04856 -0.00001 0.00001 0.00008 0.00009 2.04865 A44 1.74458 0.00003 0.00012 0.00008 0.00020 1.74478 A45 2.03183 0.00001 0.00003 0.00000 0.00003 2.03187 A46 1.87764 0.00000 -0.00003 0.00001 -0.00002 1.87762 A47 2.27100 0.00000 0.00000 0.00000 0.00000 2.27099 A48 2.13450 0.00000 0.00003 -0.00001 0.00002 2.13452 D1 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 D2 2.13718 0.00003 0.00060 -0.00013 0.00047 2.13765 D3 -2.13317 0.00004 0.00096 -0.00030 0.00065 -2.13251 D4 -2.13719 -0.00003 -0.00061 0.00013 -0.00047 -2.13766 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.01283 0.00001 0.00035 -0.00017 0.00018 2.01301 D7 2.13317 -0.00004 -0.00097 0.00030 -0.00066 2.13251 D8 -2.01283 -0.00001 -0.00036 0.00017 -0.00019 -2.01302 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.17208 -0.00003 -0.00066 0.00006 -0.00059 0.17148 D11 -2.96906 0.00001 0.00037 0.00011 0.00048 -2.96857 D12 2.32707 0.00000 -0.00013 0.00005 -0.00008 2.32698 D13 -0.81407 0.00003 0.00089 0.00010 0.00099 -0.81307 D14 -1.89018 -0.00001 -0.00006 -0.00011 -0.00017 -1.89035 D15 1.25187 0.00003 0.00097 -0.00006 0.00090 1.25278 D16 0.64476 0.00000 -0.00009 0.00004 -0.00005 0.64470 D17 2.84845 0.00001 0.00006 0.00010 0.00017 2.84862 D18 -1.16601 -0.00002 -0.00018 -0.00002 -0.00021 -1.16621 D19 2.85528 0.00000 -0.00048 0.00016 -0.00032 2.85496 D20 -1.22421 0.00001 -0.00032 0.00022 -0.00010 -1.22431 D21 1.04452 -0.00002 -0.00057 0.00009 -0.00048 1.04404 D22 -1.37630 -0.00001 -0.00039 0.00002 -0.00037 -1.37667 D23 0.82739 0.00000 -0.00023 0.00008 -0.00015 0.82725 D24 3.09612 -0.00003 -0.00048 -0.00005 -0.00052 3.09560 D25 -0.17207 0.00003 0.00067 -0.00007 0.00060 -0.17148 D26 2.96906 -0.00001 -0.00036 -0.00012 -0.00048 2.96858 D27 -2.32706 0.00000 0.00014 -0.00006 0.00008 -2.32698 D28 0.81407 -0.00003 -0.00089 -0.00010 -0.00099 0.81308 D29 1.89018 0.00001 0.00007 0.00011 0.00018 1.89036 D30 -1.25187 -0.00003 -0.00096 0.00006 -0.00090 -1.25277 D31 -0.64476 0.00000 0.00010 -0.00004 0.00006 -0.64470 D32 -2.84846 -0.00001 -0.00006 -0.00010 -0.00016 -2.84862 D33 1.16600 0.00002 0.00019 0.00002 0.00021 1.16622 D34 -2.85528 0.00000 0.00049 -0.00016 0.00033 -2.85495 D35 1.22421 -0.00001 0.00033 -0.00022 0.00011 1.22431 D36 -1.04452 0.00002 0.00058 -0.00009 0.00048 -1.04404 D37 1.37630 0.00001 0.00039 -0.00002 0.00037 1.37667 D38 -0.82740 0.00000 0.00023 -0.00008 0.00015 -0.82724 D39 -3.09612 0.00003 0.00048 0.00005 0.00053 -3.09559 D40 0.18203 -0.00003 -0.00070 0.00007 -0.00063 0.18141 D41 -2.96869 -0.00001 -0.00042 0.00030 -0.00013 -2.96882 D42 -2.95910 0.00001 0.00032 0.00012 0.00044 -2.95866 D43 0.17336 0.00003 0.00060 0.00034 0.00094 0.17430 D44 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D45 3.13171 0.00002 0.00030 0.00024 0.00054 3.13225 D46 -3.13170 -0.00002 -0.00030 -0.00024 -0.00054 -3.13225 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -0.18204 0.00003 0.00070 -0.00007 0.00063 -0.18141 D49 2.95909 -0.00001 -0.00032 -0.00012 -0.00044 2.95865 D50 2.96869 0.00001 0.00042 -0.00029 0.00013 2.96881 D51 -0.17336 -0.00003 -0.00060 -0.00034 -0.00094 -0.17431 D52 1.05869 0.00003 0.00021 0.00001 0.00022 1.05891 D53 -1.10468 0.00000 0.00002 0.00006 0.00008 -1.10461 D54 2.96479 -0.00003 -0.00012 -0.00005 -0.00017 2.96462 D55 -3.06348 0.00003 0.00023 0.00000 0.00022 -3.06326 D56 1.05632 0.00000 0.00003 0.00005 0.00008 1.05640 D57 -1.15738 -0.00002 -0.00011 -0.00007 -0.00017 -1.15756 D58 -1.01868 0.00002 0.00021 -0.00003 0.00018 -1.01851 D59 3.10113 0.00000 0.00001 0.00002 0.00003 3.10115 D60 0.88742 -0.00003 -0.00013 -0.00010 -0.00022 0.88720 D61 -1.05869 -0.00003 -0.00021 -0.00001 -0.00022 -1.05892 D62 1.10469 0.00000 -0.00002 -0.00006 -0.00008 1.10461 D63 -2.96479 0.00003 0.00012 0.00005 0.00017 -2.96462 D64 3.06349 -0.00003 -0.00023 0.00000 -0.00023 3.06326 D65 -1.05632 0.00000 -0.00003 -0.00005 -0.00008 -1.05640 D66 1.15739 0.00002 0.00011 0.00006 0.00017 1.15756 D67 1.01868 -0.00002 -0.00021 0.00003 -0.00018 1.01851 D68 -3.10112 0.00000 -0.00001 -0.00002 -0.00003 -3.10116 D69 -0.88742 0.00003 0.00012 0.00009 0.00022 -0.88720 D70 -1.91195 0.00002 0.00037 0.00008 0.00044 -1.91151 D71 1.22030 0.00002 0.00021 0.00004 0.00025 1.22055 D72 2.55739 0.00001 0.00023 0.00007 0.00030 2.55769 D73 -0.59354 0.00001 0.00007 0.00003 0.00010 -0.59344 D74 0.33250 -0.00001 0.00011 -0.00010 0.00001 0.33251 D75 -2.81844 -0.00001 -0.00005 -0.00014 -0.00018 -2.81862 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -3.13127 0.00000 0.00017 0.00005 0.00022 -3.13105 D78 3.13127 0.00000 -0.00017 -0.00005 -0.00022 3.13105 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.22030 -0.00002 -0.00021 -0.00003 -0.00024 -1.22055 D81 1.91195 -0.00002 -0.00037 -0.00008 -0.00044 1.91151 D82 0.59354 -0.00001 -0.00007 -0.00002 -0.00009 0.59344 D83 -2.55739 -0.00001 -0.00023 -0.00007 -0.00029 -2.55769 D84 2.81843 0.00001 0.00005 0.00014 0.00019 2.81863 D85 -0.33250 0.00001 -0.00011 0.00010 -0.00001 -0.33250 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003062 0.001800 NO RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-4.102079D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947673 0.201604 0.002069 2 6 0 -0.947829 -1.355959 0.002051 3 6 0 -2.148454 -2.057394 0.603596 4 6 0 -3.149738 -1.242804 1.355707 5 6 0 -3.149604 0.088862 1.355722 6 6 0 -2.148158 0.903267 0.603627 7 1 0 -0.839893 0.570054 -1.046766 8 1 0 -0.840126 -1.724406 -1.046792 9 1 0 -3.892191 -1.833454 1.902522 10 1 0 -3.891938 0.679649 1.902551 11 8 0 -2.298899 -3.253454 0.478789 12 8 0 -2.298366 2.099358 0.478840 13 6 0 1.313312 -0.577408 0.290294 14 1 0 1.489457 -0.577412 -0.790254 15 1 0 2.294409 -0.577512 0.782209 16 6 0 0.365242 0.558065 0.797259 17 1 0 0.700212 1.590398 0.662752 18 6 0 0.145875 0.095613 2.240307 19 1 0 0.014295 0.786027 3.049027 20 6 0 0.365015 -1.712702 0.797232 21 1 0 0.699777 -2.745099 0.662700 22 6 0 0.145741 -1.250241 2.240292 23 1 0 0.014024 -1.940648 3.048994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557563 0.000000 3 C 2.628076 1.515047 0.000000 4 C 2.961038 2.587198 1.493921 0.000000 5 C 2.587197 2.961037 2.484836 1.331665 0.000000 6 C 1.515047 2.628075 2.960661 2.484836 1.493921 7 H 1.116883 2.195721 3.367419 3.793905 3.367234 8 H 2.195721 1.116882 2.132225 3.367232 3.793903 9 H 4.052576 3.536814 2.185859 1.095039 2.132070 10 H 3.536814 4.052576 3.495486 2.132070 1.095039 11 O 3.740387 2.377636 1.211928 2.352791 3.558621 12 O 2.377636 3.740386 4.161325 3.558620 2.352791 13 C 2.408731 2.408731 3.777875 4.636451 4.636451 14 H 2.678478 2.678478 4.167440 5.154612 5.154612 15 H 3.424432 3.424432 4.686255 5.514549 5.514549 16 C 1.575797 2.453569 3.632740 3.988745 3.589733 17 H 2.254057 3.439998 4.628691 4.830045 4.189977 18 C 2.493349 2.883234 3.546577 3.665371 3.412143 19 H 3.248212 3.846797 4.329280 4.122450 3.655623 20 C 2.453569 1.575798 2.544373 3.589734 3.988746 21 H 3.439998 2.254058 2.930674 4.189978 4.830047 22 C 2.883235 2.493350 2.931484 3.412144 3.665373 23 H 3.846798 3.248213 3.266484 3.655626 4.122454 6 7 8 9 10 6 C 0.000000 7 H 2.132225 0.000000 8 H 3.367416 2.294460 0.000000 9 H 3.495486 4.877671 4.245638 0.000000 10 H 2.185859 4.245640 4.877669 2.513103 0.000000 11 O 4.161326 4.367520 2.606415 2.565540 4.475954 12 O 1.211928 2.606413 4.367515 4.475954 2.565541 13 C 3.777876 2.782210 2.782212 5.592334 5.592333 14 H 4.167439 2.609281 2.609284 6.147424 6.147423 15 H 4.686256 3.806035 3.806038 6.411436 6.411435 16 C 2.544374 2.202935 3.172241 5.006667 4.400004 17 H 2.930675 2.517037 4.035234 5.860884 4.842975 18 C 2.931487 3.464345 3.884545 4.487914 4.093789 19 H 3.266486 4.189487 4.879349 4.841156 4.072393 20 C 3.632742 3.172240 2.202936 4.400006 5.006668 21 H 4.628693 4.035232 2.517038 4.842977 5.860885 22 C 3.546581 3.884546 3.464345 4.093791 4.487916 23 H 4.329285 4.879350 4.189487 4.072396 4.841160 11 12 13 14 15 11 O 0.000000 12 O 5.352812 0.000000 13 C 4.499425 4.499427 0.000000 14 H 4.808670 4.808669 1.094811 0.000000 15 H 5.324585 5.324589 1.097511 1.766519 0.000000 16 C 4.661196 3.093830 1.563697 2.252413 2.238626 17 H 5.700123 3.047020 2.283418 2.726451 2.693616 18 C 4.505121 3.618297 2.370320 3.382673 2.682414 19 H 5.317367 3.698527 3.340210 4.333030 3.492366 20 C 3.093826 4.661199 1.563697 2.252413 2.238626 21 H 3.047016 5.700126 2.283418 2.726451 2.693617 22 C 3.618289 4.505129 2.370320 3.382673 2.682414 23 H 3.698517 5.317377 3.340210 4.333029 3.492365 16 17 18 19 20 16 C 0.000000 17 H 1.093621 0.000000 18 C 1.531134 2.242845 0.000000 19 H 2.290325 2.609943 1.071453 0.000000 20 C 2.270768 3.322787 2.323896 3.381898 0.000000 21 H 3.322788 4.335498 3.296255 4.316630 1.093621 22 C 2.323896 3.296255 1.345854 2.194930 1.531135 23 H 3.381898 4.316630 2.194930 2.726675 2.290325 21 22 23 21 H 0.000000 22 C 2.242845 0.000000 23 H 2.609942 1.071453 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155562 -0.778785 -0.852315 2 6 0 -0.155576 0.778778 -0.852318 3 6 0 1.041402 1.480340 -0.243696 4 6 0 2.038322 0.665852 0.514302 5 6 0 2.038334 -0.665813 0.514304 6 6 0 1.041431 -1.480321 -0.243694 7 1 0 -0.257112 -1.147236 -1.901771 8 1 0 -0.257131 1.147224 -1.901776 9 1 0 2.777472 1.256578 1.065492 10 1 0 2.777494 -1.256524 1.065496 11 8 0 1.192449 2.676417 -0.367602 12 8 0 1.192504 -2.676395 -0.367602 