Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8796. 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 09-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1 .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine, ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 2.44824 -0.04633 0.34058 C 0.71512 0.72113 -0.9578 C 0.703 -0.63618 -1.02985 H 2.29291 -0.09449 1.42611 H 0.28206 1.52344 -1.5169 H 0.21715 -1.37604 -1.62731 H 3.48977 -0.04786 -0.00416 O 1.76209 -1.174 -0.27362 O 1.80197 1.1538 -0.16831 C -0.58504 0.63717 1.45737 C -0.65911 -0.81017 1.38893 C -1.17631 -1.39585 0.28651 C -2.12398 -0.68776 -0.64323 C -2.06452 0.85002 -0.55161 C -1.02608 1.36945 0.40826 H -0.02047 1.08134 2.27248 H -0.14589 -1.38249 2.15742 H -1.08643 -2.46901 0.1216 H -1.96415 -1.01329 -1.68906 H -1.92706 1.28573 -1.55927 H -0.83626 2.4413 0.34867 H -3.04977 1.23075 -0.20171 H -3.15221 -1.02662 -0.38741 Add virtual bond connecting atoms C12 and H6 Dist= 4.47D+00. Add virtual bond connecting atoms C15 and C2 Dist= 4.36D+00. Add virtual bond connecting atoms C15 and H5 Dist= 4.41D+00. Add virtual bond connecting atoms H19 and H6 Dist= 4.18D+00. Add virtual bond connecting atoms H20 and H5 Dist= 4.20D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0976 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0971 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4559 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.455 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3593 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0695 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4113 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.3061 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0679 calculate D2E/DX2 analytically ! ! R10 R(3,8) 1.4081 calculate D2E/DX2 analytically ! ! R11 R(5,15) 2.3326 calculate D2E/DX2 analytically ! ! R12 R(5,20) 2.2223 calculate D2E/DX2 analytically ! ! R13 R(6,12) 2.3675 calculate D2E/DX2 analytically ! ! R14 R(6,19) 2.2121 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.4508 calculate D2E/DX2 analytically ! ! R16 R(10,15) 1.3533 calculate D2E/DX2 analytically ! ! R17 R(10,16) 1.0865 calculate D2E/DX2 analytically ! ! R18 R(11,12) 1.3512 calculate D2E/DX2 analytically ! ! R19 R(11,17) 1.087 calculate D2E/DX2 analytically ! ! R20 R(12,13) 1.5046 calculate D2E/DX2 analytically ! ! R21 R(12,18) 1.0895 calculate D2E/DX2 analytically ! ! R22 R(13,14) 1.5416 calculate D2E/DX2 analytically ! ! R23 R(13,19) 1.1069 calculate D2E/DX2 analytically ! ! R24 R(13,23) 1.1124 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.5065 calculate D2E/DX2 analytically ! ! R26 R(14,20) 1.1064 calculate D2E/DX2 analytically ! ! R27 R(14,22) 1.1127 calculate D2E/DX2 analytically ! ! R28 R(15,21) 1.0902 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 116.4257 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.4536 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.617 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.2865 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.2355 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.3793 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 135.8703 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.0389 calculate D2E/DX2 analytically ! ! A9 A(3,2,15) 107.7816 calculate D2E/DX2 analytically ! ! A10 A(5,2,9) 111.9801 calculate D2E/DX2 analytically ! ! A11 A(9,2,15) 99.433 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 136.5128 calculate D2E/DX2 analytically ! ! A13 A(2,3,8) 110.2557 calculate D2E/DX2 analytically ! ! A14 A(6,3,8) 112.2129 calculate D2E/DX2 analytically ! ! A15 A(2,5,20) 109.405 calculate D2E/DX2 analytically ! ! A16 A(15,5,20) 56.7148 calculate D2E/DX2 analytically ! ! A17 A(3,6,12) 79.7067 calculate D2E/DX2 analytically ! ! A18 A(3,6,19) 110.5261 calculate D2E/DX2 analytically ! ! A19 A(12,6,19) 56.1891 calculate D2E/DX2 analytically ! ! A20 A(1,8,3) 106.5711 calculate D2E/DX2 analytically ! ! A21 A(1,9,2) 106.5494 calculate D2E/DX2 analytically ! ! A22 A(11,10,15) 119.1171 calculate D2E/DX2 analytically ! ! A23 A(11,10,16) 118.0181 calculate D2E/DX2 analytically ! ! A24 A(15,10,16) 121.9876 calculate D2E/DX2 analytically ! ! A25 A(10,11,12) 119.3682 calculate D2E/DX2 analytically ! ! A26 A(10,11,17) 117.8909 calculate D2E/DX2 analytically ! ! A27 A(12,11,17) 121.9593 calculate D2E/DX2 analytically ! ! A28 A(6,12,11) 115.5065 calculate D2E/DX2 analytically ! ! A29 A(6,12,13) 82.3719 calculate D2E/DX2 analytically ! ! A30 A(6,12,18) 80.6375 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 122.7674 calculate D2E/DX2 analytically ! ! A32 A(11,12,18) 121.2567 calculate D2E/DX2 analytically ! ! A33 A(13,12,18) 114.9604 calculate D2E/DX2 analytically ! ! A34 A(12,13,14) 114.1052 calculate D2E/DX2 analytically ! ! A35 A(12,13,19) 110.7609 calculate D2E/DX2 analytically ! ! A36 A(12,13,23) 107.2596 calculate D2E/DX2 analytically ! ! A37 A(14,13,19) 110.1167 calculate D2E/DX2 analytically ! ! A38 A(14,13,23) 109.0158 calculate D2E/DX2 analytically ! ! A39 A(19,13,23) 105.1387 calculate D2E/DX2 analytically ! ! A40 A(13,14,15) 114.1032 calculate D2E/DX2 analytically ! ! A41 A(13,14,20) 110.0893 calculate D2E/DX2 analytically ! ! A42 A(13,14,22) 109.0164 calculate D2E/DX2 analytically ! ! A43 A(15,14,20) 111.0311 calculate D2E/DX2 analytically ! ! A44 A(15,14,22) 106.9788 calculate D2E/DX2 analytically ! ! A45 A(20,14,22) 105.1685 calculate D2E/DX2 analytically ! ! A46 A(2,15,10) 93.4986 calculate D2E/DX2 analytically ! ! A47 A(2,15,14) 92.6417 calculate D2E/DX2 analytically ! ! A48 A(2,15,21) 96.4627 calculate D2E/DX2 analytically ! ! A49 A(5,15,10) 119.5225 calculate D2E/DX2 analytically ! ! A50 A(5,15,14) 83.308 calculate D2E/DX2 analytically ! ! A51 A(5,15,21) 78.0139 calculate D2E/DX2 analytically ! ! A52 A(10,15,14) 122.1422 calculate D2E/DX2 analytically ! ! A53 A(10,15,21) 121.1754 calculate D2E/DX2 analytically ! ! A54 A(14,15,21) 115.0996 calculate D2E/DX2 analytically ! ! A55 A(6,19,13) 99.4528 calculate D2E/DX2 analytically ! ! A56 A(5,20,14) 98.5266 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 112.7218 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -120.0935 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) -3.9489 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -111.9713 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 120.7689 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) 4.59 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) -4.4606 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) 162.5979 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) -165.9342 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 1.1242 calculate D2E/DX2 analytically ! ! D11 D(15,2,3,6) 86.5972 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,8) -106.3444 calculate D2E/DX2 analytically ! ! D13 D(3,2,5,20) 57.2616 calculate D2E/DX2 analytically ! ! D14 D(9,2,5,20) -141.5165 calculate D2E/DX2 analytically ! ! D15 D(3,2,9,1) -3.6076 calculate D2E/DX2 analytically ! ! D16 D(5,2,9,1) -169.8049 calculate D2E/DX2 analytically ! ! D17 D(15,2,9,1) 109.3545 calculate D2E/DX2 analytically ! ! D18 D(3,2,15,10) 57.1928 calculate D2E/DX2 analytically ! ! D19 D(3,2,15,14) -65.2463 calculate D2E/DX2 analytically ! ! D20 D(3,2,15,21) 179.1219 calculate D2E/DX2 analytically ! ! D21 D(9,2,15,10) -57.5196 calculate D2E/DX2 analytically ! ! D22 D(9,2,15,14) -179.9588 calculate D2E/DX2 analytically ! ! D23 D(9,2,15,21) 64.4094 calculate D2E/DX2 analytically ! ! D24 D(2,3,6,12) -98.527 calculate D2E/DX2 analytically ! ! D25 D(2,3,6,19) -50.7402 calculate D2E/DX2 analytically ! ! D26 D(8,3,6,12) 94.5906 calculate D2E/DX2 analytically ! ! D27 D(8,3,6,19) 142.3774 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,1) 1.837 calculate D2E/DX2 analytically ! ! D29 D(6,3,8,1) 172.2537 calculate D2E/DX2 analytically ! ! D30 D(20,5,15,10) 139.2794 calculate D2E/DX2 analytically ! ! D31 D(20,5,15,14) 15.9703 calculate D2E/DX2 analytically ! ! D32 D(20,5,15,21) -101.5157 calculate D2E/DX2 analytically ! ! D33 D(2,5,20,14) 34.3076 calculate D2E/DX2 analytically ! ! D34 D(15,5,20,14) -22.1011 calculate D2E/DX2 analytically ! ! D35 D(3,6,12,11) -15.9218 calculate D2E/DX2 analytically ! ! D36 D(3,6,12,13) 106.8389 calculate D2E/DX2 analytically ! ! D37 D(3,6,12,18) -136.1868 calculate D2E/DX2 analytically ! ! D38 D(19,6,12,11) -139.3254 calculate D2E/DX2 analytically ! ! D39 D(19,6,12,13) -16.5647 calculate D2E/DX2 analytically ! ! D40 D(19,6,12,18) 100.4095 calculate D2E/DX2 analytically ! ! D41 D(3,6,19,13) -38.3732 calculate D2E/DX2 analytically ! ! D42 D(12,6,19,13) 22.9164 calculate D2E/DX2 analytically ! ! D43 D(15,10,11,12) -0.564 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,17) 169.512 calculate D2E/DX2 analytically ! ! D45 D(16,10,11,12) -170.0607 calculate D2E/DX2 analytically ! ! D46 D(16,10,11,17) 0.0153 calculate D2E/DX2 analytically ! ! D47 D(11,10,15,2) -69.9095 calculate D2E/DX2 analytically ! ! D48 D(11,10,15,5) -75.9759 calculate D2E/DX2 analytically ! ! D49 D(11,10,15,14) 25.4238 calculate D2E/DX2 analytically ! ! D50 D(11,10,15,21) -169.6271 calculate D2E/DX2 analytically ! ! D51 D(16,10,15,2) 99.153 calculate D2E/DX2 analytically ! ! D52 D(16,10,15,5) 93.0866 calculate D2E/DX2 analytically ! ! D53 D(16,10,15,14) -165.5137 calculate D2E/DX2 analytically ! ! D54 D(16,10,15,21) -0.5646 calculate D2E/DX2 analytically ! ! D55 D(10,11,12,6) 74.4051 calculate D2E/DX2 analytically ! ! D56 D(10,11,12,13) -23.1907 calculate D2E/DX2 analytically ! ! D57 D(10,11,12,18) 168.9214 calculate D2E/DX2 analytically ! ! D58 D(17,11,12,6) -95.2522 calculate D2E/DX2 analytically ! ! D59 D(17,11,12,13) 167.152 calculate D2E/DX2 analytically ! ! D60 D(17,11,12,18) -0.7359 calculate D2E/DX2 analytically ! ! D61 D(6,12,13,14) -94.514 calculate D2E/DX2 analytically ! ! D62 D(6,12,13,19) 30.4155 calculate D2E/DX2 analytically ! ! D63 D(6,12,13,23) 144.6354 calculate D2E/DX2 analytically ! ! D64 D(11,12,13,14) 20.9834 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,19) 145.913 calculate D2E/DX2 analytically ! ! D66 D(11,12,13,23) -99.8672 calculate D2E/DX2 analytically ! ! D67 D(18,12,13,14) -170.4278 calculate D2E/DX2 analytically ! ! D68 D(18,12,13,19) -45.4982 calculate D2E/DX2 analytically ! ! D69 D(18,12,13,23) 68.7216 calculate D2E/DX2 analytically ! ! D70 D(12,13,14,15) 2.5432 calculate D2E/DX2 analytically ! ! D71 D(12,13,14,20) 128.1521 calculate D2E/DX2 analytically ! ! D72 D(12,13,14,22) -116.9664 calculate D2E/DX2 analytically ! ! D73 D(19,13,14,15) -122.7279 calculate D2E/DX2 analytically ! ! D74 D(19,13,14,20) 2.8809 calculate D2E/DX2 analytically ! ! D75 D(19,13,14,22) 117.7624 calculate D2E/DX2 analytically ! ! D76 D(23,13,14,15) 122.4115 calculate D2E/DX2 analytically ! ! D77 D(23,13,14,20) -111.9796 calculate D2E/DX2 analytically ! ! D78 D(23,13,14,22) 2.9019 calculate D2E/DX2 analytically ! ! D79 D(12,13,19,6) -32.9848 calculate D2E/DX2 analytically ! ! D80 D(14,13,19,6) 94.1722 calculate D2E/DX2 analytically ! ! D81 D(23,13,19,6) -148.5331 calculate D2E/DX2 analytically ! ! D82 D(13,14,15,2) 70.4369 calculate D2E/DX2 analytically ! ! D83 D(13,14,15,5) 95.4448 calculate D2E/DX2 analytically ! ! D84 D(13,14,15,10) -25.3678 calculate D2E/DX2 analytically ! ! D85 D(13,14,15,21) 168.8343 calculate D2E/DX2 analytically ! ! D86 D(20,14,15,2) -54.6742 calculate D2E/DX2 analytically ! ! D87 D(20,14,15,5) -29.6663 calculate D2E/DX2 analytically ! ! D88 D(20,14,15,10) -150.4789 calculate D2E/DX2 analytically ! ! D89 D(20,14,15,21) 43.7232 calculate D2E/DX2 analytically ! ! D90 D(22,14,15,2) -168.9106 calculate D2E/DX2 analytically ! ! D91 D(22,14,15,5) -143.9027 calculate D2E/DX2 analytically ! ! D92 D(22,14,15,10) 95.2847 calculate D2E/DX2 analytically ! ! D93 D(22,14,15,21) -70.5131 calculate D2E/DX2 analytically ! ! D94 D(13,14,20,5) -95.8862 calculate D2E/DX2 analytically ! ! D95 D(15,14,20,5) 31.4501 calculate D2E/DX2 analytically ! ! D96 D(22,14,20,5) 146.8154 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.448235 -0.046330 0.340584 2 6 0 0.715124 0.721128 -0.957802 3 6 0 0.703004 -0.636184 -1.029853 4 1 0 2.292911 -0.094492 1.426114 5 1 0 0.282057 1.523442 -1.516902 6 1 0 0.217153 -1.376037 -1.627314 7 1 0 3.489765 -0.047860 -0.004155 8 8 0 1.762090 -1.173996 -0.273615 9 8 0 1.801967 1.153803 -0.168312 10 6 0 -0.585038 0.637167 1.457370 11 6 0 -0.659114 -0.810171 1.388932 12 6 0 -1.176313 -1.395854 0.286510 13 6 0 -2.123982 -0.687757 -0.643232 14 6 0 -2.064518 0.850018 -0.551611 15 6 0 -1.026082 1.369447 0.408263 16 1 0 -0.020465 1.081338 2.272475 17 1 0 -0.145889 -1.382485 2.157420 18 1 0 -1.086433 -2.469007 0.121595 19 1 0 -1.964148 -1.013294 -1.689062 20 1 0 -1.927059 1.285725 -1.559266 21 1 0 -0.836264 2.441299 0.348665 22 1 0 -3.049774 1.230746 -0.201711 23 1 0 -3.152209 -1.026617 -0.387405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.297492 0.000000 3 C 2.296052 1.359277 0.000000 4 H 1.097643 2.972827 2.975401 0.000000 5 H 3.256803 1.069508 2.253530 3.914408 0.000000 6 H 3.258599 2.257061 1.067892 3.908267 2.902306 7 H 1.097102 3.033054 3.027246 1.865557 3.879018 8 O 1.455907 2.270626 1.408120 2.082349 3.318498 9 O 1.454977 1.411287 2.270248 2.083617 2.065298 10 C 3.303805 2.744180 3.076809 2.969662 3.222364 11 C 3.367210 3.120988 2.781395 3.037767 3.843881 12 C 3.868008 3.099590 2.416970 3.876565 3.728462 13 C 4.720645 3.185033 2.853767 4.913563 3.382562 14 C 4.686618 2.812119 3.177529 4.877569 2.625205 15 C 3.752317 2.306133 3.013382 3.767606 2.332639 16 H 3.331414 3.332496 3.791920 2.729581 3.827055 17 H 3.437395 3.856312 3.381759 2.853328 4.704061 18 H 4.290827 3.819380 2.808408 4.331288 4.527371 19 H 4.952131 3.274364 2.773169 5.354537 3.392655 20 H 4.952474 2.767970 3.300188 5.350293 2.222273 21 H 4.120230 2.659445 3.706826 4.169277 2.360814 22 H 5.670371 3.873737 4.272539 5.740240 3.593953 23 H 5.732007 4.282082 3.927830 5.814382 4.424110 6 7 8 9 10 6 H 0.000000 7 H 3.886990 0.000000 8 O 2.064014 2.079820 0.000000 9 O 3.322712 2.078366 2.330521 0.000000 10 C 3.769851 4.382846 3.433021 2.933862 0.000000 11 C 3.191518 4.442410 2.959503 3.512709 1.450847 12 C 2.367459 4.865579 2.999529 3.946868 2.419441 13 C 2.631171 5.686127 3.933777 4.362335 2.921695 14 C 3.364295 5.652960 4.337839 3.897295 2.504031 15 C 3.636879 4.750971 3.835096 2.894271 1.353285 16 H 4.615572 4.333572 3.840131 3.046958 1.086474 17 H 3.802112 4.435269 3.097383 3.954229 2.182181 18 H 2.439796 5.178741 3.153938 4.642376 3.418188 19 H 2.212119 5.789313 3.989256 4.603543 3.811299 20 H 3.418662 5.791269 4.616595 3.982184 3.364779 21 H 4.425634 5.003491 4.495446 2.980801 2.132424 22 H 4.415934 6.666291 5.379776 4.852466 3.029820 23 H 3.607225 6.724631 4.917825 5.417203 3.572358 11 12 13 14 15 11 C 0.000000 12 C 1.351242 0.000000 13 C 2.508090 1.504626 0.000000 14 C 2.914978 2.556422 1.541649 0.000000 15 C 2.418080 2.772054 2.557951 1.506491 0.000000 16 H 2.183192 3.378834 4.006972 3.493869 2.137653 17 H 1.086976 2.135944 3.498450 4.000507 3.377487 18 H 2.130841 1.089464 2.198709 3.525022 3.849617 19 H 3.349391 2.161000 1.106924 2.185361 3.310014 20 H 3.833058 3.340864 2.184612 1.106392 2.165627 21 H 3.418420 3.852693 3.526056 2.202562 1.090160 22 H 3.522888 3.263011 2.175474 1.112705 2.118168 23 H 3.068834 2.120062 1.112441 2.175269 3.300701 16 17 18 19 20 16 H 0.000000 17 H 2.469695 0.000000 18 H 4.285735 2.491934 0.000000 19 H 4.884584 4.270573 2.483538 0.000000 20 H 4.284754 4.909752 4.198804 2.302979 0.000000 21 H 2.493204 4.285970 4.921915 4.166373 2.483019 22 H 3.914158 4.563663 4.200882 2.902846 1.762517 23 H 4.618036 3.954837 2.570409 1.762378 2.867259 21 22 23 21 H 0.000000 22 H 2.582243 0.000000 23 H 4.234601 2.267303 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.448235 -0.046330 0.340584 2 6 0 0.715124 0.721128 -0.957802 3 6 0 0.703004 -0.636184 -1.029853 4 1 0 2.292911 -0.094492 1.426114 5 1 0 0.282057 1.523442 -1.516902 6 1 0 0.217153 -1.376037 -1.627314 7 1 0 3.489765 -0.047860 -0.004155 8 8 0 1.762090 -1.173996 -0.273615 9 8 0 1.801967 1.153803 -0.168312 10 6 0 -0.585038 0.637167 1.457370 11 6 0 -0.659114 -0.810171 1.388932 12 6 0 -1.176313 -1.395854 0.286510 13 6 0 -2.123982 -0.687757 -0.643232 14 6 0 -2.064518 0.850018 -0.551611 15 6 0 -1.026082 1.369447 0.408263 16 1 0 -0.020465 1.081338 2.272475 17 1 0 -0.145889 -1.382485 2.157420 18 1 0 -1.086433 -2.469007 0.121595 19 1 0 -1.964148 -1.013294 -1.689062 20 1 0 -1.927059 1.285725 -1.559266 21 1 0 -0.836264 2.441299 0.348665 22 1 0 -3.049774 1.230746 -0.201711 23 1 0 -3.152209 -1.026617 -0.387405 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9327167 1.0410594 0.9563352 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.6514538374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.224253879142E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.19D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=1.99D-03 Max=3.45D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=4.61D-04 Max=6.83D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.03D-04 Max=1.44D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.06D-05 Max=3.22D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=4.45D-06 Max=7.23D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.17D-06 Max=1.16D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.06D-07 Max=2.42D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 20 RMS=2.93D-08 Max=2.11D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.88D-09 Max=4.73D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16967 -1.08448 -1.05933 -0.96761 -0.95512 Alpha occ. eigenvalues -- -0.95153 -0.87354 -0.80582 -0.79466 -0.76249 Alpha occ. eigenvalues -- -0.65920 -0.63315 -0.62463 -0.59680 -0.58225 Alpha occ. eigenvalues -- -0.56991 -0.55915 -0.53326 -0.51004 -0.49796 Alpha occ. eigenvalues -- -0.49071 -0.48469 -0.46371 -0.46149 -0.44681 Alpha occ. eigenvalues -- -0.43171 -0.42297 -0.39573 -0.31775 -0.30437 Alpha virt. eigenvalues -- 0.01877 0.03445 0.06007 0.08204 0.08278 Alpha virt. eigenvalues -- 0.11038 0.14323 0.14884 0.16250 0.17053 Alpha virt. eigenvalues -- 0.17475 0.18081 0.18335 0.18897 0.19062 Alpha virt. eigenvalues -- 0.20816 0.20875 0.21060 0.21321 0.21698 Alpha virt. eigenvalues -- 0.22084 0.22648 0.23080 0.23428 0.24121 Alpha virt. eigenvalues -- 0.24163 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.789730 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.007470 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.011895 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.873366 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.815255 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.814616 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.872517 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.412226 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.417347 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.169041 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.156547 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.126128 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.258200 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.261931 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.112938 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.856711 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857425 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865635 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.870477 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.870598 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.865289 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.856933 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857724 Mulliken charges: 1 1 C 0.210270 2 C -0.007470 3 C -0.011895 4 H 0.126634 5 H 0.184745 6 H 0.185384 7 H 0.127483 8 O -0.412226 9 O -0.417347 10 C -0.169041 11 C -0.156547 12 C -0.126128 13 C -0.258200 14 C -0.261931 15 C -0.112938 16 H 0.143289 17 H 0.142575 18 H 0.134365 19 H 0.129523 20 H 0.129402 21 H 0.134711 22 H 0.143067 23 H 0.142276 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464388 2 C 0.177275 3 C 0.173489 8 O -0.412226 9 O -0.417347 10 C -0.025752 11 C -0.013972 12 C 0.008237 13 C 0.013599 14 C 0.010537 15 C 0.021773 APT charges: 1 1 C 0.210270 2 C -0.007470 3 C -0.011895 4 H 0.126634 5 H 0.184745 6 H 0.185384 7 H 0.127483 8 O -0.412226 9 O -0.417347 10 C -0.169041 11 C -0.156547 12 C -0.126128 13 C -0.258200 14 C -0.261931 15 C -0.112938 16 H 0.143289 17 H 0.142575 18 H 0.134365 19 H 0.129523 20 H 0.129402 21 H 0.134711 22 H 0.143067 23 H 0.142276 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.464388 2 C 0.177275 3 C 0.173489 8 O -0.412226 9 O -0.417347 10 C -0.025752 11 C -0.013972 12 C 0.008237 13 C 0.013599 14 C 0.010537 15 C 0.021773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1085 Y= 0.0808 Z= -0.7471 Tot= 1.3392 N-N= 3.796514538374D+02 E-N=-6.830272275993D+02 KE=-3.749946978356D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 43.758 0.194 79.065 16.707 0.854 58.303 Calling FoFJK, ICntrl= 100147 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 -0.000010632 -0.000002109 -0.000007573 2 6 0.020014077 -0.007443319 -0.015700652 3 6 0.016490688 0.006668815 -0.011564116 4 1 0.000007128 -0.000000706 0.000004298 5 1 -0.000026213 -0.000017147 0.000015553 6 1 -0.000002074 0.000007864 0.000011888 7 1 0.000003592 0.000001056 0.000002330 8 8 0.000008946 -0.000000179 0.000006166 9 8 0.000006242 0.000002344 0.000001660 10 6 -0.000005827 0.000016933 -0.000008001 11 6 -0.000001683 -0.000012524 -0.000008494 12 6 -0.016499665 -0.006658438 0.011558680 13 6 0.000023971 0.000001128 0.000009315 14 6 0.000015310 -0.000004972 0.000003957 15 6 -0.020003389 0.007429575 0.015692572 16 1 0.000001421 -0.000004061 0.000000556 17 1 -0.000003196 0.000003006 -0.000000090 18 1 0.000000375 0.000000646 -0.000000541 19 1 -0.000016583 -0.000004926 -0.000011152 20 1 0.000004460 0.000012956 -0.000006052 21 1 -0.000000684 0.000003193 0.000001115 22 1 -0.000003567 0.000003407 -0.000003034 23 1 -0.000002697 -0.000002543 0.000001614 ------------------------------------------------------------------- Cartesian Forces: Max 0.020014077 RMS 0.005779014 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019192330 RMS 0.002414997 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00038 0.00217 0.00348 0.00496 0.00520 Eigenvalues --- 0.00673 0.00848 0.00897 0.00970 0.01103 Eigenvalues --- 0.01286 0.01470 0.01511 0.01630 0.01761 Eigenvalues --- 0.02112 0.02291 0.02346 0.02690 0.02957 Eigenvalues --- 0.03212 0.03250 0.03813 0.04958 0.04991 Eigenvalues --- 0.05131 0.05446 0.05660 0.05718 0.06244 Eigenvalues --- 0.06953 0.07272 0.08593 0.08911 0.09041 Eigenvalues --- 0.10280 0.10473 0.11217 0.13424 0.21268 Eigenvalues --- 0.21651 0.22364 0.23307 0.23367 0.23974 Eigenvalues --- 0.24145 0.25087 0.25253 0.26322 0.26608 Eigenvalues --- 0.26842 0.27697 0.28535 0.29786 0.30471 Eigenvalues --- 0.32070 0.32653 0.34325 0.38794 0.42248 Eigenvalues --- 0.56977 0.58770 0.67165 Eigenvectors required to have negative eigenvalues: D78 D75 D77 D74 D72 1 0.19734 0.19619 0.19425 0.19311 0.18604 D76 D73 D71 D33 D41 1 0.18585 0.18470 0.18295 -0.18192 -0.17597 RFO step: Lambda0=4.061496546D-04 Lambda=-2.33222591D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.231 Iteration 1 RMS(Cart)= 0.06647791 RMS(Int)= 0.00427141 Iteration 2 RMS(Cart)= 0.00466756 RMS(Int)= 0.00159754 Iteration 3 RMS(Cart)= 0.00001825 RMS(Int)= 0.00159747 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00159747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07424 0.00000 0.00000 0.00009 0.00009 2.07434 R2 2.07322 0.00000 0.00000 -0.00023 -0.00023 2.07299 R3 2.75127 -0.00051 0.00000 0.00113 0.00118 2.75245 R4 2.74951 -0.00031 0.00000 0.00130 0.00149 2.75100 R5 2.56866 -0.00355 0.00000 -0.00715 -0.00834 2.56032 R6 2.02108 -0.00101 0.00000 -0.00159 -0.00177 2.01931 R7 2.66695 0.00034 0.00000 -0.00212 -0.00207 2.66488 R8 4.35796 0.01919 0.00000 0.09810 0.09856 4.45652 R9 2.01802 0.00223 0.00000 0.00366 0.00213 2.02015 R10 2.66096 0.00003 0.00000 -0.00274 -0.00290 2.65806 R11 4.40805 0.00900 0.00000 0.06084 0.05935 4.46739 R12 4.19949 0.00164 0.00000 0.13707 0.13836 4.33785 R13 4.47385 0.01429 0.00000 0.05324 0.05298 4.52683 R14 4.18030 0.00303 0.00000 -0.13951 -0.13956 4.04074 R15 2.74170 0.00298 0.00000 0.00712 0.00846 2.75016 R16 2.55734 0.00161 0.00000 -0.00476 -0.00428 2.55305 R17 2.05314 0.00000 0.00000 -0.00009 -0.00009 2.05305 R18 2.55348 0.00129 0.00000 -0.00482 -0.00398 2.54950 R19 2.05409 0.00000 0.00000 0.00050 0.00050 2.05459 R20 2.84333 -0.00153 0.00000 0.00023 -0.00068 2.84265 R21 2.05879 0.00000 0.00000 0.00003 0.00003 2.05881 R22 2.91329 0.00120 0.00000 0.00073 0.00054 2.91383 R23 2.09178 0.00033 0.00000 0.00254 0.00466 2.09644 R24 2.10221 0.00000 0.00000 -0.00172 -0.00172 2.10049 R25 2.84685 -0.00061 0.00000 -0.00282 -0.00407 2.84279 R26 2.09078 -0.00014 0.00000 -0.00188 -0.00102 2.08976 R27 2.10271 0.00000 0.00000 0.00215 0.00215 2.10486 R28 2.06010 0.00000 0.00000 -0.00160 -0.00160 2.05851 A1 2.03201 -0.00001 0.00000 0.00057 0.00057 2.03258 A2 1.89287 -0.00015 0.00000 -0.00193 -0.00200 1.89088 A3 1.89572 -0.00014 0.00000 -0.00002 -0.00002 1.89570 A4 1.88996 0.00042 0.00000 0.00143 0.00150 1.89146 A5 1.88907 0.00042 0.00000 -0.00021 -0.00020 1.88887 A6 1.85667 -0.00060 0.00000 0.00015 0.00013 1.85680 A7 2.37138 0.00068 0.00000 -0.00398 -0.00483 2.36655 A8 1.92054 -0.00041 0.00000 0.00197 0.00170 1.92224 A9 1.88114 -0.00104 0.00000 0.01225 0.01107 1.89221 A10 1.95442 0.00064 0.00000 0.00943 0.01037 1.96479 A11 1.73543 0.00307 0.00000 -0.02766 -0.02527 1.71017 A12 2.38260 -0.00044 0.00000 -0.00039 -0.00341 2.37918 A13 1.92432 0.00112 0.00000 0.00232 0.00313 1.92746 A14 1.95848 -0.00020 0.00000 0.00328 0.00512 1.96361 A15 1.90948 0.00359 0.00000 0.08834 0.08464 1.99411 A16 0.98986 -0.00202 0.00000 -0.02464 -0.02503 0.96483 A17 1.39114 0.00619 0.00000 0.04027 0.04117 1.43231 A18 1.92904 0.00304 0.00000 -0.05141 -0.05699 1.87206 A19 0.98068 -0.00267 0.00000 0.00663 0.00552 0.98620 A20 1.86002 -0.00038 0.00000 -0.00197 -0.00251 1.85751 A21 1.85964 0.00033 0.00000 -0.00231 -0.00233 1.85730 A22 2.07899 0.00036 0.00000 0.00223 0.00010 2.07908 A23 2.05980 -0.00007 0.00000 -0.00335 -0.00229 2.05751 A24 2.12909 -0.00023 0.00000 0.00216 0.00321 2.13230 A25 2.08337 -0.00004 0.00000 0.00533 0.00361 2.08698 A26 2.05758 -0.00009 0.00000 -0.00371 -0.00282 2.05477 A27 2.12859 0.00007 0.00000 -0.00045 0.00036 2.12895 A28 2.01597 -0.00108 0.00000 -0.02488 -0.02441 1.99156 A29 1.43766 -0.00119 0.00000 -0.00784 -0.01043 1.42723 A30 1.40739 0.00136 0.00000 0.00281 0.00436 1.41175 A31 2.14270 -0.00061 0.00000 0.01031 0.01000 2.15270 A32 2.11633 0.00043 0.00000 -0.00011 0.00014 2.11647 A33 2.00644 0.00041 0.00000 -0.00422 -0.00456 2.00187 A34 1.99151 0.00098 0.00000 0.00208 -0.00365 1.98786 A35 1.93314 -0.00021 0.00000 -0.00488 -0.00625 1.92689 A36 1.87203 -0.00118 0.00000 0.00654 0.00944 1.88147 A37 1.92190 -0.00066 0.00000 -0.00501 0.00057 1.92247 A38 1.90268 0.00043 0.00000 -0.00043 0.00018 1.90287 A39 1.83502 0.00062 0.00000 0.00215 0.00037 1.83539 A40 1.99148 0.00084 0.00000 0.00151 -0.00191 1.98956 A41 1.92142 0.00049 0.00000 0.00741 0.01149 1.93291 A42 1.90270 -0.00043 0.00000 -0.00399 -0.00411 1.89858 A43 1.93786 -0.00122 0.00000 0.00121 -0.00114 1.93672 A44 1.86713 0.00007 0.00000 -0.00776 -0.00556 1.86157 A45 1.83554 0.00019 0.00000 0.00091 0.00067 1.83621 A46 1.63186 0.00204 0.00000 -0.00255 -0.00119 1.63067 A47 1.61690 -0.00063 0.00000 0.01594 0.01339 1.63029 A48 1.68359 -0.00132 0.00000 -0.01940 -0.01906 1.66453 A49 2.08606 0.00056 0.00000 -0.00346 -0.00333 2.08273 A50 1.45400 -0.00028 0.00000 -0.00827 -0.01059 1.44341 A51 1.36160 0.00012 0.00000 0.01008 0.01094 1.37254 A52 2.13178 -0.00127 0.00000 -0.01251 -0.01214 2.11964 A53 2.11491 0.00099 0.00000 0.00693 0.00740 2.12231 A54 2.00887 0.00021 0.00000 0.00697 0.00635 2.01521 A55 1.73578 0.00295 0.00000 0.08624 0.08358 1.81935 A56 1.71961 0.00286 0.00000 -0.05466 -0.05890 1.66072 D1 1.96737 0.00009 0.00000 0.00598 0.00595 1.97331 D2 -2.09603 0.00026 0.00000 0.00635 0.00633 -2.08970 D3 -0.06892 0.00064 0.00000 0.00689 0.00689 -0.06203 D4 -1.95427 -0.00009 0.00000 0.00106 0.00099 -1.95328 D5 2.10781 -0.00026 0.00000 0.00050 0.00043 2.10825 D6 0.08011 -0.00065 0.00000 -0.00113 -0.00128 0.07883 D7 -0.07785 0.00080 0.00000 0.01070 0.01109 -0.06677 D8 2.83787 0.00390 0.00000 0.04395 0.04475 2.88262 D9 -2.89610 -0.00314 0.00000 -0.02307 -0.02370 -2.91980 D10 0.01962 -0.00005 0.00000 0.01018 0.00996 0.02958 D11 1.51141 -0.00600 0.00000 0.00209 -0.00057 1.51084 D12 -1.85606 -0.00291 0.00000 0.03534 0.03309 -1.82297 D13 0.99940 -0.00472 0.00000 0.08086 0.08109 1.08050 D14 -2.46993 -0.00085 0.00000 0.11408 0.11529 -2.35464 D15 -0.06297 0.00043 0.00000 -0.00544 -0.00520 -0.06816 D16 -2.96366 -0.00258 0.00000 -0.02826 -0.02874 -2.99240 D17 1.90860 0.00056 0.00000 -0.00402 -0.00402 1.90458 D18 0.99820 -0.00152 0.00000 -0.06477 -0.06523 0.93297 D19 -1.13876 -0.00037 0.00000 -0.05356 -0.05429 -1.19305 D20 3.12627 -0.00035 0.00000 -0.06093 -0.06052 3.06575 D21 -1.00391 -0.00204 0.00000 -0.05911 -0.05977 -1.06368 D22 -3.14087 -0.00089 0.00000 -0.04790 -0.04883 3.09349 D23 1.12416 -0.00087 0.00000 -0.05526 -0.05505 1.06910 D24 -1.71962 0.00484 0.00000 0.06572 0.06824 -1.65138 D25 -0.88558 0.00397 0.00000 0.13086 0.12759 -0.75799 D26 1.65092 0.00159 0.00000 0.03211 0.03430 1.68521 D27 2.48495 0.00072 0.00000 0.09725 0.09365 2.57860 D28 0.03206 -0.00036 0.00000 -0.01051 -0.01037 0.02169 D29 3.00639 0.00185 0.00000 0.01363 0.01358 3.01998 D30 2.43088 -0.00101 0.00000 0.04063 0.03781 2.46870 D31 0.27873 0.00051 0.00000 0.06107 0.05898 0.33772 D32 -1.77178 0.00024 0.00000 0.05371 0.05187 -1.71992 D33 0.59878 0.00223 0.00000 -0.16153 -0.16348 0.43531 D34 -0.38574 -0.00083 0.00000 -0.08290 -0.07978 -0.46552 D35 -0.27789 0.00084 0.00000 -0.06174 -0.06162 -0.33951 D36 1.86469 -0.00057 0.00000 -0.05765 -0.05856 1.80613 D37 -2.37691 -0.00016 0.00000 -0.06072 -0.06171 -2.43862 D38 -2.43169 0.00063 0.00000 0.05032 0.05296 -2.37873 D39 -0.28911 -0.00078 0.00000 0.05440 0.05602 -0.23309 D40 1.75248 -0.00037 0.00000 0.05134 0.05287 1.80534 D41 -0.66974 -0.00291 0.00000 -0.18531 -0.18687 -0.85661 D42 0.39997 0.00096 0.00000 -0.07218 -0.07444 0.32552 D43 -0.00984 0.00014 0.00000 0.04449 0.04452 0.03468 D44 2.95854 -0.00024 0.00000 0.05178 0.05200 3.01054 D45 -2.96812 -0.00020 0.00000 0.03811 0.03804 -2.93008 D46 0.00027 -0.00057 0.00000 0.04540 0.04552 0.04579 D47 -1.22015 -0.00099 0.00000 -0.02362 -0.02297 -1.24312 D48 -1.32603 0.00025 0.00000 0.01497 0.01592 -1.31011 D49 0.44373 -0.00060 0.00000 -0.00783 -0.00938 0.43435 D50 -2.96055 -0.00087 0.00000 -0.00028 -0.00086 -2.96142 D51 1.73055 -0.00062 0.00000 -0.01757 -0.01682 1.71373 D52 1.62467 0.00062 0.00000 0.02102 0.02207 1.64674 D53 -2.88876 -0.00023 0.00000 -0.00178 -0.00322 -2.89198 D54 -0.00985 -0.00050 0.00000 0.00577 0.00529 -0.00456 D55 1.29861 -0.00198 0.00000 0.01575 0.01414 1.31276 D56 -0.40475 0.00070 0.00000 0.03796 0.03975 -0.36501 D57 2.94823 -0.00072 0.00000 0.00320 0.00409 2.95232 D58 -1.66246 -0.00158 0.00000 0.00845 0.00664 -1.65582 D59 2.91735 0.00110 0.00000 0.03067 0.03224 2.94960 D60 -0.01284 -0.00031 0.00000 -0.00409 -0.00341 -0.01626 D61 -1.64958 0.00108 0.00000 -0.11708 -0.11652 -1.76610 D62 0.53085 0.00078 0.00000 -0.12616 -0.12356 0.40729 D63 2.52436 0.00076 0.00000 -0.12247 -0.12112 2.40325 D64 0.36623 -0.00108 0.00000 -0.15039 -0.15122 0.21501 D65 2.54666 -0.00138 0.00000 -0.15946 -0.15826 2.38840 D66 -1.74301 -0.00141 0.00000 -0.15578 -0.15582 -1.89883 D67 -2.97453 0.00026 0.00000 -0.11732 -0.11730 -3.09183 D68 -0.79409 -0.00003 0.00000 -0.12639 -0.12434 -0.91844 D69 1.19942 -0.00006 0.00000 -0.12271 -0.12190 1.07752 D70 0.04439 0.00098 0.00000 0.17277 0.17286 0.21725 D71 2.23668 0.00039 0.00000 0.18157 0.17924 2.41592 D72 -2.04145 0.00064 0.00000 0.18450 0.18404 -1.85741 D73 -2.14201 0.00104 0.00000 0.18175 0.18350 -1.95850 D74 0.05028 0.00045 0.00000 0.19055 0.18988 0.24016 D75 2.05534 0.00070 0.00000 0.19348 0.19468 2.25002 D76 2.13648 0.00042 0.00000 0.18217 0.18264 2.31913 D77 -1.95441 -0.00017 0.00000 0.19097 0.18902 -1.76539 D78 0.05065 0.00008 0.00000 0.19389 0.19382 0.24447 D79 -0.57569 -0.00269 0.00000 0.10145 0.10541 -0.47028 D80 1.64362 -0.00206 0.00000 0.09674 0.09647 1.74008 D81 -2.59239 -0.00154 0.00000 0.09495 0.09717 -2.49522 D82 1.22936 0.00175 0.00000 -0.10120 -0.10031 1.12905 D83 1.66583 0.00007 0.00000 -0.11955 -0.11942 1.54640 D84 -0.44275 -0.00012 0.00000 -0.10693 -0.10589 -0.54864 D85 2.94671 0.00001 0.00000 -0.11427 -0.11427 2.83244 D86 -0.95424 0.00143 0.00000 -0.11336 -0.11337 -1.06762 D87 -0.51777 -0.00026 0.00000 -0.13171 -0.13249 -0.65026 D88 -2.62635 -0.00045 0.00000 -0.11909 -0.11896 -2.74531 D89 0.76311 -0.00032 0.00000 -0.12643 -0.12734 0.63578 D90 -2.94805 0.00179 0.00000 -0.11072 -0.11050 -3.05855 D91 -2.51158 0.00010 0.00000 -0.12907 -0.12961 -2.64119 D92 1.66303 -0.00009 0.00000 -0.11645 -0.11608 1.54695 D93 -1.23069 0.00004 0.00000 -0.12379 -0.12446 -1.35515 D94 -1.67353 0.00097 0.00000 0.11575 0.11557 -1.55796 D95 0.54891 0.00153 0.00000 0.12429 0.12102 0.66993 D96 2.56241 0.00113 0.00000 0.11626 0.11431 2.67673 Item Value Threshold Converged? Maximum Force 0.019192 0.000450 NO RMS Force 0.002415 0.000300 NO Maximum Displacement 0.352790 0.001800 NO RMS Displacement 0.067042 0.001200 NO Predicted change in Energy=-4.888828D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.481128 -0.003792 0.319340 2 6 0 0.725712 0.667499 -0.998272 3 6 0 0.744956 -0.687136 -1.013880 4 1 0 2.333034 -0.006482 1.406992 5 1 0 0.246864 1.430820 -1.572632 6 1 0 0.256432 -1.460925 -1.566502 7 1 0 3.520167 0.000268 -0.032441 8 8 0 1.812611 -1.172103 -0.237092 9 8 0 1.807042 1.159653 -0.238565 10 6 0 -0.581927 0.629222 1.462760 11 6 0 -0.717136 -0.818713 1.406446 12 6 0 -1.238338 -1.396462 0.304300 13 6 0 -2.100377 -0.661456 -0.685383 14 6 0 -2.095517 0.869523 -0.501975 15 6 0 -1.020048 1.371467 0.422390 16 1 0 0.017383 1.052845 2.263816 17 1 0 -0.247208 -1.401726 2.194709 18 1 0 -1.193558 -2.474912 0.156303 19 1 0 -1.807148 -0.922987 -1.722861 20 1 0 -2.046265 1.381219 -1.481084 21 1 0 -0.793293 2.434014 0.343762 22 1 0 -3.068684 1.180631 -0.058350 23 1 0 -3.140813 -1.036439 -0.574093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.295260 0.000000 3 C 2.293192 1.354862 0.000000 4 H 1.097691 2.970359 2.974206 0.000000 5 H 3.260307 1.068570 2.246339 3.911023 0.000000 6 H 3.260201 2.252398 1.069017 3.907601 2.891767 7 H 1.096981 3.031007 3.022836 1.865824 3.890138 8 O 1.456531 2.268234 1.406584 2.081471 3.318198 9 O 1.455766 1.410193 2.267106 2.084322 2.070609 10 C 3.330228 2.787125 3.102767 2.983995 3.247008 11 C 3.474880 3.173847 2.830725 3.156462 3.855464 12 C 3.971673 3.132750 2.484793 3.987815 3.704352 13 C 4.736262 3.138598 2.864348 4.945923 3.267165 14 C 4.731059 2.871665 3.279257 4.901388 2.635927 15 C 3.763003 2.358289 3.068543 3.756507 2.364043 16 H 3.311723 3.360274 3.781559 2.686738 3.861846 17 H 3.593751 3.927263 3.433667 3.037244 4.739228 18 H 4.431291 3.858936 2.885015 4.482657 4.507635 19 H 4.837852 3.077345 2.659232 5.270395 3.127609 20 H 5.065281 2.902819 3.505323 5.426321 2.295492 21 H 4.082319 2.688681 3.735101 4.106142 2.400185 22 H 5.687347 3.942613 4.352636 5.721452 3.653560 23 H 5.785396 4.246569 3.926147 5.911727 4.308225 6 7 8 9 10 6 H 0.000000 7 H 3.891065 0.000000 8 O 2.066989 2.081365 0.000000 9 O 3.321932 2.078812 2.331763 0.000000 10 C 3.774651 4.411166 3.445008 2.980442 0.000000 11 C 3.193539 4.549270 3.037387 3.604368 1.455324 12 C 2.395495 4.970675 3.106724 4.012825 2.424108 13 C 2.640089 5.696904 3.971549 4.334052 2.930198 14 C 3.477912 5.701927 4.417224 3.922184 2.491764 15 C 3.688839 4.764516 3.863758 2.911042 1.351018 16 H 4.587758 4.318589 3.798391 3.078343 1.086425 17 H 3.795243 4.595530 3.195189 4.086738 2.184613 18 H 2.469555 5.327414 3.299867 4.729649 3.422947 19 H 2.138267 5.664821 3.920743 4.427515 3.749494 20 H 3.658892 5.915298 4.791440 4.054740 3.372834 21 H 4.463359 4.966949 4.486893 2.953784 2.134035 22 H 4.506521 6.693794 5.421655 4.879100 2.966781 23 H 3.564596 6.762899 4.966728 5.423714 3.670299 11 12 13 14 15 11 C 0.000000 12 C 1.349137 0.000000 13 C 2.512734 1.504267 0.000000 14 C 2.896920 2.553336 1.541934 0.000000 15 C 2.420126 2.779033 2.554809 1.504338 0.000000 16 H 2.185711 3.378704 4.015160 3.485334 2.137436 17 H 1.087242 2.134482 3.503879 3.980820 3.380680 18 H 2.129044 1.089478 2.195308 3.525919 3.859474 19 H 3.315352 2.158033 1.109388 2.187879 3.238232 20 H 3.865762 3.399390 2.192850 1.105854 2.162505 21 H 3.422766 3.856445 3.514191 2.204243 1.089314 22 H 3.416545 3.181680 2.173494 1.113842 2.112921 23 H 3.137539 2.126171 1.111533 2.174979 3.359856 16 17 18 19 20 16 H 0.000000 17 H 2.469758 0.000000 18 H 4.284047 2.490463 0.000000 19 H 4.808994 4.243815 2.513209 0.000000 20 H 4.288444 4.949025 4.275265 2.329163 0.000000 21 H 2.500286 4.293846 4.928783 4.070416 2.451199 22 H 3.864271 4.439095 4.114020 2.964335 1.763448 23 H 4.732128 4.021524 2.528732 1.763861 2.804592 21 22 23 21 H 0.000000 22 H 2.628700 0.000000 23 H 4.289213 2.277409 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.472595 -0.009599 0.362988 2 6 0 0.740190 0.682593 -0.974122 3 6 0 0.758748 -0.671686 -1.009271 4 1 0 2.306121 -0.028089 1.447825 5 1 0 0.271661 1.454702 -1.545236 6 1 0 0.279101 -1.436830 -1.581364 7 1 0 3.517439 -0.001370 0.028919 8 8 0 1.812769 -1.168997 -0.221743 9 8 0 1.808857 1.162535 -0.189106 10 6 0 -0.608921 0.609492 1.463627 11 6 0 -0.744171 -0.837333 1.383802 12 6 0 -1.247058 -1.398374 0.264647 13 6 0 -2.091716 -0.648127 -0.728580 14 6 0 -2.088889 0.879995 -0.522678 15 6 0 -1.028860 1.367319 0.426999 16 1 0 -0.022952 1.020762 2.280827 17 1 0 -0.288053 -1.432280 2.171260 18 1 0 -1.200536 -2.474581 0.101624 19 1 0 -1.781161 -0.894703 -1.764678 20 1 0 -2.022722 1.405938 -1.493203 21 1 0 -0.800064 2.430689 0.367810 22 1 0 -3.069203 1.185491 -0.091051 23 1 0 -3.134149 -1.023714 -0.640407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9226417 1.0176458 0.9386875 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.2663595282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.003730 0.007843 0.000780 Ang= -1.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.273006775972E-01 A.U. after 14 cycles NFock= 13 Conv=0.65D-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 -0.000125532 0.000018262 0.000248759 2 6 0.018600059 -0.005924702 -0.015143153 3 6 0.014769230 0.003819067 -0.011168356 4 1 0.000034729 0.000034246 0.000004603 5 1 -0.000174995 0.000582409 0.000601277 6 1 0.000421937 -0.000170476 0.001022865 7 1 -0.000019613 -0.000002993 -0.000033469 8 8 -0.000025791 -0.000043487 0.000169562 9 8 -0.000211029 0.000142718 0.000270921 10 6 0.000940019 -0.000943193 -0.000807993 11 6 0.000765585 0.000674634 -0.000649194 12 6 -0.015855846 -0.005824127 0.010580895 13 6 0.000237259 0.000683570 -0.000981722 14 6 -0.000133480 -0.000227318 -0.000621383 15 6 -0.018709023 0.007883244 0.016416673 16 1 0.000035146 -0.000154032 -0.000095530 17 1 -0.000050206 0.000120481 -0.000035899 18 1 0.000033283 -0.000046594 0.000099379 19 1 -0.000667117 0.000204084 0.000651411 20 1 -0.000005437 -0.001087226 -0.000403622 21 1 0.000148636 0.000002151 0.000068908 22 1 -0.000032136 0.000193683 -0.000233461 23 1 0.000024323 0.000065600 0.000038528 ------------------------------------------------------------------- Cartesian Forces: Max 0.018709023 RMS 0.005460406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017134153 RMS 0.002146432 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00039 0.00217 0.00350 0.00496 0.00520 Eigenvalues --- 0.00670 0.00848 0.00897 0.00970 0.01104 Eigenvalues --- 0.01283 0.01467 0.01510 0.01630 0.01760 Eigenvalues --- 0.02112 0.02290 0.02343 0.02686 0.02955 Eigenvalues --- 0.03206 0.03243 0.03806 0.04955 0.04985 Eigenvalues --- 0.05126 0.05442 0.05657 0.05716 0.06238 Eigenvalues --- 0.06931 0.07272 0.08592 0.08908 0.08990 Eigenvalues --- 0.10280 0.10468 0.11196 0.13415 0.21210 Eigenvalues --- 0.21583 0.22331 0.23294 0.23343 0.23967 Eigenvalues --- 0.24132 0.25086 0.25249 0.26318 0.26601 Eigenvalues --- 0.26834 0.27695 0.28533 0.29758 0.30416 Eigenvalues --- 0.32053 0.32644 0.34264 0.38786 0.42240 Eigenvalues --- 0.56958 0.58731 0.67145 Eigenvectors required to have negative eigenvalues: D75 D78 D74 D77 D33 1 0.19656 0.19464 0.19063 0.18871 -0.18812 D41 D73 D72 D76 D71 1 -0.18558 0.18534 0.18421 0.18342 0.17828 RFO step: Lambda0=1.149135591D-03 Lambda=-2.10179910D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.04917374 RMS(Int)= 0.00167381 Iteration 2 RMS(Cart)= 0.00186103 RMS(Int)= 0.00068517 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00068517 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07434 0.00000 0.00000 0.00016 0.00016 2.07450 R2 2.07299 -0.00001 0.00000 -0.00037 -0.00037 2.07262 R3 2.75245 -0.00022 0.00000 0.00160 0.00151 2.75396 R4 2.75100 -0.00014 0.00000 0.00215 0.00216 2.75316 R5 2.56032 -0.00179 0.00000 -0.01123 -0.01097 2.54935 R6 2.01931 -0.00052 0.00000 -0.00020 0.00040 2.01971 R7 2.66488 0.00024 0.00000 -0.00419 -0.00409 2.66079 R8 4.45652 0.01713 0.00000 0.18955 0.18965 4.64617 R9 2.02015 0.00198 0.00000 0.00310 0.00242 2.02257 R10 2.65806 0.00009 0.00000 -0.00379 -0.00385 2.65420 R11 4.46739 0.00801 0.00000 0.09484 0.09394 4.56134 R12 4.33785 0.00187 0.00000 0.10075 0.10167 4.43952 R13 4.52683 0.01261 0.00000 0.10885 0.10901 4.63584 R14 4.04074 0.00299 0.00000 -0.03078 -0.03125 4.00949 R15 2.75016 0.00202 0.00000 0.01219 0.01238 2.76255 R16 2.55305 0.00122 0.00000 -0.00903 -0.00920 2.54385 R17 2.05305 -0.00011 0.00000 0.00015 0.00015 2.05320 R18 2.54950 0.00098 0.00000 -0.00759 -0.00721 2.54229 R19 2.05459 -0.00011 0.00000 0.00043 0.00043 2.05502 R20 2.84265 -0.00073 0.00000 -0.00134 -0.00163 2.84102 R21 2.05881 0.00003 0.00000 -0.00090 -0.00090 2.05792 R22 2.91383 0.00061 0.00000 0.00018 -0.00009 2.91375 R23 2.09644 -0.00005 0.00000 0.00240 0.00340 2.09984 R24 2.10049 -0.00004 0.00000 -0.00061 -0.00061 2.09988 R25 2.84279 0.00010 0.00000 -0.00316 -0.00347 2.83931 R26 2.08976 -0.00032 0.00000 -0.00182 -0.00201 2.08775 R27 2.10486 -0.00001 0.00000 0.00155 0.00155 2.10641 R28 2.05851 0.00003 0.00000 -0.00209 -0.00209 2.05642 A1 2.03258 0.00000 0.00000 0.00096 0.00096 2.03354 A2 1.89088 -0.00015 0.00000 -0.00183 -0.00185 1.88902 A3 1.89570 -0.00017 0.00000 -0.00132 -0.00129 1.89442 A4 1.89146 0.00031 0.00000 0.00150 0.00152 1.89298 A5 1.88887 0.00028 0.00000 0.00052 0.00050 1.88936 A6 1.85680 -0.00029 0.00000 0.00012 0.00010 1.85690 A7 2.36655 0.00048 0.00000 0.00117 0.00032 2.36687 A8 1.92224 -0.00036 0.00000 0.00289 0.00237 1.92461 A9 1.89221 -0.00097 0.00000 -0.00098 -0.00085 1.89136 A10 1.96479 0.00069 0.00000 0.01024 0.00990 1.97469 A11 1.71017 0.00252 0.00000 -0.01211 -0.01125 1.69892 A12 2.37918 -0.00058 0.00000 -0.00575 -0.00787 2.37132 A13 1.92746 0.00073 0.00000 0.00399 0.00438 1.93184 A14 1.96361 0.00026 0.00000 0.00931 0.00994 1.97355 A15 1.99411 0.00343 0.00000 0.07293 0.07272 2.06683 A16 0.96483 -0.00161 0.00000 -0.02485 -0.02460 0.94023 A17 1.43231 0.00540 0.00000 0.06324 0.06352 1.49583 A18 1.87206 0.00247 0.00000 -0.01994 -0.02167 1.85039 A19 0.98620 -0.00242 0.00000 -0.01426 -0.01443 0.97177 A20 1.85751 -0.00029 0.00000 -0.00358 -0.00373 1.85377 A21 1.85730 0.00027 0.00000 -0.00288 -0.00260 1.85470 A22 2.07908 0.00038 0.00000 0.00455 0.00351 2.08259 A23 2.05751 -0.00017 0.00000 -0.00563 -0.00517 2.05234 A24 2.13230 -0.00013 0.00000 0.00315 0.00363 2.13593 A25 2.08698 0.00029 0.00000 0.00679 0.00634 2.09332 A26 2.05477 -0.00028 0.00000 -0.00585 -0.00566 2.04911 A27 2.12895 -0.00003 0.00000 0.00104 0.00122 2.13017 A28 1.99156 -0.00114 0.00000 -0.04085 -0.04043 1.95113 A29 1.42723 -0.00106 0.00000 -0.00789 -0.00910 1.41813 A30 1.41175 0.00122 0.00000 0.01108 0.01180 1.42356 A31 2.15270 -0.00068 0.00000 0.00295 0.00204 2.15474 A32 2.11647 0.00042 0.00000 0.00364 0.00347 2.11994 A33 2.00187 0.00047 0.00000 0.00010 0.00028 2.00215 A34 1.98786 0.00076 0.00000 -0.00063 -0.00330 1.98457 A35 1.92689 -0.00010 0.00000 -0.00317 -0.00301 1.92388 A36 1.88147 -0.00093 0.00000 0.00383 0.00495 1.88642 A37 1.92247 -0.00047 0.00000 0.00043 0.00224 1.92471 A38 1.90287 0.00022 0.00000 -0.00197 -0.00138 1.90149 A39 1.83539 0.00049 0.00000 0.00180 0.00090 1.83629 A40 1.98956 0.00080 0.00000 0.00229 0.00171 1.99127 A41 1.93291 0.00035 0.00000 0.00581 0.00656 1.93947 A42 1.89858 -0.00052 0.00000 -0.00536 -0.00542 1.89316 A43 1.93672 -0.00104 0.00000 -0.00159 -0.00238 1.93434 A44 1.86157 0.00009 0.00000 -0.00380 -0.00330 1.85827 A45 1.83621 0.00026 0.00000 0.00207 0.00231 1.83852 A46 1.63067 0.00144 0.00000 -0.01155 -0.01126 1.61940 A47 1.63029 -0.00061 0.00000 0.00078 -0.00039 1.62990 A48 1.66453 -0.00118 0.00000 -0.01826 -0.01779 1.64674 A49 2.08273 0.00015 0.00000 -0.02261 -0.02294 2.05979 A50 1.44341 -0.00031 0.00000 -0.01140 -0.01213 1.43128 A51 1.37254 0.00005 0.00000 0.00846 0.00870 1.38124 A52 2.11964 -0.00110 0.00000 -0.00652 -0.00651 2.11313 A53 2.12231 0.00094 0.00000 0.00849 0.00856 2.13087 A54 2.01521 0.00021 0.00000 0.00510 0.00464 2.01986 A55 1.81935 0.00285 0.00000 0.05821 0.05736 1.87672 A56 1.66072 0.00239 0.00000 -0.02357 -0.02528 1.63543 D1 1.97331 0.00009 0.00000 0.00453 0.00449 1.97780 D2 -2.08970 0.00019 0.00000 0.00550 0.00546 -2.08424 D3 -0.06203 0.00052 0.00000 0.00691 0.00684 -0.05519 D4 -1.95328 -0.00019 0.00000 -0.00369 -0.00373 -1.95701 D5 2.10825 -0.00025 0.00000 -0.00436 -0.00440 2.10384 D6 0.07883 -0.00060 0.00000 -0.00641 -0.00647 0.07236 D7 -0.06677 0.00071 0.00000 0.01421 0.01395 -0.05281 D8 2.88262 0.00378 0.00000 0.07107 0.07087 2.95349 D9 -2.91980 -0.00324 0.00000 -0.05584 -0.05614 -2.97594 D10 0.02958 -0.00017 0.00000 0.00102 0.00078 0.03036 D11 1.51084 -0.00554 0.00000 -0.04267 -0.04379 1.46705 D12 -1.82297 -0.00247 0.00000 0.01420 0.01313 -1.80983 D13 1.08050 -0.00465 0.00000 0.00826 0.00762 1.08811 D14 -2.35464 -0.00076 0.00000 0.07862 0.07822 -2.27642 D15 -0.06816 0.00048 0.00000 0.00347 0.00367 -0.06450 D16 -2.99240 -0.00250 0.00000 -0.04797 -0.04806 -3.04046 D17 1.90458 0.00046 0.00000 -0.00227 -0.00170 1.90288 D18 0.93297 -0.00140 0.00000 -0.04401 -0.04460 0.88837 D19 -1.19305 -0.00038 0.00000 -0.03629 -0.03685 -1.22990 D20 3.06575 -0.00038 0.00000 -0.03950 -0.03957 3.02618 D21 -1.06368 -0.00179 0.00000 -0.04168 -0.04215 -1.10583 D22 3.09349 -0.00077 0.00000 -0.03396 -0.03439 3.05909 D23 1.06910 -0.00077 0.00000 -0.03718 -0.03712 1.03199 D24 -1.65138 0.00444 0.00000 0.07640 0.07705 -1.57433 D25 -0.75799 0.00339 0.00000 0.10111 0.09861 -0.65938 D26 1.68521 0.00129 0.00000 0.01916 0.01964 1.70486 D27 2.57860 0.00025 0.00000 0.04387 0.04120 2.61980 D28 0.02169 -0.00022 0.00000 -0.00493 -0.00475 0.01694 D29 3.01998 0.00195 0.00000 0.03580 0.03628 3.05626 D30 2.46870 -0.00112 0.00000 0.01377 0.01331 2.48200 D31 0.33772 0.00031 0.00000 0.03256 0.03170 0.36942 D32 -1.71992 0.00001 0.00000 0.02596 0.02549 -1.69443 D33 0.43531 0.00175 0.00000 -0.07523 -0.07718 0.35813 D34 -0.46552 -0.00063 0.00000 -0.04465 -0.04347 -0.50899 D35 -0.33951 0.00076 0.00000 -0.03496 -0.03591 -0.37541 D36 1.80613 -0.00060 0.00000 -0.03998 -0.04124 1.76489 D37 -2.43862 -0.00014 0.00000 -0.04058 -0.04158 -2.48020 D38 -2.37873 0.00075 0.00000 0.03523 0.03584 -2.34289 D39 -0.23309 -0.00061 0.00000 0.03021 0.03050 -0.20258 D40 1.80534 -0.00015 0.00000 0.02961 0.03016 1.83551 D41 -0.85661 -0.00272 0.00000 -0.13202 -0.13355 -0.99016 D42 0.32552 0.00098 0.00000 -0.03889 -0.03949 0.28604 D43 0.03468 0.00008 0.00000 0.02698 0.02690 0.06158 D44 3.01054 -0.00002 0.00000 0.04009 0.04005 3.05060 D45 -2.93008 -0.00035 0.00000 0.01398 0.01405 -2.91603 D46 0.04579 -0.00046 0.00000 0.02709 0.02720 0.07299 D47 -1.24312 -0.00105 0.00000 -0.02921 -0.02850 -1.27162 D48 -1.31011 0.00004 0.00000 -0.00016 -0.00015 -1.31026 D49 0.43435 -0.00101 0.00000 -0.03629 -0.03666 0.39770 D50 -2.96142 -0.00071 0.00000 -0.00160 -0.00146 -2.96287 D51 1.71373 -0.00060 0.00000 -0.01654 -0.01593 1.69780 D52 1.64674 0.00049 0.00000 0.01251 0.01242 1.65916 D53 -2.89198 -0.00056 0.00000 -0.02362 -0.02409 -2.91607 D54 -0.00456 -0.00026 0.00000 0.01107 0.01111 0.00655 D55 1.31276 -0.00150 0.00000 0.01460 0.01398 1.32673 D56 -0.36501 0.00105 0.00000 0.05235 0.05301 -0.31200 D57 2.95232 -0.00047 0.00000 0.00432 0.00466 2.95698 D58 -1.65582 -0.00137 0.00000 0.00155 0.00083 -1.65499 D59 2.94960 0.00118 0.00000 0.03930 0.03986 2.98946 D60 -0.01626 -0.00034 0.00000 -0.00873 -0.00849 -0.02474 D61 -1.76610 0.00086 0.00000 -0.06083 -0.06046 -1.82656 D62 0.40729 0.00073 0.00000 -0.06326 -0.06234 0.34495 D63 2.40325 0.00074 0.00000 -0.06065 -0.06011 2.34314 D64 0.21501 -0.00129 0.00000 -0.11480 -0.11478 0.10023 D65 2.38840 -0.00143 0.00000 -0.11722 -0.11666 2.27174 D66 -1.89883 -0.00141 0.00000 -0.11461 -0.11442 -2.01325 D67 -3.09183 0.00014 0.00000 -0.06933 -0.06911 3.12225 D68 -0.91844 0.00001 0.00000 -0.07175 -0.07099 -0.98943 D69 1.07752 0.00002 0.00000 -0.06914 -0.06875 1.00876 D70 0.21725 0.00080 0.00000 0.09944 0.09947 0.31673 D71 2.41592 0.00032 0.00000 0.10391 0.10306 2.51898 D72 -1.85741 0.00053 0.00000 0.10652 0.10632 -1.75108 D73 -1.95850 0.00073 0.00000 0.10378 0.10417 -1.85434 D74 0.24016 0.00025 0.00000 0.10825 0.10776 0.34792 D75 2.25002 0.00046 0.00000 0.11086 0.11102 2.36104 D76 2.31913 0.00028 0.00000 0.10250 0.10263 2.42176 D77 -1.76539 -0.00020 0.00000 0.10697 0.10622 -1.65917 D78 0.24447 0.00001 0.00000 0.10958 0.10948 0.35395 D79 -0.47028 -0.00218 0.00000 0.05151 0.05304 -0.41724 D80 1.74008 -0.00162 0.00000 0.04868 0.04821 1.78830 D81 -2.49522 -0.00132 0.00000 0.04757 0.04821 -2.44702 D82 1.12905 0.00170 0.00000 -0.04540 -0.04538 1.08367 D83 1.54640 0.00028 0.00000 -0.06691 -0.06698 1.47943 D84 -0.54864 0.00052 0.00000 -0.03145 -0.03110 -0.57974 D85 2.83244 0.00012 0.00000 -0.06473 -0.06485 2.76759 D86 -1.06762 0.00145 0.00000 -0.05377 -0.05365 -1.12127 D87 -0.65026 0.00003 0.00000 -0.07529 -0.07525 -0.72551 D88 -2.74531 0.00027 0.00000 -0.03983 -0.03937 -2.78468 D89 0.63578 -0.00014 0.00000 -0.07311 -0.07312 0.56265 D90 -3.05855 0.00160 0.00000 -0.05333 -0.05338 -3.11192 D91 -2.64119 0.00018 0.00000 -0.07484 -0.07498 -2.71617 D92 1.54695 0.00042 0.00000 -0.03938 -0.03910 1.50785 D93 -1.35515 0.00002 0.00000 -0.07267 -0.07285 -1.42800 D94 -1.55796 0.00066 0.00000 0.06767 0.06756 -1.49040 D95 0.66993 0.00119 0.00000 0.07399 0.07309 0.74302 D96 2.67673 0.00095 0.00000 0.06991 0.06934 2.74607 Item Value Threshold Converged? Maximum Force 0.017134 0.000450 NO RMS Force 0.002146 0.000300 NO Maximum Displacement 0.224684 0.001800 NO RMS Displacement 0.049611 0.001200 NO Predicted change in Energy=-7.936854D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.536046 0.027106 0.289037 2 6 0 0.767057 0.631582 -1.037477 3 6 0 0.808189 -0.716662 -1.015162 4 1 0 2.393590 0.052435 1.377236 5 1 0 0.235285 1.370313 -1.597650 6 1 0 0.296613 -1.509273 -1.520729 7 1 0 3.572532 0.038026 -0.069450 8 8 0 1.881205 -1.167368 -0.228876 9 8 0 1.838828 1.164690 -0.296092 10 6 0 -0.602791 0.621884 1.472924 11 6 0 -0.778855 -0.828450 1.421753 12 6 0 -1.312419 -1.401838 0.327940 13 6 0 -2.099666 -0.644110 -0.704682 14 6 0 -2.123644 0.879746 -0.470781 15 6 0 -1.044267 1.376117 0.449038 16 1 0 0.019037 1.025593 2.267181 17 1 0 -0.334547 -1.415163 2.222349 18 1 0 -1.300409 -2.481895 0.189150 19 1 0 -1.716880 -0.871483 -1.722774 20 1 0 -2.107167 1.429895 -1.428710 21 1 0 -0.795863 2.431809 0.359524 22 1 0 -3.094240 1.148467 0.006931 23 1 0 -3.142614 -1.027391 -0.692991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292238 0.000000 3 C 2.289021 1.349056 0.000000 4 H 1.097776 2.968478 2.971292 0.000000 5 H 3.264551 1.068783 2.241200 3.904488 0.000000 6 H 3.263553 2.244573 1.070299 3.903133 2.881266 7 H 1.096784 3.026562 3.017535 1.866282 3.904818 8 O 1.457333 2.265256 1.404545 2.080878 3.320003 9 O 1.456910 1.408031 2.262469 2.084442 2.075496 10 C 3.407000 2.859841 3.158027 3.051512 3.269700 11 C 3.606049 3.251054 2.910285 3.292772 3.870379 12 C 4.105372 3.213002 2.601993 4.117090 3.713234 13 C 4.788302 3.155351 2.925283 5.000890 3.210496 14 C 4.797607 2.956160 3.382383 4.950254 2.659894 15 C 3.829370 2.458649 3.155186 3.799020 2.413756 16 H 3.353411 3.411092 3.798946 2.716164 3.886195 17 H 3.749419 4.003644 3.503602 3.211042 4.761930 18 H 4.585134 3.933544 3.002099 4.634653 4.515586 19 H 4.789804 2.983082 2.626910 5.230645 2.975274 20 H 5.145668 3.008576 3.643903 5.479740 2.349292 21 H 4.109645 2.763177 3.791518 4.107283 2.453685 22 H 5.747795 4.033307 4.444359 5.761536 3.702652 23 H 5.858628 4.261031 3.976077 6.008446 4.239999 6 7 8 9 10 6 H 0.000000 7 H 3.902819 0.000000 8 O 2.072853 2.083021 0.000000 9 O 3.320880 2.080016 2.333412 0.000000 10 C 3.783215 4.489223 3.502539 3.063586 0.000000 11 C 3.205987 4.680709 3.148867 3.711585 1.461877 12 C 2.453182 5.108216 3.250270 4.111793 2.431051 13 C 2.675180 5.748274 4.043207 4.353210 2.930075 14 C 3.559136 5.772000 4.504222 3.976543 2.481426 15 C 3.742114 4.834682 3.935387 2.985324 1.346147 16 H 4.566274 4.366058 3.808812 3.146642 1.086507 17 H 3.797085 4.757034 3.313528 4.209721 2.187042 18 H 2.533804 5.492034 3.467766 4.836099 3.430479 19 H 2.121733 5.615921 3.907109 4.338719 3.699165 20 H 3.798069 6.003655 4.908410 4.113883 3.366825 21 H 4.501220 4.999709 4.524045 2.996168 2.133721 22 H 4.571127 6.759050 5.493064 4.942393 2.938323 23 H 3.570104 6.827672 5.047153 5.456878 3.723170 11 12 13 14 15 11 C 0.000000 12 C 1.345321 0.000000 13 C 2.510029 1.503403 0.000000 14 C 2.882373 2.549837 1.541889 0.000000 15 C 2.424198 2.793493 2.554653 1.502500 0.000000 16 H 2.188346 3.380215 4.013574 3.479769 2.135212 17 H 1.087472 2.131946 3.503952 3.964899 3.382245 18 H 2.127254 1.089004 2.194357 3.523330 3.875230 19 H 3.281736 2.156454 1.111186 2.190833 3.197011 20 H 3.871650 3.425808 2.196763 1.104792 2.158376 21 H 3.428980 3.868420 3.506239 2.204837 1.088211 22 H 3.357220 3.127617 2.170000 1.114664 2.109424 23 H 3.177904 2.128879 1.111208 2.173672 3.388826 16 17 18 19 20 16 H 0.000000 17 H 2.466642 0.000000 18 H 4.285047 2.490925 0.000000 19 H 4.746794 4.215499 2.534231 0.000000 20 H 4.282968 4.956487 4.309342 2.352688 0.000000 21 H 2.506124 4.299083 4.942477 4.011979 2.433337 22 H 3.849197 4.369917 4.053463 2.994862 1.764817 23 H 4.793058 4.066302 2.507483 1.765638 2.766168 21 22 23 21 H 0.000000 22 H 2.655903 0.000000 23 H 4.310579 2.286174 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.513601 0.009723 0.397954 2 6 0 0.802540 0.658126 -0.982697 3 6 0 0.838236 -0.690394 -0.995819 4 1 0 2.326708 0.005910 1.479697 5 1 0 0.296657 1.414263 -1.543622 6 1 0 0.345196 -1.466594 -1.543511 7 1 0 3.563951 0.025830 0.082614 8 8 0 1.876587 -1.167211 -0.178986 9 8 0 1.844763 1.165979 -0.183693 10 6 0 -0.669164 0.585863 1.468334 11 6 0 -0.847806 -0.861730 1.370119 12 6 0 -1.337953 -1.402604 0.240030 13 6 0 -2.079650 -0.613416 -0.802701 14 6 0 -2.108134 0.903563 -0.528140 15 6 0 -1.065754 1.369778 0.448380 16 1 0 -0.079104 0.964924 2.298175 17 1 0 -0.438670 -1.472094 2.171779 18 1 0 -1.323854 -2.478503 0.072185 19 1 0 -1.656180 -0.814559 -1.810148 20 1 0 -2.050542 1.479629 -1.469095 21 1 0 -0.810376 2.426407 0.398184 22 1 0 -3.096610 1.163435 -0.083330 23 1 0 -3.123470 -0.992227 -0.844243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9091411 0.9776813 0.9067292 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8581629580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.004375 0.011419 0.001560 Ang= -1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.350902065081E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9991 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 -0.000194475 0.000076792 0.000544656 2 6 0.015069688 -0.002358017 -0.013143553 3 6 0.010568582 -0.000190588 -0.009926278 4 1 0.000113249 0.000084171 0.000006963 5 1 0.000272240 0.000711921 0.001219222 6 1 0.001144369 -0.000295774 0.001985273 7 1 -0.000042812 -0.000020808 -0.000092595 8 8 0.000255683 -0.000102755 0.000294054 9 8 -0.000114568 0.000422660 0.000602834 10 6 0.002555635 -0.003789536 -0.000121094 11 6 0.002308604 0.002526102 0.000240220 12 6 -0.013670533 -0.004819155 0.007344700 13 6 0.000481052 0.000903410 -0.001575360 14 6 -0.000591936 -0.000291980 -0.000950537 15 6 -0.016744438 0.007791990 0.013573713 16 1 0.000100808 -0.000274842 -0.000119324 17 1 -0.000142368 0.000190039 0.000044371 18 1 -0.000269735 -0.000190210 0.000275011 19 1 -0.001036844 0.000417856 0.001314819 20 1 -0.000096334 -0.001513076 -0.001090197 21 1 0.000146083 0.000154921 0.000194039 22 1 -0.000145384 0.000478388 -0.000487047 23 1 0.000033433 0.000088490 -0.000133890 ------------------------------------------------------------------- Cartesian Forces: Max 0.016744438 RMS 0.004597580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013434381 RMS 0.001721171 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00074 0.00218 0.00408 0.00514 0.00522 Eigenvalues --- 0.00728 0.00852 0.00896 0.00982 0.01152 Eigenvalues --- 0.01287 0.01463 0.01509 0.01637 0.01757 Eigenvalues --- 0.02113 0.02288 0.02339 0.02679 0.02952 Eigenvalues --- 0.03189 0.03229 0.03794 0.04939 0.04962 Eigenvalues --- 0.05111 0.05423 0.05648 0.05709 0.06219 Eigenvalues --- 0.06890 0.07271 0.08592 0.08885 0.08927 Eigenvalues --- 0.10277 0.10455 0.11159 0.13390 0.21112 Eigenvalues --- 0.21480 0.22265 0.23262 0.23304 0.23948 Eigenvalues --- 0.24109 0.25084 0.25240 0.26312 0.26592 Eigenvalues --- 0.26821 0.27692 0.28528 0.29714 0.30323 Eigenvalues --- 0.32016 0.32625 0.34166 0.38789 0.42229 Eigenvalues --- 0.56930 0.58655 0.67143 Eigenvectors required to have negative eigenvalues: D33 D75 D78 D74 D73 1 -0.20781 0.19162 0.18608 0.18438 0.18093 D77 D72 D76 D41 R12 1 0.17885 0.17753 0.17539 -0.17536 0.17280 RFO step: Lambda0=2.850859851D-03 Lambda=-1.55004866D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.05097846 RMS(Int)= 0.00158493 Iteration 2 RMS(Cart)= 0.00182358 RMS(Int)= 0.00065663 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00065663 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07450 -0.00001 0.00000 0.00000 0.00000 2.07449 R2 2.07262 -0.00001 0.00000 -0.00015 -0.00015 2.07247 R3 2.75396 0.00025 0.00000 0.00115 0.00112 2.75508 R4 2.75316 0.00013 0.00000 0.00160 0.00166 2.75482 R5 2.54935 0.00096 0.00000 -0.00310 -0.00272 2.54663 R6 2.01971 -0.00032 0.00000 -0.00010 0.00041 2.02012 R7 2.66079 0.00042 0.00000 -0.00344 -0.00336 2.65743 R8 4.64617 0.01343 0.00000 0.17817 0.17834 4.82451 R9 2.02257 0.00127 0.00000 0.00184 0.00137 2.02394 R10 2.65420 0.00041 0.00000 -0.00222 -0.00231 2.65189 R11 4.56134 0.00644 0.00000 0.10225 0.10129 4.66263 R12 4.43952 0.00186 0.00000 0.12081 0.12152 4.56104 R13 4.63584 0.00977 0.00000 0.11345 0.11359 4.74943 R14 4.00949 0.00268 0.00000 0.01914 0.01872 4.02821 R15 2.76255 -0.00012 0.00000 0.00410 0.00423 2.76678 R16 2.54385 0.00290 0.00000 -0.00305 -0.00325 2.54060 R17 2.05320 -0.00013 0.00000 0.00000 0.00000 2.05320 R18 2.54229 0.00213 0.00000 -0.00251 -0.00215 2.54014 R19 2.05502 -0.00013 0.00000 0.00034 0.00034 2.05536 R20 2.84102 0.00017 0.00000 0.00054 0.00034 2.84136 R21 2.05792 0.00015 0.00000 -0.00092 -0.00092 2.05699 R22 2.91375 0.00043 0.00000 -0.00103 -0.00135 2.91240 R23 2.09984 -0.00064 0.00000 -0.00055 0.00033 2.10017 R24 2.09988 -0.00006 0.00000 -0.00078 -0.00078 2.09909 R25 2.83931 0.00085 0.00000 -0.00057 -0.00076 2.83855 R26 2.08775 -0.00003 0.00000 -0.00086 -0.00094 2.08682 R27 2.10641 0.00003 0.00000 0.00102 0.00102 2.10743 R28 2.05642 0.00017 0.00000 -0.00183 -0.00183 2.05459 A1 2.03354 0.00000 0.00000 0.00043 0.00043 2.03397 A2 1.88902 -0.00013 0.00000 -0.00055 -0.00058 1.88844 A3 1.89442 -0.00020 0.00000 -0.00105 -0.00102 1.89340 A4 1.89298 0.00011 0.00000 0.00049 0.00050 1.89349 A5 1.88936 0.00008 0.00000 0.00021 0.00017 1.88953 A6 1.85690 0.00016 0.00000 0.00049 0.00052 1.85742 A7 2.36687 0.00012 0.00000 -0.00127 -0.00175 2.36511 A8 1.92461 -0.00028 0.00000 0.00211 0.00162 1.92623 A9 1.89136 -0.00086 0.00000 -0.00210 -0.00211 1.88925 A10 1.97469 0.00069 0.00000 0.00763 0.00757 1.98225 A11 1.69892 0.00182 0.00000 -0.00792 -0.00694 1.69198 A12 2.37132 -0.00054 0.00000 -0.00445 -0.00610 2.36521 A13 1.93184 0.00001 0.00000 0.00118 0.00156 1.93340 A14 1.97355 0.00077 0.00000 0.00710 0.00782 1.98136 A15 2.06683 0.00288 0.00000 0.06455 0.06393 2.13076 A16 0.94023 -0.00102 0.00000 -0.02447 -0.02399 0.91624 A17 1.49583 0.00410 0.00000 0.05834 0.05820 1.55403 A18 1.85039 0.00177 0.00000 -0.03492 -0.03588 1.81451 A19 0.97177 -0.00193 0.00000 -0.02065 -0.02036 0.95141 