13 6 0 -2.418293 -0.000024 -0.577426 14 1 0 -2.588060 -0.000028 -1.658994 15 1 0 -3.402274 -0.000032 -0.091306 16 6 0 -1.473105 -1.135398 -0.064887 17 1 0 -1.807162 -2.167766 -0.201377 18 6 0 -1.262304 -0.672935 1.379434 19 1 0 -1.135422 -1.363343 2.188910 20 6 0 -1.473127 1.135370 -0.064893 21 1 0 -1.807203 2.167732 -0.201388 22 6 0 -1.262319 0.672919 1.379431 23 1 0 -1.135450 1.363333 2.188903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0775477 1.0600881 0.6798956 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 439.9038159378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\efr114\gaussian yr 3\experiment 2\otherstero\product2x2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000172 -0.000007 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.301904066637E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 0.9993 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 -0.000002862 0.000012845 0.000019631 2 6 -0.000002851 -0.000012886 0.000019866 3 6 0.000001618 0.000016343 -0.000001899 4 6 -0.000003685 0.000000521 0.000005417 5 6 -0.000003652 -0.000000513 0.000005384 6 6 0.000001548 -0.000016347 -0.000001951 7 1 -0.000001556 0.000003965 -0.000023019 8 1 -0.000001470 -0.000004033 -0.000023144 9 1 0.000000098 -0.000000185 -0.000000486 10 1 0.000000073 0.000000196 -0.000000511 11 8 -0.000003996 -0.000015817 -0.000001988 12 8 -0.000003962 0.000015847 -0.000001911 13 6 0.000016350 0.000000076 0.000000788 14 1 0.000000811 -0.000000005 0.000004302 15 1 -0.000002352 -0.000000008 0.000000066 16 6 -0.000002570 -0.000009750 -0.000014074 17 1 0.000007239 0.000004818 0.000000307 18 6 -0.000000057 0.000004311 0.000010159 19 1 -0.000001546 -0.000000356 0.000003398 20 6 -0.000002581 0.000009759 -0.000014084 21 1 0.000007232 -0.000004821 0.000000283 22 6 -0.000000292 -0.000004323 0.000010030 23 1 -0.000001538 0.000000364 0.000003433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023144 RMS 0.000008268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022923 RMS 0.000004298 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= -4.15D-07 DEPred=-4.10D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.83D-03 DXMaxT set to 1.50D-01 ITU= 0 1 -1 0 Eigenvalues --- 0.00449 0.00678 0.00702 0.01047 0.01418 Eigenvalues --- 0.01606 0.01698 0.01713 0.01825 0.02256 Eigenvalues --- 0.02798 0.02896 0.03152 0.03871 0.04153 Eigenvalues --- 0.04263 0.04610 0.04817 0.05062 0.05327 Eigenvalues --- 0.05449 0.05620 0.05930 0.06754 0.07500 Eigenvalues --- 0.08501 0.09409 0.11308 0.12447 0.15994 Eigenvalues --- 0.15996 0.15999 0.16000 0.16248 0.18956 Eigenvalues --- 0.21771 0.22547 0.23013 0.23116 0.24957 Eigenvalues --- 0.25000 0.25048 0.26572 0.27782 0.29335 Eigenvalues --- 0.29937 0.30998 0.31890 0.31912 0.32400 Eigenvalues --- 0.32844 0.33963 0.34231 0.34233 0.34296 Eigenvalues --- 0.34396 0.34524 0.37028 0.37042 0.49298 Eigenvalues --- 0.56257 0.98893 0.99028 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.90486 0.04137 0.01851 0.03526 Iteration 1 RMS(Cart)= 0.00008525 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94337 0.00001 -0.00001 0.00006 0.00005 2.94341 R2 2.86302 0.00000 0.00001 0.00000 0.00001 2.86303 R3 2.11060 0.00002 -0.00001 0.00008 0.00007 2.11067 R4 2.97783 0.00001 0.00003 0.00000 0.00002 2.97785 R5 2.86302 0.00000 0.00001 0.00000 0.00001 2.86304 R6 2.11060 0.00002 -0.00001 0.00008 0.00007 2.11067 R7 2.97783 0.00001 0.00003 0.00000 0.00002 2.97785 R8 2.82310 0.00001 0.00000 0.00001 0.00001 2.82312 R9 2.29021 0.00002 0.00000 0.00001 0.00002 2.29023 R10 2.51648 0.00000 0.00000 0.00000 0.00000 2.51648 R11 2.06932 0.00000 0.00000 0.00000 0.00000 2.06932 R12 2.82310 0.00001 0.00000 0.00001 0.00001 2.82312 R13 2.06932 0.00000 0.00000 0.00000 0.00000 2.06932 R14 2.29021 0.00002 0.00000 0.00001 0.00002 2.29023 R15 2.06889 0.00000 0.00000 -0.00001 -0.00001 2.06888 R16 2.07400 0.00000 0.00000 -0.00001 -0.00001 2.07399 R17 2.95496 0.00000 -0.00001 0.00001 0.00000 2.95496 R18 2.95496 0.00000 -0.00001 0.00002 0.00000 2.95496 R19 2.06664 0.00001 0.00000 0.00002 0.00002 2.06666 R20 2.89342 0.00001 0.00001 0.00003 0.00004 2.89347 R21 2.02475 0.00000 0.00000 0.00000 0.00001 2.02476 R22 2.54330 0.00000 0.00000 0.00001 0.00001 2.54331 R23 2.06664 0.00001 0.00000 0.00002 0.00002 2.06666 R24 2.89343 0.00001 0.00001 0.00003 0.00004 2.89347 R25 2.02475 0.00000 0.00000 0.00000 0.00001 2.02476 A1 2.05223 0.00000 0.00000 -0.00002 -0.00002 2.05222 A2 1.90698 0.00000 0.00000 -0.00002 -0.00002 1.90696 A3 1.79907 0.00000 0.00000 -0.00001 -0.00001 1.79906 A4 1.87187 0.00000 0.00002 -0.00002 0.00000 1.87188 A5 1.93377 0.00000 -0.00005 