A20 1.85377 -0.00003 0.00000 -0.00163 -0.00180 1.85197 A21 1.85470 0.00018 0.00000 -0.00166 -0.00143 1.85327 A22 2.08259 0.00034 0.00000 0.00382 0.00283 2.08543 A23 2.05234 -0.00026 0.00000 -0.00319 -0.00277 2.04957 A24 2.13593 0.00001 0.00000 0.00155 0.00199 2.13792 A25 2.09332 0.00040 0.00000 0.00515 0.00472 2.09804 A26 2.04911 -0.00034 0.00000 -0.00298 -0.00283 2.04628 A27 2.13017 -0.00003 0.00000 -0.00001 0.00015 2.13033 A28 1.95113 -0.00106 0.00000 -0.04337 -0.04295 1.90818 A29 1.41813 -0.00083 0.00000 0.00129 0.00003 1.41816 A30 1.42356 0.00098 0.00000 0.01440 0.01510 1.43866 A31 2.15474 -0.00055 0.00000 -0.00078 -0.00150 2.15324 A32 2.11994 0.00028 0.00000 0.00260 0.00251 2.12244 A33 2.00215 0.00040 0.00000 0.00188 0.00217 2.00432 A34 1.98457 0.00071 0.00000 -0.00291 -0.00522 1.97935 A35 1.92388 -0.00024 0.00000 -0.00376 -0.00362 1.92027 A36 1.88642 -0.00056 0.00000 0.00541 0.00639 1.89281 A37 1.92471 -0.00019 0.00000 0.00173 0.00317 1.92788 A38 1.90149 -0.00011 0.00000 -0.00203 -0.00143 1.90005 A39 1.83629 0.00036 0.00000 0.00205 0.00132 1.83761 A40 1.99127 0.00045 0.00000 -0.00235 -0.00297 1.98830 A41 1.93947 0.00029 0.00000 0.00255 0.00310 1.94257 A42 1.89316 -0.00047 0.00000 -0.00343 -0.00337 1.88980 A43 1.93434 -0.00069 0.00000 0.00264 0.00216 1.93650 A44 1.85827 0.00019 0.00000 -0.00132 -0.00094 1.85733 A45 1.83852 0.00020 0.00000 0.00187 0.00203 1.84055 A46 1.61940 0.00076 0.00000 -0.01203 -0.01191 1.60750 A47 1.62990 -0.00057 0.00000 0.00325 0.00212 1.63202 A48 1.64674 -0.00091 0.00000 -0.01650 -0.01591 1.63083 A49 2.05979 -0.00028 0.00000 -0.02417 -0.02460 2.03519 A50 1.43128 -0.00033 0.00000 -0.00976 -0.01034 1.42094 A51 1.38124 0.00005 0.00000 0.01148 0.01171 1.39295 A52 2.11313 -0.00073 0.00000 -0.00602 -0.00595 2.10718 A53 2.13087 0.00071 0.00000 0.00611 0.00619 2.13707 A54 2.01986 0.00015 0.00000 0.00528 0.00483 2.02469 A55 1.87672 0.00253 0.00000 0.05080 0.04961 1.92633 A56 1.63543 0.00173 0.00000 -0.02713 -0.02850 1.60693 D1 1.97780 0.00014 0.00000 0.00325 0.00321 1.98100 D2 -2.08424 0.00012 0.00000 0.00375 0.00370 -2.08055 D3 -0.05519 0.00035 0.00000 0.00448 0.00441 -0.05078 D4 -1.95701 -0.00032 0.00000 -0.00506 -0.00510 -1.96211 D5 2.10384 -0.00024 0.00000 -0.00504 -0.00507 2.09877 D6 0.07236 -0.00049 0.00000 -0.00596 -0.00601 0.06635 D7 -0.05281 0.00054 0.00000 0.01182 0.01158 -0.04124 D8 2.95349 0.00313 0.00000 0.05227 0.05208 3.00557 D9 -2.97594 -0.00286 0.00000 -0.04295 -0.04329 -3.01923 D10 0.03036 -0.00027 0.00000 -0.00251 -0.00278 0.02758 D11 1.46705 -0.00443 0.00000 -0.03375 -0.03500 1.43205 D12 -1.80983 -0.00184 0.00000 0.00670 0.00551 -1.80432 D13 1.08811 -0.00406 0.00000 0.01864 0.01815 1.10626 D14 -2.27642 -0.00068 0.00000 0.07402 0.07371 -2.20271 D15 -0.06450 0.00048 0.00000 0.00533 0.00553 -0.05896 D16 -3.04046 -0.00205 0.00000 -0.03516 -0.03524 -3.07570 D17 1.90288 0.00027 0.00000 0.00002 0.00053 1.90341 D18 0.88837 -0.00106 0.00000 -0.04918 -0.04974 0.83863 D19 -1.22990 -0.00035 0.00000 -0.04223 -0.04280 -1.27270 D20 3.02618 -0.00035 0.00000 -0.04622 -0.04629 2.97989 D21 -1.10583 -0.00128 0.00000 -0.04753 -0.04800 -1.15383 D22 3.05909 -0.00056 0.00000 -0.04058 -0.04106 3.01803 D23 1.03199 -0.00056 0.00000 -0.04457 -0.04455 0.98744 D24 -1.57433 0.00355 0.00000 0.07447 0.07537 -1.49895 D25 -0.65938 0.00261 0.00000 0.08755 0.08464 -0.57474 D26 1.70486 0.00095 0.00000 0.03369 0.03444 1.73930 D27 2.61980 0.00002 0.00000 0.04677 0.04371 2.66351 D28 0.01694 -0.00007 0.00000 -0.00130 -0.00109 0.01585 D29 3.05626 0.00180 0.00000 0.02841 0.02879 3.08505 D30 2.48200 -0.00094 0.00000 0.00986 0.00947 2.49147 D31 0.36942 0.00012 0.00000 0.02576 0.02487 0.39429 D32 -1.69443 -0.00013 0.00000 0.02036 0.01991 -1.67452 D33 0.35813 0.00136 0.00000 -0.07961 -0.08132 0.27680 D34 -0.50899 -0.00038 0.00000 -0.03550 -0.03437 -0.54336 D35 -0.37541 0.00038 0.00000 -0.04768 -0.04873 -0.42414 D36 1.76489 -0.00061 0.00000 -0.05121 -0.05276 1.71213 D37 -2.48020 -0.00023 0.00000 -0.05313 -0.05418 -2.53439 D38 -2.34289 0.00060 0.00000 0.03393 0.03449 -2.30840 D39 -0.20258 -0.00039 0.00000 0.03040 0.03046 -0.17212 D40 1.83551 -0.00001 0.00000 0.02848 0.02904 1.86454 D41 -0.99016 -0.00213 0.00000 -0.13268 -0.13402 -1.12417 D42 0.28604 0.00086 0.00000 -0.03862 -0.03924 0.24680 D43 0.06158 0.00012 0.00000 0.02969 0.02957 0.09115 D44 3.05060 0.00032 0.00000 0.04513 0.04499 3.09559 D45 -2.91603 -0.00045 0.00000 0.01515 0.01524 -2.90079 D46 0.07299 -0.00025 0.00000 0.03059 0.03065 0.10364 D47 -1.27162 -0.00108 0.00000 -0.03141 -0.03053 -1.30215 D48 -1.31026 -0.00027 0.00000 -0.00247 -0.00244 -1.31270 D49 0.39770 -0.00136 0.00000 -0.03559 -0.03586 0.36184 D50 -2.96287 -0.00057 0.00000 -0.00491 -0.00471 -2.96758 D51 1.69780 -0.00051 0.00000 -0.01659 -0.01590 1.68190 D52 1.65916 0.00030 0.00000 0.01235 0.01219 1.67135 D53 -2.91607 -0.00078 0.00000 -0.02077 -0.02122 -2.93729 D54 0.00655 0.00001 0.00000 0.00991 0.00992 0.01647 D55 1.32673 -0.00078 0.00000 0.01669 0.01594 1.34268 D56 -0.31200 0.00125 0.00000 0.04528 0.04575 -0.26625 D57 2.95698 -0.00011 0.00000 0.00823 0.00844 2.96542 D58 -1.65499 -0.00097 0.00000 0.00075 0.00000 -1.65499 D59 2.98946 0.00106 0.00000 0.02934 0.02981 3.01927 D60 -0.02474 -0.00030 0.00000 -0.00772 -0.00750 -0.03224 D61 -1.82656 0.00043 0.00000 -0.05409 -0.05376 -1.88032 D62 0.34495 0.00052 0.00000 -0.05693 -0.05627 0.28868 D63 2.34314 0.00051 0.00000 -0.05348 -0.05308 2.29007 D64 0.10023 -0.00142 0.00000 -0.10542 -0.10536 -0.00513 D65 2.27174 -0.00133 0.00000 -0.10826 -0.10787 2.16387 D66 -2.01325 -0.00134 0.00000 -0.10480 -0.10468 -2.11793 D67 3.12225 -0.00015 0.00000 -0.07057 -0.07030 3.05194 D68 -0.98943 -0.00006 0.00000 -0.07341 -0.07281 -1.06224 D69 1.00876 -0.00007 0.00000 -0.06996 -0.06962 0.93914 D70 0.31673 0.00051 0.00000 0.09359 0.09349 0.41021 D71 2.51898 0.00019 0.00000 0.09743 0.09662 2.61560 D72 -1.75108 0.00032 0.00000 0.09909 0.09881 -1.65228 D73 -1.85434 0.00045 0.00000 0.09939 0.09969 -1.75465 D74 0.34792 0.00012 0.00000 0.10323 0.10282 0.45074 D75 2.36104 0.00026 0.00000 0.10488 0.10501 2.46605 D76 2.42176 0.00019 0.00000 0.09712 0.09717 2.51893 D77 -1.65917 -0.00013 0.00000 0.10096 0.10031 -1.55886 D78 0.35395 0.00000 0.00000 0.10262 0.10250 0.45644 D79 -0.41724 -0.00158 0.00000 0.05430 0.05551 -0.36173 D80 1.78830 -0.00098 0.00000 0.04906 0.04845 1.83674 D81 -2.44702 -0.00101 0.00000 0.04868 0.04907 -2.39794 D82 1.08367 0.00154 0.00000 -0.04221 -0.04241 1.04126 D83 1.47943 0.00042 0.00000 -0.06477 -0.06499 1.41444 D84 -0.57974 0.00107 0.00000 -0.02938 -0.02909 -0.60884 D85 2.76759 0.00026 0.00000 -0.05842 -0.05859 2.70900 D86 -1.12127 0.00135 0.00000 -0.04599 -0.04604 -1.16731 D87 -0.72551 0.00023 0.00000 -0.06856 -0.06862 -0.79413 D88 -2.78468 0.00088 0.00000 -0.03317 -0.03272 -2.81741 D89 0.56265 0.00007 0.00000 -0.06220 -0.06222 0.50043 D90 -3.11192 0.00135 0.00000 -0.04878 -0.04899 3.12227 D91 -2.71617 0.00023 0.00000 -0.07135 -0.07157 -2.78773 D92 1.50785 0.00088 0.00000 -0.03596 -0.03567 1.47218 D93 -1.42800 0.00007 0.00000 -0.06499 -0.06517 -1.49317 D94 -1.49040 0.00044 0.00000 0.06278 0.06267 -1.42773 D95 0.74302 0.00073 0.00000 0.06374 0.06286 0.80588 D96 2.74607 0.00073 0.00000 0.06447 0.06391 2.80998 Item Value Threshold Converged? Maximum Force 0.013434 0.000450 NO RMS Force 0.001721 0.000300 NO Maximum Displacement 0.216784 0.001800 NO RMS Displacement 0.051418 0.001200 NO Predicted change in Energy=-5.844297D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.595869 0.063406 0.255140 2 6 0 0.806143 0.594712 -1.071551 3 6 0 0.871663 -0.749822 -1.008217 4 1 0 2.464756 0.118736 1.343652 5 1 0 0.227992 1.304920 -1.623014 6 1 0 0.345889 -1.562887 -1.466012 7 1 0 3.627771 0.083161 -0.115738 8 8 0 1.957531 -1.158637 -0.218866 9 8 0 1.869987 1.170813 -0.354688 10 6 0 -0.624456 0.607117 1.483936 11 6 0 -0.843775 -0.839684 1.436011 12 6 0 -1.389206 -1.405300 0.345409 13 6 0 -2.102267 -0.623503 -0.722812 14 6 0 -2.153486 0.891008 -0.442013 15 6 0 -1.068026 1.377433 0.475301 16 1 0 0.018265 0.990125 2.271788 17 1 0 -0.431572 -1.432955 2.249094 18 1 0 -1.415126 -2.485735 0.215589 19 1 0 -1.636645 -0.819532 -1.712707 20 1 0 -2.167524 1.472763 -1.380540 21 1 0 -0.797655 2.426189 0.379874 22 1 0 -3.120303 1.120344 0.064296 23 1 0 -3.140807 -1.008643 -0.806244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290309 0.000000 3 C 2.286985 1.347619 0.000000 4 H 1.097775 2.968292 2.970459 0.000000 5 H 3.267363 1.069002 2.239253 3.900161 0.000000 6 H 3.266436 2.241131 1.071023 3.900213 2.874520 7 H 1.096705 3.022722 3.014384 1.866464 3.914470 8 O 1.457926 2.264287 1.403322 2.080966 3.321453 9 O 1.457787 1.406254 2.261104 2.084460 2.079131 10 C 3.489420 2.928700 3.207878 3.130723 3.296473 11 C 3.747157 3.326799 2.987482 3.445791 3.886598 12 C 4.248067 3.290499 2.715415 4.262886 3.719584 13 C 4.847754 3.172462 2.990262 5.067434 3.155833 14 C 4.871070 3.040314 3.487754 5.011303 2.690264 15 C 3.898624 2.553021 3.238585 3.849533 2.467356 16 H 3.401429 3.457603 3.809741 2.757911 3.913127 17 H 3.921779 4.082898 3.574236 3.408267 4.787923 18 H 4.752659 4.009978 3.120977 4.807211 4.522097 19 H 4.750388 2.894543 2.606295 5.200304 2.828111 20 H 5.229881 3.115950 3.783539 5.541898 2.413600 21 H 4.136944 2.834275 3.847137 4.110539 2.514111 22 H 5.816199 4.121095 4.536915 5.816602 3.753953 23 H 5.931719 4.268437 4.025879 6.108631 4.167553 6 7 8 9 10 6 H 0.000000 7 H 3.911965 0.000000 8 O 2.077542 2.083842 0.000000 9 O 3.321300 2.080838 2.335047 0.000000 10 C 3.788493 4.573283 3.561472 3.149688 0.000000 11 C 3.218704 4.822271 3.269200 3.822722 1.464115 12 C 2.513291 5.253402 3.402925 4.212936 2.435346 13 C 2.725482 5.805277 4.125807 4.374230 2.927130 14 C 3.649253 5.846537 4.599054 4.034136 2.475441 15 C 3.796489 4.906626 4.008430 3.059983 1.344428 16 H 4.538320 4.421696 3.818545 3.218679 1.086506 17 H 3.797807 4.936527 3.445851 4.342403 2.187366 18 H 2.603959 5.669199 3.650309 4.948487 3.435055 19 H 2.131637 5.574876 3.907001 4.254663 3.643951 20 H 3.942045 6.092304 5.028900 4.176727 3.366842 21 H 4.541774 5.031879 4.560758 3.038399 2.134941 22 H 4.642850 6.829690 5.573001 5.008103 2.916854 23 H 3.591591 6.890754 5.134254 5.482882 3.766648 11 12 13 14 15 11 C 0.000000 12 C 1.344183 0.000000 13 C 2.508197 1.503582 0.000000 14 C 2.870124 2.545032 1.541174 0.000000 15 C 2.426697 2.804216 2.551249 1.502097 0.000000 16 H 2.188570 3.380824 4.008501 3.477217 2.134807 17 H 1.087652 2.131161 3.504092 3.950677 3.383740 18 H 2.127288 1.088515 2.195601 3.518523 3.887414 19 H 3.247071 2.154110 1.111360 2.192654 3.152357 20 H 3.877200 3.444985 2.197998 1.104295 2.159196 21 H 3.432707 3.877038 3.495504 2.206934 1.087243 22 H 3.302407 3.074833 2.167242 1.115204 2.108758 23 H 3.214438 2.133483 1.110793 2.171669 3.410592 16 17 18 19 20 16 H 0.000000 17 H 2.464586 0.000000 18 H 4.285343 2.492161 0.000000 19 H 4.678652 4.186210 2.558052 0.000000 20 H 4.283703 4.962960 4.333986 2.376296 0.000000 21 H 2.511442 4.303602 4.953307 3.951898 2.425824 22 H 3.839348 4.303714 3.991782 3.020281 1.766221 23 H 4.842426 4.105495 2.490766 1.766336 2.726623 21 22 23 21 H 0.000000 22 H 2.683192 0.000000 23 H 4.323808 2.300184 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.560618 0.029506 0.426510 2 6 0 0.861231 0.637118 -0.983599 3 6 0 0.913754 -0.709464 -0.977791 4 1 0 2.361820 0.036836 1.506110 5 1 0 0.323537 1.376954 -1.537036 6 1 0 0.412381 -1.496005 -1.504164 7 1 0 3.613869 0.056234 0.122027 8 8 0 1.945217 -1.163780 -0.141733 9 8 0 1.881777 1.170151 -0.176189 10 6 0 -0.726809 0.547584 1.475546 11 6 0 -0.952251 -0.893435 1.347983 12 6 0 -1.431893 -1.404013 0.200777 13 6 0 -2.071324 -0.568040 -0.873018 14 6 0 -2.130047 0.932654 -0.527065 15 6 0 -1.101102 1.366846 0.477448 16 1 0 -0.132279 0.888507 2.318636 17 1 0 -0.595819 -1.526710 2.157246 18 1 0 -1.456759 -2.477186 0.020369 19 1 0 -1.545804 -0.723540 -1.839853 20 1 0 -2.081311 1.556326 -1.437080 21 1 0 -0.818346 2.416238 0.447088 22 1 0 -3.125196 1.148016 -0.072116 23 1 0 -3.105106 -0.939176 -1.038591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9009646 0.9376682 0.8738249 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.4489110189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.007189 0.010374 0.001821 Ang= -1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.409624043283E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9989 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 -0.000228484 0.000105605 0.000572396 2 6 0.011693046 -0.002151577 -0.010860568 3 6 0.007300262 -0.000566205 -0.008238936 4 1 0.000141711 0.000098919 0.000004989 5 1 0.000689601 0.000845812 0.001587168 6 1 0.001714417 -0.000264900 0.002536782 7 1 -0.000050915 -0.000042038 -0.000119590 8 8 0.000218415 -0.000031649 0.000267135 9 8 -0.000139626 0.000438410 0.000653102 10 6 0.002991754 -0.003833040 -0.000683965 11 6 0.002626388 0.002066205 0.000020328 12 6 -0.011039491 -0.003231004 0.005351549 13 6 0.000607776 0.000546527 -0.001260238 14 6 -0.000543481 -0.000114409 -0.000869353 15 6 -0.014140310 0.006593063 0.011284901 16 1 0.000161624 -0.000276077 -0.000151309 17 1 -0.000146470 0.000180999 0.000051643 18 1 -0.000545333 -0.000166417 0.000358960 19 1 -0.001262755 0.000471850 0.001267281 20 1 0.000043123 -0.001618451 -0.001252879 21 1 0.000033688 0.000230601 0.000328276 22 1 -0.000207660 0.000732134 -0.000650346 23 1 0.000082718 -0.000014359 -0.000197325 ------------------------------------------------------------------- Cartesian Forces: Max 0.014140310 RMS 0.003758911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010279203 RMS 0.001338620 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00051 0.00218 0.00421 0.00515 0.00523 Eigenvalues --- 0.00712 0.00845 0.00895 0.00986 0.01167 Eigenvalues --- 0.01282 0.01454 0.01507 0.01639 0.01753 Eigenvalues --- 0.02112 0.02285 0.02333 0.02669 0.02947 Eigenvalues --- 0.03162 0.03211 0.03779 0.04905 0.04926 Eigenvalues --- 0.05082 0.05390 0.05633 0.05701 0.06190 Eigenvalues --- 0.06827 0.07270 0.08590 0.08776 0.08914 Eigenvalues --- 0.10270 0.10434 0.11108 0.13354 0.20963 Eigenvalues --- 0.21338 0.22173 0.23205 0.23262 0.23916 Eigenvalues --- 0.24082 0.25079 0.25223 0.26304 0.26579 Eigenvalues --- 0.26802 0.27686 0.28520 0.29649 0.30192 Eigenvalues --- 0.31962 0.32601 0.34038 0.38762 0.42211 Eigenvalues --- 0.56874 0.58537 0.67077 Eigenvectors required to have negative eigenvalues: D33 R12 D75 D78 D74 1 -0.21305 0.20097 0.18903 0.18108 0.18037 D73 D13 D92 D72 D77 1 0.17808 0.17695 -0.17370 0.17351 0.17242 RFO step: Lambda0=2.725877633D-03 Lambda=-1.17115112D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.522 Iteration 1 RMS(Cart)= 0.05222037 RMS(Int)= 0.00158833 Iteration 2 RMS(Cart)= 0.00186130 RMS(Int)= 0.00065489 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00065488 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07449 -0.00001 0.00000 -0.00009 -0.00009 2.07440 R2 2.07247 -0.00001 0.00000 0.00004 0.00004 2.07251 R3 2.75508 0.00025 0.00000 0.00052 0.00054 2.75562 R4 2.75482 0.00006 0.00000 0.00092 0.00102 2.75584 R5 2.54663 0.00088 0.00000 -0.00090 -0.00051 2.54612 R6 2.02012 -0.00023 0.00000 -0.00063 -0.00020 2.01992 R7 2.65743 0.00041 0.00000 -0.00202 -0.00198 2.65546 R8 4.82451 0.01028 0.00000 0.15839 0.15850 4.98301 R9 2.02394 0.00074 0.00000 0.00018 -0.00014 2.02380 R10 2.65189 0.00039 0.00000 -0.00056 -0.00066 2.65124 R11 4.66263 0.00488 0.00000 0.09982 0.09891 4.76153 R12 4.56104 0.00164 0.00000 0.14286 0.14344 4.70448 R13 4.74943 0.00731 0.00000 0.11204 0.11217 4.86161 R14 4.02821 0.00225 0.00000 0.05429 0.05387 4.08208 R15 2.76678 -0.00055 0.00000 0.00104 0.00120 2.76797 R16 2.54060 0.00252 0.00000 -0.00030 -0.00046 2.54014 R17 2.05320 -0.00011 0.00000 -0.00004 -0.00004 2.05315 R18 2.54014 0.00163 0.00000 -0.00039 -0.00005 2.54009 R19 2.05536 -0.00012 0.00000 0.00020 0.00020 2.05556 R20 2.84136 0.00033 0.00000 0.00105 0.00091 2.84227 R21 2.05699 0.00014 0.00000 -0.00082 -0.00082 2.05617 R22 2.91240 0.00043 0.00000 -0.00113 -0.00148 2.91092 R23 2.10017 -0.00071 0.00000 -0.00120 -0.00040 2.09976 R24 2.09909 -0.00006 0.00000 -0.00110 -0.00110 2.09800 R25 2.83855 0.00086 0.00000 0.00043 0.00022 2.83877 R26 2.08682 0.00000 0.00000 -0.00064 -0.00059 2.08623 R27 2.10743 0.00004 0.00000 0.00062 0.00062 2.10805 R28 2.05459 0.00020 0.00000 -0.00138 -0.00138 2.05321 A1 2.03397 -0.00001 0.00000 -0.00007 -0.00006 2.03391 A2 1.88844 -0.00005 0.00000 0.00032 0.00027 1.88872 A3 1.89340 -0.00013 0.00000 -0.00055 -0.00052 1.89288 A4 1.89349 0.00005 0.00000 -0.00002 -0.00001 1.89347 A5 1.88953 0.00003 0.00000 0.00015 0.00009 1.88962 A6 1.85742 0.00012 0.00000 0.00019 0.00026 1.85769 A7 2.36511 0.00003 0.00000 -0.00076 -0.00107 2.36404 A8 1.92623 -0.00015 0.00000 0.00172 0.00131 1.92754 A9 1.88925 -0.00062 0.00000 -0.00218 -0.00233 1.88692 A10 1.98225 0.00044 0.00000 0.00349 0.00371 1.98596 A11 1.69198 0.00126 0.00000 -0.00304 -0.00204 1.68994 A12 2.36521 -0.00034 0.00000 -0.00013 -0.00148 2.36373 A13 1.93340 -0.00014 0.00000 -0.00035 0.00000 1.93340 A14 1.98136 0.00061 0.00000 0.00212 0.00292 1.98428 A15 2.13076 0.00229 0.00000 0.05372 0.05267 2.18343 A16 0.91624 -0.00068 0.00000 -0.02442 -0.02387 0.89237 A17 1.55403 0.00311 0.00000 0.05049 0.04980 1.60383 A18 1.81451 0.00133 0.00000 -0.04937 -0.04984 1.76467 A19 0.95141 -0.00145 0.00000 -0.02318 -0.02263 0.92879 A20 1.85197 0.00007 0.00000 -0.00028 -0.00047 1.85150 A21 1.85327 0.00013 0.00000 -0.00083 -0.00067 1.85260 A22 2.08543 0.00032 0.00000 0.00270 0.00175 2.08718 A23 2.04957 -0.00026 0.00000 -0.00166 -0.00126 2.04831 A24 2.13792 0.00002 0.00000 0.00097 0.00139 2.13931 A25 2.09804 0.00037 0.00000 0.00289 0.00239 2.10043 A26 2.04628 -0.00029 0.00000 -0.00100 -0.00082 2.04546 A27 2.13033 -0.00004 0.00000 0.00012 0.00031 2.13064 A28 1.90818 -0.00106 0.00000 -0.04610 -0.04570 1.86248 A29 1.41816 -0.00063 0.00000 0.00820 0.00692 1.42508 A30 1.43866 0.00088 0.00000 0.01836 0.01905 1.45771 A31 2.15324 -0.00039 0.00000 -0.00254 -0.00317 2.15007 A32 2.12244 0.00014 0.00000 0.00201 0.00207 2.12451 A33 2.00432 0.00032 0.00000 0.00246 0.00275 2.00707 A34 1.97935 0.00054 0.00000 -0.00576 -0.00784 1.97151 A35 1.92027 -0.00020 0.00000 -0.00392 -0.00383 1.91644 A36 1.89281 -0.00033 0.00000 0.00730 0.00821 1.90102 A37 1.92788 -0.00014 0.00000 0.00184 0.00302 1.93090 A38 1.90005 -0.00013 0.00000 -0.00043 0.00018 1.90023 A39 1.83761 0.00023 0.00000 0.00171 0.00109 1.83870 A40 1.98830 0.00024 0.00000 -0.00653 -0.00732 1.98098 A41 1.94257 0.00021 0.00000 0.00262 0.00318 1.94575 A42 1.88980 -0.00034 0.00000 -0.00183 -0.00166 1.88814 A43 1.93650 -0.00046 0.00000 0.00410 0.00379 1.94029 A44 1.85733 0.00019 0.00000 0.00081 0.00116 1.85849 A45 1.84055 0.00015 0.00000 0.00114 0.00121 1.84176 A46 1.60750 0.00020 0.00000 -0.01422 -0.01423 1.59327 A47 1.63202 -0.00047 0.00000 0.00671 0.00565 1.63767 A48 1.63083 -0.00060 0.00000 -0.01270 -0.01204 1.61879 A49 2.03519 -0.00062 0.00000 -0.02655 -0.02702 2.00817 A50 1.42094 -0.00024 0.00000 -0.00557 -0.00612 1.41482 A51 1.39295 0.00008 0.00000 0.01397 0.01424 1.40718 A52 2.10718 -0.00045 0.00000 -0.00568 -0.00552 2.10167 A53 2.13707 0.00050 0.00000 0.00436 0.00447 2.14153 A54 2.02469 0.00010 0.00000 0.00507 0.00462 2.02931 A55 1.92633 0.00198 0.00000 0.04301 0.04148 1.96781 A56 1.60693 0.00124 0.00000 -0.03258 -0.03375 1.57318 D1 1.98100 0.00012 0.00000 0.00337 0.00332 1.98433 D2 -2.08055 0.00011 0.00000 0.00348 0.00342 -2.07713 D3 -0.05078 0.00023 0.00000 0.00375 0.00366 -0.04712 D4 -1.96211 -0.00033 0.00000 -0.00618 -0.00623 -1.96834 D5 2.09877 -0.00025 0.00000 -0.00584 -0.00587 2.09290 D6 0.06635 -0.00039 0.00000 -0.00599 -0.00604 0.06032 D7 -0.04124 0.00040 0.00000 0.00975 0.00954 -0.03170 D8 3.00557 0.00244 0.00000 0.03415 0.03408 3.03965 D9 -3.01923 -0.00232 0.00000 -0.02830 -0.02873 -3.04795 D10 0.02758 -0.00028 0.00000 -0.00390 -0.00418 0.02340 D11 1.43205 -0.00342 0.00000 -0.02452 -0.02584 1.40621 D12 -1.80432 -0.00137 0.00000 -0.00011 -0.00130 -1.80562 D13 1.10626 -0.00330 0.00000 0.02972 0.02921 1.13547 D14 -2.20271 -0.00055 0.00000 0.06852 0.06822 -2.13449 D15 -0.05896 0.00042 0.00000 0.00616 0.00637 -0.05259 D16 -3.07570 -0.00163 0.00000 -0.02249 -0.02250 -3.09820 D17 1.90341 0.00026 0.00000 0.00286 0.00325 1.90666 D18 0.83863 -0.00074 0.00000 -0.05173 -0.05224 0.78638 D19 -1.27270 -0.00027 0.00000 -0.04523 -0.04580 -1.31850 D20 2.97989 -0.00027 0.00000 -0.04974 -0.04979 2.93010 D21 -1.15383 -0.00093 0.00000 -0.05172 -0.05217 -1.20600 D22 3.01803 -0.00046 0.00000 -0.04522 -0.04573 2.97230 D23 0.98744 -0.00046 0.00000 -0.04974 -0.04972 0.93772 D24 -1.49895 0.00265 0.00000 0.07159 0.07282 -1.42614 D25 -0.57474 0.00185 0.00000 0.07390 0.07079 -0.50395 D26 1.73930 0.00060 0.00000 0.04680 0.04788 1.78718 D27 2.66351 -0.00020 0.00000 0.04911 0.04585 2.70936 D28 0.01585 0.00001 0.00000 -0.00001 0.00021 0.01605 D29 3.08505 0.00153 0.00000 0.01852 0.01879 3.10384 D30 2.49147 -0.00067 0.00000 0.00939 0.00896 2.50043 D31 0.39429 0.00002 0.00000 0.02161 0.02068 0.41498 D32 -1.67452 -0.00013 0.00000 0.01844 0.01795 -1.65657 D33 0.27680 0.00112 0.00000 -0.08602 -0.08745 0.18935 D34 -0.54336 -0.00022 0.00000 -0.03042 -0.02938 -0.57275 D35 -0.42414 0.00005 0.00000 -0.06081 -0.06179 -0.48593 D36 1.71213 -0.00060 0.00000 -0.06276 -0.06440 1.64774 D37 -2.53439 -0.00033 0.00000 -0.06645 -0.06741 -2.60179 D38 -2.30840 0.00037 0.00000 0.03340 0.03397 -2.27443 D39 -0.17212 -0.00028 0.00000 0.03145 0.03136 -0.14076 D40 1.86454 -0.00002 0.00000 0.02776 0.02835 1.89290 D41 -1.12417 -0.00171 0.00000 -0.13537 -0.13649 -1.26066 D42 0.24680 0.00069 0.00000 -0.04100 -0.04163 0.20517 D43 0.09115 0.00012 0.00000 0.03163 0.03152 0.12267 D44 3.09559 0.00043 0.00000 0.04769 0.04750 -3.14010 D45 -2.90079 -0.00044 0.00000 0.01697 0.01711 -2.88369 D46 0.10364 -0.00013 0.00000 0.03303 0.03309 0.13673 D47 -1.30215 -0.00096 0.00000 -0.03242 -0.03148 -1.33364 D48 -1.31270 -0.00046 0.00000 -0.00597 -0.00583 -1.31854 D49 0.36184 -0.00142 0.00000 -0.03365 -0.03385 0.32799 D50 -2.96758 -0.00042 0.00000 -0.00862 -0.00837 -2.97595 D51 1.68190 -0.00039 0.00000 -0.01721 -0.01652 1.66538 D52 1.67135 0.00011 0.00000 0.00923 0.00912 1.68048 D53 -2.93729 -0.00086 0.00000 -0.01845 -0.01890 -2.95619 D54 0.01647 0.00015 0.00000 0.00659 0.00659 0.02306 D55 1.34268 -0.00040 0.00000 0.01848 0.01764 1.36031 D56 -0.26625 0.00124 0.00000 0.04015 0.04052 -0.22573 D57 2.96542 0.00006 0.00000 0.01268 0.01281 2.97823 D58 -1.65499 -0.00071 0.00000 0.00170 0.00093 -1.65405 D59 3.01927 0.00094 0.00000 0.02337 0.02382 3.04309 D60 -0.03224 -0.00024 0.00000 -0.00410 -0.00389 -0.03613 D61 -1.88032 0.00036 0.00000 -0.05005 -0.04971 -1.93002 D62 0.28868 0.00042 0.00000 -0.05489 -0.05438 0.23430 D63 2.29007 0.00041 0.00000 -0.05091 -0.05059 2.23948 D64 -0.00513 -0.00133 0.00000 -0.10014 -0.10007 -0.10519 D65 2.16387 -0.00127 0.00000 -0.10499 -0.10474 2.05913 D66 -2.11793 -0.00129 0.00000 -0.10101 -0.10095 -2.21888 D67 3.05194 -0.00023 0.00000 -0.07437 -0.07407 2.97787 D68 -1.06224 -0.00017 0.00000 -0.07921 -0.07874 -1.14098 D69 0.93914 -0.00018 0.00000 -0.07523 -0.07495 0.86419 D70 0.41021 0.00025 0.00000 0.09201 0.09178 0.50199 D71 2.61560 0.00000 0.00000 0.09450 0.09365 2.70925 D72 -1.65228 0.00010 0.00000 0.09624 0.09589 -1.55639 D73 -1.75465 0.00022 0.00000 0.10003 0.10027 -1.65437 D74 0.45074 -0.00002 0.00000 0.10252 0.10215 0.55289 D75 2.46605 0.00007 0.00000 0.10426 0.10438 2.57043 D76 2.51893 0.00009 0.00000 0.09720 0.09719 2.61612 D77 -1.55886 -0.00016 0.00000 0.09969 0.09906 -1.45980 D78 0.45644 -0.00006 0.00000 0.10143 0.10130 0.55774 D79 -0.36173 -0.00115 0.00000 0.05959 0.06055 -0.30118 D80 1.83674 -0.00070 0.00000 0.05065 0.04988 1.88662 D81 -2.39794 -0.00079 0.00000 0.05203 0.05222 -2.34572 D82 1.04126 0.00122 0.00000 -0.04399 -0.04435 0.99691 D83 1.41444 0.00039 0.00000 -0.06582 -0.06617 1.34827 D84 -0.60884 0.00131 0.00000 -0.03080 -0.03053 -0.63937 D85 2.70900 0.00032 0.00000 -0.05431 -0.05451 2.65449 D86 -1.16731 0.00112 0.00000 -0.04572 -0.04592 -1.21323 D87 -0.79413 0.00029 0.00000 -0.06755 -0.06774 -0.86187 D88 -2.81741 0.00121 0.00000 -0.03253 -0.03210 -2.84951 D89 0.50043 0.00022 0.00000 -0.05604 -0.05608 0.44435 D90 3.12227 0.00106 0.00000 -0.04955 -0.04989 3.07238 D91 -2.78773 0.00024 0.00000 -0.07138 -0.07171 -2.85944 D92 1.47218 0.00116 0.00000 -0.03635 -0.03607 1.43611 D93 -1.49317 0.00017 0.00000 -0.05986 -0.06004 -1.55322 D94 -1.42773 0.00030 0.00000 0.06010 0.06005 -1.36768 D95 0.80588 0.00043 0.00000 0.05672 0.05581 0.86169 D96 2.80998 0.00051 0.00000 0.06028 0.05969 2.86966 Item Value Threshold Converged? Maximum Force 0.010279 0.000450 NO RMS Force 0.001339 0.000300 NO Maximum Displacement 0.226082 0.001800 NO RMS Displacement 0.052625 0.001200 NO Predicted change in Energy=-4.021525D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.656901 0.102202 0.218982 2 6 0 0.840079 0.555576 -1.098094 3 6 0 0.931152 -0.784417 -0.990960 4 1 0 2.543152 0.190380 1.307233 5 1 0 0.223767 1.235816 -1.645794 6 1 0 0.401339 -1.620302 -1.400258 7 1 0 3.681817 0.129984 -0.170350 8 8 0 2.035049 -1.146902 -0.204603 9 8 0 1.898630 1.175729 -0.412902 10 6 0 -0.645045 0.588281 1.492787 11 6 0 -0.908554 -0.851847 1.447161 12 6 0 -1.465710 -1.406053 0.356660 13 6 0 -2.105134 -0.600580 -0.740865 14 6 0 -2.185055 0.902710 -0.414469 15 6 0 -1.090759 1.376331 0.499232 16 1 0 0.018480 0.949996 2.273391 17 1 0 -0.531495 -1.452616 2.271854 18 1 0 -1.534764 -2.485111 0.235072 19 1 0 -1.560484 -0.765619 -1.695205 20 1 0 -2.230256 1.513959 -1.332679 21 1 0 -0.799916 2.418601 0.401303 22 1 0 -3.146582 1.092608 0.118275 23 1 0 -3.131593 -0.984697 -0.918081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289341 0.000000 3 C 2.286539 1.347350 0.000000 4 H 1.097726 2.969751 2.971609 0.000000 5 H 3.268427 1.068898 2.238424 3.897801 0.000000 6 H 3.267494 2.240143 1.070949 3.898261 2.872147 7 H 1.096724 3.019489 3.012588 1.866402 3.918917 8 O 1.458213 2.263782 1.402976 2.081379 3.321915 9 O 1.458325 1.405208 2.261047 2.084510 2.080577 10 C 3.572352 2.986525 3.246182 3.218284 3.320366 11 C 3.889872 3.393654 3.055078 3.608336 3.899598 12 C 4.392005 3.358715 2.819124 4.418502 3.720702 13 C 4.908379 3.184116 3.052111 5.140709 3.100811 14 C 4.948394 3.120782 3.590193 5.082087 2.725718 15 C 3.968237 2.636897 3.313251 3.907001 2.519694 16 H 3.449727 3.492492 3.807512 2.807926 3.934952 17 H 4.098488 4.155792 3.637552 3.617096 4.811035 18 H 4.925901 4.082032 3.236705 4.993714 4.524973 19 H 4.712065 2.804425 2.589317 5.173818 2.681741 20 H 5.318366 3.224979 3.923495 5.613058 2.489505 21 H 4.165156 2.899765 3.897988 4.118468 2.576337 22 H 5.888248 4.202550 4.624018 5.882237 3.806797 23 H 5.998410 4.263687 4.068332 6.207701 4.088849 6 7 8 9 10 6 H 0.000000 7 H 3.916339 0.000000 8 O 2.079112 2.084096 0.000000 9 O 3.321828 2.081386 2.335939 0.000000 10 C 3.787145 4.658089 3.615922 3.232186 0.000000 11 C 3.227094 4.965062 3.388241 3.930799 1.464749 12 C 2.572651 5.397609 3.554924 4.310059 2.437549 13 C 2.785146 5.860718 4.210363 4.392376 2.921379 14 C 3.745237 5.922574 4.696193 4.092801 2.471462 15 C 3.848925 4.977871 4.078328 3.131881 1.344186 16 H 4.499856 4.479322 3.821516 3.286653 1.086483 17 H 3.792453 5.120642 3.579587 4.474552 2.187487 18 H 2.677814 5.849427 3.837666 5.060614 3.437904 19 H 2.160144 5.532540 3.910898 4.168765 3.582508 20 H 4.093098 6.182152 5.152239 4.243595 3.369427 21 H 4.582725 5.064630 4.595319 3.080553 2.136678 22 H 4.717368 6.901955 5.654110 5.073778 2.898503 23 H 3.621891 6.944363 5.218194 5.497799 3.803875 11 12 13 14 15 11 C 0.000000 12 C 1.344158 0.000000 13 C 2.506471 1.504065 0.000000 14 C 2.858950 2.538205 1.540391 0.000000 15 C 2.428281 2.811152 2.544597 1.502215 0.000000 16 H 2.188307 3.380480 3.999970 3.475973 2.135372 17 H 1.087757 2.131407 3.504109 3.936770 3.384953 18 H 2.128109 1.088080 2.197551 3.510287 3.895851 19 H 3.210438 2.151578 1.111146 2.194013 3.102280 20 H 3.882197 3.459028 2.199359 1.103983 2.161780 21 H 3.435324 3.882429 3.481896 2.209529 1.086511 22 H 3.248941 3.020839 2.165553 1.115533 2.109985 23 H 3.248680 2.139549 1.110211 2.170683 3.427569 16 17 18 19 20 16 H 0.000000 17 H 2.464755 0.000000 18 H 4.285705 2.494209 0.000000 19 H 4.602848 4.155519 2.585204 0.000000 20 H 4.287028 4.967799 4.351335 2.403435 0.000000 21 H 2.516204 4.307822 4.961252 3.887552 2.423004 22 H 3.831773 4.237305 3.925770 3.042601 1.767048 23 H 4.883798 4.141877 2.476058 1.766437 2.688417 21 22 23 21 H 0.000000 22 H 2.710204 0.000000 23 H 4.331273 2.321520 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.611531 0.049828 0.446066 2 6 0 0.911329 0.617830 -0.977931 3 6 0 0.980510 -0.727552 -0.955259 4 1 0 2.411234 0.066582 1.525234 5 1 0 0.347805 1.342474 -1.525539 6 1 0 0.477382 -1.526033 -1.461442 7 1 0 3.664731 0.088165 0.142579 8 8 0 2.013828 -1.158547 -0.109778 9 8 0 1.917108 1.174615 -0.169843 10 6 0 -0.777547 0.499240 1.482346 11 6 0 -1.050423 -0.930450 1.317987 12 6 0 -1.523135 -1.401850 0.151332 13 6 0 -2.064137 -0.515072 -0.936396 14 6 0 -2.155592 0.963999 -0.515932 15 6 0 -1.134034 1.358745 0.512291 16 1 0 -0.175682 0.797768 2.336210 17 1 0 -0.746934 -1.590762 2.127368 18 1 0 -1.592583 -2.469167 -0.048490 19 1 0 -1.445906 -0.623984 -1.853224 20 1 0 -2.120675 1.636024 -1.391113 21 1 0 -0.826179 2.400724 0.509008 22 1 0 -3.155077 1.132260 -0.049959 23 1 0 -3.076622 -0.870907 -1.220692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8997066 0.9006643 0.8424086 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.2482410905 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.009267 0.008659 0.001761 Ang= -1.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.450471824234E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9988 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 -0.000230032 0.000103406 0.000478337 2 6 0.009319229 -0.002575231 -0.008807297 3 6 0.005477679 -0.000139233 -0.006656782 4 1 0.000128081 0.000096136 -0.000002535 5 1 0.000811175 0.001098431 0.001715374 6 1 0.001801971 -0.000232274 0.002693192 7 1 -0.000051469 -0.000055935 -0.000122195 8 8 0.000067577 0.000063785 0.000218813 9 8 -0.000268785 0.000310418 0.000590088 10 6 0.002858661 -0.002819760 -0.001575487 11 6 0.002325379 0.000999928 -0.000533071 12 6 -0.008700791 -0.002009665 0.004232838 13 6 0.000505711 0.000202385 -0.000860504 14 6 -0.000340955 0.000008933 -0.000708781 15 6 -0.011664972 0.005291077 0.009840033 16 1 0.000197391 -0.000255075 -0.000204796 17 1 -0.000117306 0.000174112 0.000009763 18 1 -0.000685789 -0.000072951 0.000375647 19 1 -0.001520083 0.000469293 0.001010164 20 1 0.000293020 -0.001689189 -0.001273844 21 1 -0.000088912 0.000233850 0.000438267 22 1 -0.000250080 0.000912140 -0.000744203 23 1 0.000133299 -0.000114582 -0.000113020 ------------------------------------------------------------------- Cartesian Forces: Max 0.011664972 RMS 0.003087682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007959797 RMS 0.001049713 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00024 0.00216 0.00425 0.00514 0.00517 Eigenvalues --- 0.00648 0.00839 0.00894 0.00984 0.01158 Eigenvalues --- 0.01268 0.01443 0.01505 0.01638 0.01749 Eigenvalues --- 0.02110 0.02282 0.02325 0.02656 0.02941 Eigenvalues --- 0.03128 0.03192 0.03760 0.04872 0.04884 Eigenvalues --- 0.05052 0.05362 0.05615 0.05696 0.06157 Eigenvalues --- 0.06745 0.07269 0.08581 0.08631 0.08910 Eigenvalues --- 0.10260 0.10401 0.11047 0.13318 0.20757 Eigenvalues --- 0.21165 0.22062 0.23130 0.23219 0.23871 Eigenvalues --- 0.24057 0.25070 0.25205 0.26293 0.26564 Eigenvalues --- 0.26776 0.27679 0.28511 0.29564 0.30030 Eigenvalues --- 0.31897 0.32574 0.33895 0.38729 0.42188 Eigenvalues --- 0.56801 0.58380 0.67002 Eigenvectors required to have negative eigenvalues: R12 D33 D75 D13 D78 1 -0.23540 0.21562 -0.18712 -0.17994 -0.17763 D74 D92 D73 D41 D72 1 -0.17718 0.17462 -0.17419 0.17317 -0.17122 RFO step: Lambda0=2.579198672D-03 Lambda=-9.39107287D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.05138463 RMS(Int)= 0.00148677 Iteration 2 RMS(Cart)= 0.00177435 RMS(Int)= 0.00060733 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00060733 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07440 -0.00001 0.00000 -0.00010 -0.00010 2.07430 R2 2.07251 -0.00001 0.00000 0.00009 0.00009 2.07260 R3 2.75562 0.00012 0.00000 0.00025 0.00032 2.75594 R4 2.75584 -0.00005 0.00000 0.00052 0.00064 2.75647 R5 2.54612 0.00029 0.00000 -0.00032 0.00012 2.54625 R6 2.01992 -0.00007 0.00000 -0.00038 0.00002 2.01995 R7 2.65546 0.00023 0.00000 -0.00125 -0.00123 2.65423 R8 4.98301 0.00796 0.00000 0.13676 0.13682 5.11984 R9 2.02380 0.00063 0.00000 0.00003 -0.00008 2.02372 R10 2.65124 0.00023 0.00000 -0.00010 -0.00019 2.65105 R11 4.76153 0.00368 0.00000 0.09150 0.09067 4.85221 R12 4.70448 0.00137 0.00000 0.16113 0.16161 4.86609 R13 4.86161 0.00551 0.00000 0.10515 0.10537 4.96698 R14 4.08208 0.00197 0.00000 0.08975 0.08926 4.17134 R15 2.76797 -0.00026 0.00000 0.00097 0.00108 2.76906 R16 2.54014 0.00142 0.00000 -0.00020 -0.00033 2.53981 R17 2.05315 -0.00011 0.00000 -0.00012 -0.00012 2.05303 R18 2.54009 0.00070 0.00000 -0.00016 0.00013 2.54022 R19 2.05556 -0.00013 0.00000 0.00001 0.00001 2.05558 R20 2.84227 0.00028 0.00000 0.00124 0.00115 2.84342 R21 2.05617 0.00007 0.00000 -0.00093 -0.00093 2.05524 R22 2.91092 0.00044 0.00000 -0.00119 -0.00158 2.90934 R23 2.09976 -0.00067 0.00000 -0.00179 -0.00121 2.09856 R24 2.09800 -0.00007 0.00000 -0.00138 -0.00138 2.09662 R25 2.83877 0.00074 0.00000 0.00077 0.00054 2.83932 R26 2.08623 -0.00005 0.00000 -0.00080 -0.00065 2.08558 R27 2.10805 0.00002 0.00000 0.00047 0.00047 2.10852 R28 2.05321 0.00016 0.00000 -0.00119 -0.00119 2.05202 A1 2.03391 0.00000 0.00000 -0.00024 -0.00023 2.03367 A2 1.88872 0.00000 0.00000 0.00046 0.00041 1.88913 A3 1.89288 -0.00008 0.00000 -0.00036 -0.00035 1.89253 A4 1.89347 0.00003 0.00000 -0.00015 -0.00015 1.89332 A5 1.88962 0.00004 0.00000 0.00029 0.00023 1.88985 A6 1.85769 0.00001 0.00000 0.00001 0.00012 1.85781 A7 2.36404 0.00001 0.00000 -0.00011 -0.00036 2.36368 A8 1.92754 -0.00005 0.00000 0.00131 0.00099 1.92853 A9 1.88692 -0.00043 0.00000 -0.00182 -0.00202 1.88491 A10 1.98596 0.00024 0.00000 0.00100 0.00137 1.98733 A11 1.68994 0.00088 0.00000 0.00143 0.00232 1.69225 A12 2.36373 -0.00022 0.00000 0.00156 0.00041 2.36415 A13 1.93340 -0.00010 0.00000 -0.00068 -0.00040 1.93300 A14 1.98428 0.00040 0.00000 -0.00010 0.00069 1.98497 A15 2.18343 0.00182 0.00000 0.04276 0.04144 2.22488 A16 0.89237 -0.00048 0.00000 -0.02382 -0.02328 0.86909 A17 1.60383 0.00240 0.00000 0.04411 0.04299 1.64682 A18 1.76467 0.00111 0.00000 -0.05444 -0.05452 1.71016 A19 0.92879 -0.00109 0.00000 -0.02363 -0.02293 0.90586 A20 1.85150 0.00007 0.00000 0.00019 0.00001 1.85151 A21 1.85260 0.00009 0.00000 -0.00043 -0.00034 1.85227 A22 2.08718 0.00032 0.00000 0.00143 0.00058 2.08776 A23 2.04831 -0.00024 0.00000 -0.00107 -0.00072 2.04759 A24 2.13931 -0.00002 0.00000 0.00120 0.00159 2.14089 A25 2.10043 0.00036 0.00000 0.00152 0.00100 2.10143 A26 2.04546 -0.00026 0.00000 -0.00052 -0.00033 2.04513 A27 2.13064 -0.00007 0.00000 0.00064 0.00085 2.13149 A28 1.86248 -0.00108 0.00000 -0.04893 -0.04852 1.81396 A29 1.42508 -0.00045 0.00000 0.01472 0.01354 1.43861 A30 1.45771 0.00082 0.00000 0.02110 0.02168 1.47939 A31 2.15007 -0.00033 0.00000 -0.00459 -0.00511 2.14496 A32 2.12451 0.00010 0.00000 0.00232 0.00248 2.12700 A33 2.00707 0.00028 0.00000 0.00324 0.00345 2.01053 A34 1.97151 0.00039 0.00000 -0.00812 -0.00982 1.96168 A35 1.91644 -0.00013 0.00000 -0.00272 -0.00258 1.91385 A36 1.90102 -0.00022 0.00000 0.00763 0.00836 1.90938 A37 1.93090 -0.00016 0.00000 0.00076 0.00146 1.93236 A38 1.90023 -0.00004 0.00000 0.00188 0.00252 1.90275 A39 1.83870 0.00016 0.00000 0.00146 0.00101 1.83971 A40 1.98098 0.00019 0.00000 -0.00910 -0.01000 1.97097 A41 1.94575 0.00012 0.00000 0.00386 0.00438 1.95013 A42 1.88814 -0.00026 0.00000 -0.00149 -0.00121 1.88693 A43 1.94029 -0.00033 0.00000 0.00477 0.00462 1.94492 A44 1.85849 0.00014 0.00000 0.00150 0.00180 1.86029 A45 1.84176 0.00014 0.00000 0.00086 0.00086 1.84262 A46 1.59327 -0.00019 0.00000 -0.01670 -0.01684 1.57642 A47 1.63767 -0.00035 0.00000 0.01083 0.00991 1.64758 A48 1.61879 -0.00037 0.00000 -0.01009 -0.00943 1.60936 A49 2.00817 -0.00081 0.00000 -0.02847 -0.02900 1.97917 A50 1.41482 -0.00013 0.00000 -0.00053 -0.00102 1.41380 A51 1.40718 0.00009 0.00000 0.01446 0.01480 1.42198 A52 2.10167 -0.00031 0.00000 -0.00587 -0.00561 2.09606 A53 2.14153 0.00037 0.00000 0.00361 0.00369 2.14523 A54 2.02931 0.00008 0.00000 0.00488 0.00444 2.03375 A55 1.96781 0.00148 0.00000 0.03024 0.02864 1.99644 A56 1.57318 0.00095 0.00000 -0.03743 -0.03840 1.53478 D1 1.98433 0.00008 0.00000 0.00330 0.00326 1.98759 D2 -2.07713 0.00011 0.00000 0.00321 0.00315 -2.07398 D3 -0.04712 0.00017 0.00000 0.00348 0.00340 -0.04372 D4 -1.96834 -0.00028 0.00000 -0.00617 -0.00622 -1.97457 D5 2.09290 -0.00026 0.00000 -0.00582 -0.00585 2.08705 D6 0.06032 -0.00032 0.00000 -0.00580 -0.00585 0.05447 D7 -0.03170 0.00031 0.00000 0.00504 0.00488 -0.02682 D8 3.03965 0.00194 0.00000 0.02043 0.02042 3.06007 D9 -3.04795 -0.00190 0.00000 -0.01946 -0.01986 -3.06781 D10 0.02340 -0.00027 0.00000 -0.00407 -0.00433 0.01907 D11 1.40621 -0.00269 0.00000 -0.02083 -0.02201 1.38420 D12 -1.80562 -0.00105 0.00000 -0.00543 -0.00648 -1.81210 D13 1.13547 -0.00270 0.00000 0.03760 0.03709 1.17256 D14 -2.13449 -0.00045 0.00000 0.06271 0.06241 -2.07208 D15 -0.05259 0.00036 0.00000 0.00614 0.00633 -0.04626 D16 -3.09820 -0.00132 0.00000 -0.01253 -0.01251 -3.11071 D17 1.90666 0.00027 0.00000 0.00514 0.00544 1.91209 D18 0.78638 -0.00053 0.00000 -0.05235 -0.05276 0.73362 D19 -1.31850 -0.00018 0.00000 -0.04565 -0.04617 -1.36466 D20 2.93010 -0.00020 0.00000 -0.05051 -0.05050 2.87960 D21 -1.20600 -0.00072 0.00000 -0.05387 -0.05424 -1.26024 D22 2.97230 -0.00037 0.00000 -0.04716 -0.04764 2.92467 D23 0.93772 -0.00038 0.00000 -0.05202 -0.05198 0.88574 D24 -1.42614 0.00201 0.00000 0.07067 0.07192 -1.35422 D25 -0.50395 0.00130 0.00000 0.06206 0.05919 -0.44476 D26 1.78718 0.00035 0.00000 0.05497 0.05608 1.84326 D27 2.70936 -0.00036 0.00000 0.04636 0.04336 2.75272 D28 0.01605 0.00005 0.00000 0.00024 0.00044 0.01650 D29 3.10384 0.00128 0.00000 0.01211 0.01234 3.11618 D30 2.50043 -0.00051 0.00000 0.00849 0.00805 2.50848 D31 0.41498 -0.00004 0.00000 0.01761 0.01671 0.43169 D32 -1.65657 -0.00014 0.00000 0.01624 0.01573 -1.64084 D33 0.18935 0.00096 0.00000 -0.08926 -0.09035 0.09900 D34 -0.57275 -0.00012 0.00000 -0.02609 -0.02524 -0.59798 D35 -0.48593 -0.00005 0.00000 -0.06732 -0.06819 -0.55412 D36 1.64774 -0.00053 0.00000 -0.06902 -0.07064 1.57709 D37 -2.60179 -0.00034 0.00000 -0.07329 -0.07408 -2.67588 D38 -2.27443 0.00024 0.00000 0.03138 0.03194 -2.24249 D39 -0.14076 -0.00024 0.00000 0.02968 0.02948 -0.11128 D40 1.89290 -0.00005 0.00000 0.02541 0.02604 1.91894 D41 -1.26066 -0.00136 0.00000 -0.13217 -0.13311 -1.39377 D42 0.20517 0.00056 0.00000 -0.04023 -0.04066 0.16451 D43 0.12267 0.00010 0.00000 0.03069 0.03059 0.15326 D44 -3.14010 0.00043 0.00000 0.04556 0.04533 -3.09477 D45 -2.88369 -0.00041 0.00000 0.01811 0.01831 -2.86538 D46 0.13673 -0.00007 0.00000 0.03298 0.03304 0.16978 D47 -1.33364 -0.00084 0.00000 -0.03189 -0.03095 -1.36459 D48 -1.31854 -0.00055 0.00000 -0.00816 -0.00791 -1.32645 D49 0.32799 -0.00139 0.00000 -0.02963 -0.02973 0.29825 D50 -2.97595 -0.00030 0.00000 -0.00935 -0.00903 -2.98498 D51 1.66538 -0.00032 0.00000 -0.01881 -0.01817 1.64720 D52 1.68048 -0.00003 0.00000 0.00492 0.00487 1.68535 D53 -2.95619 -0.00087 0.00000 -0.01655 -0.01695 -2.97314 D54 0.02306 0.00021 0.00000 0.00373 0.00375 0.02682 D55 1.36031 -0.00019 0.00000 0.01912 0.01833 1.37864 D56 -0.22573 0.00118 0.00000 0.03460 0.03483 -0.19090 D57 2.97823 0.00016 0.00000 0.01467 0.01470 2.99293 D58 -1.65405 -0.00054 0.00000 0.00358 0.00292 -1.65113 D59 3.04309 0.00083 0.00000 0.01907 0.01942 3.06252 D60 -0.03613 -0.00019 0.00000 -0.00087 -0.00070 -0.03684 D61 -1.93002 0.00042 0.00000 -0.04207 -0.04177 -1.97179 D62 0.23430 0.00039 0.00000 -0.04899 -0.04878 0.18552 D63 2.23948 0.00038 0.00000 -0.04449 -0.04433 2.19514 D64 -0.10519 -0.00116 0.00000 -0.09125 -0.09110 -0.19629 D65 2.05913 -0.00119 0.00000 -0.09816 -0.09811 1.96102 D66 -2.21888 -0.00120 0.00000 -0.09366 -0.09366 -2.31254 D67 2.97787 -0.00021 0.00000 -0.07254 -0.07221 2.90566 D68 -1.14098 -0.00024 0.00000 -0.07946 -0.07923 -1.22021 D69 0.86419 -0.00025 0.00000 -0.07496 -0.07478 0.78941 D70 0.50199 0.00004 0.00000 0.08644 0.08613 0.58812 D71 2.70925 -0.00016 0.00000 0.08875 0.08792 2.79717 D72 -1.55639 -0.00008 0.00000 0.09104 0.09066 -1.46573 D73 -1.65437 0.00005 0.00000 0.09538 0.09554 -1.55884 D74 0.55289 -0.00015 0.00000 0.09770 0.09732 0.65022 D75 2.57043 -0.00007 0.00000 0.09998 0.10007 2.67050 D76 2.61612 -0.00003 0.00000 0.09212 0.09204 2.70816 D77 -1.45980 -0.00022 0.00000 0.09443 0.09383 -1.36597 D78 0.55774 -0.00014 0.00000 0.09672 0.09657 0.65431 D79 -0.30118 -0.00088 0.00000 0.05926 0.05978 -0.24139 D80 1.88662 -0.00060 0.00000 0.04743 0.04641 1.93303 D81 -2.34572 -0.00064 0.00000 0.05087 0.05071 -2.29502 D82 0.99691 0.00096 0.00000 -0.04462 -0.04509 0.95182 D83 1.34827 0.00037 0.00000 -0.06490 -0.06538 1.28289 D84 -0.63937 0.00142 0.00000 -0.03098 -0.03074 -0.67011 D85 2.65449 0.00038 0.00000 -0.04996 -0.05017 2.60433 D86 -1.21323 0.00091 0.00000 -0.04648 -0.04678 -1.26001 D87 -0.86187 0.00033 0.00000 -0.06676 -0.06707 -0.92894 D88 -2.84951 0.00138 0.00000 -0.03283 -0.03243 -2.88193 D89 0.44435 0.00033 0.00000 -0.05182 -0.05185 0.39250 D90 3.07238 0.00084 0.00000 -0.05072 -0.05115 3.02123 D91 -2.85944 0.00025 0.00000 -0.07101 -0.07144 -2.93088 D92 1.43611 0.00130 0.00000 -0.03708 -0.03680 1.39931 D93 -1.55322 0.00025 0.00000 -0.05607 -0.05623 -1.60944 D94 -1.36768 0.00013 0.00000 0.05430 0.05433 -1.31336 D95 0.86169 0.00021 0.00000 0.04901 0.04813 0.90981 D96 2.86966 0.00030 0.00000 0.05359 0.05300 2.92267 Item Value Threshold Converged? Maximum Force 0.007960 0.000450 NO RMS Force 0.001050 0.000300 NO Maximum Displacement 0.222895 0.001800 NO RMS Displacement 0.051686 0.001200 NO Predicted change in Energy=-2.676845D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.716798 0.141360 0.183297 2 6 0 0.870186 0.515172 -1.116295 3 6 0 0.987357 -0.818472 -0.964001 4 1 0 2.623376 0.264529 1.270029 5 1 0 0.222373 1.164978 -1.664620 6 1 0 0.458931 -1.677220 -1.324772 7 1 0 3.733034 0.175143 -0.227836 8 8 0 2.111121 -1.133044 -0.185376 9 8 0 1.924932 1.178735 -0.468240 10 6 0 -0.664132 0.567702 1.497273 11 6 0 -0.970345 -0.864570 1.452577 12 6 0 -1.539171 -1.404875 0.361040 13 6 0 -2.109638 -0.576562 -0.758114 14 6 0 -2.217457 0.914082 -0.388537 15 6 0 -1.111862 1.373536 0.519248 16 1 0 0.020320 0.907370 2.269578 17 1 0 -0.626932 -1.472323 2.286803 18 1 0 -1.652715 -2.480320 0.245418 19 1 0 -1.494909 -0.710955 -1.673142 20 1 0 -2.294830 1.552880 -1.285181 21 1 0 -0.802095 2.409578 0.420265 22 1 0 -3.171562 1.064871 0.169960 23 1 0 -3.117764 -0.957563 -1.021689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288809 0.000000 3 C 2.286599 1.347416 0.000000 4 H 1.097672 2.971706 2.973270 0.000000 5 H 3.268753 1.068911 2.238335 3.897151 0.000000 6 H 3.267945 2.240352 1.070905 3.897204 2.872202 7 H 1.096772 3.016766 3.011304 1.866261 3.920314 8 O 1.458379 2.263437 1.402874 2.081783 3.322113 9 O 1.458663 1.404557 2.261341 2.084509 2.080918 10 C 3.652258 3.031110 3.272120 3.309269 3.337694 11 C 4.027156 3.448238 3.110398 3.771342 3.906221 12 C 4.531633 3.416738 2.912550 4.576021 3.716246 13 C 4.969522 3.193670 3.113244 5.217492 3.048441 14 C 5.027024 3.197234 3.688325 5.158142 2.764798 15 C 4.036057 2.709300 3.378114 3.968070 2.567676 16 H 3.494328 3.512865 3.790742 2.861511 3.947797 17 H 4.267228 4.215753 3.687977 3.822955 4.826015 18 H 5.096048 4.146356 3.345805 5.183529 4.522433 19 H 4.680949 2.721607 2.583813 5.155007 2.543277 20 H 5.409735 3.335070 4.061924 5.690141 2.575025 21 H 4.193277 2.957417 3.941908 4.130035 2.635395 22 H 5.960355 4.276956 4.704196 5.952479 3.859340 23 H 6.058195 4.252251 4.107882 6.301283 4.009371 6 7 8 9 10 6 H 0.000000 7 H 3.918452 0.000000 8 O 2.079442 2.084169 0.000000 9 O 3.322542 2.081880 2.336451 0.000000 10 C 3.776889 4.739744 3.664134 3.307545 0.000000 11 C 3.227523 5.101624 3.500058 4.030790 1.465322 12 C 2.628412 5.535285 3.700958 4.400313 2.438807 13 C 2.851333 5.914649 4.295638 4.409405 2.913006 14 C 3.841151 5.998350 4.792556 4.151600 2.467606 15 C 3.895500 5.046514 4.143316 3.199250 1.344010 16 H 4.448802 4.534036 3.815958 3.346166 1.086418 17 H 3.776845 5.295928 3.704553 4.596779 2.187795 18 H 2.751276 6.023433 4.020845 5.166967 3.440186 19 H 2.207379 5.495951 3.923654 4.088769 3.518052 20 H 4.244799 6.273061 5.275999 4.314368 3.372210 21 H 4.619227 5.097071 4.626424 3.121072 2.138103 22 H 4.788922 6.973041 5.732699 5.137559 2.880302 23 H 3.660944 6.989038 5.298249 5.504440 3.833004 11 12 13 14 15 11 C 0.000000 12 C 1.344227 0.000000 13 C 2.503616 1.504674 0.000000 14 C 2.847559 2.529723 1.539555 0.000000 15 C 2.429043 2.815527 2.535763 1.502502 0.000000 16 H 2.188305 3.379498 3.988195 3.474661 2.136071 17 H 1.087764 2.131969 3.503189 3.922008 3.385014 18 H 2.129204 1.087586 2.200035 3.498971 3.901245 19 H 3.173151 2.149740 1.110508 2.193862 3.049329 20 H 3.885054 3.468340 2.201504 1.103640 2.165073 21 H 3.437153 3.885465 3.466306 2.212221 1.085880 22 H 3.195810 2.966624 2.164095 1.115783 2.111786 23 H 3.277506 2.145690 1.109482 2.171287 3.439790 16 17 18 19 20 16 H 0.000000 17 H 2.466206 0.000000 18 H 4.286341 2.497107 0.000000 19 H 4.523266 4.124831 2.614656 0.000000 20 H 4.291027 4.969186 4.361393 2.432147 0.000000 21 H 2.520506 4.310893 4.966410 3.821004 2.422960 22 H 3.823782 4.170554 3.857586 3.059697 1.767554 23 H 4.915078 4.173170 2.463883 1.766030 2.654990 21 22 23 21 H 0.000000 22 H 2.735921 0.000000 23 H 4.333496 2.348012 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.664193 0.070401 0.456684 2 6 0 0.952596 0.599365 -0.967844 3 6 0 1.038516 -0.744759 -0.929397 4 1 0 2.470603 0.096145 1.536844 5 1 0 0.367214 1.309741 -1.511226 6 1 0 0.535794 -1.555906 -1.415350 7 1 0 3.714901 0.120196 0.146133 8 8 0 2.080194 -1.152255 -0.082693 9 8 0 1.949874 1.179053 -0.166485 10 6 0 -0.819732 0.446017 1.486329 11 6 0 -1.137997 -0.969542 1.281222 12 6 0 -1.608357 -1.396328 0.096502 13 6 0 -2.060911 -0.457921 -0.989145 14 6 0 -2.184622 0.994857 -0.494814 15 6 0 -1.163638 1.346642 0.549864 16 1 0 -0.206741 0.699660 2.346685 17 1 0 -0.881989 -1.657692 2.083805 18 1 0 -1.723763 -2.454191 -0.128105 19 1 0 -1.364630 -0.521350 -1.851930 20 1 0 -2.169539 1.714035 -1.331818 21 1 0 -0.833212 2.380692 0.576201 22 1 0 -3.185051 1.114127 -0.015349 23 1 0 -3.044425 -0.792223 -1.378879 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9054363 0.8675363 0.8132159 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.3143125911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 -0.010367 0.006688 0.001587 Ang= -1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.477696479501E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9987 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 -0.000222580 0.000090788 0.000392261 2 6 0.007765364 -0.002974411 -0.007253089 3 6 0.004257349 0.000291343 -0.005532426 4 1 0.000111902 0.000090582 -0.000008849 5 1 0.000829805 0.001323207 0.001799974 6 1 0.001757743 -0.000075400 0.002721257 7 1 -0.000054606 -0.000063383 -0.000120551 8 8 -0.000049309 0.000150061 0.000198537 9 8 -0.000354419 0.000143902 0.000526037 10 6 0.002746919 -0.002177005 -0.001990518 11 6 0.002017561 0.000229880 -0.000716751 12 6 -0.006868521 -0.001262633 0.003323478 13 6 0.000201252 -0.000099344 -0.000533597 14 6 -0.000281338 0.000139395 -0.000492712 15 6 -0.009762438 0.004530326 0.008580410 16 1 0.000207171 -0.000232394 -0.000231717 17 1 -0.000083674 0.000158090 -0.000023775 18 1 -0.000721535 0.000005650 0.000348714 19 1 -0.001674326 0.000294386 0.000588419 20 1 0.000604009 -0.001778937 -0.001298949 21 1 -0.000205313 0.000264470 0.000522420 22 1 -0.000330145 0.001093464 -0.000846379 23 1 0.000109128 -0.000142039 0.000047806 ------------------------------------------------------------------- Cartesian Forces: Max 0.009762438 RMS 0.002610021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006371345 RMS 0.000862865 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00079 0.00214 0.00428 0.00496 0.00516 Eigenvalues --- 0.00597 0.00835 0.00892 0.00980 0.01150 Eigenvalues --- 0.01252 0.01434 0.01502 0.01636 0.01745 Eigenvalues --- 0.02108 0.02278 0.02316 0.02642 0.02934 Eigenvalues --- 0.03089 0.03174 0.03741 0.04839 0.04851 Eigenvalues --- 0.05022 0.05341 0.05597 0.05692 0.06122 Eigenvalues --- 0.06652 0.07267 0.08446 0.08594 0.08908 Eigenvalues --- 0.10249 0.10360 0.10981 0.13284 0.20514 Eigenvalues --- 0.20973 0.21941 0.23047 0.23173 0.23816 Eigenvalues --- 0.24036 0.25057 0.25186 0.26281 0.26549 Eigenvalues --- 0.26745 0.27670 0.28502 0.29463 0.29855 Eigenvalues --- 0.31824 0.32546 0.33753 0.38688 0.42162 Eigenvalues --- 0.56710 0.58200 0.66918 Eigenvectors required to have negative eigenvalues: R12 D33 D75 D74 D13 1 0.28349 -0.21235 0.18523 0.17493 0.17452 D41 D78 D73 D92 D72 1 -0.17425 0.17423 0.17042 -0.16820 0.16772 RFO step: Lambda0=2.434277894D-03 Lambda=-7.87580686D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.04716473 RMS(Int)= 0.00121901 Iteration 2 RMS(Cart)= 0.00146443 RMS(Int)= 0.00049530 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00049530 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07430 -0.00001 0.00000 -0.00009 -0.00009 2.07421 R2 2.07260 -0.00001 0.00000 0.00010 0.00010 2.07270 R3 2.75594 -0.00001 0.00000 0.00002 0.00010 2.75603 R4 2.75647 -0.00015 0.00000 0.00032 0.00044 2.75692 R5 2.54625 -0.00026 0.00000 -0.00058 -0.00016 2.54609 R6 2.01995 0.00003 0.00000 -0.00041 -0.00008 2.01987 R7 2.65423 0.00007 0.00000 -0.00095 -0.00096 2.65327 R8 5.11984 0.00637 0.00000 0.11852 0.11851 5.23835 R9 2.02372 0.00058 0.00000 0.00001 0.00004 2.02376 R10 2.65105 0.00011 0.00000 0.00029 0.00021 2.65126 R11 4.85221 0.00282 0.00000 0.08100 0.08038 4.93259 R12 4.86609 0.00117 0.00000 0.17482 0.17516 5.04126 R13 4.96698 0.00427 0.00000 0.09691 0.09720 5.06418 R14 4.17134 0.00173 0.00000 0.11642 0.11594 4.28728 R15 2.76906 0.00002 0.00000 0.00143 0.00149 2.77055 R16 2.53981 0.00089 0.00000 -0.00018 -0.00027 2.53954 R17 2.05303 -0.00011 0.00000 -0.00014 -0.00014 2.05289 R18 2.54022 0.00022 0.00000 -0.00025 -0.00004 2.54018 R19 2.05558 -0.00013 0.00000 -0.00016 -0.00016 2.05542 R20 2.84342 0.00029 0.00000 0.00113 0.00107 2.84449 R21 2.05524 0.00003 0.00000 -0.00100 -0.00100 2.05424 R22 2.90934 0.00055 0.00000 -0.00072 -0.00107 2.90826 R23 2.09856 -0.00050 0.00000 -0.00176 -0.00141 2.09715 R24 2.09662 -0.00006 0.00000 -0.00162 -0.00162 2.09499 R25 2.83932 0.00074 0.00000 0.00088 0.00065 2.83997 R26 2.08558 -0.00012 0.00000 -0.00119 -0.00099 2.08458 R27 2.10852 0.00001 0.00000 0.00041 0.00041 2.10893 R28 2.05202 0.00015 0.00000 -0.00111 -0.00111 2.05091 A1 2.03367 0.00001 0.00000 -0.00027 -0.00027 2.03340 A2 1.88913 0.00003 0.00000 0.00052 0.00048 1.88961 A3 1.89253 -0.00004 0.00000 -0.00032 -0.00031 1.89222 A4 1.89332 0.00004 0.00000 -0.00016 -0.00017 1.89316 A5 1.88985 0.00005 0.00000 0.00037 0.00031 1.89016 A6 1.85781 -0.00010 0.00000 -0.00014 -0.00003 1.85778 A7 2.36368 0.00000 0.00000 0.00001 -0.00028 2.36340 A8 1.92853 0.00002 0.00000 0.00123 0.00102 1.92955 A9 1.88491 -0.00028 0.00000 -0.00170 -0.00185 1.88305 A10 1.98733 0.00012 0.00000 -0.00009 0.00034 1.98767 A11 1.69225 0.00063 0.00000 0.00501 0.00563 1.69789 A12 2.36415 -0.00012 0.00000 0.00288 0.00197 2.36612 A13 1.93300 -0.00005 0.00000 -0.00085 -0.00065 1.93235 A14 1.98497 0.00023 0.00000 -0.00164 -0.00096 1.98401 A15 2.22488 0.00151 0.00000 0.03151 0.03030 2.25517 A16 0.86909 -0.00034 0.00000 -0.02297 -0.02252 0.84657 A17 1.64682 0.00192 0.00000 0.03670 0.03540 1.68222 A18 1.71016 0.00101 0.00000 -0.05109 -0.05089 1.65926 A19 0.90586 -0.00081 0.00000 -0.02296 -0.02228 0.88357 A20 1.85151 0.00006 0.00000 0.00038 0.00023 1.85174 A21 1.85227 0.00008 0.00000 -0.00027 -0.00023 1.85203 A22 2.08776 0.00031 0.00000 0.00080 0.00014 2.08790 A23 2.04759 -0.00022 0.00000 -0.00087 -0.00060 2.04699 A24 2.14089 -0.00004 0.00000 0.00122 0.00152 2.14242 A25 2.10143 0.00035 0.00000 0.00036 -0.00015 2.10128 A26 2.04513 -0.00023 0.00000 -0.00023 -0.00003 2.04511 A27 2.13149 -0.00008 0.00000 0.00116 0.00137 2.13286 A28 1.81396 -0.00107 0.00000 -0.05020 -0.04982 1.76414 A29 1.43861 -0.00033 0.00000 0.01969 0.01875 1.45736 A30 1.47939 0.00078 0.00000 0.02247 0.02287 1.50226 A31 2.14496 -0.00026 0.00000 -0.00576 -0.00613 2.13884 A32 2.12700 0.00006 0.00000 0.00274 0.00297 2.12996 A33 2.01053 0.00023 0.00000 0.00348 0.00355 2.01407 A34 1.96168 0.00029 0.00000 -0.00901 -0.01022 1.95146 A35 1.91385 -0.00011 0.00000 -0.00219 -0.00204 1.91182 A36 1.90938 -0.00015 0.00000 0.00748 0.00798 1.91736 A37 1.93236 -0.00020 0.00000 -0.00080 -0.00052 1.93185 A38 1.90275 0.00003 0.00000 0.00362 0.00419 1.90693 A39 1.83971 0.00012 0.00000 0.00181 0.00153 1.84124 A40 1.97097 0.00018 0.00000 -0.01015 -0.01101 1.95997 A41 1.95013 0.00005 0.00000 0.00486 0.00529 1.95542 A42 1.88693 -0.00021 0.00000 -0.00151 -0.00121 1.88571 A43 1.94492 -0.00028 0.00000 0.00508 0.00506 1.94998 A44 1.86029 0.00012 0.00000 0.00170 0.00191 1.86220 A45 1.84262 0.00014 0.00000 0.00036 0.00033 1.84295 A46 1.57642 -0.00045 0.00000 -0.02071 -0.02094 1.55548 A47 1.64758 -0.00025 0.00000 0.01474 0.01406 1.66163 A48 1.60936 -0.00021 0.00000 -0.00746 -0.00687 1.60249 A49 1.97917 -0.00093 0.00000 -0.03179 -0.03229 1.94688 A50 1.41380 -0.00005 0.00000 0.00560 0.00523 1.41904 A51 1.42198 0.00011 0.00000 0.01368 0.01402 1.43600 A52 2.09606 -0.00025 0.00000 -0.00556 -0.00525 2.09081 A53 2.14523 0.00029 0.00000 0.00306 0.00308 2.14830 A54 2.03375 0.00008 0.00000 0.00449 0.00408 2.03783 A55 1.99644 0.00111 0.00000 0.01798 0.01668 2.01313 A56 1.53478 0.00078 0.00000 -0.03945 -0.04015 1.49463 D1 1.98759 0.00005 0.00000 0.00316 0.00313 1.99072 D2 -2.07398 0.00011 0.00000 0.00306 0.00301 -2.07097 D3 -0.04372 0.00014 0.00000 0.00334 0.00327 -0.04045 D4 -1.97457 -0.00024 0.00000 -0.00618 -0.00623 -1.98080 D5 2.08705 -0.00025 0.00000 -0.00588 -0.00590 2.08116 D6 0.05447 -0.00027 0.00000 -0.00580 -0.00584 0.04862 D7 -0.02682 0.00026 0.00000 0.00177 0.00165 -0.02516 D8 3.06007 0.00161 0.00000 0.01170 0.01169 3.07176 D9 -3.06781 -0.00159 0.00000 -0.01427 -0.01459 -3.08240 D10 0.01907 -0.00024 0.00000 -0.00434 -0.00455 0.01453 D11 1.38420 -0.00219 0.00000 -0.01977 -0.02065 1.36355 D12 -1.81210 -0.00083 0.00000 -0.00985 -0.01060 -1.82271 D13 1.17256 -0.00229 0.00000 0.03739 0.03687 1.20943 D14 -2.07208 -0.00040 0.00000 0.05387 0.05353 -2.01855 D15 -0.04626 0.00031 0.00000 0.00630 0.00645 -0.03981 D16 -3.11071 -0.00110 0.00000 -0.00599 -0.00596 -3.11667 D17 1.91209 0.00029 0.00000 0.00704 0.00726 1.91935 D18 0.73362 -0.00038 0.00000 -0.04732 -0.04763 0.68599 D19 -1.36466 -0.00008 0.00000 -0.04057 -0.04098 -1.40564 D20 2.87960 -0.00011 0.00000 -0.04552 -0.04548 2.83412 D21 -1.26024 -0.00057 0.00000 -0.05024 -0.05053 -1.31077 D22 2.92467 -0.00027 0.00000 -0.04350 -0.04388 2.88078 D23 0.88574 -0.00031 0.00000 -0.04844 -0.04838 0.83736 D24 -1.35422 0.00155 0.00000 0.06650 0.06749 -1.28673 D25 -0.44476 0.00094 0.00000 0.04830 0.04608 -0.39869 D26 1.84326 0.00017 0.00000 0.05633 0.05723 1.90048 D27 2.75272 -0.00043 0.00000 0.03814 0.03581 2.78852 D28 0.01650 0.00006 0.00000 0.00049 0.00065 0.01715 D29 3.11618 0.00108 0.00000 0.00824 0.00843 3.12460 D30 2.50848 -0.00043 0.00000 0.00729 0.00690 2.51537 D31 0.43169 -0.00008 0.00000 0.01295 0.01218 0.44387 D32 -1.64084 -0.00015 0.00000 0.01330 0.01281 -1.62802 D33 0.09900 0.00088 0.00000 -0.08296 -0.08369 0.01531 D34 -0.59798 -0.00007 0.00000 -0.02133 -0.02076 -0.61874 D35 -0.55412 -0.00010 0.00000 -0.06642 -0.06708 -0.62120 D36 1.57709 -0.00044 0.00000 -0.06816 -0.06956 1.50753 D37 -2.67588 -0.00030 0.00000 -0.07227 -0.07281 -2.74869 D38 -2.24249 0.00009 0.00000 0.02679 0.02731 -2.21518 D39 -0.11128 -0.00024 0.00000 0.02504 0.02483 -0.08645 D40 1.91894 -0.00010 0.00000 0.02094 0.02158 1.94052 D41 -1.39377 -0.00105 0.00000 -0.11887 -0.11961 -1.51337 D42 0.16451 0.00049 0.00000 -0.03521 -0.03540 0.12911 D43 0.15326 0.00006 0.00000 0.02755 0.02748 0.18074 D44 -3.09477 0.00039 0.00000 0.04096 0.04074 -3.05403 D45 -2.86538 -0.00038 0.00000 0.01735 0.01756 -2.84782 D46 0.16978 -0.00005 0.00000 0.03076 0.03083 0.20060 D47 -1.36459 -0.00073 0.00000 -0.03069 -0.02990 -1.39449 D48 -1.32645 -0.00057 0.00000 -0.01122 -0.01094 -1.33739 D49 0.29825 -0.00130 0.00000 -0.02602 -0.02603 0.27222 D50 -2.98498 -0.00021 0.00000 -0.00849 -0.00816 -2.99314 D51 1.64720 -0.00028 0.00000 -0.02009 -0.01959 1.62762 D52 1.68535 -0.00011 0.00000 -0.00062 -0.00063 1.68472 D53 -2.97314 -0.00085 0.00000 -0.01541 -0.01572 -2.98885 D54 0.02682 0.00025 0.00000 0.00211 0.00215 0.02897 D55 1.37864 -0.00008 0.00000 0.01928 0.01867 1.39731 D56 -0.19090 0.00108 0.00000 0.02921 0.02929 -0.16161 D57 2.99293 0.00020 0.00000 0.01543 0.01539 3.00832 D58 -1.65113 -0.00043 0.00000 0.00528 0.00482 -1.64631 D59 3.06252 0.00073 0.00000 0.01521 0.01544 3.07796 D60 -0.03684 -0.00014 0.00000 0.00143 0.00154 -0.03530 D61 -1.97179 0.00053 0.00000 -0.03123 -0.03101 -2.00280 D62 0.18552 0.00040 0.00000 -0.04019 -0.04023 0.14529 D63 2.19514 0.00041 0.00000 -0.03506 -0.03505 2.16010 D64 -0.19629 -0.00095 0.00000 -0.07854 -0.07836 -0.27465 D65 1.96102 -0.00108 0.00000 -0.08750 -0.08758 1.87344 D66 -2.31254 -0.00107 0.00000 -0.08237 -0.08240 -2.39494 D67 2.90566 -0.00013 0.00000 -0.06560 -0.06531 2.84035 D68 -1.22021 -0.00026 0.00000 -0.07456 -0.07453 -1.29474 D69 0.78941 -0.00026 0.00000 -0.06943 -0.06935 0.72006 D70 0.58812 -0.00016 0.00000 0.07501 0.07469 0.66281 D71 2.79717 -0.00034 0.00000 0.07766 0.07695 2.87412 D72 -1.46573 -0.00027 0.00000 0.07989 0.07956 -1.38617 D73 -1.55884 -0.00008 0.00000 0.08491 0.08496 -1.47388 D74 0.65022 -0.00026 0.00000 0.08757 0.08722 0.73743 D75 2.67050 -0.00019 0.00000 0.08980 0.08983 2.76033 D76 2.70816 -0.00013 0.00000 0.08107 0.08095 2.78911 D77 -1.36597 -0.00032 0.00000 0.08373 0.08320 -1.28277 D78 0.65431 -0.00025 0.00000 0.08595 0.08582 0.74013 D79 -0.24139 -0.00075 0.00000 0.05214 0.05225 -0.18914 D80 1.93303 -0.00059 0.00000 0.03856 0.03749 1.97052 D81 -2.29502 -0.00059 0.00000 0.04347 0.04306 -2.25195 D82 0.95182 0.00077 0.00000 -0.04259 -0.04309 0.90873 D83 1.28289 0.00035 0.00000 -0.06058 -0.06107 1.22182 D84 -0.67011 0.00147 0.00000 -0.02658 -0.02640 -0.69651 D85 2.60433 0.00042 0.00000 -0.04297 -0.04314 2.56118 D86 -1.26001 0.00079 0.00000 -0.04516 -0.04550 -1.30551 D87 -0.92894 0.00037 0.00000 -0.06314 -0.06348 -0.99241 D88 -2.88193 0.00149 0.00000 -0.02914 -0.02881 -2.91074 D89 0.39250 0.00044 0.00000 -0.04553 -0.04555 0.34695 D90 3.02123 0.00070 0.00000 -0.04914 -0.04957 2.97166 D91 -2.93088 0.00027 0.00000 -0.06712 -0.06755 -2.99843 D92 1.39931 0.00139 0.00000 -0.03312 -0.03289 1.36642 D93 -1.60944 0.00034 0.00000 -0.04951 -0.04963 -1.65907 D94 -1.31336 -0.00002 0.00000 0.04457 0.04463 -1.26872 D95 0.90981 0.00004 0.00000 0.03892 0.03817 0.94798 D96 2.92267 0.00012 0.00000 0.04364 0.04313 2.96580 Item Value Threshold Converged? Maximum Force 0.006371 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.203634 0.001800 NO RMS Displacement 0.047337 0.001200 NO Predicted change in Energy=-1.754064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.772630 0.176401 0.151791 2 6 0 0.898539 0.476723 -1.126631 3 6 0 1.039244 -0.848988 -0.931714 4 1 0 2.699300 0.333584 1.235623 5 1 0 0.225650 1.097909 -1.677837 6 1 0 0.515028 -1.728138 -1.246634 7 1 0 3.779711 0.213391 -0.281160 8 8 0 2.181555 -1.119128 -0.163262 9 8 0 1.949835 1.179091 -0.516048 10 6 0 -0.680406 0.548159 1.495918 11 6 0 -1.023671 -0.876510 1.451497 12 6 0 -1.605227 -1.402229 0.359571 13 6 0 -2.117487 -0.553491 -0.773119 14 6 0 -2.250782 0.924464 -0.365241 15 6 0 -1.132696 1.370806 0.534321 16 1 0 0.024793 0.866943 2.258290 17 1 0 -0.707919 -1.490026 2.292299 18 1 0 -1.760473 -2.472297 0.247556 19 1 0 -1.445084 -0.659172 -1.649636 20 1 0 -2.360082 1.587110 -1.240349 21 1 0 -0.807308 2.401387 0.434891 22 1 0 -3.195868 1.038420 0.217238 23 1 0 -3.104264 -0.930378 -1.109676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288399 0.000000 3 C 2.286925 1.347331 0.000000 4 H 1.097623 2.973797 2.975165 0.000000 5 H 3.268611 1.068868 2.238090 3.897612 0.000000 6 H 3.267969 2.241181 1.070926 3.896580 2.873363 7 H 1.096826 3.014186 3.010320 1.866110 3.919749 8 O 1.458431 2.262952 1.402985 2.082140 3.321861 9 O 1.458899 1.404050 2.261649 2.084449 2.080663 10 C 3.724022 3.062015 3.286733 3.396499 3.346025 11 C 4.148464 3.488964 3.152153 3.920643 3.905363 12 C 4.658419 3.465270 2.994448 4.723289 3.708616 13 C 5.030053 3.206668 3.174495 5.293711 3.005981 14 C 5.105055 3.270842 3.780251 5.235954 2.808150 15 C 4.101768 2.772013 3.434249 4.031357 2.610214 16 H 3.530551 3.517583 3.761602 2.912611 3.948010 17 H 4.412819 4.258860 3.722602 4.006402 4.830211 18 H 5.251075 4.201840 3.444449 5.360860 4.516436 19 H 4.661805 2.656381 2.592938 5.146474 2.424764 20 H 5.502080 3.444488 4.193477 5.770538 2.667719 21 H 4.224531 3.008753 3.980239 4.148888 2.688805 22 H 6.030781 4.345762 4.776879 6.023861 3.911729 23 H 6.111803 4.242953 4.148127 6.385873 3.940188 6 7 8 9 10 6 H 0.000000 7 H 3.919162 0.000000 8 O 2.078919 2.084133 0.000000 9 O 3.323312 2.082353 2.336656 0.000000 10 C 3.759279 4.812767 3.704531 3.371091 0.000000 11 C 3.220679 5.221347 3.597191 4.115637 1.466113 12 C 2.679849 5.658473 3.833174 4.479775 2.439383 13 C 2.921325 5.967166 4.378771 4.428435 2.902992 14 C 3.932283 6.072853 4.884944 4.211029 2.464062 15 C 3.935764 5.112373 4.203647 3.262212 1.343869 16 H 4.388537 4.579885 3.802632 3.391191 1.086342 17 H 3.751845 5.446388 3.810040 4.698367 2.188419 18 H 2.822106 6.179491 4.188010 5.261379 3.442108 19 H 2.268730 5.471067 3.946312 4.023644 3.454981 20 H 4.388298 6.364292 5.395397 4.389360 3.374595 21 H 4.650706 5.132329 4.656728 3.162298 2.139237 22 H 4.854638 7.041859 5.806589 5.199592 2.864075 23 H 3.708699 7.027358 5.373194 5.508736 3.853606 11 12 13 14 15 11 C 0.000000 12 C 1.344205 0.000000 13 C 2.499938 1.505242 0.000000 14 C 2.837225 2.521030 1.538987 0.000000 15 C 2.429718 2.818429 2.526288 1.502848 0.000000 16 H 2.188566 3.378052 3.974473 3.473394 2.136756 17 H 1.087681 2.132676 3.501538 3.908031 3.384565 18 H 2.130466 1.087058 2.202511 3.486246 3.904584 19 H 3.137172 2.148184 1.109764 2.192424 2.998010 20 H 3.886059 3.473571 2.204388 1.103114 2.168575 21 H 3.438737 3.887138 3.450675 2.214753 1.085293 22 H 3.147823 2.916705 2.162844 1.116000 2.113693 23 H 3.300208 2.151382 1.108623 2.173258 3.447500 16 17 18 19 20 16 H 0.000000 17 H 2.468466 0.000000 18 H 4.287277 2.500740 0.000000 19 H 4.445385 4.095434 2.643148 0.000000 20 H 4.294967 4.967697 4.364880 2.459781 0.000000 21 H 2.524221 4.313112 4.969549 3.757530 2.424992 22 H 3.816798 4.109600 3.792943 3.071202 1.767528 23 H 4.936046 4.198703 2.454663 1.765783 2.628427 21 22 23 21 H 0.000000 22 H 2.758671 0.000000 23 H 4.331553 2.375975 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.715229 0.091065 0.459621 2 6 0 0.986117 0.581619 -0.956818 3 6 0 1.087787 -0.760778 -0.902664 4 1 0 2.533568 0.126495 1.541527 5 1 0 0.381816 1.278073 -1.497423 6 1 0 0.586432 -1.585051 -1.367530 7 1 0 3.761739 0.151138 0.136765 8 8 0 2.141628 -1.145063 -0.059983 9 8 0 1.979036 1.183455 -0.167349 10 6 0 -0.851739 0.396192 1.485279 11 6 0 -1.208333 -1.005116 1.243076 12 6 0 -1.682328 -1.389016 0.045229 13 6 0 -2.064212 -0.404877 -1.027799 14 6 0 -2.218083 1.020384 -0.467946 15 6 0 -1.191841 1.333542 0.584341 16 1 0 -0.223904 0.608672 2.345985 17 1 0 -0.988786 -1.717610 2.035036 18 1 0 -1.840086 -2.435255 -0.204154 19 1 0 -1.307181 -0.427839 -1.838941 20 1 0 -2.228092 1.780304 -1.267497 21 1 0 -0.843761 2.360141 0.637235 22 1 0 -3.216140 1.091756 0.026264 23 1 0 -3.016493 -0.716055 -1.502533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9165059 0.8388441 0.7870116 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.6610632867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.009570 0.004595 0.001024 Ang= -1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.495524500719E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9987 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 -0.000209086 0.000081437 0.000334838 2 6 0.006659725 -0.003088347 -0.006151038 3 6 0.003491682 0.000327391 -0.004698018 4 1 0.000098747 0.000084283 -0.000014307 5 1 0.000756784 0.001574082 0.001821313 6 1 0.001622910 0.000168778 0.002636323 7 1 -0.000057293 -0.000067379 -0.000116680 8 8 -0.000134054 0.000206145 0.000211317 9 8 -0.000335410 0.000007191 0.000481341 10 6 0.002658151 -0.001891228 -0.002099296 11 6 0.001781620 -0.000098514 -0.000613826 12 6 -0.005511256 -0.000895219 0.002557278 13 6 -0.000117851 -0.000198370 -0.000343064 14 6 -0.000379633 0.000144055 -0.000155124 15 6 -0.008288815 0.004008717 0.007528245 16 1 0.000187013 -0.000204351 -0.000231105 17 1 -0.000045870 0.000143222 -0.000046782 18 1 -0.000668554 0.000040314 0.000314827 19 1 -0.001724240 0.000015763 0.000104311 20 1 0.000956702 -0.001850506 -0.001407450 21 1 -0.000322474 0.000334480 0.000605896 22 1 -0.000441773 0.001281908 -0.000946391 23 1 0.000022974 -0.000123852 0.000227393 ------------------------------------------------------------------- Cartesian Forces: Max 0.008288815 RMS 0.002265852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005299861 RMS 0.000744358 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00108 0.00212 0.00429 0.00470 0.00515 Eigenvalues --- 0.00573 0.00833 0.00891 0.00975 0.01146 Eigenvalues --- 0.01236 0.01426 0.01499 0.01634 0.01741 Eigenvalues --- 0.02106 0.02274 0.02307 0.02627 0.02927 Eigenvalues --- 0.03051 0.03156 0.03721 0.04795 0.04834 Eigenvalues --- 0.04989 0.05320 0.05579 0.05690 0.06085 Eigenvalues --- 0.06555 0.07266 0.08279 0.08592 0.08907 Eigenvalues --- 0.10234 0.10315 0.10919 0.13253 0.20266 Eigenvalues --- 0.20777 0.21819 0.22964 0.23128 0.23754 Eigenvalues --- 0.24020 0.25038 0.25170 0.26269 0.26535 Eigenvalues --- 0.26711 0.27661 0.28492 0.29350 0.29696 Eigenvalues --- 0.31748 0.32521 0.33627 0.38647 0.42135 Eigenvalues --- 0.56614 0.58013 0.66830 Eigenvectors required to have negative eigenvalues: R12 D33 R14 D75 D41 1 -0.33527 0.20598 -0.18785 -0.18076 0.17261 D74 D78 D13 D73 D72 1 -0.17081 -0.16827 -0.16614 -0.16509 -0.16104 RFO step: Lambda0=2.331728806D-03 Lambda=-6.82684517D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.321 Iteration 1 RMS(Cart)= 0.04200421 RMS(Int)= 0.00094140 Iteration 2 RMS(Cart)= 0.00113086 RMS(Int)= 0.00038273 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00038273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07421 -0.00001 0.00000 -0.00008 -0.00008 2.07412 R2 2.07270 -0.00001 0.00000 0.00010 0.00010 2.07280 R3 2.75603 -0.00008 0.00000 -0.00006 0.00002 2.75606 R4 2.75692 -0.00020 0.00000 0.00022 0.00032 2.75724 R5 2.54609 -0.00049 0.00000 -0.00061 -0.00026 2.54583 R6 2.01987 0.00013 0.00000 -0.00032 -0.00006 2.01981 R7 2.65327 0.00000 0.00000 -0.00079 -0.00081 2.65246 R8 5.23835 0.00530 0.00000 0.10635 0.10629 5.34463 R9 2.02376 0.00051 0.00000 -0.00008 0.00003 2.02379 R10 2.65126 0.00004 0.00000 0.00040 0.00033 2.65159 R11 4.93259 0.00225 0.00000 0.07296 0.07255 5.00514 R12 5.04126 0.00098 0.00000 0.18164 0.18188 5.22314 R13 5.06418 0.00344 0.00000 0.08977 0.09009 5.15427 R14 4.28728 0.00153 0.00000 0.13539 0.13495 4.42222 R15 2.77055 0.00012 0.00000 0.00156 0.00158 2.77214 R16 2.53954 0.00072 0.00000 -0.00021 -0.00026 2.53928 R17 2.05289 -0.00010 0.00000 -0.00013 -0.00013 2.05276 R18 2.54018 0.00013 0.00000 -0.00031 -0.00018 2.54000 R19 2.05542 -0.00013 0.00000 -0.00026 -0.00026 2.05516 R20 2.84449 0.00037 0.00000 0.00092 0.00087 2.84536 R21 2.05424 0.00002 0.00000 -0.00099 -0.00099 2.05326 R22 2.90826 0.00065 0.00000 -0.00037 -0.00065 2.90762 R23 2.09715 -0.00027 0.00000 -0.00147 -0.00129 2.09586 R24 2.09499 -0.00005 0.00000 -0.00174 -0.00174 2.09326 R25 2.83997 0.00082 0.00000 0.00091 0.00070 2.84067 R26 2.08458 -0.00015 0.00000 -0.00134 -0.00115 2.08343 R27 2.10893 0.00001 0.00000 0.00035 0.00035 2.10928 R28 2.05091 0.00017 0.00000 -0.00097 -0.00097 2.04993 A1 2.03340 0.00001 0.00000 -0.00024 -0.00024 2.03316 A2 1.88961 0.00005 0.00000 0.00048 0.00045 1.89005 A3 1.89222 -0.00002 0.00000 -0.00028 -0.00028 1.89194 A4 1.89316 0.00003 0.00000 -0.00016 -0.00016 1.89299 A5 1.89016 0.00005 0.00000 0.00037 0.00033 1.89048 A6 1.85778 -0.00014 0.00000 -0.00018 -0.00008 1.85770 A7 2.36340 0.00000 0.00000 -0.00009 -0.00041 2.36299 A8 1.92955 0.00003 0.00000 0.00111 0.00097 1.93052 A9 1.88305 -0.00018 0.00000 -0.00144 -0.00154 1.88151 A10 1.98767 0.00006 0.00000 -0.00034 0.00008 1.98775 A11 1.69789 0.00047 0.00000 0.00726 0.00764 1.70552 A12 2.36612 -0.00007 0.00000 0.00314 0.00245 2.36857 A13 1.93235 -0.00003 0.00000 -0.00084 -0.00071 1.93163 A14 1.98401 0.00014 0.00000 -0.00204 -0.00150 1.98250 A15 2.25517 0.00130 0.00000 0.02240 0.02144 2.27661 A16 0.84657 -0.00023 0.00000 -0.02208 -0.02173 0.82484 A17 1.68222 0.00158 0.00000 0.03011 0.02886 1.71109 A18 1.65926 0.00099 0.00000 -0.04331 -0.04302 1.61624 A19 0.88357 -0.00059 0.00000 -0.02201 -0.02142 0.86216 A20 1.85174 0.00006 0.00000 0.00042 0.00030 1.85204 A21 1.85203 0.00008 0.00000 -0.00020 -0.00019 1.85184 A22 2.08790 0.00030 0.00000 0.00049 0.00000 2.08790 A23 2.04699 -0.00019 0.00000 -0.00071 -0.00051 2.04649 A24 2.14242 -0.00006 0.00000 0.00109 0.00133 2.14374 A25 2.10128 0.00034 0.00000 -0.00041 -0.00087 2.10041 A26 2.04511 -0.00022 0.00000 -0.00005 0.00014 2.04524 A27 2.13286 -0.00009 0.00000 0.00147 0.00167 2.13453 A28 1.76414 -0.00103 0.00000 -0.05037 -0.05006 1.71408 A29 1.45736 -0.00024 0.00000 0.02349 0.02280 1.48016 A30 1.50226 0.00073 0.00000 0.02236 0.02261 1.52487 A31 2.13884 -0.00021 0.00000 -0.00607 -0.00627 2.13257 A32 2.12996 0.00003 0.00000 0.00289 0.00313 2.13309 A33 2.01407 0.00020 0.00000 0.00339 0.00331 2.01738 A34 1.95146 0.00022 0.00000 -0.00882 -0.00963 1.94183 A35 1.91182 -0.00013 0.00000 -0.00218 -0.00204 1.90977 A36 1.91736 -0.00008 0.00000 0.00694 0.00726 1.92462 A37 1.93185 -0.00019 0.00000 -0.00202 -0.00200 1.92985 A38 1.90693 0.00006 0.00000 0.00465 0.00511 1.91205 A39 1.84124 0.00011 0.00000 0.00223 0.00208 1.84332 A40 1.95997 0.00020 0.00000 -0.00998 -0.01070 1.94927 A41 1.95542 -0.00003 0.00000 0.00485 0.00517 1.96059 A42 1.88571 -0.00017 0.00000 -0.00120 -0.00092 1.88479 A43 1.94998 -0.00026 0.00000 0.00507 0.00514 1.95511 A44 1.86220 0.00011 0.00000 0.00168 0.00181 1.86401 A45 1.84295 0.00014 0.00000 -0.00017 -0.00022 1.84273 A46 1.55548 -0.00059 0.00000 -0.02485 -0.02511 1.53037 A47 1.66163 -0.00019 0.00000 0.01764 0.01718 1.67881 A48 1.60249 -0.00009 0.00000 -0.00453 -0.00406 1.59844 A49 1.94688 -0.00096 0.00000 -0.03522 -0.03564 1.91124 A50 1.41904 0.00001 0.00000 0.01090 0.01065 1.42969 A51 1.43600 0.00012 0.00000 0.01313 0.01342 1.44942 A52 2.09081 -0.00020 0.00000 -0.00471 -0.00438 2.08642 A53 2.14830 0.00023 0.00000 0.00242 0.00239 2.15070 A54 2.03783 0.00008 0.00000 0.00385 0.00348 2.04132 A55 2.01313 0.00085 0.00000 0.00835 0.00744 2.02057 A56 1.49463 0.00071 0.00000 -0.03848 -0.03896 1.45566 D1 1.99072 0.00004 0.00000 0.00315 0.00313 1.99385 D2 -2.07097 0.00012 0.00000 0.00307 0.00302 -2.06795 D3 -0.04045 0.00012 0.00000 0.00333 0.00328 -0.03717 D4 -1.98080 -0.00020 0.00000 -0.00587 -0.00591 -1.98672 D5 2.08116 -0.00024 0.00000 -0.00563 -0.00565 2.07551 D6 0.04862 -0.00023 0.00000 -0.00554 -0.00557 0.04305 D7 -0.02516 0.00023 0.00000 -0.00079 -0.00089 -0.02605 D8 3.07176 0.00139 0.00000 0.00720 0.00719 3.07895 D9 -3.08240 -0.00136 0.00000 -0.01189 -0.01214 -3.09455 D10 0.01453 -0.00020 0.00000 -0.00390 -0.00406 0.01046 D11 1.36355 -0.00183 0.00000 -0.02006 -0.02065 1.34290 D12 -1.82271 -0.00067 0.00000 -0.01207 -0.01257 -1.83528 D13 1.20943 -0.00202 0.00000 0.03323 0.03273 1.24216 D14 -2.01855 -0.00040 0.00000 0.04465 0.04428 -1.97427 D15 -0.03981 0.00026 0.00000 0.00587 0.00599 -0.03381 D16 -3.11667 -0.00096 0.00000 -0.00265 -0.00261 -3.11928 D17 1.91935 0.00028 0.00000 0.00792 0.00809 1.92744 D18 0.68599 -0.00026 0.00000 -0.04056 -0.04081 0.64519 D19 -1.40564 0.00001 0.00000 -0.03405 -0.03434 -1.43998 D20 2.83412 -0.00004 0.00000 -0.03884 -0.03879 2.79533 D21 -1.31077 -0.00043 0.00000 -0.04435 -0.04458 -1.35534 D22 2.88078 -0.00017 0.00000 -0.03784 -0.03811 2.84267 D23 0.83736 -0.00022 0.00000 -0.04263 -0.04256 0.79481 D24 -1.28673 0.00124 0.00000 0.06147 0.06215 -1.22458 D25 -0.39869 0.00075 0.00000 0.03689 0.03533 -0.36336 D26 1.90048 0.00005 0.00000 0.05328 0.05388 1.95437 D27 2.78852 -0.00044 0.00000 0.02870 0.02706 2.81558 D28 0.01715 0.00005 0.00000 0.00023 0.00035 0.01750 D29 3.12460 0.00093 0.00000 0.00647 0.00662 3.13122 D30 2.51537 -0.00037 0.00000 0.00623 0.00590 2.52128 D31 0.44387 -0.00012 0.00000 0.00877 0.00820 0.45207 D32 -1.62802 -0.00017 0.00000 0.01064 0.01021 -1.61781 D33 0.01531 0.00085 0.00000 -0.07254 -0.07302 -0.05771 D34 -0.61874 -0.00005 0.00000 -0.01710 -0.01679 -0.63553 D35 -0.62120 -0.00009 0.00000 -0.06155 -0.06201 -0.68321 D36 1.50753 -0.00033 0.00000 -0.06337 -0.06451 1.44301 D37 -2.74869 -0.00021 0.00000 -0.06663 -0.06697 -2.81566 D38 -2.21518 -0.00002 0.00000 0.02131 0.02182 -2.19336 D39 -0.08645 -0.00026 0.00000 0.01949 0.01932 -0.06713 D40 1.94052 -0.00014 0.00000 0.01623 0.01686 1.95738 D41 -1.51337 -0.00076 0.00000 -0.10187 -0.10243 -1.61581 D42 0.12911 0.00047 0.00000 -0.02821 -0.02822 0.10088 D43 0.18074 0.00002 0.00000 0.02370 0.02365 0.20439 D44 -3.05403 0.00034 0.00000 0.03571 0.03552 -3.01851 D45 -2.84782 -0.00037 0.00000 0.01523 0.01542 -2.83240 D46 0.20060 -0.00005 0.00000 0.02723 0.02729 0.22789 D47 -1.39449 -0.00064 0.00000 -0.02923 -0.02863 -1.42312 D48 -1.33739 -0.00057 0.00000 -0.01401 -0.01374 -1.35113 D49 0.27222 -0.00121 0.00000 -0.02333 -0.02329 0.24894 D50 -2.99314 -0.00015 0.00000 -0.00764 -0.00735 -3.00049 D51 1.62762 -0.00024 0.00000 -0.02040 -0.02005 1.60757 D52 1.68472 -0.00016 0.00000 -0.00518 -0.00516 1.67956 D53 -2.98885 -0.00081 0.00000 -0.01450 -0.01471 -3.00356 D54 0.02897 0.00025 0.00000 0.00119 0.00123 0.03020 D55 1.39731 -0.00001 0.00000 0.01979 0.01937 1.41668 D56 -0.16161 0.00097 0.00000 0.02475 0.02474 -0.13687 D57 3.00832 0.00023 0.00000 0.01532 0.01525 3.02357 D58 -1.64631 -0.00034 0.00000 0.00726 0.00697 -1.63934 D59 3.07796 0.00064 0.00000 0.01222 0.01234 3.09030 D60 -0.03530 -0.00010 0.00000 0.00279 0.00285 -0.03245 D61 -2.00280 0.00061 0.00000 -0.02079 -0.02064 -2.02344 D62 0.14529 0.00042 0.00000 -0.03094 -0.03110 0.11419 D63 2.16010 0.00044 0.00000 -0.02558 -0.02564 2.13445 D64 -0.27465 -0.00075 0.00000 -0.06571 -0.06553 -0.34018 D65 1.87344 -0.00094 0.00000 -0.07586 -0.07599 1.79745 D66 -2.39494 -0.00093 0.00000 -0.07049 -0.07054 -2.46548 D67 2.84035 -0.00006 0.00000 -0.05686 -0.05662 2.78373 D68 -1.29474 -0.00024 0.00000 -0.06701 -0.06708 -1.36182 D69 0.72006 -0.00023 0.00000 -0.06164 -0.06163 0.65844 D70 0.66281 -0.00031 0.00000 0.06192 0.06163 0.72444 D71 2.87412 -0.00051 0.00000 0.06463 0.06407 2.93819 D72 -1.38617 -0.00045 0.00000 0.06640 0.06613 -1.32003 D73 -1.47388 -0.00015 0.00000 0.07236 0.07231 -1.40156 D74 0.73743 -0.00036 0.00000 0.07507 0.07475 0.81218 D75 2.76033 -0.00030 0.00000 0.07683 0.07682 2.83715 D76 2.78911 -0.00022 0.00000 0.06807 0.06793 2.85703 D77 -1.28277 -0.00042 0.00000 0.07078 0.07036 -1.21241 D78 0.74013 -0.00036 0.00000 0.07254 0.07243 0.81256 D79 -0.18914 -0.00069 0.00000 0.04186 0.04174 -0.14740 D80 1.97052 -0.00063 0.00000 0.02782 0.02685 1.99736 D81 -2.25195 -0.00059 0.00000 0.03358 0.03308 -2.21887 D82 0.90873 0.00065 0.00000 -0.03934 -0.03980 0.86893 D83 1.22182 0.00035 0.00000 -0.05500 -0.05543 1.16640 D84 -0.69651 0.00147 0.00000 -0.02022 -0.02009 -0.71660 D85 2.56118 0.00046 0.00000 -0.03488 -0.03501 2.52617 D86 -1.30551 0.00073 0.00000 -0.04195 -0.04228 -1.34779 D87 -0.99241 0.00043 0.00000 -0.05761 -0.05791 -1.05032 D88 -2.91074 0.00155 0.00000 -0.02283 -0.02257 -2.93332 D89 0.34695 0.00054 0.00000 -0.03749 -0.03750 0.30945 D90 2.97166 0.00063 0.00000 -0.04534 -0.04575 2.92591 D91 -2.99843 0.00032 0.00000 -0.06100 -0.06137 -3.05980 D92 1.36642 0.00144 0.00000 -0.02622 -0.02603 1.34039 D93 -1.65907 0.00044 0.00000 -0.04088 -0.04096 -1.70003 D94 -1.26872 -0.00015 0.00000 0.03464 0.03471 -1.23401 D95 0.94798 -0.00010 0.00000 0.02921 0.02862 0.97660 D96 2.96580 -0.00001 0.00000 0.03364 0.03323 2.99903 Item Value Threshold Converged? Maximum Force 0.005300 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.178385 0.001800 NO RMS Displacement 0.042090 0.001200 NO Predicted change in Energy=-1.180527D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.823734 0.205890 0.125991 2 6 0 0.926543 0.441382 -1.131112 3 6 0 1.087481 -0.875616 -0.897555 4 1 0 2.768341 0.394784 1.205773 5 1 0 0.233734 1.036631 -1.686190 6 1 0 0.568184 -1.771617 -1.170372 7 1 0 3.822129 0.243461 -0.326712 8 8 0 2.245406 -1.106420 -0.139400 9 8 0 1.974365 1.176917 -0.555598 10 6 0 -0.693438 0.530820 1.489024 11 6 0 -1.066698 -0.887152 1.444572 12 6 0 -1.662766 -1.398553 0.353792 13 6 0 -2.129699 -0.532061 -0.785639 14 6 0 -2.285018 0.933778 -0.344480 15 6 0 -1.154098 1.368913 0.545094 16 1 0 0.031984 0.830971 2.239798 17 1 0 -0.770890 -1.505490 2.288913 18 1 0 -1.854870 -2.462289 0.243696 19 1 0 -1.412178 -0.611714 -1.627590 20 1 0 -2.424598 1.615996 -1.199236 21 1 0 -0.817259 2.395281 0.445846 22 1 0 -3.220130 1.014774 0.259564 23 1 0 -3.095241 -0.904656 -1.180491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288034 0.000000 3 C 2.287329 1.347195 0.000000 4 H 1.097578 2.975806 2.977112 0.000000 5 H 3.268368 1.068839 2.237749 3.898673 0.000000 6 H 3.267812 2.242169 1.070941 3.896158 2.874749 7 H 1.096879 3.011752 3.009401 1.865979 3.918402 8 O 1.458443 2.262429 1.403161 2.082442 3.321454 9 O 1.459070 1.403624 2.261944 2.084360 2.080316 10 C 3.786018 3.081793 3.293250 3.476010 3.346263 11 C 4.250748 3.517408 3.182166 4.050668 3.897914 12 C 4.770201 3.506397 3.066463 4.855578 3.699778 13 C 5.090397 3.226075 3.237407 5.368013 2.976173 14 C 5.181748 3.342958 3.866982 5.313213 2.855675 15 C 4.165503 2.828258 3.484799 4.095235 2.648606 16 H 3.557074 3.509280 3.724178 2.957552 3.936544 17 H 4.530825 4.285809 3.742174 4.160576 4.824220 18 H 5.387242 4.249431 3.532339 5.519288 4.508789 19 H 4.656874 2.612492 2.617420 5.149536 2.330129 20 H 5.593712 3.551691 4.316694 5.851670 2.763968 21 H 4.260583 3.057019 4.016408 4.175644 2.737900 22 H 6.099216 4.411083 4.844380 6.094382 3.964293 23 H 6.162344 4.241344 4.192382 6.462538 3.886696 6 7 8 9 10 6 H 0.000000 7 H 3.919242 0.000000 8 O 2.078091 2.084063 0.000000 9 O 3.324025 2.082778 2.336732 0.000000 10 C 3.737016 4.875430 3.737529 3.422731 0.000000 11 C 3.208278 5.321312 3.677918 4.184390 1.466951 12 C 2.727524 5.765706 3.949986 4.548489 2.439432 13 C 2.993842 6.019660 4.459715 4.451614 2.892517 14 C 4.017713 6.146064 4.972848 4.271537 2.461146 15 C 3.971398 5.175859 4.260567 3.321997 1.343730 16 H 4.323220 4.614904 3.783293 3.421514 1.086273 17 H 3.718950 5.567418 3.892814 4.777340 2.189151 18 H 2.889257 6.314647 4.335598 5.342821 3.443613 19 H 2.340140 5.460913 3.979619 3.977064 3.396359 20 H 4.520343 6.454979 5.508516 4.467430 3.376576 21 H 4.679172 5.172146 4.688747 3.206316 2.140039 22 H 4.915283 7.108591 5.876285 5.260566 2.851308 23 H 3.764626 7.063790 5.444915 5.515827 3.867242 11 12 13 14 15 11 C 0.000000 12 C 1.344109 0.000000 13 C 2.495977 1.505701 0.000000 14 C 2.828568 2.512876 1.538646 0.000000 15 C 2.430335 2.820320 2.517211 1.503218 0.000000 16 H 2.188934 3.376385 3.960303 3.472400 2.137333 17 H 1.087546 2.133441 3.499542 3.895815 3.383777 18 H 2.131754 1.086536 2.204732 3.473363 3.906409 19 H 3.103773 2.146575 1.109083 2.190153 2.951279 20 H 3.885790 3.475599 2.207301 1.102503 2.172075 21 H 3.440064 3.887999 3.436334 2.216963 1.084778 22 H 3.107867 2.873744 2.161987 1.116183 2.115522 23 H 3.317568 2.156373 1.107703 2.176055 3.451782 16 17 18 19 20 16 H 0.000000 17 H 2.471047 0.000000 18 H 4.288380 2.504673 0.000000 19 H 4.373058 4.068057 2.668767 0.000000 20 H 4.298606 4.964435 4.363377 2.484185 0.000000 21 H 2.527161 4.314518 4.971267 3.700688 2.428399 22 H 3.812002 4.058173 3.735526 3.078231 1.767042 23 H 4.948770 4.219050 2.448072 1.765904 2.608409 21 22 23 21 H 0.000000 22 H 2.777462 0.000000 23 H 4.327096 2.402824 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.762999 0.112353 0.457070 2 6 0 1.013979 0.564082 -0.947198 3 6 0 1.130611 -0.776177 -0.876234 4 1 0 2.595581 0.159266 1.540790 5 1 0 0.392658 1.246293 -1.486611 6 1 0 0.630788 -1.613649 -1.318652 7 1 0 3.804358 0.181017 0.119431 8 8 0 2.197848 -1.136975 -0.039759 9 8 0 2.004776 1.187948 -0.173071 10 6 0 -0.874422 0.354042 1.479173 11 6 0 -1.260706 -1.034766 1.207252 12 6 0 -1.744339 -1.381532 0.002062 13 6 0 -2.075045 -0.360125 -1.053636 14 6 0 -2.255859 1.038848 -0.439136 15 6 0 -1.220112 1.321453 0.613017 16 1 0 -0.228940 0.532499 2.334449 17 1 0 -1.065221 -1.766705 1.987512 18 1 0 -1.938548 -2.415777 -0.268457 19 1 0 -1.273125 -0.348612 -1.819701 20 1 0 -2.294014 1.831071 -1.204930 21 1 0 -0.860234 2.342102 0.687224 22 1 0 -3.248754 1.066021 0.070063 23 1 0 -2.998181 -0.650378 -1.592691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9309338 0.8139858 0.7636477 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.2334046051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.007718 0.002846 0.000326 Ang= -0.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.507552393499E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9986 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 -0.000193451 0.000071670 0.000295715 2 6 0.005784943 -0.003117811 -0.005365068 3 6 0.002931531 0.000249603 -0.004021801 4 1 0.000089011 0.000077698 -0.000018487 5 1 0.000656192 0.001784498 0.001810661 6 1 0.001456110 0.000418505 0.002456145 7 1 -0.000059195 -0.000068820 -0.000111380 8 8 -0.000182139 0.000245517 0.000234390 9 8 -0.000263067 -0.000098731 0.000440386 10 6 0.002576017 -0.001793528 -0.002020189 11 6 0.001604341 -0.000172247 -0.000372310 12 6 -0.004502410 -0.000791564 0.001932109 13 6 -0.000358911 -0.000155163 -0.000216542 14 6 -0.000572984 0.000076729 0.000239271 15 6 -0.007116516 0.003630560 0.006597488 16 1 0.000149711 -0.000170257 -0.000207981 17 1 -0.000009215 0.000125484 -0.000061953 18 1 -0.000564758 0.000029839 0.000285569 19 1 -0.001639330 -0.000270160 -0.000386937 20 1 0.001314721 -0.001865232 -0.001559460 21 1 -0.000439059 0.000424316 0.000687925 22 1 -0.000562726 0.001451169 -0.001027298 23 1 -0.000098816 -0.000082075 0.000389747 ------------------------------------------------------------------- Cartesian Forces: Max 0.007116516 RMS 0.002005131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004553956 RMS 0.000664533 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00116 0.00210 0.00426 0.00453 0.00515 Eigenvalues --- 0.00564 0.00831 0.00889 0.00969 0.01143 Eigenvalues --- 0.01221 0.01419 0.01495 0.01633 0.01738 Eigenvalues --- 0.02103 0.02270 0.02299 0.02612 0.02921 Eigenvalues --- 0.03015 0.03140 0.03702 0.04750 0.04819 Eigenvalues --- 0.04955 0.05301 0.05562 0.05689 0.06048 Eigenvalues --- 0.06457 0.07264 0.08126 0.08591 0.08905 Eigenvalues --- 0.10210 0.10273 0.10864 0.13226 0.20039 Eigenvalues --- 0.20589 0.21703 0.22883 0.23084 0.23691 Eigenvalues --- 0.24009 0.25015 0.25158 0.26258 0.26522 Eigenvalues --- 0.26677 0.27652 0.28483 0.29231 0.29568 Eigenvalues --- 0.31672 0.32498 0.33522 0.38609 0.42110 Eigenvalues --- 0.56519 0.57830 0.66741 Eigenvectors required to have negative eigenvalues: R12 R14 D33 D75 D41 1 -0.37411 -0.25141 0.20136 -0.17183 0.16886 D74 D13 D78 D73 D72 1 -0.16229 -0.15908 -0.15790 -0.15692 -0.15010 RFO step: Lambda0=2.256620695D-03 Lambda=-6.02144235D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.281 Iteration 1 RMS(Cart)= 0.03770145 RMS(Int)= 0.00074489 Iteration 2 RMS(Cart)= 0.00089934 RMS(Int)= 0.00030195 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00030195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07412 -0.00001 0.00000 -0.00007 -0.00007 2.07405 R2 2.07280 -0.00001 0.00000 0.00009 0.00009 2.07289 R3 2.75606 -0.00013 0.00000 -0.00015 -0.00008 2.75598 R4 2.75724 -0.00022 0.00000 0.00015 0.00024 2.75748 R5 2.54583 -0.00059 0.00000 -0.00067 -0.00038 2.54545 R6 2.01981 0.00018 0.00000 -0.00022 -0.00001 2.01981 R7 2.65246 -0.00003 0.00000 -0.00071 -0.00073 2.65173 R8 5.34463 0.00455 0.00000 0.10166 0.10156 5.44620 R9 2.02379 0.00043 0.00000 -0.00029 -0.00016 2.02363 R10 2.65159 0.00001 0.00000 0.00053 0.00048 2.65207 R11 5.00514 0.00186 0.00000 0.06914 0.06888 5.07402 R12 5.22314 0.00078 0.00000 0.17962 0.17980 5.40294 R13 5.15427 0.00286 0.00000 0.08478 0.08511 5.23938 R14 4.42222 0.00132 0.00000 0.15091 0.15050 4.57273 R15 2.77214 0.00015 0.00000 0.00156 0.00156 2.77370 R16 2.53928 0.00075 0.00000 -0.00020 -0.00021 2.53907 R17 2.05276 -0.00009 0.00000 -0.00008 -0.00008 2.05268 R18 2.54000 0.00024 0.00000 -0.00031 -0.00024 2.53976 R19 2.05516 -0.00012 0.00000 -0.00031 -0.00031 2.05485 R20 2.84536 0.00051 0.00000 0.00074 0.00068 2.84604 R21 2.05326 0.00004 0.00000 -0.00094 -0.00094 2.05232 R22 2.90762 0.00073 0.00000 -0.00012 -0.00033 2.90729 R23 2.09586 -0.00001 0.00000 -0.00090 -0.00082 2.09504 R24 2.09326 -0.00003 0.00000 -0.00173 -0.00173 2.09153 R25 2.84067 0.00091 0.00000 0.00097 0.00080 2.84147 R26 2.08343 -0.00013 0.00000 -0.00130 -0.00115 2.08228 R27 2.10928 0.00002 0.00000 0.00020 0.00020 2.10948 R28 2.04993 0.00020 0.00000 -0.00082 -0.00082 2.04912 A1 2.03316 0.00002 0.00000 -0.00019 -0.00019 2.03297 A2 1.89005 0.00007 0.00000 0.00043 0.00040 1.89046 A3 1.89194 -0.00001 0.00000 -0.00025 -0.00025 1.89169 A4 1.89299 0.00002 0.00000 -0.00011 -0.00012 1.89288 A5 1.89048 0.00005 0.00000 0.00034 0.00030 1.89078 A6 1.85770 -0.00017 0.00000 -0.00023 -0.00014 1.85756 A7 2.36299 0.00002 0.00000 -0.00013 -0.00044 2.36256 A8 1.93052 0.00003 0.00000 0.00098 0.00089 1.93141 A9 1.88151 -0.00010 0.00000 -0.00090 -0.00098 1.88053 A10 1.98775 0.00003 0.00000 -0.00037 0.00001 1.98776 A11 1.70552 0.00037 0.00000 0.00808 0.00832 1.71385 A12 2.36857 -0.00004 0.00000 0.00343 0.00291 2.37148 A13 1.93163 -0.00001 0.00000 -0.00082 -0.00073 1.93091 A14 1.98250 0.00008 0.00000 -0.00243 -0.00202 1.98049 A15 2.27661 0.00116 0.00000 0.01715 0.01643 2.29304 A16 0.82484 -0.00014 0.00000 -0.02108 -0.02079 0.80405 A17 1.71109 0.00134 0.00000 0.02407 0.02291 1.73400 A18 1.61624 0.00096 0.00000 -0.03676 -0.03646 1.57978 A19 0.86216 -0.00041 0.00000 -0.02125 -0.02075 0.84141 A20 1.85204 0.00007 0.00000 0.00042 0.00033 1.85236 A21 1.85184 0.00009 0.00000 -0.00012 -0.00012 1.85172 A22 2.08790 0.00028 0.00000 0.00060 0.00023 2.08813 A23 2.04649 -0.00017 0.00000 -0.00066 -0.00051 2.04597 A24 2.14374 -0.00007 0.00000 0.00080 0.00097 2.14472 A25 2.10041 0.00032 0.00000 -0.00092 -0.00135 2.09906 A26 2.04524 -0.00021 0.00000 0.00006 0.00024 2.04549 A27 2.13453 -0.00009 0.00000 0.00166 0.00184 2.13637 A28 1.71408 -0.00096 0.00000 -0.04987 -0.04961 1.66448 A29 1.48016 -0.00018 0.00000 0.02700 0.02649 1.50665 A30 1.52487 0.00068 0.00000 0.02054 0.02069 1.54555 A31 2.13257 -0.00018 0.00000 -0.00595 -0.00600 2.12657 A32 2.13309 0.00000 0.00000 0.00283 0.00304 2.13613 A33 2.01738 0.00019 0.00000 0.00322 0.00304 2.02042 A34 1.94183 0.00019 0.00000 -0.00774 -0.00828 1.93355 A35 1.90977 -0.00018 0.00000 -0.00241 -0.00229 1.90748 A36 1.92462 -0.00002 0.00000 0.00613 0.00633 1.93095 A37 1.92985 -0.00016 0.00000 -0.00304 -0.00315 1.92670 A38 1.91205 0.00006 0.00000 0.00493 0.00530 1.91734 A39 1.84332 0.00011 0.00000 0.00275 0.00267 1.84598 A40 1.94927 0.00023 0.00000 -0.00907 -0.00964 1.93963 A41 1.96059 -0.00009 0.00000 0.00401 0.00421 1.96481 A42 1.88479 -0.00012 0.00000 -0.00055 -0.00030 1.88449 A43 1.95511 -0.00025 0.00000 0.00452 0.00462 1.95974 A44 1.86401 0.00011 0.00000 0.00184 0.00191 1.86592 A45 1.84273 0.00015 0.00000 -0.00050 -0.00054 1.84219 A46 1.53037 -0.00065 0.00000 -0.02863 -0.02889 1.50148 A47 1.67881 -0.00017 0.00000 0.01831 0.01798 1.69679 A48 1.59844 0.00001 0.00000 -0.00065 -0.00026 1.59817 A49 1.91124 -0.00095 0.00000 -0.03861 -0.03896 1.87228 A50 1.42969 0.00003 0.00000 0.01353 0.01336 1.44304 A51 1.44942 0.00013 0.00000 0.01441 0.01466 1.46407 A52 2.08642 -0.00017 0.00000 -0.00362 -0.00331 2.08312 A53 2.15070 0.00018 0.00000 0.00183 0.00179 2.15249 A54 2.04132 0.00008 0.00000 0.00308 0.00274 2.04405 A55 2.02057 0.00068 0.00000 0.00120 0.00059 2.02116 A56 1.45566 0.00067 0.00000 -0.03536 -0.03573 1.41993 D1 1.99385 0.00004 0.00000 0.00298 0.00297 1.99682 D2 -2.06795 0.00012 0.00000 0.00296 0.00292 -2.06503 D3 -0.03717 0.00011 0.00000 0.00318 0.00314 -0.03403 D4 -1.98672 -0.00018 0.00000 -0.00529 -0.00533 -1.99204 D5 2.07551 -0.00023 0.00000 -0.00511 -0.00512 2.07039 D6 0.04305 -0.00019 0.00000 -0.00503 -0.00506 0.03799 D7 -0.02605 0.00021 0.00000 -0.00091 -0.00100 -0.02706 D8 3.07895 0.00123 0.00000 0.00595 0.00594 3.08489 D9 -3.09455 -0.00117 0.00000 -0.01013 -0.01034 -3.10489 D10 0.01046 -0.00015 0.00000 -0.00328 -0.00340 0.00706 D11 1.34290 -0.00156 0.00000 -0.01947 -0.01988 1.32302 D12 -1.83528 -0.00054 0.00000 -0.01261 -0.01295 -1.84822 D13 1.24216 -0.00184 0.00000 0.02817 0.02770 1.26987 D14 -1.97427 -0.00042 0.00000 0.03765 0.03729 -1.93698 D15 -0.03381 0.00021 0.00000 0.00517 0.00527 -0.02854 D16 -3.11928 -0.00085 0.00000 -0.00191 -0.00187 -3.12115 D17 1.92744 0.00027 0.00000 0.00821 0.00833 1.93577 D18 0.64519 -0.00016 0.00000 -0.03542 -0.03561 0.60957 D19 -1.43998 0.00008 0.00000 -0.02914 -0.02933 -1.46932 D20 2.79533 0.00001 0.00000 -0.03375 -0.03372 2.76162 D21 -1.35534 -0.00031 0.00000 -0.03958 -0.03976 -1.39511 D22 2.84267 -0.00008 0.00000 -0.03330 -0.03348 2.80919 D23 0.79481 -0.00014 0.00000 -0.03792 -0.03787 0.75694 D24 -1.22458 0.00101 0.00000 0.05693 0.05739 -1.16719 D25 -0.36336 0.00065 0.00000 0.02854 0.02745 -0.33592 D26 1.95437 -0.00003 0.00000 0.04990 0.05029 2.00465 D27 2.81558 -0.00039 0.00000 0.02151 0.02034 2.83593 D28 0.01750 0.00002 0.00000 -0.00006 0.00004 0.01754 D29 3.13122 0.00080 0.00000 0.00529 0.00542 3.13663 D30 2.52128 -0.00033 0.00000 0.00535 0.00511 2.52639 D31 0.45207 -0.00013 0.00000 0.00598 0.00557 0.45764 D32 -1.61781 -0.00017 0.00000 0.00902 0.00864 -1.60917 D33 -0.05771 0.00086 0.00000 -0.06312 -0.06348 -0.12119 D34 -0.63553 -0.00004 0.00000 -0.01423 -0.01408 -0.64961 D35 -0.68321 -0.00004 0.00000 -0.05713 -0.05741 -0.74062 D36 1.44301 -0.00023 0.00000 -0.05921 -0.06014 1.38287 D37 -2.81566 -0.00011 0.00000 -0.06107 -0.06128 -2.87694 D38 -2.19336 -0.00008 0.00000 0.01680 0.01732 -2.17603 D39 -0.06713 -0.00027 0.00000 0.01472 0.01459 -0.05254 D40 1.95738 -0.00015 0.00000 0.01285 0.01345 1.97083 D41 -1.61581 -0.00051 0.00000 -0.08685 -0.08729 -1.70310 D42 0.10088 0.00046 0.00000 -0.02179 -0.02171 0.07917 D43 0.20439 -0.00002 0.00000 0.02020 0.02015 0.22454 D44 -3.01851 0.00028 0.00000 0.03104 0.03087 -2.98764 D45 -2.83240 -0.00036 0.00000 0.01249 0.01265 -2.81975 D46 0.22789 -0.00006 0.00000 0.02333 0.02337 0.25126 D47 -1.42312 -0.00055 0.00000 -0.02688 -0.02642 -1.44954 D48 -1.35113 -0.00054 0.00000 -0.01479 -0.01456 -1.36569 D49 0.24894 -0.00111 0.00000 -0.02209 -0.02202 0.22692 D50 -3.00049 -0.00012 0.00000 -0.00729 -0.00703 -3.00752 D51 1.60757 -0.00019 0.00000 -0.01882 -0.01856 1.58900 D52 1.67956 -0.00017 0.00000 -0.00673 -0.00670 1.67285 D53 -3.00356 -0.00075 0.00000 -0.01402 -0.01416 -3.01772 D54 0.03020 0.00024 0.00000 0.00077 0.00082 0.03102 D55 1.41668 0.00003 0.00000 0.02161 0.02131 1.43799 D56 -0.13687 0.00087 0.00000 0.02156 0.02150 -0.11537 D57 3.02357 0.00023 0.00000 0.01489 0.01480 3.03837 D58 -1.63934 -0.00028 0.00000 0.01028 0.01010 -1.62924 D59 3.09030 0.00055 0.00000 0.01024 0.01029 3.10059 D60 -0.03245 -0.00008 0.00000 0.00357 0.00360 -0.02886 D61 -2.02344 0.00065 0.00000 -0.01270 -0.01258 -2.03602 D62 0.11419 0.00045 0.00000 -0.02334 -0.02352 0.09067 D63 2.13445 0.00046 0.00000 -0.01792 -0.01801 2.11644 D64 -0.34018 -0.00058 0.00000 -0.05469 -0.05453 -0.39472 D65 1.79745 -0.00079 0.00000 -0.06533 -0.06547 1.73198 D66 -2.46548 -0.00077 0.00000 -0.05991 -0.05997 -2.52545 D67 2.78373 0.00001 0.00000 -0.04842 -0.04824 2.73549 D68 -1.36182 -0.00019 0.00000 -0.05907 -0.05918 -1.42101 D69 0.65844 -0.00018 0.00000 -0.05365 -0.05368 0.60476 D70 0.72444 -0.00042 0.00000 0.04950 0.04923 0.77367 D71 2.93819 -0.00065 0.00000 0.05146 0.05101 2.98920 D72 -1.32003 -0.00060 0.00000 0.05275 0.05254 -1.26750 D73 -1.40156 -0.00021 0.00000 0.05995 0.05985 -1.34171 D74 0.81218 -0.00044 0.00000 0.06191 0.06163 0.87381 D75 2.83715 -0.00039 0.00000 0.06320 0.06315 2.90030 D76 2.85703 -0.00028 0.00000 0.05545 0.05531 2.91234 D77 -1.21241 -0.00051 0.00000 0.05741 0.05709 -1.15532 D78 0.81256 -0.00046 0.00000 0.05871 0.05861 0.87117 D79 -0.14740 -0.00067 0.00000 0.03239 0.03214 -0.11526 D80 1.99736 -0.00066 0.00000 0.01902 0.01819 2.01555 D81 -2.21887 -0.00061 0.00000 0.02488 0.02438 -2.19449 D82 0.86893 0.00056 0.00000 -0.03608 -0.03650 0.83243 D83 1.16640 0.00034 0.00000 -0.05008 -0.05043 1.11596 D84 -0.71660 0.00142 0.00000 -0.01299 -0.01291 -0.72951 D85 2.52617 0.00049 0.00000 -0.02683 -0.02694 2.49923 D86 -1.34779 0.00071 0.00000 -0.03778 -0.03808 -1.38587 D87 -1.05032 0.00049 0.00000 -0.05178 -0.05201 -1.10234 D88 -2.93332 0.00157 0.00000 -0.01469 -0.01449 -2.94781 D89 0.30945 0.00064 0.00000 -0.02853 -0.02852 0.28093 D90 2.92591 0.00060 0.00000 -0.04063 -0.04100 2.88491 D91 -3.05980 0.00038 0.00000 -0.05463 -0.05493 -3.11473 D92 1.34039 0.00146 0.00000 -0.01754 -0.01741 1.32298 D93 -1.70003 0.00053 0.00000 -0.03138 -0.03144 -1.73147 D94 -1.23401 -0.00022 0.00000 0.02771 0.02776 -1.20625 D95 0.97660 -0.00019 0.00000 0.02237 0.02192 0.99851 D96 2.99903 -0.00011 0.00000 0.02657 0.02623 3.02526 Item Value Threshold Converged? Maximum Force 0.004554 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.153155 0.001800 NO RMS Displacement 0.037760 0.001200 NO Predicted change in Energy=-8.534292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870725 0.230354 0.104949 2 6 0 0.954360 0.407972 -1.131853 3 6 0 1.132903 -0.899764 -0.862894 4 1 0 2.830815 0.449007 1.179747 5 1 0 0.244824 0.979583 -1.690627 6 1 0 0.619172 -1.809775 -1.096767 7 1 0 3.861171 0.266577 -0.365110 8 8 0 2.303830 -1.095333 -0.114396 9 8 0 1.998584 1.172174 -0.589024 10 6 0 -0.704118 0.515866 1.478255 11 6 0 -1.100280 -0.896716 1.433119 12 6 0 -1.712341 -1.394173 0.344907 13 6 0 -2.145748 -0.511793 -0.796048 14 6 0 -2.319815 0.942646 -0.325725 15 6 0 -1.176911 1.368480 0.553689 16 1 0 0.040463 0.799825 2.216404 17 1 0 -0.817044 -1.519575 2.278237 18 1 0 -1.935916 -2.451289 0.235363 19 1 0 -1.393453 -0.567660 -1.608470 20 1 0 -2.486132 1.640616 -1.161995 21 1 0 -0.832946 2.392176 0.456011 22 1 0 -3.245201 0.995087 0.296378 23 1 0 -3.091925 -0.880256 -1.236461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287724 0.000000 3 C 2.287775 1.346992 0.000000 4 H 1.097539 2.977627 2.979005 0.000000 5 H 3.268149 1.068836 2.237358 3.899732 0.000000 6 H 3.267375 2.243208 1.070857 3.895636 2.876339 7 H 1.096927 3.009557 3.008585 1.865876 3.917057 8 O 1.458399 2.261905 1.403413 2.082668 3.321037 9 O 1.459196 1.403237 2.262153 2.084258 2.079975 10 C 3.840181 3.094326 3.295395 3.548145 3.340260 11 C 4.336266 3.535935 3.202935 4.162773 3.884275 12 C 4.868383 3.541164 3.130277 4.973383 3.688985 13 C 5.150493 3.251062 3.302202 5.439953 2.956233 14 C 5.256857 3.414080 3.950226 5.388796 2.905460 15 C 4.228481 2.882003 3.533677 4.159236 2.685056 16 H 3.576720 3.492790 3.682948 2.997299 3.916499 17 H 4.624400 4.299072 3.748755 4.288225 4.808871 18 H 5.505635 4.289330 3.609854 5.659091 4.498439 19 H 4.664317 2.586745 2.654929 5.162578 2.254920 20 H 5.682420 3.654765 4.431749 5.930735 2.859115 21 H 4.302777 3.106902 4.054742 4.209851 2.786586 22 H 6.166524 4.474468 4.909396 6.164132 4.016056 23 H 6.211766 4.247694 4.241356 6.533289 3.846969 6 7 8 9 10 6 H 0.000000 7 H 3.918815 0.000000 8 O 2.076909 2.083978 0.000000 9 O 3.324545 2.083140 2.336672 0.000000 10 C 3.713548 4.929706 3.765667 3.465398 0.000000 11 C 3.192259 5.403968 3.744625 4.239379 1.467777 12 C 2.772562 5.858860 4.053381 4.607530 2.439106 13 C 3.069197 6.072449 4.539153 4.478180 2.882158 14 C 4.099752 6.217975 5.057283 4.332503 2.459058 15 C 4.006397 5.238382 4.316511 3.380547 1.343617 16 H 4.256996 4.641807 3.761261 3.441411 1.086230 17 H 3.679345 5.662447 3.955317 4.836782 2.189918 18 H 2.952048 6.430674 4.465019 5.411968 3.444723 19 H 2.419783 5.463787 4.022512 3.946164 3.343214 20 H 4.642452 6.543031 5.614857 4.545373 3.378100 21 H 4.709156 5.217963 4.725192 3.255467 2.140588 22 H 4.974081 7.174177 5.943933 5.320957 2.843166 23 H 3.828285 7.100706 5.515385 5.526747 3.875625 11 12 13 14 15 11 C 0.000000 12 C 1.343981 0.000000 13 C 2.492058 1.506059 0.000000 14 C 2.822065 2.505892 1.538472 0.000000 15 C 2.431128 2.821794 2.509156 1.503641 0.000000 16 H 2.189311 3.374677 3.946483 3.471848 2.137753 17 H 1.087382 2.134255 3.497471 3.886061 3.382962 18 H 2.132980 1.086039 2.206690 3.461357 3.907436 19 H 3.073352 2.144877 1.108647 2.187373 2.910405 20 H 3.885004 3.475550 2.209671 1.101895 2.175245 21 H 3.441368 3.888716 3.424053 2.218790 1.084346 22 H 3.077627 2.839116 2.161685 1.116289 2.117418 23 H 3.330703 2.160576 1.106789 2.179120 3.453800 16 17 18 19 20 16 H 0.000000 17 H 2.473613 0.000000 18 H 4.289562 2.508645 0.000000 19 H 4.307643 4.042880 2.691105 0.000000 20 H 4.301650 4.960631 4.358788 2.503950 0.000000 21 H 2.529309 4.315385 4.972362 3.651969 2.432244 22 H 3.810540 4.018363 3.687202 3.082141 1.766280 23 H 4.955482 4.235199 2.443515 1.766611 2.593709 21 22 23 21 H 0.000000 22 H 2.792189 0.000000 23 H 4.321604 2.426933 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.807284 0.135666 0.450977 2 6 0 1.037854 0.545443 -0.940024 3 6 0 1.169580 -0.792032 -0.849491 4 1 0 2.654547 0.197057 1.536101 5 1 0 0.400079 1.212085 -1.479691 6 1 0 0.672431 -1.643451 -1.267418 7 1 0 3.843014 0.211490 0.097758 8 8 0 2.250389 -1.127451 -0.019482 9 8 0 2.027186 1.192701 -0.184144 10 6 0 -0.890816 0.320584 1.469234 11 6 0 -1.297882 -1.058621 1.175195 12 6 0 -1.795390 -1.375225 -0.032503 13 6 0 -2.091924 -0.324606 -1.070038 14 6 0 -2.297017 1.050535 -0.411387 15 6 0 -1.250211 1.311482 0.636009 16 1 0 -0.226571 0.473071 2.315061 17 1 0 -1.115413 -1.805359 1.944277 18 1 0 -2.019389 -2.398445 -0.319431 19 1 0 -1.257210 -0.283381 -1.798497 20 1 0 -2.363249 1.866942 -1.148452 21 1 0 -0.884624 2.328294 0.726818 22 1 0 -3.283326 1.038478 0.111251 23 1 0 -2.989755 -0.598134 -1.656606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9468909 0.7920560 0.7426286 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 364.9627117750 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005486 0.001663 -0.000424 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.516288661921E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 0.9986 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 -0.000175577 0.000066684 0.000265554 2 6 0.004982921 -0.003092454 -0.004755054 3 6 0.002553656 0.000113739 -0.003403932 4 1 0.000083435 0.000072208 -0.000020204 5 1 0.000558284 0.001930270 0.001758695 6 1 0.001237848 0.000626739 0.002192629 7 1 -0.000059715 -0.000067741 -0.000105647 8 8 -0.000211132 0.000272170 0.000245801 9 8 -0.000161982 -0.000155712 0.000401415 10 6 0.002463768 -0.001756617 -0.001834838 11 6 0.001460637 -0.000073406 -0.000123370 12 6 -0.003724546 -0.000813867 0.001434988 13 6 -0.000487243 -0.000043316 -0.000119350 14 6 -0.000768168 -0.000008718 0.000656903 15 6 -0.006139043 0.003242983 0.005726765 16 1 0.000104791 -0.000134070 -0.000170628 17 1 0.000019987 0.000108694 -0.000072663 18 1 -0.000442861 -0.000013199 0.000255569 19 1 -0.001481205 -0.000527285 -0.000827742 20 1 0.001626662 -0.001806426 -0.001720938 21 1 -0.000553956 0.000513411 0.000775487 22 1 -0.000662769 0.001581424 -0.001068889 23 1 -0.000223792 -0.000035512 0.000509449 ------------------------------------------------------------------- Cartesian Forces: Max 0.006139043 RMS 0.001789635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003992621 RMS 0.000604282 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00109 0.00208 0.00418 0.00449 0.00514 Eigenvalues --- 0.00559 0.00829 0.00888 0.00963 0.01140 Eigenvalues --- 0.01207 0.01413 0.01491 0.01631 0.01736 Eigenvalues --- 0.02101 0.02266 0.02292 0.02599 0.02914 Eigenvalues --- 0.02982 0.03123 0.03684 0.04705 0.04802 Eigenvalues --- 0.04920 0.05282 0.05546 0.05687 0.06010 Eigenvalues --- 0.06361 0.07263 0.07995 0.08590 0.08904 Eigenvalues --- 0.10164 0.10245 0.10815 0.13200 0.19836 Eigenvalues --- 0.20414 0.21593 0.22805 0.23043 0.23628 Eigenvalues --- 0.24000 0.24989 0.25150 0.26248 0.26511 Eigenvalues --- 0.26644 0.27642 0.28473 0.29115 0.29468 Eigenvalues --- 0.31598 0.32478 0.33433 0.38572 0.42088 Eigenvalues --- 0.56426 0.57655 0.66652 Eigenvectors required to have negative eigenvalues: R12 R14 D33 D41 D13 1 -0.38611 -0.32035 0.20599 0.16593 -0.15979 D75 D74 D91 D73 D78 1 -0.15652 -0.14675 0.14549 -0.14358 -0.14195 RFO step: Lambda0=2.173819651D-03 Lambda=-5.32579508D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.263 Iteration 1 RMS(Cart)= 0.03505808 RMS(Int)= 0.00065228 Iteration 2 RMS(Cart)= 0.00080064 RMS(Int)= 0.00026028 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00026028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07405 -0.00001 0.00000 -0.00006 -0.00006 2.07398 R2 2.07289 -0.00001 0.00000 0.00008 0.00008 2.07297 R3 2.75598 -0.00015 0.00000 -0.00015 -0.00009 2.75589 R4 2.75748 -0.00023 0.00000 0.00012 0.00019 2.75767 R5 2.54545 -0.00061 0.00000 -0.00026 0.00001 2.54545 R6 2.01981 0.00020 0.00000 0.00020 0.00040 2.02021 R7 2.65173 0.00000 0.00000 -0.00060 -0.00061 2.65112 R8 5.44620 0.00399 0.00000 0.10212 0.10201 5.54820 R9 2.02363 0.00035 0.00000 -0.00036 -0.00022 2.02341 R10 2.65207 -0.00001 0.00000 0.00045 0.00040 2.65247 R11 5.07402 0.00158 0.00000 0.06929 0.06907 5.14309 R12 5.40294 0.00058 0.00000 0.16760 0.16778 5.57072 R13 5.23938 0.00242 0.00000 0.07954 0.07987 5.31925 R14 4.57273 0.00110 0.00000 0.16883 0.16842 4.74115 R15 2.77370 0.00010 0.00000 0.00123 0.00122 2.77491 R16 2.53907 0.00085 0.00000 -0.00029 -0.00029 2.53878 R17 2.05268 -0.00008 0.00000 -0.00003 -0.00003 2.05264 R18 2.53976 0.00043 0.00000 -0.00031 -0.00029 2.53947 R19 2.05485 -0.00011 0.00000 -0.00032 -0.00032 2.05453 R20 2.84604 0.00064 0.00000 0.00062 0.00058 2.84661 R21 2.05232 0.00008 0.00000 -0.00087 -0.00087 2.05145 R22 2.90729 0.00079 0.00000 -0.00017 -0.00033 2.90696 R23 2.09504 0.00023 0.00000 -0.00038 -0.00035 2.09469 R24 2.09153 0.00000 0.00000 -0.00158 -0.00158 2.08995 R25 2.84147 0.00094 0.00000 0.00110 0.00097 2.84244 R26 2.08228 -0.00007 0.00000 -0.00097 -0.00085 2.08142 R27 2.10948 0.00003 0.00000 -0.00001 -0.00001 2.10947 R28 2.04912 0.00024 0.00000 -0.00061 -0.00061 2.04850 A1 2.03297 0.00002 0.00000 -0.00013 -0.00013 2.03285 A2 1.89046 0.00008 0.00000 0.00029 0.00026 1.89072 A3 1.89169 0.00000 0.00000 -0.00022 -0.00023 1.89146 A4 1.89288 0.00002 0.00000 -0.00006 -0.00007 1.89281 A5 1.89078 0.00005 0.00000 0.00029 0.00026 1.89104 A6 1.85756 -0.00018 0.00000 -0.00018 -0.00011 1.85745 A7 2.36256 0.00006 0.00000 0.00002 -0.00025 2.36230 A8 1.93141 0.00001 0.00000 0.00065 0.00057 1.93198 A9 1.88053 -0.00003 0.00000 0.00007 0.00000 1.88053 A10 1.98776 -0.00001 0.00000 -0.00027 0.00005 1.98781 A11 1.71385 0.00030 0.00000 0.00780 0.00800 1.72184 A12 2.37148 -0.00004 0.00000 0.00297 0.00254 2.37403 A13 1.93091 0.00000 0.00000 -0.00065 -0.00058 1.93033 A14 1.98049 0.00006 0.00000 -0.00218 -0.00184 1.97865 A15 2.29304 0.00107 0.00000 0.01560 0.01499 2.30803 A16 0.80405 -0.00007 0.00000 -0.01960 -0.01933 0.78472 A17 1.73400 0.00114 0.00000 0.01935 0.01824 1.75224 A18 1.57978 0.00092 0.00000 -0.03264 -0.03239 1.54739 A19 0.84141 -0.00027 0.00000 -0.02059 -0.02017 0.82123 A20 1.85236 0.00008 0.00000 0.00035 0.00027 1.85264 A21 1.85172 0.00010 0.00000 0.00001 0.00000 1.85172 A22 2.08813 0.00025 0.00000 0.00073 0.00047 2.08860 A23 2.04597 -0.00015 0.00000 -0.00059 -0.00049 2.04548 A24 2.14472 -0.00008 0.00000 0.00054 0.00066 2.14537 A25 2.09906 0.00031 0.00000 -0.00117 -0.00157 2.09749 A26 2.04549 -0.00020 0.00000 0.00007 0.00024 2.04572 A27 2.13637 -0.00009 0.00000 0.00172 0.00190 2.13827 A28 1.66448 -0.00086 0.00000 -0.04927 -0.04904 1.61544 A29 1.50665 -0.00014 0.00000 0.03145 0.03105 1.53769 A30 1.54555 0.00061 0.00000 0.01688 0.01696 1.56252 A31 2.12657 -0.00018 0.00000 -0.00539 -0.00531 2.12126 A32 2.13613 0.00000 0.00000 0.00238 0.00252 2.13866 A33 2.02042 0.00018 0.00000 0.00306 0.00282 2.02324 A34 1.93355 0.00017 0.00000 -0.00630 -0.00666 1.92688 A35 1.90748 -0.00022 0.00000 -0.00213 -0.00201 1.90547 A36 1.93095 0.00002 0.00000 0.00496 0.00509 1.93604 A37 1.92670 -0.00012 0.00000 -0.00403 -0.00421 1.92249 A38 1.91734 0.00004 0.00000 0.00489 0.00520 1.92254 A39 1.84598 0.00009 0.00000 0.00300 0.00294 1.84892 A40 1.93963 0.00024 0.00000 -0.00760 -0.00801 1.93162 A41 1.96481 -0.00015 0.00000 0.00241 0.00249 1.96730 A42 1.88449 -0.00008 0.00000 0.00044 0.00067 1.88516 A43 1.95974 -0.00025 0.00000 0.00355 0.00365 1.96339 A44 1.86592 0.00011 0.00000 0.00194 0.00196 1.86788 A45 1.84219 0.00015 0.00000 -0.00041 -0.00042 1.84177 A46 1.50148 -0.00065 0.00000 -0.03121 -0.03145 1.47003 A47 1.69679 -0.00016 0.00000 0.01636 0.01607 1.71285 A48 1.59817 0.00008 0.00000 0.00439 0.00474 1.60292 A49 1.87228 -0.00090 0.00000 -0.04123 -0.04153 1.83075 A50 1.44304 0.00004 0.00000 0.01245 0.01232 1.45536 A51 1.46407 0.00015 0.00000 0.01843 0.01864 1.48272 A52 2.08312 -0.00013 0.00000 -0.00231 -0.00203 2.08108 A53 2.15249 0.00013 0.00000 0.00123 0.00123 2.15372 A54 2.04405 0.00007 0.00000 0.00214 0.00179 2.04585 A55 2.02116 0.00055 0.00000 -0.00611 -0.00652 2.01464 A56 1.41993 0.00064 0.00000 -0.03100 -0.03134 1.38859 D1 1.99682 0.00004 0.00000 0.00279 0.00278 1.99960 D2 -2.06503 0.00012 0.00000 0.00278 0.00275 -2.06228 D3 -0.03403 0.00010 0.00000 0.00300 0.00297 -0.03107 D4 -1.99204 -0.00015 0.00000 -0.00440 -0.00443 -1.99647 D5 2.07039 -0.00021 0.00000 -0.00428 -0.00429 2.06610 D6 0.03799 -0.00016 0.00000 -0.00426 -0.00429 0.03370 D7 -0.02706 0.00020 0.00000 -0.00057 -0.00066 -0.02772 D8 3.08489 0.00110 0.00000 0.00638 0.00637 3.09126 D9 -3.10489 -0.00100 0.00000 -0.00919 -0.00938 -3.11427 D10 0.00706 -0.00010 0.00000 -0.00224 -0.00235 0.00471 D11 1.32302 -0.00134 0.00000 -0.01855 -0.01890 1.30412 D12 -1.84822 -0.00044 0.00000 -0.01159 -0.01186 -1.86009 D13 1.26987 -0.00167 0.00000 0.02602 0.02559 1.29545 D14 -1.93698 -0.00044 0.00000 0.03486 0.03452 -1.90246 D15 -0.02854 0.00016 0.00000 0.00406 0.00415 -0.02439 D16 -3.12115 -0.00077 0.00000 -0.00256 -0.00253 -3.12368 D17 1.93577 0.00026 0.00000 0.00800 0.00810 1.94387 D18 0.60957 -0.00009 0.00000 -0.03421 -0.03435 0.57523 D19 -1.46932 0.00011 0.00000 -0.02842 -0.02856 -1.49788 D20 2.76162 0.00004 0.00000 -0.03286 -0.03286 2.72876 D21 -1.39511 -0.00021 0.00000 -0.03822 -0.03835 -1.43345 D22 2.80919 -0.00002 0.00000 -0.03242 -0.03257 2.77662 D23 0.75694 -0.00008 0.00000 -0.03687 -0.03686 0.72007 D24 -1.16719 0.00083 0.00000 0.05551 0.05585 -1.11134 D25 -0.33592 0.00060 0.00000 0.02477 0.02392 -0.31199 D26 2.00465 -0.00009 0.00000 0.04840 0.04866 2.05331 D27 2.83593 -0.00032 0.00000 0.01765 0.01674 2.85266 D28 0.01754 0.00000 0.00000 -0.00057 -0.00048 0.01706 D29 3.13663 0.00068 0.00000 0.00480 0.00491 3.14154 D30 2.52639 -0.00026 0.00000 0.00481 0.00469 2.53107 D31 0.45764 -0.00012 0.00000 0.00464 0.00431 0.46195 D32 -1.60917 -0.00015 0.00000 0.00858 0.00822 -1.60095 D33 -0.12119 0.00087 0.00000 -0.05901 -0.05934 -0.18054 D34 -0.64961 -0.00002 0.00000 -0.01260 -0.01249 -0.66210 D35 -0.74062 0.00003 0.00000 -0.05555 -0.05569 -0.79631 D36 1.38287 -0.00015 0.00000 -0.05788 -0.05870 1.32417 D37 -2.87694 0.00000 0.00000 -0.05808 -0.05825 -2.93519 D38 -2.17603 -0.00011 0.00000 0.01305 0.01362 -2.16241 D39 -0.05254 -0.00028 0.00000 0.01072 0.01061 -0.04194 D40 1.97083 -0.00014 0.00000 0.01052 0.01107 1.98189 D41 -1.70310 -0.00030 0.00000 -0.07595 -0.07631 -1.77941 D42 0.07917 0.00045 0.00000 -0.01621 -0.01607 0.06309 D43 0.22454 -0.00005 0.00000 0.01685 0.01681 0.24135 D44 -2.98764 0.00023 0.00000 0.02654 0.02639 -2.96125 D45 -2.81975 -0.00035 0.00000 0.00934 0.00948 -2.81026 D46 0.25126 -0.00008 0.00000 0.01903 0.01906 0.27032 D47 -1.44954 -0.00045 0.00000 -0.02272 -0.02230 -1.47184 D48 -1.36569 -0.00049 0.00000 -0.01197 -0.01175 -1.37744 D49 0.22692 -0.00099 0.00000 -0.02134 -0.02127 0.20565 D50 -3.00752 -0.00011 0.00000 -0.00734 -0.00711 -3.01463 D51 1.58900 -0.00013 0.00000 -0.01483 -0.01460 1.57440 D52 1.67285 -0.00017 0.00000 -0.00408 -0.00406 1.66880 D53 -3.01772 -0.00068 0.00000 -0.01345 -0.01358 -3.03130 D54 0.03102 0.00020 0.00000 0.00055 0.00059 0.03161 D55 1.43799 0.00006 0.00000 0.02515 0.02491 1.46290 D56 -0.11537 0.00076 0.00000 0.01901 0.01892 -0.09645 D57 3.03837 0.00023 0.00000 0.01409 0.01399 3.05236 D58 -1.62924 -0.00023 0.00000 0.01502 0.01489 -1.61435 D59 3.10059 0.00047 0.00000 0.00888 0.00890 3.10949 D60 -0.02886 -0.00006 0.00000 0.00396 0.00397 -0.02489 D61 -2.03602 0.00065 0.00000 -0.00637 -0.00625 -2.04227 D62 0.09067 0.00047 0.00000 -0.01690 -0.01707 0.07361 D63 2.11644 0.00047 0.00000 -0.01167 -0.01176 2.10467 D64 -0.39472 -0.00044 0.00000 -0.04483 -0.04469 -0.43940 D65 1.73198 -0.00062 0.00000 -0.05535 -0.05550 1.67647 D66 -2.52545 -0.00062 0.00000 -0.05013 -0.05020 -2.57564 D67 2.73549 0.00006 0.00000 -0.04021 -0.04006 2.69543 D68 -1.42101 -0.00012 0.00000 -0.05074 -0.05087 -1.47188 D69 0.60476 -0.00012 0.00000 -0.04552 -0.04557 0.55919 D70 0.77367 -0.00049 0.00000 0.03779 0.03754 0.81122 D71 2.98920 -0.00076 0.00000 0.03831 0.03794 3.02713 D72 -1.26750 -0.00071 0.00000 0.03944 0.03925 -1.22825 D73 -1.34171 -0.00025 0.00000 0.04734 0.04720 -1.29451 D74 0.87381 -0.00051 0.00000 0.04787 0.04759 0.92141 D75 2.90030 -0.00047 0.00000 0.04900 0.04891 2.94921 D76 2.91234 -0.00032 0.00000 0.04316 0.04302 2.95536 D77 -1.15532 -0.00058 0.00000 0.04368 0.04341 -1.11191 D78 0.87117 -0.00054 0.00000 0.04481 0.04472 0.91589 D79 -0.11526 -0.00065 0.00000 0.02414 0.02383 -0.09143 D80 2.01555 -0.00066 0.00000 0.01229 0.01156 2.02711 D81 -2.19449 -0.00062 0.00000 0.01772 0.01722 -2.17727 D82 0.83243 0.00048 0.00000 -0.03302 -0.03342 0.79900 D83 1.11596 0.00033 0.00000 -0.04647 -0.04679 1.06917 D84 -0.72951 0.00134 0.00000 -0.00592 -0.00588 -0.73539 D85 2.49923 0.00051 0.00000 -0.01904 -0.01916 2.48007 D86 -1.38587 0.00069 0.00000 -0.03294 -0.03320 -1.41907 D87 -1.10234 0.00054 0.00000 -0.04639 -0.04657 -1.14891 D88 -2.94781 0.00155 0.00000 -0.00584 -0.00565 -2.95346 D89 0.28093 0.00072 0.00000 -0.01896 -0.01894 0.26199 D90 2.88491 0.00059 0.00000 -0.03549 -0.03582 2.84910 D91 -3.11473 0.00043 0.00000 -0.04893 -0.04919 3.11926 D92 1.32298 0.00144 0.00000 -0.00839 -0.00827 1.31471 D93 -1.73147 0.00061 0.00000 -0.02150 -0.02156 -1.75302 D94 -1.20625 -0.00025 0.00000 0.02472 0.02476 -1.18149 D95 0.99851 -0.00025 0.00000 0.01928 0.01892 1.01743 D96 3.02526 -0.00017 0.00000 0.02317 0.02289 3.04815 Item Value Threshold Converged? Maximum Force 0.003993 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.140000 0.001800 NO RMS Displacement 0.035127 0.001200 NO Predicted change in Energy=-6.668758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.914625 0.251827 0.086220 2 6 0 0.981137 0.373877 -1.130174 3 6 0 1.176858 -0.923833 -0.826789 4 1 0 2.888449 0.500065 1.154963 5 1 0 0.255812 0.922538 -1.692085 6 1 0 0.669149 -1.845974 -1.022682 7 1 0 3.897536 0.285417 -0.399679 8 8 0 2.359208 -1.085344 -0.087781 9 8 0 2.021602 1.164664 -0.620026 10 6 0 -0.714038 0.502596 1.466199 11 6 0 -1.126656 -0.905844 1.418215 12 6 0 -1.754989 -1.389081 0.333064 13 6 0 -2.164565 -0.491533 -0.805261 14 6 0 -2.354080 0.951974 -0.308543 15 6 0 -1.201249 1.369408 0.562782 16 1 0 0.047625 0.772335 2.192124 17 1 0 -0.850039 -1.533933 2.261431 18 1 0 -2.004483 -2.439791 0.222388 19 1 0 -1.386018 -0.524990 -1.593570 20 1 0 -2.541433 1.662899 -1.128702 21 1 0 -0.854041 2.392062 0.469380 22 1 0 -3.271260 0.980661 0.327105 23 1 0 -3.094132 -0.855970 -1.280891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287551 0.000000 3 C 2.288143 1.346996 0.000000 4 H 1.097505 2.979197 2.980666 0.000000 5 H 3.268258 1.069050 2.237442 3.900633 0.000000 6 H 3.266894 2.244243 1.070741 3.895039 2.878125 7 H 1.096968 3.007796 3.007790 1.865809 3.916425 8 O 1.458353 2.261634 1.403627 2.082794 3.321092 9 O 1.459296 1.402913 2.262336 2.084155 2.079892 10 C 3.890298 3.103440 3.296661 3.615907 3.330422 11 C 4.409803 3.546091 3.216604 4.262270 3.863698 12 C 4.955685 3.568679 3.187074 5.079951 3.672619 13 C 5.210134 3.278710 3.369340 5.509872 2.940115 14 C 5.329663 3.483238 4.031718 5.461701 2.954081 15 C 4.291448 2.935982 3.584027 4.222803 2.721607 16 H 3.595198 3.473886 3.642250 3.036464 3.892683 17 H 4.700338 4.300690 3.744013 4.397466 4.784082 18 H 5.609008 4.319730 3.676932 5.783876 4.481003 19 H 4.681951 2.574124 2.704692 5.184229 2.191038 20 H 5.765044 3.751010 4.539605 6.004242 2.947900 21 H 4.350893 3.162203 4.098751 4.249224 2.839578 22 H 6.233330 4.535937 4.974366 6.233645 4.064572 23 H 6.261100 4.259466 4.295599 6.600264 3.815010 6 7 8 9 10 6 H 0.000000 7 H 3.918347 0.000000 8 O 2.075788 2.083919 0.000000 9 O 3.324936 2.083448 2.336622 0.000000 10 C 3.691005 4.979485 3.792261 3.503483 0.000000 11 C 3.172812 5.474152 3.801511 4.284035 1.468421 12 C 2.814827 5.940698 4.146804 4.657536 2.438445 13 C 3.148288 6.125130 4.618648 4.505696 2.872604 14 C 4.180721 6.287711 5.139502 4.391908 2.457924 15 C 4.043608 5.300847 4.373316 3.439146 1.343465 16 H 4.192471 4.666513 3.740636 3.458135 1.086212 17 H 3.631901 5.738554 4.002411 4.881756 2.190512 18 H 3.008509 6.530509 4.579577 5.469106 3.445280 19 H 2.508908 5.477050 4.075305 3.926142 3.296919 20 H 4.757233 6.624896 5.714248 4.618255 3.379228 21 H 4.744187 5.269791 4.767363 3.310987 2.140872 22 H 5.033748 7.239006 6.011878 5.380084 2.839977 23 H 3.899880 7.138818 5.587042 5.539896 3.880342 11 12 13 14 15 11 C 0.000000 12 C 1.343828 0.000000 13 C 2.488525 1.506363 0.000000 14 C 2.817757 2.500222 1.538297 0.000000 15 C 2.431893 2.822881 2.502523 1.504154 0.000000 16 H 2.189556 3.373016 3.933887 3.471858 2.137975 17 H 1.087210 2.135068 3.495595 3.879001 3.382033 18 H 2.133911 1.085581 2.208483 3.450822 3.907818 19 H 3.046829 2.143528 1.108461 2.184001 2.876236 20 H 3.884176 3.474167 2.210932 1.101443 2.177923 21 H 3.442499 3.889388 3.414280 2.220166 1.084020 22 H 3.057573 2.813324 2.162032 1.116284 2.119342 23 H 3.340453 2.163877 1.105953 2.182155 3.454626 16 17 18 19 20 16 H 0.000000 17 H 2.475777 0.000000 18 H 4.290543 2.512174 0.000000 19 H 4.250866 4.020730 2.710472 0.000000 20 H 4.303976 4.957172 4.352680 2.517528 0.000000 21 H 2.530685 4.315658 4.973060 3.612195 2.435741 22 H 3.812701 3.990879 3.648997 3.083848 1.765636 23 H 4.958210 4.247780 2.440424 1.767759 2.583281 21 22 23 21 H 0.000000 22 H 2.802720 0.000000 23 H 4.316384 2.447497 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.848626 0.162795 0.442196 2 6 0 1.058313 0.524098 -0.935168 3 6 0 1.207074 -0.809761 -0.820754 4 1 0 2.710346 0.242777 1.528013 5 1 0 0.403168 1.172623 -1.476526 6 1 0 0.713966 -1.676335 -1.211111 7 1 0 3.878329 0.244938 0.073004 8 8 0 2.301504 -1.115744 0.003119 9 8 0 2.045977 1.197860 -0.201186 10 6 0 -0.904515 0.293863 1.457662 11 6 0 -1.323933 -1.078453 1.146057 12 6 0 -1.836977 -1.370351 -0.061193 13 6 0 -2.112749 -0.296331 -1.080781 14 6 0 -2.339789 1.057168 -0.385906 15 6 0 -1.283014 1.303163 0.655819 16 1 0 -0.222515 0.427091 2.292517 17 1 0 -1.145900 -1.837003 1.904300 18 1 0 -2.083841 -2.384060 -0.361095 19 1 0 -1.254420 -0.227969 -1.778838 20 1 0 -2.430710 1.891541 -1.099160 21 1 0 -0.917373 2.318210 0.761108 22 1 0 -3.319593 1.011517 0.146999 23 1 0 -2.989522 -0.557404 -1.702266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9630132 0.7722444 0.7234725 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 363.7925697638 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003522 0.000989 -0.001132 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.523161390527E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9986 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 -0.000163980 0.000066356 0.000236046 2 6 0.004273063 -0.003262099 -0.004180979 3 6 0.002159754 0.000242245 -0.002891781 4 1 0.000083864 0.000069912 -0.000019224 5 1 0.000553507 0.001945416 0.001719907 6 1 0.001039634 0.000798267 0.001887241 7 1 -0.000062042 -0.000063834 -0.000101680 8 8 -0.000233305 0.000310407 0.000213812 9 8 -0.000077930 -0.000191264 0.000354678 10 6 0.002349236 -0.001701937 -0.001547266 11 6 0.001338467 0.000074497 0.000095473 12 6 -0.003104687 -0.000912338 0.000994388 13 6 -0.000516804 0.000029520 0.000012501 14 6 -0.000922638 0.000006054 0.001055207 15 6 -0.005333607 0.002879587 0.004807230 16 1 0.000065611 -0.000094374 -0.000121591 17 1 0.000032771 0.000085405 -0.000075727 18 1 -0.000336417 -0.000078087 0.000201262 19 1 -0.001272764 -0.000790659 -0.001195552 20 1 0.001855652 -0.001683539 -0.001817070 21 1 -0.000661667 0.000587974 0.000865590 22 1 -0.000729983 0.001658503 -0.001077332 23 1 -0.000335736 0.000023987 0.000584866 ------------------------------------------------------------------- Cartesian Forces: Max 0.005333607 RMS 0.001607607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003550563 RMS 0.000557427 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00091 0.00206 0.00407 0.00452 0.00514 Eigenvalues --- 0.00555 0.00827 0.00886 0.00956 0.01136 Eigenvalues --- 0.01195 0.01407 0.01487 0.01629 0.01734 Eigenvalues --- 0.02099 0.02262 0.02286 0.02585 0.02908 Eigenvalues --- 0.02951 0.03108 0.03667 0.04658 0.04784 Eigenvalues --- 0.04884 0.05262 0.05531 0.05686 0.05970 Eigenvalues --- 0.06267 0.07261 0.07886 0.08589 0.08903 Eigenvalues --- 0.10102 0.10228 0.10773 0.13175 0.19653 Eigenvalues --- 0.20254 0.21486 0.22729 0.23002 0.23566 Eigenvalues --- 0.23993 0.24961 0.25144 0.26238 0.26502 Eigenvalues --- 0.26614 0.27632 0.28463 0.29010 0.29386 Eigenvalues --- 0.31526 0.32459 0.33358 0.38536 0.42067 Eigenvalues --- 0.56328 0.57490 0.66560 Eigenvectors required to have negative eigenvalues: R12 R14 D33 D13 D41 1 -0.39164 -0.38068 0.21256 -0.16261 0.15684 D91 D87 D26 D75 D36 1 0.14678 0.14377 -0.13946 -0.13791 0.13619 RFO step: Lambda0=2.005557884D-03 Lambda=-4.70692865D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.256 Iteration 1 RMS(Cart)= 0.03275637 RMS(Int)= 0.00057068 Iteration 2 RMS(Cart)= 0.00071873 RMS(Int)= 0.00021919 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00021919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07398 0.00000 0.00000 -0.00005 -0.00005 2.07393 R2 2.07297 -0.00001 0.00000 0.00007 0.00007 2.07304 R3 2.75589 -0.00019 0.00000 -0.00019 -0.00014 2.75574 R4 2.75767 -0.00028 0.00000 0.00007 0.00013 2.75780 R5 2.54545 -0.00082 0.00000 -0.00074 -0.00051 2.54494 R6 2.02021 0.00011 0.00000 -0.00011 0.00008 2.02029 R7 2.65112 0.00002 0.00000 -0.00049 -0.00050 2.65062 R8 5.54820 0.00355 0.00000 0.10500 0.10489 5.65309 R9 2.02341 0.00029 0.00000 -0.00072 -0.00061 2.02280 R10 2.65247 -0.00003 0.00000 0.00047 0.00043 2.65290 R11 5.14309 0.00134 0.00000 0.07010 0.06992 5.21301 R12 5.57072 0.00043 0.00000 0.15477 0.15496 5.72569 R13 5.31925 0.00207 0.00000 0.07609 0.07641 5.39566 R14 4.74115 0.00084 0.00000 0.18154 0.18115 4.92229 R15 2.77491 0.00008 0.00000 0.00108 0.00107 2.77598 R16 2.53878 0.00100 0.00000 -0.00020 -0.00017 2.53861 R17 2.05264 -0.00006 0.00000 0.00004 0.00004 2.05268 R18 2.53947 0.00065 0.00000 -0.00022 -0.00023 2.53924 R19 2.05453 -0.00010 0.00000 -0.00031 -0.00031 2.05422 R20 2.84661 0.00072 0.00000 0.00036 0.00032 2.84693 R21 2.05145 0.00013 0.00000 -0.00074 -0.00074 2.05071 R22 2.90696 0.00089 0.00000 0.00031 0.00019 2.90715 R23 2.09469 0.00043 0.00000 0.00003 0.00001 2.09469 R24 2.08995 0.00002 0.00000 -0.00133 -0.00133 2.08862 R25 2.84244 0.00090 0.00000 0.00085 0.00074 2.84318 R26 2.08142 -0.00002 0.00000 -0.00055 -0.00047 2.08096 R27 2.10947 0.00003 0.00000 -0.00021 -0.00021 2.10926 R28 2.04850 0.00027 0.00000 -0.00041 -0.00041 2.04809 A1 2.03285 0.00002 0.00000 -0.00008 -0.00008 2.03276 A2 1.89072 0.00010 0.00000 0.00030 0.00028 1.89100 A3 1.89146 0.00002 0.00000 -0.00019 -0.00019 1.89127 A4 1.89281 0.00002 0.00000 -0.00007 -0.00007 1.89275 A5 1.89104 0.00005 0.00000 0.00026 0.00023 1.89128 A6 1.85745 -0.00023 0.00000 -0.00024 -0.00018 1.85727 A7 2.36230 0.00011 0.00000 -0.00008 -0.00029 2.36201 A8 1.93198 0.00001 0.00000 0.00055 0.00048 1.93246 A9 1.88053 0.00005 0.00000 0.00176 0.00169 1.88222 A10 1.98781 -0.00008 0.00000 -0.00013 0.00013 1.98794 A11 1.72184 0.00023 0.00000 0.00702 0.00717 1.72902 A12 2.37403 -0.00003 0.00000 0.00259 0.00225 2.37628 A13 1.93033 0.00002 0.00000 -0.00044 -0.00038 1.92994 A14 1.97865 0.00003 0.00000 -0.00205 -0.00179 1.97687 A15 2.30803 0.00102 0.00000 0.01562 0.01511 2.32315 A16 0.78472 -0.00003 0.00000 -0.01832 -0.01807 0.76666 A17 1.75224 0.00098 0.00000 0.01394 0.01292 1.76515 A18 1.54739 0.00086 0.00000 -0.02904 -0.02884 1.51855 A19 0.82123 -0.00015 0.00000 -0.02018 -0.01984 0.80139 A20 1.85264 0.00010 0.00000 0.00024 0.00018 1.85282 A21 1.85172 0.00011 0.00000 0.00003 0.00003 1.85175 A22 2.08860 0.00020 0.00000 0.00110 0.00092 2.08952 A23 2.04548 -0.00011 0.00000 -0.00061 -0.00055 2.04493 A24 2.14537 -0.00007 0.00000 