0.00005 0.00000 1.93377 A6 1.89532 0.00000 0.00003 0.00003 0.00005 1.89537 A7 2.05223 0.00000 0.00000 -0.00002 -0.00002 2.05222 A8 1.90698 0.00000 0.00000 -0.00002 -0.00002 1.90696 A9 1.79907 0.00000 0.00000 -0.00001 -0.00001 1.79906 A10 1.87187 0.00000 0.00002 -0.00002 0.00001 1.87188 A11 1.93377 0.00000 -0.00005 0.00005 0.00000 1.93377 A12 1.89532 0.00000 0.00003 0.00003 0.00005 1.89537 A13 2.06984 0.00000 0.00000 0.00001 0.00001 2.06985 A14 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A15 2.10224 0.00000 0.00000 -0.00001 -0.00001 2.10223 A16 2.14743 0.00000 0.00000 -0.00001 -0.00001 2.14742 A17 1.99514 0.00000 0.00000 0.00000 0.00000 1.99514 A18 2.14058 0.00000 0.00000 0.00001 0.00001 2.14059 A19 2.14743 0.00000 0.00000 -0.00001 -0.00001 2.14742 A20 2.14058 0.00000 0.00000 0.00001 0.00001 2.14059 A21 1.99514 0.00000 0.00000 0.00000 0.00000 1.99514 A22 2.06984 0.00000 0.00000 0.00001 0.00001 2.06985 A23 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A24 2.10224 0.00000 0.00000 -0.00001 -0.00001 2.10223 A25 1.87397 0.00000 0.00000 0.00000 0.00000 1.87397 A26 2.00153 0.00000 0.00000 0.00002 0.00001 2.00154 A27 2.00153 0.00000 0.00000 0.00002 0.00001 2.00154 A28 1.97876 0.00000 0.00000 -0.00001 -0.00001 1.97876 A29 1.97876 0.00000 0.00000 -0.00001 -0.00001 1.97876 A30 1.62524 0.00000 0.00001 -0.00002 -0.00002 1.62522 A31 1.74903 0.00001 0.00001 0.00006 0.00007 1.74910 A32 1.98960 0.00000 0.00001 0.00002 0.00003 1.98962 A33 1.86283 0.00000 -0.00001 -0.00002 -0.00003 1.86281 A34 2.04865 0.00000 -0.00001 -0.00003 -0.00004 2.04861 A35 1.74478 0.00000 0.00000 -0.00001 -0.00001 1.74476 A36 2.03187 0.00000 0.00000 -0.00002 -0.00001 2.03185 A37 2.13452 0.00000 0.00000 0.00002 0.00002 2.13454 A38 1.87762 0.00000 0.00000 -0.00001 -0.00001 1.87761 A39 2.27099 0.00000 0.00000 -0.00001 -0.00001 2.27098 A40 1.74903 0.00001 0.00001 0.00006 0.00007 1.74910 A41 1.98960 0.00000 0.00001 0.00002 0.00003 1.98962 A42 1.86283 0.00000 -0.00001 -0.00002 -0.00003 1.86281 A43 2.04865 0.00000 -0.00001 -0.00003 -0.00004 2.04861 A44 1.74478 0.00000 0.00000 -0.00001 -0.00001 1.74476 A45 2.03187 0.00000 0.00000 -0.00002 -0.00001 2.03185 A46 1.87762 0.00000 0.00000 -0.00001 -0.00001 1.87761 A47 2.27099 0.00000 0.00000 -0.00001 -0.00001 2.27098 A48 2.13452 0.00000 0.00000 0.00002 0.00002 2.13454 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.13765 0.00000 0.00003 -0.00006 -0.00002 2.13763 D3 -2.13251 0.00000 0.00006 -0.00004 0.00002 -2.13249 D4 -2.13766 0.00000 -0.00003 0.00006 0.00003 -2.13763 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.01301 0.00000 0.00003 0.00002 0.00005 2.01306 D7 2.13251 0.00000 -0.00006 0.00004 -0.00002 2.13249 D8 -2.01302 0.00000 -0.00003 -0.00001 -0.00004 -2.01306 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.17148 0.00000 -0.00001 0.00012 0.00011 0.17159 D11 -2.96857 0.00000 -0.00002 0.00012 0.00010 -2.96847 D12 2.32698 0.00000 0.00001 0.00006 0.00007 2.32705 D13 -0.81307 0.00000 0.00000 0.00006 0.00006 -0.81301 D14 -1.89035 0.00000 0.00003 0.00011 0.00014 -1.89022 D15 1.25278 0.00000 0.00002 0.00011 0.00013 1.25291 D16 0.64470 0.00000 -0.00001 -0.00002 -0.00003 0.64468 D17 2.84862 0.00000 -0.00001 0.00000 -0.00001 2.84861 D18 -1.16621 0.00000 0.00000 -0.00002 -0.00003 -1.16624 D19 2.85496 0.00000 -0.00003 -0.00002 -0.00006 2.85490 D20 -1.22431 0.00000 -0.00003 -0.00001 -0.00004 -1.22435 D21 1.04404 0.00000 -0.00003 -0.00003 -0.00006 1.04398 D22 -1.37667 0.00000 -0.00002 0.00000 -0.00002 -1.37669 D23 0.82725 0.00000 -0.00002 0.00002 0.00000 0.82725 D24 3.09560 0.00000 -0.00001 -0.00001 -0.00002 3.09558 D25 -0.17148 0.00000 0.00001 -0.00012 -0.00011 -0.17158 D26 2.96858 0.00000 0.00002 -0.00013 -0.00011 2.96847 D27 -2.32698 0.00000 -0.00001 -0.00006 -0.00007 -2.32705 D28 0.81308 0.00000 0.00000 -0.00007 -0.00007 0.81301 D29 1.89036 0.00000 -0.00003 -0.00011 -0.00014 1.89022 D30 -1.25277 0.00000 -0.00002 -0.00012 -0.00014 -1.25291 D31 -0.64470 0.00000 0.00001 0.00002 0.00003 -0.64468 D32 -2.84862 0.00000 0.00001 0.00000 0.00001 -2.84861 D33 1.16622 0.00000 0.00000 0.00002 0.00003 1.16624 D34 -2.85495 0.00000 0.00003 0.00002 0.00005 -2.85490 D35 1.22431 0.00000 0.00003 0.00001 0.00004 1.22435 D36 -1.04404 0.00000 0.00003 0.00003 0.00006 -1.04398 D37 1.37667 0.00000 0.00002 0.00000 0.00001 1.37669 D38 -0.82724 0.00000 0.00002 -0.00002 0.00000 -0.82724 D39 -3.09559 0.00000 0.00001 0.00000 0.00002 -3.09558 D40 0.18141 0.00000 -0.00001 0.00013 0.00011 0.18152 D41 -2.96882 0.00000 -0.00003 0.00010 0.00008 -2.96874 D42 -2.95866 0.00000 -0.00002 0.00013 0.00011 -2.95855 D43 0.17430 0.00000 -0.00003 0.00011 0.00008 0.17438 