0.00015 0.00023 2.14560 A25 2.09749 0.00031 0.00000 -0.00116 -0.00151 2.09598 A26 2.04572 -0.00019 0.00000 0.00007 0.00023 2.04595 A27 2.13827 -0.00011 0.00000 0.00158 0.00174 2.14002 A28 1.61544 -0.00074 0.00000 -0.04731 -0.04711 1.56833 A29 1.53769 -0.00013 0.00000 0.03477 0.03446 1.57215 A30 1.56252 0.00055 0.00000 0.01247 0.01251 1.57503 A31 2.12126 -0.00018 0.00000 -0.00494 -0.00476 2.11650 A32 2.13866 0.00001 0.00000 0.00217 0.00224 2.14090 A33 2.02324 0.00018 0.00000 0.00279 0.00254 2.02578 A34 1.92688 0.00016 0.00000 -0.00417 -0.00443 1.92246 A35 1.90547 -0.00025 0.00000 -0.00214 -0.00203 1.90344 A36 1.93604 0.00006 0.00000 0.00385 0.00394 1.93998 A37 1.92249 -0.00008 0.00000 -0.00396 -0.00411 1.91838 A38 1.92254 0.00002 0.00000 0.00387 0.00411 1.92665 A39 1.84892 0.00007 0.00000 0.00273 0.00266 1.85158 A40 1.93162 0.00025 0.00000 -0.00594 -0.00620 1.92542 A41 1.96730 -0.00020 0.00000 0.00163 0.00163 1.96892 A42 1.88516 -0.00002 0.00000 0.00085 0.00103 1.88619 A43 1.96339 -0.00026 0.00000 0.00199 0.00207 1.96546 A44 1.86788 0.00010 0.00000 0.00215 0.00215 1.87004 A45 1.84177 0.00015 0.00000 -0.00033 -0.00031 1.84146 A46 1.47003 -0.00062 0.00000 -0.03343 -0.03363 1.43640 A47 1.71285 -0.00016 0.00000 0.01347 0.01321 1.72606 A48 1.60292 0.00016 0.00000 0.01053 0.01084 1.61376 A49 1.83075 -0.00084 0.00000 -0.04372 -0.04395 1.78681 A50 1.45536 0.00005 0.00000 0.01058 0.01047 1.46583 A51 1.48272 0.00019 0.00000 0.02373 0.02391 1.50662 A52 2.08108 -0.00008 0.00000 -0.00106 -0.00084 2.08024 A53 2.15372 0.00008 0.00000 0.00074 0.00082 2.15454 A54 2.04585 0.00005 0.00000 0.00113 0.00077 2.04662 A55 2.01464 0.00047 0.00000 -0.01109 -0.01135 2.00328 A56 1.38859 0.00061 0.00000 -0.02720 -0.02749 1.36110 D1 1.99960 0.00004 0.00000 0.00240 0.00239 2.00199 D2 -2.06228 0.00014 0.00000 0.00245 0.00243 -2.05985 D3 -0.03107 0.00009 0.00000 0.00259 0.00257 -0.02850 D4 -1.99647 -0.00013 0.00000 -0.00372 -0.00374 -2.00021 D5 2.06610 -0.00019 0.00000 -0.00366 -0.00367 2.06243 D6 0.03370 -0.00012 0.00000 -0.00358 -0.00361 0.03009 D7 -0.02772 0.00019 0.00000 0.00105 0.00099 -0.02672 D8 3.09126 0.00097 0.00000 0.00685 0.00685 3.09812 D9 -3.11427 -0.00084 0.00000 -0.00755 -0.00771 -3.12198 D10 0.00471 -0.00006 0.00000 -0.00176 -0.00185 0.00286 D11 1.30412 -0.00114 0.00000 -0.01680 -0.01709 1.28703 D12 -1.86009 -0.00036 0.00000 -0.01100 -0.01123 -1.87131 D13 1.29545 -0.00150 0.00000 0.02467 0.02429 1.31975 D14 -1.90246 -0.00044 0.00000 0.03349 0.03320 -1.86925 D15 -0.02439 0.00011 0.00000 0.00334 0.00342 -0.02097 D16 -3.12368 -0.00069 0.00000 -0.00327 -0.00326 -3.12694 D17 1.94387 0.00028 0.00000 0.00881 0.00888 1.95275 D18 0.57523 -0.00002 0.00000 -0.03246 -0.03253 0.54269 D19 -1.49788 0.00012 0.00000 -0.02729 -0.02742 -1.52530 D20 2.72876 0.00006 0.00000 -0.03183 -0.03187 2.69689 D21 -1.43345 -0.00015 0.00000 -0.03660 -0.03668 -1.47013 D22 2.77662 0.00000 0.00000 -0.03143 -0.03156 2.74506 D23 0.72007 -0.00006 0.00000 -0.03597 -0.03601 0.68407 D24 -1.11134 0.00068 0.00000 0.05298 0.05320 -1.05814 D25 -0.31199 0.00056 0.00000 0.02099 0.02038 -0.29161 D26 2.05331 -0.00011 0.00000 0.04705 0.04721 2.10052 D27 2.85266 -0.00024 0.00000 0.01507 0.01440 2.86706 D28 0.01706 -0.00002 0.00000 -0.00060 -0.00053 0.01653 D29 3.14154 0.00057 0.00000 0.00385 0.00394 -3.13770 D30 2.53107 -0.00018 0.00000 0.00512 0.00509 2.53616 D31 0.46195 -0.00010 0.00000 0.00424 0.00396 0.46591 D32 -1.60095 -0.00011 0.00000 0.00905 0.00867 -1.59228 D33 -0.18054 0.00086 0.00000 -0.05626 -0.05660 -0.23713 D34 -0.66210 -0.00002 0.00000 -0.01194 -0.01185 -0.67395 D35 -0.79631 0.00008 0.00000 -0.05246 -0.05245 -0.84876 D36 1.32417 -0.00010 0.00000 -0.05575 -0.05643 1.26774 D37 -2.93519 0.00006 0.00000 -0.05434 -0.05447 -2.98966 D38 -2.16241 -0.00011 0.00000 0.01018 0.01079 -2.15162 D39 -0.04194 -0.00029 0.00000 0.00690 0.00681 -0.03513 D40 1.98189 -0.00013 0.00000 0.00830 0.00877 1.99066 D41 -1.77941 -0.00012 0.00000 -0.06406 -0.06440 -1.84380 D42 0.06309 0.00046 0.00000 -0.01064 -0.01049 0.05260 D43 0.24135 -0.00008 0.00000 0.01348 0.01345 0.25480 D44 -2.96125 0.00017 0.00000 0.02250 0.02238 -2.93887 D45 -2.81026 -0.00034 0.00000 0.00583 0.00596 -2.80430 D46 0.27032 -0.00009 0.00000 0.01486 0.01489 0.28521 D47 -1.47184 -0.00033 0.00000 -0.01768 -0.01731 -1.48915 D48 -1.37744 -0.00042 0.00000 -0.00820 -0.00802 -1.38546 D49 0.20565 -0.00086 0.00000 -0.02064 -0.02060 0.18505 D50 -3.01463 -0.00010 0.00000 -0.00812 -0.00794 -3.02257 D51 1.57440 -0.00007 0.00000 -0.00962 -0.00941 1.56499 D52 1.66880 -0.00015 0.00000 -0.00014 -0.00012 1.66868 D53 -3.03130 -0.00059 0.00000 -0.01258 -0.01270 -3.04400 D54 0.03161 0.00016 0.00000 -0.00006 -0.00004 0.03157 D55 1.46290 0.00005 0.00000 0.02865 0.02849 1.49139 D56 -0.09645 0.00066 0.00000 0.01704 0.01695 -0.07950 D57 3.05236 0.00022 0.00000 0.01335 0.01327 3.06563 D58 -1.61435 -0.00022 0.00000 0.01920 0.01913 -1.59523 D59 3.10949 0.00040 0.00000 0.00758 0.00758 3.11708 D60 -0.02489 -0.00004 0.00000 0.00390 0.00390 -0.02099 D61 -2.04227 0.00065 0.00000 -0.00181 -0.00169 -2.04396 D62 0.07361 0.00050 0.00000 -0.01074 -0.01084 0.06276 D63 2.10467 0.00047 0.00000 -0.00648 -0.00654 2.09813 D64 -0.43940 -0.00030 0.00000 -0.03595 -0.03583 -0.47523 D65 1.67647 -0.00045 0.00000 -0.04487 -0.04498 1.63149 D66 -2.57564 -0.00048 0.00000 -0.04062 -0.04068 -2.61632 D67 2.69543 0.00011 0.00000 -0.03249 -0.03238 2.66305 D68 -1.47188 -0.00004 0.00000 -0.04142 -0.04153 -1.51341 D69 0.55919 -0.00006 0.00000 -0.03716 -0.03723 0.52196 D70 0.81122 -0.00053 0.00000 0.02695 0.02674 0.83795 D71 3.02713 -0.00083 0.00000 0.02609 0.02578 3.05292 D72 -1.22825 -0.00078 0.00000 0.02715 0.02698 -1.20127 D73 -1.29451 -0.00028 0.00000 0.03489 0.03473 -1.25978 D74 0.92141 -0.00058 0.00000 0.03404 0.03378 0.95519 D75 2.94921 -0.00053 0.00000 0.03510 0.03498 2.98418 D76 2.95536 -0.00033 0.00000 0.03162 0.03150 2.98686 D77 -1.11191 -0.00063 0.00000 0.03076 0.03054 -1.08136 D78 0.91589 -0.00058 0.00000 0.03182 0.03174 0.94764 D79 -0.09143 -0.00066 0.00000 0.01593 0.01564 -0.07580 D80 2.02711 -0.00066 0.00000 0.00689 0.00631 2.03342 D81 -2.17727 -0.00064 0.00000 0.01098 0.01055 -2.16671 D82 0.79900 0.00041 0.00000 -0.03031 -0.03066 0.76834 D83 1.06917 0.00029 0.00000 -0.04345 -0.04372 1.02545 D84 -0.73539 0.00123 0.00000 0.00087 0.00089 -0.73449 D85 2.48007 0.00052 0.00000 -0.01087 -0.01100 2.46907 D86 -1.41907 0.00068 0.00000 -0.02927 -0.02948 -1.44855 D87 -1.14891 0.00055 0.00000 -0.04242 -0.04254 -1.19144 D88 -2.95346 0.00149 0.00000 0.00191 0.00208 -2.95138 D89 0.26199 0.00078 0.00000 -0.00983 -0.00981 0.25218 D90 2.84910 0.00058 0.00000 -0.03124 -0.03153 2.81757 D91 3.11926 0.00045 0.00000 -0.04439 -0.04459 3.07467 D92 1.31471 0.00139 0.00000 -0.00006 0.00003 1.31474 D93 -1.75302 0.00068 0.00000 -0.01181 -0.01186 -1.76489 D94 -1.18149 -0.00025 0.00000 0.02311 0.02306 -1.15843 D95 1.01743 -0.00028 0.00000 0.01800 0.01767 1.03510 D96 3.04815 -0.00020 0.00000 0.02141 0.02114 3.06928 Item Value Threshold Converged? Maximum Force 0.003551 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.136836 0.001800 NO RMS Displacement 0.032851 0.001200 NO Predicted change in Energy=-5.602310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.955841 0.269685 0.069056 2 6 0 1.006759 0.338717 -1.126196 3 6 0 1.219334 -0.948021 -0.790361 4 1 0 2.942117 0.546405 1.130986 5 1 0 0.266320 0.865090 -1.689788 6 1 0 0.718500 -1.880431 -0.950272 7 1 0 3.931469 0.300136 -0.431582 8 8 0 2.412117 -1.077134 -0.061381 9 8 0 2.043196 1.154104 -0.648318 10 6 0 -0.724205 0.492051 1.453915 11 6 0 -1.146365 -0.913962 1.400754 12 6 0 -1.790408 -1.383552 0.318977 13 6 0 -2.184923 -0.471463 -0.813319 14 6 0 -2.387648 0.962022 -0.293036 15 6 0 -1.227799 1.372404 0.572988 16 1 0 0.051786 0.750181 2.168835 17 1 0 -0.871211 -1.547875 2.239868 18 1 0 -2.059963 -2.428598 0.205587 19 1 0 -1.387563 -0.484476 -1.583215 20 1 0 -2.590386 1.684154 -1.099297 21 1 0 -0.881885 2.395933 0.487189 22 1 0 -3.298851 0.970776 0.351532 23 1 0 -3.101214 -0.832118 -1.315233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287425 0.000000 3 C 2.288420 1.346725 0.000000 4 H 1.097477 2.980539 2.982091 0.000000 5 H 3.268267 1.069091 2.237091 3.901053 0.000000 6 H 3.266149 2.244696 1.070418 3.894309 2.879103 7 H 1.097003 3.006311 3.007042 1.865766 3.916067 8 O 1.458277 2.261303 1.403856 2.082911 3.320901 9 O 1.459364 1.402650 2.262268 2.084053 2.079779 10 C 3.938277 3.110743 3.299686 3.680917 3.317102 11 C 4.472420 3.548327 3.224698 4.349843 3.835642 12 C 5.032151 3.588716 3.237108 5.175025 3.649884 13 C 5.268334 3.307736 3.437528 5.576998 2.926288 14 C 5.400307 3.550305 4.111680 5.532356 3.000642 15 C 4.355776 2.991486 3.637520 4.287404 2.758607 16 H 3.615727 3.455214 3.606092 3.077769 3.866290 17 H 4.760492 4.291432 3.729945 4.489666 4.749587 18 H 5.697163 4.340100 3.733338 5.893031 4.455605 19 H 4.707857 2.572798 2.763947 5.213034 2.137290 20 H 5.841781 3.840622 4.640878 6.072661 3.029903 21 H 4.407257 3.225233 4.150818 4.296303 2.898462 22 H 6.300198 4.595809 5.039811 6.303754 4.109574 23 H 6.310162 4.275749 4.353855 6.663794 3.789602 6 7 8 9 10 6 H 0.000000 7 H 3.917536 0.000000 8 O 2.074549 2.083832 0.000000 9 O 3.324816 2.083701 2.336454 0.000000 10 C 3.672899 5.026652 3.820337 3.537825 0.000000 11 C 3.152634 5.533163 3.850618 4.318436 1.468986 12 C 2.855259 6.011491 4.230813 4.698072 2.437778 13 C 3.230141 6.176677 4.697342 4.532845 2.863985 14 C 4.261414 6.355197 5.220111 4.449213 2.457591 15 C 4.085258 5.364417 4.433018 3.498379 1.343377 16 H 4.134423 4.692190 3.726138 3.473502 1.086233 17 H 3.579772 5.798063 4.037027 4.912848 2.191035 18 H 3.058816 6.614321 4.679447 5.513694 3.445688 19 H 2.604766 5.498543 4.135793 3.915237 3.258498 20 H 4.865922 6.700443 5.807496 4.685554 3.379738 21 H 4.786942 5.329623 4.818046 3.374554 2.141072 22 H 5.095408 7.303462 6.081084 5.437902 2.841343 23 H 3.977734 7.177846 5.659416 5.554710 3.882239 11 12 13 14 15 11 C 0.000000 12 C 1.343706 0.000000 13 C 2.485262 1.506533 0.000000 14 C 2.815852 2.496592 1.538399 0.000000 15 C 2.432961 2.824242 2.497554 1.504546 0.000000 16 H 2.189723 3.371716 3.922821 3.472250 2.138043 17 H 1.087045 2.135825 3.493773 3.874889 3.381372 18 H 2.134761 1.085190 2.210014 3.442718 3.908337 19 H 3.024352 2.142186 1.108464 2.181075 2.850042 20 H 3.884026 3.473080 2.211983 1.101196 2.179533 21 H 3.443829 3.890786 3.407519 2.220849 1.083803 22 H 3.047343 2.796304 2.162814 1.116170 2.121227 23 H 3.347345 2.166318 1.105251 2.184720 3.454703 16 17 18 19 20 16 H 0.000000 17 H 2.477505 0.000000 18 H 4.291674 2.515373 0.000000 19 H 4.204044 4.001675 2.726087 0.000000 20 H 4.305120 4.954957 4.347275 2.526641 0.000000 21 H 2.531437 4.315741 4.974260 3.583160 2.437732 22 H 3.818118 3.975280 3.621033 3.084482 1.765145 23 H 4.958206 4.257225 2.438410 1.768974 2.576664 21 22 23 21 H 0.000000 22 H 2.809128 0.000000 23 H 4.312129 2.463248 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.886991 0.194339 0.431223 2 6 0 1.075963 0.498613 -0.932562 3 6 0 1.244090 -0.829835 -0.788945 4 1 0 2.762480 0.297701 1.516705 5 1 0 0.402552 1.125303 -1.477294 6 1 0 0.757472 -1.712857 -1.148486 7 1 0 3.910334 0.282136 0.045898 8 8 0 2.352133 -1.101368 0.029177 9 8 0 2.060774 1.202938 -0.224395 10 6 0 -0.917678 0.276581 1.445005 11 6 0 -1.340197 -1.092707 1.121822 12 6 0 -1.868787 -1.368110 -0.082459 13 6 0 -2.135673 -0.277673 -1.087128 14 6 0 -2.383838 1.058288 -0.365813 15 6 0 -1.319850 1.297959 0.670596 16 1 0 -0.220277 0.399017 2.268742 17 1 0 -1.159278 -1.858946 1.871364 18 1 0 -2.131032 -2.375046 -0.390591 19 1 0 -1.261322 -0.185560 -1.762198 20 1 0 -2.495706 1.904661 -1.061350 21 1 0 -0.960701 2.313800 0.787678 22 1 0 -3.358137 0.984654 0.173776 23 1 0 -2.995761 -0.532165 -1.732931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9784047 0.7541966 0.7059634 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 362.6979468135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000844 0.000603 -0.001897 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.528977466068E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9986 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 -0.000142608 0.000072322 0.000206372 2 6 0.003604394 -0.003144887 -0.003669702 3 6 0.001926280 0.000113159 -0.002367726 4 1 0.000085475 0.000065624 -0.000017855 5 1 0.000485585 0.001981389 0.001593186 6 1 0.000806836 0.000825545 0.001570551 7 1 -0.000062047 -0.000055936 -0.000097193 8 8 -0.000231089 0.000325870 0.000189263 9 8 0.000013545 -0.000168976 0.000307219 10 6 0.002199221 -0.001610719 -0.001252575 11 6 0.001191448 0.000282730 0.000229516 12 6 -0.002587270 -0.000936913 0.000693149 13 6 -0.000555437 0.000197768 0.000087168 14 6 -0.001019952 -0.000063454 0.001368908 15 6 -0.004590590 0.002436502 0.004007737 16 1 0.000031092 -0.000062183 -0.000075960 17 1 0.000047218 0.000068670 -0.000076774 18 1 -0.000232695 -0.000139307 0.000139904 19 1 -0.001043734 -0.000967467 -0.001491306 20 1 0.001992852 -0.001610552 -0.001880952 21 1 -0.000728674 0.000629695 0.000959152 22 1 -0.000760798 0.001692337 -0.001045858 23 1 -0.000429053 0.000068786 0.000623775 ------------------------------------------------------------------- Cartesian Forces: Max 0.004590590 RMS 0.001439471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003152826 RMS 0.000512445 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00065 0.00203 0.00399 0.00455 0.00514 Eigenvalues --- 0.00553 0.00824 0.00885 0.00950 0.01129 Eigenvalues --- 0.01185 0.01401 0.01482 0.01627 0.01732 Eigenvalues --- 0.02096 0.02259 0.02281 0.02572 0.02899 Eigenvalues --- 0.02923 0.03092 0.03651 0.04607 0.04762 Eigenvalues --- 0.04850 0.05242 0.05516 0.05685 0.05928 Eigenvalues --- 0.06177 0.07260 0.07799 0.08588 0.08902 Eigenvalues --- 0.10030 0.10215 0.10735 0.13149 0.19484 Eigenvalues --- 0.20112 0.21382 0.22658 0.22962 0.23505 Eigenvalues --- 0.23987 0.24932 0.25140 0.26229 0.26495 Eigenvalues --- 0.26587 0.27622 0.28453 0.28923 0.29319 Eigenvalues --- 0.31458 0.32442 0.33293 0.38501 0.42050 Eigenvalues --- 0.56229 0.57338 0.66465 Eigenvectors required to have negative eigenvalues: R14 R12 D33 D13 D41 1 -0.45536 -0.34611 0.22839 -0.16961 0.15600 D36 D26 D35 D37 D91 1 0.15312 -0.15126 0.14895 0.14545 0.14119 RFO step: Lambda0=1.647092101D-03 Lambda=-4.17667858D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.259 Iteration 1 RMS(Cart)= 0.03248018 RMS(Int)= 0.00061368 Iteration 2 RMS(Cart)= 0.00079184 RMS(Int)= 0.00022237 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00022237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07393 0.00000 0.00000 -0.00005 -0.00005 2.07388 R2 2.07304 -0.00001 0.00000 0.00005 0.00005 2.07309 R3 2.75574 -0.00017 0.00000 -0.00007 -0.00002 2.75572 R4 2.75780 -0.00028 0.00000 0.00009 0.00015 2.75794 R5 2.54494 -0.00074 0.00000 0.00071 0.00096 2.54590 R6 2.02029 0.00008 0.00000 0.00138 0.00163 2.02191 R7 2.65062 0.00007 0.00000 -0.00040 -0.00040 2.65022 R8 5.65309 0.00315 0.00000 0.10920 0.10905 5.76214 R9 2.02280 0.00029 0.00000 -0.00032 -0.00020 2.02260 R10 2.65290 -0.00003 0.00000 0.00013 0.00010 2.65300 R11 5.21301 0.00117 0.00000 0.07273 0.07245 5.28546 R12 5.72569 0.00026 0.00000 0.12379 0.12407 5.84975 R13 5.39566 0.00177 0.00000 0.06851 0.06887 5.46452 R14 4.92229 0.00067 0.00000 0.20276 0.20228 5.12458 R15 2.77598 -0.00001 0.00000 0.00033 0.00030 2.77628 R16 2.53861 0.00105 0.00000 -0.00067 -0.00061 2.53800 R17 2.05268 -0.00004 0.00000 0.00005 0.00005 2.05274 R18 2.53924 0.00080 0.00000 -0.00056 -0.00060 2.53864 R19 2.05422 -0.00009 0.00000 -0.00023 -0.00023 2.05399 R20 2.84693 0.00077 0.00000 0.00024 0.00024 2.84717 R21 2.05071 0.00018 0.00000 -0.00057 -0.00057 2.05014 R22 2.90715 0.00086 0.00000 -0.00052 -0.00061 2.90654 R23 2.09469 0.00062 0.00000 0.00072 0.00072 2.09541 R24 2.08862 0.00005 0.00000 -0.00095 -0.00095 2.08767 R25 2.84318 0.00087 0.00000 0.00138 0.00137 2.84455 R26 2.08096 0.00002 0.00000 -0.00014 -0.00013 2.08083 R27 2.10926 0.00003 0.00000 -0.00047 -0.00047 2.10878 R28 2.04809 0.00029 0.00000 -0.00013 -0.00013 2.04796 A1 2.03276 0.00001 0.00000 -0.00001 -0.00001 2.03275 A2 1.89100 0.00010 0.00000 -0.00001 -0.00004 1.89095 A3 1.89127 0.00002 0.00000 -0.00017 -0.00018 1.89109 A4 1.89275 0.00002 0.00000 0.00003 0.00004 1.89278 A5 1.89128 0.00004 0.00000 0.00018 0.00016 1.89143 A6 1.85727 -0.00022 0.00000 -0.00002 0.00005 1.85731 A7 2.36201 0.00013 0.00000 0.00056 0.00044 2.36245 A8 1.93246 0.00000 0.00000 -0.00002 -0.00010 1.93236 A9 1.88222 0.00009 0.00000 0.00256 0.00244 1.88466 A10 1.98794 -0.00011 0.00000 -0.00020 -0.00003 1.98791 A11 1.72902 0.00020 0.00000 0.00566 0.00590 1.73491 A12 2.37628 -0.00006 0.00000 0.00128 0.00092 2.37720 A13 1.92994 0.00000 0.00000 -0.00024 -0.00017 1.92977 A14 1.97687 0.00007 0.00000 -0.00095 -0.00068 1.97618 A15 2.32315 0.00096 0.00000 0.01868 0.01814 2.34128 A16 0.76666 0.00001 0.00000 -0.01510 -0.01485 0.75181 A17 1.76515 0.00084 0.00000 0.01108 0.00999 1.77514 A18 1.51855 0.00080 0.00000 -0.02822 -0.02807 1.49048 A19 0.80139 -0.00006 0.00000 -0.01958 -0.01936 0.78203 A20 1.85282 0.00012 0.00000 0.00016 0.00010 1.85292 A21 1.85175 0.00010 0.00000 0.00022 0.00023 1.85198 A22 2.08952 0.00012 0.00000 0.00099 0.00091 2.09043 A23 2.04493 -0.00006 0.00000 -0.00050 -0.00049 2.04445 A24 2.14560 -0.00004 0.00000 0.00010 0.00013 2.14572 A25 2.09598 0.00034 0.00000 -0.00087 -0.00119 2.09479 A26 2.04595 -0.00020 0.00000 -0.00023 -0.00008 2.04587 A27 2.14002 -0.00013 0.00000 0.00146 0.00161 2.14163 A28 1.56833 -0.00062 0.00000 -0.04697 -0.04679 1.52154 A29 1.57215 -0.00011 0.00000 0.04063 0.04035 1.61250 A30 1.57503 0.00046 0.00000 0.00645 0.00650 1.58152 A31 2.11650 -0.00018 0.00000 -0.00313 -0.00284 2.11365 A32 2.14090 0.00002 0.00000 0.00084 0.00079 2.14169 A33 2.02578 0.00015 0.00000 0.00229 0.00206 2.02784 A34 1.92246 0.00011 0.00000 -0.00272 -0.00295 1.91951 A35 1.90344 -0.00026 0.00000 -0.00081 -0.00064 1.90281 A36 1.93998 0.00011 0.00000 0.00228 0.00235 1.94233 A37 1.91838 0.00000 0.00000 -0.00490 -0.00506 1.91332 A38 1.92665 -0.00001 0.00000 0.00385 0.00408 1.93073 A39 1.85158 0.00005 0.00000 0.00233 0.00222 1.85380 A40 1.92542 0.00027 0.00000 -0.00293 -0.00302 1.92240 A41 1.96892 -0.00027 0.00000 -0.00245 -0.00262 1.96630 A42 1.88619 0.00002 0.00000 0.00251 0.00268 1.88887 A43 1.96546 -0.00023 0.00000 0.00111 0.00121 1.96667 A44 1.87004 0.00008 0.00000 0.00156 0.00149 1.87153 A45 1.84146 0.00015 0.00000 0.00072 0.00080 1.84226 A46 1.43640 -0.00055 0.00000 -0.03334 -0.03354 1.40287 A47 1.72606 -0.00017 0.00000 0.00726 0.00696 1.73302 A48 1.61376 0.00021 0.00000 0.01691 0.01725 1.63101 A49 1.78681 -0.00074 0.00000 -0.04410 -0.04431 1.74250 A50 1.46583 0.00004 0.00000 0.00372 0.00365 1.46948 A51 1.50662 0.00021 0.00000 0.03117 0.03133 1.53796 A52 2.08024 -0.00004 0.00000 0.00052 0.00061 2.08086 A53 2.15454 0.00003 0.00000 0.00009 0.00025 2.15479 A54 2.04662 0.00003 0.00000 0.00003 -0.00028 2.04634 A55 2.00328 0.00039 0.00000 -0.01969 -0.01984 1.98345 A56 1.36110 0.00059 0.00000 -0.02055 -0.02086 1.34024 D1 2.00199 0.00004 0.00000 0.00264 0.00263 2.00462 D2 -2.05985 0.00014 0.00000 0.00264 0.00261 -2.05724 D3 -0.02850 0.00008 0.00000 0.00286 0.00284 -0.02566 D4 -2.00021 -0.00012 0.00000 -0.00300 -0.00303 -2.00325 D5 2.06243 -0.00017 0.00000 -0.00299 -0.00300 2.05943 D6 0.03009 -0.00010 0.00000 -0.00311 -0.00315 0.02694 D7 -0.02672 0.00018 0.00000 0.00204 0.00200 -0.02472 D8 3.09812 0.00085 0.00000 0.00981 0.00982 3.10794 D9 -3.12198 -0.00071 0.00000 -0.00822 -0.00839 -3.13037 D10 0.00286 -0.00003 0.00000 -0.00046 -0.00056 0.00230 D11 1.28703 -0.00098 0.00000 -0.01606 -0.01642 1.27061 D12 -1.87131 -0.00030 0.00000 -0.00830 -0.00860 -1.87991 D13 1.31975 -0.00135 0.00000 0.02551 0.02515 1.34490 D14 -1.86925 -0.00045 0.00000 0.03602 0.03578 -1.83348 D15 -0.02097 0.00008 0.00000 0.00227 0.00235 -0.01862 D16 -3.12694 -0.00061 0.00000 -0.00564 -0.00564 -3.13258 D17 1.95275 0.00027 0.00000 0.00784 0.00790 1.96065 D18 0.54269 0.00003 0.00000 -0.03669 -0.03667 0.50602 D19 -1.52530 0.00012 0.00000 -0.03322 -0.03335 -1.55865 D20 2.69689 0.00006 0.00000 -0.03760 -0.03768 2.65921 D21 -1.47013 -0.00009 0.00000 -0.03995 -0.03994 -1.51007 D22 2.74506 0.00000 0.00000 -0.03649 -0.03662 2.70844 D23 0.68407 -0.00006 0.00000 -0.04087 -0.04095 0.64311 D24 -1.05814 0.00058 0.00000 0.05666 0.05685 -1.00130 D25 -0.29161 0.00055 0.00000 0.02332 0.02269 -0.26892 D26 2.10052 -0.00011 0.00000 0.04874 0.04887 2.14939 D27 2.86706 -0.00014 0.00000 0.01541 0.01472 2.88177 D28 0.01653 -0.00004 0.00000 -0.00155 -0.00148 0.01505 D29 -3.13770 0.00048 0.00000 0.00432 0.00443 -3.13327 D30 2.53616 -0.00012 0.00000 0.00514 0.00531 2.54147 D31 0.46591 -0.00009 0.00000 0.00388 0.00361 0.46952 D32 -1.59228 -0.00009 0.00000 0.00910 0.00875 -1.58352 D33 -0.23713 0.00084 0.00000 -0.05863 -0.05905 -0.29618 D34 -0.67395 0.00000 0.00000 -0.01041 -0.01027 -0.68423 D35 -0.84876 0.00014 0.00000 -0.05593 -0.05582 -0.90458 D36 1.26774 -0.00003 0.00000 -0.05914 -0.05981 1.20793 D37 -2.98966 0.00012 0.00000 -0.05661 -0.05681 -3.04647 D38 -2.15162 -0.00011 0.00000 0.00647 0.00716 -2.14446 D39 -0.03513 -0.00029 0.00000 0.00326 0.00317 -0.03195 D40 1.99066 -0.00013 0.00000 0.00579 0.00618 1.99684 D41 -1.84380 0.00004 0.00000 -0.05820 -0.05856 -1.90236 D42 0.05260 0.00044 0.00000 -0.00537 -0.00523 0.04736 D43 0.25480 -0.00011 0.00000 0.00952 0.00949 0.26429 D44 -2.93887 0.00012 0.00000 0.01718 0.01706 -2.92180 D45 -2.80430 -0.00032 0.00000 0.00180 0.00192 -2.80238 D46 0.28521 -0.00010 0.00000 0.00946 0.00950 0.29472 D47 -1.48915 -0.00025 0.00000 -0.01031 -0.00987 -1.49902 D48 -1.38546 -0.00036 0.00000 -0.00010 0.00007 -1.38540 D49 0.18505 -0.00074 0.00000 -0.02028 -0.02026 0.16478 D50 -3.02257 -0.00012 0.00000 -0.00854 -0.00836 -3.03093 D51 1.56499 -0.00002 0.00000 -0.00216 -0.00188 1.56311 D52 1.66868 -0.00013 0.00000 0.00806 0.00806 1.67674 D53 -3.04400 -0.00051 0.00000 -0.01212 -0.01227 -3.05627 D54 0.03157 0.00011 0.00000 -0.00039 -0.00036 0.03121 D55 1.49139 0.00006 0.00000 0.03439 0.03422 1.52560 D56 -0.07950 0.00057 0.00000 0.01537 0.01529 -0.06421 D57 3.06563 0.00021 0.00000 0.01194 0.01188 3.07750 D58 -1.59523 -0.00018 0.00000 0.02635 0.02627 -1.56896 D59 3.11708 0.00033 0.00000 0.00734 0.00734 3.12442 D60 -0.02099 -0.00003 0.00000 0.00391 0.00393 -0.01706 D61 -2.04396 0.00059 0.00000 0.00377 0.00394 -2.04002 D62 0.06276 0.00050 0.00000 -0.00447 -0.00449 0.05827 D63 2.09813 0.00046 0.00000 -0.00079 -0.00080 2.09733 D64 -0.47523 -0.00020 0.00000 -0.02652 -0.02638 -0.50161 D65 1.63149 -0.00029 0.00000 -0.03475 -0.03481 1.59669 D66 -2.61632 -0.00034 0.00000 -0.03108 -0.03112 -2.64744 D67 2.66305 0.00013 0.00000 -0.02330 -0.02318 2.63988 D68 -1.51341 0.00004 0.00000 -0.03154 -0.03161 -1.54501 D69 0.52196 0.00000 0.00000 -0.02786 -0.02792 0.49404 D70 0.83795 -0.00054 0.00000 0.01483 0.01462 0.85257 D71 3.05292 -0.00084 0.00000 0.01205 0.01178 3.06470 D72 -1.20127 -0.00080 0.00000 0.01312 0.01295 -1.18832 D73 -1.25978 -0.00029 0.00000 0.02067 0.02043 -1.23935 D74 0.95519 -0.00059 0.00000 0.01789 0.01760 0.97278 D75 2.98418 -0.00055 0.00000 0.01896 0.01876 3.00295 D76 2.98686 -0.00034 0.00000 0.01847 0.01835 3.00521 D77 -1.08136 -0.00064 0.00000 0.01569 0.01551 -1.06585 D78 0.94764 -0.00060 0.00000 0.01676 0.01668 0.96432 D79 -0.07580 -0.00063 0.00000 0.00826 0.00801 -0.06779 D80 2.03342 -0.00066 0.00000 0.00136 0.00089 2.03431 D81 -2.16671 -0.00064 0.00000 0.00468 0.00431 -2.16240 D82 0.76834 0.00035 0.00000 -0.02622 -0.02659 0.74175 D83 1.02545 0.00026 0.00000 -0.04034 -0.04064 0.98481 D84 -0.73449 0.00108 0.00000 0.00813 0.00813 -0.72636 D85 2.46907 0.00051 0.00000 -0.00289 -0.00306 2.46601 D86 -1.44855 0.00067 0.00000 -0.02146 -0.02163 -1.47018 D87 -1.19144 0.00057 0.00000 -0.03559 -0.03567 -1.22712 D88 -2.95138 0.00140 0.00000 0.01288 0.01310 -2.93829 D89 0.25218 0.00082 0.00000 0.00187 0.00191 0.25409 D90 2.81757 0.00057 0.00000 -0.02389 -0.02417 2.79341 D91 3.07467 0.00047 0.00000 -0.03802 -0.03821 3.03647 D92 1.31474 0.00130 0.00000 0.01045 0.01056 1.32530 D93 -1.76489 0.00072 0.00000 -0.00056 -0.00063 -1.76552 D94 -1.15843 -0.00025 0.00000 0.02408 0.02400 -1.13443 D95 1.03510 -0.00029 0.00000 0.01901 0.01876 1.05386 D96 3.06928 -0.00023 0.00000 0.02191 0.02166 3.09095 Item Value Threshold Converged? Maximum Force 0.003153 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.149872 0.001800 NO RMS Displacement 0.032697 0.001200 NO Predicted change in Energy=-5.470850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.994780 0.287563 0.049840 2 6 0 1.029453 0.299730 -1.120663 3 6 0 1.261404 -0.974580 -0.750031 4 1 0 2.993602 0.595405 1.103230 5 1 0 0.271716 0.802745 -1.684230 6 1 0 0.767541 -1.916410 -0.870963 7 1 0 3.962525 0.313853 -0.466157 8 8 0 2.464524 -1.068373 -0.032631 9 8 0 2.061478 1.140468 -0.679178 10 6 0 -0.735937 0.481929 1.444996 11 6 0 -1.162211 -0.922567 1.381235 12 6 0 -1.820086 -1.376978 0.301697 13 6 0 -2.206176 -0.450173 -0.821685 14 6 0 -2.417905 0.973430 -0.279278 15 6 0 -1.255260 1.376062 0.587895 16 1 0 0.050523 0.729419 2.152239 17 1 0 -0.884799 -1.564579 2.213262 18 1 0 -2.103782 -2.417364 0.182966 19 1 0 -1.396445 -0.443496 -1.579201 20 1 0 -2.626507 1.704318 -1.076005 21 1 0 -0.913649 2.401949 0.514814 22 1 0 -3.326957 0.968685 0.367931 23 1 0 -3.112815 -0.807010 -1.342393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287518 0.000000 3 C 2.288534 1.347233 0.000000 4 H 1.097450 2.981779 2.983276 0.000000 5 H 3.269173 1.069951 2.238547 3.901485 0.000000 6 H 3.265879 2.245490 1.070312 3.893841 2.881153 7 H 1.097030 3.005244 3.006110 1.865759 3.917243 8 O 1.458265 2.261626 1.403907 2.082849 3.322238 9 O 1.459441 1.402435 2.262425 2.083969 2.080248 10 C 3.987792 3.119680 3.305894 3.746885 3.303080 11 C 4.529635 3.543571 3.227834 4.433092 3.798673 12 C 5.100692 3.599212 3.280798 5.263491 3.615346 13 C 5.324824 3.334821 3.507741 5.642359 2.907530 14 C 5.465885 3.611936 4.189710 5.598093 3.039257 15 C 4.420087 3.049192 3.694477 4.350612 2.796944 16 H 3.644717 3.443083 3.576732 3.127314 3.843539 17 H 4.812687 4.272595 3.706129 4.575991 4.704486 18 H 5.773187 4.347323 3.778438 5.992244 4.415712 19 H 4.740367 2.578298 2.834384 5.248548 2.084924 20 H 5.905386 3.916746 4.732717 6.128979 3.095556 21 H 4.467958 3.296931 4.210895 4.344703 2.966199 22 H 6.366276 4.652067 5.106778 6.374125 4.146004 23 H 6.359176 4.293299 4.417326 6.725784 3.763404 6 7 8 9 10 6 H 0.000000 7 H 3.917380 0.000000 8 O 2.074058 2.083868 0.000000 9 O 3.324989 2.083903 2.336547 0.000000 10 C 3.657341 5.075067 3.850944 3.573698 0.000000 11 C 3.127949 5.586100 3.895315 4.346675 1.469143 12 C 2.891701 6.073475 4.308699 4.729290 2.436810 13 C 3.315912 6.225994 4.777050 4.556678 2.858016 14 C 4.341467 6.417154 5.297916 4.500299 2.458396 15 C 4.130419 5.428130 4.494119 3.558332 1.343053 16 H 4.080965 4.725722 3.719289 3.497116 1.086261 17 H 3.516597 5.848448 4.063030 4.935994 2.191024 18 H 3.099391 6.684385 4.768194 5.545345 3.445231 19 H 2.711809 5.525487 4.205880 3.908479 3.230858 20 H 4.967019 6.761705 5.890250 4.738417 3.379931 21 H 4.836838 5.394398 4.873898 3.445044 2.140864 22 H 5.159801 7.366211 6.152342 5.491919 2.847874 23 H 4.063272 7.216963 5.735023 5.568288 3.883355 11 12 13 14 15 11 C 0.000000 12 C 1.343388 0.000000 13 C 2.483118 1.506658 0.000000 14 C 2.815826 2.493860 1.538077 0.000000 15 C 2.433463 2.824919 2.495254 1.505273 0.000000 16 H 2.189572 3.370547 3.915143 3.473464 2.137847 17 H 1.086925 2.136360 3.492684 3.873585 3.380300 18 H 2.134672 1.084889 2.211255 3.436543 3.908202 19 H 3.008082 2.142110 1.108846 2.177352 2.833201 20 H 3.883647 3.470269 2.209794 1.101130 2.180971 21 H 3.444543 3.891958 3.404623 2.221269 1.083736 22 H 3.047909 2.788760 2.164370 1.115920 2.122798 23 H 3.352068 2.167728 1.104746 2.187025 3.455767 16 17 18 19 20 16 H 0.000000 17 H 2.478099 0.000000 18 H 4.292005 2.516995 0.000000 19 H 4.170502 3.987653 2.738926 0.000000 20 H 4.305633 4.953636 4.341257 2.525741 0.000000 21 H 2.531432 4.314963 4.975171 3.565747 2.439524 22 H 3.827320 3.973262 3.604955 3.084227 1.765429 23 H 4.957799 4.263877 2.436823 1.770352 2.571814 21 22 23 21 H 0.000000 22 H 2.810672 0.000000 23 H 4.310796 2.474703 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.922995 0.230670 0.417259 2 6 0 1.090308 0.469325 -0.930716 3 6 0 1.281423 -0.852395 -0.753040 4 1 0 2.812321 0.361996 1.501188 5 1 0 0.395783 1.071235 -1.478562 6 1 0 0.802133 -1.752763 -1.077365 7 1 0 3.939249 0.323711 0.014707 8 8 0 2.403190 -1.083799 0.058777 9 8 0 2.071361 1.207910 -0.253331 10 6 0 -0.932615 0.260862 1.435026 11 6 0 -1.350989 -1.106425 1.097579 12 6 0 -1.893167 -1.366255 -0.103763 13 6 0 -2.159428 -0.261392 -1.092906 14 6 0 -2.425434 1.057846 -0.348235 15 6 0 -1.359147 1.292318 0.688057 16 1 0 -0.223923 0.375202 2.250284 17 1 0 -1.162248 -1.880768 1.836615 18 1 0 -2.163739 -2.367955 -0.420580 19 1 0 -1.275184 -0.145356 -1.751835 20 1 0 -2.549349 1.912847 -1.030953 21 1 0 -1.011006 2.310062 0.820262 22 1 0 -3.396966 0.963539 0.192607 23 1 0 -3.007159 -0.511956 -1.755501 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9920364 0.7375515 0.6900030 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 361.6558490876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000031 0.000469 -0.002368 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.534651912952E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9986 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 -0.000144956 0.000082792 0.000172674 2 6 0.003022080 -0.003678161 -0.002977682 3 6 0.001343555 0.000855835 -0.002131531 4 1 0.000095651 0.000071711 -0.000014108 5 1 0.000746318 0.001696682 0.001617585 6 1 0.000744445 0.000915147 0.001257925 7 1 -0.000069380 -0.000051250 -0.000096233 8 8 -0.000248530 0.000379426 0.000052797 9 8 0.000057979 -0.000200065 0.000236562 10 6 0.002128424 -0.001514751 -0.000814947 11 6 0.001146636 0.000466054 0.000477125 12 6 -0.002222698 -0.001187478 0.000177844 13 6 -0.000371576 0.000123243 0.000305517 14 6 -0.001043871 0.000202026 0.001670283 15 6 -0.004117740 0.002143145 0.002832540 16 1 0.000011994 -0.000016190 -0.000010239 17 1 0.000022333 0.000033466 -0.000060429 18 1 -0.000197867 -0.000221371 0.000024632 19 1 -0.000850646 -0.001223135 -0.001616901 20 1 0.002013917 -0.001322897 -0.001757101 21 1 -0.000812553 0.000638769 0.001032532 22 1 -0.000759873 0.001645242 -0.001022392 23 1 -0.000493641 0.000161761 0.000643548 ------------------------------------------------------------------- Cartesian Forces: Max 0.004117740 RMS 0.001309785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002839103 RMS 0.000488065 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00025 0.00205 0.00386 0.00466 0.00514 Eigenvalues --- 0.00552 0.00822 0.00884 0.00943 0.01119 Eigenvalues --- 0.01178 0.01396 0.01477 0.01625 0.01731 Eigenvalues --- 0.02094 0.02256 0.02277 0.02560 0.02881 Eigenvalues --- 0.02903 0.03079 0.03636 0.04550 0.04740 Eigenvalues --- 0.04818 0.05221 0.05502 0.05684 0.05882 Eigenvalues --- 0.06089 0.07258 0.07737 0.08587 0.08901 Eigenvalues --- 0.09954 0.10203 0.10703 0.13119 0.19319 Eigenvalues --- 0.19994 0.21282 0.22590 0.22919 0.23445 Eigenvalues --- 0.23982 0.24901 0.25137 0.26221 0.26490 Eigenvalues --- 0.26565 0.27611 0.28442 0.28857 0.29260 Eigenvalues --- 0.31394 0.32428 0.33238 0.38464 0.42033 Eigenvalues --- 0.56112 0.57199 0.66368 Eigenvectors required to have negative eigenvalues: R14 R12 D33 D13 D26 1 -0.46908 -0.38540 0.22779 -0.17076 -0.15159 D87 D91 D36 D83 D37 1 0.14864 0.14855 0.14086 0.13922 0.13085 RFO step: Lambda0=1.250745826D-03 Lambda=-3.60562117D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.273 Iteration 1 RMS(Cart)= 0.02983714 RMS(Int)= 0.00044319 Iteration 2 RMS(Cart)= 0.00059014 RMS(Int)= 0.00015941 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00015941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07388 0.00001 0.00000 -0.00004 -0.00004 2.07384 R2 2.07309 -0.00002 0.00000 0.00006 0.00006 2.07314 R3 2.75572 -0.00026 0.00000 -0.00033 -0.00033 2.75539 R4 2.75794 -0.00040 0.00000 -0.00010 -0.00007 2.75787 R5 2.54590 -0.00140 0.00000 -0.00349 -0.00339 2.54252 R6 2.02191 -0.00024 0.00000 -0.00211 -0.00193 2.01999 R7 2.65022 0.00008 0.00000 -0.00028 -0.00028 2.64994 R8 5.76214 0.00284 0.00000 0.11552 0.11538 5.87752 R9 2.02260 0.00026 0.00000 -0.00206 -0.00206 2.02053 R10 2.65300 -0.00006 0.00000 0.00057 0.00055 2.65355 R11 5.28546 0.00094 0.00000 0.07075 0.07065 5.35610 R12 5.84975 0.00025 0.00000 0.12790 0.12814 5.97789 R13 5.46452 0.00154 0.00000 0.07458 0.07486 5.53938 R14 5.12458 0.00033 0.00000 0.19499 0.19465 5.31922 R15 2.77628 0.00004 0.00000 0.00129 0.00134 2.77762 R16 2.53800 0.00130 0.00000 0.00021 0.00032 2.53832 R17 2.05274 0.00000 0.00000 0.00023 0.00023 2.05297 R18 2.53864 0.00111 0.00000 0.00015 0.00013 2.53876 R19 2.05399 -0.00006 0.00000 -0.00020 -0.00020 2.05379 R20 2.84717 0.00073 0.00000 -0.00059 -0.00065 2.84652 R21 2.05014 0.00026 0.00000 -0.00038 -0.00038 2.04976 R22 2.90654 0.00106 0.00000 0.00222 0.00215 2.90869 R23 2.09541 0.00064 0.00000 0.00008 -0.00004 2.09537 R24 2.08767 0.00005 0.00000 -0.00062 -0.00062 2.08705 R25 2.84455 0.00062 0.00000 -0.00060 -0.00069 2.84386 R26 2.08083 0.00003 0.00000 0.00046 0.00048 2.08131 R27 2.10878 0.00002 0.00000 -0.00055 -0.00055 2.10823 R28 2.04796 0.00028 0.00000 0.00002 0.00002 2.04798 A1 2.03275 0.00001 0.00000 -0.00003 -0.00003 2.03272 A2 1.89095 0.00016 0.00000 0.00064 0.00063 1.89158 A3 1.89109 0.00007 0.00000 -0.00004 -0.00004 1.89105 A4 1.89278 0.00003 0.00000 -0.00022 -0.00021 1.89257 A5 1.89143 0.00005 0.00000 0.00018 0.00018 1.89161 A6 1.85731 -0.00037 0.00000 -0.00061 -0.00059 1.85672 A7 2.36245 0.00019 0.00000 -0.00048 -0.00054 2.36191 A8 1.93236 0.00006 0.00000 0.00075 0.00067 1.93303 A9 1.88466 0.00023 0.00000 0.00645 0.00638 1.89104 A10 1.98791 -0.00024 0.00000 0.00000 0.00010 1.98801 A11 1.73491 0.00013 0.00000 0.00548 0.00558 1.74049 A12 2.37720 0.00000 0.00000 0.00177 0.00158 2.37878 A13 1.92977 0.00004 0.00000 0.00007 0.00014 1.92991 A14 1.97618 -0.00004 0.00000 -0.00183 -0.00170 1.97448 A15 2.34128 0.00098 0.00000 0.01984 0.01949 2.36077 A16 0.75181 -0.00002 0.00000 -0.01602 -0.01582 0.73599 A17 1.77514 0.00072 0.00000 0.00408 0.00329 1.77844 A18 1.49048 0.00068 0.00000 -0.02130 -0.02122 1.46926 A19 0.78203 -0.00001 0.00000 -0.02015 -0.01992 0.76211 A20 1.85292 0.00015 0.00000 -0.00003 -0.00007 1.85285 A21 1.85198 0.00012 0.00000 -0.00010 -0.00007 1.85191 A22 2.09043 0.00005 0.00000 0.00214 0.00206 2.09249 A23 2.04445 -0.00002 0.00000 -0.00077 -0.00075 2.04369 A24 2.14572 -0.00003 0.00000 -0.00075 -0.00073 2.14499 A25 2.09479 0.00032 0.00000 -0.00032 -0.00059 2.09419 A26 2.04587 -0.00017 0.00000 -0.00009 0.00003 2.04590 A27 2.14163 -0.00015 0.00000 0.00078 0.00090 2.14253 A28 1.52154 -0.00050 0.00000 -0.04207 -0.04189 1.47965 A29 1.61250 -0.00016 0.00000 0.03839 0.03821 1.65071 A30 1.58152 0.00045 0.00000 0.00419 0.00422 1.58575 A31 2.11365 -0.00024 0.00000 -0.00455 -0.00431 2.10934 A32 2.14169 0.00009 0.00000 0.00268 0.00265 2.14434 A33 2.02784 0.00015 0.00000 0.00188 0.00166 2.02950 A34 1.91951 0.00019 0.00000 0.00117 0.00100 1.92051 A35 1.90281 -0.00027 0.00000 -0.00288 -0.00280 1.90000 A36 1.94233 0.00011 0.00000 0.00193 0.00202 1.94435 A37 1.91332 -0.00002 0.00000 -0.00099 -0.00096 1.91236 A38 1.93073 -0.00005 0.00000 -0.00029 -0.00018 1.93055 A39 1.85380 0.00002 0.00000 0.00093 0.00080 1.85461 A40 1.92240 0.00024 0.00000 -0.00201 -0.00202 1.92038 A41 1.96630 -0.00025 0.00000 0.00151 0.00139 1.96770 A42 1.88887 0.00005 0.00000 0.00026 0.00029 1.88916 A43 1.96667 -0.00026 0.00000 -0.00213 -0.00211 1.96456 A44 1.87153 0.00009 0.00000 0.00299 0.00299 1.87452 A45 1.84226 0.00014 0.00000 -0.00032 -0.00024 1.84202 A46 1.40287 -0.00051 0.00000 -0.03744 -0.03754 1.36533 A47 1.73302 -0.00015 0.00000 0.00663 0.00641 1.73943 A48 1.63101 0.00027 0.00000 0.02398 0.02420 1.65520 A49 1.74250 -0.00072 0.00000 -0.04855 -0.04861 1.69389 A50 1.46948 0.00010 0.00000 0.00619 0.00615 1.47563 A51 1.53796 0.00025 0.00000 0.03580 0.03587 1.57383 A52 2.08086 0.00003 0.00000 0.00137 0.00139 2.08225 A53 2.15479 -0.00001 0.00000 -0.00020 0.00010 2.15489 A54 2.04634 0.00000 0.00000 -0.00077 -0.00113 2.04521 A55 1.98345 0.00039 0.00000 -0.01545 -0.01559 1.96785 A56 1.34024 0.00053 0.00000 -0.02049 -0.02070 1.31954 D1 2.00462 0.00003 0.00000 0.00178 0.00178 2.00640 D2 -2.05724 0.00017 0.00000 0.00204 0.00203 -2.05521 D3 -0.02566 0.00006 0.00000 0.00183 0.00183 -0.02384 D4 -2.00325 -0.00009 0.00000 -0.00324 -0.00325 -2.00650 D5 2.05943 -0.00018 0.00000 -0.00330 -0.00331 2.05612 D6 0.02694 -0.00005 0.00000 -0.00282 -0.00285 0.02409 D7 -0.02472 0.00018 0.00000 0.00595 0.00596 -0.01876 D8 3.10794 0.00071 0.00000 0.00859 0.00866 3.11660 D9 -3.13037 -0.00052 0.00000 -0.00441 -0.00452 -3.13488 D10 0.00230 0.00001 0.00000 -0.00177 -0.00182 0.00048 D11 1.27061 -0.00081 0.00000 -0.01438 -0.01458 1.25603 D12 -1.87991 -0.00029 0.00000 -0.01174 -0.01188 -1.89179 D13 1.34490 -0.00112 0.00000 0.02193 0.02168 1.36658 D14 -1.83348 -0.00039 0.00000 0.03254 0.03241 -1.80106 D15 -0.01862 0.00002 0.00000 0.00286 0.00291 -0.01571 D16 -3.13258 -0.00052 0.00000 -0.00509 -0.00513 -3.13771 D17 1.96065 0.00036 0.00000 0.01301 0.01305 1.97369 D18 0.50602 0.00012 0.00000 -0.02682 -0.02678 0.47924 D19 -1.55865 0.00012 0.00000 -0.02398 -0.02409 -1.58274 D20 2.65921 0.00008 0.00000 -0.02947 -0.02959 2.62962 D21 -1.51007 -0.00008 0.00000 -0.03223 -0.03220 -1.54227 D22 2.70844 -0.00008 0.00000 -0.02940 -0.02952 2.67893 D23 0.64311 -0.00012 0.00000 -0.03488 -0.03501 0.60811 D24 -1.00130 0.00047 0.00000 0.04717 0.04724 -0.95406 D25 -0.26892 0.00048 0.00000 0.01547 0.01531 -0.25361 D26 2.14939 -0.00007 0.00000 0.04447 0.04449 2.19388 D27 2.88177 -0.00006 0.00000 0.01277 0.01256 2.89433 D28 0.01505 -0.00004 0.00000 -0.00010 -0.00007 0.01498 D29 -3.13327 0.00036 0.00000 0.00191 0.00197 -3.13129 D30 2.54147 0.00002 0.00000 0.00800 0.00811 2.54958 D31 0.46952 -0.00004 0.00000 0.00472 0.00449 0.47401 D32 -1.58352 0.00000 0.00000 0.01078 0.01031 -1.57321 D33 -0.29618 0.00076 0.00000 -0.05220 -0.05263 -0.34881 D34 -0.68423 -0.00001 0.00000 -0.01167 -0.01157 -0.69580 D35 -0.90458 0.00015 0.00000 -0.04265 -0.04239 -0.94698 D36 1.20793 -0.00009 0.00000 -0.04925 -0.04967 1.15825 D37 -3.04647 0.00008 0.00000 -0.04590 -0.04599 -3.09245 D38 -2.14446 -0.00007 0.00000 0.00591 0.00651 -2.13795 D39 -0.03195 -0.00031 0.00000 -0.00070 -0.00076 -0.03272 D40 1.99684 -0.00014 0.00000 0.00265 0.00292 1.99976 D41 -1.90236 0.00015 0.00000 -0.03909 -0.03941 -1.94177 D42 0.04736 0.00047 0.00000 0.00063 0.00069 0.04805 D43 0.26429 -0.00014 0.00000 0.00693 0.00691 0.27120 D44 -2.92180 0.00005 0.00000 0.01626 0.01623 -2.90557 D45 -2.80238 -0.00029 0.00000 -0.00201 -0.00195 -2.80433 D46 0.29472 -0.00010 0.00000 0.00733 0.00736 0.30208 D47 -1.49902 -0.00010 0.00000 -0.00782 -0.00755 -1.50657 D48 -1.38540 -0.00027 0.00000 -0.00118 -0.00108 -1.38648 D49 0.16478 -0.00056 0.00000 -0.02079 -0.02084 0.14394 D50 -3.03093 -0.00009 0.00000 -0.01197 -0.01190 -3.04283 D51 1.56311 0.00005 0.00000 0.00167 0.00186 1.56497 D52 1.67674 -0.00012 0.00000 0.00830 0.00832 1.68506 D53 -3.05627 -0.00040 0.00000 -0.01130 -0.01143 -3.06770 D54 0.03121 0.00007 0.00000 -0.00249 -0.00249 0.02871 D55 1.52560 -0.00002 0.00000 0.03526 0.03529 1.56090 D56 -0.06421 0.00046 0.00000 0.01557 0.01552 -0.04868 D57 3.07750 0.00020 0.00000 0.01302 0.01301 3.09051 D58 -1.56896 -0.00022 0.00000 0.02542 0.02546 -1.54350 D59 3.12442 0.00025 0.00000 0.00573 0.00569 3.13011 D60 -0.01706 -0.00001 0.00000 0.00318 0.00318 -0.01388 D61 -2.04002 0.00062 0.00000 0.00453 0.00466 -2.03536 D62 0.05827 0.00055 0.00000 0.00225 0.00235 0.06063 D63 2.09733 0.00048 0.00000 0.00275 0.00280 2.10013 D64 -0.50161 -0.00006 0.00000 -0.02158 -0.02151 -0.52312 D65 1.59669 -0.00013 0.00000 -0.02387 -0.02382 1.57287 D66 -2.64744 -0.00020 0.00000 -0.02336 -0.02337 -2.67081 D67 2.63988 0.00018 0.00000 -0.01920 -0.01915 2.62073 D68 -1.54501 0.00011 0.00000 -0.02148 -0.02146 -1.56648 D69 0.49404 0.00004 0.00000 -0.02098 -0.02102 0.47303 D70 0.85257 -0.00054 0.00000 0.00745 0.00733 0.85989 D71 3.06470 -0.00088 0.00000 0.00418 0.00399 3.06869 D72 -1.18832 -0.00081 0.00000 0.00482 0.00468 -1.18364 D73 -1.23935 -0.00031 0.00000 0.01088 0.01076 -1.22859 D74 0.97278 -0.00065 0.00000 0.00761 0.00743 0.98021 D75 3.00295 -0.00059 0.00000 0.00826 0.00811 3.01106 D76 3.00521 -0.00030 0.00000 0.01051 0.01046 3.01566 D77 -1.06585 -0.00064 0.00000 0.00724 0.00713 -1.05872 D78 0.96432 -0.00057 0.00000 0.00789 0.00782 0.97213 D79 -0.06779 -0.00067 0.00000 -0.00039 -0.00047 -0.06825 D80 2.03431 -0.00061 0.00000 -0.00133 -0.00155 2.03276 D81 -2.16240 -0.00067 0.00000 -0.00167 -0.00181 -2.16422 D82 0.74175 0.00029 0.00000 -0.02436 -0.02459 0.71716 D83 0.98481 0.00018 0.00000 -0.03731 -0.03742 0.94739 D84 -0.72636 0.00095 0.00000 0.01496 0.01498 -0.71138 D85 2.46601 0.00052 0.00000 0.00668 0.00656 2.47258 D86 -1.47018 0.00062 0.00000 -0.02313 -0.02322 -1.49340 D87 -1.22712 0.00051 0.00000 -0.03608 -0.03605 -1.26317 D88 -2.93829 0.00129 0.00000 0.01619 0.01635 -2.92194 D89 0.25409 0.00085 0.00000 0.00791 0.00793 0.26202 D90 2.79341 0.00053 0.00000 -0.02342 -0.02361 2.76980 D91 3.03647 0.00042 0.00000 -0.03637 -0.03644 3.00003 D92 1.32530 0.00120 0.00000 0.01590 0.01596 1.34125 D93 -1.76552 0.00076 0.00000 0.00762 0.00754 -1.75798 D94 -1.13443 -0.00021 0.00000 0.02059 0.02031 -1.11412 D95 1.05386 -0.00028 0.00000 0.01737 0.01700 1.07086 D96 3.09095 -0.00022 0.00000 0.01966 0.01936 3.11030 Item Value Threshold Converged? Maximum Force 0.002839 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.122796 0.001800 NO RMS Displacement 0.029981 0.001200 NO Predicted change in Energy=-5.579334D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.033065 0.297323 0.034036 2 6 0 1.053606 0.262962 -1.111541 3 6 0 1.302025 -0.998607 -0.715376 4 1 0 3.043772 0.629178 1.080030 5 1 0 0.281357 0.745901 -1.671017 6 1 0 0.816600 -1.946965 -0.805983 7 1 0 3.993150 0.320960 -0.496265 8 8 0 2.514891 -1.064848 -0.010857 9 8 0 2.081065 1.124281 -0.700600 10 6 0 -0.748446 0.478511 1.433910 11 6 0 -1.170551 -0.927502 1.360236 12 6 0 -1.842568 -1.371391 0.284956 13 6 0 -2.228038 -0.431610 -0.827341 14 6 0 -2.450140 0.984957 -0.267706 15 6 0 -1.288053 1.383930 0.601270 16 1 0 0.046275 0.720523 2.133966 17 1 0 -0.886173 -1.575803 2.184863 18 1 0 -2.135776 -2.408304 0.160901 19 1 0 -1.412138 -0.410734 -1.577916 20 1 0 -2.662829 1.725244 -1.054969 21 1 0 -0.957939 2.414584 0.543975 22 1 0 -3.359241 0.966496 0.378686 23 1 0 -3.128897 -0.785055 -1.359572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287310 0.000000 3 C 2.288570 1.345442 0.000000 4 H 1.097427 2.982928 2.984434 0.000000 5 H 3.268076 1.068930 2.235692 3.900362 0.000000 6 H 3.264227 2.243505 1.069220 3.892795 2.878593 7 H 1.097060 3.003806 3.005232 1.865750 3.916379 8 O 1.458091 2.260518 1.404201 2.083140 3.320183 9 O 1.459402 1.402289 2.261365 2.083885 2.079382 10 C 4.036373 3.126208 3.317490 3.811673 3.282159 11 C 4.574865 3.531821 3.229063 4.501365 3.754572 12 C 5.159395 3.606818 3.320858 5.339544 3.580477 13 C 5.380754 3.366361 3.577061 5.705727 2.897479 14 C 5.534386 3.675537 4.267748 5.667984 3.080180 15 C 4.491606 3.110250 3.757464 4.423072 2.834328 16 H 3.675556 3.428905 3.556833 3.178696 3.812322 17 H 4.847173 4.243828 3.678689 4.639727 4.649866 18 H 5.835531 4.350508 3.817536 6.074439 4.375782 19 H 4.781168 2.598320 2.907964 5.291619 2.052900 20 H 5.972278 3.994166 4.822318 6.190709 3.163362 21 H 4.546531 3.378834 4.282905 4.414603 3.037523 22 H 6.436470 4.710515 5.175519 6.450135 4.183766 23 H 6.409638 4.318934 4.482595 6.786277 3.751088 6 7 8 9 10 6 H 0.000000 7 H 3.915339 0.000000 8 O 2.072329 2.083587 0.000000 9 O 3.323030 2.084022 2.335859 0.000000 10 C 3.653687 5.121829 3.888275 3.602678 0.000000 11 C 3.111363 5.627527 3.934621 4.362323 1.469854 12 C 2.931315 6.126170 4.378233 4.753377 2.437075 13 C 3.400967 6.275281 4.854175 4.583146 2.851450 14 C 4.422386 6.481444 5.377658 4.553968 2.459216 15 C 4.183872 5.497781 4.564383 3.621221 1.343223 16 H 4.043784 4.759788 3.725839 3.512571 1.086384 17 H 3.461555 5.881663 4.080380 4.941746 2.191598 18 H 3.140736 6.741252 4.843870 5.568041 3.446583 19 H 2.814811 5.560799 4.278446 3.915153 3.209726 20 H 5.064933 6.825410 5.973573 4.794921 3.378421 21 H 4.898417 5.475276 4.947205 3.528370 2.141087 22 H 5.227748 7.432356 6.227642 5.548575 2.857950 23 H 4.150114 7.258934 5.809445 5.587800 3.881583 11 12 13 14 15 11 C 0.000000 12 C 1.343455 0.000000 13 C 2.479855 1.506313 0.000000 14 C 2.818695 2.495386 1.539215 0.000000 15 C 2.435683 2.828309 2.494130 1.504906 0.000000 16 H 2.189820 3.370856 3.907589 3.474196 2.137685 17 H 1.086819 2.136849 3.490437 3.875381 3.380724 18 H 2.136080 1.084688 2.211889 3.434639 3.910702 19 H 2.993017 2.139726 1.108825 2.177625 2.825786 20 H 3.885508 3.472373 2.211985 1.101384 2.179365 21 H 3.446886 3.896571 3.405067 2.220208 1.083747 22 H 3.056311 2.788333 2.165369 1.115629 2.124527 23 H 3.354514 2.168618 1.104418 2.187653 3.455156 16 17 18 19 20 16 H 0.000000 17 H 2.478944 0.000000 18 H 4.294635 2.520117 0.000000 19 H 4.145453 3.973983 2.745437 0.000000 20 H 4.303257 4.954789 4.340777 2.529843 0.000000 21 H 2.531079 4.315189 4.979387 3.562463 2.436896 22 H 3.839147 3.980154 3.596328 3.084844 1.765235 23 H 4.955127 4.268268 2.435788 1.770607 2.571304 21 22 23 21 H 0.000000 22 H 2.809009 0.000000 23 H 4.309784 2.478413 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956982 0.269934 0.401516 2 6 0 1.104595 0.434328 -0.930182 3 6 0 1.319670 -0.876036 -0.713613 4 1 0 2.859058 0.433705 1.482226 5 1 0 0.390124 1.006289 -1.482454 6 1 0 0.852194 -1.793821 -1.000609 7 1 0 3.965858 0.367210 -0.018306 8 8 0 2.454983 -1.063384 0.091212 9 8 0 2.079265 1.210804 -0.287128 10 6 0 -0.948420 0.265595 1.421378 11 6 0 -1.351635 -1.107428 1.085675 12 6 0 -1.907864 -1.370956 -0.108492 13 6 0 -2.184323 -0.264893 -1.092960 14 6 0 -2.471462 1.048558 -0.343574 15 6 0 -1.406435 1.295378 0.690612 16 1 0 -0.230635 0.387363 2.227720 17 1 0 -1.148385 -1.879592 1.822985 18 1 0 -2.180144 -2.372789 -0.422726 19 1 0 -1.296456 -0.134462 -1.744245 20 1 0 -2.607799 1.905032 -1.022478 21 1 0 -1.078953 2.319089 0.829453 22 1 0 -3.441462 0.937722 0.196280 23 1 0 -3.024035 -0.521994 -1.762677 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0051236 0.7217264 0.6747253 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 360.6349052632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005223 0.000289 -0.003277 Ang= 0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.540302918071E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9985 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 -0.000062372 0.000101843 0.000131270 2 6 0.002254865 -0.001978345 -0.002779506 3 6 0.001721123 -0.000792348 -0.001215455 4 1 0.000088135 0.000051165 -0.000014635 5 1 0.000256400 0.002015228 0.001095189 6 1 0.000376425 0.000422230 0.000992799 7 1 -0.000052725 -0.000030017 -0.000084673 8 8 -0.000115717 0.000274826 0.000151341 9 8 0.000223341 0.000029703 0.000180278 10 6 0.001799092 -0.001444267 -0.000641435 11 6 0.000838295 0.000808450 0.000404249 12 6 -0.001733576 -0.000792021 0.000359555 13 6 -0.000736790 0.000739526 0.000084650 14 6 -0.001058562 -0.000358922 0.001638318 15 6 -0.003203723 0.001383193 0.002529919 16 1 -0.000029465 -0.000023970 0.000004039 17 1 0.000079661 0.000054840 -0.000071855 18 1 -0.000040490 -0.000225673 0.000022337 19 1 -0.000561276 -0.001020194 -0.001797268 20 1 0.001971308 -0.001542673 -0.001830308 21 1 -0.000751390 0.000590003 0.001108170 22 1 -0.000711302 0.001625297 -0.000891871 23 1 -0.000551258 0.000112127 0.000624892 ------------------------------------------------------------------- Cartesian Forces: Max 0.003203723 RMS 0.001105694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002372687 RMS 0.000420913 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00030 0.00197 0.00408 0.00461 0.00519 Eigenvalues --- 0.00551 0.00820 0.00883 0.00943 0.01108 Eigenvalues --- 0.01171 0.01390 0.01473 0.01624 0.01730 Eigenvalues --- 0.02091 0.02254 0.02273 0.02548 0.02856 Eigenvalues --- 0.02896 0.03067 0.03622 0.04492 0.04716 Eigenvalues --- 0.04793 0.05200 0.05489 0.05683 0.05838 Eigenvalues --- 0.06013 0.07257 0.07691 0.08586 0.08899 Eigenvalues --- 0.09871 0.10189 0.10671 0.13089 0.19160 Eigenvalues --- 0.19905 0.21186 0.22529 0.22883 0.23390 Eigenvalues --- 0.23978 0.24877 0.25135 0.26214 0.26486 Eigenvalues --- 0.26548 0.27599 0.28433 0.28813 0.29210 Eigenvalues --- 0.31336 0.32415 0.33189 0.38428 0.42021 Eigenvalues --- 0.56010 0.57078 0.66278 Eigenvectors required to have negative eigenvalues: R14 D33 R12 D36 D35 1 -0.54854 0.24334 -0.20986 0.18010 0.17736 D37 D13 D26 D41 D23 1 0.17026 -0.16894 -0.16799 0.15600 0.15396 RFO step: Lambda0=3.779930256D-04 Lambda=-3.16645730D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.03217712 RMS(Int)= 0.00135788 Iteration 2 RMS(Cart)= 0.00136021 RMS(Int)= 0.00025254 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00025254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07384 0.00000 0.00000 -0.00008 -0.00008 2.07375 R2 2.07314 -0.00001 0.00000 0.00005 0.00005 2.07319 R3 2.75539 0.00003 0.00000 0.00044 0.00047 2.75586 R4 2.75787 -0.00015 0.00000 0.00018 0.00024 2.75811 R5 2.54252 0.00018 0.00000 0.00501 0.00517 2.54769 R6 2.01999 0.00015 0.00000 0.00731 0.00761 2.02760 R7 2.64994 0.00023 0.00000 -0.00049 -0.00049 2.64946 R8 5.87752 0.00237 0.00000 0.12969 0.12941 6.00693 R9 2.02053 0.00046 0.00000 0.00131 0.00132 2.02185 R10 2.65355 0.00006 0.00000 -0.00117 -0.00121 2.65234 R11 5.35610 0.00094 0.00000 0.07710 0.07670 5.43280 R12 5.97789 -0.00008 0.00000 0.02865 0.02904 6.00693 R13 5.53938 0.00132 0.00000 0.05522 0.05562 5.59501 R14 5.31922 0.00058 0.00000 0.21978 0.21926 5.53848 R15 2.77762 -0.00036 0.00000 -0.00116 -0.00121 2.77641 R16 2.53832 0.00100 0.00000 -0.00384 -0.00374 2.53458 R17 2.05297 -0.00002 0.00000 0.00003 0.00003 2.05300 R18 2.53876 0.00092 0.00000 -0.00348 -0.00355 2.53521 R19 2.05379 -0.00007 0.00000 0.00016 0.00016 2.05395 R20 2.84652 0.00082 0.00000 -0.00064 -0.00058 2.84594 R21 2.04976 0.00022 0.00000 -0.00003 -0.00003 2.04974 R22 2.90869 0.00049 0.00000 -0.00357 -0.00351 2.90519 R23 2.09537 0.00096 0.00000 0.00360 0.00368 2.09905 R24 2.08705 0.00011 0.00000 0.00002 0.00002 2.08707 R25 2.84386 0.00080 0.00000 0.00395 0.00421 2.84807 R26 2.08131 0.00006 0.00000 -0.00111 -0.00124 2.08008 R27 2.10823 0.00004 0.00000 -0.00102 -0.00102 2.10721 R28 2.04798 0.00027 0.00000 0.00063 0.00063 2.04862 A1 2.03272 0.00000 0.00000 0.00019 0.00019 2.03291 A2 1.89158 0.00005 0.00000 -0.00090 -0.00093 1.89065 A3 1.89105 -0.00001 0.00000 -0.00018 -0.00018 1.89086 A4 1.89257 0.00000 0.00000 0.00031 0.00031 1.89288 A5 1.89161 -0.00001 0.00000 -0.00001 -0.00004 1.89157 A6 1.85672 -0.00004 0.00000 0.00067 0.00072 1.85744 A7 2.36191 0.00010 0.00000 0.00515 0.00515 2.36706 A8 1.93303 -0.00003 0.00000 -0.00151 -0.00162 1.93140 A9 1.89104 0.00002 0.00000 0.00013 -0.00005 1.89099 A10 1.98801 -0.00006 0.00000 -0.00314 -0.00329 1.98472 A11 1.74049 0.00024 0.00000 0.00412 0.00451 1.74500 A12 2.37878 -0.00017 0.00000 -0.00399 -0.00463 2.37415 A13 1.92991 -0.00015 0.00000 0.00037 0.00049 1.93040 A14 1.97448 0.00033 0.00000 0.00372 0.00404 1.97853 A15 2.36077 0.00077 0.00000 0.03203 0.03159 2.39237 A16 0.73599 0.00008 0.00000 -0.00509 -0.00501 0.73098 A17 1.77844 0.00056 0.00000 0.01627 0.01528 1.79372 A18 1.46926 0.00062 0.00000 -0.01446 -0.01437 1.45489 A19 0.76211 0.00005 0.00000 -0.01767 -0.01768 0.74444 A20 1.85285 0.00016 0.00000 -0.00011 -0.00020 1.85266 A21 1.85191 0.00006 0.00000 0.00075 0.00077 1.85268 A22 2.09249 -0.00008 0.00000 0.00091 0.00091 2.09341 A23 2.04369 0.00004 0.00000 -0.00087 -0.00091 2.04279 A24 2.14499 0.00005 0.00000 0.00061 0.00058 2.14557 A25 2.09419 0.00038 0.00000 0.00138 0.00115 2.09534 A26 2.04590 -0.00023 0.00000 -0.00218 -0.00208 2.04382 A27 2.14253 -0.00014 0.00000 0.00104 0.00115 2.14368 A28 1.47965 -0.00035 0.00000 -0.05050 -0.05034 1.42931 A29 1.65071 -0.00002 0.00000 0.04590 0.04562 1.69634 A30 1.58575 0.00022 0.00000 -0.00085 -0.00075 1.58499 A31 2.10934 -0.00012 0.00000 0.00255 0.00291 2.11225 A32 2.14434 0.00004 0.00000 -0.00274 -0.00303 2.14131 A33 2.02950 0.00009 0.00000 0.00017 0.00005 2.02955 A34 1.92051 -0.00006 0.00000 -0.00042 -0.00089 1.91962 A35 1.90000 -0.00031 0.00000 0.00242 0.00263 1.90263 A36 1.94435 0.00018 0.00000 -0.00075 -0.00053 1.94382 A37 1.91236 0.00024 0.00000 -0.00713 -0.00693 1.90543 A38 1.93055 -0.00007 0.00000 0.00496 0.00515 1.93570 A39 1.85461 0.00002 0.00000 0.00076 0.00042 1.85502 A40 1.92038 0.00029 0.00000 0.00882 0.00897 1.92935 A41 1.96770 -0.00039 0.00000 -0.01998 -0.02039 1.94731 A42 1.88916 0.00009 0.00000 0.00790 0.00795 1.89711 A43 1.96456 -0.00012 0.00000 0.00159 0.00185 1.96641 A44 1.87452 0.00003 0.00000 -0.00160 -0.00184 1.87267 A45 1.84202 0.00012 0.00000 0.00419 0.00435 1.84637 A46 1.36533 -0.00030 0.00000 -0.03424 -0.03442 1.33091 A47 1.73943 -0.00017 0.00000 -0.00909 -0.00926 1.73017 A48 1.65520 0.00021 0.00000 0.02825 0.02855 1.68375 A49 1.69389 -0.00041 0.00000 -0.04518 -0.04526 1.64863 A50 1.47563 -0.00003 0.00000 -0.01163 -0.01147 1.46415 A51 1.57383 0.00020 0.00000 0.04199 0.04197 1.61580 A52 2.08225 0.00006 0.00000 0.00488 0.00441 2.08666 A53 2.15489 -0.00007 0.00000 -0.00205 -0.00175 2.15314 A54 2.04521 0.00002 0.00000 -0.00216 -0.00212 2.04309 A55 1.96785 0.00024 0.00000 -0.03155 -0.03157 1.93629 A56 1.31954 0.00055 0.00000 0.00574 0.00561 1.32516 D1 2.00640 0.00008 0.00000 0.00563 0.00562 2.01202 D2 -2.05521 0.00012 0.00000 0.00547 0.00544 -2.04977 D3 -0.02384 0.00009 0.00000 0.00595 0.00592 -0.01791 D4 -2.00650 -0.00012 0.00000 -0.00467 -0.00470 -2.01120 D5 2.05612 -0.00011 0.00000 -0.00477 -0.00479 2.05133 D6 0.02409 -0.00008 0.00000 -0.00547 -0.00550 0.01859 D7 -0.01876 0.00013 0.00000 0.00305 0.00310 -0.01567 D8 3.11660 0.00062 0.00000 0.02755 0.02758 -3.13901 D9 -3.13488 -0.00048 0.00000 -0.02368 -0.02375 3.12455 D10 0.00048 0.00002 0.00000 0.00083 0.00073 0.00121 D11 1.25603 -0.00075 0.00000 -0.02784 -0.02823 1.22781 D12 -1.89179 -0.00026 0.00000 -0.00334 -0.00375 -1.89554 D13 1.36658 -0.00110 0.00000 0.00330 0.00304 1.36962 D14 -1.80106 -0.00047 0.00000 0.03065 0.03050 -1.77056 D15 -0.01571 0.00004 0.00000 0.00301 0.00309 -0.01262 D16 -3.13771 -0.00043 0.00000 -0.01767 -0.01755 3.12793 D17 1.97369 0.00017 0.00000 0.00464 0.00467 1.97836 D18 0.47924 0.00011 0.00000 -0.03934 -0.03912 0.44012 D19 -1.58274 0.00005 0.00000 -0.04286 -0.04294 -1.62568 D20 2.62962 0.00001 0.00000 -0.04570 -0.04579 2.58383 D21 -1.54227 0.00002 0.00000 -0.03956 -0.03934 -1.58161 D22 2.67893 -0.00003 0.00000 -0.04308 -0.04315 2.63577 D23 0.60811 -0.00007 0.00000 -0.04592 -0.04601 0.56209 D24 -0.95406 0.00048 0.00000 0.06752 0.06756 -0.88650 D25 -0.25361 0.00059 0.00000 0.03496 0.03421 -0.21940 D26 2.19388 -0.00002 0.00000 0.04258 0.04260 2.23648 D27 2.89433 0.00008 0.00000 0.01002 0.00925 2.90358 D28 0.01498 -0.00007 0.00000 -0.00431 -0.00424 0.01074 D29 -3.13129 0.00030 0.00000 0.01407 0.01424 -3.11705 D30 2.54958 -0.00003 0.00000 0.00608 0.00666 2.55624 D31 0.47401 -0.00010 0.00000 0.00035 0.00019 0.47420 D32 -1.57321 -0.00010 0.00000 0.00643 0.00630 -1.56691 D33 -0.34881 0.00070 0.00000 -0.04075 -0.04143 -0.39024 D34 -0.69580 0.00007 0.00000 -0.00001 0.00012 -0.69568 D35 -0.94698 0.00024 0.00000 -0.05809 -0.05798 -1.00496 D36 1.15825 0.00010 0.00000 -0.06019 -0.06102 1.09724 D37 -3.09245 0.00021 0.00000 -0.05750 -0.05796 3.13277 D38 -2.13795 -0.00010 0.00000 -0.00403 -0.00316 -2.14111 D39 -0.03272 -0.00024 0.00000 -0.00613 -0.00620 -0.03892 D40 1.99976 -0.00013 0.00000 -0.00345 -0.00314 1.99661 D41 -1.94177 0.00023 0.00000 -0.04473 -0.04520 -1.98697 D42 0.04805 0.00034 0.00000 0.00811 0.00801 0.05607 D43 0.27120 -0.00011 0.00000 -0.00041 -0.00047 0.27073 D44 -2.90557 0.00008 0.00000 0.00721 0.00716 -2.89841 D45 -2.80433 -0.00030 0.00000 -0.01107 -0.01100 -2.81533 D46 0.30208 -0.00011 0.00000 -0.00344 -0.00337 0.29871 D47 -1.50657 -0.00016 0.00000 -0.00066 -0.00018 -1.50675 D48 -1.38648 -0.00027 0.00000 0.00735 0.00745 -1.37903 D49 0.14394 -0.00053 0.00000 -0.03069 -0.03077 0.11317 D50 -3.04283 -0.00023 0.00000 -0.01273 -0.01258 -3.05541 D51 1.56497 0.00005 0.00000 0.01059 0.01093 1.57591 D52 1.68506 -0.00007 0.00000 0.01859 0.01857 1.70363 D53 -3.06770 -0.00032 0.00000 -0.01945 -0.01965 -3.08735 D54 0.02871 -0.00002 0.00000 -0.00148 -0.00147 0.02725 D55 1.56090 0.00016 0.00000 0.04501 0.04488 1.60578 D56 -0.04868 0.00038 0.00000 0.02164 0.02170 -0.02698 D57 3.09051 0.00018 0.00000 0.01148 0.01163 3.10214 D58 -1.54350 -0.00004 0.00000 0.03701 0.03686 -1.50664 D59 3.13011 0.00018 0.00000 0.01364 0.01368 -3.13939 D60 -0.01388 -0.00002 0.00000 0.00348 0.00361 -0.01027 D61 -2.03536 0.00034 0.00000 0.02020 0.02041 -2.01495 D62 0.06063 0.00041 0.00000 0.01271 0.01301 0.07364 D63 2.10013 0.00035 0.00000 0.01468 0.01482 2.11495 D64 -0.52312 -0.00008 0.00000 -0.01130 -0.01111 -0.53423 D65 1.57287 -0.00001 0.00000 -0.01879 -0.01851 1.55436 D66 -2.67081 -0.00008 0.00000 -0.01682 -0.01670 -2.68751 D67 2.62073 0.00010 0.00000 -0.00177 -0.00166 2.61907 D68 -1.56648 0.00017 0.00000 -0.00927 -0.00905 -1.57553 D69 0.47303 0.00011 0.00000 -0.00729 -0.00724 0.46579 D70 0.85989 -0.00048 0.00000 -0.01708 -0.01731 0.84258 D71 3.06869 -0.00071 0.00000 -0.02326 -0.02338 3.04531 D72 -1.18364 -0.00073 0.00000 -0.02463 -0.02484 -1.20848 D73 -1.22859 -0.00022 0.00000 -0.01535 -0.01571 -1.24430 D74 0.98021 -0.00044 0.00000 -0.02154 -0.02177 0.95843 D75 3.01106 -0.00047 0.00000 -0.02291 -0.02324 2.98783 D76 3.01566 -0.00034 0.00000 -0.01491 -0.01505 3.00061 D77 -1.05872 -0.00057 0.00000 -0.02110 -0.02112 -1.07984 D78 0.97213 -0.00059 0.00000 -0.02247 -0.02258 0.94955 D79 -0.06825 -0.00048 0.00000 -0.01101 -0.01078 -0.07903 D80 2.03276 -0.00059 0.00000 -0.01436 -0.01444 2.01832 D81 -2.16422 -0.00054 0.00000 -0.01185 -0.01180 -2.17602 D82 0.71716 0.00029 0.00000 -0.00694 -0.00731 0.70985 D83 0.94739 0.00023 0.00000 -0.02160 -0.02177 0.92562 D84 -0.71138 0.00072 0.00000 0.03693 0.03701 -0.67437 D85 2.47258 0.00044 0.00000 0.02009 0.01996 2.49254 D86 -1.49340 0.00067 0.00000 0.01136 0.01124 -1.48216 D87 -1.26317 0.00061 0.00000 -0.00329 -0.00322 -1.26639 D88 -2.92194 0.00110 0.00000 0.05523 0.05556 -2.86638 D89 0.26202 0.00082 0.00000 0.03840 0.03851 0.30053 D90 2.76980 0.00057 0.00000 0.00639 0.00607 2.77587 D91 3.00003 0.00052 0.00000 -0.00827 -0.00839 2.99164 D92 1.34125 0.00100 0.00000 0.05026 0.05040 1.39165 D93 -1.75798 0.00072 0.00000 0.03342 0.03335 -1.72463 D94 -1.11412 -0.00025 0.00000 0.01765 0.01727 -1.09685 D95 1.07086 -0.00027 0.00000 0.01476 0.01454 1.08540 D96 3.11030 -0.00023 0.00000 0.01621 0.01594 3.12624 Item Value Threshold Converged? Maximum Force 0.002373 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.166676 0.001800 NO RMS Displacement 0.032858 0.001200 NO Predicted change in Energy=-9.577781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.070053 0.313179 0.011645 2 6 0 1.075580 0.224060 -1.105709 3 6 0 1.344923 -1.024416 -0.674022 4 1 0 3.093966 0.677068 1.046662 5 1 0 0.280608 0.690887 -1.654648 6 1 0 0.857980 -1.976097 -0.717782 7 1 0 4.021190 0.329998 -0.534845 8 8 0 2.565535 -1.055096 0.018177 9 8 0 2.097800 1.107944 -0.732199 10 6 0 -0.762346 0.468966 1.431883 11 6 0 -1.177835 -0.937065 1.336854 12 6 0 -1.866108 -1.363455 0.267133 13 6 0 -2.255633 -0.413246 -0.834424 14 6 0 -2.471986 0.996397 -0.260343 15 6 0 -1.320183 1.387597 0.629470 16 1 0 0.036675 0.701796 2.130184 17 1 0 -0.879996 -1.597276 2.147266 18 1 0 -2.163008 -2.398434 0.136034 19 1 0 -1.440292 -0.379073 -1.587991 20 1 0 -2.662319 1.732658 -1.056144 21 1 0 -1.002187 2.423504 0.597742 22 1 0 -3.390892 0.987955 0.371294 23 1 0 -3.156509 -0.763821 -1.368547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287869 0.000000 3 C 2.288094 1.348180 0.000000 4 H 1.097383 2.985264 2.985792 0.000000 5 H 3.271116 1.072959 2.244250 3.900288 0.000000 6 H 3.265902 2.244667 1.069919 3.892580 2.885114 7 H 1.097085 3.002288 3.002702 1.865842 3.921244 8 O 1.458341 2.262593 1.403558 2.082646 3.326814 9 O 1.459531 1.402032 2.262115 2.083830 2.080152 10 C 4.090064 3.142820 3.332507 3.881087 3.265528 11 C 4.622103 3.520256 3.227314 4.575797 3.704912 12 C 5.219392 3.613644 3.363248 5.419754 3.538637 13 C 5.441181 3.402459 3.655579 5.774554 2.885203 14 C 5.590614 3.727784 4.338618 5.726260 3.100677 15 C 4.561826 3.178733 3.823569 4.490391 2.874914 16 H 3.720298 3.431990 3.543288 3.243711 3.792700 17 H 4.879918 4.209915 3.638419 4.709176 4.586638 18 H 5.895188 4.348316 3.853530 6.158225 4.326859 19 H 4.835417 