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 3.13225 0.00000 -0.00001 -0.00003 -0.00004 3.13221 D46 -3.13225 0.00000 0.00001 0.00003 0.00004 -3.13221 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D48 -0.18141 0.00000 0.00001 -0.00013 -0.00011 -0.18153 D49 2.95865 0.00000 0.00002 -0.00013 -0.00011 2.95854 D50 2.96881 0.00000 0.00003 -0.00010 -0.00008 2.96874 D51 -0.17431 0.00000 0.00003 -0.00010 -0.00007 -0.17438 D52 1.05891 0.00000 0.00001 0.00007 0.00008 1.05899 D53 -1.10461 0.00000 0.00000 0.00001 0.00001 -1.10460 D54 2.96462 0.00000 0.00000 0.00006 0.00006 2.96468 D55 -3.06326 0.00000 0.00001 0.00007 0.00008 -3.06318 D56 1.05640 0.00000 0.00000 0.00002 0.00002 1.05642 D57 -1.15756 0.00000 0.00000 0.00007 0.00007 -1.15749 D58 -1.01851 0.00000 0.00001 0.00005 0.00006 -1.01844 D59 3.10115 0.00000 0.00000 0.00000 0.00000 3.10115 D60 0.88720 0.00000 0.00000 0.00005 0.00005 0.88725 D61 -1.05892 0.00000 -0.00001 -0.00007 -0.00007 -1.05899 D62 1.10461 0.00000 0.00000 -0.00001 -0.00001 1.10460 D63 -2.96462 0.00000 0.00000 -0.00006 -0.00006 -2.96468 D64 3.06326 0.00000 -0.00001 -0.00007 -0.00008 3.06318 D65 -1.05640 0.00000 0.00000 -0.00002 -0.00002 -1.05642 D66 1.15756 0.00000 0.00000 -0.00007 -0.00007 1.15749 D67 1.01851 0.00000 -0.00001 -0.00005 -0.00006 1.01844 D68 -3.10116 0.00000 0.00000 0.00000 0.00000 -3.10115 D69 -0.88720 0.00000 0.00000 -0.00005 -0.00005 -0.88725 D70 -1.91151 0.00000 0.00001 0.00006 0.00007 -1.91144 D71 1.22055 0.00000 0.00000 0.00003 0.00003 1.22058 D72 2.55769 0.00000 0.00000 0.00000 0.00000 2.55769 D73 -0.59344 0.00000 0.00000 -0.00003 -0.00003 -0.59347 D74 0.33251 0.00000 0.00001 0.00006 0.00007 0.33258 D75 -2.81862 0.00000 0.00001 0.00003 0.00004 -2.81859 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 -3.13105 0.00000 0.00000 0.00004 0.00004 -3.13101 D78 3.13105 0.00000 0.00000 -0.00004 -0.00004 3.13101 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 -1.22055 0.00000 0.00000 -0.00003 -0.00004 -1.22058 D81 1.91151 0.00000 -0.00001 -0.00006 -0.00007 1.91144 D82 0.59344 0.00000 0.00000 0.00003 0.00003 0.59347 D83 -2.55769 0.00000 0.00000 0.00000 -0.00001 -2.55769 D84 2.81863 0.00000 -0.00001 -0.00003 -0.00004 2.81859 D85 -0.33250 0.00000 -0.00001 -0.00006 -0.00007 -0.33258 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000352 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-7.795625D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5576 -DE/DX = 0.0 ! ! R2 R(1,6) 1.515 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1169 -DE/DX = 0.0 ! ! R4 R(1,16) 1.5758 -DE/DX = 0.0 ! ! R5 R(2,3) 1.515 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1169 -DE/DX = 0.0 ! ! R7 R(2,20) 1.5758 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4939 -DE/DX = 0.0 ! ! R9 R(3,11) 1.2119 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3317 -DE/DX = 0.0 ! ! R11 R(4,9) 1.095 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4939 -DE/DX = 0.0 ! ! R13 R(5,10) 1.095 -DE/DX = 0.0 ! ! R14 R(6,12) 1.2119 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0948 -DE/DX = 0.0 ! ! R16 R(13,15) 1.0975 -DE/DX = 0.0 ! ! R17 R(13,16) 1.5637 -DE/DX = 0.0 ! ! R18 R(13,20) 1.5637 -DE/DX = 0.0 ! ! R19 R(16,17) 1.0936 -DE/DX = 0.0 ! ! R20 R(16,18) 1.5311 -DE/DX = 0.0 ! ! R21 R(18,19) 1.0715 -DE/DX = 0.0 ! ! R22 R(18,22) 1.3459 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0936 -DE/DX = 0.0 ! ! R24 R(20,22) 1.5311 -DE/DX = 0.0 ! ! R25 R(22,23) 1.0715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.5844 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.2621 -DE/DX = 0.0 ! ! A3 A(2,1,16) 103.0793 -DE/DX = 0.0 ! ! A4 A(6,1,7) 107.2503 -DE/DX = 0.0 ! ! A5 A(6,1,16) 110.797 -DE/DX = 0.0 ! ! A6 A(7,1,16) 108.5937 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.5844 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.2621 -DE/DX = 0.0 ! ! A9 A(1,2,20) 103.0793 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.2503 -DE/DX = 0.0 ! ! A11 A(3,2,20) 110.7969 -DE/DX = 0.0 ! ! A12 A(8,2,20) 108.5938 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.5931 -DE/DX = 0.0 ! ! A14 A(2,3,11) 120.9576 -DE/DX = 0.0 ! ! A15 A(4,3,11) 120.4493 -DE/DX = 0.0 ! ! A16 A(3,4,5) 123.0389 -DE/DX = 0.0 ! ! A17 A(3,4,9) 114.313 -DE/DX = 0.0 ! ! A18 A(5,4,9) 122.6462 -DE/DX = 0.0 ! ! A19 A(4,5,6) 123.0389 -DE/DX = 0.0 ! ! A20 A(4,5,10) 122.6462 -DE/DX = 0.0 ! ! A21 A(6,5,10) 114.313 -DE/DX = 0.0 ! ! A22 A(1,6,5) 118.5931 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.9576 -DE/DX = 0.0 ! ! A24 A(5,6,12) 120.4493 -DE/DX = 0.0 ! ! A25 A(14,13,15) 107.3703 -DE/DX = 0.0 ! ! A26 A(14,13,16) 114.6791 -DE/DX = 0.0 ! ! A27 A(14,13,20) 114.6792 -DE/DX = 0.0 ! ! A28 A(15,13,16) 113.3748 -DE/DX = 0.0 ! ! A29 A(15,13,20) 113.3748 -DE/DX = 0.0 ! ! A30 A(16,13,20) 93.1191 -DE/DX = 0.0 ! ! A31 A(1,16,13) 100.2118 -DE/DX = 0.0 ! ! A32 A(1,16,17) 113.9954 -DE/DX = 0.0 ! ! A33 A(1,16,18) 106.7324 -DE/DX = 0.0 ! ! A34 A(13,16,17) 117.3788 -DE/DX = 0.0 ! ! A35 A(13,16,18) 99.9683 -DE/DX = 0.0 ! ! A36 A(17,16,18) 116.4173 -DE/DX = 0.0 ! ! A37 A(16,18,19) 122.299 -DE/DX = 0.0 ! ! A38 A(16,18,22) 107.5799 -DE/DX = 0.0 ! ! A39 A(19,18,22) 130.1183 -DE/DX = 0.0 ! ! A40 A(2,20,13) 100.2118 -DE/DX = 0.0 ! ! A41 A(2,20,21) 113.9954 -DE/DX = 0.0 ! ! A42 A(2,20,22) 106.7324 -DE/DX = 0.0 ! ! A43 A(13,20,21) 117.3788 -DE/DX = 0.0 ! ! A44 A(13,20,22) 99.9683 -DE/DX = 0.0 ! ! A45 A(21,20,22) 116.4173 -DE/DX = 0.0 ! ! A46 A(18,22,20) 107.5799 -DE/DX = 0.0 ! ! A47 A(18,22,23) 130.1184 -DE/DX = 0.0 ! ! A48 A(20,22,23) 122.299 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 122.4786 -DE/DX = 0.0 ! ! D3 D(6,1,2,20) -122.184 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -122.4789 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.0001 -DE/DX = 0.0 ! ! D6 D(7,1,2,20) 115.3372 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 122.1838 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) -115.3375 -DE/DX = 0.0 ! ! D9 D(16,1,2,20) -0.0001 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 9.8252 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -170.0868 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 133.3263 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -46.5856 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) -108.3093 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) 71.7788 -DE/DX = 0.0 ! ! D16 D(2,1,16,13) 36.9389 -DE/DX = 0.0 ! ! D17 D(2,1,16,17) 163.2139 -DE/DX = 0.0 ! ! D18 D(2,1,16,18) -66.8192 -DE/DX = 0.0 ! ! D19 D(6,1,16,13) 163.577 -DE/DX = 0.0 ! ! D20 D(6,1,16,17) -70.148 -DE/DX = 0.0 ! ! D21 D(6,1,16,18) 59.8189 -DE/DX = 0.0 ! ! D22 D(7,1,16,13) -78.8774 -DE/DX = 0.0 ! ! D23 D(7,1,16,17) 47.3977 -DE/DX = 0.0 ! ! D24 D(7,1,16,18) 177.3646 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -9.8249 -DE/DX = 0.0 ! ! D26 D(1,2,3,11) 170.0872 -DE/DX = 0.0 ! ! D27 D(8,2,3,4) -133.3261 -DE/DX = 0.0 ! ! D28 D(8,2,3,11) 46.586 -DE/DX = 0.0 ! ! D29 D(20,2,3,4) 108.3095 -DE/DX = 0.0 ! ! D30 D(20,2,3,11) -71.7784 -DE/DX = 0.0 ! ! D31 D(1,2,20,13) -36.9388 -DE/DX = 0.0 ! ! D32 D(1,2,20,21) -163.2139 -DE/DX = 0.0 ! ! D33 D(1,2,20,22) 66.8192 -DE/DX = 0.0 ! ! D34 D(3,2,20,13) -163.5768 -DE/DX = 0.0 ! ! D35 D(3,2,20,21) 70.1481 -DE/DX = 0.0 ! ! D36 D(3,2,20,22) -59.8188 -DE/DX = 0.0 ! ! D37 D(8,2,20,13) 78.8775 -DE/DX = 0.0 ! ! D38 D(8,2,20,21) -47.3976 -DE/DX = 0.0 ! ! D39 D(8,2,20,22) -177.3645 -DE/DX = 0.0 ! ! D40 D(2,3,4,5) 10.3939 -DE/DX = 0.0 ! ! D41 D(2,3,4,9) -170.1007 -DE/DX = 0.0 ! ! D42 D(11,3,4,5) -169.5187 -DE/DX = 0.0 ! ! D43 D(11,3,4,9) 9.9868 -DE/DX = 0.0 ! ! D44 D(3,4,5,6) 0.0001 -DE/DX = 0.0 ! ! D45 D(3,4,5,10) 179.4648 -DE/DX = 0.0 ! ! D46 D(9,4,5,6) -179.4646 -DE/DX = 0.0 ! ! D47 D(9,4,5,10) 0.0001 -DE/DX = 0.0 ! ! D48 D(4,5,6,1) -10.3942 -DE/DX = 0.0 ! ! D49 D(4,5,6,12) 169.5183 -DE/DX = 0.0 ! ! D50 D(10,5,6,1) 170.1005 -DE/DX = 0.0 ! ! D51 D(10,5,6,12) -9.9871 -DE/DX = 0.0 ! ! D52 D(14,13,16,1) 60.6713 -DE/DX = 0.0 ! ! D53 D(14,13,16,17) -63.2894 -DE/DX = 0.0 ! ! D54 D(14,13,16,18) 169.8601 -DE/DX = 0.0 ! ! D55 D(15,13,16,1) -175.5119 -DE/DX = 0.0 ! ! D56 D(15,13,16,17) 60.5273 -DE/DX = 0.0 ! ! D57 D(15,13,16,18) -66.3231 -DE/DX = 0.0 ! ! D58 D(20,13,16,1) -58.3562 -DE/DX = 0.0 ! ! D59 D(20,13,16,17) 177.6831 -DE/DX = 0.0 ! ! D60 D(20,13,16,18) 50.8326 -DE/DX = 0.0 ! ! D61 D(14,13,20,2) -60.6714 -DE/DX = 0.0 ! ! D62 D(14,13,20,21) 63.2894 -DE/DX = 0.0 ! ! D63 D(14,13,20,22) -169.8602 -DE/DX = 0.0 ! ! D64 D(15,13,20,2) 175.5118 -DE/DX = 0.0 ! ! D65 D(15,13,20,21) -60.5274 -DE/DX = 0.0 ! ! D66 D(15,13,20,22) 66.323 -DE/DX = 0.0 ! ! D67 D(16,13,20,2) 58.3561 -DE/DX = 0.0 ! ! D68 D(16,13,20,21) -177.6831 -DE/DX = 0.0 ! ! D69 D(16,13,20,22) -50.8327 -DE/DX = 0.0 ! ! D70 D(1,16,18,19) -109.5213 -DE/DX = 0.0 ! ! D71 D(1,16,18,22) 69.9323 -DE/DX = 0.0 ! ! D72 D(13,16,18,19) 146.5448 -DE/DX = 0.0 ! ! D73 D(13,16,18,22) -34.0016 -DE/DX = 0.0 ! ! D74 D(17,16,18,19) 19.0512 -DE/DX = 0.0 ! ! D75 D(17,16,18,22) -161.4953 -DE/DX = 0.0 ! ! D76 D(16,18,22,20) -0.0001 -DE/DX = 0.0 ! ! D77 D(16,18,22,23) -179.396 -DE/DX = 0.0 ! ! D78 D(19,18,22,20) 179.3959 -DE/DX = 0.0 ! ! D79 D(19,18,22,23) 0.0 -DE/DX = 0.0 ! ! D80 D(2,20,22,18) -69.9321 -DE/DX = 0.0 ! ! D81 D(2,20,22,23) 109.5213 -DE/DX = 0.0 ! ! D82 D(13,20,22,18) 34.0017 -DE/DX = 0.0 ! ! D83 D(13,20,22,23) -146.5448 -DE/DX = 0.0 ! ! D84 D(21,20,22,18) 161.4954 -DE/DX = 0.0 ! ! D85 D(21,20,22,23) -19.0511 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947673 0.201604 0.002069 2 6 0 -0.947829 -1.355959 0.002051 3 6 0 -2.148454 -2.057394 0.603596 4 6 0 -3.149738 -1.242804 1.355707 5 6 0 -3.149604 0.088862 1.355722 6 6 0 -2.148158 0.903267 0.603627 7 1 0 -0.839893 0.570054 -1.046766 8 1 0 -0.840126 -1.724406 -1.046792 9 1 0 -3.892191 -1.833454 1.902522 10 1 0 -3.891938 0.679649 1.902551 11 8 0 -2.298899 -3.253454 0.478789 12 8 0 -2.298366 2.099358 0.478840 13 6 0 1.313312 -0.577408 0.290294 14 1 0 1.489457 -0.577412 -0.790254 15 1 0 2.294409 -0.577512 0.782209 16 6 0 0.365242 0.558065 0.797259 17 1 0 0.700212 1.590398 0.662752 18 6 0 0.145875 0.095613 2.240307 19 1 0 0.014295 0.786027 3.049027 20 6 0 0.365015 -1.712702 0.797232 21 1 0 0.699777 -2.745099 0.662700 22 6 0 0.145741 -1.250241 2.240292 23 1 0 0.014024 -1.940648 3.048994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557563 0.000000 3 C 2.628076 1.515047 0.000000 4 C 2.961038 2.587198 1.493921 0.000000 5 C 2.587197 2.961037 2.484836 1.331665 0.000000 6 C 1.515047 2.628075 2.960661 2.484836 1.493921 7 H 1.116883 2.195721 3.367419 3.793905 3.367234 8 H 2.195721 1.116882 2.132225 3.367232 3.793903 9 H 4.052576 3.536814 2.185859 1.095039 2.132070 10 H 3.536814 4.052576 3.495486 2.132070 1.095039 11 O 3.740387 2.377636 1.211928 2.352791 3.558621 12 O 2.377636 3.740386 4.161325 3.558620 2.352791 13 C 2.408731 2.408731 3.777875 4.636451 4.636451 14 H 2.678478 2.678478 4.167440 5.154612 5.154612 15 H 3.424432 3.424432 4.686255 5.514549 5.514549 16 C 1.575797 2.453569 3.632740 3.988745 3.589733 17 H 2.254057 3.439998 4.628691 4.830045 4.189977 18 C 2.493349 2.883234 3.546577 3.665371 3.412143 19 H 3.248212 3.846797 4.329280 4.122450 3.655623 20 C 2.453569 1.575798 2.544373 3.589734 3.988746 21 H 3.439998 2.254058 2.930674 4.189978 4.830047 22 C 2.883235 2.493350 2.931484 3.412144 3.665373 23 H 3.846798 3.248213 3.266484 3.655626 4.122454 6 7 8 9 10 6 C 0.000000 7 H 2.132225 0.000000 8 H 3.367416 2.294460 0.000000 9 H 3.495486 4.877671 4.245638 0.000000 10 H 2.185859 4.245640 4.877669 2.513103 0.000000 11 O 4.161326 4.367520 2.606415 2.565540 4.475954 12 O 1.211928 2.606413 4.367515 4.475954 2.565541 13 C 3.777876 2.782210 2.782212 5.592334 5.592333 14 H 4.167439 2.609281 2.609284 6.147424 6.147423 15 H 4.686256 3.806035 3.806038 6.411436 6.411435 16 C 2.544374 2.202935 3.172241 5.006667 4.400004 17 H 2.930675 2.517037 4.035234 5.860884 4.842975 18 C 2.931487 3.464345 3.884545 4.487914 4.093789 19 H 3.266486 4.189487 4.879349 4.841156 4.072393 20 C 3.632742 3.172240 2.202936 4.400006 5.006668 21 H 4.628693 4.035232 2.517038 4.842977 5.860885 22 C 3.546581 3.884546 3.464345 4.093791 4.487916 23 H 4.329285 4.879350 4.189487 4.072396 4.841160 11 12 13 14 15 11 O 0.000000 12 O 5.352812 0.000000 13 C 4.499425 4.499427 0.000000 14 H 4.808670 4.808669 1.094811 0.000000 15 H 5.324585 5.324589 1.097511 1.766519 0.000000 16 C 4.661196 3.093830 1.563697 2.252413 2.238626 17 H 5.700123 3.047020 2.283418 2.726451 2.693616 18 C 4.505121 3.618297 2.370320 3.382673 2.682414 19 H 5.317367 3.698527 3.340210 4.333030 3.492366 20 C 3.093826 4.661199 1.563697 2.252413 2.238626 21 H 3.047016 5.700126 2.283418 2.726451 2.693617 22 C 3.618289 4.505129 2.370320 3.382673 2.682414 23 H 3.698517 5.317377 3.340210 4.333029 3.492365 16 17 18 19 20 16 C 0.000000 17 H 1.093621 0.000000 18 C 1.531134 2.242845 0.000000 19 H 2.290325 2.609943 1.071453 0.000000 20 C 2.270768 3.322787 2.323896 3.381898 0.000000 21 H 3.322788 4.335498 3.296255 4.316630 1.093621 22 C 2.323896 3.296255 1.345854 2.194930 1.531135 23 H 3.381898 4.316630 2.194930 2.726675 2.290325 21 22 23 21 H 0.000000 22 C 2.242845 0.000000 23 H 2.609942 1.071453 0.000000 Stoichiometry C11H10O2 Framework group C1[X(C11H10O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155562 -0.778785 -0.852315 2 6 0 -0.155576 0.778778 -0.852318 3 6 0 1.041402 1.480340 -0.243696 4 6 0 2.038322 0.665852 0.514302 5 6 0 2.038334 -0.665813 0.514304 6 6 0 1.041431 -1.480321 -0.243694 7 1 0 -0.257112 -1.147236 -1.901771 8 1 0 -0.257131 1.147224 -1.901776 9 1 0 2.777472 1.256578 1.065492 10 1 0 2.777494 -1.256524 1.065496 11 8 0 1.192449 2.676417 -0.367602 12 8 0 1.192504 -2.676395 -0.367602 13 6 0 -2.418293 -0.000024 -0.577426 14 1 0 -2.588060 -0.000028 -1.658994 15 1 0 -3.402274 -0.000032 -0.091306 16 6 0 -1.473105 -1.135398 -0.064887 17 1 0 -1.807162 -2.167766 -0.201377 18 6 0 -1.262304 -0.672935 1.379434 19 1 0 -1.135422 -1.363343 2.188910 20 6 0 -1.473127 1.135370 -0.064893 21 1 0 -1.807203 2.167732 -0.201388 22 6 0 -1.262319 0.672919 1.379431 23 1 0 -1.135450 1.363333 2.188903 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0775477 1.0600881 0.6798956 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18734 -1.18524 -1.16482 -1.06344 -0.97764 Alpha occ. eigenvalues -- -0.95040 -0.91460 -0.87873 -0.80017 -0.77953 Alpha occ. eigenvalues -- -0.74164 -0.69548 -0.66755 -0.63562 -0.61444 Alpha occ. eigenvalues -- -0.61243 -0.60289 -0.56275 -0.56190 -0.53165 Alpha occ. eigenvalues -- -0.52984 -0.51582 -0.51270 -0.48698 -0.48632 Alpha occ. eigenvalues -- -0.46816 -0.46291 -0.45913 -0.43375 -0.42383 Alpha occ. eigenvalues -- -0.39461 -0.37918 -0.37644 Alpha virt. eigenvalues -- -0.04586 0.01036 0.01944 0.04370 0.08122 Alpha virt. eigenvalues -- 0.09186 0.09806 0.10356 0.11279 0.11294 Alpha virt. eigenvalues -- 0.12076 0.12987 0.13229 0.14441 0.15412 Alpha virt. eigenvalues -- 0.15648 0.15841 0.18262 0.18443 0.19385 Alpha virt. eigenvalues -- 0.19432 0.19531 0.19710 0.19713 0.20144 Alpha virt. eigenvalues -- 0.21322 0.21539 0.21798 0.21883 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.253877 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.253877 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.481393 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.231997 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.231996 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.481393 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.829409 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.829409 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.815521 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.815521 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.460233 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.460233 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.309253 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856792 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848708 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.036224 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.860033 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.179113 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.844824 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.036224 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.860033 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.179112 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.844824 Mulliken charges: 1 1 C -0.253877 2 C -0.253877 3 C 0.518607 4 C -0.231997 5 C -0.231996 6 C 0.518607 7 H 0.170591 8 H 0.170591 9 H 0.184479 10 H 0.184479 11 O -0.460233 12 O -0.460233 13 C -0.309253 14 H 0.143208 15 H 0.151292 16 C -0.036224 17 H 0.139967 18 C -0.179113 19 H 0.155176 20 C -0.036224 21 H 0.139967 22 C -0.179112 23 H 0.155176 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.083286 2 C -0.083286 3 C 0.518607 4 C -0.047518 5 C -0.047517 6 C 0.518607 11 O -0.460233 12 O -0.460233 13 C -0.014753 16 C 0.103743 18 C -0.023937 20 C 0.103743 22 C -0.023936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5613 Y= 0.0000 Z= 0.3180 Tot= 1.5934 N-N= 4.399038159378D+02 E-N=-7.941762263049D+02 KE=-4.157585194404D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RPM6|ZDO|C11H10O2|EFR114|03-Nov-20 16|0||# opt pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.9476727002,0.2016040584,0.0020692029|C,-0.947829480 8,-1.3559585164,0.0020513002|C,-2.1484538456,-2.0573940238,0.603595850 4|C,-3.1497382821,-1.2428038346,1.3557074114|C,-3.1496043619,0.0888616 17,1.3557223183|C,-2.1481576282,0.9032669163,0.6036265052|H,-0.8398928 602,0.5700541959,-1.0467658525|H,-0.8401264803,-1.7244061964,-1.046792 0443|H,-3.8921911917,-1.8334538401,1.902521986|H,-3.8919378989,0.67964 87365,1.9025507469|O,-2.298898816,-3.2534535554,0.4787888279|O,-2.2983 657565,2.0993583619,0.4788401759|C,1.3133122183,-0.5774075351,0.290294 1449|H,1.4894566249,-0.5774120521,-0.7902542378|H,2.2944090017,-0.5775 115589,0.7822093143|C,0.3652423252,0.5580654239,0.7972591676|H,0.70021 1695,1.5903983303,0.6627522596|C,0.1458746521,0.0956130041,2.240307479 2|H,0.0142953796,0.7860270805,3.04902695|C,0.3650149911,-1.7127024501, 0.7972317902|H,0.6997770313,-2.7450993361,0.6626999115|C,0.1457410203, -1.2502408554,2.2402915331|H,0.0140243331,-1.9406482701,3.0489942589|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0301904|RMSD=4.278e-009|RMSF= 8.268e-006|Dipole=0.6135185,-0.0000621,0.1287327|PG=C01 [X(C11H10O2)]| |@ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 03 16:39:04 2016.