2.631724 3.001537 5.349423 2.027499 20 H 6.001265 4.031155 4.879083 6.218591 3.178728 21 H 4.623864 3.472235 4.360557 4.475493 3.117817 22 H 6.506034 4.765967 5.250738 6.527339 4.203880 23 H 6.467993 4.353799 4.562144 6.854038 3.743235 6 7 8 9 10 6 H 0.000000 7 H 3.918857 0.000000 8 O 2.074999 2.084047 0.000000 9 O 3.323954 2.084126 2.336789 0.000000 10 C 3.636598 5.173929 3.923788 3.643072 0.000000 11 C 3.073379 5.669089 3.970599 4.380961 1.469212 12 C 2.960750 6.178287 4.449328 4.776928 2.435713 13 C 3.485784 6.327770 4.937870 4.612683 2.853831 14 C 4.487053 6.533053 5.446358 4.595436 2.462657 15 C 4.227756 5.568161 4.630252 3.689845 1.341243 16 H 3.994566 4.808012 3.733949 3.550553 1.086401 17 H 3.372323 5.910138 4.086399 4.947403 2.189742 18 H 3.167607 6.792550 4.917069 5.585964 3.444280 19 H 2.930837 5.607110 4.368459 3.932135 3.209115 20 H 5.124632 6.848978 6.021312 4.811854 3.375958 21 H 4.954525 5.558762 5.016492 3.620685 2.138583 22 H 5.293826 7.496196 6.306962 5.599806 2.881571 23 H 4.243728 7.308274 5.894882 5.613929 3.885124 11 12 13 14 15 11 C 0.000000 12 C 1.341578 0.000000 13 C 2.480017 1.506006 0.000000 14 C 2.822080 2.492833 1.537359 0.000000 15 C 2.434072 2.828004 2.502217 1.507135 0.000000 16 H 2.188669 3.369985 3.909846 3.477756 2.136241 17 H 1.086902 2.135882 3.490671 3.880484 3.377416 18 H 2.132636 1.084675 2.211638 3.431831 3.909970 19 H 2.989140 2.142851 1.110771 2.172317 2.837725 20 H 3.880406 3.459903 2.195326 1.100730 2.182130 21 H 3.445368 3.898297 3.416047 2.221093 1.084081 22 H 3.087981 2.804450 2.169316 1.115089 2.124666 23 H 3.356242 2.167982 1.104431 2.189761 3.463057 16 17 18 19 20 16 H 0.000000 17 H 2.475138 0.000000 18 H 4.292629 2.516551 0.000000 19 H 4.144216 3.968639 2.751800 0.000000 20 H 4.301154 4.952471 4.328571 2.497122 0.000000 21 H 2.528219 4.310758 4.981142 3.581034 2.443081 22 H 3.863132 4.017722 3.609803 3.084218 1.767196 23 H 4.958384 4.270609 2.433674 1.772453 2.564026 21 22 23 21 H 0.000000 22 H 2.796067 0.000000 23 H 4.320467 2.480061 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.990494 0.307163 0.382389 2 6 0 1.118710 0.404049 -0.929627 3 6 0 1.358356 -0.898074 -0.675393 4 1 0 2.906668 0.502744 1.458943 5 1 0 0.377043 0.955069 -1.475106 6 1 0 0.889498 -1.828850 -0.917372 7 1 0 3.991166 0.406240 -0.056285 8 8 0 2.504053 -1.042842 0.122351 9 8 0 2.088021 1.213539 -0.320645 10 6 0 -0.966105 0.252284 1.417250 11 6 0 -1.353384 -1.119312 1.060429 12 6 0 -1.926350 -1.368377 -0.126798 13 6 0 -2.215176 -0.254368 -1.098198 14 6 0 -2.504403 1.047669 -0.333660 15 6 0 -1.451879 1.288515 0.717835 16 1 0 -0.243589 0.368488 2.220203 17 1 0 -1.130144 -1.900567 1.782343 18 1 0 -2.196425 -2.368380 -0.448626 19 1 0 -1.329147 -0.104857 -1.751199 20 1 0 -2.623037 1.901262 -1.018431 21 1 0 -1.144572 2.315089 0.881972 22 1 0 -3.481605 0.943270 0.193218 23 1 0 -3.054029 -0.512370 -1.768667 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0137776 0.7062041 0.6605201 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 359.5793077857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000886 0.000218 -0.002526 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.548930157262E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9985 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 -0.000102868 0.000131988 0.000058858 2 6 0.001227578 -0.003840807 -0.001175696 3 6 -0.000562010 0.002466016 -0.001679411 4 1 0.000117569 0.000089474 -0.000012737 5 1 0.001888952 0.000465586 0.001555065 6 1 0.001083355 0.000665929 0.000483530 7 1 -0.000073487 -0.000051339 -0.000082134 8 8 -0.000144620 0.000367238 -0.000363801 9 8 0.000409969 -0.000199299 -0.000013823 10 6 0.002222794 -0.002253373 0.000844662 11 6 0.001605011 0.001266162 0.002076786 12 6 -0.001798540 -0.002345429 -0.001950896 13 6 0.000517359 -0.000100372 0.000815666 14 6 -0.001119120 0.000921886 0.002251567 15 6 -0.003571589 0.001904357 -0.001277819 16 1 -0.000035197 0.000103338 0.000218135 17 1 -0.000077386 -0.000054040 0.000041728 18 1 -0.000273119 -0.000408652 -0.000166479 19 1 -0.000734462 -0.001564584 -0.001192483 20 1 0.001698934 0.000156263 -0.001246073 21 1 -0.001085264 0.000585385 0.001090735 22 1 -0.000655839 0.001289603 -0.000951235 23 1 -0.000538019 0.000404669 0.000675855 ------------------------------------------------------------------- Cartesian Forces: Max 0.003840807 RMS 0.001258041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003017994 RMS 0.000551303 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00167 0.00269 0.00350 0.00512 0.00520 Eigenvalues --- 0.00551 0.00818 0.00883 0.00964 0.01102 Eigenvalues --- 0.01202 0.01389 0.01468 0.01625 0.01730 Eigenvalues --- 0.02089 0.02256 0.02275 0.02540 0.02824 Eigenvalues --- 0.02891 0.03058 0.03611 0.04413 0.04697 Eigenvalues --- 0.04788 0.05180 0.05479 0.05682 0.05780 Eigenvalues --- 0.05945 0.07255 0.07717 0.08585 0.08897 Eigenvalues --- 0.09789 0.10176 0.10644 0.13040 0.19043 Eigenvalues --- 0.19876 0.21135 0.22468 0.22837 0.23324 Eigenvalues --- 0.23975 0.24852 0.25133 0.26210 0.26488 Eigenvalues --- 0.26545 0.27585 0.28418 0.28823 0.29168 Eigenvalues --- 0.31282 0.32402 0.33142 0.38392 0.42011 Eigenvalues --- 0.55921 0.56961 0.66209 Eigenvectors required to have negative eigenvalues: R14 R12 D33 R8 D13 1 -0.55412 -0.33509 0.23432 -0.18265 -0.16446 D26 R13 D36 R11 D37 1 -0.16315 -0.14926 0.14611 -0.14538 0.13533 RFO step: Lambda0=6.750152761D-05 Lambda=-2.42244162D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05439968 RMS(Int)= 0.00216839 Iteration 2 RMS(Cart)= 0.00198950 RMS(Int)= 0.00092462 Iteration 3 RMS(Cart)= 0.00000954 RMS(Int)= 0.00092460 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07375 0.00002 0.00000 -0.00021 -0.00021 2.07354 R2 2.07319 -0.00002 0.00000 0.00018 0.00018 2.07337 R3 2.75586 -0.00037 0.00000 -0.00364 -0.00350 2.75237 R4 2.75811 -0.00064 0.00000 -0.00167 -0.00156 2.75655 R5 2.54769 -0.00245 0.00000 -0.03092 -0.03133 2.51636 R6 2.02760 -0.00132 0.00000 -0.01627 -0.01596 2.01164 R7 2.64946 0.00032 0.00000 -0.00136 -0.00144 2.64802 R8 6.00693 0.00208 0.00000 0.18567 0.18343 6.19036 R9 2.02185 0.00025 0.00000 -0.01223 -0.01150 2.01036 R10 2.65234 -0.00003 0.00000 0.00372 0.00370 2.65604 R11 5.43280 0.00044 0.00000 0.05420 0.05474 5.48754 R12 6.00693 0.00054 0.00000 -0.05807 -0.05805 5.94888 R13 5.59501 0.00112 0.00000 0.08012 0.08113 5.67614 R14 5.53848 -0.00039 0.00000 -0.01249 -0.01203 5.52645 R15 2.77641 -0.00011 0.00000 0.01463 0.01534 2.79174 R16 2.53458 0.00302 0.00000 -0.00294 -0.00288 2.53170 R17 2.05300 0.00014 0.00000 0.00188 0.00188 2.05488 R18 2.53521 0.00275 0.00000 -0.00613 -0.00560 2.52961 R19 2.05395 0.00004 0.00000 0.00043 0.00043 2.05438 R20 2.84594 0.00082 0.00000 -0.01071 -0.01072 2.83522 R21 2.04974 0.00048 0.00000 0.00052 0.00052 2.05026 R22 2.90519 0.00170 0.00000 0.01624 0.01615 2.92133 R23 2.09905 0.00014 0.00000 -0.00565 -0.00533 2.09372 R24 2.08707 -0.00002 0.00000 0.00176 0.00176 2.08883 R25 2.84807 -0.00041 0.00000 -0.00895 -0.01069 2.83739 R26 2.08008 0.00044 0.00000 -0.00488 -0.00387 2.07621 R27 2.10721 -0.00001 0.00000 -0.00091 -0.00091 2.10630 R28 2.04862 0.00021 0.00000 0.00034 0.00034 2.04896 A1 2.03291 -0.00001 0.00000 0.00013 0.00013 2.03304 A2 1.89065 0.00030 0.00000 0.00451 0.00446 1.89511 A3 1.89086 0.00017 0.00000 0.00026 0.00026 1.89113 A4 1.89288 0.00003 0.00000 -0.00094 -0.00090 1.89198 A5 1.89157 0.00007 0.00000 0.00089 0.00087 1.89245 A6 1.85744 -0.00063 0.00000 -0.00547 -0.00545 1.85199 A7 2.36706 0.00035 0.00000 0.00592 0.00180 2.36886 A8 1.93140 0.00012 0.00000 0.00546 0.00569 1.93709 A9 1.89099 0.00055 0.00000 0.00551 0.00472 1.89571 A10 1.98472 -0.00048 0.00000 -0.01147 -0.01014 1.97458 A11 1.74500 0.00018 0.00000 -0.00686 -0.00683 1.73817 A12 2.37415 0.00029 0.00000 0.01564 0.01454 2.38869 A13 1.93040 0.00008 0.00000 0.00133 0.00132 1.93172 A14 1.97853 -0.00036 0.00000 -0.01747 -0.01692 1.96161 A15 2.39237 0.00100 0.00000 0.05951 0.05726 2.44963 A16 0.73098 -0.00019 0.00000 -0.00454 -0.00485 0.72613 A17 1.79372 0.00036 0.00000 0.02269 0.02205 1.81577 A18 1.45489 0.00021 0.00000 0.06748 0.06731 1.52219 A19 0.74444 0.00002 0.00000 -0.00940 -0.00976 0.73468 A20 1.85266 0.00027 0.00000 -0.00016 -0.00032 1.85234 A21 1.85268 0.00016 0.00000 -0.00083 -0.00113 1.85155 A22 2.09341 0.00007 0.00000 0.01854 0.01701 2.11042 A23 2.04279 0.00001 0.00000 -0.00979 -0.00925 2.03354 A24 2.14557 -0.00008 0.00000 -0.00714 -0.00662 2.13895 A25 2.09534 -0.00001 0.00000 0.00658 0.00527 2.10061 A26 2.04382 0.00006 0.00000 -0.00452 -0.00412 2.03970 A27 2.14368 -0.00005 0.00000 -0.00121 -0.00082 2.14286 A28 1.42931 -0.00013 0.00000 -0.02988 -0.02999 1.39932 A29 1.69634 -0.00034 0.00000 -0.01574 -0.01622 1.68011 A30 1.58499 0.00050 0.00000 0.02622 0.02637 1.61136 A31 2.11225 -0.00047 0.00000 -0.01296 -0.01415 2.09811 A32 2.14131 0.00024 0.00000 0.01790 0.01860 2.15991 A33 2.02955 0.00023 0.00000 -0.00520 -0.00500 2.02456 A34 1.91962 0.00069 0.00000 0.03181 0.03117 1.95079 A35 1.90263 -0.00031 0.00000 -0.00678 -0.00747 1.89516 A36 1.94382 0.00003 0.00000 -0.00578 -0.00511 1.93871 A37 1.90543 -0.00017 0.00000 0.00504 0.00459 1.91002 A38 1.93570 -0.00030 0.00000 -0.01891 -0.01836 1.91734 A39 1.85502 0.00002 0.00000 -0.00655 -0.00629 1.84873 A40 1.92935 0.00000 0.00000 0.02616 0.02305 1.95240 A41 1.94731 0.00014 0.00000 -0.00067 0.00104 1.94834 A42 1.89711 0.00003 0.00000 -0.01223 -0.01061 1.88650 A43 1.96641 -0.00048 0.00000 -0.02059 -0.02014 1.94627 A44 1.87267 0.00023 0.00000 0.00781 0.00765 1.88032 A45 1.84637 0.00010 0.00000 -0.00153 -0.00196 1.84441 A46 1.33091 -0.00030 0.00000 -0.06590 -0.06499 1.26592 A47 1.73017 -0.00001 0.00000 -0.01792 -0.01801 1.71216 A48 1.68375 0.00035 0.00000 0.03569 0.03499 1.71874 A49 1.64863 -0.00061 0.00000 -0.07244 -0.07337 1.57525 A50 1.46415 0.00037 0.00000 0.00867 0.00791 1.47206 A51 1.61580 0.00030 0.00000 0.01745 0.01896 1.63475 A52 2.08666 0.00022 0.00000 0.00847 0.00651 2.09317 A53 2.15314 -0.00013 0.00000 -0.00349 -0.00280 2.15034 A54 2.04309 -0.00009 0.00000 -0.00369 -0.00383 2.03925 A55 1.93629 0.00056 0.00000 0.02688 0.02661 1.96290 A56 1.32516 0.00032 0.00000 0.05887 0.05810 1.38325 D1 2.01202 -0.00001 0.00000 0.00964 0.00961 2.02164 D2 -2.04977 0.00020 0.00000 0.01221 0.01217 -2.03760 D3 -0.01791 -0.00003 0.00000 0.00994 0.00993 -0.00798 D4 -2.01120 -0.00002 0.00000 -0.02019 -0.02024 -2.03144 D5 2.05133 -0.00016 0.00000 -0.02112 -0.02117 2.03016 D6 0.01859 0.00009 0.00000 -0.01764 -0.01774 0.00085 D7 -0.01567 0.00018 0.00000 0.03127 0.03116 0.01549 D8 -3.13901 0.00021 0.00000 0.07054 0.07110 -3.06791 D9 3.12455 0.00009 0.00000 -0.05294 -0.05396 3.07059 D10 0.00121 0.00012 0.00000 -0.01367 -0.01402 -0.01281 D11 1.22781 -0.00046 0.00000 -0.05033 -0.05111 1.17670 D12 -1.89554 -0.00043 0.00000 -0.01106 -0.01116 -1.90670 D13 1.36962 -0.00044 0.00000 -0.12899 -0.13080 1.23882 D14 -1.77056 -0.00034 0.00000 -0.04293 -0.04439 -1.81495 D15 -0.01262 -0.00013 0.00000 0.01943 0.01980 0.00719 D16 3.12793 -0.00021 0.00000 -0.04489 -0.04477 3.08315 D17 1.97836 0.00062 0.00000 0.02425 0.02380 2.00216 D18 0.44012 0.00037 0.00000 0.06580 0.06599 0.50610 D19 -1.62568 0.00016 0.00000 0.05698 0.05628 -1.56940 D20 2.58383 0.00017 0.00000 0.05593 0.05588 2.63971 D21 -1.58161 -0.00004 0.00000 0.06088 0.06110 -1.52052 D22 2.63577 -0.00026 0.00000 0.05206 0.05139 2.68717 D23 0.56209 -0.00025 0.00000 0.05101 0.05099 0.61309 D24 -0.88650 0.00019 0.00000 -0.01451 -0.01373 -0.90024 D25 -0.21940 0.00015 0.00000 -0.00124 -0.00143 -0.22083 D26 2.23648 0.00016 0.00000 -0.05441 -0.05401 2.18247 D27 2.90358 0.00013 0.00000 -0.04113 -0.04170 2.86188 D28 0.01074 -0.00005 0.00000 0.00190 0.00209 0.01283 D29 -3.11705 -0.00003 0.00000 0.03127 0.03131 -3.08574 D30 2.55624 0.00051 0.00000 0.01535 0.01381 2.57006 D31 0.47420 0.00023 0.00000 0.00085 0.00037 0.47457 D32 -1.56691 0.00035 0.00000 0.00629 0.00582 -1.56109 D33 -0.39024 0.00038 0.00000 0.12026 0.12268 -0.26756 D34 -0.69568 -0.00005 0.00000 0.01082 0.01086 -0.68482 D35 -1.00496 -0.00001 0.00000 0.06086 0.06163 -0.94332 D36 1.09724 -0.00046 0.00000 0.04730 0.04779 1.14503 D37 3.13277 -0.00018 0.00000 0.04468 0.04513 -3.10529 D38 -2.14111 0.00009 0.00000 -0.01436 -0.01390 -2.15502 D39 -0.03892 -0.00036 0.00000 -0.02792 -0.02774 -0.06666 D40 1.99661 -0.00008 0.00000 -0.03054 -0.03041 1.96621 D41 -1.98697 0.00025 0.00000 0.08379 0.08424 -1.90273 D42 0.05607 0.00054 0.00000 0.04087 0.04111 0.09718 D43 0.27073 -0.00025 0.00000 -0.01539 -0.01566 0.25507 D44 -2.89841 -0.00013 0.00000 0.01830 0.01769 -2.88072 D45 -2.81533 -0.00025 0.00000 -0.04661 -0.04663 -2.86196 D46 0.29871 -0.00014 0.00000 -0.01292 -0.01328 0.28543 D47 -1.50675 0.00019 0.00000 -0.03171 -0.03190 -1.53865 D48 -1.37903 -0.00014 0.00000 -0.06062 -0.05895 -1.43798 D49 0.11317 -0.00004 0.00000 -0.09113 -0.09177 0.02141 D50 -3.05541 -0.00007 0.00000 -0.03258 -0.03275 -3.08816 D51 1.57591 0.00020 0.00000 0.00141 0.00096 1.57687 D52 1.70363 -0.00013 0.00000 -0.02750 -0.02609 1.67754 D53 -3.08735 -0.00004 0.00000 -0.05801 -0.05891 3.13692 D54 0.02725 -0.00006 0.00000 0.00054 0.00011 0.02735 D55 1.60578 -0.00031 0.00000 0.03424 0.03384 1.63961 D56 -0.02698 0.00011 0.00000 0.06906 0.06851 0.04152 D57 3.10214 0.00017 0.00000 0.04283 0.04199 -3.13905 D58 -1.50664 -0.00043 0.00000 -0.00139 -0.00151 -1.50814 D59 -3.13939 -0.00001 0.00000 0.03342 0.03317 -3.10623 D60 -0.01027 0.00005 0.00000 0.00719 0.00665 -0.00362 D61 -2.01495 0.00064 0.00000 0.03080 0.03093 -1.98402 D62 0.07364 0.00066 0.00000 0.05200 0.05103 0.12467 D63 2.11495 0.00051 0.00000 0.03644 0.03592 2.15088 D64 -0.53423 0.00026 0.00000 -0.01440 -0.01414 -0.54837 D65 1.55436 0.00028 0.00000 0.00680 0.00597 1.56032 D66 -2.68751 0.00013 0.00000 -0.00876 -0.00914 -2.69666 D67 2.61907 0.00021 0.00000 0.01005 0.01022 2.62928 D68 -1.57553 0.00023 0.00000 0.03126 0.03032 -1.54521 D69 0.46579 0.00007 0.00000 0.01570 0.01521 0.48100 D70 0.84258 -0.00041 0.00000 -0.07706 -0.07829 0.76430 D71 3.04531 -0.00093 0.00000 -0.08461 -0.08632 2.95900 D72 -1.20848 -0.00071 0.00000 -0.09430 -0.09452 -1.30300 D73 -1.24430 -0.00034 0.00000 -0.09114 -0.09143 -1.33573 D74 0.95843 -0.00086 0.00000 -0.09869 -0.09946 0.85897 D75 2.98783 -0.00064 0.00000 -0.10838 -0.10766 2.88017 D76 3.00061 -0.00009 0.00000 -0.07519 -0.07594 2.92467 D77 -1.07984 -0.00061 0.00000 -0.08274 -0.08398 -1.16382 D78 0.94955 -0.00039 0.00000 -0.09243 -0.09218 0.85737 D79 -0.07903 -0.00075 0.00000 -0.05811 -0.05878 -0.13781 D80 2.01832 -0.00020 0.00000 -0.02045 -0.02247 1.99586 D81 -2.17602 -0.00063 0.00000 -0.04389 -0.04530 -2.22131 D82 0.70985 0.00026 0.00000 0.05964 0.05994 0.76979 D83 0.92562 0.00009 0.00000 0.06540 0.06353 0.98915 D84 -0.67437 0.00060 0.00000 0.14481 0.14461 -0.52976 D85 2.49254 0.00063 0.00000 0.08991 0.08927 2.58180 D86 -1.48216 0.00043 0.00000 0.05573 0.05612 -1.42604 D87 -1.26639 0.00027 0.00000 0.06148 0.05970 -1.20669 D88 -2.86638 0.00078 0.00000 0.14090 0.14078 -2.72560 D89 0.30053 0.00080 0.00000 0.08600 0.08544 0.38596 D90 2.77587 0.00042 0.00000 0.06411 0.06488 2.84075 D91 2.99164 0.00026 0.00000 0.06986 0.06847 3.06011 D92 1.39165 0.00077 0.00000 0.14927 0.14955 1.54120 D93 -1.72463 0.00079 0.00000 0.09437 0.09420 -1.63042 D94 -1.09685 0.00001 0.00000 -0.04396 -0.03973 -1.13658 D95 1.08540 -0.00025 0.00000 -0.02560 -0.02390 1.06150 D96 3.12624 -0.00016 0.00000 -0.02802 -0.02641 3.09983 Item Value Threshold Converged? Maximum Force 0.003018 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.212464 0.001800 NO RMS Displacement 0.054509 0.001200 NO Predicted change in Energy=-1.601036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.095045 0.272361 0.047933 2 6 0 1.126935 0.253429 -1.114081 3 6 0 1.364710 -1.001578 -0.737805 4 1 0 3.112533 0.587721 1.098762 5 1 0 0.333968 0.763853 -1.607902 6 1 0 0.865304 -1.938783 -0.800916 7 1 0 4.052201 0.301348 -0.487619 8 8 0 2.570668 -1.084723 -0.020709 9 8 0 2.140592 1.111811 -0.667722 10 6 0 -0.757382 0.497260 1.392086 11 6 0 -1.126448 -0.930907 1.310704 12 6 0 -1.874657 -1.379482 0.295398 13 6 0 -2.301091 -0.445340 -0.798467 14 6 0 -2.494975 0.997158 -0.277482 15 6 0 -1.383307 1.413824 0.641772 16 1 0 0.055306 0.750819 2.068599 17 1 0 -0.767564 -1.577264 2.107745 18 1 0 -2.179366 -2.414627 0.182503 19 1 0 -1.525406 -0.450469 -1.589566 20 1 0 -2.625084 1.711519 -1.102019 21 1 0 -1.110732 2.463250 0.636096 22 1 0 -3.445983 1.030603 0.302872 23 1 0 -3.230252 -0.797756 -1.282495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.285627 0.000000 3 C 2.287873 1.331602 0.000000 4 H 1.097269 2.991827 2.992279 0.000000 5 H 3.256823 1.064513 2.221766 3.882972 0.000000 6 H 3.252914 2.229870 1.063834 3.878406 2.870155 7 H 1.097181 2.991978 2.997135 1.865903 3.910780 8 O 1.456490 2.251773 1.405516 2.084203 3.307453 9 O 1.458704 1.401270 2.252402 2.083220 2.066132 10 C 4.086382 3.144993 3.359497 3.882069 3.203442 11 C 4.567652 3.515675 3.226027 4.507783 3.677403 12 C 5.242877 3.696293 3.421084 5.421009 3.618627 13 C 5.509062 3.512727 3.708258 5.828723 3.010128 14 C 5.646197 3.790945 4.370813 5.788422 3.134863 15 C 4.659530 3.275798 3.910114 4.593894 2.903882 16 H 3.681308 3.394885 3.558277 3.211514 3.687070 17 H 4.752230 4.161819 3.602106 4.556354 4.527719 18 H 5.920931 4.441991 3.924812 6.152870 4.430026 19 H 4.955043 2.785044 3.063002 5.460350 2.220853 20 H 6.009446 4.025397 4.838595 6.247128 3.148012 21 H 4.778544 3.599109 4.474421 4.644097 3.163959 22 H 6.589762 4.850086 5.324991 6.621458 4.243848 23 H 6.551684 4.485357 4.631620 6.915262 3.904891 6 7 8 9 10 6 H 0.000000 7 H 3.908024 0.000000 8 O 2.060681 2.081860 0.000000 9 O 3.309112 2.084115 2.329883 0.000000 10 C 3.657414 5.167569 3.946464 3.608148 0.000000 11 C 3.072756 5.618792 3.932554 4.331330 1.477327 12 C 3.003683 6.210149 4.466287 4.822485 2.444010 13 C 3.500920 6.404568 4.974711 4.708541 2.840783 14 C 4.492795 6.587399 5.482782 4.653376 2.461012 15 C 4.286907 5.661968 4.723932 3.771452 1.339717 16 H 4.015492 4.765653 3.749863 3.459218 1.087393 17 H 3.355185 5.787507 3.989575 4.836499 2.194522 18 H 3.234742 6.830667 4.936877 5.640982 3.458932 19 H 2.924473 5.734912 4.431863 4.090239 3.221536 20 H 5.059465 6.852168 5.998670 4.822855 3.344143 21 H 5.034642 5.708979 5.154824 3.754655 2.135765 22 H 5.350028 7.574923 6.385875 5.670844 2.949477 23 H 4.278720 7.407697 5.943494 5.733267 3.865945 11 12 13 14 15 11 C 0.000000 12 C 1.338612 0.000000 13 C 2.462552 1.500336 0.000000 14 C 2.848269 2.522182 1.545903 0.000000 15 C 2.451777 2.857264 2.524501 1.501481 0.000000 16 H 2.190696 3.377452 3.899162 3.474005 2.131905 17 H 1.087129 2.132926 3.475489 3.911638 3.387451 18 H 2.140770 1.084951 2.203454 3.457090 3.937216 19 H 2.966741 2.130289 1.107949 2.181113 2.911125 20 H 3.879377 3.474220 2.202080 1.098682 2.161351 21 H 3.460585 3.932715 3.454681 2.213635 1.084263 22 H 3.200545 2.877087 2.168440 1.114606 2.125169 23 H 3.341916 2.160044 1.105360 2.184582 3.464837 16 17 18 19 20 16 H 0.000000 17 H 2.469539 0.000000 18 H 4.309427 2.530003 0.000000 19 H 4.162201 3.938794 2.725033 0.000000 20 H 4.261485 4.956719 4.344392 2.474104 0.000000 21 H 2.518756 4.313847 5.014121 3.689890 2.424748 22 H 3.931296 4.151200 3.672658 3.076282 1.763871 23 H 4.941944 4.262182 2.421746 1.766748 2.587520 21 22 23 21 H 0.000000 22 H 2.759876 0.000000 23 H 4.336763 2.429573 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.006921 0.306462 0.385527 2 6 0 1.158868 0.386990 -0.956973 3 6 0 1.382676 -0.897296 -0.685529 4 1 0 2.918669 0.515060 1.459165 5 1 0 0.407248 0.937429 -1.472020 6 1 0 0.908733 -1.827760 -0.888896 7 1 0 4.009965 0.397287 -0.049741 8 8 0 2.516318 -1.041414 0.132738 9 8 0 2.109653 1.205087 -0.332249 10 6 0 -0.959303 0.362052 1.367614 11 6 0 -1.292815 -1.053921 1.110151 12 6 0 -1.932796 -1.404964 -0.011934 13 6 0 -2.270300 -0.369637 -1.044018 14 6 0 -2.539147 1.011647 -0.404024 15 6 0 -1.527700 1.343726 0.654816 16 1 0 -0.219376 0.553583 2.141080 17 1 0 -0.999583 -1.773762 1.870212 18 1 0 -2.206436 -2.426190 -0.255525 19 1 0 -1.422958 -0.288720 -1.753254 20 1 0 -2.603307 1.803889 -1.162533 21 1 0 -1.275032 2.390765 0.779287 22 1 0 -3.541471 0.978499 0.082385 23 1 0 -3.142646 -0.679826 -1.647852 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0149691 0.6954324 0.6480084 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 358.6830628195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999628 0.027044 -0.001659 -0.003238 Ang= 3.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.556094588574E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9985 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 0.000706509 0.000411367 -0.000094610 2 6 -0.004857155 0.014208430 -0.002862169 3 6 0.004174399 -0.015304264 0.006227147 4 1 0.000058949 -0.000041156 -0.000004049 5 1 -0.001025050 0.002618581 -0.002839165 6 1 -0.000751497 -0.002932843 -0.001465511 7 1 0.000122216 0.000069375 -0.000001440 8 8 0.001581684 -0.000929202 0.000543352 9 8 0.002718960 0.002066528 -0.000453952 10 6 0.002028106 -0.007391811 0.003813923 11 6 0.002515364 0.006644262 0.005525383 12 6 -0.000559448 -0.000847539 -0.002971093 13 6 -0.002979534 0.005273211 -0.002272431 14 6 -0.004011366 -0.003775217 0.002917718 15 6 0.001345773 -0.001809549 -0.004437850 16 1 -0.000423672 -0.000099876 0.000451817 17 1 0.000131587 0.000408708 0.000149145 18 1 0.000503178 -0.000413482 0.000876195 19 1 0.000463777 -0.000579395 -0.001639578 20 1 0.000814290 -0.000100728 -0.003157341 21 1 -0.001413958 0.000888435 0.001756919 22 1 -0.000429232 0.001312386 -0.000329879 23 1 -0.000713881 0.000323780 0.000267468 ------------------------------------------------------------------- Cartesian Forces: Max 0.015304264 RMS 0.003533476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014581615 RMS 0.001612736 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00262 0.00070 0.00389 0.00488 0.00539 Eigenvalues --- 0.00557 0.00825 0.00885 0.01030 0.01141 Eigenvalues --- 0.01232 0.01390 0.01478 0.01635 0.01733 Eigenvalues --- 0.02087 0.02268 0.02278 0.02561 0.02882 Eigenvalues --- 0.02906 0.03062 0.03621 0.04354 0.04691 Eigenvalues --- 0.04790 0.05188 0.05469 0.05681 0.05766 Eigenvalues --- 0.06042 0.07254 0.07788 0.08582 0.08895 Eigenvalues --- 0.09665 0.10123 0.10581 0.12961 0.19222 Eigenvalues --- 0.20029 0.21245 0.22505 0.22875 0.23303 Eigenvalues --- 0.23972 0.24909 0.25140 0.26214 0.26504 Eigenvalues --- 0.26596 0.27558 0.28408 0.29034 0.29163 Eigenvalues --- 0.31294 0.32383 0.33120 0.38534 0.42044 Eigenvalues --- 0.56048 0.56976 0.66279 Eigenvectors required to have negative eigenvalues: R14 R12 D33 D87 D13 1 -0.39737 -0.38232 0.24479 0.17708 -0.17457 D91 D26 D86 D36 D90 1 0.17275 -0.15229 0.14735 0.14529 0.14303 RFO step: Lambda0=5.971521398D-04 Lambda=-3.22866604D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.513 Iteration 1 RMS(Cart)= 0.03065029 RMS(Int)= 0.00228403 Iteration 2 RMS(Cart)= 0.00211102 RMS(Int)= 0.00018993 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00018991 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07354 -0.00001 0.00000 -0.00007 -0.00007 2.07347 R2 2.07337 0.00011 0.00000 0.00033 0.00033 2.07370 R3 2.75237 0.00262 0.00000 0.00125 0.00121 2.75358 R4 2.75655 0.00208 0.00000 -0.00098 -0.00100 2.75555 R5 2.51636 0.01458 0.00000 0.01785 0.01798 2.53435 R6 2.01164 0.00212 0.00000 0.00261 0.00270 2.01434 R7 2.64802 0.00235 0.00000 0.00278 0.00281 2.65082 R8 6.19036 -0.00003 0.00000 0.07660 0.07637 6.26673 R9 2.01036 0.00188 0.00000 0.00436 0.00445 2.01481 R10 2.65604 0.00134 0.00000 -0.00119 -0.00119 2.65485 R11 5.48754 0.00134 0.00000 0.07077 0.07041 5.55795 R12 5.94888 -0.00068 0.00000 0.07518 0.07543 6.02431 R13 5.67614 0.00066 0.00000 0.05116 0.05166 5.72780 R14 5.52645 0.00270 0.00000 0.23522 0.23488 5.76134 R15 2.79174 -0.00571 0.00000 -0.01011 -0.01008 2.78166 R16 2.53170 0.00507 0.00000 0.00774 0.00783 2.53953 R17 2.05488 -0.00006 0.00000 -0.00073 -0.00073 2.05414 R18 2.52961 0.00526 0.00000 0.00768 0.00769 2.53730 R19 2.05438 -0.00009 0.00000 -0.00034 -0.00034 2.05403 R20 2.83522 0.00308 0.00000 0.00132 0.00137 2.83659 R21 2.05026 0.00016 0.00000 0.00060 0.00060 2.05086 R22 2.92133 -0.00200 0.00000 -0.00865 -0.00867 2.91266 R23 2.09372 0.00220 0.00000 0.00087 0.00086 2.09458 R24 2.08883 0.00038 0.00000 0.00063 0.00063 2.08946 R25 2.83739 0.00224 0.00000 -0.00393 -0.00399 2.83340 R26 2.07621 0.00236 0.00000 0.01072 0.01080 2.08701 R27 2.10630 0.00023 0.00000 -0.00173 -0.00173 2.10457 R28 2.04896 0.00050 0.00000 0.00285 0.00285 2.05181 A1 2.03304 -0.00003 0.00000 -0.00036 -0.00037 2.03268 A2 1.89511 -0.00074 0.00000 -0.00091 -0.00094 1.89417 A3 1.89113 -0.00070 0.00000 0.00073 0.00072 1.89185 A4 1.89198 -0.00048 0.00000 -0.00067 -0.00065 1.89134 A5 1.89245 -0.00051 0.00000 -0.00050 -0.00050 1.89195 A6 1.85199 0.00277 0.00000 0.00199 0.00197 1.85397 A7 2.36886 -0.00041 0.00000 0.00286 0.00270 2.37157 A8 1.93709 -0.00115 0.00000 -0.00410 -0.00421 1.93288 A9 1.89571 -0.00154 0.00000 0.00221 0.00194 1.89765 A10 1.97458 0.00161 0.00000 0.00264 0.00271 1.97729 A11 1.73817 0.00200 0.00000 0.01934 0.01963 1.75780 A12 2.38869 -0.00134 0.00000 0.00016 0.00018 2.38887 A13 1.93172 -0.00189 0.00000 -0.00187 -0.00186 1.92986 A14 1.96161 0.00323 0.00000 0.00235 0.00223 1.96384 A15 2.44963 -0.00044 0.00000 0.00668 0.00588 2.45551 A16 0.72613 0.00079 0.00000 -0.00949 -0.00938 0.71674 A17 1.81577 -0.00023 0.00000 -0.01373 -0.01412 1.80165 A18 1.52219 0.00026 0.00000 -0.02348 -0.02334 1.49885 A19 0.73468 0.00024 0.00000 -0.01982 -0.01996 0.71473 A20 1.85234 0.00049 0.00000 0.00195 0.00197 1.85430 A21 1.85155 -0.00022 0.00000 0.00212 0.00219 1.85374 A22 2.11042 -0.00072 0.00000 -0.00945 -0.00939 2.10103 A23 2.03354 0.00019 0.00000 0.00813 0.00806 2.04160 A24 2.13895 0.00054 0.00000 0.00160 0.00153 2.14049 A25 2.10061 -0.00018 0.00000 -0.00668 -0.00683 2.09378 A26 2.03970 -0.00037 0.00000 0.00477 0.00484 2.04454 A27 2.14286 0.00054 0.00000 0.00190 0.00197 2.14483 A28 1.39932 0.00075 0.00000 -0.02796 -0.02832 1.37100 A29 1.68011 0.00092 0.00000 0.05394 0.05394 1.73405 A30 1.61136 -0.00113 0.00000 -0.01054 -0.01041 1.60095 A31 2.09811 0.00071 0.00000 0.01215 0.01233 2.11044 A32 2.15991 -0.00074 0.00000 -0.00860 -0.00880 2.15111 A33 2.02456 0.00005 0.00000 -0.00308 -0.00316 2.02140 A34 1.95079 -0.00090 0.00000 -0.00052 -0.00071 1.95008 A35 1.89516 -0.00137 0.00000 -0.00607 -0.00600 1.88916 A36 1.93871 0.00078 0.00000 0.00125 0.00139 1.94010 A37 1.91002 0.00225 0.00000 0.00639 0.00655 1.91658 A38 1.91734 -0.00084 0.00000 -0.00173 -0.00170 1.91564 A39 1.84873 0.00017 0.00000 0.00084 0.00061 1.84934 A40 1.95240 -0.00035 0.00000 -0.00483 -0.00474 1.94766 A41 1.94834 -0.00026 0.00000 -0.00828 -0.00854 1.93980 A42 1.88650 0.00027 0.00000 0.01348 0.01352 1.90001 A43 1.94627 0.00033 0.00000 -0.00232 -0.00238 1.94389 A44 1.88032 0.00024 0.00000 0.00576 0.00570 1.88602 A45 1.84441 -0.00021 0.00000 -0.00243 -0.00229 1.84211 A46 1.26592 0.00154 0.00000 -0.02190 -0.02199 1.24393 A47 1.71216 0.00000 0.00000 0.00850 0.00840 1.72056 A48 1.71874 -0.00018 0.00000 0.04569 0.04598 1.76472 A49 1.57525 0.00199 0.00000 -0.02751 -0.02755 1.54770 A50 1.47206 -0.00046 0.00000 0.00363 0.00372 1.47578 A51 1.63475 -0.00021 0.00000 0.05557 0.05586 1.69061 A52 2.09317 0.00096 0.00000 0.01729 0.01726 2.11043 A53 2.15034 -0.00058 0.00000 -0.00401 -0.00381 2.14653 A54 2.03925 -0.00034 0.00000 -0.01235 -0.01303 2.02622 A55 1.96290 0.00028 0.00000 -0.02976 -0.02976 1.93314 A56 1.38325 0.00053 0.00000 -0.00106 -0.00117 1.38208 D1 2.02164 0.00054 0.00000 0.00406 0.00406 2.02569 D2 -2.03760 -0.00032 0.00000 0.00253 0.00253 -2.03507 D3 -0.00798 0.00029 0.00000 0.00264 0.00265 -0.00533 D4 -2.03144 -0.00042 0.00000 0.00099 0.00096 -2.03048 D5 2.03016 0.00043 0.00000 0.00129 0.00127 2.03143 D6 0.00085 -0.00020 0.00000 0.00130 0.00124 0.00210 D7 0.01549 -0.00039 0.00000 0.00050 0.00049 0.01598 D8 -3.06791 -0.00059 0.00000 -0.01566 -0.01559 -3.08350 D9 3.07059 0.00042 0.00000 0.02335 0.02313 3.09373 D10 -0.01281 0.00022 0.00000 0.00719 0.00705 -0.00576 D11 1.17670 -0.00058 0.00000 0.00146 0.00108 1.17778 D12 -1.90670 -0.00078 0.00000 -0.01471 -0.01500 -1.92171 D13 1.23882 -0.00082 0.00000 0.04370 0.04338 1.28220 D14 -1.81495 -0.00155 0.00000 0.02074 0.02057 -1.79438 D15 0.00719 -0.00001 0.00000 -0.00518 -0.00506 0.00213 D16 3.08315 0.00053 0.00000 0.01225 0.01219 3.09534 D17 2.00216 -0.00118 0.00000 0.00546 0.00541 2.00757 D18 0.50610 0.00016 0.00000 -0.02182 -0.02177 0.48433 D19 -1.56940 -0.00082 0.00000 -0.03781 -0.03782 -1.60722 D20 2.63971 -0.00043 0.00000 -0.03824 -0.03856 2.60115 D21 -1.52052 0.00108 0.00000 -0.02690 -0.02692 -1.54743 D22 2.68717 0.00009 0.00000 -0.04289 -0.04296 2.64420 D23 0.61309 0.00048 0.00000 -0.04332 -0.04371 0.56938 D24 -0.90024 0.00055 0.00000 0.03617 0.03600 -0.86423 D25 -0.22083 0.00103 0.00000 0.00890 0.00870 -0.21213 D26 2.18247 0.00063 0.00000 0.05243 0.05221 2.23468 D27 2.86188 0.00111 0.00000 0.02516 0.02491 2.88679 D28 0.01283 -0.00034 0.00000 -0.00603 -0.00595 0.00688 D29 -3.08574 -0.00037 0.00000 -0.01793 -0.01781 -3.10355 D30 2.57006 0.00064 0.00000 0.02393 0.02406 2.59411 D31 0.47457 -0.00013 0.00000 0.00364 0.00367 0.47824 D32 -1.56109 0.00020 0.00000 0.02035 0.02010 -1.54099 D33 -0.26756 -0.00027 0.00000 -0.06306 -0.06343 -0.33099 D34 -0.68482 0.00061 0.00000 -0.00089 -0.00090 -0.68572 D35 -0.94332 0.00047 0.00000 -0.04483 -0.04445 -0.98777 D36 1.14503 0.00109 0.00000 -0.04065 -0.04075 1.10428 D37 -3.10529 0.00107 0.00000 -0.03988 -0.03992 3.13798 D38 -2.15502 -0.00041 0.00000 -0.01030 -0.00994 -2.16496 D39 -0.06666 0.00020 0.00000 -0.00612 -0.00625 -0.07291 D40 1.96621 0.00019 0.00000 -0.00535 -0.00541 1.96079 D41 -1.90273 0.00054 0.00000 -0.01117 -0.01167 -1.91440 D42 0.09718 -0.00029 0.00000 0.00716 0.00711 0.10428 D43 0.25507 0.00020 0.00000 0.00203 0.00208 0.25714 D44 -2.88072 0.00040 0.00000 0.00454 0.00450 -2.87622 D45 -2.86196 -0.00055 0.00000 -0.01039 -0.01022 -2.87219 D46 0.28543 -0.00034 0.00000 -0.00788 -0.00779 0.27764 D47 -1.53865 -0.00064 0.00000 0.00413 0.00461 -1.53404 D48 -1.43798 -0.00061 0.00000 0.00884 0.00930 -1.42868 D49 0.02141 -0.00005 0.00000 -0.00393 -0.00407 0.01734 D50 -3.08816 -0.00163 0.00000 -0.03934 -0.03921 -3.12737 D51 1.57687 0.00014 0.00000 0.01740 0.01770 1.59457 D52 1.67754 0.00017 0.00000 0.02211 0.02239 1.69993 D53 3.13692 0.00073 0.00000 0.00934 0.00903 -3.13723 D54 0.02735 -0.00085 0.00000 -0.02607 -0.02611 0.00124 D55 1.63961 0.00092 0.00000 0.03824 0.03805 1.67766 D56 0.04152 -0.00048 0.00000 -0.00669 -0.00674 0.03478 D57 -3.13905 0.00021 0.00000 0.00819 0.00820 -3.13085 D58 -1.50814 0.00069 0.00000 0.03558 0.03548 -1.47266 D59 -3.10623 -0.00070 0.00000 -0.00934 -0.00931 -3.11553 D60 -0.00362 -0.00001 0.00000 0.00553 0.00564 0.00202 D61 -1.98402 -0.00180 0.00000 0.01017 0.01031 -1.97371 D62 0.12467 -0.00047 0.00000 0.01376 0.01404 0.13871 D63 2.15088 -0.00064 0.00000 0.01188 0.01201 2.16288 D64 -0.54837 -0.00039 0.00000 0.00908 0.00924 -0.53913 D65 1.56032 0.00094 0.00000 0.01267 0.01297 1.57329 D66 -2.69666 0.00077 0.00000 0.01079 0.01093 -2.68572 D67 2.62928 -0.00101 0.00000 -0.00452 -0.00449 2.62479 D68 -1.54521 0.00033 0.00000 -0.00093 -0.00076 -1.54597 D69 0.48100 0.00015 0.00000 -0.00281 -0.00280 0.47820 D70 0.76430 0.00004 0.00000 -0.01645 -0.01652 0.74777 D71 2.95900 0.00001 0.00000 -0.02975 -0.02983 2.92916 D72 -1.30300 -0.00023 0.00000 -0.02921 -0.02933 -1.33233 D73 -1.33573 0.00083 0.00000 -0.01277 -0.01292 -1.34865 D74 0.85897 0.00079 0.00000 -0.02607 -0.02623 0.83275 D75 2.88017 0.00056 0.00000 -0.02554 -0.02573 2.85444 D76 2.92467 -0.00019 0.00000 -0.01646 -0.01646 2.90821 D77 -1.16382 -0.00022 0.00000 -0.02976 -0.02976 -1.19358 D78 0.85737 -0.00046 0.00000 -0.02923 -0.02926 0.82811 D79 -0.13781 0.00057 0.00000 -0.00805 -0.00776 -0.14557 D80 1.99586 0.00000 0.00000 -0.00856 -0.00836 1.98750 D81 -2.22131 0.00027 0.00000 -0.00684 -0.00663 -2.22794 D82 0.76979 0.00076 0.00000 -0.01298 -0.01316 0.75663 D83 0.98915 0.00091 0.00000 -0.02430 -0.02447 0.96468 D84 -0.52976 -0.00101 0.00000 0.00777 0.00787 -0.52190 D85 2.58180 0.00047 0.00000 0.04108 0.04081 2.62261 D86 -1.42604 0.00112 0.00000 0.00356 0.00356 -1.42249 D87 -1.20669 0.00127 0.00000 -0.00775 -0.00774 -1.21443 D88 -2.72560 -0.00065 0.00000 0.02431 0.02459 -2.70101 D89 0.38596 0.00082 0.00000 0.05763 0.05753 0.44349 D90 2.84075 0.00105 0.00000 0.00436 0.00426 2.84502 D91 3.06011 0.00119 0.00000 -0.00696 -0.00704 3.05307 D92 1.54120 -0.00072 0.00000 0.02511 0.02529 1.56649 D93 -1.63042 0.00075 0.00000 0.05842 0.05823 -1.57219 D94 -1.13658 -0.00008 0.00000 0.02137 0.02115 -1.11543 D95 1.06150 -0.00049 0.00000 0.00676 0.00658 1.06808 D96 3.09983 -0.00015 0.00000 0.01100 0.01081 3.11064 Item Value Threshold Converged? Maximum Force 0.014582 0.000450 NO RMS Force 0.001613 0.000300 NO Maximum Displacement 0.130282 0.001800 NO RMS Displacement 0.031767 0.001200 NO Predicted change in Energy=-1.138136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.133895 0.283018 0.026064 2 6 0 1.141767 0.221979 -1.098132 3 6 0 1.400149 -1.029386 -0.690797 4 1 0 3.169791 0.628363 1.066912 5 1 0 0.341144 0.712543 -1.602696 6 1 0 0.913611 -1.977199 -0.731973 7 1 0 4.080754 0.301654 -0.528284 8 8 0 2.617964 -1.079595 0.007847 9 8 0 2.162083 1.096301 -0.695342 10 6 0 -0.768642 0.488777 1.395975 11 6 0 -1.129072 -0.934953 1.296738 12 6 0 -1.880632 -1.366569 0.271237 13 6 0 -2.326869 -0.423914 -0.808324 14 6 0 -2.522682 1.007408 -0.271081 15 6 0 -1.412412 1.406124 0.654356 16 1 0 0.037020 0.747026 2.078470 17 1 0 -0.768702 -1.593665 2.082670 18 1 0 -2.185406 -2.401200 0.150974 19 1 0 -1.558999 -0.423377 -1.607657 20 1 0 -2.637222 1.730919 -1.097581 21 1 0 -1.172688 2.464674 0.684431 22 1 0 -3.478943 1.050662 0.298129 23 1 0 -3.260892 -0.775560 -1.284247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288257 0.000000 3 C 2.289579 1.341118 0.000000 4 H 1.097230 2.994235 2.994880 0.000000 5 H 3.261413 1.065943 2.233241 3.890390 0.000000 6 H 3.257739 2.241096 1.066191 3.887839 2.884543 7 H 1.097356 2.994782 2.997286 1.865808 3.912528 8 O 1.457131 2.257530 1.404884 2.084047 3.315043 9 O 1.458176 1.402755 2.258120 2.083262 2.070357 10 C 4.141110 3.153000 3.370918 3.954620 3.205265 11 C 4.612044 3.497227 3.218100 4.580065 3.644516 12 C 5.284575 3.678797 3.435509 5.488135 3.573600 13 C 5.569193 3.540141 3.777707 5.902294 3.006801 14 C 5.710509 3.837851 4.439966 5.859877 3.172010 15 C 4.724937 3.316209 3.956216 4.666016 2.941139 16 H 3.744104 3.403959 3.561264 3.294175 3.693869 17 H 4.793937 4.130854 3.565732 4.634750 4.486900 18 H 5.959496 4.417172 3.930223 6.220557 4.376552 19 H 5.019093 2.823161 3.156649 5.533618 2.213793 20 H 6.055146 4.069109 4.907659 6.294606 3.187929 21 H 4.872343 3.682921 4.551834 4.730270 3.254628 22 H 6.662802 4.897674 5.395378 6.706342 4.280248 23 H 6.612927 4.518089 4.705519 6.989466 3.910310 6 7 8 9 10 6 H 0.000000 7 H 3.907103 0.000000 8 O 2.063455 2.082076 0.000000 9 O 3.317593 2.083428 2.331700 0.000000 10 C 3.665948 5.220577 3.981933 3.651279 0.000000 11 C 3.061780 5.657047 3.965153 4.350410 1.471993 12 C 3.031022 6.241821 4.515428 4.831516 2.438005 13 C 3.594334 6.454650 5.054446 4.740728 2.849564 14 C 4.574758 6.646023 5.555144 4.704777 2.474816 15 C 4.333493 5.726549 4.779195 3.833365 1.343862 16 H 4.011036 4.831699 3.779590 3.511683 1.087006 17 H 3.301438 5.824650 4.004831 4.852089 2.192741 18 H 3.250120 6.857957 4.983923 5.643529 3.450973 19 H 3.048768 5.787705 4.526311 4.121673 3.237050 20 H 5.147059 6.891886 6.061183 4.857763 3.354450 21 H 5.107747 5.809301 5.233416 3.859652 2.138625 22 H 5.433560 7.641531 6.464869 5.728022 2.977703 23 H 4.378974 7.458662 6.026847 5.767090 3.872138 11 12 13 14 15 11 C 0.000000 12 C 1.342679 0.000000 13 C 2.475312 1.501059 0.000000 14 C 2.858841 2.518353 1.541316 0.000000 15 C 2.444090 2.837928 2.514896 1.499369 0.000000 16 H 2.190874 3.377982 3.910582 3.484288 2.136203 17 H 1.086948 2.137580 3.486266 3.922011 3.384254 18 H 2.139743 1.085271 2.202255 3.451158 3.917478 19 H 2.980278 2.126805 1.108403 2.182262 2.912948 20 H 3.887692 3.469945 2.196199 1.104396 2.162160 21 H 3.454603 3.917950 3.450274 2.204340 1.085772 22 H 3.234467 2.897986 2.173910 1.113689 2.126923 23 H 3.351350 2.161929 1.105693 2.179549 3.454679 16 17 18 19 20 16 H 0.000000 17 H 2.475488 0.000000 18 H 4.308799 2.527966 0.000000 19 H 4.183856 3.951285 2.719734 0.000000 20 H 4.266956 4.965704 4.340211 2.462464 0.000000 21 H 2.521319 4.311425 4.998690 3.707255 2.420501 22 H 3.952695 4.185983 3.689206 3.080746 1.766140 23 H 4.949986 4.268071 2.420585 1.767786 2.589642 21 22 23 21 H 0.000000 22 H 2.732668 0.000000 23 H 4.328442 2.426221 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.041039 0.340316 0.362890 2 6 0 1.163216 0.370431 -0.944394 3 6 0 1.413851 -0.913376 -0.648390 4 1 0 2.972215 0.572760 1.433006 5 1 0 0.400636 0.900259 -1.467832 6 1 0 0.956818 -1.858445 -0.834748 7 1 0 4.034237 0.432218 -0.094606 8 8 0 2.562907 -1.020017 0.152857 9 8 0 2.120056 1.211646 -0.357422 10 6 0 -0.975108 0.340376 1.372517 11 6 0 -1.289463 -1.069738 1.090520 12 6 0 -1.932310 -1.400202 -0.040996 13 6 0 -2.300293 -0.354128 -1.052676 14 6 0 -2.580225 1.008403 -0.388747 15 6 0 -1.570263 1.322188 0.674091 16 1 0 -0.242476 0.536005 2.151338 17 1 0 -0.986909 -1.803375 1.833282 18 1 0 -2.198965 -2.420421 -0.297631 19 1 0 -1.462221 -0.256650 -1.771489 20 1 0 -2.635936 1.814447 -1.141662 21 1 0 -1.360635 2.374875 0.837821 22 1 0 -3.585686 0.976298 0.089083 23 1 0 -3.177438 -0.666621 -1.648931 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0271564 0.6814548 0.6357790 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 357.6653414607 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001717 -0.000164 -0.003060 Ang= -0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.565460373458E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9985 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 0.000371964 0.000032477 -0.000208948 2 6 -0.001215197 0.003254862 0.000065324 3 6 0.002069558 -0.004168724 0.002538028 4 1 0.000012219 -0.000042058 0.000010496 5 1 -0.000347736 0.001743411 -0.001626279 6 1 -0.000362827 -0.001142479 -0.000917115 7 1 0.000073565 0.000077922 0.000021595 8 8 0.000880312 -0.000430593 0.000050838 9 8 0.000947872 0.000857271 -0.000755131 10 6 -0.001259218 -0.001750859 0.000437454 11 6 -0.000363080 0.003352688 0.000378999 12 6 0.000302625 -0.001344729 0.001021340 13 6 -0.002252645 0.002424789 -0.001296443 14 6 -0.002797226 -0.001601793 0.000333935 15 6 0.003163626 -0.000657510 0.000847882 16 1 -0.000386032 -0.000030390 0.000114763 17 1 0.000085050 0.000248936 -0.000201855 18 1 0.000698097 -0.000473375 0.000554087 19 1 0.000316691 -0.000019737 -0.001685842 20 1 0.000895562 -0.001032331 -0.001081741 21 1 -0.000103705 0.000164317 0.001256840 22 1 -0.000251698 0.000699995 -0.000138091 23 1 -0.000477779 -0.000162089 0.000279862 ------------------------------------------------------------------- Cartesian Forces: Max 0.004168724 RMS 0.001291092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004148749 RMS 0.000619490 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00447 0.00124 0.00397 0.00483 0.00542 Eigenvalues --- 0.00573 0.00825 0.00887 0.01031 0.01132 Eigenvalues --- 0.01258 0.01390 0.01481 0.01650 0.01737 Eigenvalues --- 0.02087 0.02268 0.02279 0.02582 0.02858 Eigenvalues --- 0.02893 0.03062 0.03664 0.04344 0.04681 Eigenvalues --- 0.04779 0.05191 0.05484 0.05681 0.05741 Eigenvalues --- 0.06133 0.07253 0.07792 0.08582 0.08895 Eigenvalues --- 0.09617 0.10113 0.10566 0.12973 0.19140 Eigenvalues --- 0.20005 0.21243 0.22471 0.22857 0.23312 Eigenvalues --- 0.23971 0.24901 0.25139 0.26212 0.26504 Eigenvalues --- 0.26591 0.27551 0.28408 0.29023 0.29140 Eigenvalues --- 0.31304 0.32385 0.33099 0.38577 0.42035 Eigenvalues --- 0.55959 0.56962 0.66386 Eigenvectors required to have negative eigenvalues: R14 R12 D33 R8 D13 1 -0.46000 -0.35241 0.24269 -0.19892 -0.17131 D26 D91 D87 D36 R13 1 -0.16258 0.16111 0.16006 0.15160 -0.14064 RFO step: Lambda0=1.679661976D-05 Lambda=-1.43200230D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.822 Iteration 1 RMS(Cart)= 0.03649333 RMS(Int)= 0.00073620 Iteration 2 RMS(Cart)= 0.00068317 RMS(Int)= 0.00036261 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00036261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07347 0.00000 0.00000 0.00009 0.00009 2.07356 R2 2.07370 0.00005 0.00000 -0.00011 -0.00011 2.07360 R3 2.75358 0.00082 0.00000 0.00398 0.00404 2.75762 R4 2.75555 0.00075 0.00000 0.00166 0.00174 2.75729 R5 2.53435 0.00415 0.00000 0.01263 0.01238 2.54672 R6 2.01434 0.00134 0.00000 0.01231 0.01219 2.02653 R7 2.65082 0.00083 0.00000 0.00103 0.00103 2.65185 R8 6.26673 0.00056 0.00000 0.11360 0.11355 6.38027 R9 2.01481 0.00101 0.00000 0.00612 0.00593 2.02074 R10 2.65485 0.00069 0.00000 -0.00483 -0.00488 2.64996 R11 5.55795 0.00084 0.00000 0.09269 0.09244 5.65038 R12 6.02431 -0.00024 0.00000 -0.06307 -0.06328 5.96104 R13 5.72780 0.00077 0.00000 0.01937 0.01959 5.74739 R14 5.76134 0.00125 0.00000 0.20452 0.20451 5.96585 R15 2.78166 -0.00223 0.00000 -0.01421 -0.01429 2.76737 R16 2.53953 -0.00086 0.00000 -0.01094 -0.01100 2.52853 R17 2.05414 -0.00022 0.00000 0.00022 0.00022 2.05437 R18 2.53730 0.00043 0.00000 -0.00259 -0.00253 2.53476 R19 2.05403 -0.00027 0.00000 0.00116 0.00116 2.05519 R20 2.83659 0.00202 0.00000 0.00981 0.00997 2.84656 R21 2.05086 0.00019 0.00000 -0.00039 -0.00039 2.05047 R22 2.91266 -0.00048 0.00000 -0.00264 -0.00227 2.91039 R23 2.09458 0.00160 0.00000 0.00513 0.00543 2.10001 R24 2.08946 0.00033 0.00000 0.00158 0.00158 2.09104 R25 2.83340 0.00254 0.00000 0.01268 0.01276 2.84616 R26 2.08701 0.00043 0.00000 0.00224 0.00258 2.08959 R27 2.10457 0.00017 0.00000 -0.00184 -0.00184 2.10273 R28 2.05181 0.00017 0.00000 0.00083 0.00083 2.05264 A1 2.03268 -0.00003 0.00000 0.00042 0.00042 2.03310 A2 1.89417 -0.00027 0.00000 -0.00301 -0.00301 1.89117 A3 1.89185 -0.00022 0.00000 -0.00044 -0.00045 1.89141 A4 1.89134 -0.00007 0.00000 0.00007 0.00005 1.89139 A5 1.89195 -0.00013 0.00000 -0.00021 -0.00022 1.89173 A6 1.85397 0.00082 0.00000 0.00354 0.00356 1.85753 A7 2.37157 -0.00029 0.00000 0.00488 0.00475 2.37632 A8 1.93288 -0.00035 0.00000 -0.00372 -0.00375 1.92914 A9 1.89765 -0.00062 0.00000 0.00127 0.00153 1.89918 A10 1.97729 0.00066 0.00000 -0.00040 -0.00034 1.97695 A11 1.75780 0.00098 0.00000 0.02228 0.02230 1.78010 A12 2.38887 -0.00048 0.00000 -0.02652 -0.02746 2.36141 A13 1.92986 -0.00049 0.00000 0.00336 0.00355 1.93341 A14 1.96384 0.00097 0.00000 0.02235 0.02285 1.98669 A15 2.45551 -0.00005 0.00000 0.01759 0.01715 2.47266 A16 0.71674 0.00047 0.00000 0.00307 0.00272 0.71947 A17 1.80165 0.00030 0.00000 0.03731 0.03779 1.83944 A18 1.49885 0.00046 0.00000 0.03452 0.03473 1.53358 A19 0.71473 0.00034 0.00000 -0.00950 -0.00996 0.70477 A20 1.85430 0.00007 0.00000 -0.00268 -0.00284 1.85146 A21 1.85374 -0.00005 0.00000 -0.00047 -0.00053 1.85321 A22 2.10103 0.00004 0.00000 0.00110 0.00075 2.10178 A23 2.04160 -0.00004 0.00000 -0.00044 -0.00029 2.04130 A24 2.14049 0.00000 0.00000 -0.00054 -0.00039 2.14010 A25 2.09378 0.00095 0.00000 0.01568 0.01563 2.10941 A26 2.04454 -0.00062 0.00000 -0.00847 -0.00845 2.03609 A27 2.14483 -0.00033 0.00000 -0.00720 -0.00718 2.13765 A28 1.37100 0.00051 0.00000 -0.02591 -0.02565 1.34535 A29 1.73405 0.00009 0.00000 0.04021 0.03983 1.77388 A30 1.60095 -0.00051 0.00000 -0.02307 -0.02328 1.57767 A31 2.11044 -0.00024 0.00000 0.00044 0.00042 2.11086 A32 2.15111 -0.00011 0.00000 -0.01380 -0.01427 2.13685 A33 2.02140 0.00035 0.00000 0.01316 0.01361 2.03501 A34 1.95008 -0.00082 0.00000 0.00603 0.00483 1.95492 A35 1.88916 -0.00030 0.00000 0.01156 0.01147 1.90063 A36 1.94010 0.00031 0.00000 -0.00946 -0.00881 1.93129 A37 1.91658 0.00077 0.00000 -0.01400 -0.01267 1.90390 A38 1.91564 0.00013 0.00000 0.00756 0.00759 1.92323 A39 1.84934 -0.00004 0.00000 -0.00235 -0.00297 1.84637 A40 1.94766 0.00003 0.00000 0.02034 0.01984 1.96750 A41 1.93980 -0.00025 0.00000 -0.03364 -0.03313 1.90667 A42 1.90001 0.00013 0.00000 0.01315 0.01290 1.91292 A43 1.94389 0.00004 0.00000 -0.00117 -0.00093 1.94296 A44 1.88602 -0.00001 0.00000 -0.00670 -0.00672 1.87930 A45 1.84211 0.00007 0.00000 0.00845 0.00840 1.85052 A46 1.24393 0.00081 0.00000 -0.01170 -0.01180 1.23213 A47 1.72056 -0.00012 0.00000 -0.01480 -0.01474 1.70581 A48 1.76472 -0.00015 0.00000 0.03497 0.03505 1.79977 A49 1.54770 0.00097 0.00000 -0.01784 -0.01790 1.52980 A50 1.47578 -0.00036 0.00000 -0.01618 -0.01599 1.45979 A51 1.69061 -0.00004 0.00000 0.04452 0.04446 1.73507 A52 2.11043 -0.00007 0.00000 0.00366 0.00329 2.11372 A53 2.14653 -0.00013 0.00000 -0.00549 -0.00534 2.14119 A54 2.02622 0.00020 0.00000 0.00180 0.00198 2.02820 A55 1.93314 -0.00009 0.00000 -0.04873 -0.04859 1.88456 A56 1.38208 0.00045 0.00000 0.05012 0.05035 1.43244 D1 2.02569 0.00018 0.00000 0.00000 0.00001 2.02570 D2 -2.03507 -0.00009 0.00000 -0.00145 -0.00145 -2.03652 D3 -0.00533 0.00015 0.00000 0.00017 0.00016 -0.00516 D4 -2.03048 -0.00009 0.00000 0.00576 0.00577 -2.02471 D5 2.03143 0.00018 0.00000 0.00567 0.00568 2.03711 D6 0.00210 -0.00009 0.00000 0.00386 0.00389 0.00599 D7 0.01598 -0.00028 0.00000 -0.03603 -0.03573 -0.01974 D8 -3.08350 -0.00038 0.00000 -0.00948 -0.00970 -3.09320 D9 3.09373 0.00021 0.00000 -0.01935 -0.01881 3.07492 D10 -0.00576 0.00011 0.00000 0.00720 0.00722 0.00146 D11 1.17778 -0.00045 0.00000 -0.04443 -0.04407 1.13371 D12 -1.92171 -0.00055 0.00000 -0.01789 -0.01804 -1.93975 D13 1.28220 -0.00056 0.00000 0.00362 0.00394 1.28615 D14 -1.79438 -0.00103 0.00000 -0.01328 -0.01322 -1.80761 D15 0.00213 -0.00001 0.00000 -0.00683 -0.00684 -0.00471 D16 3.09534 0.00034 0.00000 0.00605 0.00616 3.10150 D17 2.00757 -0.00035 0.00000 0.00444 0.00481 2.01238 D18 0.48433 -0.00036 0.00000 -0.02273 -0.02238 0.46195 D19 -1.60722 -0.00031 0.00000 -0.03134 -0.03093 -1.63815 D20 2.60115 -0.00044 0.00000 -0.03850 -0.03817 2.56298 D21 -1.54743 -0.00019 0.00000 -0.02956 -0.02948 -1.57691 D22 2.64420 -0.00014 0.00000 -0.03817 -0.03803 2.60617 D23 0.56938 -0.00027 0.00000 -0.04534 -0.04527 0.52411 D24 -0.86423 0.00031 0.00000 0.05406 0.05357 -0.81067 D25 -0.21213 0.00078 0.00000 0.04421 0.04346 -0.16867 D26 2.23468 0.00039 0.00000 0.02682 0.02660 2.26128 D27 2.88679 0.00086 0.00000 0.01696 0.01649 2.90328 D28 0.00688 -0.00016 0.00000 -0.00444 -0.00446 0.00242 D29 -3.10355 -0.00021 0.00000 0.01637 0.01677 -3.08679 D30 2.59411 -0.00045 0.00000 0.00174 0.00146 2.59557 D31 0.47824 -0.00029 0.00000 -0.00556 -0.00599 0.47224 D32 -1.54099 -0.00046 0.00000 -0.00383 -0.00421 -1.54520 D33 -0.33099 -0.00006 0.00000 -0.00488 -0.00495 -0.33594 D34 -0.68572 -0.00001 0.00000 0.01508 0.01479 -0.67092 D35 -0.98777 0.00093 0.00000 -0.01156 -0.01200 -0.99977 D36 1.10428 0.00071 0.00000 -0.01860 -0.01958 1.08470 D37 3.13798 0.00098 0.00000 -0.00511 -0.00613 3.13185 D38 -2.16496 0.00031 0.00000 -0.01283 -0.01227 -2.17723 D39 -0.07291 0.00009 0.00000 -0.01987 -0.01985 -0.09276 D40 1.96079 0.00036 0.00000 -0.00639 -0.00640 1.95439 D41 -1.91440 0.00018 0.00000 0.00363 0.00227 -1.91213 D42 0.10428 -0.00014 0.00000 0.02596 0.02536 0.12964 D43 0.25714 0.00002 0.00000 -0.02314 -0.02323 0.23391 D44 -2.87622 -0.00002 0.00000 -0.02349 -0.02332 -2.89954 D45 -2.87219 -0.00015 0.00000 -0.03286 -0.03301 -2.90519 D46 0.27764 -0.00020 0.00000 -0.03321 -0.03310 0.24454 D47 -1.53404 -0.00016 0.00000 0.01528 0.01524 -1.51880 D48 -1.42868 0.00003 0.00000 0.01900 0.01886 -1.40982 D49 0.01734 0.00020 0.00000 -0.01110 -0.01122 0.00612 D50 -3.12737 -0.00054 0.00000 -0.02220 -0.02219 3.13362 D51 1.59457 0.00002 0.00000 0.02557 0.02559 1.62016 D52 1.69993 0.00021 0.00000 0.02928 0.02921 1.72914 D53 -3.13723 0.00039 0.00000 -0.00082 -0.00087 -3.13811 D54 0.00124 -0.00036 0.00000 -0.01192 -0.01185 -0.01061 D55 1.67766 0.00019 0.00000 0.03812 0.03826 1.71592 D56 0.03478 -0.00025 0.00000 0.00606 0.00639 0.04117 D57 -3.13085 -0.00005 0.00000 -0.00404 -0.00342 -3.13427 D58 -1.47266 0.00024 0.00000 0.03849 0.03836 -1.43430 D59 -3.11553 -0.00020 0.00000 0.00643 0.00649 -3.10905 D60 0.00202 -0.00001 0.00000 -0.00367 -0.00332 -0.00130 D61 -1.97371 -0.00045 0.00000 0.04760 0.04757 -1.92614 D62 0.13871 -0.00021 0.00000 0.04160 0.04246 0.18117 D63 2.16288 -0.00025 0.00000 0.04035 0.04069 2.20358 D64 -0.53913 0.00018 0.00000 0.04076 0.04065 -0.49848 D65 1.57329 0.00042 0.00000 0.03476 0.03554 1.60883 D66 -2.68572 0.00037 0.00000 0.03350 0.03378 -2.65195 D67 2.62479 0.00000 0.00000 0.05048 0.05027 2.67506 D68 -1.54597 0.00025 0.00000 0.04449 0.04516 -1.50081 D69 0.47820 0.00020 0.00000 0.04323 0.04339 0.52159 D70 0.74777 -0.00017 0.00000 -0.06733 -0.06746 0.68032 D71 2.92916 -0.00028 0.00000 -0.07898 -0.07903 2.85013 D72 -1.33233 -0.00026 0.00000 -0.07997 -0.08018 -1.41251 D73 -1.34865 0.00022 0.00000 -0.07638 -0.07645 -1.42510 D74 0.83275 0.00011 0.00000 -0.08802 -0.08803 0.74472 D75 2.85444 0.00013 0.00000 -0.08901 -0.08918 2.76526 D76 2.90821 -0.00025 0.00000 -0.06983 -0.06989 2.83832 D77 -1.19358 -0.00036 0.00000 -0.08147 -0.08147 -1.27505 D78 0.82811 -0.00034 0.00000 -0.08246 -0.08262 0.74549 D79 -0.14557 0.00024 0.00000 -0.03530 -0.03414 -0.17971 D80 1.98750 -0.00049 0.00000 -0.02921 -0.02884 1.95865 D81 -2.22794 0.00005 0.00000 -0.02888 -0.02808 -2.25602 D82 0.75663 0.00034 0.00000 0.03086 0.03102 0.78766 D83 0.96468 0.00040 0.00000 0.02183 0.02209 0.98678 D84 -0.52190 -0.00054 0.00000 0.05317 0.05355 -0.46834 D85 2.62261 0.00016 0.00000 0.06355 0.06386 2.68647 D86 -1.42249 0.00061 0.00000 0.06059 0.06041 -1.36208 D87 -1.21443 0.00067 0.00000 0.05155 0.05148 -1.16296 D88 -2.70101 -0.00027 0.00000 0.08289 0.08294 -2.61808 D89 0.44349 0.00043 0.00000 0.09327 0.09324 0.53674 D90 2.84502 0.00051 0.00000 0.05498 0.05474 2.89976 D91 3.05307 0.00057 0.00000 0.04595 0.04581 3.09888 D92 1.56649 -0.00036 0.00000 0.07729 0.07727 1.64376 D93 -1.57219 0.00033 0.00000 0.08767 0.08758 -1.48461 D94 -1.11543 -0.00021 0.00000 -0.00626 -0.00712 -1.12255 D95 1.06808 -0.00032 0.00000 -0.00575 -0.00650 1.06159 D96 3.11064 -0.00027 0.00000 -0.00940 -0.01008 3.10056 Item Value Threshold Converged? Maximum Force 0.004149 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.151357 0.001800 NO RMS Displacement 0.036498 0.001200 NO Predicted change in Energy=-8.582804D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.183241 0.287748 0.002971 2 6 0 1.170548 0.209699 -1.084410 3 6 0 1.444967 -1.040606 -0.662942 4 1 0 3.233564 0.647684 1.038313 5 1 0 0.359348 0.694366 -1.591437 6 1 0 0.931597 -1.978479 -0.680586 7 1 0 4.121637 0.300170 -0.565648 8 8 0 2.671426 -1.078760 0.015872 9 8 0 2.199022 1.090272 -0.715523 10 6 0 -0.801092 0.484509 1.410592 11 6 0 -1.140675 -0.933913 1.278992 12 6 0 -1.895923 -1.368849 0.259375 13 6 0 -2.373840 -0.421395 -0.809720 14 6 0 -2.535906 1.014790 -0.277688 15 6 0 -1.444943 1.405574 0.684336 16 1 0 -0.012490 0.739254 2.114191 17 1 0 -0.757527 -1.600786 2.047929 18 1 0 -2.168369 -2.412438 0.140804 19 1 0 -1.639094 -0.419292 -1.643435 20 1 0 -2.589460 1.715758 -1.131203 21 1 0 -1.227948 2.467337 0.757953 22 1 0 -3.507199 1.107330 0.257251 23 1 0 -3.325865 -0.775946 -1.248298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288979 0.000000 3 C 2.286823 1.347667 0.000000 4 H 1.097278 2.992294 2.990597 0.000000 5 H 3.268309 1.072391 2.247398 3.896008 0.000000 6 H 3.266946 2.237922 1.069329 3.892351 2.881183 7 H 1.097301 2.997704 2.995281 1.866046 3.919496 8 O 1.459269 2.263489 1.402300 2.083745 3.327630 9 O 1.459098 1.403298 2.260974 2.083772 2.075660 10 C 4.230250 3.191852 3.416181 4.055079 3.225343 11 C 4.670860 3.497895 3.235434 4.657611 3.625014 12 C 5.348641 3.701461 3.481372 5.566398 3.573319 13 C 5.660786 3.610598 3.871466 6.000094 3.053902 14 C 5.772002 3.877728 4.496713 5.929031 3.195482 15 C 4.809769 3.376296 4.018772 4.752696 2.990055 16 H 3.856657 3.451240 3.606181 3.420930 3.724508 17 H 4.824734 4.099619 3.537456 4.690815 4.445235 18 H 5.995810 4.418724 3.947674 6.273018 4.363743 19 H 5.144460 2.932954 3.295273 5.663303 2.288385 20 H 6.053894 4.050686 4.908504 6.305171 3.154445 21 H 4.977870 3.774124 4.633473 4.826471 3.344034 22 H 6.745247 4.948446 5.475795 6.801413 4.305622 23 H 6.713090 4.606092 4.813888 7.090939 3.982506 6 7 8 9 10 6 H 0.000000 7 H 3.921965 0.000000 8 O 2.078834 2.083921 0.000000 9 O 3.320364 2.084028 2.337264 0.000000 10 C 3.666271 5.307802 4.055543 3.726660 0.000000 11 C 3.037330 5.711180 4.018527 4.385087 1.464430 12 C 3.041388 6.298993 4.583025 4.875067 2.441084 13 C 3.656104 6.539988 5.154458 4.817164 2.867749 14 C 4.598430 6.701976 5.620092 4.755727 2.478117 15 C 4.354626 5.811298 4.854199 3.916312 1.338040 16 H 4.011003 4.946244 3.861543 3.608501 1.087125 17 H 3.231189 5.852406 4.019886 4.860004 2.180952 18 H 3.236169 6.886327 5.021745 5.663602 3.445883 19 H 3.156991 5.904682 4.665702 4.227403 3.293354 20 H 5.123307 6.882046 6.066467 4.847017 3.342896 21 H 5.147650 5.921704 5.322650 3.976375 2.130669 22 H 5.486772 7.715427 6.558404 5.788570 3.006845 23 H 4.460309 7.555747 6.136555 5.855851 3.877231 11 12 13 14 15 11 C 0.000000 12 C 1.341338 0.000000 13 C 2.479131 1.506333 0.000000 14 C 2.857860 2.525817 1.540114 0.000000 15 C 2.432980 2.842780 2.536310 1.506122 0.000000 16 H 2.183997 3.381089 3.933489 3.487784 2.130819 17 H 1.087560 2.132760 3.488494 3.925859 3.371961 18 H 2.130179 1.085064 2.215845 3.472192 3.923772 19 H 3.008959 2.142033 1.111277 2.173967 2.964177 20 H 3.863777 3.453911 2.171927 1.105763 2.168483 21 H 3.442034 3.925697 3.480724 2.212058 1.086208 22 H 3.288018 2.954265 2.181727 1.112715 2.127029 23 H 3.344728 2.160867 1.106530 2.184687 3.468713 16 17 18 19 20 16 H 0.000000 17 H 2.456676 0.000000 18 H 4.298283 2.507265 0.000000 19 H 4.255329 3.974828 2.726954 0.000000 20 H 4.257572 4.945940 4.340199 2.392491 0.000000 21 H 2.510576 4.293595 5.007741 3.777344 2.446936 22 H 3.974507 4.254541 3.767598 3.071319 1.772071 23 H 4.957884 4.259323 2.438751 1.768766 2.600883 21 22 23 21 H 0.000000 22 H 2.700983 0.000000 23 H 4.352606 2.417910 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.085373 0.357865 0.343751 2 6 0 1.184655 0.356124 -0.931668 3 6 0 1.452501 -0.925691 -0.613210 4 1 0 3.030059 0.611090 1.409976 5 1 0 0.411047 0.875790 -1.462234 6 1 0 0.968399 -1.865670 -0.773052 7 1 0 4.071640 0.444600 -0.129348 8 8 0 2.611536 -1.011537 0.171463 9 8 0 2.150540 1.212245 -0.380879 10 6 0 -1.015872 0.340489 1.380334 11 6 0 -1.303521 -1.062801 1.076043 12 6 0 -1.949291 -1.404513 -0.048858 13 6 0 -2.351665 -0.361380 -1.058317 14 6 0 -2.600831 1.009971 -0.403135 15 6 0 -1.614393 1.319496 0.692098 16 1 0 -0.302837 0.535807 2.177373 17 1 0 -0.975282 -1.797881 1.807276 18 1 0 -2.181412 -2.435143 -0.296418 19 1 0 -1.543317 -0.261406 -1.814303 20 1 0 -2.594106 1.793338 -1.183522 21 1 0 -1.433799 2.371824 0.891697 22 1 0 -3.619556 1.030497 0.043981 23 1 0 -3.249177 -0.685862 -1.618311 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0262946 0.6628446 0.6193762 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.1427889634 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002892 0.000817 -0.001134 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.570788263437E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 0.9985 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 0.000045101 -0.000056735 -0.000224781 2 6 -0.000028571 -0.001739126 0.001096738 3 6 -0.003447021 0.002861931 -0.000092405 4 1 0.000057119 0.000011117 -0.000043124 5 1 0.002231143 -0.000365678 0.000487876 6 1 0.002097924 -0.000394099 -0.000448603 7 1 -0.000070505 -0.000000289 -0.000003453 8 8 0.000329662 0.000458493 -0.000766776 9 8 0.000598142 -0.000564002 -0.000528478 10 6 0.002072513 -0.002319299 0.003581561 11 6 0.000445145 -0.001509676 0.002124615 12 6 0.000117935 0.001130352 -0.003133009 13 6 0.000251833 -0.001264628 0.001960775 14 6 -0.000621159 0.000737948 0.000975411 15 6 -0.003087044 0.002920349 -0.005843113 16 1 0.000105087 0.000143123 0.000431880 17 1 -0.000016135 -0.000401536 0.000215915 18 1 -0.000531336 0.000020668 -0.000769214 19 1 -0.000128126 -0.001465347 0.000226705 20 1 0.000517823 0.000903584 0.000617229 21 1 -0.000581204 0.000226044 -0.000001289 22 1 -0.000125058 0.000108919 -0.000447834 23 1 -0.000233269 0.000557886 0.000583372 ------------------------------------------------------------------- Cartesian Forces: Max 0.005843113 RMS 0.001438796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005409818 RMS 0.000627349 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00509 -0.00066 0.00390 0.00522 0.00564 Eigenvalues --- 0.00606 0.00826 0.00887 0.01055 0.01128 Eigenvalues --- 0.01277 0.01408 0.01483 0.01651 0.01739 Eigenvalues --- 0.02089 0.02283 0.02287 0.02588 0.02854 Eigenvalues --- 0.02919 0.03092 0.03726 0.04325 0.04669 Eigenvalues --- 0.04814 0.05184 0.05523 0.05678 0.05698 Eigenvalues --- 0.06123 0.07253 0.07873 0.08582 0.08894 Eigenvalues --- 0.09644 0.10106 0.10591 0.12963 0.19172 Eigenvalues --- 0.20079 0.21324 0.22462 0.22849 0.23291 Eigenvalues --- 0.23973 0.24902 0.25140 0.26219 0.26516 Eigenvalues --- 0.26618 0.27550 0.28403 0.29112 0.29195 Eigenvalues --- 0.31336 0.32393 0.33084 0.38592 0.42039 Eigenvalues --- 0.56078 0.56934 0.66394 Eigenvectors required to have negative eigenvalues: R14 R12 R8 D33 D26 1 -0.54374 -0.31376 -0.24253 0.22476 -0.17351 R11 R13 D13 D36 D23 1 -0.17179 -0.16269 -0.15535 0.15100 0.14112 RFO step: Lambda0=1.448489031D-04 Lambda=-1.91144570D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.797 Iteration 1 RMS(Cart)= 0.05859609 RMS(Int)= 0.00255125 Iteration 2 RMS(Cart)= 0.00276858 RMS(Int)= 0.00105361 Iteration 3 RMS(Cart)= 0.00000493 RMS(Int)= 0.00105360 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07356 -0.00003 0.00000 0.00001 0.00001 2.07356 R2 2.07360 -0.00006 0.00000 0.00029 0.00029 2.07389 R3 2.75762 -0.00051 0.00000 -0.00589 -0.00557 2.75205 R4 2.75729 -0.00060 0.00000 -0.00428 -0.00401 2.75329 R5 2.54672 -0.00193 0.00000 0.00130 0.00198 2.54870 R6 2.02653 -0.00142 0.00000 -0.00980 -0.00991 2.01662 R7 2.65185 0.00009 0.00000 0.00068 0.00052 2.65236 R8 6.38027 0.00077 0.00000 0.05961 0.05930 6.43957 R9 2.02074 0.00017 0.00000 0.00372 0.00501 2.02575 R10 2.64996 0.00013 0.00000 0.00964 0.00954 2.65950 R11 5.65038 0.00000 0.00000 0.05889 0.05748 5.70787 R12 5.96104 0.00064 0.00000 -0.14798 -0.14819 5.81285 R13 5.74739 0.00081 0.00000 0.04969 0.05091 5.79830 R14 5.96585 -0.00087 0.00000 0.12124 0.12074 6.08659 R15 2.76737 0.00094 0.00000 0.00933 0.00861 2.77598 R16 2.52853 0.00541 0.00000 0.02293 0.02216 2.55069 R17 2.05437 0.00039 0.00000 0.00046 0.00046 2.05483 R18 2.53476 0.00172 0.00000 0.00130 0.00157 2.53634 R19 2.05519 0.00039 0.00000 -0.00037 -0.00037 2.05482 R20 2.84656 -0.00104 0.00000 -0.02520 -0.02433 2.82223 R21 2.05047 0.00020 0.00000 0.00471 0.00471 2.05518 R22 2.91039 0.00081 0.00000 -0.00927 -0.00938 2.90101 R23 2.10001 -0.00039 0.00000 -0.00425 -0.00346 2.09655 R24 2.09104 -0.00021 0.00000 0.00311 0.00311 2.09415 R25 2.84616 -0.00162 0.00000 -0.02404 -0.02471 2.82145 R26 2.08959 -0.00009 0.00000 0.00366 0.00532 2.09491 R27 2.10273 -0.00010 0.00000 -0.00212 -0.00212 2.10061 R28 2.05264 0.00010 0.00000 0.00348 0.00348 2.05612 A1 2.03310 -0.00002 0.00000 -0.00111 -0.00111 2.03199 A2 1.89117 0.00025 0.00000 0.00217 0.00205 1.89322 A3 1.89141 0.00019 0.00000 0.00189 0.00176 1.89317 A4 1.89139 0.00003 0.00000 0.00128 0.00128 1.89266 A5 1.89173 0.00005 0.00000 -0.00048 -0.00048 1.89126 A6 1.85753 -0.00056 0.00000 -0.00413 -0.00384 1.85369 A7 2.37632 0.00020 0.00000 0.00753 0.00645 2.38276 A8 1.92914 0.00015 0.00000 0.00460 0.00482 1.93396 A9 1.89918 0.00053 0.00000 -0.01667 -0.01625 1.88293 A10 1.97695 -0.00033 0.00000 -0.01210 -0.01123 1.96572 A11 1.78010 0.00046 0.00000 0.02011 0.02112 1.80122 A12 2.36141 0.00056 0.00000 0.06544 0.06320 2.42461 A13 1.93341 -0.00013 0.00000 -0.01263 -0.01267 1.92075 A14 1.98669 -0.00039 0.00000 -0.04996 -0.04891 1.93778 A15 2.47266 0.00033 0.00000 -0.00959 -0.01198 2.46069 A16 0.71947 -0.00049 0.00000 -0.00077 -0.00137 0.71809 A17 1.83944 -0.00039 0.00000 -0.06643 -0.06481 1.77463 A18 1.53358 -0.00035 0.00000 0.01514 0.01514 1.54872 A19 0.70477 -0.00032 0.00000 -0.02200 -0.02151 0.68326 A20 1.85146 0.00033 0.00000 0.00936 0.00919 1.86065 A21 1.85321 0.00021 0.00000 0.00280 0.00249 1.85571 A22 2.10178 -0.00041 0.00000 -0.00174 -0.00303 2.09875 A23 2.04130 0.00023 0.00000 0.00456 0.00516 2.04646 A24 2.14010 0.00017 0.00000 -0.00278 -0.00220 2.13790 A25 2.10941 -0.00095 0.00000 -0.02664 -0.02701 2.08240 A26 2.03609 0.00070 0.00000 0.01436 0.01453 2.05062 A27 2.13765 0.00024 0.00000 0.01222 0.01240 2.15005 A28 1.34535 0.00003 0.00000 0.00066 0.00030 1.34566 A29 1.77388 0.00000 0.00000 0.03401 0.03250 1.80638 A30 1.57767 0.00041 0.00000 -0.01504 -0.01395 1.56372 A31 2.11086 0.00067 0.00000 0.03948 0.03876 2.14962 A32 2.13685 -0.00019 0.00000 -0.00381 -0.00415 2.13270 A33 2.03501 -0.00047 0.00000 -0.03518 -0.03425 2.00076 A34 1.95492 0.00114 0.00000 0.02980 0.02670 1.98162 A35 1.90063 -0.00046 0.00000 -0.02381 -0.02363 1.87700 A36 1.93129 -0.00007 0.00000 -0.00340 -0.00211 1.92918 A37 1.90390 -0.00038 0.00000 0.01413 0.01537 1.91927 A38 1.92323 -0.00053 0.00000 -0.02316 -0.02171 1.90151 A39 1.84637 0.00023 0.00000 0.00516 0.00432 1.85069 A40 1.96750 -0.00021 0.00000 0.00956 0.00591 1.97341 A41 1.90667 0.00067 0.00000 -0.00053 0.00164 1.90831 A42 1.91292 -0.00010 0.00000 0.00945 0.01064 1.92356 A43 1.94296 -0.00066 0.00000 -0.02281 -0.02265 1.92031 A44 1.87930 0.00028 0.00000 0.00941 0.01002 1.88932 A45 1.85052 0.00003 0.00000 -0.00538 -0.00604 1.84448 A46 1.23213 0.00006 0.00000 -0.01574 -0.01568 1.21644 A47 1.70581 0.00020 0.00000 -0.00732 -0.00766 1.69816 A48 1.79977 0.00013 0.00000 0.04291 0.04362 1.84339 A49 1.52980 -0.00019 0.00000 -0.01043 -0.01185 1.51795 A50 1.45979 0.00056 0.00000 0.00793 0.00768 1.46747 A51 1.73507 0.00003 0.00000 0.02067 0.02204 1.75711 A52 2.11372 0.00006 0.00000 0.03397 0.03381 2.14752 A53 2.14119 0.00002 0.00000 -0.01277 -0.01227 2.12891 A54 2.02820 -0.00008 0.00000 -0.02137 -0.02177 2.00643 A55 1.88456 0.00069 0.00000 -0.00226 -0.00389 1.88066 A56 1.43244 0.00015 0.00000 0.09909 0.09895 1.53138 D1 2.02570 -0.00005 0.00000 -0.00096 -0.00088 2.02482 D2 -2.03652 0.00012 0.00000 -0.00004 -0.00003 -2.03655 D3 -0.00516 -0.00010 0.00000 -0.00210 -0.00195 -0.00711 D4 -2.02471 0.00010 0.00000 -0.00136 -0.00143 -2.02614 D5 2.03711 -0.00004 0.00000 -0.00091 -0.00090 2.03621 D6 0.00599 0.00019 0.00000 -0.00003 -0.00017 0.00582 D7 -0.01974 0.00025 0.00000 0.05117 0.05179 0.03204 D8 -3.09320 -0.00051 0.00000 -0.00405 -0.00470 -3.09790 D9 3.07492 0.00092 0.00000 0.05146 0.05278 3.12770 D10 0.00146 0.00016 0.00000 -0.00376 -0.00370 -0.00223 D11 1.13371 0.00002 0.00000 0.03421 0.03410 1.16781 D12 -1.93975 -0.00074 0.00000 -0.02101 -0.02239 -1.96213 D13 1.28615 0.00008 0.00000 -0.09494 -0.09468 1.19146 D14 -1.80761 -0.00062 0.00000 -0.09557 -0.09601 -1.90361 D15 -0.00471 -0.00022 0.00000 0.00225 0.00233 -0.00238 D16 3.10150 0.00030 0.00000 0.00293 0.00348 3.10498 D17 2.01238 0.00069 0.00000 -0.00454 -0.00325 2.00913 D18 0.46195 0.00053 0.00000 0.08011 0.08114 0.54309 D19 -1.63815 0.00054 0.00000 0.04089 0.04146 -1.59669 D20 2.56298 0.00052 0.00000 0.05389 0.05487 2.61785 D21 -1.57691 -0.00008 0.00000 0.07191 0.07222 -1.50469 D22 2.60617 -0.00007 0.00000 0.03269 0.03254 2.63872 D23 0.52411 -0.00010 0.00000 0.04568 0.04596 0.57007 D24 -0.81067 -0.00017 0.00000 -0.07624 -0.07599 -0.88666 D25 -0.16867 -0.00053 0.00000 -0.06464 -0.06896 -0.23763 D26 2.26128 0.00062 0.00000 -0.01859 -0.01807 2.24320 D27 2.90328 0.00025 0.00000 -0.00699 -0.01105 2.89223 D28 0.00242 -0.00003 0.00000 0.00361 0.00347 0.00589 D29 -3.08679 -0.00065 0.00000 -0.04344 -0.04071 -3.12749 D30 2.59557 0.00040 0.00000 0.02955 0.02713 2.62271 D31 0.47224 0.00038 0.00000 -0.00556 -0.00804 0.46420 D32 -1.54520 0.00039 0.00000 0.01600 0.01376 -1.53144 D33 -0.33594 0.00006 0.00000 0.12501 0.12669 -0.20926 D34 -0.67092 -0.00020 0.00000 0.02698 0.02714 -0.64378 D35 -0.99977 -0.00123 0.00000 0.03028 0.02844 -0.97134 D36 1.08470 -0.00054 0.00000 0.06607 0.06415 1.14886 D37 3.13185 -0.00093 0.00000 0.03027 0.02896 -3.12237 D38 -2.17723 -0.00092 0.00000 -0.07080 -0.07106 -2.24829 D39 -0.09276 -0.00023 0.00000 -0.03501 -0.03535 -0.12810 D40 1.95439 -0.00061 0.00000 -0.07081 -0.07054 1.88385 D41 -1.91213 0.00031 0.00000 0.16434 0.16256 -1.74957 D42 0.12964 0.00032 0.00000 0.04717 0.04685 0.17650 D43 0.23391 -0.00039 0.00000 -0.04891 -0.04892 0.18499 D44 -2.89954 -0.00048 0.00000 -0.04122 -0.04124 -2.94078 D45 -2.90519 -0.00009 0.00000 -0.06442 -0.06401 -2.96920 D46 0.24454 -0.00017 0.00000 -0.05673 -0.05633 0.18821 D47 -1.51880 0.00042 0.00000 0.01113 0.01240 -1.50640 D48 -1.40982 0.00015 0.00000 -0.01882 -0.01748 -1.42730 D49 0.00612 0.00069 0.00000 -0.02054 -0.02091 -0.01479 D50 3.13362 0.00023 0.00000 -0.03583 -0.03527 3.09835 D51 1.62016 0.00010 0.00000 0.02755 0.02831 1.64847 D52 1.72914 -0.00017 0.00000 -0.00240 -0.00157 1.72757 D53 -3.13811 0.00037 0.00000 -0.00412 -0.00500 3.14008 D54 -0.01061 -0.00009 0.00000 -0.01941 -0.01935 -0.02996 D55 1.71592 -0.00057 0.00000 0.04887 0.04825 1.76417 D56 0.04117 -0.00047 0.00000 0.01506 0.01539 0.05656 D57 -3.13427 0.00001 0.00000 0.03208 0.03268 -3.10159 D58 -1.43430 -0.00047 0.00000 0.04072 0.04011 -1.39418 D59 -3.10905 -0.00038 0.00000 0.00691 0.00725 -3.10180 D60 -0.00130 0.00011 0.00000 0.02393 0.02454 0.02324 D61 -1.92614 0.00041 0.00000 0.04609 0.04680 -1.87934 D62 0.18117 0.00036 0.00000 0.06680 0.06693 0.24811 D63 2.20358 0.00033 0.00000 0.05719 0.05739 2.26097 D64 -0.49848 0.00053 0.00000 0.07126 0.07227 -0.42620 D65 1.60883 0.00047 0.00000 0.09197 0.09240 1.70124 D66 -2.65195 0.00044 0.00000 0.08236 0.08286 -2.56909 D67 2.67506 0.00007 0.00000 0.05471 0.05574 2.73080 D68 -1.50081 0.00001 0.00000 0.07542 0.07587 -1.42494 D69 0.52159 -0.00002 0.00000 0.06581 0.06633 0.58792 D70 0.68032 -0.00019 0.00000 -0.13721 -0.13757 0.54274 D71 2.85013 -0.00069 0.00000 -0.16037 -0.16149 2.68864 D72 -1.41251 -0.00034 0.00000 -0.16184 -0.16182 -1.57433 D73 -1.42510 -0.00009 0.00000 -0.13598 -0.13592 -1.56101 D74 0.74472 -0.00059 0.00000 -0.15915 -0.15983 0.58489 D75 2.76526 -0.00024 0.00000 -0.16062 -0.16016 2.60510 D76 2.83832 0.00015 0.00000 -0.13732 -0.13753 2.70079 D77 -1.27505 -0.00035 0.00000 -0.16048 -0.16144 -1.43649 D78 0.74549 0.00000 0.00000 -0.16196 -0.16178 0.58372 D79 -0.17971 -0.00045 0.00000 -0.06272 -0.06147 -0.24118 D80 1.95865 0.00043 0.00000 -0.03218 -0.03406 1.92459 D81 -2.25602 -0.00026 0.00000 -0.04935 -0.04938 -2.30541 D82 0.78766 0.00014 0.00000 0.08754 0.08708 0.87474 D83 0.98678 0.00007 0.00000 0.09849 0.09734 1.08412 D84 -0.46834 -0.00005 0.00000 0.11209 0.11285 -0.35549 D85 2.68647 0.00038 0.00000 0.12641 0.12625 2.81272 D86 -1.36208 -0.00008 0.00000 0.09839 0.09759 -1.26449 D87 -1.16296 -0.00016 0.00000 0.10934 0.10785 -1.05511 D88 -2.61808 -0.00027 0.00000 0.12294 0.12336 -2.49472 D89 0.53674 0.00016 0.00000 0.13726 0.13676 0.67350 D90 2.89976 0.00008 0.00000 0.11172 0.11128 3.01104 D91 3.09888 0.00000 0.00000 0.12267 0.12154 -3.06277 D92 1.64376 -0.00011 0.00000 0.13627 0.13705 1.78081 D93 -1.48461 0.00032 0.00000 0.15059 0.15044 -1.33417 D94 -1.12255 0.00026 0.00000 -0.04049 -0.03798 -1.16053 D95 1.06159 0.00000 0.00000 -0.04462 -0.04495 1.01664 D96 3.10056 0.00001 0.00000 -0.04838 -0.04801 3.05255 Item Value Threshold Converged? Maximum Force 0.005410 0.000450 NO RMS Force 0.000627 0.000300 NO Maximum Displacement 0.279069 0.001800 NO RMS Displacement 0.058553 0.001200 NO Predicted change in Energy=-1.455313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.190724 0.253408 0.034998 2 6 0 1.194032 0.255466 -1.085526 3 6 0 1.427106 -1.017351 -0.705200 4 1 0 3.234070 0.575772 1.082962 5 1 0 0.413520 0.783425 -1.586393 6 1 0 0.956626 -1.978518 -0.768042 7 1 0 4.137768 0.265937 -0.519402 8 8 0 2.648267 -1.097359 -0.010225 9 8 0 2.235616 1.099007 -0.668929 10 6 0 -0.796350 0.499821 1.408632 11 6 0 -1.076141 -0.935693 1.271008 12 6 0 -1.863552 -1.358641 0.269747 13 6 0 -2.424653 -0.445147 -0.770019 14 6 0 -2.541168 1.013597 -0.306153 15 6 0 -1.487428 1.400358 0.678345 16 1 0 -0.029589 0.791499 2.122336 17 1 0 -0.638225 -1.605300 2.007359 18 1 0 -2.130984 -2.405458 0.145515 19 1 0 -1.766338 -0.507974 -1.660832 20 1 0 -2.500765 1.683682 -1.188365 21 1 0 -1.331132 2.471677 0.786502 22 1 0 -3.534734 1.190167 0.159991 23 1 0 -3.421653 -0.798346 -1.100621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289619 0.000000 3 C 2.296316 1.348716 0.000000 4 H 1.097281 2.994443 3.000113 0.000000 5 H 3.259247 1.067149 2.246476 3.888968 0.000000 6 H 3.258460 2.268886 1.071981 3.890676 2.931380 7 H 1.097456 2.997697 3.004836 1.865540 3.908489 8 O 1.456323 2.258586 1.407347 2.082688 3.318998 9 O 1.456977 1.403571 2.265828 2.083220 2.064308 10 C 4.224258 3.200337 3.422551 4.044269 3.242591 11 C 4.598676 3.482212 3.190346 4.571412 3.652287 12 C 5.310321 3.713614 3.448975 5.512623 3.635761 13 C 5.715636 3.699363 3.894569 6.041271 3.198607 14 C 5.792137 3.890232 4.475621 5.956064 3.228339 15 C 4.859475 3.407675 4.031628 4.810010 3.020472 16 H 3.875170 3.474904 3.659079 3.431953 3.735115 17 H 4.691040 4.047908 3.459660 4.539411 4.441534 18 H 5.949988 4.433025 3.912871 6.208892 4.432040 19 H 5.294148 3.110885 3.372059 5.805771 2.534764 20 H 5.994610 3.962563 4.791367 6.266954 3.076028 21 H 5.092412 3.846106 4.691094 4.952111 3.394796 22 H 6.791534 4.978575 5.499232 6.859013 4.336359 23 H 6.791122 4.734480 4.869783 7.138268 4.176904 6 7 8 9 10 6 H 0.000000 7 H 3.901163 0.000000 8 O 2.052408 2.082415 0.000000 9 O 3.334187 2.081958 2.329849 0.000000 10 C 3.735371 5.302598 4.053335 3.723990 0.000000 11 C 3.062246 5.642193 3.941943 4.344087 1.468988 12 C 3.068331 6.267205 4.528042 4.870762 2.426904 13 C 3.712718 6.605590 5.170801 4.910472 2.879385 14 C 4.626084 6.724036 5.610164 4.791300 2.499769 15 C 4.413869 5.862111 4.880235 3.970770 1.349768 16 H 4.123093 4.962042 3.909797 3.607890 1.087369 17 H 3.222684 5.718056 3.889689 4.768097 2.194313 18 H 3.248106 6.846584 4.957481 5.657896 3.437638 19 H 3.220886 6.063025 4.749802 4.425143 3.373150 20 H 5.053902 6.821117 5.969484 4.800517 3.324297 21 H 5.239721 6.039830 5.404480 4.089522 2.135710 22 H 5.574417 7.757775 6.594790 5.830297 3.087788 23 H 4.546728 7.656067 6.174326 5.982558 3.856657 11 12 13 14 15 11 C 0.000000 12 C 1.342171 0.000000 13 C 2.494977 1.493458 0.000000 14 C 2.904044 2.533444 1.535149 0.000000 15 C 2.444901 2.814338 2.526270 1.493047 0.000000 16 H 2.191626 3.379143 3.953649 3.500701 2.140353 17 H 1.087362 2.140459 3.500158 3.978963 3.394319 18 H 2.130642 1.087556 2.183406 3.473067 3.896448 19 H 3.042203 2.111924 1.109448 2.179609 3.031711 20 H 3.865125 3.433345 2.170880 1.108577 2.142833 21 H 3.451078 3.901519 3.482300 2.187254 1.088050 22 H 3.434869 3.049807 2.184366 1.111595 2.122342 23 H 3.338399 2.149306 1.108177 2.165542 3.426404 16 17 18 19 20 16 H 0.000000 17 H 2.475541 0.000000 18 H 4.306300 2.516952 0.000000 19 H 4.360881 3.991540 2.645053 0.000000 20 H 4.226516 4.949657 4.317063 2.359229 0.000000 21 H 2.510271 4.311885 4.983681 3.880357 2.426743 22 H 4.036803 4.429128 3.859954 3.053900 1.769382 23 H 4.941776 4.249492 2.408628 1.771503 2.648810 21 22 23 21 H 0.000000 22 H 2.625005 0.000000 23 H 4.315619 2.357142 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.089128 0.338879 0.350985 2 6 0 1.199176 0.388490 -0.940518 3 6 0 1.436693 -0.905949 -0.645475 4 1 0 3.030632 0.573375 1.421319 5 1 0 0.449837 0.938305 -1.464924 6 1 0 1.003031 -1.869111 -0.828227 7 1 0 4.080288 0.419629 -0.113224 8 8 0 2.594124 -1.015551 0.147598 9 8 0 2.174062 1.218085 -0.364862 10 6 0 -1.008630 0.377285 1.376296 11 6 0 -1.231421 -1.047771 1.097902 12 6 0 -1.914809 -1.403580 -0.001099 13 6 0 -2.410206 -0.419536 -1.009394 14 6 0 -2.611307 0.992212 -0.440881 15 6 0 -1.660167 1.319530 0.662469 16 1 0 -0.316604 0.625895 2.177335 17 1 0 -0.839520 -1.766317 1.813766 18 1 0 -2.138310 -2.442240 -0.233505 19 1 0 -1.674754 -0.392395 -1.839604 20 1 0 -2.514185 1.734494 -1.258518 21 1 0 -1.546660 2.381376 0.870923 22 1 0 -3.646817 1.106155 -0.053093 23 1 0 -3.363175 -0.766801 -1.455839 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0283968 0.6606017 0.6166584 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 355.7942461504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007122 -0.002254 -0.002052 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.568710592284E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9985 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 0.000160124 -0.000385805 -0.000108992 2 6 -0.000434982 -0.005608766 0.001761977 3 6 0.003194140 0.003270876 0.000375851 4 1 0.000010540 0.000023291 0.000043870 5 1 -0.000400950 0.000165391 -0.000628191 6 1 -0.001236816 0.003388484 -0.001322113 7 1 0.000078275 -0.000021840 0.000048751 8 8 0.000479628 -0.000303586 -0.000117033 9 8 -0.000253637 -0.000397320 -0.000614705 10 6 -0.005878237 0.003061829 -0.003664267 11 6 -0.000976455 0.005802127 -0.001347478 12 6 0.000063280 -0.007965598 0.004083663 13 6 -0.002771828 0.000950165 -0.002744798 14 6 -0.001277807 0.001154897 -0.002031273 15 6 0.009002756 -0.001927234 0.008822169 16 1 -0.000610947 0.000006623 -0.000497446 17 1 -0.000397146 0.000508559 -0.000545242 18 1 0.001082062 -0.001154529 0.000352855 19 1 0.000079040 0.000471655 -0.001859204 20 1 -0.000585306 0.000316813 -0.000130923 21 1 0.001183111 -0.000001068 0.000428333 22 1 -0.000495706 -0.000530281 0.000086260 23 1 -0.000013140 -0.000824684 -0.000392064 ------------------------------------------------------------------- Cartesian Forces: Max 0.009002756 RMS 0.002533993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008880482 RMS 0.001175135 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00488 -0.00073 0.00397 0.00523 0.00565 Eigenvalues --- 0.00638 0.00835 0.00888 0.01057 0.01189 Eigenvalues --- 0.01317 0.01420 0.01488 0.01655 0.01743 Eigenvalues --- 0.02094 0.02289 0.02299 0.02618 0.02889 Eigenvalues --- 0.02965 0.03148 0.03862 0.04403 0.04684 Eigenvalues --- 0.04875 0.05199 0.05608 0.05688 0.05722 Eigenvalues --- 0.06281 0.07254 0.08030 0.08584 0.08897 Eigenvalues --- 0.09674 0.10086 0.10632 0.13034 0.19559 Eigenvalues --- 0.20303 0.21513 0.22603 0.22920 0.23476 Eigenvalues --- 0.23986 0.24950 0.25148 0.26234 0.26539 Eigenvalues --- 0.26667 0.27546 0.28427 0.29189 0.29457 Eigenvalues --- 0.31610 0.32431 0.33203 0.38642 0.42082 Eigenvalues --- 0.56306 0.57038 0.66616 Eigenvectors required to have negative eigenvalues: R14 R12 R8 D33 R11 1 -0.56033 -0.31481 -0.24321 0.21095 -0.18335 D26 R13 D36 D13 D23 1 -0.16686 -0.16279 0.14620 -0.14613 0.14020 RFO step: Lambda0=6.694030279D-05 Lambda=-2.52553847D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.685 Iteration 1 RMS(Cart)= 0.04961568 RMS(Int)= 0.00194057 Iteration 2 RMS(Cart)= 0.00196990 RMS(Int)= 0.00078728 Iteration 3 RMS(Cart)= 0.00000330 RMS(Int)= 0.00078727 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07356 0.00005 0.00000 0.00013 0.00013 2.07369 R2 2.07389 0.00004 0.00000 -0.00023 -0.00023 2.07366 R3 2.75205 -0.00083 0.00000 0.00362 0.00371 2.75576 R4 2.75329 -0.00002 0.00000 0.00405 0.00411 2.75740 R5 2.54870 -0.00450 0.00000 -0.00831 -0.00872 2.53998 R6 2.01662 0.00101 0.00000 0.00369 0.00250 2.01912 R7 2.65236 -0.00006 0.00000 0.00068 0.00063 2.65299 R8 6.43957 0.00079 0.00000 0.09017 0.09017 6.52974 R9 2.02575 -0.00145 0.00000 -0.01280 -0.01228 2.01347 R10 2.65950 0.00031 0.00000 -0.00728 -0.00730 2.65220 R11 5.70787 0.00027 0.00000 0.04638 0.04639 5.75426 R12 5.81285 0.00051 0.00000 -0.15506 -0.15657 5.65628 R13 5.79830 0.00054 0.00000 -0.00545 -0.00567 5.79264 R14 6.08659 0.00023 0.00000 0.09067 0.09243 6.17903 R15 2.77598 -0.00103 0.00000 -0.01404 -0.01390 2.76208 R16 2.55069 -0.00888 0.00000 -0.02818 -0.02814 2.52255 R17 2.05483 -0.00076 0.00000 0.00104 0.00104 2.05587 R18 2.53634 0.00002 0.00000 0.00374 0.00379 2.54012 R19 2.05482 -0.00084 0.00000 0.00193 0.00193 2.05675 R20 2.82223 0.00395 0.00000 0.02274 0.02181 2.84403 R21 2.05518 0.00080 0.00000 -0.00178 -0.00178 2.05341 R22 2.90101 0.00291 0.00000 0.01715 0.01739 2.91840 R23 2.09655 0.00119 0.00000 -0.00527 -0.00432 2.09223 R24 2.09415 0.00039 0.00000 0.00254 0.00254 2.09669 R25 2.82145 0.00525 0.00000 0.01565 0.01536 2.83680 R26 2.09491 0.00037 0.00000 0.01026 0.01083 2.10573 R27 2.10061 0.00040 0.00000 0.00048 0.00048 2.10108 R28 2.05612 0.00021 0.00000 0.00044 0.00044 2.05656 A1 2.03199 -0.00005 0.00000 0.00074 0.00074 2.03274 A2 1.89322 0.00020 0.00000 -0.00099 -0.00100 1.89222 A3 1.89317 0.00015 0.00000 -0.00174 -0.00168 1.89148 A4 1.89266 0.00017 0.00000 -0.00103 -0.00102 1.89164 A5 1.89126 0.00029 0.00000 0.00063 0.00058 1.89184 A6 1.85369 -0.00085 0.00000 0.00262 0.00261 1.85630 A7 2.38276 0.00030 0.00000 -0.00521 -0.00636 2.37641 A8 1.93396 -0.00050 0.00000 -0.00679 -0.00662 1.92734 A9 1.88293 0.00039 0.00000 0.00965 0.00970 1.89263 A10 1.96572 0.00021 0.00000 0.01217 0.01316 1.97888 A11 1.80122 0.00012 0.00000 0.01863 0.01900 1.82022 A12 2.42461 -0.00063 0.00000 -0.05577 -0.05635 2.36826 A13 1.92075 0.00144 0.00000 0.01521 0.01531 1.93606 A14 1.93778 -0.00081 0.00000 0.04041 0.04077 1.97855 A15 2.46069 0.00081 0.00000 0.02751 0.02713 2.48782 A16 0.71809 0.00083 0.00000 0.00879 0.00838 0.72648 A17 1.77463 0.00172 0.00000 0.06126 0.06114 1.83577 A18 1.54872 0.00141 0.00000 0.11464 0.11485 1.66357 A19 0.68326 0.00094 0.00000 0.00286 0.00200 0.68526 A20 1.86065 -0.00058 0.00000 -0.01015 -0.01025 1.85040 A21 1.85571 0.00049 0.00000 -0.00090 -0.00108 1.85462 A22 2.09875 0.00155 0.00000 0.00731 0.00663 2.10539 A23 2.04646 -0.00055 0.00000 -0.00424 -0.00390 2.04256 A24 2.13790 -0.00100 0.00000 -0.00312 -0.00279 2.13511 A25 2.08240 0.00274 0.00000 0.04095 0.04010 2.12249 A26 2.05062 -0.00134 0.00000 -0.01836 -0.01794 2.03268 A27 2.15005 -0.00139 0.00000 -0.02247 -0.02206 2.12800 A28 1.34566 0.00089 0.00000 0.02226 0.02170 1.36735 A29 1.80638 -0.00129 0.00000 -0.00406 -0.00437 1.80202 A30 1.56372 0.00012 0.00000 -0.02925 -0.02817 1.53555 A31 2.14962 -0.00260 0.00000 -0.02914 -0.02946 2.12016 A32 2.13270 0.00147 0.00000 0.00310 0.00368 2.13638 A33 2.00076 0.00112 0.00000 0.02592 0.02561 2.02637 A34 1.98162 -0.00144 0.00000 0.01851 0.01650 1.99812 A35 1.87700 0.00085 0.00000 0.02462 0.02264 1.89965 A36 1.92918 -0.00006 0.00000 -0.02199 -0.02067 1.90851 A37 1.91927 -0.00035 0.00000 -0.01061 -0.00785 1.91142 A38 1.90151 0.00157 0.00000 0.00425 0.00432 1.90583 A39 1.85069 -0.00054 0.00000 -0.01726 -0.01761 1.83309 A40 1.97341 0.00024 0.00000 0.02998 0.02688 2.00029 A41 1.90831 -0.00018 0.00000 -0.00107 0.00054 1.90884 A42 1.92356 -0.00015 0.00000 -0.01199 -0.01091 1.91264 A43 1.92031 -0.00009 0.00000 -0.01224 -0.01137 1.90894 A44 1.88932 0.00008 0.00000 -0.00291 -0.00237 1.88696 A45 1.84448 0.00010 0.00000 -0.00423 -0.00527 1.83921 A46 1.21644 0.00056 0.00000 0.00681 0.00702 1.22346 A47 1.69816 -0.00049 0.00000 -0.02762 -0.02816 1.66999 A48 1.84339 -0.00011 0.00000 0.01739 0.01754 1.86092 A49 1.51795 0.00059 0.00000 0.00186 0.00175 1.51970 A50 1.46747 -0.00071 0.00000 -0.02166 -0.02221 1.44526 A51 1.75711 0.00009 0.00000 0.01604 0.01653 1.77364 A52 2.14752 -0.00051 0.00000 -0.00692 -0.00736 2.14016 A53 2.12891 0.00019 0.00000 0.00381 0.00396 2.13287 A54 2.00643 0.00032 0.00000 0.00318 0.00347 2.00990 A55 1.88066 -0.00056 0.00000 -0.04888 -0.05030 1.83036 A56 1.53138 -0.00015 0.00000 0.06646 0.06644 1.59783 D1 2.02482 -0.00010 0.00000 -0.00147 -0.00153 2.02330 D2 -2.03655 0.00009 0.00000 -0.00190 -0.00195 -2.03850 D3 -0.00711 0.00006 0.00000 -0.00032 -0.00043 -0.00754 D4 -2.02614 0.00015 0.00000 0.00514 0.00510 -2.02104 D5 2.03621 -0.00009 0.00000 0.00495 0.00491 2.04112 D6 0.00582 0.00001 0.00000 0.00449 0.00446 0.01029 D7 0.03204 -0.00027 0.00000 -0.01708 -0.01748 0.01456 D8 -3.09790 -0.00014 0.00000 0.00160 0.00086 -3.09704 D9 3.12770 -0.00001 0.00000 -0.01139 -0.01125 3.11646 D10 -0.00223 0.00013 0.00000 0.00729 0.00709 0.00486 D11 1.16781 -0.00011 0.00000 -0.03523 -0.03569 1.13211 D12 -1.96213 0.00002 0.00000 -0.01655 -0.01735 -1.97949 D13 1.19146 -0.00015 0.00000 -0.03366 -0.03394 1.15752 D14 -1.90361 -0.00040 0.00000 -0.03907 -0.03993 -1.94354 D15 -0.00238 -0.00009 0.00000 -0.00731 -0.00711 -0.00949 D16 3.10498 0.00012 0.00000 -0.00343 -0.00283 3.10215 D17 2.00913 0.00021 0.00000 0.01076 0.01133 2.02046 D18 0.54309 -0.00125 0.00000 0.01628 0.01665 0.55974 D19 -1.59669 -0.00083 0.00000 0.01439 0.01502 -1.58166 D20 2.61785 -0.00095 0.00000 0.01649 0.01726 2.63510 D21 -1.50469 -0.00090 0.00000 0.01081 0.01043 -1.49425 D22 2.63872 -0.00049 0.00000 0.00892 0.00881 2.64753 D23 0.57007 -0.00061 0.00000 0.01101 0.01104 0.58111 D24 -0.88666 0.00022 0.00000 -0.01336 -0.01484 -0.90150 D25 -0.23763 0.00122 0.00000 0.01331 0.01151 -0.22612 D26 2.24320 0.00010 0.00000 -0.03227 -0.03363 2.20958 D27 2.89223 0.00110 0.00000 -0.00561 -0.00728 2.88495 D28 0.00589 -0.00011 0.00000 -0.00416 -0.00399 0.00191 D29 -3.12749 -0.00001 0.00000 0.00964 0.01063 -3.11687 D30 2.62271 -0.00091 0.00000 -0.01047 -0.01144 2.61126 D31 0.46420 -0.00040 0.00000 -0.00603 -0.00674 0.45746 D32 -1.53144 -0.00060 0.00000 -0.00535 -0.00602 -1.53746 D33 -0.20926 -0.00040 0.00000 0.05345 0.05461 -0.15464 D34 -0.64378 -0.00062 0.00000 0.01220 0.01206 -0.63173 D35 -0.97134 0.00307 0.00000 0.09578 0.09626 -0.87508 D36 1.14886 0.00066 0.00000 0.06924 0.06948 1.21833 D37 -3.12237 0.00172 0.00000 0.08795 0.08836 -3.03401 D38 -2.24829 0.00244 0.00000 -0.01713 -0.01629 -2.26458 D39 -0.12810 0.00003 0.00000 -0.04367 -0.04307 -0.17117 D40 1.88385 0.00109 0.00000 -0.02496 -0.02418 1.85967 D41 -1.74957 -0.00041 0.00000 0.11087 0.10759 -1.64198 D42 0.17650 0.00012 0.00000 0.05973 0.05886 0.23536 D43 0.18499 0.00022 0.00000 -0.03237 -0.03216 0.15283 D44 -2.94078 -0.00024 0.00000 -0.04089 -0.04113 -2.98191 D45 -2.96920 0.00045 0.00000 -0.03702 -0.03666 -3.00586 D46 0.18821 -0.00001 0.00000 -0.04554 -0.04562 0.14259 D47 -1.50640 0.00034 0.00000 0.01744 0.01773 -1.48867 D48 -1.42730 0.00069 0.00000 0.01377 0.01436 -1.41294 D49 -0.01479 0.00031 0.00000 -0.00996 -0.00995 -0.02474 D50 3.09835 0.00020 0.00000 -0.00658 -0.00657 3.09179 D51 1.64847 0.00009 0.00000 0.02234 0.02247 1.67095 D52 1.72757 0.00044 0.00000 0.01867 0.01911 1.74668 D53 3.14008 0.00006 0.00000 -0.00505 -0.00521 3.13488 D54 -0.02996 -0.00005 0.00000 -0.00168 -0.00182 -0.03178 D55 1.76417 -0.00090 0.00000 -0.00073 -0.00202 1.76216 D56 0.05656 -0.00027 0.00000 -0.01394 -0.01381 0.04275 D57 -3.10159 -0.00063 0.00000 -0.02267 -0.02309 -3.12468 D58 -1.39418 -0.00040 0.00000 0.00838 0.00752 -1.38667 D59 -3.10180 0.00022 0.00000 -0.00483 -0.00427 -3.10607 D60 0.02324 -0.00014 0.00000 -0.01356 -0.01356 0.00968 D61 -1.87934 0.00093 0.00000 0.07720 0.07731 -1.80203 D62 0.24811 0.00016 0.00000 0.09315 0.09498 0.34308 D63 2.26097 -0.00004 0.00000 0.07489 0.07559 2.33656 D64 -0.42620 0.00076 0.00000 0.09669 0.09557 -0.33063 D65 1.70124 0.00000 0.00000 0.11264 0.11324 1.81448 D66 -2.56909 -0.00020 0.00000 0.09438 0.09386 -2.47523 D67 2.73080 0.00109 0.00000 0.10497 0.10446 2.83526 D68 -1.42494 0.00032 0.00000 0.12092 0.12212 -1.30282 D69 0.58792 0.00012 0.00000 0.10266 0.10274 0.69066 D70 0.54274 -0.00014 0.00000 -0.11848 -0.11943 0.42331 D71 2.68864 -0.00023 0.00000 -0.11423 -0.11483 2.57381 D72 -1.57433 -0.00029 0.00000 -0.12675 -0.12698 -1.70131 D73 -1.56101 0.00000 0.00000 -0.15503 -0.15441 -1.71542 D74 0.58489 -0.00009 0.00000 -0.15078 -0.14981 0.43507 D75 2.60510 -0.00016 0.00000 -0.16331 -0.16196 2.44313 D76 2.70079 -0.00005 0.00000 -0.13081 -0.13143 2.56936 D77 -1.43649 -0.00014 0.00000 -0.12656 -0.12683 -1.56333 D78 0.58372 -0.00021 0.00000 -0.13909 -0.13898 0.44473 D79 -0.24118 -0.00020 0.00000 -0.08294 -0.08202 -0.32320 D80 1.92459 -0.00164 0.00000 -0.05066 -0.05145 1.87314 D81 -2.30541 -0.00027 0.00000 -0.06078 -0.05996 -2.36536 D82 0.87474 -0.00015 0.00000 0.07968 0.07982 0.95456 D83 1.08412 -0.00020 0.00000 0.07776 0.07757 1.16169 D84 -0.35549 -0.00055 0.00000 0.08870 0.08877 -0.26672 D85 2.81272 -0.00044 0.00000 0.08551 0.08559 2.89831 D86 -1.26449 -0.00001 0.00000 0.06898 0.06860 -1.19589 D87 -1.05511 -0.00007 0.00000 0.06705 0.06635 -0.98875 D88 -2.49472 -0.00041 0.00000 0.07799 0.07755 -2.41717 D89 0.67350 -0.00030 0.00000 0.07480 0.07436 0.74786 D90 3.01104 -0.00012 0.00000 0.08217 0.08211 3.09315 D91 -3.06277 -0.00018 0.00000 0.08024 0.07986 -2.98290 D92 1.78081 -0.00052 0.00000 0.09118 0.09106 1.87187 D93 -1.33417 -0.00041 0.00000 0.08800 0.08788 -1.24629 D94 -1.16053 -0.00023 0.00000 -0.04185 -0.03955 -1.20008 D95 1.01664 -0.00012 0.00000 -0.01304 -0.01300 1.00364 D96 3.05255 -0.00002 0.00000 -0.02486 -0.02413 3.02842 Item Value Threshold Converged? Maximum Force 0.008880 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.266782 0.001800 NO RMS Displacement 0.049293 0.001200 NO Predicted change in Energy=-1.724294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.232954 0.232030 0.034768 2 6 0 1.229471 0.283196 -1.074644 3 6 0 1.462565 -0.995076 -0.730711 4 1 0 3.280401 0.526662 1.090760 5 1 0 0.442406 0.819779 -1.558632 6 1 0 0.942489 -1.919299 -0.833588 7 1 0 4.178847 0.250759 -0.521177 8 8 0 2.680242 -1.115196 -0.043247 9 8 0 2.282319 1.106199 -0.644385 10 6 0 -0.838173 0.516084 1.425777 11 6 0 -1.087872 -0.915146 1.265796 12 6 0 -1.865046 -1.388459 0.276463 13 6 0 -2.474525 -0.472636 -0.750584 14 6 0 -2.530272 1.012580 -0.331009 15 6 0 -1.513415 1.409626 0.699465 16 1 0 -0.097758 0.808956 2.167116 17 1 0 -0.617055 -1.573904 1.993084 18 1 0 -2.071768 -2.448257 0.154685 19 1 0 -1.907513 -0.568680 -1.696669 20 1 0 -2.413062 1.656099 -1.233130 21 1 0 -1.381033 2.481954 0.829657 22 1 0 -3.539798 1.248807 0.070556 23 1 0 -3.499387 -0.822049 -0.992667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290711 0.000000 3 C 2.286050 1.344100 0.000000 4 H 1.097351 2.992418 2.989644 0.000000 5 H 3.266731 1.068474 2.240509 3.893509 0.000000 6 H 3.260136 2.234156 1.065481 3.892515 2.877207 7 H 1.097333 3.001033 2.995696 1.865923 3.919323 8 O 1.458285 2.263629 1.403486 2.083713 3.323918 9 O 1.459152 1.403904 2.257168 2.083929 2.074407 10 C 4.311574 3.252921 3.496776 4.132191 3.261718 11 C 4.636915 3.504820 3.239932 4.603397 3.650905 12 C 5.354811 3.767752 3.498877 5.550351 3.683506 13 C 5.804193 3.794191 3.971652 6.124404 3.291165 14 C 5.827334 3.901366 4.487003 6.001788 3.221962 15 C 4.935238 3.455391 4.084661 4.890134 3.045021 16 H 3.996673 3.542170 3.753204 3.556711 3.764717 17 H 4.681770 4.033538 3.475474 4.518487 4.412126 18 H 5.944610 4.457607 3.922648 6.194521 4.465040 19 H 5.483011 3.309573 3.531616 5.990325 2.732945 20 H 5.959281 3.895899 4.722462 6.252329 2.993172 21 H 5.194505 3.908406 4.755055 5.061651 3.433902 22 H 6.848744 4.998982 5.540820 6.933789 4.323918 23 H 6.891380 4.856994 4.971874 7.219780 4.307394 6 7 8 9 10 6 H 0.000000 7 H 3.909061 0.000000 8 O 2.071474 2.083282 0.000000 9 O 3.314299 2.084173 2.335445 0.000000 10 C 3.769162 5.388091 4.147090 3.790947 0.000000 11 C 3.088382 5.682511 3.994033 4.369533 1.461631 12 C 3.065331 6.312836 4.564705 4.926653 2.450036 13 C 3.711565 6.696514 5.242598 5.013140 2.896854 14 C 4.572589 6.754910 5.635574 4.823692 2.489176 15 C 4.411741 5.935890 4.951071 4.038019 1.334877 16 H 4.186851 5.082111 4.037989 3.695627 1.087921 17 H 3.246775 5.714155 3.902464 4.748217 2.176874 18 H 3.215933 6.841905 4.939416 5.677213 3.453223 19 H 3.269800 6.252762 4.907136 4.633272 3.474172 20 H 4.919638 6.777546 5.919261 4.763992 3.293887 21 H 5.247492 6.141275 5.495035 4.181585 2.124782 22 H 5.562848 7.805366 6.655101 5.867583 3.110029 23 H 4.578158 7.767142 6.259006 6.104717 3.836864 11 12 13 14 15 11 C 0.000000 12 C 1.344174 0.000000 13 C 2.486848 1.504998 0.000000 14 C 2.889019 2.564475 1.544351 0.000000 15 C 2.430305 2.851640 2.563062 1.501172 0.000000 16 H 2.182941 3.395071 3.975484 3.492737 2.125768 17 H 1.088383 2.130413 3.491518 3.968842 3.373182 18 H 2.133787 1.086617 2.210159 3.524701 3.935962 19 H 3.093227 2.137075 1.107161 2.180193 3.132166 20 H 3.822573 3.442169 2.183608 1.114306 2.145935 21 H 3.437507 3.939593 3.524556 2.197033 1.088285 22 H 3.481844 3.130873 2.184593 1.111846 2.127820 23 H 3.305258 2.145363 1.109520 2.177806 3.433331 16 17 18 19 20 16 H 0.000000 17 H 2.444990 0.000000 18 H 4.307671 2.502078 0.000000 19 H 4.483518 4.036091 2.643350 0.000000 20 H 4.199995 4.905814 4.346061 2.328109 0.000000 21 H 2.496901 4.288031 5.023911 3.995733 2.449941 22 H 4.054217 4.495135 3.978753 3.015079 1.770598 23 H 4.920923 4.217563 2.449299 1.758943 2.716457 21 22 23 21 H 0.000000 22 H 2.599452 0.000000 23 H 4.327208 2.328201 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.125204 0.326088 0.348409 2 6 0 1.229082 0.383683 -0.935633 3 6 0 1.467746 -0.904217 -0.634041 4 1 0 3.068722 0.567773 1.417323 5 1 0 0.473346 0.924410 -1.462998 6 1 0 0.986435 -1.834675 -0.828562 7 1 0 4.116339 0.396574 -0.117232 8 8 0 2.621600 -1.028771 0.155186 9 8 0 2.214278 1.209707 -0.371701 10 6 0 -1.061191 0.437693 1.373744 11 6 0 -1.253296 -0.989330 1.122618 12 6 0 -1.924010 -1.430957 0.044697 13 6 0 -2.465222 -0.479584 -0.988260 14 6 0 -2.602145 0.980547 -0.504226 15 6 0 -1.694286 1.349903 0.632826 16 1 0 -0.399443 0.710854 2.192918 17 1 0 -0.830696 -1.672270 1.857180 18 1 0 -2.087688 -2.488014 -0.146548 19 1 0 -1.812773 -0.513292 -1.882116 20 1 0 -2.423174 1.671790 -1.359697 21 1 0 -1.605740 2.417194 0.826255 22 1 0 -3.650225 1.170868 -0.185627 23 1 0 -3.453417 -0.841642 -1.339573 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0128577 0.6456190 0.6027575 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 354.3504386567 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.014772 0.001477 0.000411 Ang= 1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.573103369010E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9985 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 0.000048408 0.000241772 -0.000192141 2 6 0.000606610 0.000966525 0.000779334 3 6 -0.000982062 -0.000863732 0.000274158 4 1 0.000033008 -0.000013332 -0.000043949 5 1 0.000580621 0.000608267 -0.000152062 6 1 0.000165900 -0.001847426 0.000051638 7 1 -0.000084548 0.000092721 -0.000023766 8 8 0.000167609 0.000611864 -0.000693729 9 8 0.000493939 0.000303290 -0.000232752 10 6 0.002472067 -0.004476713 0.004934217 11 6 -0.000800105 -0.004947970 -0.000975591 12 6 0.002017740 0.005800722 0.000232882 13 6 -0.001996598 -0.000552791 0.002091275 14 6 -0.000166824 0.000381815 -0.001972240 15 6 -0.004296143 0.005848499 -0.005632596 16 1 0.000250802 -0.000187046 0.000295756 17 1 -0.000103543 -0.000375217 0.000329138 18 1 -0.000194066 0.000649151 -0.000454904 19 1 0.001760261 -0.000500952 -0.000516146 20 1 -0.000486242 -0.002061979 0.001975116 21 1 0.000460041 0.000297427 -0.000586186 22 1 0.000194783 -0.000491135 0.000195197 23 1 -0.000141657 0.000516238 0.000317352 ------------------------------------------------------------------- Cartesian Forces: Max 0.005848499 RMS 0.001846217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008049037 RMS 0.000834398 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00517 -0.00126 0.00392 0.00524 0.00566 Eigenvalues --- 0.00641 0.00837 0.00890 0.01066 0.01224 Eigenvalues --- 0.01341 0.01425 0.01502 0.01658 0.01744 Eigenvalues --- 0.02095 0.02290 0.02312 0.02632 0.02898 Eigenvalues --- 0.02979 0.03161 0.03982 0.04403 0.04688 Eigenvalues --- 0.04899 0.05200 0.05648 0.05702 0.05738 Eigenvalues --- 0.06454 0.07255 0.08205 0.08585 0.08897 Eigenvalues --- 0.09766 0.10105 0.10719 0.13033 0.19676 Eigenvalues --- 0.20476 0.21619 0.22670 0.22960 0.23559 Eigenvalues --- 0.24001 0.24965 0.25152 0.26249 0.26556 Eigenvalues --- 0.26703 0.27563 0.28435 0.29234 0.29675 Eigenvalues --- 0.31754 0.32471 0.33264 0.38698 0.42099 Eigenvalues --- 0.56518 0.57294 0.66723 Eigenvectors required to have negative eigenvalues: R14 R12 R8 D33 R11 1 -0.53759 -0.32543 -0.22894 0.22435 -0.17385 D26 R13 D13 D36 D23 1 -0.17049 -0.16052 -0.15618 0.15505 0.14109 RFO step: Lambda0=2.973451947D-06 Lambda=-1.42432724D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.912 Iteration 1 RMS(Cart)= 0.04497099 RMS(Int)= 0.00166446 Iteration 2 RMS(Cart)= 0.00174245 RMS(Int)= 0.00064644 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00064644 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07369 -0.00004 0.00000 0.00003 0.00003 2.07372 R2 2.07366 -0.00006 0.00000 -0.00017 -0.00017 2.07349 R3 2.75576 0.00029 0.00000 -0.00043 -0.00041 2.75534 R4 2.75740 -0.00038 0.00000 -0.00214 -0.00211 2.75529 R5 2.53998 0.00152 0.00000 0.00232 0.00224 2.54222 R6 2.01912 0.00000 0.00000 -0.00103 -0.00116 2.01797 R7 2.65299 0.00026 0.00000 -0.00085 -0.00085 2.65215 R8 6.52974 0.00050 0.00000 0.07909 0.07877 6.60851 R9 2.01347 0.00140 0.00000 0.01361 0.01363 2.02709 R10 2.65220 -0.00002 0.00000 0.00301 0.00298 2.65519 R11 5.75426 -0.00012 0.00000 0.06839 0.06771 5.82197 R12 5.65628 0.00015 0.00000 -0.14637 -0.14619 5.51009 R13 5.79264 0.00058 0.00000 0.01347 0.01460 5.80723 R14 6.17903 -0.00042 0.00000 0.17198 0.17124 6.35027 R15 2.76208 0.00109 0.00000 0.00358 0.00404 2.76613 R16 2.52255 0.00805 0.00000 0.02475 0.02472 2.54727 R17 2.05587 0.00032 0.00000 0.00071 0.00071 2.05658 R18 2.54012 -0.00239 0.00000 -0.01362 -0.01303 2.52709 R19 2.05675 0.00040 0.00000 -0.00074 -0.00074 2.05600 R20 2.84403 -0.00105 0.00000 -0.01795 -0.01727 2.82676 R21 2.05341 -0.00055 0.00000 0.00414 0.00414 2.05755 R22 2.91840 -0.00174 0.00000 -0.00619 -0.00658 2.91182 R23 2.09223 0.00119 0.00000 0.01232 0.01228 2.10451 R24 2.09669 -0.00010 0.00000 0.00085 0.00085 2.09754 R25 2.83680 -0.00100 0.00000 -0.00267 -0.00342 2.83339 R26 2.10573 -0.00232 0.00000 -0.01570 -0.01459 2.09115 R27 2.10108 -0.00021 0.00000 -0.00116 -0.00116 2.09992 R28 2.05656 0.00028 0.00000 -0.00067 -0.00067 2.05589 A1 2.03274 0.00000 0.00000 -0.00008 -0.00008 2.03266 A2 1.89222 0.00001 0.00000 0.00032 0.00028 1.89250 A3 1.89148 0.00002 0.00000 0.00143 0.00142 1.89290 A4 1.89164 0.00002 0.00000 0.00024 0.00028 1.89193 A5 1.89184 -0.00017 0.00000 -0.00091 -0.00089 1.89094 A6 1.85630 0.00014 0.00000 -0.00113 -0.00114 1.85516 A7 2.37641 -0.00033 0.00000 0.00598 0.00537 2.38178 A8 1.92734 0.00031 0.00000 0.00651 0.00646 1.93380 A9 1.89263 0.00016 0.00000 0.00191 0.00161 1.89424 A10 1.97888 0.00003 0.00000 -0.01190 -0.01140 1.96749 A11 1.82022 0.00025 0.00000 0.01720 0.01762 1.83785 A12 2.36826 -0.00012 0.00000 0.02173 0.02101 2.38927 A13 1.93606 -0.00090 0.00000 -0.00934 -0.00923 1.92683 A14 1.97855 0.00103 0.00000 -0.01173 -0.01147 1.96708 A15 2.48782 -0.00023 0.00000 -0.00350 -0.00520 2.48262 A16 0.72648 -0.00050 0.00000 0.00112 0.00025 0.72673 A17 1.83577 -0.00057 0.00000 -0.03093 -0.03022 1.80554 A18 1.66357 -0.00036 0.00000 0.01852 0.01825 1.68182 A19 0.68526 -0.00016 0.00000 -0.01976 -0.01970 0.66555 A20 1.85040 0.00054 0.00000 0.00546 0.00537 1.85577 A21 1.85462 -0.00009 0.00000 -0.00154 -0.00155 1.85307 A22 2.10539 -0.00106 0.00000 0.01238 0.01111 2.11650 A23 2.04256 0.00024 0.00000 -0.00495 -0.00434 2.03821 A24 2.13511 0.00083 0.00000 -0.00725 -0.00665 2.12846 A25 2.12249 -0.00109 0.00000 -0.02796 -0.02859 2.09390 A26 2.03268 0.00074 0.00000 0.01302 0.01331 2.04599 A27 2.12800 0.00035 0.00000 0.01490 0.01520 2.14320 A28 1.36735 -0.00018 0.00000 0.00580 0.00439 1.37175 A29 1.80202 0.00047 0.00000 0.05124 0.05029 1.85231 A30 1.53555 -0.00010 0.00000 -0.04705 -0.04624 1.48931 A31 2.12016 0.00218 0.00000 0.04343 0.04192 2.16208 A32 2.13638 -0.00129 0.00000 -0.01845 -0.01833 2.11805 A33 2.02637 -0.00088 0.00000 -0.02475 -0.02340 2.00297 A34 1.99812 0.00085 0.00000 0.01205 0.00928 2.00739 A35 1.89965 -0.00064 0.00000 -0.02070 -0.02000 1.87964 A36 1.90851 0.00015 0.00000 0.00318 0.00427 1.91278 A37 1.91142 -0.00017 0.00000 0.00489 0.00631 1.91773 A38 1.90583 -0.00073 0.00000 -0.01204 -0.01139 1.89444 A39 1.83309 0.00050 0.00000 0.01279 0.01197 1.84506 A40 2.00029 -0.00005 0.00000 0.00920 0.00675 2.00704 A41 1.90884 0.00010 0.00000 -0.01349 -0.01173 1.89711 A42 1.91264 -0.00014 0.00000 0.00308 0.00340 1.91604 A43 1.90894 -0.00001 0.00000 -0.00222 -0.00225 1.90669 A44 1.88696 0.00003 0.00000 -0.00245 -0.00141 1.88555 A45 1.83921 0.00009 0.00000 0.00584 0.00532 1.84453 A46 1.22346 0.00005 0.00000 0.00538 0.00506 1.22853 A47 1.66999 0.00015 0.00000 -0.02216 -0.02261 1.64738 A48 1.86092 -0.00022 0.00000 0.00916 0.00958 1.87051 A49 1.51970 -0.00004 0.00000 0.00302 0.00254 1.52223 A50 1.44526 0.00022 0.00000 -0.01467 -0.01522 1.43004 A51 1.77364 -0.00020 0.00000 0.00460 0.00517 1.77881 A52 2.14016 -0.00069 0.00000 0.00448 0.00387 2.14404 A53 2.13287 0.00057 0.00000 -0.00826 -0.00768 2.12519 A54 2.00990 0.00012 0.00000 0.00397 0.00397 2.01387 A55 1.83036 0.00043 0.00000 -0.02935 -0.03006 1.80030 A56 1.59783 0.00044 0.00000 0.08380 0.08433 1.68216 D1 2.02330 0.00003 0.00000 -0.00720 -0.00721 2.01609 D2 -2.03850 0.00005 0.00000 -0.00692 -0.00693 -2.04543 D3 -0.00754 -0.00007 0.00000 -0.00844 -0.00841 -0.01595 D4 -2.02104 -0.00003 0.00000 0.00422 0.00418 -2.01686 D5 2.04112 0.00007 0.00000 0.00396 0.00393 2.04505 D6 0.01029 0.00006 0.00000 0.00471 0.00463 0.01491 D7 0.01456 0.00005 0.00000 0.00362 0.00389 0.01845 D8 -3.09704 -0.00035 0.00000 -0.02731 -0.02722 -3.12426 D9 3.11646 0.00037 0.00000 0.02430 0.02446 3.14092 D10 0.00486 -0.00003 0.00000 -0.00663 -0.00665 -0.00179 D11 1.13211 -0.00018 0.00000 -0.00067 -0.00100 1.13111 D12 -1.97949 -0.00058 0.00000 -0.03160 -0.03211 -2.01160 D13 1.15752 -0.00001 0.00000 -0.04890 -0.04890 1.10862 D14 -1.94354 -0.00034 0.00000 -0.07032 -0.07005 -2.01359 D15 -0.00949 -0.00002 0.00000 0.00093 0.00101 -0.00848 D16 3.10215 0.00021 0.00000 0.01687 0.01668 3.11883 D17 2.02046 0.00045 0.00000 0.01552 0.01580 2.03626 D18 0.55974 -0.00021 0.00000 0.02364 0.02337 0.58311 D19 -1.58166 0.00059 0.00000 0.01135 0.01149 -1.57017 D20 2.63510 0.00047 0.00000 0.01326 0.01356 2.64867 D21 -1.49425 -0.00077 0.00000 0.00649 0.00595 -1.48831 D22 2.64753 0.00003 0.00000 -0.00581 -0.00594 2.64159 D23 0.58111 -0.00010 0.00000 -0.00389 -0.00386 0.57725 D24 -0.90150 -0.00004 0.00000 -0.01080 -0.01041 -0.91191 D25 -0.22612 -0.00021 0.00000 -0.01985 -0.02109 -0.24722 D26 2.20958 0.00034 0.00000 0.02072 0.02124 2.23082 D27 2.88495 0.00017 0.00000 0.01167 0.01056 2.89551 D28 0.00191 0.00006 0.00000 0.00941 0.00938 0.01129 D29 -3.11687 -0.00023 0.00000 -0.01474 -0.01427 -3.13113 D30 2.61126 -0.00102 0.00000 -0.01286 -0.01435 2.59692 D31 0.45746 -0.00029 0.00000 -0.01898 -0.02007 0.43739 D32 -1.53746 -0.00046 0.00000 -0.02035 -0.02129 -1.55875 D33 -0.15464 0.00036 0.00000 0.08977 0.09009 -0.06456 D34 -0.63173 -0.00015 0.00000 0.02314 0.02304 -0.60868 D35 -0.87508 -0.00211 0.00000 -0.00785 -0.00786 -0.88294 D36 1.21833 0.00006 0.00000 0.03263 0.03240 1.25073 D37 -3.03401 -0.00083 0.00000 -0.00045 -0.00097 -3.03498 D38 -2.26458 -0.00217 0.00000 -0.06867 -0.06870 -2.33328 D39 -0.17117 0.00000 0.00000 -0.02819 -0.02844 -0.19961 D40 1.85967 -0.00089 0.00000 -0.06127 -0.06181 1.79786 D41 -1.64198 0.00018 0.00000 0.09861 0.09776 -1.54422 D42 0.23536 -0.00023 0.00000 0.03142 0.03051 0.26586 D43 0.15283 -0.00042 0.00000 -0.06809 -0.06801 0.08482 D44 -2.98191 -0.00029 0.00000 -0.06016 -0.06004 -3.04195 D45 -3.00586 -0.00011 0.00000 -0.05683 -0.05648 -3.06234 D46 0.14259 0.00002 0.00000 -0.04891 -0.04851 0.09407 D47 -1.48867 0.00003 0.00000 0.04844 0.04895 -1.43972 D48 -1.41294 0.00021 0.00000 0.03853 0.03938 -1.37356 D49 -0.02474 0.00056 0.00000 0.02217 0.02209 -0.00264 D50 3.09179 0.00043 0.00000 0.03183 0.03230 3.12409 D51 1.67095 -0.00029 0.00000 0.03654 0.03679 1.70773 D52 1.74668 -0.00011 0.00000 0.02662 0.02721 1.77389 D53 3.13488 0.00024 0.00000 0.01026 0.00993 -3.13838 D54 -0.03178 0.00011 0.00000 0.01993 0.02014 -0.01164 D55 1.76216 -0.00010 0.00000 0.05858 0.05872 1.82088 D56 0.04275 -0.00030 0.00000 -0.00013 -0.00008 0.04268 D57 -3.12468 0.00008 0.00000 0.01071 0.01120 -3.11348 D58 -1.38667 -0.00023 0.00000 0.05020 0.05027 -1.33639 D59 -3.10607 -0.00042 0.00000 -0.00851 -0.00852 -3.11459 D60 0.00968 -0.00005 0.00000 0.00233 0.00276 0.01243 D61 -1.80203 -0.00028 0.00000 0.05592 0.05580 -1.74622 D62 0.34308 -0.00038 0.00000 0.05494 0.05517 0.39825 D63 2.33656 -0.00005 0.00000 0.06066 0.06081 2.39737 D64 -0.33063 0.00018 0.00000 0.10074 0.10141 -0.22922 D65 1.81448 0.00007 0.00000 0.09976 0.10078 1.91526 D66 -2.47523 0.00040 0.00000 0.10548 0.10642 -2.36881 D67 2.83526 -0.00017 0.00000 0.09054 0.09081 2.92607 D68 -1.30282 -0.00027 0.00000 0.08956 0.09018 -1.21263 D69 0.69066 0.00006 0.00000 0.09528 0.09582 0.78648 D70 0.42331 -0.00020 0.00000 -0.13932 -0.13910 0.28422 D71 2.57381 -0.00018 0.00000 -0.14611 -0.14634 2.42748 D72 -1.70131 -0.00010 0.00000 -0.14492 -0.14464 -1.84595 D73 -1.71542 0.00015 0.00000 -0.12454 -0.12432 -1.83975 D74 0.43507 0.00017 0.00000 -0.13133 -0.13156 0.30351 D75 2.44313 0.00025 0.00000 -0.13014 -0.12987 2.31327 D76 2.56936 0.00004 0.00000 -0.13585 -0.13574 2.43362 D77 -1.56333 0.00007 0.00000 -0.14264 -0.14298 -1.70630 D78 0.44473 0.00015 0.00000 -0.14145 -0.14128 0.30345 D79 -0.32320 0.00030 0.00000 -0.03632 -0.03422 -0.35742 D80 1.87314 0.00083 0.00000 -0.03200 -0.03200 1.84114 D81 -2.36536 0.00017 0.00000 -0.03682 -0.03573 -2.40109 D82 0.95456 0.00013 0.00000 0.07165 0.07173 1.02629 D83 1.16169 0.00012 0.00000 0.07300 0.07297 1.23467 D84 -0.26672 -0.00013 0.00000 0.08009 0.08098 -0.18574 D85 2.89831 -0.00001 0.00000 0.07122 0.07153 2.96984 D86 -1.19589 0.00004 0.00000 0.08449 0.08406 -1.11183 D87 -0.98875 0.00004 0.00000 0.08584 0.08530 -0.90345 D88 -2.41717 -0.00021 0.00000 0.09293 0.09331 -2.32386 D89 0.74786 -0.00009 0.00000 0.08406 0.08386 0.83172 D90 3.09315 -0.00007 0.00000 0.08005 0.07970 -3.11034 D91 -2.98290 -0.00007 0.00000 0.08140 0.08094 -2.90196 D92 1.87187 -0.00032 0.00000 0.08849 0.08895 1.96082 D93 -1.24629 -0.00020 0.00000 0.07962 0.07950 -1.16679 D94 -1.20008 -0.00004 0.00000 -0.02951 -0.02909 -1.22917 D95 1.00364 -0.00005 0.00000 -0.02876 -0.03017 0.97347 D96 3.02842 0.00003 0.00000 -0.02959 -0.03010 2.99832 Item Value Threshold Converged? Maximum Force 0.008049 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.234439 0.001800 NO RMS Displacement 0.044890 0.001200 NO Predicted change in Energy=-8.556347D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.257912 0.219967 0.031055 2 6 0 1.247870 0.296631 -1.059519 3 6 0 1.470356 -0.990559 -0.737916 4 1 0 3.313428 0.494637 1.092038 5 1 0 0.473183 0.851366 -1.541659 6 1 0 0.961595 -1.927179 -0.858634 7 1 0 4.200181 0.245471 -0.530565 8 8 0 2.698792 -1.122924 -0.068865 9 8 0 2.307497 1.108754 -0.626697 10 6 0 -0.878416 0.517867 1.452905 11 6 0 -1.063771 -0.921389 1.261046 12 6 0 -1.841764 -1.368457 0.269498 13 6 0 -2.519863 -0.479188 -0.723970 14 6 0 -2.529527 1.017694 -0.358554 15 6 0 -1.554207 1.415674 0.708430 16 1 0 -0.175768 0.823051 2.225911 17 1 0 -0.559135 -1.585721 1.959423 18 1 0 -2.016081 -2.433074 0.122183 19 1 0 -2.018047 -0.625685 -1.707308 20 1 0 -2.330087 1.607457 -1.273397 21 1 0 -1.434726 2.487043 0.855022 22 1 0 -3.546210 1.316613 -0.024132 23 1 0 -3.568195 -0.814018 -0.868607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288121 0.000000 3 C 2.291734 1.345283 0.000000 4 H 1.097365 2.989136 2.991898 0.000000 5 H 3.259878 1.067862 2.243444 3.889807 0.000000 6 H 3.267239 2.251142 1.072692 3.898901 2.902650 7 H 1.097241 2.999759 3.003783 1.865812 3.908955 8 O 1.458065 2.258695 1.405064 2.083741 3.319679 9 O 1.458035 1.403456 2.262806 2.084007 2.065941 10 C 4.384017 3.298834 3.548489 4.207412 3.302340 11 C 4.636002 3.494607 3.228379 4.603647 3.655139 12 C 5.346647 3.752950 3.482502 5.542895 3.683324 13 C 5.868693 3.861385 4.022877 6.186558 3.375991 14 C 5.855135 3.908965 4.491776 6.043006 3.231667 15 C 5.004501 3.497075 4.126724 4.968836 3.080853 16 H 4.119619 3.619104 3.844890 3.683479 3.823156 17 H 4.642086 3.990304 3.427636 4.480736 4.388923 18 H 5.904399 4.416003 3.869866 6.157579 4.444362 19 H 5.618965 3.454925 3.638929 6.125037 2.900922 20 H 5.903597 3.816515 4.634630 6.219559 2.915813 21 H 5.276305 3.957232 4.803193 5.154689 3.472699 22 H 6.892151 5.009550 5.567626 6.998294 4.321443 23 H 6.962345 4.946156 5.043336 7.274162 4.422583 6 7 8 9 10 6 H 0.000000 7 H 3.913627 0.000000 8 O 2.070849 2.083228 0.000000 9 O 3.328985 2.082487 2.333382 0.000000 10 C 3.834984 5.458983 4.219525 3.850186 0.000000 11 C 3.099478 5.681604 3.995767 4.364688 1.463771 12 C 3.073056 6.304757 4.559761 4.914886 2.426254 13 C 3.772977 6.761769 5.298859 5.082758 2.902973 14 C 4.594593 6.776052 5.656985 4.845306 2.501475 15 C 4.467618 6.001455 5.013647 4.097502 1.347959 16 H 4.286232 5.203911 4.161239 3.792836 1.088297 17 H 3.220351 5.674892 3.865517 4.708056 2.187141 18 H 3.175608 6.800191 4.897246 5.639033 3.431204 19 H 3.360417 6.388270 5.017998 4.783966 3.548721 20 H 4.847768 6.712020 5.847692 4.708940 3.275252 21 H 5.307007 6.220665 5.565195 4.254339 2.131806 22 H 5.615949 7.836479 6.704729 5.888309 3.152262 23 H 4.664571 7.847576 6.325356 6.187029 3.794502 11 12 13 14 15 11 C 0.000000 12 C 1.337277 0.000000 13 C 2.501206 1.495859 0.000000 14 C 2.920889 2.561481 1.540870 0.000000 15 C 2.451076 2.833149 2.564130 1.499364 0.000000 16 H 2.182335 3.377248 3.986528 3.501075 2.134021 17 H 1.087991 2.132648 3.502779 4.004152 3.400518 18 H 2.118749 1.088806 2.188022 3.521724 3.920443 19 H 3.131966 2.119091 1.113659 2.186651 3.196574 20 H 3.797634 3.387483 2.166096 1.106587 2.136916 21 H 3.452517 3.920892 3.531185 2.197804 1.087933 22 H 3.580900 3.193893 2.183590 1.111232 2.124744 23 H 3.289238 2.140852 1.109969 2.166600 3.393334 16 17 18 19 20 16 H 0.000000 17 H 2.453604 0.000000 18 H 4.291244 2.493221 0.000000 19 H 4.578542 4.061405 2.571711 0.000000 20 H 4.183485 4.876862 4.286273 2.296208 0.000000 21 H 2.496634 4.309730 5.008251 4.073681 2.470934 22 H 4.082423 4.613096 4.052513 2.990132 1.767543 23 H 4.874895 4.200919 2.451951 1.772526 2.749601 21 22 23 21 H 0.000000 22 H 2.569277 0.000000 23 H 4.291805 2.291988 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.147128 0.331354 0.343840 2 6 0 1.242782 0.389715 -0.923266 3 6 0 1.478445 -0.901735 -0.629316 4 1 0 3.096954 0.565920 1.414667 5 1 0 0.496740 0.939169 -1.454160 6 1 0 1.014571 -1.847888 -0.830025 7 1 0 4.135031 0.407274 -0.127565 8 8 0 2.644935 -1.022909 0.144519 9 8 0 2.230844 1.215996 -0.365877 10 6 0 -1.108736 0.448202 1.389578 11 6 0 -1.227335 -0.987409 1.129617 12 6 0 -1.896736 -1.418733 0.055293 13 6 0 -2.511566 -0.512257 -0.963471 14 6 0 -2.604746 0.968230 -0.546630 15 6 0 -1.744127 1.353549 0.619113 16 1 0 -0.489736 0.744073 2.234380 17 1 0 -0.765986 -1.662945 1.846927 18 1 0 -2.021010 -2.481570 -0.145789 19 1 0 -1.918029 -0.604978 -1.901208 20 1 0 -2.343186 1.599045 -1.417373 21 1 0 -1.674594 2.421498 0.814682 22 1 0 -3.657051 1.222960 -0.296424 23 1 0 -3.530591 -0.872744 -1.215795 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0118037 0.6368702 0.5950778 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 353.5895111392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004605 0.000428 -0.002287 Ang= 0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.571964826548E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9985 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 0.000104559 -0.000190308 -0.000126404 2 6 -0.000605780 -0.000645464 -0.000312099 3 6 0.000565989 -0.000907525 -0.000612204 4 1 0.000004728 -0.000009997 -0.000022249 5 1 -0.000561871 0.000204367 0.000151860 6 1 0.000870748 0.002469190 0.000537449 7 1 0.000051866 -0.000061909 0.000026698 8 8 0.000183871 -0.000218026 0.000105905 9 8 0.000292767 -0.000529079 0.000093724 10 6 -0.002801679 0.005435241 -0.002438811 11 6 0.000741659 0.005629121 0.003003308 12 6 -0.002554758 -0.007063873 -0.001927727 13 6 -0.000914149 0.000879246 -0.001471111 14 6 0.001127309 0.000447198 0.000408650 15 6 0.004858180 -0.006245086 0.004400004 16 1 -0.000175433 0.000192202 -0.000302907 17 1 -0.000042489 0.000230209 -0.000197281 18 1 -0.000076792 -0.000693547 -0.000662951 19 1 -0.000830999 0.000897870 0.000716185 20 1 -0.000270019 0.001568200 -0.001000738 21 1 -0.000027540 -0.000113957 -0.000211025 22 1 -0.000224413 -0.000478507 0.000131219 23 1 0.000284249 -0.000795566 -0.000289495 ------------------------------------------------------------------- Cartesian Forces: Max 0.007063873 RMS 0.001905174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007418630 RMS 0.000852456 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00509 -0.00097 0.00394 0.00524 0.00567 Eigenvalues --- 0.00644 0.00845 0.00890 0.01066 0.01238 Eigenvalues --- 0.01353 0.01421 0.01505 0.01658 0.01748 Eigenvalues --- 0.02098 0.02297 0.02317 0.02659 0.02905 Eigenvalues --- 0.02992 0.03171 0.04013 0.04442 0.04687 Eigenvalues --- 0.04910 0.05219 0.05655 0.05706 0.05762 Eigenvalues --- 0.06525 0.07256 0.08362 0.08586 0.08899 Eigenvalues --- 0.09871 0.10102 0.10819 0.13072 0.19828 Eigenvalues --- 0.20600 0.21701 0.22733 0.22997 0.23633 Eigenvalues --- 0.24017 0.24981 0.25157 0.26260 0.26566 Eigenvalues --- 0.26727 0.27578 0.28447 0.29267 0.29842 Eigenvalues --- 0.31840 0.32494 0.33338 0.38720 0.42115 Eigenvalues --- 0.56637 0.57630 0.66837 Eigenvectors required to have negative eigenvalues: R14 R12 R8 D33 R11 1 -0.55884 -0.31128 -0.23743 0.21439 -0.18535 D26 R13 D13 D36 D23 1 -0.16761 -0.15957 -0.14938 0.14852 0.14168 RFO step: Lambda0=1.810520853D-05 Lambda=-1.11833000D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.903 Iteration 1 RMS(Cart)= 0.04640505 RMS(Int)= 0.00162001 Iteration 2 RMS(Cart)= 0.00167110 RMS(Int)= 0.00064636 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00064636 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07372 -0.00002 0.00000 0.00006 0.00006 2.07378 R2 2.07349 0.00003 0.00000 0.00006 0.00006 2.07354 R3 2.75534 -0.00028 0.00000 -0.00029 -0.00011 2.75524 R4 2.75529 0.00017 0.00000 0.00169 0.00185 2.75714 R5 2.54222 -0.00088 0.00000 0.00106 0.00038 2.54259 R6 2.01797 0.00020 0.00000 0.00708 0.00634 2.02430 R7 2.65215 0.00013 0.00000 -0.00053 -0.00062 2.65153 R8 6.60851 0.00022 0.00000 0.07265 0.07252 6.68103 R9 2.02709 -0.00191 0.00000 -0.01397 -0.01375 2.01335 R10 2.65519 0.00011 0.00000 -0.00142 -0.00148 2.65370 R11 5.82197 0.00021 0.00000 0.00377 0.00393 5.82590 R12 5.51009 -0.00026 0.00000 -0.16875 -0.16971 5.34038 R13 5.80723 0.00045 0.00000 0.03399 0.03371 5.84094 R14 6.35027 0.00068 0.00000 0.16475 0.16605 6.51631 R15 2.76613 -0.00039 0.00000 -0.00384 -0.00366 2.76247 R16 2.54727 -0.00742 0.00000 -0.02580 -0.02561 2.52167 R17 2.05658 -0.00027 0.00000 -0.00094 -0.00094 2.05564 R18 2.52709 0.00467 0.00000 0.01596 0.01594 2.54303 R19 2.05600 -0.00029 0.00000 0.00184 0.00184 2.05784 R20 2.82676 0.00083 0.00000 0.01116 0.01054 2.83731 R21 2.05755 0.00078 0.00000 -0.00108 -0.00108 2.05646 R22 2.91182 0.00135 0.00000 0.00225 0.00234 2.91416 R23 2.10451 -0.00095 0.00000 -0.00929 -0.00863 2.09588 R24 2.09754 0.00001 0.00000 0.00130 0.00130 2.09884 R25 2.83339 0.00142 0.00000 -0.00712 -0.00755 2.82583 R26 2.09115 0.00117 0.00000 0.01097 0.01140 2.10254 R27 2.09992 0.00012 0.00000 0.00134 0.00134 2.10127 R28 2.05589 -0.00014 0.00000 0.00408 0.00408 2.05997 A1 2.03266 -0.00002 0.00000 0.00010 0.00010 2.03276 A2 1.89250 0.00000 0.00000 -0.00082 -0.00083 1.89168 A3 1.89290 -0.00003 0.00000 -0.00097 -0.00093 1.89198 A4 1.89193 0.00000 0.00000 0.00067 0.00065 1.89257 A5 1.89094 0.00016 0.00000 0.00015 0.00008 1.89102 A6 1.85516 -0.00013 0.00000 0.00096 0.00103 1.85620 A7 2.38178 0.00017 0.00000 -0.00634 -0.00833 2.37344 A8 1.93380 -0.00038 0.00000 -0.00456 -0.00424 1.92956 A9 1.89424 -0.00014 0.00000 -0.00586 -0.00596 1.88828 A10 1.96749 0.00022 0.00000 0.01063 0.01217 1.97966 A11 1.83785 0.00041 0.00000 0.03206 0.03192 1.86977 A12 2.38927 -0.00021 0.00000 -0.01480 -0.01592 2.37335 A13 1.92683 0.00058 0.00000 0.00549 0.00563 1.93247 A14 1.96708 -0.00037 0.00000 0.00930 0.01024 1.97732 A15 2.48262 0.00038 0.00000 0.03291 0.03211 2.51473 A16 0.72673 0.00037 0.00000 0.00591 0.00543 0.73215 A17 1.80554 0.00113 0.00000 0.02564 0.02584 1.83139 A18 1.68182 0.00066 0.00000 0.06789 0.06747 1.74928 A19 0.66555 0.00005 0.00000 -0.01014 -0.01068 0.65487 A20 1.85577 -0.00024 0.00000 -0.00337 -0.00360 1.85217 A21 1.85307 0.00018 0.00000 0.00149 0.00118 1.85425 A22 2.11650 0.00048 0.00000 -0.02030 -0.02089 2.09561 A23 2.03821 0.00005 0.00000 0.00819 0.00849 2.04670 A24 2.12846 -0.00053 0.00000 0.01212 0.01241 2.14087 A25 2.09390 0.00111 0.00000 0.02974 0.02879 2.12269 A26 2.04599 -0.00062 0.00000 -0.01191 -0.01157 2.03442 A27 2.14320 -0.00048 0.00000 -0.01751 -0.01717 2.12603 A28 1.37175 0.00053 0.00000 0.02304 0.02299 1.39474 A29 1.85231 -0.00047 0.00000 0.01181 0.01154 1.86385 A30 1.48931 0.00025 0.00000 -0.02826 -0.02767 1.46164 A31 2.16208 -0.00238 0.00000 -0.01995 -0.02062 2.14146 A32 2.11805 0.00193 0.00000 0.01675 0.01733 2.13539 A33 2.00297 0.00046 0.00000 0.00326 0.00334 2.00631 A34 2.00739 -0.00066 0.00000 0.00900 0.00691 2.01430 A35 1.87964 0.00047 0.00000 0.01398 0.01291 1.89255 A36 1.91278 -0.00042 0.00000 -0.01956 -0.01843 1.89435 A37 1.91773 -0.00020 0.00000 -0.00864 -0.00633 1.91140 A38 1.89444 0.00110 0.00000 0.01084 0.01100 1.90544 A39 1.84506 -0.00027 0.00000 -0.00725 -0.00753 1.83753 A40 2.00704 0.00035 0.00000 0.01018 0.00765 2.01469 A41 1.89711 -0.00005 0.00000 0.01475 0.01642 1.91353 A42 1.91604 -0.00026 0.00000 -0.01091 -0.01005 1.90599 A43 1.90669 -0.00009 0.00000 -0.01274 -0.01255 1.89415 A44 1.88555 0.00008 0.00000 0.00452 0.00517 1.89071 A45 1.84453 -0.00006 0.00000 -0.00751 -0.00824 1.83629 A46 1.22853 0.00067 0.00000 0.01951 0.02017 1.24870 A47 1.64738 -0.00024 0.00000 -0.01809 -0.01874 1.62864 A48 1.87051 0.00000 0.00000 0.00691 0.00673 1.87723 A49 1.52223 0.00075 0.00000 0.01665 0.01673 1.53896 A50 1.43004 -0.00030 0.00000 -0.01192 -0.01260 1.41744 A51 1.77881 -0.00007 0.00000 -0.00151 -0.00111 1.77770 A52 2.14404 0.00105 0.00000 0.02221 0.02214 2.16618 A53 2.12519 -0.00074 0.00000 -0.00319 -0.00314 2.12205 A54 2.01387 -0.00032 0.00000 -0.01903 -0.01901 1.99486 A55 1.80030 -0.00016 0.00000 -0.04859 -0.04963 1.75067 A56 1.68216 -0.00022 0.00000 0.06556 0.06574 1.74790 D1 2.01609 0.00003 0.00000 0.00054 0.00049 2.01658 D2 -2.04543 0.00001 0.00000 0.00057 0.00050 -2.04493 D3 -0.01595 0.00013 0.00000 0.00156 0.00144 -0.01451 D4 -2.01686 0.00002 0.00000 0.00071 0.00068 -2.01617 D5 2.04505 -0.00005 0.00000 0.00113 0.00112 2.04617 D6 0.01491 -0.00006 0.00000 -0.00021 -0.00020 0.01472 D7 0.01845 -0.00001 0.00000 0.03269 0.03207 0.05052 D8 -3.12426 0.00004 0.00000 0.02226 0.02161 -3.10265 D9 3.14092 0.00007 0.00000 0.01274 0.01258 -3.12969 D10 -0.00179 0.00011 0.00000 0.00231 0.00212 0.00033 D11 1.13111 -0.00014 0.00000 -0.01992 -0.02004 1.11108 D12 -2.01160 -0.00009 0.00000 -0.03036 -0.03049 -2.04209 D13 1.10862 -0.00034 0.00000 -0.08432 -0.08466 1.02396 D14 -2.01359 -0.00041 0.00000 -0.06397 -0.06464 -2.07823 D15 -0.00848 -0.00003 0.00000 -0.00124 -0.00113 -0.00962 D16 3.11883 0.00003 0.00000 -0.01630 -0.01609 3.10274 D17 2.03626 -0.00015 0.00000 0.00773 0.00794 2.04420 D18 0.58311 0.00063 0.00000 0.03807 0.03809 0.62120 D19 -1.57017 -0.00049 0.00000 0.01027 0.01054 -1.55963 D20 2.64867 -0.00005 0.00000 0.03611 0.03663 2.68530 D21 -1.48831 0.00093 0.00000 0.02923 0.02889 -1.45942 D22 2.64159 -0.00019 0.00000 0.00143 0.00135 2.64294 D23 0.57725 0.00025 0.00000 0.02727 0.02744 0.60469 D24 -0.91191 0.00038 0.00000 -0.01663 -0.01688 -0.92879 D25 -0.24722 0.00045 0.00000 -0.01366 -0.01507 -0.26228 D26 2.23082 0.00033 0.00000 -0.00603 -0.00623 2.22459 D27 2.89551 0.00040 0.00000 -0.00305 -0.00441 2.89110 D28 0.01129 -0.00015 0.00000 -0.00237 -0.00219 0.00910 D29 -3.13113 -0.00011 0.00000 -0.01012 -0.01012 -3.14125 D30 2.59692 0.00110 0.00000 0.01185 0.01104 2.60796 D31 0.43739 0.00014 0.00000 -0.00928 -0.01002 0.42737 D32 -1.55875 0.00051 0.00000 0.01211 0.01146 -1.54730 D33 -0.06456 -0.00034 0.00000 0.07392 0.07559 0.01103 D34 -0.60868 -0.00012 0.00000 0.01531 0.01517 -0.59351 D35 -0.88294 0.00198 0.00000 0.05519 0.05533 -0.82761 D36 1.25073 -0.00036 0.00000 0.03868 0.03863 1.28936 D37 -3.03498 0.00016 0.00000 0.03464 0.03466 -3.00032 D38 -2.33328 0.00235 0.00000 -0.02032 -0.01955 -2.35283 D39 -0.19961 0.00000 0.00000 -0.03684 -0.03625 -0.23586 D40 1.79786 0.00053 0.00000 -0.04088 -0.04022 1.75764 D41 -1.54422 -0.00076 0.00000 0.09119 0.09014 -1.45408 D42 0.26586 0.00023 0.00000 0.04784 0.04704 0.31290 D43 0.08482 0.00040 0.00000 -0.02262 -0.02240 0.06242 D44 -3.04195 -0.00010 0.00000 -0.04681 -0.04691 -3.08886 D45 -3.06234 0.00041 0.00000 -0.02144 -0.02117 -3.08351 D46 0.09407 -0.00008 0.00000 -0.04562 -0.04568 0.04840 D47 -1.43972 0.00035 0.00000 0.01657 0.01656 -1.42315 D48 -1.37356 0.00009 0.00000 0.00453 0.00502 -1.36854 D49 -0.00264 0.00005 0.00000 -0.00269 -0.00275 -0.00540 D50 3.12409 -0.00024 0.00000 -0.00378 -0.00380 3.12029 D51 1.70773 0.00033 0.00000 0.01535 0.01528 1.72302 D52 1.77389 0.00007 0.00000 0.00331 0.00374 1.77763 D53 -3.13838 0.00003 0.00000 -0.00392 -0.00403 3.14078 D54 -0.01164 -0.00025 0.00000 -0.00501 -0.00508 -0.01672 D55 1.82088 -0.00056 0.00000 -0.00650 -0.00735 1.81352 D56 0.04268 -0.00048 0.00000 -0.03687 -0.03662 0.00606 D57 -3.11348 -0.00057 0.00000 -0.03133 -0.03151 3.13819 D58 -1.33639 -0.00003 0.00000 0.01916 0.01852 -1.31787 D59 -3.11459 0.00005 0.00000 -0.01120 -0.01074 -3.12533 D60 0.01243 -0.00004 0.00000 -0.00566 -0.00563 0.00680 D61 -1.74622 0.00067 0.00000 0.08025 0.08047 -1.66575 D62 0.39825 0.00032 0.00000 0.08583 0.08701 0.48526 D63 2.39737 0.00004 0.00000 0.07475 0.07548 2.47284 D64 -0.22922 0.00041 0.00000 0.11130 0.11055 -0.11867 D65 1.91526 0.00005 0.00000 0.11689 0.11708 2.03234 D66 -2.36881 -0.00023 0.00000 0.10581 0.10556 -2.26326 D67 2.92607 0.00048 0.00000 0.10597 0.10567 3.03174 D68 -1.21263 0.00012 0.00000 0.11156 0.11220 -1.10044 D69 0.78648 -0.00016 0.00000 0.10048 0.10067 0.88715 D70 0.28422 0.00024 0.00000 -0.12317 -0.12349 0.16073 D71 2.42748 0.00033 0.00000 -0.12128 -0.12164 2.30584 D72 -1.84595 0.00009 0.00000 -0.12795 -0.12792 -1.97388 D73 -1.83975 0.00025 0.00000 -0.14130 -0.14053 -1.98028 D74 0.30351 0.00034 0.00000 -0.13941 -0.13869 0.16482 D75 2.31327 0.00010 0.00000 -0.14608 -0.14497 2.16829 D76 2.43362 0.00007 0.00000 -0.13402 -0.13420 2.29942 D77 -1.70630 0.00016 0.00000 -0.13213 -0.13235 -1.83865 D78 0.30345 -0.00008 0.00000 -0.13880 -0.13864 0.16482 D79 -0.35742 -0.00031 0.00000 -0.06317 -0.06156 -0.41899 D80 1.84114 -0.00095 0.00000 -0.04810 -0.04829 1.79285 D81 -2.40109 0.00009 0.00000 -0.04366 -0.04263 -2.44372 D82 1.02629 0.00003 0.00000 0.08573 0.08588 1.11217 D83 1.23467 0.00001 0.00000 0.08464 0.08433 1.31899 D84 -0.18574 -0.00045 0.00000 0.07781 0.07803 -0.10770 D85 2.96984 -0.00018 0.00000 0.07874 0.07891 3.04875 D86 -1.11183 -0.00008 0.00000 0.06901 0.06864 -1.04318 D87 -0.90345 -0.00010 0.00000 0.06792 0.06709 -0.83636 D88 -2.32386 -0.00056 0.00000 0.06109 0.06080 -2.26306 D89 0.83172 -0.00029 0.00000 0.06202 0.06168 0.89340 D90 -3.11034 0.00000 0.00000 0.08203 0.08207 -3.02827 D91 -2.90196 -0.00003 0.00000 0.08094 0.08052 -2.82145 D92 1.96082 -0.00049 0.00000 0.07411 0.07422 2.03504 D93 -1.16679 -0.00022 0.00000 0.07504 0.07510 -1.09169 D94 -1.22917 -0.00020 0.00000 -0.03862 -0.03661 -1.26578 D95 0.97347 0.00014 0.00000 -0.02440 -0.02435 0.94912 D96 2.99832 0.00016 0.00000 -0.02924 -0.02855 2.96978 Item Value Threshold Converged? Maximum Force 0.007419 0.000450 NO RMS Force 0.000852 0.000300 NO Maximum Displacement 0.255586 0.001800 NO RMS Displacement 0.046338 0.001200 NO Predicted change in Energy=-7.228902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.303829 0.201206 0.020405 2 6 0 1.282710 0.327319 -1.048131 3 6 0 1.496220 -0.968179 -0.754155 4 1 0 3.372555 0.454083 1.086052 5 1 0 0.494732 0.895027 -1.500127 6 1 0 0.972094 -1.883880 -0.902132 7 1 0 4.240982 0.226892 -0.549762 8 8 0 2.727594 -1.132728 -0.099449 9 8 0 2.357572 1.115584 -0.609864 10 6 0 -0.920194 0.531986 1.481392 11 6 0 -1.086017 -0.904772 1.268818 12 6 0 -1.845316 -1.386910 0.267843 13 6 0 -2.567475 -0.497895 -0.702956 14 6 0 -2.517124 1.009841 -0.383122 15 6 0 -1.584998 1.401863 0.718505 16 1 0 -0.246711 0.843644 2.276752 17 1 0 -0.556398 -1.563027 1.955873 18 1 0 -1.974451 -2.453846 0.096888 19 1 0 -2.153297 -0.675707 -1.716327 20 1 0 -2.240293 1.577362 -1.299202 21 1 0 -1.494965 2.477855 0.868276 22 1 0 -3.538238 1.362057 -0.119139 23 1 0 -3.627791 -0.823746 -0.758749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289671 0.000000 3 C 2.287980 1.345482 0.000000 4 H 1.097394 2.989692 2.988281 0.000000 5 H 3.268705 1.071216 2.242986 3.894178 0.000000 6 H 3.261233 2.237677 1.065417 3.896301 2.882324 7 H 1.097272 3.001637 3.000615 1.865923 3.922243 8 O 1.458009 2.262615 1.404279 2.083112 3.325562 9 O 1.459016 1.403128 2.259384 2.084204 2.076388 10 C 4.481771 3.360530 3.617626 4.311619 3.320131 11 C 4.696006 3.535133 3.280912 4.664628 3.661297 12 C 5.394166 3.801962 3.519329 5.593291 3.716017 13 C 5.956862 3.952727 4.091137 6.276207 3.457285 14 C 5.890689 3.917501 4.489672 6.095544 3.214368 15 C 5.082278 3.535449 4.156890 5.060703 3.082935 16 H 4.255604 3.696020 3.937881 3.829963 3.849311 17 H 4.664752 3.997470 3.451280 4.501333 4.369306 18 H 5.908925 4.433401 3.870018 6.166439 4.456711 19 H 5.793569 3.641249 3.785537 6.298000 3.086423 20 H 5.862803 3.746625 4.553942 6.201231 2.826007 21 H 5.378703 4.001612 4.842997 5.275968 3.474705 22 H 6.941248 5.017494 5.583817 7.073611 4.288367 23 H 7.050175 5.051902 5.126048 7.351257 4.527584 6 7 8 9 10 6 H 0.000000 7 H 3.907064 0.000000 8 O 2.071307 2.083672 0.000000 9 O 3.316889 2.083416 2.335026 0.000000 10 C 3.885659 5.554854 4.310068 3.931626 0.000000 11 C 3.147618 5.741499 4.058047 4.412435 1.461834 12 C 3.090893 6.349477 4.594673 4.969619 2.451676 13 C 3.806465 6.848640 5.367028 5.183441 2.923280 14 C 4.562635 6.805349 5.672578 4.881112 2.500988 15 C 4.467806 6.077097 5.068694 4.170177 1.334409 16 H 4.362359 5.339378 4.289390 3.897280 1.087799 17 H 3.256905 5.700603 3.897963 4.716904 2.178660 18 H 3.163073 6.799714 4.888060 5.657451 3.455937 19 H 3.448285 6.562192 5.162002 4.978044 3.633796 20 H 4.738912 6.662759 5.784799 4.672129 3.250719 21 H 5.314645 6.322876 5.639398 4.345425 2.119594 22 H 5.611798 7.873392 6.744257 5.921328 3.178816 23 H 4.722646 7.941354 6.396958 6.293468 3.766606 11 12 13 14 15 11 C 0.000000 12 C 1.345713 0.000000 13 C 2.499632 1.501437 0.000000 14 C 2.905635 2.572838 1.542108 0.000000 15 C 2.423301 2.836920 2.568052 1.495367 0.000000 16 H 2.185708 3.400974 4.008033 3.501046 2.128557 17 H 1.088963 2.131143 3.499758 3.991865 3.373376 18 H 2.135969 1.088234 2.194806 3.538648 3.924866 19 H 3.178467 2.130164 1.109090 2.179651 3.250795 20 H 3.753408 3.376174 2.183861 1.112618 2.128698 21 H 3.430719 3.926789 3.531874 2.183087 1.090090 22 H 3.616397 3.251548 2.177761 1.111943 2.125648 23 H 3.252416 2.132666 1.110658 2.176400 3.362829 16 17 18 19 20 16 H 0.000000 17 H 2.447638 0.000000 18 H 4.313969 2.502050 0.000000 19 H 4.678480 4.101521 2.545882 0.000000 20 H 4.159346 4.826288 4.274386 2.293007 0.000000 21 H 2.492507 4.288647 5.014640 4.130197 2.462593 22 H 4.104046 4.664028 4.129554 2.936248 1.767361 23 H 4.840057 4.165232 2.474444 1.764371 2.825342 21 22 23 21 H 0.000000 22 H 2.528825 0.000000 23 H 4.254024 2.279222 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.189144 0.309842 0.342313 2 6 0 1.274903 0.402001 -0.910596 3 6 0 1.499426 -0.893146 -0.623360 4 1 0 3.149252 0.540440 1.414465 5 1 0 0.516005 0.956925 -1.424051 6 1 0 1.019970 -1.819937 -0.838520 7 1 0 4.174664 0.375299 -0.135674 8 8 0 2.668030 -1.037034 0.141924 9 8 0 2.278913 1.210691 -0.356744 10 6 0 -1.162006 0.486126 1.401882 11 6 0 -1.262828 -0.949628 1.146144 12 6 0 -1.909161 -1.430619 0.068256 13 6 0 -2.563501 -0.540988 -0.948951 14 6 0 -2.589879 0.959958 -0.596018 15 6 0 -1.778297 1.353580 0.596675 16 1 0 -0.576436 0.798934 2.263605 17 1 0 -0.780405 -1.607768 1.867226 18 1 0 -1.988762 -2.496686 -0.135260 19 1 0 -2.050324 -0.683889 -1.921735 20 1 0 -2.245441 1.555751 -1.470269 21 1 0 -1.735885 2.428053 0.775573 22 1 0 -3.641674 1.276661 -0.423269 23 1 0 -3.603316 -0.895798 -1.111604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0059561 0.6219603 0.5822906 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 352.3526294431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006666 0.002011 0.001173 Ang= 0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.571397788929E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9985 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 0.000014350 0.000186640 -0.000114358 2 6 -0.001041339 -0.000217130 0.000561137 3 6 0.000439837 0.001111263 -0.001242024 4 1 0.000041938 0.000044381 -0.000023259 5 1 0.001534720 -0.000117489 0.000624227 6 1 -0.000383163 -0.001398024 0.000749579 7 1 -0.000056145 -0.000005811 -0.000017091 8 8 -0.000144912 0.000275724 -0.000412113 9 8 0.000169760 0.000202029 -0.000053002 10 6 0.001478556 -0.006859703 0.003040098 11 6 -0.001088749 -0.005344338 -0.002899767 12 6 0.002793779 0.004390738 0.003338968 13 6 -0.000183997 -0.001085444 0.000421019 14 6 -0.001317619 -0.000483361 -0.002448944 15 6 -0.002392688 0.009651406 -0.002234209 16 1 0.000036849 -0.000171141 -0.000026407 17 1 -0.000341251 -0.000187724 0.000085008 18 1 0.000177619 0.000503887 0.000637533 19 1 0.000519736 0.000027812 -0.000479230 20 1 -0.000718293 -0.001318724 0.000394485 21 1 0.000494714 0.000585848 -0.000098273 22 1 0.000073710 -0.000160581 0.000243819 23 1 -0.000107411 0.000369744 -0.000047197 ------------------------------------------------------------------- Cartesian Forces: Max 0.009651406 RMS 0.001952188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007977942 RMS 0.000856984 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00512 -0.00120 0.00391 0.00524 0.00570 Eigenvalues --- 0.00651 0.00842 0.00888 0.01065 0.01243 Eigenvalues --- 0.01355 0.01425 0.01512 0.01660 0.01749 Eigenvalues --- 0.02101 0.02300 0.02321 0.02686 0.02918 Eigenvalues --- 0.03003 0.03180 0.04022 0.04427 0.04690 Eigenvalues --- 0.04928 0.05267 0.05654 0.05705 0.05786 Eigenvalues --- 0.06545 0.07256 0.08509 0.08586 0.08900 Eigenvalues --- 0.09956 0.10157 0.10932 0.13054 0.19824 Eigenvalues --- 0.20691 0.21741 0.22750 0.23010 0.23665 Eigenvalues --- 0.24026 0.24992 0.25162 0.26272 0.26571 Eigenvalues --- 0.26746 0.27600 0.28448 0.29281 0.29981 Eigenvalues --- 0.31882 0.32506 0.33374 0.38758 0.42116 Eigenvalues --- 0.56686 0.58038 0.66946 Eigenvectors required to have negative eigenvalues: R14 R12 R8 D33 R11 1 -0.58063 -0.28795 -0.24322 0.20474 -0.19005 D26 R13 D36 D13 D23 1 -0.16800 -0.16238 0.14537 -0.14151 0.13983 RFO step: Lambda0=2.947764869D-05 Lambda=-1.31788152D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.942 Iteration 1 RMS(Cart)= 0.04701332 RMS(Int)= 0.00316087 Iteration 2 RMS(Cart)= 0.00336412 RMS(Int)= 0.00068671 Iteration 3 RMS(Cart)= 0.00000772 RMS(Int)= 0.00068667 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07378 -0.00001 0.00000 -0.00010 -0.00010 2.07367 R2 2.07354 -0.00004 0.00000 0.00006 0.00006 2.07360 R3 2.75524 0.00000 0.00000 0.00112 0.00120 2.75643 R4 2.75714 -0.00039 0.00000 -0.00169 -0.00156 2.75558 R5 2.54259 0.00014 0.00000 0.00077 0.00077 2.54336 R6 2.02430 -0.00091 0.00000 -0.00960 -0.01004 2.01426 R7 2.65153 0.00021 0.00000 0.00189 0.00188 2.65341 R8 6.68103 0.00021 0.00000 0.04155 0.04174 6.72277 R9 2.01335 0.00113 0.00000 0.01210 0.01230 2.02565 R10 2.65370 -0.00017 0.00000 -0.00144 -0.00152 2.65219 R11 5.82590 -0.00007 0.00000 0.01595 0.01547 5.84137 R12 5.34038 0.00058 0.00000 -0.23133 -0.23160 5.10878 R13 5.84094 0.00023 0.00000 -0.02812 -0.02751 5.81343 R14 6.51631 -0.00050 0.00000 0.08108 0.08077 6.59708 R15 2.76247 0.00093 0.00000 -0.00149 -0.00125 2.76121 R16 2.52167 0.00798 0.00000 0.02392 0.02406 2.54573 R17 2.05564 -0.00005 0.00000 0.00156 0.00156 2.05720 R18 2.54303 -0.00480 0.00000 -0.01838 -0.01829 2.52474 R19 2.05784 0.00000 0.00000 -0.00129 -0.00129 2.05655 R20 2.83731 0.00099 0.00000 -0.00258 -0.00262 2.83469 R21 2.05646 -0.00062 0.00000 0.00194 0.00194 2.05840 R22 2.91416 0.00003 0.00000 0.00273 0.00242 2.91659 R23 2.09588 0.00038 0.00000 0.00855 0.00878 2.10465 R24 2.09884 0.00000 0.00000 0.00176 0.00176 2.10060 R25 2.82583 0.00118 0.00000 0.01837 0.01795 2.84378 R26 2.10254 -0.00066 0.00000 -0.00367 -0.00270 2.09984 R27 2.10127 -0.00006 0.00000 -0.00151 -0.00151 2.09976 R28 2.05997 0.00061 0.00000 -0.00308 -0.00308 2.05689 A1 2.03276 0.00000 0.00000 -0.00006 -0.00006 2.03270 A2 1.89168 0.00011 0.00000 0.00057 0.00054 1.89222 A3 1.89198 0.00004 0.00000 0.00070 0.00068 1.89266 A4 1.89257 -0.00001 0.00000 -0.00113 -0.00114 1.89143 A5 1.89102 -0.00002 0.00000 0.00019 0.00017 1.89119 A6 1.85620 -0.00014 0.00000 -0.00029 -0.00021 1.85598 A7 2.37344 -0.00015 0.00000 0.00105 -0.00003 2.37341 A8 1.92956 -0.00002 0.00000 0.00097 0.00085 1.93041 A9 1.88828 0.00051 0.00000 0.01471 0.01448 1.90276 A10 1.97966 0.00018 0.00000 -0.00144 -0.00041 1.97925 A11 1.86977 -0.00013 0.00000 0.01424 0.01452 1.88429 A12 2.37335 0.00027 0.00000 0.00297 0.00193 2.37528 A13 1.93247 -0.00027 0.00000 -0.00172 -0.00148 1.93099 A14 1.97732 -0.00001 0.00000 -0.00113 -0.00041 1.97691 A15 2.51473 0.00037 0.00000 0.00631 0.00330 2.51803 A16 0.73215 0.00008 0.00000 0.01513 0.01422 0.74637 A17 1.83139 -0.00048 0.00000 0.00304 0.00306 1.83445 A18 1.74928 -0.00044 0.00000 0.04334 0.04282 1.79210 A19 0.65487 0.00022 0.00000 -0.00424 -0.00435 0.65052 A20 1.85217 0.00031 0.00000 0.00166 0.00147 1.85364 A21 1.85425 0.00011 0.00000 -0.00054 -0.00057 1.85368 A22 2.09561 0.00023 0.00000 0.03124 0.03021 2.12582 A23 2.04670 -0.00029 0.00000 -0.01199 -0.01154 2.03516 A24 2.14087 0.00005 0.00000 -0.01919 -0.01872 2.12215 A25 2.12269 -0.00043 0.00000 -0.02088 -0.02195 2.10074 A26 2.03442 0.00046 0.00000 0.00962 0.01012 2.04454 A27 2.12603 -0.00002 0.00000 0.01137 0.01187 2.13790 A28 1.39474 -0.00010 0.00000 0.02364 0.02350 1.41824 A29 1.86385 -0.00029 0.00000 0.01476 0.01369 1.87754 A30 1.46164 0.00007 0.00000 -0.03586 -0.03542 1.42622 A31 2.14146 0.00187 0.00000 0.02146 0.02036 2.16181 A32 2.13539 -0.00160 0.00000 -0.01483 -0.01422 2.12117 A33 2.00631 -0.00027 0.00000 -0.00656 -0.00610 2.00020 A34 2.01430 0.00075 0.00000 0.00756 0.00503 2.01933 A35 1.89255 -0.00007 0.00000 0.00335 0.00363 1.89619 A36 1.89435 0.00012 0.00000 -0.00237 -0.00141 1.89295 A37 1.91140 -0.00045 0.00000 -0.00367 -0.00218 1.90922 A38 1.90544 -0.00055 0.00000 -0.00577 -0.00519 1.90025 A39 1.83753 0.00015 0.00000 0.00035 -0.00032 1.83720 A40 2.01469 -0.00033 0.00000 0.00724 0.00449 2.01918 A41 1.91353 0.00022 0.00000 -0.01568 -0.01344 1.90009 A42 1.90599 0.00011 0.00000 0.00417 0.00461 1.91060 A43 1.89415 0.00001 0.00000 0.01029 0.00991 1.90406 A44 1.89071 -0.00006 0.00000 -0.00638 -0.00504 1.88568 A45 1.83629 0.00008 0.00000 -0.00016 -0.00088 1.83541 A46 1.24870 -0.00026 0.00000 0.01818 0.01746 1.26615 A47 1.62864 -0.00023 0.00000 -0.04227 -0.04301 1.58564 A48 1.87723 -0.00009 0.00000 0.00518 0.00588 1.88312 A49 1.53896 -0.00054 0.00000 0.01370 0.01276 1.55172 A50 1.41744 -0.00007 0.00000 -0.03281 -0.03366 1.38378 A51 1.77770 0.00011 0.00000 0.00049 0.00160 1.77930 A52 2.16618 -0.00205 0.00000 -0.02661 -0.02692 2.13926 A53 2.12205 0.00142 0.00000 0.01173 0.01209 2.13414 A54 1.99486 0.00063 0.00000 0.01507 0.01493 2.00979 A55 1.75067 0.00026 0.00000 -0.04103 -0.04142 1.70925 A56 1.74790 -0.00005 0.00000 0.08323 0.08322 1.83112 D1 2.01658 -0.00001 0.00000 0.00556 0.00556 2.02214 D2 -2.04493 0.00005 0.00000 0.00510 0.00508 -2.03984 D3 -0.01451 -0.00004 0.00000 0.00462 0.00461 -0.00990 D4 -2.01617 -0.00003 0.00000 -0.00465 -0.00467 -2.02085 D5 2.04617 -0.00004 0.00000 -0.00517 -0.00517 2.04100 D6 0.01472 0.00004 0.00000 -0.00380 -0.00382 0.01090 D7 0.05052 -0.00035 0.00000 -0.03455 -0.03414 0.01637 D8 -3.10265 -0.00028 0.00000 -0.01959 -0.01926 -3.12191 D9 -3.12969 -0.00006 0.00000 -0.01345 -0.01343 3.14007 D10 0.00033 0.00000 0.00000 0.00151 0.00145 0.00178 D11 1.11108 -0.00019 0.00000 -0.03982 -0.04028 1.07080 D12 -2.04209 -0.00013 0.00000 -0.02487 -0.02540 -2.06749 D13 1.02396 0.00003 0.00000 -0.07422 -0.07410 0.94986 D14 -2.07823 -0.00026 0.00000 -0.09579 -0.09525 -2.17348 D15 -0.00962 -0.00003 0.00000 0.00151 0.00156 -0.00805 D16 3.10274 0.00018 0.00000 0.01753 0.01725 3.11999 D17 2.04420 0.00050 0.00000 0.02801 0.02821 2.07242 D18 0.62120 -0.00151 0.00000 0.01373 0.01373 0.63493 D19 -1.55963 0.00055 0.00000 0.02958 0.02972 -1.52991 D20 2.68530 -0.00002 0.00000 0.02846 0.02876 2.71406 D21 -1.45942 -0.00170 0.00000 -0.00313 -0.00359 -1.46300 D22 2.64294 0.00036 0.00000 0.01272 0.01241 2.65535 D23 0.60469 -0.00021 0.00000 0.01160 0.01144 0.61613 D24 -0.92879 -0.00002 0.00000 0.01160 0.01199 -0.91680 D25 -0.26228 0.00013 0.00000 0.01582 0.01500 -0.24729 D26 2.22459 -0.00008 0.00000 -0.00363 -0.00316 2.22142 D27 2.89110 0.00007 0.00000 0.00059 -0.00016 2.89094 D28 0.00910 0.00002 0.00000 -0.00388 -0.00383 0.00527 D29 -3.14125 0.00007 0.00000 0.00747 0.00742 -3.13383 D30 2.60796 -0.00216 0.00000 -0.05397 -0.05496 2.55300 D31 0.42737 -0.00019 0.00000 -0.02868 -0.02945 0.39792 D32 -1.54730 -0.00082 0.00000 -0.03877 -0.03940 -1.58669 D33 0.01103 0.00066 0.00000 0.14660 0.14711 0.15814 D34 -0.59351 -0.00020 0.00000 0.03030 0.03064 -0.56287 D35 -0.82761 -0.00183 0.00000 0.01186 0.01169 -0.81592 D36 1.28936 0.00010 0.00000 0.03971 0.03911 1.32847 D37 -3.00032 -0.00016 0.00000 0.02299 0.02270 -2.97762 D38 -2.35283 -0.00180 0.00000 -0.05530 -0.05461 -2.40744 D39 -0.23586 0.00014 0.00000 -0.02745 -0.02719 -0.26305 D40 1.75764 -0.00012 0.00000 -0.04417 -0.04360 1.71404 D41 -1.45408 0.00014 0.00000 0.08215 0.08115 -1.37293 D42 0.31290 -0.00009 0.00000 0.03148 0.03093 0.34383 D43 0.06242 -0.00037 0.00000 -0.06328 -0.06304 -0.00062 D44 -3.08886 -0.00015 0.00000 -0.05035 -0.05045 -3.13931 D45 -3.08351 -0.00014 0.00000 -0.04804 -0.04742 -3.13093 D46 0.04840 0.00007 0.00000 -0.03512 -0.03483 0.01356 D47 -1.42315 -0.00018 0.00000 0.04553 0.04643 -1.37672 D48 -1.36854 0.00035 0.00000 0.04214 0.04341 -1.32513 D49 -0.00540 0.00024 0.00000 0.01633 0.01604 0.01065 D50 3.12029 0.00040 0.00000 0.03177 0.03198 -3.13091 D51 1.72302 -0.00042 0.00000 0.02942 0.03001 1.75303 D52 1.77763 0.00011 0.00000 0.02603 0.02699 1.80462 D53 3.14078 0.00000 0.00000 0.00022 -0.00037 3.14040 D54 -0.01672 0.00016 0.00000 0.01566 0.01556 -0.00116 D55 1.81352 -0.00033 0.00000 0.02923 0.02882 1.84234 D56 0.00606 0.00014 0.00000 -0.00231 -0.00245 0.00361 D57 3.13819 0.00024 0.00000 0.00662 0.00637 -3.13862 D58 -1.31787 -0.00056 0.00000 0.01564 0.01556 -1.30231 D59 -3.12533 -0.00009 0.00000 -0.01589 -0.01570 -3.14104 D60 0.00680 0.00001 0.00000 -0.00697 -0.00689 -0.00009 D61 -1.66575 -0.00019 0.00000 0.05914 0.05908 -1.60667 D62 0.48526 -0.00031 0.00000 0.06231 0.06268 0.54794 D63 2.47284 -0.00010 0.00000 0.06323 0.06345 2.53629 D64 -0.11867 0.00003 0.00000 0.10356 0.10337 -0.01530 D65 2.03234 -0.00008 0.00000 0.10673 0.10697 2.13932 D66 -2.26326 0.00012 0.00000 0.10765 0.10774 -2.15552 D67 3.03174 -0.00006 0.00000 0.09530 0.09516 3.12690 D68 -1.10044 -0.00017 0.00000 0.09847 0.09876 -1.00167 D69 0.88715 0.00003 0.00000 0.09940 0.09953 0.98668 D70 0.16073 -0.00023 0.00000 -0.13787 -0.13779 0.02294 D71 2.30584 -0.00028 0.00000 -0.13141 -0.13211 2.17373 D72 -1.97388 0.00000 0.00000 -0.13789 -0.13799 -2.11187 D73 -1.98028 -0.00032 0.00000 -0.14488 -0.14454 -2.12482 D74 0.16482 -0.00038 0.00000 -0.13842 -0.13885 0.02597 D75 2.16829 -0.00010 0.00000 -0.14491 -0.14474 2.02355 D76 2.29942 0.00004 0.00000 -0.14012 -0.14014 2.15929 D77 -1.83865 -0.00001 0.00000 -0.13366 -0.13445 -1.97311 D78 0.16482 0.00027 0.00000 -0.14014 -0.14034 0.02448 D79 -0.41899 0.00015 0.00000 -0.03964 -0.03868 -0.45766 D80 1.79285 0.00074 0.00000 -0.03029 -0.03130 1.76155 D81 -2.44372 -0.00004 0.00000 -0.03865 -0.03859 -2.48231 D82 1.11217 0.00005 0.00000 0.08308 0.08291 1.19508 D83 1.31899 -0.00006 0.00000 0.08598 0.08550 1.40449 D84 -0.10770 0.00014 0.00000 0.08550 0.08582 -0.02189 D85 3.04875 -0.00002 0.00000 0.07106 0.07092 3.11967 D86 -1.04318 -0.00001 0.00000 0.09044 0.08956 -0.95362 D87 -0.83636 -0.00012 0.00000 0.09334 0.09215 -0.74421 D88 -2.26306 0.00008 0.00000 0.09285 0.09247 -2.17059 D89 0.89340 -0.00008 0.00000 0.07841 0.07758 0.97097 D90 -3.02827 -0.00009 0.00000 0.08865 0.08816 -2.94011 D91 -2.82145 -0.00019 0.00000 0.09155 0.09074 -2.73071 D92 2.03504 0.00001 0.00000 0.09106 0.09106 2.12610 D93 -1.09169 -0.00015 0.00000 0.07662 0.07617 -1.01552 D94 -1.26578 0.00021 0.00000 -0.04520 -0.04556 -1.31133 D95 0.94912 -0.00005 0.00000 -0.03964 -0.04228 0.90684 D96 2.96978 -0.00007 0.00000 -0.04230 -0.04393 2.92585 Item Value Threshold Converged? Maximum Force 0.007978 0.000450 NO RMS Force 0.000857 0.000300 NO Maximum Displacement 0.233750 0.001800 NO RMS Displacement 0.047160 0.001200 NO Predicted change in Energy=-7.903215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.322653 0.187079 0.007372 2 6 0 1.288002 0.357525 -1.028022 3 6 0 1.497964 -0.948638 -0.780485 4 1 0 3.411198 0.404958 1.079215 5 1 0 0.507855 0.939709 -1.462279 6 1 0 0.960686 -1.861721 -0.943711 7 1 0 4.250341 0.224402 -0.577500 8 8 0 2.735376 -1.139245 -0.146271 9 8 0 2.372980 1.126492 -0.577387 10 6 0 -0.974517 0.526122 1.511348 11 6 0 -1.078530 -0.912710 1.279041 12 6 0 -1.823325 -1.382473 0.274256 13 6 0 -2.589738 -0.511219 -0.676365 14 6 0 -2.491792 1.007495 -0.419521 15 6 0 -1.615397 1.419114 0.732485 16 1 0 -0.343333 0.841780 2.340245 17 1 0 -0.530804 -1.565760 1.955706 18 1 0 -1.916484 -2.451194 0.085467 19 1 0 -2.251843 -0.733275 -1.714115 20 1 0 -2.133010 1.506122 -1.345473 21 1 0 -1.535604 2.492789 0.892481 22 1 0 -3.508473 1.419544 -0.242835 23 1 0 -3.659184 -0.812866 -0.645963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289301 0.000000 3 C 2.289119 1.345890 0.000000 4 H 1.097341 2.991765 2.991851 0.000000 5 H 3.263344 1.065902 2.238529 3.895452 0.000000 6 H 3.268184 2.244838 1.071928 3.903213 2.884784 7 H 1.097303 2.999357 2.998801 1.865868 3.911610 8 O 1.458642 2.261127 1.403477 2.084014 3.319002 9 O 1.458190 1.404122 2.261209 2.083947 2.072827 10 C 4.565365 3.405263 3.679752 4.408618 3.348275 11 C 4.711379 3.540694 3.298675 4.683358 3.669184 12 C 5.386632 3.795244 3.511645 5.589553 3.720549 13 C 5.992619 3.989392 4.112357 6.319231 3.509692 14 C 5.887537 3.883243 4.458128 6.120012 3.176449 15 C 5.140820 3.557539 4.193846 5.139591 3.091120 16 H 4.394358 3.773723 4.041649 3.984660 3.897859 17 H 4.660213 3.988698 3.461716 4.493478 4.363349 18 H 5.866442 4.404259 3.829622 6.126120 4.446478 19 H 5.906401 3.767104 3.870284 6.416253 3.237009 20 H 5.773588 3.622620 4.419166 6.150603 2.703449 21 H 5.449989 4.027461 4.883111 5.372594 3.483200 22 H 6.945924 4.974996 5.564330 7.117517 4.224711 23 H 7.083275 5.098082 5.160688 7.379000 4.593704 6 7 8 9 10 6 H 0.000000 7 H 3.912525 0.000000 8 O 2.075429 2.083413 0.000000 9 O 3.325385 2.082846 2.334685 0.000000 10 C 3.933716 5.635020 4.391407 3.991114 0.000000 11 C 3.162223 5.756443 4.077832 4.417871 1.461171 12 C 3.076336 6.340106 4.584513 4.962779 2.427675 13 C 3.807998 6.880232 5.388159 5.226898 2.910516 14 C 4.519600 6.789296 5.657424 4.868787 2.502419 15 C 4.495522 6.127828 5.123147 4.208151 1.347142 16 H 4.449018 5.476882 4.425571 3.996497 1.088624 17 H 3.273952 5.699224 3.907449 4.700717 2.184102 18 H 3.112041 6.754856 4.838876 5.624830 3.432907 19 H 3.491026 6.669890 5.243596 5.112716 3.690698 20 H 4.590723 6.555894 5.668971 4.586722 3.234801 21 H 5.344608 6.386202 5.701925 4.393667 2.136725 22 H 5.588499 7.857452 6.748510 5.898245 3.208784 23 H 4.746784 7.977543 6.422353 6.336625 3.695175 11 12 13 14 15 11 C 0.000000 12 C 1.336035 0.000000 13 C 2.503709 1.500051 0.000000 14 C 2.927389 2.576843 1.543391 0.000000 15 C 2.454455 2.846418 2.580772 1.504864 0.000000 16 H 2.178280 3.377275 3.997109 3.501377 2.129872 17 H 1.088280 2.128727 3.504150 4.013579 3.403246 18 H 2.119840 1.089259 2.190243 3.542390 3.935553 19 H 3.219913 2.135112 1.113735 2.182620 3.320194 20 H 3.721659 3.326170 2.173930 1.111189 2.143223 21 H 3.457711 3.934798 3.549161 2.200396 1.088459 22 H 3.695962 3.310348 2.181712 1.111145 2.129551 23 H 3.221084 2.131111 1.111589 2.174350 3.325496 16 17 18 19 20 16 H 0.000000 17 H 2.445253 0.000000 18 H 4.289815 2.490362 0.000000 19 H 4.749847 4.137946 2.510420 0.000000 20 H 4.150760 4.785531 4.213648 2.272645 0.000000 21 H 2.498672 4.314150 5.023874 4.208898 2.517706 22 H 4.126042 4.755222 4.198193 2.894548 1.764995 23 H 4.759218 4.137909 2.501222 1.768585 2.862906 21 22 23 21 H 0.000000 22 H 2.516547 0.000000 23 H 4.219450 2.273517 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.207473 0.298941 0.343513 2 6 0 1.281445 0.421815 -0.887834 3 6 0 1.506391 -0.880594 -0.633769 4 1 0 3.182248 0.505287 1.420984 5 1 0 0.530537 0.985971 -1.391831 6 1 0 1.016719 -1.807172 -0.858948 7 1 0 4.187065 0.371771 -0.145535 8 8 0 2.680004 -1.042282 0.118719 9 8 0 2.291777 1.217021 -0.323531 10 6 0 -1.226336 0.489064 1.414844 11 6 0 -1.261846 -0.949067 1.158836 12 6 0 -1.888113 -1.427742 0.080110 13 6 0 -2.583069 -0.567480 -0.933368 14 6 0 -2.558522 0.949987 -0.652747 15 6 0 -1.814185 1.372566 0.584995 16 1 0 -0.690783 0.812615 2.305686 17 1 0 -0.763971 -1.594210 1.880131 18 1 0 -1.928690 -2.496207 -0.127787 19 1 0 -2.136979 -0.765647 -1.934437 20 1 0 -2.125234 1.471274 -1.533237 21 1 0 -1.784196 2.445958 0.762961 22 1 0 -3.600077 1.328976 -0.574176 23 1 0 -3.640317 -0.901466 -1.012797 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9924618 0.6170930 0.5778593 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 351.7598052380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002129 0.002093 -0.000821 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.570941494457E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9985 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 0.000025658 -0.000159668 -0.000112022 2 6 0.000974343 -0.001980105 0.000687768 3 6 -0.001114392 -0.000362886 -0.000949928 4 1 -0.000023190 -0.000023636 -0.000017651 5 1 -0.000627171 0.001361402 -0.000026711 6 1 0.001375431 0.001519266 0.000924700 7 1 0.000013480 -0.000007830 0.000015730 8 8 0.000242415 -0.000039019 -0.000093077 9 8 -0.000348195 -0.000212276 -0.000284743 10 6 -0.001313301 0.007453635 -0.002165925 11 6 0.001127500 0.004198167 0.003520489 12 6 -0.003576835 -0.004217614 -0.005829565 13 6 -0.000082637 0.000291988 -0.000388226 14 6 0.001977121 0.001368653 0.001278398 15 6 0.001598476 -0.008412318 0.000326598 16 1 -0.000111214 0.000170524 0.000120427 17 1 0.000187300 0.000193182 0.000020063 18 1 -0.000442875 -0.000275287 -0.000320610 19 1 -0.000289059 0.000520712 0.001813689 20 1 0.000267823 0.000294105 0.001162769 21 1 -0.000112801 -0.000901115 0.000136790 22 1 -0.000048620 -0.000630717 0.000074658 23 1 0.000300743 -0.000149162 0.000106378 ------------------------------------------------------------------- Cartesian Forces: Max 0.008412318 RMS 0.001945735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007413291 RMS 0.000877718 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00509 -0.00130 0.00393 0.00525 0.00571 Eigenvalues --- 0.00654 0.00842 0.00886 0.01062 0.01247 Eigenvalues --- 0.01349 0.01426 0.01513 0.01661 0.01750 Eigenvalues --- 0.02102 0.02306 0.02324 0.02696 0.02933 Eigenvalues --- 0.03014 0.03186 0.04017 0.04472 0.04692 Eigenvalues --- 0.04936 0.05313 0.05654 0.05709 0.05792 Eigenvalues --- 0.06557 0.07257 0.08573 0.08586 0.08901 Eigenvalues --- 0.10052 0.10141 0.11021 0.13065 0.19888 Eigenvalues --- 0.20771 0.21755 0.22757 0.23008 0.23674 Eigenvalues --- 0.24031 0.24996 0.25164 0.26279 0.26570 Eigenvalues --- 0.26758 0.27621 0.28445 0.29281 0.30078 Eigenvalues --- 0.31902 0.32517 0.33412 0.38770 0.42118 Eigenvalues --- 0.56708 0.58378 0.67028 Eigenvectors required to have negative eigenvalues: R14 R12 R8 D33 R11 1 -0.57660 -0.29154 -0.23829 0.20559 -0.19879 D26 R13 D13 D36 D23 1 -0.16531 -0.15562 -0.14642 0.14488 0.13994 RFO step: Lambda0=1.455531546D-06 Lambda=-1.52687875D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.913 Iteration 1 RMS(Cart)= 0.04769092 RMS(Int)= 0.00160409 Iteration 2 RMS(Cart)= 0.00176910 RMS(Int)= 0.00063099 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00063098 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07367 -0.00002 0.00000 0.00011 0.00011 2.07379 R2 2.07360 0.00000 0.00000 -0.00003 -0.00003 2.07357 R3 2.75643 -0.00018 0.00000 -0.00018 -0.00004 2.75639 R4 2.75558 0.00007 0.00000 0.00062 0.00078 2.75636 R5 2.54336 -0.00110 0.00000 -0.00518 -0.00572 2.53764 R6 2.01426 0.00065 0.00000 0.00957 0.00921 2.02347 R7 2.65341 -0.00044 0.00000 -0.00062 -0.00067 2.65274 R8 6.72277 0.00014 0.00000 0.07433 0.07381 6.79659 R9 2.02565 -0.00153 0.00000 -0.01027 -0.01007 2.01558 R10 2.65219 0.00010 0.00000 0.00143 0.00135 2.65353 R11 5.84137 -0.00006 0.00000 -0.00072 -0.00094 5.84043 R12 5.10878 -0.00055 0.00000 -0.17535 -0.17538 4.93340 R13 5.81343 0.00035 0.00000 0.04407 0.04418 5.85761 R14 6.59708 0.00043 0.00000 0.16047 0.16112 6.75820 R15 2.76121 -0.00004 0.00000 0.00258 0.00281 2.76402 R16 2.54573 -0.00741 0.00000 -0.02064 -0.02043 2.52530 R17 2.05720 0.00008 0.00000 -0.00134 -0.00134 2.05587 R18 2.52474 0.00541 0.00000 0.01675 0.01678 2.54152 R19 2.05655 -0.00001 0.00000 0.00083 0.00083 2.05739 R20 2.83469 -0.00207 0.00000 -0.00420 -0.00453 2.83016 R21 2.05840 0.00036 0.00000 -0.00074 -0.00074 2.05766 R22 2.91659 -0.00032 0.00000 -0.00015 -0.00026 2.91632 R23 2.10465 -0.00159 0.00000 -0.00918 -0.00908 2.09558 R24 2.10060 -0.00025 0.00000 -0.00023 -0.00023 2.10037 R25 2.84378 -0.00195 0.00000 -0.02530 -0.02587 2.81791 R26 2.09984 -0.00098 0.00000 -0.00453 -0.00332 2.09652 R27 2.09976 -0.00018 0.00000 -0.00010 -0.00010 2.09966 R28 2.05689 -0.00088 0.00000 0.00298 0.00298 2.05987 A1 2.03270 0.00000 0.00000 0.00008 0.00008 2.03278 A2 1.89222 -0.00001 0.00000 -0.00022 -0.00020 1.89201 A3 1.89266 0.00000 0.00000 0.00023 0.00024 1.89290 A4 1.89143 0.00003 0.00000 0.00063 0.00058 1.89201 A5 1.89119 0.00007 0.00000 -0.00015 -0.00018 1.89101 A6 1.85598 -0.00010 0.00000 -0.00065 -0.00059 1.85540 A7 2.37341 0.00042 0.00000 0.00960 0.00781 2.38122 A8 1.93041 0.00023 0.00000 0.00078 0.00087 1.93128 A9 1.90276 -0.00026 0.00000 -0.00056 -0.00066 1.90210 A10 1.97925 -0.00065 0.00000 -0.01048 -0.00880 1.97044 A11 1.88429 0.00027 0.00000 0.03810 0.03798 1.92227 A12 2.37528 -0.00008 0.00000 -0.00254 -0.00382 2.37146 A13 1.93099 0.00016 0.00000 0.00090 0.00118 1.93218 A14 1.97691 -0.00007 0.00000 0.00164 0.00263 1.97954 A15 2.51803 -0.00063 0.00000 0.00888 0.00600 2.52403 A16 0.74637 -0.00054 0.00000 -0.00408 -0.00490 0.74147 A17 1.83445 0.00063 0.00000 0.02278 0.02324 1.85769 A18 1.79210 0.00025 0.00000 0.05251 0.05203 1.84413 A19 0.65052 -0.00057 0.00000 -0.01709 -0.01724 0.63328 A20 1.85364 -0.00020 0.00000 -0.00089 -0.00115 1.85249 A21 1.85368 -0.00009 0.00000 -0.00016 -0.00033 1.85335 A22 2.12582 -0.00050 0.00000 -0.03067 -0.03124 2.09458 A23 2.03516 0.00041 0.00000 0.01183 0.01210 2.04726 A24 2.12215 0.00009 0.00000 0.01892 0.01919 2.14134 A25 2.10074 0.00027 0.00000 0.01479 0.01402 2.11476 A26 2.04454 -0.00037 0.00000 -0.00652 -0.00618 2.03836 A27 2.13790 0.00010 0.00000 -0.00823 -0.00789 2.13001 A28 1.41824 0.00003 0.00000 0.00941 0.00973 1.42798 A29 1.87754 0.00038 0.00000 0.01979 0.01934 1.89688 A30 1.42622 0.00016 0.00000 -0.01529 -0.01494 1.41128 A31 2.16181 -0.00185 0.00000 -0.00901 -0.00976 2.15205 A32 2.12117 0.00144 0.00000 0.00837 0.00878 2.12995 A33 2.00020 0.00042 0.00000 0.00065 0.00090 2.00111 A34 2.01933 -0.00053 0.00000 -0.00259 -0.00466 2.01467 A35 1.89619 -0.00002 0.00000 -0.00236 -0.00263 1.89355 A36 1.89295 -0.00014 0.00000 -0.00638 -0.00554 1.88741 A37 1.90922 0.00024 0.00000 0.00132 0.00294 1.91216 A38 1.90025 0.00049 0.00000 0.00579 0.00610 1.90635 A39 1.83720 0.00001 0.00000 0.00490 0.00456 1.84176 A40 2.01918 0.00068 0.00000 -0.00429 -0.00656 2.01261 A41 1.90009 -0.00016 0.00000 0.01974 0.02150 1.92159 A42 1.91060 -0.00043 0.00000 -0.00920 -0.00858 1.90201 A43 1.90406 -0.00030 0.00000 -0.02214 -0.02232 1.88174 A44 1.88568 0.00004 0.00000 0.01331 0.01423 1.89991 A45 1.83541 0.00013 0.00000 0.00306 0.00246 1.83786 A46 1.26615 0.00043 0.00000 0.01231 0.01326 1.27941 A47 1.58564 0.00013 0.00000 -0.01503 -0.01610 1.56954 A48 1.88312 0.00010 0.00000 0.00969 0.00983 1.89294 A49 1.55172 0.00064 0.00000 0.01026 0.01015 1.56186 A50 1.38378 0.00016 0.00000 -0.00354 -0.00452 1.37925 A51 1.77930 -0.00017 0.00000 -0.00312 -0.00242 1.77688 A52 2.13926 0.00192 0.00000 0.03412 0.03405 2.17331 A53 2.13414 -0.00149 0.00000 -0.01791 -0.01780 2.11634 A54 2.00979 -0.00043 0.00000 -0.01621 -0.01626 1.99353 A55 1.70925 0.00005 0.00000 -0.03578 -0.03668 1.67257 A56 1.83112 0.00051 0.00000 0.08682 0.08751 1.91863 D1 2.02214 0.00000 0.00000 -0.00238 -0.00237 2.01977 D2 -2.03984 0.00001 0.00000 -0.00200 -0.00202 -2.04186 D3 -0.00990 0.00005 0.00000 -0.00220 -0.00224 -0.01214 D4 -2.02085 0.00004 0.00000 0.00108 0.00110 -2.01975 D5 2.04100 -0.00001 0.00000 0.00092 0.00096 2.04196 D6 0.01090 -0.00003 0.00000 0.00059 0.00067 0.01157 D7 0.01637 0.00018 0.00000 0.00307 0.00352 0.01989 D8 -3.12191 0.00009 0.00000 0.00495 0.00531 -3.11660 D9 3.14007 0.00014 0.00000 -0.00474 -0.00461 3.13546 D10 0.00178 0.00004 0.00000 -0.00287 -0.00282 -0.00104 D11 1.07080 -0.00017 0.00000 -0.05150 -0.05153 1.01927 D12 -2.06749 -0.00026 0.00000 -0.04962 -0.04974 -2.11723 D13 0.94986 -0.00039 0.00000 -0.12060 -0.12041 0.82945 D14 -2.17348 -0.00035 0.00000 -0.11272 -0.11223 -2.28571 D15 -0.00805 -0.00001 0.00000 0.00134 0.00126 -0.00679 D16 3.11999 -0.00003 0.00000 -0.00438 -0.00466 3.11533 D17 2.07242 -0.00003 0.00000 0.02443 0.02501 2.09743 D18 0.63493 0.00172 0.00000 0.05639 0.05670 0.69163 D19 -1.52991 -0.00020 0.00000 0.01685 0.01717 -1.51274 D20 2.71406 0.00019 0.00000 0.03794 0.03878 2.75284 D21 -1.46300 0.00143 0.00000 0.03338 0.03295 -1.43005 D22 2.65535 -0.00048 0.00000 -0.00616 -0.00658 2.64876 D23 0.61613 -0.00009 0.00000 0.01493 0.01503 0.63116 D24 -0.91680 0.00052 0.00000 0.01854 0.01875 -0.89806 D25 -0.24729 -0.00002 0.00000 0.00924 0.00900 -0.23828 D26 2.22142 0.00062 0.00000 0.01663 0.01692 2.23834 D27 2.89094 0.00008 0.00000 0.00733 0.00717 2.89811 D28 0.00527 -0.00006 0.00000 0.00314 0.00314 0.00841 D29 -3.13383 -0.00013 0.00000 0.00457 0.00451 -3.12932 D30 2.55300 0.00193 0.00000 0.01450 0.01327 2.56627 D31 0.39792 0.00013 0.00000 -0.01866 -0.01998 0.37794 D32 -1.58669 0.00053 0.00000 -0.00182 -0.00288 -1.58957 D33 0.15814 -0.00027 0.00000 0.12799 0.12968 0.28782 D34 -0.56287 -0.00016 0.00000 0.01809 0.01845 -0.54443 D35 -0.81592 0.00124 0.00000 0.02889 0.02890 -0.78702 D36 1.32847 -0.00069 0.00000 0.02247 0.02212 1.35060 D37 -2.97762 -0.00021 0.00000 0.01840 0.01821 -2.95941 D38 -2.40744 0.00178 0.00000 -0.02480 -0.02416 -2.43160 D39 -0.26305 -0.00014 0.00000 -0.03121 -0.03094 -0.29399 D40 1.71404 0.00033 0.00000 -0.03529 -0.03484 1.67920 D41 -1.37293 -0.00054 0.00000 0.06948 0.06902 -1.30391 D42 0.34383 0.00016 0.00000 0.03851 0.03803 0.38186 D43 -0.00062 0.00037 0.00000 -0.02661 -0.02666 -0.02728 D44 -3.13931 0.00009 0.00000 -0.04019 -0.04031 3.10357 D45 -3.13093 0.00021 0.00000 -0.03440 -0.03432 3.11794 D46 0.01356 -0.00007 0.00000 -0.04798 -0.04796 -0.03440 D47 -1.37672 0.00036 0.00000 0.01516 0.01542 -1.36130 D48 -1.32513 -0.00030 0.00000 -0.00674 -0.00609 -1.33122 D49 0.01065 -0.00001 0.00000 -0.01009 -0.01057 0.00008 D50 -3.13091 -0.00032 0.00000 -0.00729 -0.00726 -3.13817 D51 1.75303 0.00053 0.00000 0.02326 0.02343 1.77646 D52 1.80462 -0.00013 0.00000 0.00136 0.00193 1.80655 D53 3.14040 0.00016 0.00000 -0.00198 -0.00256 3.13784 D54 -0.00116 -0.00015 0.00000 0.00082 0.00076 -0.00040 D55 1.84234 0.00002 0.00000 0.00772 0.00727 1.84961 D56 0.00361 -0.00042 0.00000 -0.02205 -0.02190 -0.01829 D57 -3.13862 -0.00024 0.00000 -0.00727 -0.00721 3.13736 D58 -1.30231 0.00032 0.00000 0.02204 0.02164 -1.28066 D59 -3.14104 -0.00012 0.00000 -0.00772 -0.00753 3.13462 D60 -0.00009 0.00006 0.00000 0.00705 0.00717 0.00708 D61 -1.60667 0.00045 0.00000 0.07607 0.07621 -1.53046 D62 0.54794 0.00037 0.00000 0.07406 0.07465 0.62259 D63 2.53629 0.00030 0.00000 0.07530 0.07579 2.61209 D64 -0.01530 0.00014 0.00000 0.09825 0.09802 0.08273 D65 2.13932 0.00006 0.00000 0.09624 0.09646 2.23578 D66 -2.15552 -0.00001 0.00000 0.09748 0.09761 -2.05791 D67 3.12690 -0.00003 0.00000 0.08440 0.08431 -3.07197 D68 -1.00167 -0.00011 0.00000 0.08239 0.08275 -0.91892 D69 0.98668 -0.00018 0.00000 0.08363 0.08390 1.07058 D70 0.02294 0.00021 0.00000 -0.12358 -0.12322 -0.10028 D71 2.17373 0.00018 0.00000 -0.14025 -0.14050 2.03323 D72 -2.11187 0.00001 0.00000 -0.13081 -0.13053 -2.24240 D73 -2.12482 0.00043 0.00000 -0.11960 -0.11866 -2.24349 D74 0.02597 0.00040 0.00000 -0.13627 -0.13594 -0.10997 D75 2.02355 0.00023 0.00000 -0.12683 -0.12597 1.89758 D76 2.15929 0.00002 0.00000 -0.12927 -0.12904 2.03024 D77 -1.97311 0.00000 0.00000 -0.14594 -0.14632 -2.11943 D78 0.02448 -0.00018 0.00000 -0.13650 -0.13635 -0.11187 D79 -0.45766 -0.00024 0.00000 -0.04598 -0.04446 -0.50212 D80 1.76155 -0.00076 0.00000 -0.04999 -0.05016 1.71138 D81 -2.48231 -0.00007 0.00000 -0.04000 -0.03914 -2.52145 D82 1.19508 -0.00010 0.00000 0.08373 0.08385 1.27894 D83 1.40449 0.00006 0.00000 0.08697 0.08659 1.49108 D84 -0.02189 -0.00028 0.00000 0.08653 0.08711 0.06522 D85 3.11967 0.00000 0.00000 0.08392 0.08400 -3.07951 D86 -0.95362 -0.00014 0.00000 0.07837 0.07784 -0.87578 D87 -0.74421 0.00002 0.00000 0.08162 0.08057 -0.66364 D88 -2.17059 -0.00033 0.00000 0.08117 0.08109 -2.08950 D89 0.97097 -0.00004 0.00000 0.07856 0.07798 1.04895 D90 -2.94011 -0.00016 0.00000 0.07910 0.07910 -2.86101 D91 -2.73071 0.00000 0.00000 0.08234 0.08184 -2.64887 D92 2.12610 -0.00034 0.00000 0.08190 0.08235 2.20845 D93 -1.01552 -0.00006 0.00000 0.07929 0.07925 -0.93627 D94 -1.31133 -0.00024 0.00000 -0.03383 -0.03214 -1.34347 D95 0.90684 0.00031 0.00000 -0.04087 -0.04120 0.86564 D96 2.92585 0.00028 0.00000 -0.03424 -0.03395 2.89190 Item Value Threshold Converged? Maximum Force 0.007413 0.000450 NO RMS Force 0.000878 0.000300 NO Maximum Displacement 0.219309 0.001800 NO RMS Displacement 0.047842 0.001200 NO Predicted change in Energy=-9.324027D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.373944 0.169844 -0.014195 2 6 0 1.320554 0.382235 -1.003294 3 6 0 1.523739 -0.928576 -0.794089 4 1 0 3.484890 0.357532 1.061329 5 1 0 0.535701 0.991764 -1.402092 6 1 0 0.973960 -1.825887 -0.967914 7 1 0 4.290267 0.217044 -0.615992 8 8 0 2.773396 -1.147428 -0.192252 9 8 0 2.419642 1.131453 -0.554693 10 6 0 -1.021160 0.540148 1.536647 11 6 0 -1.099732 -0.898326 1.283684 12 6 0 -1.834323 -1.387473 0.268841 13 6 0 -2.636514 -0.524881 -0.656037 14 6 0 -2.481708 0.996015 -0.445000 15 6 0 -1.661008 1.395848 0.734059 16 1 0 -0.426972 0.865331 2.387976 17 1 0 -0.529041 -1.545249 1.947850 18 1 0 -1.899729 -2.455148 0.065321 19 1 0 -2.367896 -0.784020 -1.700271 20 1 0 -2.031618 1.462023 -1.345609 21 1 0 -1.613736 2.471856 0.901845 22 1 0 -3.490449 1.452385 -0.351783 23 1 0 -3.707190 -0.802461 -0.546643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289070 0.000000 3 C 2.288672 1.342861 0.000000 4 H 1.097401 2.991259 2.990445 0.000000 5 H 3.264573 1.070775 2.243567 3.894664 0.000000 6 H 3.263809 2.235438 1.066602 3.897424 2.884396 7 H 1.097285 2.999414 2.999640 1.865952 3.913427 8 O 1.458618 2.260179 1.404189 2.083889 3.323723 9 O 1.458603 1.403769 2.259131 2.084522 2.070467 10 C 4.675380 3.458303 3.750465 4.534728 3.356182 11 C 4.779044 3.567617 3.346738 4.758716 3.668852 12 C 5.443472 3.834506 3.552039 5.653945 3.750973 13 C 6.084424 4.074534 4.182072 6.418690 3.594406 14 C 5.929319 3.891736 4.457524 6.186839 3.165565 15 C 5.235811 3.596598 4.228569 5.259797 3.090624 16 H 4.549845 3.845508 4.141124 4.161792 3.912459 17 H 4.693022 3.980633 3.480290 4.529694 4.335000 18 H 5.891395 4.422997 3.845665 6.156080 4.468313 19 H 6.059822 3.930724 3.998360 6.571505 3.416606 20 H 5.715111 3.538386 4.319687 6.119240 2.610643 21 H 5.569142 4.075061 4.927765 5.521936 3.481217 22 H 6.991336 4.971462 5.568365 7.200760 4.186311 23 H 7.167380 5.185580 5.238296 7.460373 4.685420 6 7 8 9 10 6 H 0.000000 7 H 3.910922 0.000000 8 O 2.073628 2.083803 0.000000 9 O 3.317621 2.083059 2.334481 0.000000 10 C 3.981388 5.740166 4.498406 4.069701 0.000000 11 C 3.198478 5.822792 4.152296 4.459331 1.462659 12 C 3.099713 6.392808 4.636950 5.011927 2.446280 13 C 3.850377 6.966516 5.465326 5.321506 2.924298 14 C 4.492016 6.818774 5.681052 4.904448 2.503586 15 C 4.496593 6.215295 5.195214 4.287481 1.336329 16 H 4.524076 5.629959 4.577240 4.102844 1.087918 17 H 3.292332 5.736261 3.955299 4.703423 2.181776 18 H 3.117953 6.776492 4.859483 5.648459 3.450867 19 H 3.576288 6.819745 5.370203 5.282226 3.747633 20 H 4.470626 6.484484 5.588168 4.533050 3.190341 21 H 5.353761 6.499634 5.791648 4.492919 2.117927 22 H 5.572937 7.882602 6.783822 5.922276 3.239712 23 H 4.810201 8.062475 6.499430 6.424808 3.654784 11 12 13 14 15 11 C 0.000000 12 C 1.344914 0.000000 13 C 2.502734 1.497656 0.000000 14 C 2.913200 2.570932 1.543252 0.000000 15 C 2.424944 2.827250 2.563822 1.491173 0.000000 16 H 2.186905 3.398013 4.010085 3.502110 2.130665 17 H 1.088721 2.132540 3.501831 3.999583 3.377083 18 H 2.132627 1.088866 2.188410 3.536900 3.915913 19 H 3.244271 2.127500 1.108933 2.181096 3.343274 20 H 3.654153 3.281005 2.188423 1.109432 2.113469 21 H 3.430470 3.917112 3.528952 2.178411 1.090036 22 H 3.730432 3.345553 2.175169 1.111090 2.128169 23 H 3.187180 2.124825 1.111470 2.178681 3.264907 16 17 18 19 20 16 H 0.000000 17 H 2.452554 0.000000 18 H 4.311533 2.500124 0.000000 19 H 4.816773 4.155676 2.475715 0.000000 20 H 4.107381 4.706197 4.165615 2.298603 0.000000 21 H 2.489561 4.290433 5.005690 4.235621 2.499087 22 H 4.151603 4.800423 4.239480 2.842543 1.765211 23 H 4.706734 4.107902 2.524439 1.767740 2.928101 21 22 23 21 H 0.000000 22 H 2.476481 0.000000 23 H 4.147507 2.273605 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.256089 0.283424 0.336578 2 6 0 1.311089 0.427131 -0.861822 3 6 0 1.529528 -0.875484 -0.619424 4 1 0 3.249345 0.481960 1.415849 5 1 0 0.554445 1.010010 -1.345868 6 1 0 1.027092 -1.790087 -0.840101 7 1 0 4.228138 0.353826 -0.167603 8 8 0 2.715839 -1.052494 0.110700 9 8 0 2.335438 1.212131 -0.309508 10 6 0 -1.285097 0.532707 1.420398 11 6 0 -1.295113 -0.909230 1.175269 12 6 0 -1.905906 -1.427356 0.094867 13 6 0 -2.632572 -0.595777 -0.916769 14 6 0 -2.544816 0.930533 -0.706286 15 6 0 -1.862852 1.363133 0.547261 16 1 0 -0.792153 0.881580 2.325306 17 1 0 -0.777825 -1.534030 1.901460 18 1 0 -1.918751 -2.497926 -0.103487 19 1 0 -2.249643 -0.854125 -1.924913 20 1 0 -2.017470 1.403446 -1.560159 21 1 0 -1.864571 2.441234 0.708112 22 1 0 -3.570634 1.357092 -0.722601 23 1 0 -3.700288 -0.904563 -0.915958 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0017404 0.6016239 0.5645913 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 350.7600854830 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.008220 0.002369 0.000567 Ang= 0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.571814956350E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9985 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 0.000056585 -0.000010586 -0.000150562 2 6 -0.001187992 0.003490148 -0.000231227 3 6 -0.000037170 -0.001714634 -0.000163284 4 1 -0.000024435 0.000024895 -0.000056970 5 1 0.000802765 -0.000486387 0.000553020 6 1 0.000221418 -0.001183336 0.000471856 7 1 -0.000007891 -0.000047220 0.000018273 8 8 0.000090693 0.000104382 -0.000153274 9 8 0.000429143 -0.000115682 -0.000010593 10 6 0.001104594 -0.006227791 0.001525864 11 6 -0.001127913 -0.003079660 -0.002480071 12 6 0.002939796 0.000957675 0.004402328 13 6 -0.000137144 0.000617360 -0.000790860 14 6 -0.002174858 -0.002602447 -0.003062573 15 6 -0.000147319 0.009333887 0.002201383 16 1 -0.000059267 -0.000139205 -0.000260624 17 1 -0.000238860 -0.000057037 -0.000148495 18 1 0.000241832 0.000159901 0.000627600 19 1 -0.000346575 0.000630589 -0.000801038 20 1 -0.000366002 -0.000816355 -0.001731198 21 1 0.000183014 0.000954214 0.000279027 22 1 -0.000120298 -0.000013781 -0.000031285 23 1 -0.000094119 0.000221072 -0.000007296 ------------------------------------------------------------------- Cartesian Forces: Max 0.009333887 RMS 0.001819887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005954983 RMS 0.000818159 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00515 -0.00137 0.00402 0.00524 0.00570 Eigenvalues --- 0.00654 0.00836 0.00884 0.01054 0.01247 Eigenvalues --- 0.01345 0.01425 0.01513 0.01663 0.01749 Eigenvalues --- 0.02102 0.02306 0.02325 0.02699 0.02949 Eigenvalues --- 0.03021 0.03187 0.04013 0.04494 0.04685 Eigenvalues --- 0.04937 0.05392 0.05652 0.05706 0.05783 Eigenvalues --- 0.06559 0.07258 0.08556 0.08587 0.08901 Eigenvalues --- 0.10056 0.10178 0.11047 0.13044 0.19832 Eigenvalues --- 0.20778 0.21687 0.22706 0.22988 0.23663 Eigenvalues --- 0.24026 0.24999 0.25166 0.26283 0.26561 Eigenvalues --- 0.26759 0.27633 0.28439 0.29256 0.30141 Eigenvalues --- 0.31902 0.32509 0.33378 0.38772 0.42113 Eigenvalues --- 0.56717 0.58595 0.67142 Eigenvectors required to have negative eigenvalues: R14 R8 R12 R11 D33 1 -0.60582 -0.24596 -0.24220 -0.20513 0.16813 D26 R13 D36 D23 D37 1 -0.16569 -0.15607 0.14106 0.13639 0.13237 RFO step: Lambda0=6.590073645D-05 Lambda=-1.68025761D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.782 Iteration 1 RMS(Cart)= 0.03835608 RMS(Int)= 0.00447670 Iteration 2 RMS(Cart)= 0.00455223 RMS(Int)= 0.00057883 Iteration 3 RMS(Cart)= 0.00001389 RMS(Int)= 0.00057863 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07379 -0.00005 0.00000 -0.00010 -0.00010 2.07369 R2 2.07357 -0.00002 0.00000 0.00006 0.00006 2.07363 R3 2.75639 0.00009 0.00000 -0.00144 -0.00140 2.75499 R4 2.75636 0.00006 0.00000 -0.00011 -0.00002 2.75634 R5 2.53764 0.00250 0.00000 0.01082 0.01088 2.54852 R6 2.02347 -0.00070 0.00000 -0.00340 -0.00393 2.01955 R7 2.65274 0.00017 0.00000 -0.00162 -0.00161 2.65113 R8 6.79659 -0.00004 0.00000 -0.00002 0.00064 6.79722 R9 2.01558 0.00053 0.00000 0.00494 0.00493 2.02052 R10 2.65353 -0.00004 0.00000 0.00032 0.00025 2.65379 R11 5.84043 0.00037 0.00000 -0.03214 -0.03259 5.80784 R12 4.93340 0.00030 0.00000 -0.25800 -0.25822 4.67518 R13 5.85761 -0.00014 0.00000 -0.03951 -0.03922 5.81839 R14 6.75820 0.00021 0.00000 0.00030 -0.00008 6.75813 R15 2.76402 0.00063 0.00000 -0.00172 -0.00157 2.76246 R16 2.52530 0.00595 0.00000 0.01315 0.01329 2.53859 R17 2.05587 -0.00028 0.00000 0.00064 0.00064 2.05651 R18 2.54152 -0.00384 0.00000 -0.01016 -0.01016 2.53136 R19 2.05739 -0.00018 0.00000 -0.00043 -0.00043 2.05695 R20 2.83016 0.00271 0.00000 0.00757 0.00743 2.83759 R21 2.05766 -0.00029 0.00000 -0.00048 -0.00048 2.05718 R22 2.91632 -0.00007 0.00000 -0.00494 -0.00512 2.91120 R23 2.09558 0.00042 0.00000 0.00536 0.00549 2.10107 R24 2.10037 0.00003 0.00000 0.00129 0.00129 2.10166 R25 2.81791 0.00412 0.00000 0.02793 0.02774 2.84565 R26 2.09652 0.00106 0.00000 0.00856 0.00912 2.10565 R27 2.09966 0.00010 0.00000 -0.00128 -0.00128 2.09837 R28 2.05987 0.00099 0.00000 -0.00205 -0.00205 2.05782 A1 2.03278 0.00001 0.00000 -0.00004 -0.00004 2.03274 A2 1.89201 -0.00006 0.00000 -0.00007 -0.00006 1.89195 A3 1.89290 -0.00013 0.00000 -0.00126 -0.00127 1.89162 A4 1.89201 -0.00011 0.00000 0.00026 0.00023 1.89224 A5 1.89101 -0.00003 0.00000 0.00040 0.00039 1.89140 A6 1.85540 0.00035 0.00000 0.00081 0.00086 1.85626 A7 2.38122 -0.00067 0.00000 -0.01408 -0.01486 2.36636 A8 1.93128 -0.00031 0.00000 -0.00108 -0.00124 1.93005 A9 1.90210 0.00015 0.00000 0.00236 0.00238 1.90449 A10 1.97044 0.00099 0.00000 0.01529 0.01620 1.98664 A11 1.92227 0.00007 0.00000 0.02077 0.02098 1.94325 A12 2.37146 0.00052 0.00000 0.01130 0.01056 2.38202 A13 1.93218 -0.00043 0.00000 -0.00305 -0.00284 1.92934 A14 1.97954 -0.00009 0.00000 -0.00824 -0.00771 1.97182 A15 2.52403 0.00066 0.00000 0.00325 0.00074 2.52477 A16 0.74147 0.00089 0.00000 0.02211 0.02160 0.76307 A17 1.85769 -0.00045 0.00000 -0.00125 -0.00147 1.85622 A18 1.84413 -0.00052 0.00000 0.02334 0.02289 1.86702 A19 0.63328 0.00046 0.00000 0.00630 0.00633 0.63961 A20 1.85249 0.00027 0.00000 0.00202 0.00188 1.85437 A21 1.85335 0.00012 0.00000 0.00134 0.00136 1.85471 A22 2.09458 0.00074 0.00000 0.02225 0.02177 2.11635 A23 2.04726 -0.00044 0.00000 -0.00906 -0.00883 2.03842 A24 2.14134 -0.00030 0.00000 -0.01321 -0.01297 2.12837 A25 2.11476 0.00027 0.00000 -0.00642 -0.00701 2.10775 A26 2.03836 0.00007 0.00000 0.00271 0.00301 2.04137 A27 2.13001 -0.00034 0.00000 0.00372 0.00401 2.13402 A28 1.42798 0.00010 0.00000 0.03199 0.03228 1.46026 A29 1.89688 -0.00052 0.00000 -0.01215 -0.01264 1.88424 A30 1.41128 0.00003 0.00000 -0.01487 -0.01485 1.39643 A31 2.15205 0.00093 0.00000 -0.00065 -0.00097 2.15108 A32 2.12995 -0.00093 0.00000 0.00004 0.00037 2.13032 A33 2.00111 -0.00001 0.00000 0.00050 0.00045 2.00156 A34 2.01467 0.00077 0.00000 0.00324 0.00187 2.01653 A35 1.89355 0.00009 0.00000 0.01593 0.01597 1.90952 A36 1.88741 -0.00004 0.00000 -0.00762 -0.00704 1.88036 A37 1.91216 -0.00049 0.00000 -0.01373 -0.01277 1.89938 A38 1.90635 -0.00048 0.00000 0.00214 0.00244 1.90879 A39 1.84176 0.00010 0.00000 -0.00011 -0.00053 1.84123 A40 2.01261 -0.00039 0.00000 0.00163 -0.00005 2.01256 A41 1.92159 0.00017 0.00000 -0.01330 -0.01121 1.91038 A42 1.90201 0.00006 0.00000 0.00384 0.00395 1.90596 A43 1.88174 0.00017 0.00000 0.01351 0.01255 1.89429 A44 1.89991 0.00009 0.00000 -0.00211 -0.00104 1.89887 A45 1.83786 -0.00007 0.00000 -0.00403 -0.00460 1.83326 A46 1.27941 -0.00026 0.00000 0.02116 0.02055 1.29996 A47 1.56954 -0.00053 0.00000 -0.04668 -0.04718 1.52236 A48 1.89294 0.00002 0.00000 0.00836 0.00881 1.90175 A49 1.56186 -0.00043 0.00000 0.01857 0.01766 1.57952 A50 1.37925 -0.00054 0.00000 -0.04012 -0.04064 1.33862 A51 1.77688 0.00034 0.00000 0.00351 0.00435 1.78123 A52 2.17331 -0.00233 0.00000 -0.02882 -0.02879 2.14452 A53 2.11634 0.00148 0.00000 0.01808 0.01816 2.13450 A54 1.99353 0.00085 0.00000 0.01071 0.01053 2.00406 A55 1.67257 0.00007 0.00000 -0.03119 -0.03128 1.64129 A56 1.91863 -0.00055 0.00000 0.06724 0.06682 1.98545 D1 2.01977 0.00003 0.00000 0.00206 0.00208 2.02185 D2 -2.04186 -0.00007 0.00000 0.00214 0.00214 -2.03972 D3 -0.01214 0.00002 0.00000 0.00314 0.00315 -0.00900 D4 -2.01975 -0.00006 0.00000 -0.00116 -0.00115 -2.02090 D5 2.04196 0.00003 0.00000 -0.00053 -0.00051 2.04145 D6 0.01157 -0.00001 0.00000 -0.00144 -0.00141 0.01016 D7 0.01989 -0.00040 0.00000 -0.00177 -0.00122 0.01867 D8 -3.11660 -0.00042 0.00000 -0.00398 -0.00353 -3.12013 D9 3.13546 0.00005 0.00000 0.00526 0.00540 3.14086 D10 -0.00104 0.00003 0.00000 0.00305 0.00309 0.00205 D11 1.01927 0.00007 0.00000 -0.02136 -0.02154 0.99773 D12 -2.11723 0.00005 0.00000 -0.02357 -0.02384 -2.14107 D13 0.82945 -0.00007 0.00000 -0.09207 -0.09156 0.73789 D14 -2.28571 -0.00051 0.00000 -0.09903 -0.09813 -2.38384 D15 -0.00679 -0.00001 0.00000 -0.00090 -0.00094 -0.00774 D16 3.11533 0.00030 0.00000 0.00394 0.00368 3.11901 D17 2.09743 0.00001 0.00000 0.01493 0.01522 2.11265 D18 0.69163 -0.00165 0.00000 0.01535 0.01526 0.70689 D19 -1.51274 0.00058 0.00000 0.03339 0.03327 -1.47947 D20 2.75284 -0.00014 0.00000 0.03790 0.03803 2.79087 D21 -1.43005 -0.00140 0.00000 0.00212 0.00173 -1.42832 D22 2.64876 0.00083 0.00000 0.02016 0.01974 2.66851 D23 0.63116 0.00011 0.00000 0.02467 0.02450 0.65566 D24 -0.89806 -0.00015 0.00000 -0.00654 -0.00628 -0.90434 D25 -0.23828 0.00024 0.00000 0.00276 0.00257 -0.23571 D26 2.23834 -0.00013 0.00000 -0.00428 -0.00392 2.23442 D27 2.89811 0.00026 0.00000 0.00502 0.00493 2.90304 D28 0.00841 -0.00004 0.00000 -0.00386 -0.00388 0.00453 D29 -3.12932 -0.00005 0.00000 -0.00559 -0.00566 -3.13498 D30 2.56627 -0.00238 0.00000 -0.05797 -0.05834 2.50794 D31 0.37794 -0.00017 0.00000 -0.02973 -0.02999 0.34795 D32 -1.58957 -0.00093 0.00000 -0.03448 -0.03460 -1.62417 D33 0.28782 0.00065 0.00000 0.15218 0.15254 0.44037 D34 -0.54443 -0.00013 0.00000 0.03176 0.03238 -0.51204 D35 -0.78702 -0.00095 0.00000 0.02062 0.02047 -0.76655 D36 1.35060 0.00005 0.00000 0.02928 0.02874 1.37934 D37 -2.95941 0.00007 0.00000 0.02573 0.02548 -2.93393 D38 -2.43160 -0.00075 0.00000 -0.02200 -0.02125 -2.45285 D39 -0.29399 0.00025 0.00000 -0.01333 -0.01298 -0.30697 D40 1.67920 0.00027 0.00000 -0.01688 -0.01624 1.66295 D41 -1.30391 0.00005 0.00000 0.05069 0.04981 -1.25410 D42 0.38186 0.00005 0.00000 0.01810 0.01787 0.39974 D43 -0.02728 -0.00013 0.00000 -0.03212 -0.03163 -0.05890 D44 3.10357 0.00000 0.00000 -0.03078 -0.03051 3.07306 D45 3.11794 -0.00007 0.00000 -0.02636 -0.02580 3.09214 D46 -0.03440 0.00006 0.00000 -0.02501 -0.02468 -0.05908 D47 -1.36130 -0.00031 0.00000 0.02692 0.02757 -1.33373 D48 -1.33122 0.00041 0.00000 0.02664 0.02755 -1.30367 D49 0.00008 -0.00014 0.00000 -0.00427 -0.00462 -0.00454 D50 -3.13817 0.00008 0.00000 0.00848 0.00829 -3.12988 D51 1.77646 -0.00036 0.00000 0.02085 0.02146 1.79792 D52 1.80655 0.00036 0.00000 0.02057 0.02144 1.82798 D53 3.13784 -0.00020 0.00000 -0.01034 -0.01073 3.12711 D54 -0.00040 0.00002 0.00000 0.00241 0.00217 0.00177 D55 1.84961 -0.00021 0.00000 -0.00088 -0.00104 1.84858 D56 -0.01829 0.00030 0.00000 -0.00686 -0.00673 -0.02502 D57 3.13736 0.00021 0.00000 0.00307 0.00294 3.14030 D58 -1.28066 -0.00035 0.00000 -0.00229 -0.00220 -1.28287 D59 3.13462 0.00016 0.00000 -0.00827 -0.00790 3.12672 D60 0.00708 0.00007 0.00000 0.00166 0.00177 0.00885 D61 -1.53046 -0.00021 0.00000 0.04300 0.04274 -1.48772 D62 0.62259 -0.00024 0.00000 0.03980 0.03989 0.66249 D63 2.61209 -0.00009 0.00000 0.04386 0.04372 2.65581 D64 0.08273 -0.00009 0.00000 0.07463 0.07425 0.15697 D65 2.23578 -0.00012 0.00000 0.07143 0.07140 2.30718 D66 -2.05791 0.00003 0.00000 0.07549 0.07523 -1.98268 D67 -3.07197 -0.00001 0.00000 0.06536 0.06523 -3.00674 D68 -0.91892 -0.00003 0.00000 0.06216 0.06238 -0.85654 D69 1.07058 0.00011 0.00000 0.06622 0.06621 1.13679 D70 -0.10028 -0.00010 0.00000 -0.10137 -0.10141 -0.20169 D71 2.03323 -0.00002 0.00000 -0.09277 -0.09367 1.93956 D72 -2.24240 0.00002 0.00000 -0.10275 -0.10310 -2.34550 D73 -2.24349 -0.00039 0.00000 -0.11394 -0.11375 -2.35723 D74 -0.10997 -0.00031 0.00000 -0.10534 -0.10601 -0.21598 D75 1.89758 -0.00027 0.00000 -0.11532 -0.11544 1.78214 D76 2.03024 0.00002 0.00000 -0.10742 -0.10745 1.92279 D77 -2.11943 0.00011 0.00000 -0.09882 -0.09972 -2.21914 D78 -0.11187 0.00015 0.00000 -0.10881 -0.10914 -0.22102 D79 -0.50212 0.00011 0.00000 -0.02722 -0.02726 -0.52938 D80 1.71138 0.00081 0.00000 -0.02147 -0.02265 1.68873 D81 -2.52145 0.00006 0.00000 -0.02585 -0.02638 -2.54783 D82 1.27894 0.00010 0.00000 0.07132 0.07104 1.34998 D83 1.49108 -0.00003 0.00000 0.07464 0.07412 1.56520 D84 0.06522 0.00021 0.00000 0.07192 0.07179 0.13701 D85 -3.07951 0.00001 0.00000 0.05999 0.05980 -3.01972 D86 -0.87578 0.00001 0.00000 0.07705 0.07596 -0.79982 D87 -0.66364 -0.00012 0.00000 0.08037 0.07904 -0.58460 D88 -2.08950 0.00012 0.00000 0.07765 0.07671 -2.01279 D89 1.04895 -0.00008 0.00000 0.06572 0.06471 1.11367 D90 -2.86101 -0.00004 0.00000 0.07587 0.07539 -2.78562 D91 -2.64887 -0.00016 0.00000 0.07919 0.07847 -2.57040 D92 2.20845 0.00007 0.00000 0.07647 0.07614 2.28459 D93 -0.93627 -0.00013 0.00000 0.06454 0.06414 -0.87213 D94 -1.34347 0.00008 0.00000 -0.04877 -0.04990 -1.39337 D95 0.86564 -0.00018 0.00000 -0.04628 -0.04886 0.81678 D96 2.89190 -0.00004 0.00000 -0.04444 -0.04653 2.84537 Item Value Threshold Converged? Maximum Force 0.005955 0.000450 NO RMS Force 0.000818 0.000300 NO Maximum Displacement 0.218063 0.001800 NO RMS Displacement 0.039591 0.001200 NO Predicted change in Energy=-8.425850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.378903 0.156246 -0.033830 2 6 0 1.313187 0.420956 -0.985043 3 6 0 1.505456 -0.903088 -0.815603 4 1 0 3.508297 0.314629 1.044290 5 1 0 0.523788 1.035772 -1.360496 6 1 0 0.951527 -1.797595 -1.005957 7 1 0 4.286486 0.209188 -0.648319 8 8 0 2.760987 -1.148577 -0.236380 9 8 0 2.427744 1.143056 -0.532816 10 6 0 -1.062629 0.535074 1.564383 11 6 0 -1.104153 -0.902862 1.304454 12 6 0 -1.816044 -1.393986 0.281533 13 6 0 -2.634311 -0.535369 -0.639329 14 6 0 -2.442381 0.984403 -0.475843 15 6 0 -1.678485 1.408609 0.750579 16 1 0 -0.503358 0.859385 2.439794 17 1 0 -0.527107 -1.541663 1.970610 18 1 0 -1.860784 -2.460526 0.068069 19 1 0 -2.417031 -0.813080 -1.693771 20 1 0 -1.924408 1.391870 -1.374313 21 1 0 -1.649542 2.483583 0.922078 22 1 0 -3.436402 1.479238 -0.467177 23 1 0 -3.704721 -0.791233 -0.479225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289555 0.000000 3 C 2.289795 1.348617 0.000000 4 H 1.097347 2.991322 2.992225 0.000000 5 H 3.268837 1.068698 2.240482 3.900043 0.000000 6 H 3.264151 2.247933 1.069213 3.898984 2.887322 7 H 1.097317 2.999789 2.999878 1.865910 3.917695 8 O 1.457879 2.262754 1.404323 2.083161 3.322662 9 O 1.458590 1.402917 2.262142 2.083542 2.078849 10 C 4.735504 3.486702 3.785194 4.605698 3.364867 11 C 4.796927 3.582991 3.362246 4.777517 3.675657 12 C 5.430483 3.832794 3.532286 5.643560 3.751639 13 C 6.083068 4.076373 4.159803 6.425629 3.600300 14 C 5.896488 3.831586 4.389018 6.178186 3.095708 15 C 5.268861 3.596935 4.234896 5.309028 3.073378 16 H 4.656735 3.901482 4.211799 4.282239 3.940602 17 H 4.707185 3.996803 3.507431 4.537442 4.340947 18 H 5.857661 4.414303 3.812880 6.122216 4.466663 19 H 6.106378 3.992451 4.020595 6.624064 3.489662 20 H 5.607920 3.402385 4.164487 6.043540 2.473997 21 H 5.622768 4.082806 4.943995 5.596660 3.468381 22 H 6.956039 4.893540 5.497166 7.202062 4.083844 23 H 7.160575 5.186970 5.222223 7.454641 4.689870 6 7 8 9 10 6 H 0.000000 7 H 3.908585 0.000000 8 O 2.070657 2.083355 0.000000 9 O 3.324231 2.083356 2.334633 0.000000 10 C 4.013080 5.797868 4.549447 4.117108 0.000000 11 C 3.219373 5.840288 4.168196 4.476119 1.461830 12 C 3.078957 6.377747 4.612773 5.010936 2.436105 13 C 3.819144 6.960738 5.444964 5.334122 2.910735 14 C 4.420310 6.775571 5.628676 4.873042 2.503624 15 C 4.503568 6.243109 5.217490 4.310306 1.343362 16 H 4.587966 5.736009 4.674374 4.184284 1.088259 17 H 3.333437 5.752820 3.979558 4.712324 2.182806 18 H 3.082547 6.740141 4.814007 5.633678 3.442328 19 H 3.576247 6.861133 5.389659 5.352208 3.777233 20 H 4.310380 6.364040 5.449926 4.439735 3.180046 21 H 5.367622 6.547935 5.829870 4.531886 2.133942 22 H 5.502893 7.828718 6.735452 5.874140 3.263967 23 H 4.792792 8.055360 6.480128 6.430511 3.593894 11 12 13 14 15 11 C 0.000000 12 C 1.339536 0.000000 13 C 2.500945 1.501590 0.000000 14 C 2.919260 2.573451 1.540543 0.000000 15 C 2.445309 2.844902 2.573810 1.505854 0.000000 16 H 2.180704 3.385102 3.995911 3.503766 2.129794 17 H 1.088491 2.129823 3.502102 4.004300 3.393855 18 H 2.127781 1.088612 2.192027 3.535764 3.933097 19 H 3.274303 2.144869 1.111837 2.171390 3.384700 20 H 3.621382 3.242617 2.181379 1.114260 2.139140 21 H 3.451328 3.933645 3.538620 2.197798 1.088953 22 H 3.775243 3.382535 2.175231 1.110411 2.139670 23 H 3.155460 2.123480 1.112150 2.178623 3.233783 16 17 18 19 20 16 H 0.000000 17 H 2.446576 0.000000 18 H 4.299941 2.498532 0.000000 19 H 4.852386 4.186924 2.475393 0.000000 20 H 4.104916 4.663322 4.114057 2.281784 0.000000 21 H 2.501043 4.308350 5.021769 4.277814 2.557499 22 H 4.175817 4.851046 4.276774 2.792556 1.765404 23 H 4.636156 4.081920 2.546797 1.770239 2.955780 21 22 23 21 H 0.000000 22 H 2.476208 0.000000 23 H 4.112400 2.286303 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.263678 0.260274 0.340386 2 6 0 1.309956 0.458008 -0.836871 3 6 0 1.517329 -0.858436 -0.630136 4 1 0 3.268405 0.432836 1.424070 5 1 0 0.551042 1.046888 -1.305256 6 1 0 1.011889 -1.769844 -0.869054 7 1 0 4.232107 0.332373 -0.170547 8 8 0 2.706917 -1.063170 0.087560 9 8 0 2.347887 1.215266 -0.273458 10 6 0 -1.336237 0.531160 1.432358 11 6 0 -1.310469 -0.909872 1.187999 12 6 0 -1.891177 -1.430688 0.099015 13 6 0 -2.624732 -0.604303 -0.917723 14 6 0 -2.492550 0.921760 -0.753621 15 6 0 -1.880977 1.379145 0.544214 16 1 0 -0.886356 0.879534 2.360017 17 1 0 -0.794137 -1.525762 1.922093 18 1 0 -1.883621 -2.500115 -0.104314 19 1 0 -2.284506 -0.886262 -1.937981 20 1 0 -1.889093 1.334587 -1.594447 21 1 0 -1.899795 2.456149 0.703984 22 1 0 -3.494181 1.388813 -0.861369 23 1 0 -3.699123 -0.888253 -0.873745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9847281 0.6018806 0.5651906 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 350.5738955166 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000969 0.002721 0.000581 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.574055689302E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9984 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 -0.000060949 -0.000024899 -0.000034464 2 6 0.000009550 -0.005356133 0.000549408 3 6 -0.000159629 0.003556209 -0.000587057 4 1 0.000038788 0.000016952 0.000035125 5 1 0.000935274 0.000867861 0.000655352 6 1 0.000332946 0.000734719 0.000519812 7 1 -0.000033408 0.000016856 -0.000015610 8 8 -0.000153655 0.000071245 -0.000375664 9 8 -0.000512978 0.000161262 -0.000437468 10 6 -0.000844408 0.003102501 -0.001110537 11 6 0.000676069 0.001016519 0.000620574 12 6 -0.001725698 -0.000680428 -0.002958254 13 6 0.000375750 -0.001009929 -0.000537799 14 6 0.002311630 0.002516508 0.001689828 15 6 -0.000628598 -0.003344405 -0.002241497 16 1 -0.000131125 0.000093798 0.000147170 17 1 -0.000035846 0.000087901 0.000051835 18 1 0.000020284 -0.000025938 0.000167678 19 1 -0.000257625 -0.000383857 0.001359146 20 1 -0.000353202 -0.000633514 0.001966569 21 1 0.000005219 -0.000781136 0.000275844 22 1 0.000120926 -0.000256171 0.000236479 23 1 0.000070685 0.000254079 0.000023529 ------------------------------------------------------------------- Cartesian Forces: Max 0.005356133 RMS 0.001270100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003532731 RMS 0.000571866 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00506 -0.00120 0.00424 0.00525 0.00571 Eigenvalues --- 0.00646 0.00831 0.00884 0.01051 0.01248 Eigenvalues --- 0.01341 0.01429 0.01514 0.01665 0.01749 Eigenvalues --- 0.02099 0.02306 0.02326 0.02697 0.02954 Eigenvalues --- 0.03030 0.03184 0.04014 0.04552 0.04691 Eigenvalues --- 0.04933 0.05425 0.05658 0.05713 0.05820 Eigenvalues --- 0.06567 0.07258 0.08499 0.08587 0.08901 Eigenvalues --- 0.10090 0.10185 0.11069 0.13049 0.19799 Eigenvalues --- 0.20807 0.21646 0.22690 0.22973 0.23660 Eigenvalues --- 0.24024 0.25014 0.25174 0.26285 0.26552 Eigenvalues --- 0.26759 0.27644 0.28438 0.29242 0.30204 Eigenvalues --- 0.31915 0.32508 0.33388 0.38784 0.42114 Eigenvalues --- 0.56779 0.58726 0.67226 Eigenvectors required to have negative eigenvalues: R14 R8 R12 R11 D26 1 0.61129 0.24558 0.22176 0.21359 0.16283 D33 R13 D36 D23 D37 1 -0.15752 0.15144 -0.13886 -0.13342 -0.13246 RFO step: Lambda0=3.049134151D-05 Lambda=-1.42368494D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05145731 RMS(Int)= 0.00305505 Iteration 2 RMS(Cart)= 0.00368843 RMS(Int)= 0.00111395 Iteration 3 RMS(Cart)= 0.00001405 RMS(Int)= 0.00111389 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00111389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07369 0.00004 0.00000 0.00013 0.00013 2.07381 R2 2.07363 -0.00002 0.00000 -0.00002 -0.00002 2.07361 R3 2.75499 -0.00040 0.00000 0.00333 0.00327 2.75827 R4 2.75634 -0.00039 0.00000 -0.00012 -0.00005 2.75628 R5 2.54852 -0.00353 0.00000 -0.01217 -0.01236 2.53616 R6 2.01955 -0.00037 0.00000 -0.00169 -0.00286 2.01669 R7 2.65113 -0.00030 0.00000 0.00410 0.00419 2.65532 R8 6.79722 0.00018 0.00000 0.02897 0.02948 6.82670 R9 2.02052 -0.00042 0.00000 -0.00162 -0.00145 2.01907 R10 2.65379 -0.00019 0.00000 -0.00304 -0.00314 2.65065 R11 5.80784 -0.00027 0.00000 -0.03976 -0.04180 5.76604 R12 4.67518 0.00008 0.00000 -0.21606 -0.21538 4.45980 R13 5.81839 0.00004 0.00000 -0.01274 -0.01248 5.80590 R14 6.75813 -0.00013 0.00000 0.02046 0.02060 6.77873 R15 2.76246 0.00002 0.00000 0.00045 0.00058 2.76304 R16 2.53859 -0.00328 0.00000 -0.00950 -0.00929 2.52929 R17 2.05651 0.00008 0.00000 -0.00062 -0.00062 2.05589 R18 2.53136 0.00144 0.00000 0.00482 0.00470 2.53606 R19 2.05695 -0.00004 0.00000 -0.00031 -0.00031 2.05664 R20 2.83759 -0.00174 0.00000 -0.00874 -0.00907 2.82853 R21 2.05718 -0.00001 0.00000 -0.00023 -0.00023 2.05694 R22 2.91120 0.00054 0.00000 0.00648 0.00646 2.91767 R23 2.10107 -0.00114 0.00000 -0.00732 -0.00763 2.09344 R24 2.10166 -0.00012 0.00000 0.00022 0.00022 2.10188 R25 2.84565 -0.00325 0.00000 -0.02965 -0.02951 2.81615 R26 2.10565 -0.00175 0.00000 -0.00913 -0.00632 2.09933 R27 2.09837 -0.00022 0.00000 0.00001 0.00001 2.09838 R28 2.05782 -0.00073 0.00000 -0.00006 -0.00006 2.05777 A1 2.03274 -0.00001 0.00000 0.00009 0.00009 2.03283 A2 1.89195 0.00019 0.00000 0.00020 0.00026 1.89221 A3 1.89162 0.00018 0.00000 0.00162 0.00153 1.89316 A4 1.89224 0.00012 0.00000 -0.00133 -0.00139 1.89086 A5 1.89140 0.00009 0.00000 -0.00013 -0.00003 1.89137 A6 1.85626 -0.00063 0.00000 -0.00052 -0.00054 1.85572 A7 2.36636 0.00082 0.00000 0.02176 0.02135 2.38771 A8 1.93005 0.00029 0.00000 -0.00064 -0.00112 1.92893 A9 1.90449 0.00030 0.00000 0.00629 0.00651 1.91100 A10 1.98664 -0.00112 0.00000 -0.02115 -0.02029 1.96635 A11 1.94325 -0.00010 0.00000 0.03674 0.03806 1.98130 A12 2.38202 -0.00010 0.00000 -0.02268 -0.02440 2.35762 A13 1.92934 0.00052 0.00000 0.00608 0.00663 1.93597 A14 1.97182 -0.00042 0.00000 0.01654 0.01735 1.98917 A15 2.52477 -0.00058 0.00000 -0.03029 -0.03639 2.48838 A16 0.76307 -0.00092 0.00000 -0.00097 -0.00155 0.76152 A17 1.85622 0.00031 0.00000 0.04440 0.04504 1.90126 A18 1.86702 0.00018 0.00000 0.08595 0.08555 1.95257 A19 0.63961 -0.00041 0.00000 -0.00594 -0.00617 0.63344 A20 1.85437 -0.00018 0.00000 -0.00335 -0.00361 1.85076 A21 1.85471 0.00000 0.00000 -0.00155 -0.00135 1.85336 A22 2.11635 -0.00027 0.00000 -0.01889 -0.01952 2.09683 A23 2.03842 0.00022 0.00000 0.00769 0.00800 2.04642 A24 2.12837 0.00005 0.00000 0.01126 0.01156 2.13993 A25 2.10775 0.00000 0.00000 0.00020 -0.00068 2.10707 A26 2.04137 -0.00009 0.00000 -0.00054 -0.00011 2.04126 A27 2.13402 0.00009 0.00000 0.00040 0.00083 2.13485 A28 1.46026 -0.00016 0.00000 0.01088 0.01179 1.47205 A29 1.88424 0.00025 0.00000 -0.00801 -0.00914 1.87511 A30 1.39643 0.00011 0.00000 -0.00394 -0.00372 1.39271 A31 2.15108 -0.00059 0.00000 0.00235 0.00187 2.15295 A32 2.13032 0.00025 0.00000 -0.00626 -0.00581 2.12451 A33 2.00156 0.00034 0.00000 0.00387 0.00390 2.00546 A34 2.01653 -0.00068 0.00000 -0.01630 -0.01788 1.99866 A35 1.90952 -0.00004 0.00000 -0.00864 -0.00905 1.90047 A36 1.88036 0.00022 0.00000 0.00670 0.00734 1.88771 A37 1.89938 0.00049 0.00000 0.02171 0.02336 1.92274 A38 1.90879 0.00020 0.00000 -0.00124 -0.00113 1.90766 A39 1.84123 -0.00015 0.00000 -0.00129 -0.00164 1.83960 A40 2.01256 0.00072 0.00000 -0.00737 -0.01036 2.00220 A41 1.91038 -0.00035 0.00000 0.01573 0.01900 1.92938 A42 1.90596 -0.00017 0.00000 -0.00601 -0.00576 1.90020 A43 1.89429 -0.00022 0.00000 -0.01518 -0.01640 1.87789 A44 1.89887 -0.00030 0.00000 0.00924 0.01104 1.90991 A45 1.83326 0.00028 0.00000 0.00467 0.00376 1.83702 A46 1.29996 0.00000 0.00000 0.01482 0.01613 1.31609 A47 1.52236 0.00012 0.00000 -0.02693 -0.02945 1.49291 A48 1.90175 0.00017 0.00000 0.01071 0.01144 1.91319 A49 1.57952 -0.00006 0.00000 0.01152 0.01080 1.59032 A50 1.33862 0.00035 0.00000 -0.00712 -0.00842 1.33019 A51 1.78123 -0.00002 0.00000 -0.00772 -0.00648 1.77475 A52 2.14452 0.00080 0.00000 0.01854 0.01812 2.16264 A53 2.13450 -0.00062 0.00000 -0.01424 -0.01412 2.12038 A54 2.00406 -0.00018 0.00000 -0.00440 -0.00415 1.99991 A55 1.64129 0.00000 0.00000 -0.02641 -0.02761 1.61368 A56 1.98545 0.00066 0.00000 0.09608 0.09541 2.08086 D1 2.02185 -0.00008 0.00000 0.00253 0.00265 2.02450 D2 -2.03972 0.00012 0.00000 0.00189 0.00201 -2.03771 D3 -0.00900 -0.00005 0.00000 0.00082 0.00102 -0.00798 D4 -2.02090 0.00008 0.00000 -0.00272 -0.00261 -2.02352 D5 2.04145 -0.00008 0.00000 -0.00383 -0.00374 2.03771 D6 0.01016 0.00006 0.00000 -0.00195 -0.00183 0.00833 D7 0.01867 0.00017 0.00000 -0.03179 -0.02853 -0.00985 D8 -3.12013 0.00012 0.00000 0.00032 0.00299 -3.11714 D9 3.14086 0.00006 0.00000 -0.03412 -0.03298 3.10788 D10 0.00205 0.00002 0.00000 -0.00201 -0.00146 0.00059 D11 0.99773 -0.00020 0.00000 -0.08394 -0.08490 0.91283 D12 -2.14107 -0.00025 0.00000 -0.05182 -0.05339 -2.19446 D13 0.73789 -0.00015 0.00000 -0.16548 -0.16318 0.57471 D14 -2.38384 -0.00006 0.00000 -0.16327 -0.15883 -2.54267 D15 -0.00774 -0.00005 0.00000 0.00245 0.00204 -0.00569 D16 3.11901 -0.00011 0.00000 0.00113 -0.00081 3.11820 D17 2.11265 0.00046 0.00000 0.03497 0.03657 2.14922 D18 0.70689 0.00069 0.00000 0.06586 0.06688 0.77376 D19 -1.47947 -0.00012 0.00000 0.03975 0.04073 -1.43874 D20 2.79087 0.00001 0.00000 0.05288 0.05458 2.84545 D21 -1.42832 0.00018 0.00000 0.03822 0.03740 -1.39092 D22 2.66851 -0.00063 0.00000 0.01212 0.01125 2.67976 D23 0.65566 -0.00050 0.00000 0.02524 0.02510 0.68076 D24 -0.90434 0.00034 0.00000 0.02717 0.02804 -0.87630 D25 -0.23571 -0.00004 0.00000 0.03378 0.03477 -0.20095 D26 2.23442 0.00038 0.00000 -0.00550 -0.00419 2.23023 D27 2.90304 0.00001 0.00000 0.00111 0.00254 2.90558 D28 0.00453 0.00002 0.00000 0.00069 0.00023 0.00476 D29 -3.13498 -0.00001 0.00000 0.02477 0.02465 -3.11033 D30 2.50794 0.00088 0.00000 -0.01914 -0.02059 2.48735 D31 0.34795 0.00008 0.00000 -0.03622 -0.03761 0.31034 D32 -1.62417 0.00022 0.00000 -0.03201 -0.03336 -1.65754 D33 0.44037 0.00006 0.00000 0.22491 0.22569 0.66606 D34 -0.51204 -0.00017 0.00000 0.03672 0.03868 -0.47336 D35 -0.76655 0.00033 0.00000 0.04615 0.04608 -0.72047 D36 1.37934 -0.00033 0.00000 0.05142 0.05097 1.43031 D37 -2.93393 0.00004 0.00000 0.05484 0.05460 -2.87933 D38 -2.45285 0.00049 0.00000 -0.03895 -0.03806 -2.49091 D39 -0.30697 -0.00017 0.00000 -0.03368 -0.03316 -0.34013 D40 1.66295 0.00021 0.00000 -0.03027 -0.02954 1.63341 D41 -1.25410 -0.00005 0.00000 0.08540 0.08422 -1.16988 D42 0.39974 0.00015 0.00000 0.04537 0.04524 0.44498 D43 -0.05890 -0.00006 0.00000 -0.04323 -0.04326 -0.10216 D44 3.07306 -0.00006 0.00000 -0.03630 -0.03648 3.03658 D45 3.09214 -0.00002 0.00000 -0.04971 -0.04945 3.04269 D46 -0.05908 -0.00002 0.00000 -0.04278 -0.04267 -0.10175 D47 -1.33373 0.00035 0.00000 0.01748 0.01875 -1.31498 D48 -1.30367 -0.00011 0.00000 -0.01011 -0.00907 -1.31274 D49 -0.00454 0.00014 0.00000 -0.01413 -0.01501 -0.01955 D50 -3.12988 0.00006 0.00000 -0.00594 -0.00586 -3.13573 D51 1.79792 0.00031 0.00000 0.02427 0.02525 1.82317 D52 1.82798 -0.00015 0.00000 -0.00332 -0.00258 1.82541 D53 3.12711 0.00010 0.00000 -0.00734 -0.00851 3.11860 D54 0.00177 0.00002 0.00000 0.00084 0.00064 0.00242 D55 1.84858 0.00001 0.00000 0.00354 0.00289 1.85147 D56 -0.02502 -0.00013 0.00000 0.00584 0.00595 -0.01906 D57 3.14030 -0.00003 0.00000 0.00803 0.00802 -3.13487 D58 -1.28287 0.00001 0.00000 -0.00377 -0.00425 -1.28712 D59 3.12672 -0.00013 0.00000 -0.00146 -0.00119 3.12553 D60 0.00885 -0.00004 0.00000 0.00073 0.00088 0.00973 D61 -1.48772 0.00026 0.00000 0.06938 0.06885 -1.41887 D62 0.66249 0.00037 0.00000 0.07936 0.07958 0.74207 D63 2.65581 0.00030 0.00000 0.07699 0.07689 2.73271 D64 0.15697 0.00001 0.00000 0.07843 0.07807 0.23504 D65 2.30718 0.00012 0.00000 0.08841 0.08880 2.39598 D66 -1.98268 0.00005 0.00000 0.08604 0.08611 -1.89657 D67 -3.00674 -0.00008 0.00000 0.07626 0.07601 -2.93073 D68 -0.85654 0.00003 0.00000 0.08624 0.08674 -0.76979 D69 1.13679 -0.00004 0.00000 0.08387 0.08406 1.22084 D70 -0.20169 -0.00005 0.00000 -0.12270 -0.12221 -0.32390 D71 1.93956 -0.00009 0.00000 -0.13568 -0.13652 1.80304 D72 -2.34550 -0.00004 0.00000 -0.12485 -0.12483 -2.47033 D73 -2.35723 0.00011 0.00000 -0.11677 -0.11565 -2.47288 D74 -0.21598 0.00007 0.00000 -0.12976 -0.12997 -0.34595 D75 1.78214 0.00012 0.00000 -0.11893 -0.11828 1.66386 D76 1.92279 -0.00009 0.00000 -0.12639 -0.12598 1.79681 D77 -2.21914 -0.00013 0.00000 -0.13938 -0.14030 -2.35944 D78 -0.22102 -0.00008 0.00000 -0.12855 -0.12861 -0.34963 D79 -0.52938 -0.00025 0.00000 -0.05690 -0.05626 -0.58565 D80 1.68873 -0.00080 0.00000 -0.06835 -0.06902 1.61972 D81 -2.54783 -0.00041 0.00000 -0.05989 -0.05964 -2.60747 D82 1.34998 -0.00020 0.00000 0.09183 0.09199 1.44198 D83 1.56520 -0.00014 0.00000 0.10137 0.10063 1.66584 D84 0.13701 -0.00005 0.00000 0.09817 0.09921 0.23622 D85 -3.01972 0.00003 0.00000 0.09044 0.09052 -2.92920 D86 -0.79982 -0.00008 0.00000 0.08829 0.08709 -0.71273 D87 -0.58460 -0.00003 0.00000 0.09783 0.09573 -0.48887 D88 -2.01279 0.00007 0.00000 0.09462 0.09431 -1.91848 D89 1.11367 0.00014 0.00000 0.08689 0.08561 1.19928 D90 -2.78562 -0.00014 0.00000 0.08592 0.08562 -2.70000 D91 -2.57040 -0.00009 0.00000 0.09546 0.09426 -2.47614 D92 2.28459 0.00001 0.00000 0.09225 0.09284 2.37743 D93 -0.87213 0.00008 0.00000 0.08452 0.08415 -0.78799 D94 -1.39337 -0.00015 0.00000 -0.06321 -0.06327 -1.45664 D95 0.81678 0.00037 0.00000 -0.07225 -0.07488 0.74190 D96 2.84537 0.00007 0.00000 -0.06630 -0.06792 2.77745 Item Value Threshold Converged? Maximum Force 0.003533 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.241436 0.001800 NO RMS Displacement 0.052574 0.001200 NO Predicted change in Energy=-8.544882D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.414802 0.135734 -0.059807 2 6 0 1.329762 0.456922 -0.950939 3 6 0 1.515187 -0.867904 -0.843097 4 1 0 3.572898 0.244228 1.020726 5 1 0 0.549762 1.109584 -1.274228 6 1 0 0.922470 -1.733707 -1.044698 7 1 0 4.307206 0.207022 -0.694326 8 8 0 2.778562 -1.154741 -0.305448 9 8 0 2.461477 1.151658 -0.491632 10 6 0 -1.112226 0.543990 1.585667 11 6 0 -1.116754 -0.892600 1.313586 12 6 0 -1.824200 -1.394292 0.289449 13 6 0 -2.664050 -0.553608 -0.620656 14 6 0 -2.408999 0.964892 -0.506946 15 6 0 -1.720731 1.389134 0.744902 16 1 0 -0.597813 0.879293 2.483743 17 1 0 -0.522987 -1.521663 1.974024 18 1 0 -1.844108 -2.461443 0.075913 19 1 0 -2.508449 -0.889855 -1.664660 20 1 0 -1.798899 1.322972 -1.363505 21 1 0 -1.726269 2.463338 0.923251 22 1 0 -3.378263 1.499499 -0.594940 23 1 0 -3.733360 -0.764426 -0.398689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290125 0.000000 3 C 2.286781 1.342079 0.000000 4 H 1.097413 2.994054 2.990794 0.000000 5 H 3.260623 1.067185 2.242404 3.892943 0.000000 6 H 3.267497 2.230142 1.068444 3.899099 2.876786 7 H 1.097306 2.998912 2.995491 1.866010 3.907594 8 O 1.459611 2.261225 1.402661 2.084903 3.321634 9 O 1.458563 1.405134 2.257792 2.084685 2.066127 10 C 4.834071 3.522110 3.846510 4.728573 3.355756 11 C 4.845480 3.596487 3.402793 4.834353 3.671892 12 C 5.469013 3.861739 3.565284 5.687546 3.788162 13 C 6.143467 4.132891 4.196937 6.498476 3.677220 14 C 5.899500 3.799144 4.344119 6.215804 3.060053 15 C 5.347174 3.612534 4.252896 5.423043 3.051258 16 H 4.808701 3.961185 4.311071 4.465261 3.936027 17 H 4.731767 3.987843 3.538041 4.561077 4.315715 18 H 5.866846 4.432237 3.829989 6.128399 4.506187 19 H 6.221920 4.129778 4.106714 6.743902 3.674622 20 H 5.503803 3.272426 4.006736 5.975320 2.360024 21 H 5.728417 4.108238 4.972343 5.745878 3.441204 22 H 6.949242 4.835205 5.441694 7.246014 4.005353 23 H 7.212582 5.237544 5.268344 7.510893 4.756428 6 7 8 9 10 6 H 0.000000 7 H 3.917349 0.000000 8 O 2.080089 2.083836 0.000000 9 O 3.316588 2.083300 2.335527 0.000000 10 C 4.030721 5.889156 4.647605 4.178012 0.000000 11 C 3.229148 5.887292 4.226520 4.499059 1.462135 12 C 3.072352 6.412968 4.647226 5.045689 2.438037 13 C 3.799417 7.013015 5.484773 5.403296 2.912171 14 C 4.320914 6.761426 5.607516 4.874080 2.497560 15 C 4.465571 6.309104 5.274294 4.367640 1.338444 16 H 4.646389 5.883135 4.828746 4.276248 1.087929 17 H 3.353655 5.782665 4.028754 4.704587 2.182876 18 H 3.072348 6.749269 4.818920 5.649307 3.442040 19 H 3.587150 6.971215 5.465356 5.499449 3.817064 20 H 4.104970 6.243210 5.311469 4.352047 3.126651 21 H 5.338898 6.641561 5.907089 4.610815 2.121259 22 H 5.399279 7.794024 6.710834 5.851003 3.286787 23 H 4.799332 8.104431 6.524275 6.485061 3.538356 11 12 13 14 15 11 C 0.000000 12 C 1.342025 0.000000 13 C 2.500066 1.496792 0.000000 14 C 2.904222 2.557730 1.543963 0.000000 15 C 2.427859 2.822340 2.555160 1.490241 0.000000 16 H 2.185903 3.389416 3.994976 3.497419 2.131772 17 H 1.088328 2.132410 3.500520 3.986880 3.379064 18 H 2.126534 1.088488 2.190284 3.521164 3.910206 19 H 3.287365 2.131008 1.107799 2.188670 3.408853 20 H 3.541313 3.180632 2.195875 1.110917 2.110892 21 H 3.433102 3.910576 3.516397 2.181038 1.088923 22 H 3.805132 3.401658 2.173939 1.110415 2.134190 23 H 3.129687 2.124889 1.112267 2.180869 3.161691 16 17 18 19 20 16 H 0.000000 17 H 2.455606 0.000000 18 H 4.302490 2.496272 0.000000 19 H 4.897924 4.193002 2.437382 0.000000 20 H 4.054723 4.567166 4.049169 2.343237 0.000000 21 H 2.493541 4.293279 4.998534 4.307318 2.556357 22 H 4.194502 4.886675 4.300318 2.758602 1.765289 23 H 4.565291 4.063209 2.583483 1.766018 3.005035 21 22 23 21 H 0.000000 22 H 2.441921 0.000000 23 H 4.024227 2.299992 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.299785 0.235878 0.335990 2 6 0 1.326734 0.469172 -0.803007 3 6 0 1.528428 -0.845573 -0.624284 4 1 0 3.327673 0.386279 1.422691 5 1 0 0.575296 1.088784 -1.239247 6 1 0 0.983326 -1.733621 -0.860515 7 1 0 4.258525 0.309107 -0.192721 8 8 0 2.726321 -1.079143 0.067060 9 8 0 2.380690 1.209915 -0.241868 10 6 0 -1.396984 0.578598 1.427384 11 6 0 -1.336821 -0.866212 1.211180 12 6 0 -1.907768 -1.422333 0.131467 13 6 0 -2.654162 -0.636994 -0.901259 14 6 0 -2.448907 0.890901 -0.816215 15 6 0 -1.921915 1.377080 0.490203 16 1 0 -0.999124 0.958864 2.365837 17 1 0 -0.810327 -1.455519 1.959497 18 1 0 -1.878164 -2.496437 -0.042399 19 1 0 -2.369680 -1.005153 -1.906619 20 1 0 -1.750981 1.235244 -1.608971 21 1 0 -1.972821 2.456312 0.625920 22 1 0 -3.413131 1.395664 -1.036460 23 1 0 -3.737023 -0.868812 -0.797293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9952671 0.5926795 0.5574794 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 350.1770726375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.009537 0.002926 0.001051 Ang= 1.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.574151393585E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9984 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 0.000025567 -0.000002439 -0.000274186 2 6 0.001333945 0.004211460 0.000923632 3 6 -0.002548696 -0.003131402 0.000313445 4 1 -0.000087552 -0.000013160 -0.000100325 5 1 -0.000641607 0.000269163 -0.000215678 6 1 0.001551683 -0.001219792 0.000133970 7 1 -0.000002436 -0.000020138 0.000030977 8 8 0.000169104 0.000343661 -0.000250617 9 8 0.000547658 -0.000410024 -0.000184404 10 6 0.001117909 -0.003231118 0.001342426 11 6 -0.000084291 -0.001044800 0.000099485 12 6 0.001666108 -0.002711513 0.001829664 13 6 -0.000067630 0.001801101 -0.000502020 14 6 -0.003187227 -0.002973551 -0.004953287 15 6 0.001129619 0.007396143 0.003960231 16 1 -0.000175043 -0.000048560 -0.000156414 17 1 -0.000038093 -0.000081500 -0.000182793 18 1 -0.000025315 -0.000279295 0.000096678 19 1 -0.000310828 0.001587781 -0.001054800 20 1 -0.000428409 -0.001552928 -0.001395295 21 1 0.000046916 0.001015508 0.000492878 22 1 -0.000102335 -0.000094606 -0.000261706 23 1 0.000110953 0.000190009 0.000308139 ------------------------------------------------------------------- Cartesian Forces: Max 0.007396143 RMS 0.001697233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005888401 RMS 0.000784817 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00503 -0.00082 0.00440 0.00525 0.00570 Eigenvalues --- 0.00642 0.00823 0.00883 0.01040 0.01248 Eigenvalues --- 0.01345 0.01432 0.01516 0.01670 0.01747 Eigenvalues --- 0.02097 0.02303 0.02321 0.02691 0.02957 Eigenvalues --- 0.03032 0.03177 0.04015 0.04583 0.04683 Eigenvalues --- 0.04901 0.05452 0.05661 0.05715 0.05817 Eigenvalues --- 0.06570 0.07258 0.08354 0.08585 0.08899 Eigenvalues --- 0.10084 0.10168 0.11022 0.12995 0.19672 Eigenvalues --- 0.20769 0.21474 0.22630 0.22903 0.23608 Eigenvalues --- 0.24007 0.25007 0.25171 0.26282 0.26534 Eigenvalues --- 0.26745 0.27645 0.28423 0.29206 0.30228 Eigenvalues --- 0.31871 0.32482 0.33267 0.38766 0.42110 Eigenvalues --- 0.56800 0.58682 0.67361 Eigenvectors required to have negative eigenvalues: R14 R8 R11 D26 R12 1 -0.61654 -0.24268 -0.21105 -0.16100 -0.15145 R13 D36 A29 D37 D23 1 -0.14165 0.13022 -0.12749 0.12324 0.12264 RFO step: Lambda0=1.590359142D-04 Lambda=-1.37035434D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.03459506 RMS(Int)= 0.00233113 Iteration 2 RMS(Cart)= 0.00241669 RMS(Int)= 0.00062329 Iteration 3 RMS(Cart)= 0.00000489 RMS(Int)= 0.00062327 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07381 -0.00011 0.00000 -0.00009 -0.00009 2.07372 R2 2.07361 -0.00002 0.00000 0.00008 0.00008 2.07369 R3 2.75827 0.00012 0.00000 -0.00302 -0.00308 2.75519 R4 2.75628 0.00000 0.00000 -0.00031 -0.00030 2.75598 R5 2.53616 0.00332 0.00000 0.01198 0.01220 2.54836 R6 2.01669 0.00075 0.00000 0.00653 0.00591 2.02260 R7 2.65532 -0.00007 0.00000 -0.00363 -0.00357 2.65175 R8 6.82670 0.00016 0.00000 -0.05177 -0.05067 6.77604 R9 2.01907 -0.00017 0.00000 -0.00037 -0.00063 2.01844 R10 2.65065 -0.00006 0.00000 0.00349 0.00345 2.65409 R11 5.76604 0.00035 0.00000 -0.07732 -0.07893 5.68711 R12 4.45980 0.00026 0.00000 -0.22356 -0.22284 4.23696 R13 5.80590 -0.00029 0.00000 -0.06086 -0.06017 5.74573 R14 6.77873 0.00049 0.00000 -0.10206 -0.10318 6.67556 R15 2.76304 0.00145 0.00000 0.00162 0.00167 2.76470 R16 2.52929 0.00415 0.00000 0.00478 0.00472 2.53402 R17 2.05589 -0.00023 0.00000 -0.00022 -0.00022 2.05567 R18 2.53606 0.00002 0.00000 0.00077 0.00082 2.53688 R19 2.05664 -0.00008 0.00000 -0.00012 -0.00012 2.05652 R20 2.82853 0.00306 0.00000 0.01020 0.01041 2.83894 R21 2.05694 0.00026 0.00000 -0.00113 -0.00113 2.05581 R22 2.91767 -0.00079 0.00000 -0.00950 -0.00944 2.90823 R23 2.09344 0.00052 0.00000 0.00366 0.00349 2.09693 R24 2.10188 -0.00008 0.00000 0.00011 0.00011 2.10198 R25 2.81615 0.00589 0.00000 0.02083 0.02095 2.83709 R26 2.09933 0.00034 0.00000 0.00471 0.00590 2.10523 R27 2.09838 0.00006 0.00000 -0.00176 -0.00176 2.09662 R28 2.05777 0.00108 0.00000 -0.00091 -0.00091 2.05685 A1 2.03283 0.00003 0.00000 -0.00002 -0.00002 2.03282 A2 1.89221 -0.00013 0.00000 -0.00027 -0.00027 1.89194 A3 1.89316 -0.00016 0.00000 -0.00116 -0.00122 1.89194 A4 1.89086 -0.00013 0.00000 0.00125 0.00125 1.89211 A5 1.89137 -0.00007 0.00000 0.00005 0.00010 1.89147 A6 1.85572 0.00052 0.00000 0.00018 0.00018 1.85590 A7 2.38771 -0.00116 0.00000 -0.01322 -0.01334 2.37437 A8 1.92893 0.00000 0.00000 0.00144 0.00111 1.93004 A9 1.91100 -0.00014 0.00000 -0.01038 -0.01012 1.90087 A10 1.96635 0.00118 0.00000 0.01167 0.01209 1.97844 A11 1.98130 0.00011 0.00000 0.02086 0.02157 2.00287 A12 2.35762 0.00099 0.00000 0.02651 0.02592 2.38354 A13 1.93597 -0.00093 0.00000 -0.00722 -0.00699 1.92898 A14 1.98917 -0.00005 0.00000 -0.01876 -0.01857 1.97060 A15 2.48838 0.00027 0.00000 -0.03030 -0.03253 2.45585 A16 0.76152 0.00119 0.00000 0.02167 0.02194 0.78346 A17 1.90126 -0.00054 0.00000 -0.01771 -0.01784 1.88343 A18 1.95257 -0.00092 0.00000 0.00206 0.00198 1.95456 A19 0.63344 0.00051 0.00000 0.01675 0.01705 0.65048 A20 1.85076 0.00045 0.00000 0.00414 0.00407 1.85483 A21 1.85336 -0.00004 0.00000 0.00147 0.00163 1.85499 A22 2.09683 0.00059 0.00000 0.00781 0.00753 2.10436 A23 2.04642 -0.00027 0.00000 -0.00378 -0.00364 2.04279 A24 2.13993 -0.00033 0.00000 -0.00403 -0.00389 2.13604 A25 2.10707 0.00033 0.00000 0.00100 0.00085 2.10793 A26 2.04126 0.00001 0.00000 -0.00017 -0.00011 2.04115 A27 2.13485 -0.00034 0.00000 -0.00085 -0.00079 2.13406 A28 1.47205 0.00023 0.00000 0.04234 0.04285 1.51490 A29 1.87511 -0.00048 0.00000 -0.03045 -0.03092 1.84419 A30 1.39271 0.00013 0.00000 -0.00594 -0.00605 1.38666 A31 2.15295 -0.00017 0.00000 -0.01058 -0.01051 2.14245 A32 2.12451 0.00004 0.00000 0.00759 0.00755 2.13206 A33 2.00546 0.00014 0.00000 0.00280 0.00274 2.00820 A34 1.99866 0.00131 0.00000 0.00424 0.00348 2.00213 A35 1.90047 0.00008 0.00000 0.01934 0.01948 1.91995 A36 1.88771 -0.00033 0.00000 -0.01036 -0.00994 1.87777 A37 1.92274 -0.00100 0.00000 -0.02583 -0.02524 1.89750 A38 1.90766 -0.00049 0.00000 0.00583 0.00601 1.91367 A39 1.83960 0.00037 0.00000 0.00736 0.00690 1.84649 A40 2.00220 -0.00033 0.00000 -0.00533 -0.00591 1.99629 A41 1.92938 0.00005 0.00000 -0.00986 -0.00796 1.92142 A42 1.90020 0.00004 0.00000 0.00578 0.00550 1.90570 A43 1.87789 0.00014 0.00000 0.00683 0.00528 1.88318 A44 1.90991 0.00025 0.00000 0.00394 0.00463 1.91454 A45 1.83702 -0.00012 0.00000 -0.00099 -0.00118 1.83584 A46 1.31609 -0.00019 0.00000 0.02389 0.02369 1.33978 A47 1.49291 -0.00052 0.00000 -0.03516 -0.03582 1.45710 A48 1.91319 0.00018 0.00000 0.00246 0.00286 1.91605 A49 1.59032 -0.00005 0.00000 0.02554 0.02484 1.61517 A50 1.33019 -0.00074 0.00000 -0.02729 -0.02746 1.30273 A51 1.77475 0.00040 0.00000 -0.00876 -0.00817 1.76659 A52 2.16264 -0.00170 0.00000 -0.01340 -0.01323 2.14941 A53 2.12038 0.00089 0.00000 0.01027 0.01036 2.13074 A54 1.99991 0.00081 0.00000 0.00302 0.00273 2.00265 A55 1.61368 -0.00001 0.00000 -0.01010 -0.00997 1.60370 A56 2.08086 -0.00051 0.00000 0.05039 0.04896 2.12982 D1 2.02450 0.00003 0.00000 -0.00073 -0.00066 2.02383 D2 -2.03771 -0.00010 0.00000 -0.00009 -0.00003 -2.03774 D3 -0.00798 0.00002 0.00000 0.00067 0.00080 -0.00718 D4 -2.02352 -0.00002 0.00000 -0.00011 -0.00008 -2.02360 D5 2.03771 0.00010 0.00000 0.00066 0.00069 2.03840 D6 0.00833 0.00002 0.00000 -0.00091 -0.00090 0.00742 D7 -0.00985 -0.00023 0.00000 0.02693 0.02835 0.01849 D8 -3.11714 -0.00065 0.00000 0.00586 0.00696 -3.11018 D9 3.10788 0.00049 0.00000 0.02066 0.02122 3.12910 D10 0.00059 0.00006 0.00000 -0.00041 -0.00017 0.00042 D11 0.91283 0.00045 0.00000 0.00038 0.00009 0.91292 D12 -2.19446 0.00002 0.00000 -0.02068 -0.02130 -2.21576 D13 0.57471 0.00003 0.00000 -0.10125 -0.09993 0.47477 D14 -2.54267 -0.00068 0.00000 -0.09478 -0.09255 -2.63522 D15 -0.00569 -0.00005 0.00000 0.00083 0.00069 -0.00500 D16 3.11820 0.00045 0.00000 -0.00415 -0.00504 3.11316 D17 2.14922 -0.00015 0.00000 0.00364 0.00426 2.15348 D18 0.77376 -0.00069 0.00000 0.03279 0.03259 0.80636 D19 -1.43874 0.00088 0.00000 0.04068 0.04039 -1.39835 D20 2.84545 0.00018 0.00000 0.04980 0.04984 2.89528 D21 -1.39092 -0.00066 0.00000 0.02381 0.02334 -1.36758 D22 2.67976 0.00091 0.00000 0.03170 0.03114 2.71090 D23 0.68076 0.00022 0.00000 0.04081 0.04058 0.72135 D24 -0.87630 -0.00037 0.00000 -0.03257 -0.03214 -0.90844 D25 -0.20095 0.00001 0.00000 -0.01820 -0.01777 -0.21871 D26 2.23023 0.00005 0.00000 -0.01084 -0.01020 2.22002 D27 2.90558 0.00044 0.00000 0.00353 0.00417 2.90975 D28 0.00476 -0.00005 0.00000 -0.00019 -0.00041 0.00435 D29 -3.11033 -0.00041 0.00000 -0.01739 -0.01728 -3.12761 D30 2.48735 -0.00201 0.00000 -0.04971 -0.04979 2.43756 D31 0.31034 -0.00037 0.00000 -0.03249 -0.03252 0.27782 D32 -1.65754 -0.00105 0.00000 -0.03388 -0.03393 -1.69147 D33 0.66606 0.00064 0.00000 0.16164 0.16111 0.82716 D34 -0.47336 -0.00016 0.00000 0.03824 0.03948 -0.43389 D35 -0.72047 -0.00038 0.00000 0.03173 0.03146 -0.68902 D36 1.43031 -0.00053 0.00000 0.03109 0.03034 1.46065 D37 -2.87933 -0.00032 0.00000 0.03434 0.03395 -2.84539 D38 -2.49091 0.00041 0.00000 0.00362 0.00414 -2.48677 D39 -0.34013 0.00026 0.00000 0.00298 0.00303 -0.33710 D40 1.63341 0.00047 0.00000 0.00623 0.00663 1.64005 D41 -1.16988 -0.00036 0.00000 0.02880 0.02801 -1.14187 D42 0.44498 0.00011 0.00000 0.00122 0.00106 0.44604 D43 -0.10216 0.00019 0.00000 -0.00955 -0.00928 -0.11144 D44 3.03658 0.00008 0.00000 -0.01675 -0.01654 3.02004 D45 3.04269 0.00016 0.00000 -0.01097 -0.01065 3.03205 D46 -0.10175 0.00006 0.00000 -0.01817 -0.01791 -0.11966 D47 -1.31498 -0.00009 0.00000 0.01478 0.01548 -1.29950 D48 -1.31274 0.00051 0.00000 0.00725 0.00783 -1.30491 D49 -0.01955 -0.00013 0.00000 -0.00596 -0.00636 -0.02591 D50 -3.13573 -0.00009 0.00000 -0.00048 -0.00058 -3.13631 D51 1.82317 -0.00006 0.00000 0.01628 0.01692 1.84009 D52 1.82541 0.00054 0.00000 0.00875 0.00927 1.83468 D53 3.11860 -0.00010 0.00000 -0.00446 -0.00492 3.11368 D54 0.00242 -0.00006 0.00000 0.00102 0.00087 0.00328 D55 1.85147 -0.00027 0.00000 -0.02237 -0.02251 1.82896 D56 -0.01906 0.00017 0.00000 -0.01261 -0.01235 -0.03142 D57 -3.13487 0.00003 0.00000 -0.00327 -0.00310 -3.13797 D58 -1.28712 -0.00016 0.00000 -0.01477 -0.01486 -1.30198 D59 3.12553 0.00028 0.00000 -0.00501 -0.00470 3.12083 D60 0.00973 0.00014 0.00000 0.00433 0.00455 0.01428 D61 -1.41887 0.00012 0.00000 0.01966 0.01927 -1.39960 D62 0.74207 -0.00019 0.00000 0.00384 0.00376 0.74583 D63 2.73271 0.00011 0.00000 0.01699 0.01660 2.74931 D64 0.23504 0.00001 0.00000 0.04789 0.04779 0.28283 D65 2.39598 -0.00029 0.00000 0.03207 0.03228 2.42826 D66 -1.89657 0.00001 0.00000 0.04523 0.04512 -1.85145 D67 -2.93073 0.00015 0.00000 0.03922 0.03922 -2.89151 D68 -0.76979 -0.00016 0.00000 0.02340 0.02371 -0.74608 D69 1.22084 0.00014 0.00000 0.03655 0.03655 1.25740 D70 -0.32390 0.00002 0.00000 -0.05880 -0.05899 -0.38289 D71 1.80304 0.00000 0.00000 -0.06131 -0.06240 1.74064 D72 -2.47033 -0.00010 0.00000 -0.06465 -0.06510 -2.53543 D73 -2.47288 -0.00027 0.00000 -0.06725 -0.06745 -2.54033 D74 -0.34595 -0.00029 0.00000 -0.06976 -0.07086 -0.41681 D75 1.66386 -0.00039 0.00000 -0.07309 -0.07355 1.59031 D76 1.79681 0.00013 0.00000 -0.06495 -0.06498 1.73183 D77 -2.35944 0.00011 0.00000 -0.06746 -0.06839 -2.42783 D78 -0.34963 0.00001 0.00000 -0.07079 -0.07109 -0.42071 D79 -0.58565 0.00012 0.00000 -0.01187 -0.01197 -0.59762 D80 1.61972 0.00115 0.00000 -0.01074 -0.01158 1.60813 D81 -2.60747 0.00027 0.00000 -0.01279 -0.01342 -2.62089 D82 1.44198 -0.00014 0.00000 0.04827 0.04803 1.49001 D83 1.66584 -0.00009 0.00000 0.05727 0.05678 1.72262 D84 0.23622 -0.00009 0.00000 0.04015 0.04040 0.27662 D85 -2.92920 -0.00012 0.00000 0.03512 0.03513 -2.89407 D86 -0.71273 -0.00007 0.00000 0.05950 0.05836 -0.65437 D87 -0.48887 -0.00002 0.00000 0.06850 0.06711 -0.42175 D88 -1.91848 -0.00002 0.00000 0.05138 0.05073 -1.86775 D89 1.19928 -0.00005 0.00000 0.04636 0.04546 1.24474 D90 -2.70000 -0.00014 0.00000 0.05510 0.05459 -2.64541 D91 -2.47614 -0.00009 0.00000 0.06409 0.06334 -2.41280 D92 2.37743 -0.00008 0.00000 0.04698 0.04696 2.42439 D93 -0.78799 -0.00011 0.00000 0.04195 0.04168 -0.74630 D94 -1.45664 -0.00009 0.00000 -0.05616 -0.05775 -1.51439 D95 0.74190 -0.00038 0.00000 -0.06467 -0.06679 0.67511 D96 2.77745 -0.00009 0.00000 -0.05747 -0.05959 2.71786 Item Value Threshold Converged? Maximum Force 0.005888 0.000450 NO RMS Force 0.000785 0.000300 NO Maximum Displacement 0.171038 0.001800 NO RMS Displacement 0.035451 0.001200 NO Predicted change in Energy=-6.399470D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.398247 0.116878 -0.076333 2 6 0 1.310168 0.498615 -0.935328 3 6 0 1.471664 -0.838359 -0.864851 4 1 0 3.568801 0.195052 1.004876 5 1 0 0.527216 1.165541 -1.231584 6 1 0 0.886722 -1.703231 -1.090022 7 1 0 4.285319 0.190758 -0.718066 8 8 0 2.738455 -1.154699 -0.347409 9 8 0 2.457577 1.159317 -0.470543 10 6 0 -1.134922 0.547179 1.608853 11 6 0 -1.117940 -0.891116 1.341575 12 6 0 -1.798464 -1.405204 0.304849 13 6 0 -2.640613 -0.564174 -0.611864 14 6 0 -2.367265 0.948108 -0.529977 15 6 0 -1.724734 1.393204 0.751827 16 1 0 -0.650762 0.886281 2.522056 17 1 0 -0.525315 -1.510403 2.012096 18 1 0 -1.804188 -2.471119 0.087373 19 1 0 -2.504010 -0.894377 -1.662399 20 1 0 -1.708390 1.263953 -1.370932 21 1 0 -1.747634 2.467731 0.923776 22 1 0 -3.317936 1.499311 -0.682783 23 1 0 -3.706976 -0.765217 -0.367503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289906 0.000000 3 C 2.290406 1.348535 0.000000 4 H 1.097366 2.992986 2.993626 0.000000 5 H 3.267586 1.070314 2.245460 3.898056 0.000000 6 H 3.263145 2.247523 1.068112 3.896873 2.894674 7 H 1.097350 2.998916 2.999546 1.865997 3.916279 8 O 1.457983 2.262543 1.404485 2.083261 3.324885 9 O 1.458403 1.403246 2.262347 2.083623 2.074974 10 C 4.855371 3.528978 3.851392 4.755396 3.348605 11 C 4.839676 3.607125 3.402521 4.822724 3.682055 12 C 5.428428 3.850475 3.518984 5.644323 3.791852 13 C 6.100693 4.104001 4.129165 6.461199 3.662118 14 C 5.842762 3.726912 4.247468 6.177358 2.986227 15 C 5.344136 3.585723 4.220247 5.433333 3.009490 16 H 4.872174 3.993625 4.353185 4.536997 3.944038 17 H 4.733277 4.011541 3.566005 4.548060 4.334739 18 H 5.812905 4.423173 3.782043 6.067890 4.516679 19 H 6.194746 4.125169 4.055269 6.721625 3.690148 20 H 5.391614 3.144389 3.845592 5.885214 2.242105 21 H 5.745156 4.084586 4.949071 5.782398 3.393556 22 H 6.883750 4.741785 5.332741 7.209468 3.898433 23 H 7.165686 5.204943 5.202982 7.466088 4.733164 6 7 8 9 10 6 H 0.000000 7 H 3.908453 0.000000 8 O 2.069124 2.083370 0.000000 9 O 3.323480 2.083270 2.334251 0.000000 10 C 4.054049 5.909366 4.661159 4.195790 0.000000 11 C 3.254361 5.882838 4.218285 4.502485 1.463017 12 C 3.040511 6.372273 4.590406 5.029104 2.439776 13 C 3.737403 6.967764 5.417844 5.383487 2.904099 14 C 4.234582 6.698196 5.524809 4.829829 2.500801 15 C 4.449721 6.302951 5.255491 4.363555 1.340944 16 H 4.702822 5.945338 4.887354 4.323421 1.087815 17 H 3.413820 5.787049 4.043017 4.710472 2.183546 18 H 3.035937 6.694507 4.749485 5.626187 3.445713 19 H 3.532552 6.940048 5.411138 5.500503 3.827998 20 H 3.951923 6.123930 5.164485 4.263441 3.117971 21 H 5.328428 6.654079 5.904482 4.619510 2.129147 22 H 5.301063 7.715118 6.620886 5.789404 3.305102 23 H 4.743835 8.056895 6.457220 6.458805 3.499117 11 12 13 14 15 11 C 0.000000 12 C 1.342460 0.000000 13 C 2.498269 1.502301 0.000000 14 C 2.906247 2.560966 1.538968 0.000000 15 C 2.436005 2.834839 2.555350 1.501325 0.000000 16 H 2.184246 3.388824 3.985571 3.502158 2.131689 17 H 1.088265 2.132291 3.500715 3.987380 3.384940 18 H 2.130814 1.087890 2.196583 3.519843 3.921837 19 H 3.308332 2.151465 1.109648 2.166987 3.415960 20 H 3.514349 3.152896 2.187984 1.114037 2.126753 21 H 3.442808 3.922407 3.513979 2.192395 1.088439 22 H 3.827813 3.423510 2.172963 1.109482 2.146545 23 H 3.104820 2.122277 1.112322 2.180987 3.137030 16 17 18 19 20 16 H 0.000000 17 H 2.453547 0.000000 18 H 4.304673 2.502609 0.000000 19 H 4.910696 4.218606 2.457146 0.000000 20 H 4.051736 4.532284 4.010810 2.318697 0.000000 21 H 2.501722 4.301635 5.009492 4.308617 2.591584 22 H 4.214335 4.911160 4.318436 2.711433 1.766234 23 H 4.518566 4.042371 2.595692 1.772164 3.019726 21 22 23 21 H 0.000000 22 H 2.446368 0.000000 23 H 3.994793 2.319233 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.288612 0.207491 0.342089 2 6 0 1.316534 0.501251 -0.784092 3 6 0 1.494658 -0.827258 -0.636166 4 1 0 3.321622 0.333819 1.431659 5 1 0 0.563404 1.135639 -1.203518 6 1 0 0.959688 -1.715035 -0.894084 7 1 0 4.247030 0.277561 -0.187724 8 8 0 2.693225 -1.090278 0.047087 9 8 0 2.383723 1.209007 -0.210253 10 6 0 -1.426785 0.591541 1.433955 11 6 0 -1.347944 -0.855543 1.233584 12 6 0 -1.883689 -1.428331 0.144047 13 6 0 -2.621766 -0.646749 -0.905372 14 6 0 -2.390988 0.874021 -0.856138 15 6 0 -1.922070 1.386899 0.474670 16 1 0 -1.066963 0.979574 2.384376 17 1 0 -0.831173 -1.431933 1.998464 18 1 0 -1.841009 -2.502011 -0.025940 19 1 0 -2.348859 -1.015830 -1.915629 20 1 0 -1.638970 1.171930 -1.622166 21 1 0 -1.987649 2.466609 0.595611 22 1 0 -3.326049 1.394422 -1.149043 23 1 0 -3.706029 -0.864505 -0.786135 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9786261 0.5996059 0.5644669 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 350.5839018782 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000981 0.002493 0.000870 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.576859330062E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9984 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 -0.000060369 -0.000049420 -0.000095936 2 6 -0.000311374 -0.004436500 0.000702740 3 6 0.000009988 0.004214125 0.000183303 4 1 0.000027641 0.000020890 0.000018201 5 1 0.001240008 -0.000171023 0.000412712 6 1 0.000032001 0.000264024 0.000098780 7 1 -0.000021526 0.000004865 0.000004172 8 8 -0.000169086 0.000180846 -0.000467092 9 8 -0.000286398 -0.000016414 -0.000507573 10 6 -0.000535387 -0.000761092 -0.000256647 11 6 -0.000128897 -0.000698449 -0.001201937 12 6 0.000013620 0.000524994 -0.000381084 13 6 0.000772886 -0.001289808 -0.000521278 14 6 0.001034718 0.001356824 0.000501425 15 6 -0.000393545 0.002290224 -0.000838086 16 1 -0.000145877 0.000053104 0.000002454 17 1 -0.000125392 -0.000015728 -0.000036284 18 1 0.000046786 0.000073148 0.000152779 19 1 -0.000345786 -0.000826090 0.000781384 20 1 -0.000787730 -0.001084598 0.000752334 21 1 0.000063988 0.000075145 0.000487137 22 1 0.000061370 -0.000070776 0.000283743 23 1 0.000008361 0.000361709 -0.000075248 ------------------------------------------------------------------- Cartesian Forces: Max 0.004436500 RMS 0.000932045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003484911 RMS 0.000395361 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00477 -0.00099 0.00469 0.00527 0.00571 Eigenvalues --- 0.00638 0.00818 0.00886 0.01035 0.01259 Eigenvalues --- 0.01369 0.01438 0.01520 0.01673 0.01751 Eigenvalues --- 0.02095 0.02301 0.02320 0.02694 0.02956 Eigenvalues --- 0.03051 0.03185 0.04027 0.04616 0.04693 Eigenvalues --- 0.04896 0.05450 0.05668 0.05728 0.05888 Eigenvalues --- 0.06574 0.07258 0.08291 0.08584 0.08900 Eigenvalues --- 0.10087 0.10194 0.11021 0.12993 0.19654 Eigenvalues --- 0.20767 0.21412 0.22647 0.22888 0.23615 Eigenvalues --- 0.24007 0.25029 0.25186 0.26284 0.26526 Eigenvalues --- 0.26744 0.27651 0.28426 0.29199 0.30303 Eigenvalues --- 0.31890 0.32478 0.33282 0.38796 0.42121 Eigenvalues --- 0.56925 0.58738 0.67479 Eigenvectors required to have negative eigenvalues: R14 R8 R11 D26 D74 1 -0.60353 -0.23533 -0.20133 -0.15560 0.13497 D75 D73 D77 R13 D71 1 0.13042 0.12829 0.12766 -0.12721 0.12619 RFO step: Lambda0=1.452479248D-04 Lambda=-1.08857171D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.689 Iteration 1 RMS(Cart)= 0.03692337 RMS(Int)= 0.00164368 Iteration 2 RMS(Cart)= 0.00191596 RMS(Int)= 0.00069952 Iteration 3 RMS(Cart)= 0.00000390 RMS(Int)= 0.00069951 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07372 0.00002 0.00000 0.00003 0.00003 2.07375 R2 2.07369 -0.00002 0.00000 -0.00008 -0.00008 2.07361 R3 2.75519 -0.00054 0.00000 0.00228 0.00217 2.75736 R4 2.75598 -0.00047 0.00000 0.00044 0.00042 2.75640 R5 2.54836 -0.00348 0.00000 -0.00553 -0.00524 2.54312 R6 2.02260 -0.00070 0.00000 -0.00346 -0.00440 2.01820 R7 2.65175 -0.00019 0.00000 0.00245 0.00255 2.65430 R8 6.77604 0.00026 0.00000 -0.05188 -0.05090 6.72514 R9 2.01844 0.00008 0.00000 -0.00006 0.00006 2.01850 R10 2.65409 -0.00024 0.00000 -0.00400 -0.00403 2.65006 R11 5.68711 -0.00003 0.00000 -0.09045 -0.09225 5.59486 R12 4.23696 0.00042 0.00000 -0.17543 -0.17491 4.06206 R13 5.74573 -0.00014 0.00000 -0.06096 -0.06075 5.68498 R14 6.67556 -0.00032 0.00000 -0.15925 -0.15950 6.51606 R15 2.76470 0.00039 0.00000 -0.00096 -0.00097 2.76373 R16 2.53402 0.00005 0.00000 -0.00025 -0.00020 2.53381 R17 2.05567 -0.00005 0.00000 0.00002 0.00002 2.05570 R18 2.53688 -0.00106 0.00000 -0.00360 -0.00371 2.53317 R19 2.05652 -0.00008 0.00000 -0.00014 -0.00014 2.05638 R20 2.83894 -0.00097 0.00000 -0.00878 -0.00882 2.83012 R21 2.05581 -0.00010 0.00000 -0.00002 -0.00002 2.05579 R22 2.90823 0.00108 0.00000 0.00487 0.00481 2.91304 R23 2.09693 -0.00056 0.00000 -0.00477 -0.00514 2.09179 R24 2.10198 -0.00009 0.00000 0.00062 0.00062 2.10260 R25 2.83709 -0.00075 0.00000 -0.00455 -0.00417 2.83292 R26 2.10523 -0.00095 0.00000 -0.00110 0.00038 2.10561 R27 2.09662 -0.00013 0.00000 0.00016 0.00016 2.09678 R28 2.05685 0.00015 0.00000 -0.00091 -0.00091 2.05595 A1 2.03282 -0.00002 0.00000 0.00015 0.00015 2.03297 A2 1.89194 0.00023 0.00000 -0.00020 -0.00018 1.89176 A3 1.89194 0.00019 0.00000 0.00025 0.00019 1.89212 A4 1.89211 0.00011 0.00000 -0.00091 -0.00091 1.89119 A5 1.89147 0.00011 0.00000 0.00029 0.00037 1.89184 A6 1.85590 -0.00070 0.00000 0.00046 0.00042 1.85632 A7 2.37437 0.00031 0.00000 0.00551 0.00557 2.37993 A8 1.93004 0.00010 0.00000 -0.00263 -0.00306 1.92698 A9 1.90087 0.00051 0.00000 0.00208 0.00214 1.90301 A10 1.97844 -0.00041 0.00000 -0.00299 -0.00267 1.97576 A11 2.00287 -0.00016 0.00000 0.02252 0.02386 2.02674 A12 2.38354 0.00010 0.00000 -0.02234 -0.02279 2.36075 A13 1.92898 0.00057 0.00000 0.00625 0.00650 1.93549 A14 1.97060 -0.00067 0.00000 0.01591 0.01597 1.98657 A15 2.45585 0.00000 0.00000 -0.04633 -0.04959 2.40626 A16 0.78346 -0.00032 0.00000 0.01543 0.01602 0.79949 A17 1.88343 0.00014 0.00000 0.02960 0.02933 1.91276 A18 1.95456 0.00016 0.00000 0.07275 0.07289 2.02745 A19 0.65048 -0.00020 0.00000 0.01158 0.01153 0.66201 A20 1.85483 -0.00010 0.00000 -0.00348 -0.00353 1.85130 A21 1.85499 0.00013 0.00000 -0.00059 -0.00033 1.85466 A22 2.10436 0.00008 0.00000 -0.00112 -0.00135 2.10301 A23 2.04279 0.00005 0.00000 0.00044 0.00055 2.04334 A24 2.13604 -0.00013 0.00000 0.00069 0.00080 2.13684 A25 2.10793 0.00037 0.00000 -0.00228 -0.00255 2.10537 A26 2.04115 -0.00012 0.00000 0.00032 0.00044 2.04159 A27 2.13406 -0.00025 0.00000 0.00204 0.00216 2.13622 A28 1.51490 -0.00022 0.00000 0.02259 0.02325 1.53816 A29 1.84419 0.00005 0.00000 -0.04187 -0.04257 1.80162 A30 1.38666 0.00020 0.00000 0.01417 0.01425 1.40091 A31 2.14245 0.00006 0.00000 0.00465 0.00470 2.14715 A32 2.13206 -0.00017 0.00000 -0.00302 -0.00316 2.12890 A33 2.00820 0.00011 0.00000 -0.00157 -0.00148 2.00672 A34 2.00213 -0.00038 0.00000 -0.01342 -0.01366 1.98847 A35 1.91995 -0.00006 0.00000 -0.00832 -0.00850 1.91145 A36 1.87777 0.00023 0.00000 0.00837 0.00843 1.88620 A37 1.89750 0.00039 0.00000 0.02523 0.02554 1.92304 A38 1.91367 0.00002 0.00000 -0.00472 -0.00458 1.90909 A39 1.84649 -0.00019 0.00000 -0.00721 -0.00721 1.83928 A40 1.99629 0.00058 0.00000 0.00047 -0.00044 1.99585 A41 1.92142 -0.00050 0.00000 0.00144 0.00293 1.92435 A42 1.90570 0.00002 0.00000 -0.00383 -0.00388 1.90182 A43 1.88318 0.00000 0.00000 0.00038 -0.00062 1.88256 A44 1.91454 -0.00037 0.00000 -0.00059 0.00015 1.91469 A45 1.83584 0.00024 0.00000 0.00238 0.00214 1.83798 A46 1.33978 -0.00029 0.00000 0.01902 0.01945 1.35923 A47 1.45710 -0.00014 0.00000 -0.02721 -0.02857 1.42853 A48 1.91605 0.00021 0.00000 0.00149 0.00196 1.91801 A49 1.61517 -0.00045 0.00000 0.01731 0.01666 1.63182 A50 1.30273 0.00004 0.00000 -0.01157 -0.01197 1.29076 A51 1.76659 0.00030 0.00000 -0.01236 -0.01157 1.75501 A52 2.14941 -0.00073 0.00000 -0.00731 -0.00733 2.14208 A53 2.13074 0.00038 0.00000 0.00171 0.00176 2.13250 A54 2.00265 0.00035 0.00000 0.00549 0.00545 2.00810 A55 1.60370 -0.00007 0.00000 -0.00057 -0.00151 1.60219 A56 2.12982 0.00018 0.00000 0.04118 0.03911 2.16893 D1 2.02383 -0.00010 0.00000 0.00163 0.00170 2.02553 D2 -2.03774 0.00010 0.00000 0.00107 0.00115 -2.03659 D3 -0.00718 -0.00007 0.00000 0.00120 0.00135 -0.00583 D4 -2.02360 0.00011 0.00000 -0.00050 -0.00046 -2.02406 D5 2.03840 -0.00007 0.00000 -0.00106 -0.00102 2.03738 D6 0.00742 0.00010 0.00000 -0.00038 -0.00036 0.00706 D7 0.01849 0.00000 0.00000 -0.01282 -0.01064 0.00785 D8 -3.11018 -0.00014 0.00000 0.00687 0.00877 -3.10141 D9 3.12910 0.00018 0.00000 -0.01824 -0.01767 3.11143 D10 0.00042 0.00005 0.00000 0.00145 0.00175 0.00217 D11 0.91292 -0.00005 0.00000 -0.04678 -0.04783 0.86509 D12 -2.21576 -0.00018 0.00000 -0.02710 -0.02841 -2.24418 D13 0.47477 0.00012 0.00000 -0.11127 -0.10959 0.36518 D14 -2.63522 -0.00008 0.00000 -0.10575 -0.10243 -2.73765 D15 -0.00500 -0.00010 0.00000 -0.00063 -0.00082 -0.00582 D16 3.11316 0.00006 0.00000 -0.00456 -0.00593 3.10723 D17 2.15348 0.00054 0.00000 0.01711 0.01804 2.17151 D18 0.80636 -0.00038 0.00000 0.04431 0.04455 0.85091 D19 -1.39835 0.00026 0.00000 0.04792 0.04809 -1.35026 D20 2.89528 -0.00007 0.00000 0.05136 0.05190 2.94719 D21 -1.36758 -0.00080 0.00000 0.02962 0.02893 -1.33865 D22 2.71090 -0.00016 0.00000 0.03323 0.03247 2.74336 D23 0.72135 -0.00049 0.00000 0.03667 0.03628 0.75763 D24 -0.90844 0.00013 0.00000 -0.00852 -0.00781 -0.91625 D25 -0.21871 -0.00005 0.00000 0.01250 0.01310 -0.20561 D26 2.22002 0.00028 0.00000 -0.02859 -0.02770 2.19233 D27 2.90975 0.00009 0.00000 -0.00757 -0.00679 2.90296 D28 0.00435 0.00002 0.00000 -0.00164 -0.00192 0.00243 D29 -3.12761 -0.00008 0.00000 0.01334 0.01332 -3.11429 D30 2.43756 -0.00062 0.00000 -0.04345 -0.04346 2.39410 D31 0.27782 0.00001 0.00000 -0.03212 -0.03223 0.24560 D32 -1.69147 -0.00029 0.00000 -0.03934 -0.03942 -1.73090 D33 0.82716 0.00034 0.00000 0.18567 0.18480 1.01196 D34 -0.43389 -0.00017 0.00000 0.04222 0.04364 -0.39025 D35 -0.68902 -0.00010 0.00000 0.05641 0.05664 -0.63238 D36 1.46065 -0.00010 0.00000 0.06314 0.06305 1.52370 D37 -2.84539 0.00006 0.00000 0.06813 0.06796 -2.77742 D38 -2.48677 -0.00018 0.00000 -0.02635 -0.02602 -2.51279 D39 -0.33710 -0.00018 0.00000 -0.01962 -0.01960 -0.35670 D40 1.64005 -0.00002 0.00000 -0.01463 -0.01469 1.62536 D41 -1.14187 0.00026 0.00000 0.07251 0.07181 -1.07006 D42 0.44604 0.00020 0.00000 0.03199 0.03210 0.47814 D43 -0.11144 -0.00017 0.00000 -0.02652 -0.02630 -0.13774 D44 3.02004 -0.00014 0.00000 -0.01838 -0.01840 3.00164 D45 3.03205 0.00000 0.00000 -0.02799 -0.02755 3.00449 D46 -0.11966 0.00003 0.00000 -0.01985 -0.01966 -0.13931 D47 -1.29950 0.00024 0.00000 0.01043 0.01146 -1.28804 D48 -1.30491 0.00032 0.00000 -0.00537 -0.00468 -1.30959 D49 -0.02591 0.00018 0.00000 -0.00664 -0.00700 -0.03292 D50 -3.13631 0.00019 0.00000 -0.00235 -0.00222 -3.13853 D51 1.84009 0.00007 0.00000 0.01198 0.01279 1.85288 D52 1.83468 0.00015 0.00000 -0.00382 -0.00335 1.83133 D53 3.11368 0.00000 0.00000 -0.00509 -0.00568 3.10800 D54 0.00328 0.00001 0.00000 -0.00080 -0.00090 0.00238 D55 1.82896 -0.00012 0.00000 -0.02166 -0.02204 1.80692 D56 -0.03142 -0.00004 0.00000 0.01303 0.01302 -0.01840 D57 -3.13797 0.00001 0.00000 0.01105 0.01088 -3.12709 D58 -1.30198 -0.00015 0.00000 -0.03022 -0.03036 -1.33234 D59 3.12083 -0.00007 0.00000 0.00446 0.00470 3.12553 D60 0.01428 -0.00002 0.00000 0.00249 0.00256 0.01684 D61 -1.39960 0.00021 0.00000 0.02603 0.02574 -1.37386 D62 0.74583 0.00040 0.00000 0.04305 0.04281 0.78864 D63 2.74931 0.00028 0.00000 0.03480 0.03446 2.78377 D64 0.28283 -0.00001 0.00000 0.02729 0.02711 0.30994 D65 2.42826 0.00018 0.00000 0.04431 0.04419 2.47245 D66 -1.85145 0.00006 0.00000 0.03606 0.03584 -1.81561 D67 -2.89151 -0.00006 0.00000 0.02910 0.02907 -2.86244 D68 -0.74608 0.00013 0.00000 0.04612 0.04615 -0.69993 D69 1.25740 0.00000 0.00000 0.03787 0.03780 1.29519 D70 -0.38289 -0.00011 0.00000 -0.05528 -0.05528 -0.43816 D71 1.74064 -0.00008 0.00000 -0.05336 -0.05417 1.68647 D72 -2.53543 -0.00006 0.00000 -0.05188 -0.05218 -2.58761 D73 -2.54033 -0.00007 0.00000 -0.05443 -0.05406 -2.59440 D74 -0.41681 -0.00004 0.00000 -0.05251 -0.05296 -0.46977 D75 1.59031 -0.00002 0.00000 -0.05103 -0.05097 1.53934 D76 1.73183 -0.00007 0.00000 -0.05726 -0.05714 1.67469 D77 -2.42783 -0.00004 0.00000 -0.05534 -0.05603 -2.48387 D78 -0.42071 -0.00002 0.00000 -0.05386 -0.05404 -0.47476 D79 -0.59762 -0.00030 0.00000 -0.04871 -0.04939 -0.64701 D80 1.60813 -0.00055 0.00000 -0.05374 -0.05475 1.55339 D81 -2.62089 -0.00044 0.00000 -0.05053 -0.05125 -2.67214 D82 1.49001 -0.00029 0.00000 0.05444 0.05445 1.54446 D83 1.72262 -0.00037 0.00000 0.06432 0.06364 1.78626 D84 0.27662 -0.00010 0.00000 0.04814 0.04848 0.32510 D85 -2.89407 -0.00010 0.00000 0.04409 0.04397 -2.85010 D86 -0.65437 -0.00004 0.00000 0.05199 0.05143 -0.60293 D87 -0.42175 -0.00012 0.00000 0.06187 0.06062 -0.36114 D88 -1.86775 0.00015 0.00000 0.04568 0.04545 -1.82230 D89 1.24474 0.00015 0.00000 0.04164 0.04095 1.28569 D90 -2.64541 -0.00013 0.00000 0.04928 0.04916 -2.59625 D91 -2.41280 -0.00021 0.00000 0.05916 0.05834 -2.35445 D92 2.42439 0.00006 0.00000 0.04297 0.04318 2.46757 D93 -0.74630 0.00006 0.00000 0.03893 0.03868 -0.70763 D94 -1.51439 -0.00016 0.00000 -0.07369 -0.07446 -1.58885 D95 0.67511 0.00024 0.00000 -0.07190 -0.07350 0.60161 D96 2.71786 -0.00007 0.00000 -0.07121 -0.07254 2.64532 Item Value Threshold Converged? Maximum Force 0.003485 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.172025 0.001800 NO RMS Displacement 0.037455 0.001200 NO Predicted change in Energy=-3.083564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.394328 0.098464 -0.093784 2 6 0 1.299505 0.537500 -0.910497 3 6 0 1.448811 -0.799821 -0.891693 4 1 0 3.580201 0.133848 0.987160 5 1 0 0.522659 1.224969 -1.164445 6 1 0 0.829978 -1.635844 -1.134686 7 1 0 4.273664 0.184415 -0.744522 8 8 0 2.714435 -1.154969 -0.403168 9 8 0 2.462170 1.166852 -0.436143 10 6 0 -1.158138 0.552116 1.622997 11 6 0 -1.120895 -0.885768 1.358400 12 6 0 -1.792303 -1.407063 0.321869 13 6 0 -2.629087 -0.581999 -0.606555 14 6 0 -2.322290 0.927622 -0.550176 15 6 0 -1.731681 1.390378 0.747664 16 1 0 -0.703900 0.897022 2.549321 17 1 0 -0.527488 -1.497032 2.035439 18 1 0 -1.790650 -2.474628 0.112636 19 1 0 -2.512487 -0.957010 -1.641477 20 1 0 -1.617358 1.208760 -1.365997 21 1 0 -1.772354 2.464565 0.915363 22 1 0 -3.253673 1.492978 -0.760031 23 1 0 -3.698429 -0.751325 -0.349988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290864 0.000000 3 C 2.286615 1.345761 0.000000 4 H 1.097379 2.994264 2.990761 0.000000 5 H 3.265243 1.067985 2.243195 3.894678 0.000000 6 H 3.266066 2.234757 1.068145 3.898431 2.877426 7 H 1.097305 2.999640 2.995025 1.866057 3.915243 8 O 1.459132 2.263595 1.402352 2.084133 3.323783 9 O 1.458623 1.404594 2.258810 2.083958 2.072560 10 C 4.886521 3.529705 3.866210 4.799073 3.323800 11 C 4.844047 3.609976 3.416679 4.824701 3.677123 12 C 5.416689 3.854780 3.513730 5.628572 3.807331 13 C 6.083379 4.096279 4.093654 6.450398 3.675579 14 C 5.794439 3.660523 4.161958 6.150844 2.925658 15 C 5.352855 3.558791 4.195235 5.463728 2.960671 16 H 4.941576 4.014128 4.399320 4.623451 3.924800 17 H 4.739181 4.019423 3.599994 4.542220 4.330283 18 H 5.792012 4.434949 3.782560 6.034482 4.546356 19 H 6.196761 4.159228 4.034696 6.724623 3.768382 20 H 5.288505 3.027567 3.696046 5.805808 2.149549 21 H 5.771605 4.060008 4.929257 5.838429 3.336059 22 H 6.825282 4.654783 5.233318 7.183436 3.807370 23 H 7.148076 5.191781 5.175894 7.453184 4.731455 6 7 8 9 10 6 H 0.000000 7 H 3.914657 0.000000 8 O 2.077868 2.083667 0.000000 9 O 3.317697 2.083696 2.335718 0.000000 10 C 4.042844 5.936735 4.692154 4.210058 0.000000 11 C 3.253306 5.888025 4.229108 4.502442 1.462501 12 C 3.008364 6.361285 4.571643 5.029926 2.435874 13 C 3.654401 6.946539 5.378001 5.385947 2.901863 14 C 4.104851 6.640537 5.452284 4.791794 2.493780 15 C 4.389004 6.304374 5.250825 4.363456 1.340837 16 H 4.726531 6.011102 4.961136 4.360022 1.087827 17 H 3.451329 5.797112 4.071102 4.705640 2.183308 18 H 3.021103 6.676910 4.722641 5.625656 3.441285 19 H 3.448149 6.939685 5.375250 5.541735 3.842982 20 H 3.759618 6.011627 5.027792 4.184368 3.094536 21 H 5.271450 6.671480 5.913615 4.630532 2.129665 22 H 5.158110 7.640247 6.538906 5.734293 3.309881 23 H 4.680235 8.036513 6.425775 6.452891 3.470548 11 12 13 14 15 11 C 0.000000 12 C 1.340498 0.000000 13 C 2.495590 1.497634 0.000000 14 C 2.893855 2.547960 1.541512 0.000000 15 C 2.434522 2.830310 2.555292 1.499117 0.000000 16 H 2.184152 3.384520 3.981633 3.496713 2.132065 17 H 1.088190 2.131707 3.497733 3.973118 3.383132 18 H 2.127199 1.087877 2.191406 3.506746 3.917271 19 H 3.307698 2.139144 1.106929 2.186081 3.439169 20 H 3.472155 3.118016 2.192525 1.114240 2.124528 21 H 3.441717 3.916904 3.511663 2.193725 1.087960 22 H 3.833396 3.422915 2.172370 1.109568 2.144792 23 H 3.095214 2.124782 1.112650 2.180068 3.108026 16 17 18 19 20 16 H 0.000000 17 H 2.454932 0.000000 18 H 4.299591 2.499688 0.000000 19 H 4.926582 4.213260 2.429224 0.000000 20 H 4.032530 4.480947 3.972875 2.359598 0.000000 21 H 2.503718 4.300990 5.004032 4.335021 2.608769 22 H 4.219990 4.918018 4.317857 2.707165 1.767908 23 H 4.482214 4.037476 2.612168 1.765420 3.033984 21 22 23 21 H 0.000000 22 H 2.438285 0.000000 23 H 3.956365 2.324401 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.287837 0.179790 0.344298 2 6 0 1.311291 0.516755 -0.763754 3 6 0 1.477515 -0.812822 -0.638588 4 1 0 3.330166 0.287244 1.435583 5 1 0 0.563796 1.168256 -1.160477 6 1 0 0.908780 -1.676935 -0.904643 7 1 0 4.243295 0.245733 -0.191268 8 8 0 2.673711 -1.106408 0.031869 9 8 0 2.392056 1.202114 -0.184863 10 6 0 -1.456529 0.631497 1.423672 11 6 0 -1.362770 -0.818842 1.260475 12 6 0 -1.884701 -1.419902 0.181934 13 6 0 -2.605524 -0.674798 -0.898872 14 6 0 -2.332115 0.842270 -0.901809 15 6 0 -1.923551 1.399368 0.428630 16 1 0 -1.132734 1.044486 2.376544 17 1 0 -0.853631 -1.372175 2.047086 18 1 0 -1.839189 -2.498135 0.044755 19 1 0 -2.348783 -1.111024 -1.883293 20 1 0 -1.530969 1.088463 -1.636033 21 1 0 -2.002413 2.480677 0.519229 22 1 0 -3.236679 1.371014 -1.266959 23 1 0 -3.696490 -0.853150 -0.772484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9762521 0.6030579 0.5681213 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 351.0138027214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008494 0.002447 0.001556 Ang= 1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.576698755797E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9984 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 -0.000042834 0.000088675 -0.000173347 2 6 0.001781589 -0.001060418 0.001646657 3 6 -0.002673322 0.001045718 0.000179432 4 1 -0.000011834 -0.000001822 -0.000034352 5 1 0.000201343 0.000502943 -0.000260700 6 1 0.001192916 -0.001042397 -0.000006342 7 1 -0.000036636 0.000037577 0.000004841 8 8 0.000053537 0.000435615 -0.000525659 9 8 0.000058939 -0.000008604 -0.000497812 10 6 0.000162221 -0.000016147 0.000573578 11 6 0.000673345 0.000070406 0.001228394 12 6 0.000350073 -0.003540679 -0.000251335 13 6 -0.000276781 0.001517415 0.000274574 14 6 -0.000990207 0.000233391 -0.002598897 15 6 0.000378712 0.002092138 0.000110272 16 1 -0.000184095 0.000055255 0.000040709 17 1 -0.000028888 -0.000079183 -0.000061812 18 1 0.000200352 -0.000495338 0.000124759 19 1 -0.000013959 0.001239938 -0.001006408 20 1 -0.000946940 -0.001371460 0.000570876 21 1 -0.000013547 0.000170761 0.000398380 22 1 0.000109670 -0.000026060 -0.000048854 23 1 0.000056345 0.000152275 0.000313047 ------------------------------------------------------------------- Cartesian Forces: Max 0.003540679 RMS 0.000893383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002203877 RMS 0.000392125 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00461 -0.00051 0.00470 0.00526 0.00572 Eigenvalues --- 0.00633 0.00814 0.00887 0.01029 0.01269 Eigenvalues --- 0.01404 0.01442 0.01528 0.01677 0.01750 Eigenvalues --- 0.02092 0.02300 0.02315 0.02691 0.02955 Eigenvalues --- 0.03053 0.03183 0.04040 0.04620 0.04695 Eigenvalues --- 0.04896 0.05443 0.05670 0.05736 0.05913 Eigenvalues --- 0.06570 0.07258 0.08247 0.08583 0.08899 Eigenvalues --- 0.10092 0.10178 0.10995 0.12959 0.19529 Eigenvalues --- 0.20733 0.21302 0.22648 0.22834 0.23579 Eigenvalues --- 0.23997 0.25028 0.25185 0.26281 0.26517 Eigenvalues --- 0.26734 0.27652 0.28422 0.29169 0.30323 Eigenvalues --- 0.31869 0.32467 0.33223 0.38790 0.42122 Eigenvalues --- 0.56953 0.58704 0.67570 Eigenvectors required to have negative eigenvalues: R14 R8 R11 D74 D77 1 -0.54882 -0.21490 -0.17108 0.16485 0.15906 D75 D71 D73 D78 D72 1 0.15823 0.15669 0.15570 0.15244 0.15008 RFO step: Lambda0=1.742283794D-04 Lambda=-6.58475391D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.552 Iteration 1 RMS(Cart)= 0.03315951 RMS(Int)= 0.00117536 Iteration 2 RMS(Cart)= 0.00124413 RMS(Int)= 0.00057470 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00057470 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07375 -0.00004 0.00000 0.00000 0.00000 2.07375 R2 2.07361 -0.00003 0.00000 0.00006 0.00006 2.07367 R3 2.75736 -0.00014 0.00000 -0.00145 -0.00153 2.75583 R4 2.75640 -0.00043 0.00000 -0.00046 -0.00047 2.75592 R5 2.54312 -0.00038 0.00000 0.00384 0.00403 2.54715 R6 2.01820 0.00045 0.00000 0.00396 0.00369 2.02189 R7 2.65430 -0.00021 0.00000 -0.00128 -0.00120 2.65309 R8 6.72514 0.00022 0.00000 -0.08367 -0.08310 6.64204 R9 2.01850 0.00005 0.00000 0.00173 0.00150 2.02000 R10 2.65006 -0.00009 0.00000 0.00281 0.00278 2.65284 R11 5.59486 -0.00008 0.00000 -0.09706 -0.09876 5.49609 R12 4.06206 0.00061 0.00000 -0.12926 -0.12816 3.93390 R13 5.68498 -0.00016 0.00000 -0.08113 -0.08008 5.60490 R14 6.51606 0.00017 0.00000 -0.19014 -0.19142 6.32464 R15 2.76373 0.00124 0.00000 0.00098 0.00104 2.76476 R16 2.53381 0.00131 0.00000 -0.00019 -0.00024 2.53358 R17 2.05570 -0.00002 0.00000 -0.00023 -0.00023 2.05547 R18 2.53317 0.00155 0.00000 0.00327 0.00333 2.53651 R19 2.05638 -0.00001 0.00000 -0.00033 -0.00033 2.05605 R20 2.83012 0.00220 0.00000 0.01030 0.01052 2.84064 R21 2.05579 0.00046 0.00000 -0.00068 -0.00068 2.05511 R22 2.91304 -0.00025 0.00000 -0.00384 -0.00378 2.90925 R23 2.09179 0.00062 0.00000 0.00298 0.00257 2.09436 R24 2.10260 -0.00001 0.00000 -0.00058 -0.00058 2.10202 R25 2.83292 0.00144 0.00000 -0.00076 -0.00042 2.83250 R26 2.10561 -0.00099 0.00000 0.00000 0.00142 2.10702 R27 2.09678 -0.00010 0.00000 -0.00114 -0.00114 2.09564 R28 2.05595 0.00023 0.00000 -0.00006 -0.00006 2.05588 A1 2.03297 0.00001 0.00000 -0.00008 -0.00008 2.03289 A2 1.89176 0.00008 0.00000 0.00039 0.00040 1.89215 A3 1.89212 0.00007 0.00000 -0.00011 -0.00016 1.89196 A4 1.89119 0.00003 0.00000 0.00030 0.00030 1.89150 A5 1.89184 -0.00004 0.00000 -0.00011 -0.00005 1.89179 A6 1.85632 -0.00016 0.00000 -0.00044 -0.00046 1.85586 A7 2.37993 -0.00042 0.00000 0.00082 0.00079 2.38073 A8 1.92698 0.00042 0.00000 0.00208 0.00176 1.92874 A9 1.90301 0.00000 0.00000 -0.01338 -0.01335 1.88966 A10 1.97576 0.00002 0.00000 -0.00310 -0.00282 1.97294 A11 2.02674 0.00002 0.00000 0.02154 0.02251 2.04925 A12 2.36075 0.00088 0.00000 0.01848 0.01817 2.37892 A13 1.93549 -0.00052 0.00000 -0.00476 -0.00456 1.93092 A14 1.98657 -0.00035 0.00000 -0.01346 -0.01339 1.97318 A15 2.40626 -0.00010 0.00000 -0.06128 -0.06298 2.34328 A16 0.79949 0.00016 0.00000 0.01782 0.01859 0.81808 A17 1.91276 -0.00035 0.00000 -0.00822 -0.00851 1.90425 A18 2.02745 -0.00081 0.00000 0.01408 0.01430 2.04174 A19 0.66201 0.00042 0.00000 0.02402 0.02441 0.68642 A20 1.85130 0.00033 0.00000 0.00279 0.00275 1.85405 A21 1.85466 -0.00007 0.00000 0.00033 0.00052 1.85518 A22 2.10301 0.00041 0.00000 -0.00104 -0.00123 2.10177 A23 2.04334 -0.00012 0.00000 0.00032 0.00041 2.04375 A24 2.13684 -0.00030 0.00000 0.00072 0.00082 2.13766 A25 2.10537 -0.00016 0.00000 0.00026 0.00025 2.10562 A26 2.04159 0.00018 0.00000 0.00023 0.00023 2.04182 A27 2.13622 -0.00003 0.00000 -0.00049 -0.00049 2.13573 A28 1.53816 0.00026 0.00000 0.03979 0.04020 1.57836 A29 1.80162 -0.00042 0.00000 -0.04269 -0.04317 1.75845 A30 1.40091 0.00019 0.00000 0.00133 0.00157 1.40248 A31 2.14715 -0.00079 0.00000 -0.00760 -0.00735 2.13980 A32 2.12890 0.00030 0.00000 0.00167 0.00147 2.13037 A33 2.00672 0.00048 0.00000 0.00590 0.00584 2.01256 A34 1.98847 0.00085 0.00000 0.00318 0.00263 1.99110 A35 1.91145 0.00004 0.00000 0.01272 0.01286 1.92431 A36 1.88620 -0.00023 0.00000 -0.00622 -0.00585 1.88036 A37 1.92304 -0.00076 0.00000 -0.02183 -0.02148 1.90157 A38 1.90909 -0.00020 0.00000 0.00559 0.00577 1.91486 A39 1.83928 0.00027 0.00000 0.00723 0.00677 1.84605 A40 1.99585 -0.00010 0.00000 -0.00761 -0.00755 1.98831 A41 1.92435 -0.00014 0.00000 -0.00509 -0.00441 1.91994 A42 1.90182 0.00012 0.00000 0.00587 0.00562 1.90744 A43 1.88256 0.00007 0.00000 0.00068 -0.00025 1.88231 A44 1.91469 0.00002 0.00000 0.00500 0.00516 1.91985 A45 1.83798 0.00005 0.00000 0.00186 0.00209 1.84007 A46 1.35923 -0.00002 0.00000 0.02287 0.02300 1.38223 A47 1.42853 -0.00012 0.00000 -0.01673 -0.01748 1.41105 A48 1.91801 0.00016 0.00000 -0.00388 -0.00361 1.91440 A49 1.63182 0.00004 0.00000 0.02493 0.02422 1.65604 A50 1.29076 -0.00016 0.00000 -0.00370 -0.00367 1.28709 A51 1.75501 0.00018 0.00000 -0.02017 -0.01979 1.73523 A52 2.14208 -0.00020 0.00000 0.00432 0.00434 2.14642 A53 2.13250 -0.00001 0.00000 -0.00238 -0.00223 2.13027 A54 2.00810 0.00021 0.00000 -0.00185 -0.00203 2.00606 A55 1.60219 -0.00008 0.00000 0.00770 0.00777 1.60996 A56 2.16893 0.00002 0.00000 0.02177 0.01947 2.18840 D1 2.02553 -0.00004 0.00000 -0.00187 -0.00181 2.02372 D2 -2.03659 0.00004 0.00000 -0.00151 -0.00144 -2.03803 D3 -0.00583 -0.00007 0.00000 -0.00172 -0.00158 -0.00741 D4 -2.02406 0.00005 0.00000 -0.00076 -0.00073 -2.02479 D5 2.03738 0.00002 0.00000 -0.00052 -0.00050 2.03689 D6 0.00706 0.00009 0.00000 -0.00059 -0.00059 0.00647 D7 0.00785 0.00004 0.00000 0.01487 0.01662 0.02447 D8 -3.10141 -0.00043 0.00000 0.00375 0.00532 -3.09609 D9 3.11143 0.00050 0.00000 0.00702 0.00745 3.11888 D10 0.00217 0.00003 0.00000 -0.00409 -0.00385 -0.00168 D11 0.86509 0.00016 0.00000 -0.01241 -0.01298 0.85211 D12 -2.24418 -0.00031 0.00000 -0.02353 -0.02428 -2.26846 D13 0.36518 0.00021 0.00000 -0.08521 -0.08384 0.28134 D14 -2.73765 -0.00026 0.00000 -0.07729 -0.07458 -2.81223 D15 -0.00582 -0.00008 0.00000 0.00282 0.00269 -0.00313 D16 3.10723 0.00026 0.00000 -0.00300 -0.00412 3.10311 D17 2.17151 0.00030 0.00000 0.00339 0.00392 2.17543 D18 0.85091 0.00031 0.00000 0.04619 0.04591 0.89682 D19 -1.35026 0.00048 0.00000 0.04299 0.04266 -1.30761 D20 2.94719 0.00029 0.00000 0.05053 0.05049 2.99767 D21 -1.33865 -0.00028 0.00000 0.03808 0.03753 -1.30112 D22 2.74336 -0.00011 0.00000 0.03487 0.03428 2.77764 D23 0.75763 -0.00030 0.00000 0.04241 0.04211 0.79974 D24 -0.91625 -0.00038 0.00000 -0.03108 -0.03034 -0.94659 D25 -0.20561 -0.00001 0.00000 -0.00745 -0.00660 -0.21221 D26 2.19233 0.00010 0.00000 -0.01959 -0.01871 2.17362 D27 2.90296 0.00047 0.00000 0.00404 0.00503 2.90800 D28 0.00243 0.00003 0.00000 0.00357 0.00333 0.00576 D29 -3.11429 -0.00036 0.00000 -0.00560 -0.00576 -3.12005 D30 2.39410 -0.00044 0.00000 -0.03289 -0.03256 2.36154 D31 0.24560 -0.00023 0.00000 -0.03027 -0.03026 0.21534 D32 -1.73090 -0.00040 0.00000 -0.03275 -0.03263 -1.76353 D33 1.01196 0.00030 0.00000 0.14800 0.14640 1.15836 D34 -0.39025 -0.00001 0.00000 0.04412 0.04520 -0.34505 D35 -0.63238 0.00000 0.00000 0.04111 0.04121 -0.59117 D36 1.52370 -0.00079 0.00000 0.03864 0.03814 1.56184 D37 -2.77742 -0.00022 0.00000 0.04858 0.04839 -2.72904 D38 -2.51279 0.00090 0.00000 0.00895 0.00934 -2.50345 D39 -0.35670 0.00011 0.00000 0.00648 0.00626 -0.35044 D40 1.62536 0.00068 0.00000 0.01642 0.01651 1.64187 D41 -1.07006 -0.00052 0.00000 0.01723 0.01671 -1.05335 D42 0.47814 0.00015 0.00000 -0.00254 -0.00260 0.47554 D43 -0.13774 0.00005 0.00000 -0.00333 -0.00341 -0.14115 D44 3.00164 -0.00011 0.00000 -0.00745 -0.00756 2.99408 D45 3.00449 0.00012 0.00000 -0.00439 -0.00427 3.00022 D46 -0.13931 -0.00004 0.00000 -0.00852 -0.00843 -0.14774 D47 -1.28804 0.00022 0.00000 0.00575 0.00640 -1.28164 D48 -1.30959 0.00029 0.00000 -0.01153 -0.01127 -1.32087 D49 -0.03292 0.00015 0.00000 -0.00024 -0.00037 -0.03329 D50 -3.13853 0.00004 0.00000 -0.00333 -0.00308 3.14158 D51 1.85288 0.00014 0.00000 0.00687 0.00731 1.86019 D52 1.83133 0.00021 0.00000 -0.01041 -0.01036 1.82097 D53 3.10800 0.00007 0.00000 0.00088 0.00054 3.10854 D54 0.00238 -0.00004 0.00000 -0.00221 -0.00216 0.00022 D55 1.80692 -0.00047 0.00000 -0.03335 -0.03364 1.77327 D56 -0.01840 -0.00003 0.00000 -0.00747 -0.00739 -0.02579 D57 -3.12709 -0.00013 0.00000 -0.00630 -0.00618 -3.13327 D58 -1.33234 -0.00031 0.00000 -0.02899 -0.02926 -1.36160 D59 3.12553 0.00014 0.00000 -0.00311 -0.00301 3.12252 D60 0.01684 0.00004 0.00000 -0.00194 -0.00180 0.01504 D61 -1.37386 0.00035 0.00000 0.00378 0.00365 -1.37021 D62 0.78864 0.00000 0.00000 -0.01274 -0.01273 0.77591 D63 2.78377 0.00021 0.00000 -0.00095 -0.00120 2.78257 D64 0.30994 0.00014 0.00000 0.02140 0.02160 0.33155 D65 2.47245 -0.00022 0.00000 0.00488 0.00522 2.47767 D66 -1.81561 0.00000 0.00000 0.01667 0.01675 -1.79886 D67 -2.86244 0.00023 0.00000 0.02025 0.02041 -2.84202 D68 -0.69993 -0.00013 0.00000 0.00373 0.00403 -0.69590 D69 1.29519 0.00009 0.00000 0.01552 0.01556 1.31075 D70 -0.43816 -0.00009 0.00000 -0.02219 -0.02255 -0.46071 D71 1.68647 -0.00018 0.00000 -0.03060 -0.03149 1.65498 D72 -2.58761 -0.00013 0.00000 -0.02784 -0.02823 -2.61584 D73 -2.59440 -0.00018 0.00000 -0.02435 -0.02476 -2.61916 D74 -0.46977 -0.00026 0.00000 -0.03276 -0.03370 -0.50346 D75 1.53934 -0.00022 0.00000 -0.03000 -0.03044 1.50890 D76 1.67469 0.00004 0.00000 -0.02396 -0.02407 1.65062 D77 -2.48387 -0.00004 0.00000 -0.03237 -0.03301 -2.51687 D78 -0.47476 0.00000 0.00000 -0.02961 -0.02975 -0.50451 D79 -0.64701 -0.00003 0.00000 -0.00946 -0.00935 -0.65636 D80 1.55339 0.00055 0.00000 -0.01175 -0.01212 1.54126 D81 -2.67214 0.00008 0.00000 -0.01214 -0.01244 -2.68458 D82 1.54446 -0.00020 0.00000 0.02748 0.02749 1.57195 D83 1.78626 -0.00015 0.00000 0.03978 0.03937 1.82562 D84 0.32510 -0.00017 0.00000 0.01288 0.01331 0.33840 D85 -2.85010 -0.00007 0.00000 0.01574 0.01582 -2.83429 D86 -0.60293 0.00000 0.00000 0.03870 0.03840 -0.56454 D87 -0.36114 0.00005 0.00000 0.05100 0.05027 -0.31086 D88 -1.82230 0.00003 0.00000 0.02410 0.02421 -1.79808 D89 1.28569 0.00013 0.00000 0.02697 0.02672 1.31241 D90 -2.59625 -0.00010 0.00000 0.03356 0.03339 -2.56286 D91 -2.35445 -0.00005 0.00000 0.04586 0.04527 -2.30918 D92 2.46757 -0.00007 0.00000 0.01897 0.01921 2.48678 D93 -0.70763 0.00003 0.00000 0.02183 0.02172 -0.68591 D94 -1.58885 -0.00005 0.00000 -0.06088 -0.06182 -1.65066 D95 0.60161 -0.00022 0.00000 -0.07331 -0.07428 0.52733 D96 2.64532 -0.00015 0.00000 -0.06629 -0.06739 2.57793 Item Value Threshold Converged? Maximum Force 0.002204 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.121841 0.001800 NO RMS Displacement 0.033474 0.001200 NO Predicted change in Energy=-1.991297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.370703 0.075704 -0.107817 2 6 0 1.277441 0.576408 -0.891657 3 6 0 1.399274 -0.765813 -0.912211 4 1 0 3.566968 0.075918 0.971871 5 1 0 0.510133 1.288323 -1.113421 6 1 0 0.777075 -1.594372 -1.174870 7 1 0 4.245557 0.165543 -0.764101 8 8 0 2.665581 -1.154774 -0.447564 9 8 0 2.454903 1.169854 -0.409473 10 6 0 -1.169711 0.559166 1.637364 11 6 0 -1.118115 -0.881226 1.386119 12 6 0 -1.766629 -1.416904 0.340107 13 6 0 -2.598698 -0.595003 -0.604223 14 6 0 -2.287158 0.912192 -0.566889 15 6 0 -1.728265 1.385082 0.741046 16 1 0 -0.739613 0.915002 2.570906 17 1 0 -0.530983 -1.482268 2.077353 18 1 0 -1.750200 -2.484995 0.136129 19 1 0 -2.476086 -0.962281 -1.642674 20 1 0 -1.552883 1.169803 -1.365435 21 1 0 -1.780965 2.459946 0.900643 22 1 0 -3.205341 1.482302 -0.815322 23 1 0 -3.667968 -0.763576 -0.348194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290601 0.000000 3 C 2.289483 1.347895 0.000000 4 H 1.097382 2.994188 2.992854 0.000000 5 H 3.265661 1.069936 2.247338 3.893919 0.000000 6 H 3.264148 2.245632 1.068939 3.896392 2.895680 7 H 1.097338 2.999132 2.998448 1.866043 3.916127 8 O 1.458321 2.262995 1.403824 2.083722 3.325364 9 O 1.458373 1.403957 2.261394 2.083626 2.071644 10 C 4.888225 3.519204 3.854294 4.807550 3.304597 11 C 4.826701 3.612707 3.410702 4.799764 3.688609 12 C 5.368491 3.841471 3.466289 5.574487 3.822910 13 C 6.027438 4.059467 4.013453 6.399191 3.670289 14 C 5.737756 3.595079 4.065062 6.110477 2.874892 15 C 5.332402 3.514818 4.140182 5.459550 2.908408 16 H 4.977416 4.021504 4.419511 4.669862 3.908388 17 H 4.735546 4.040244 3.629972 4.521420 4.352141 18 H 5.730649 4.426640 3.738153 5.960622 4.572571 19 H 6.133363 4.125598 3.948492 6.665749 3.776616 20 H 5.198110 2.930412 3.559107 5.733451 2.081728 21 H 5.765526 4.014213 4.879127 5.855686 3.267765 22 H 6.761910 4.574036 5.125025 7.143959 3.732457 23 H 7.092605 5.152473 5.098535 7.402136 4.717243 6 7 8 9 10 6 H 0.000000 7 H 3.911061 0.000000 8 O 2.070912 2.083208 0.000000 9 O 3.322933 2.083470 2.334466 0.000000 10 C 4.041826 5.936927 4.689774 4.207173 0.000000 11 C 3.264811 5.872661 4.213500 4.494167 1.463050 12 C 2.965987 6.314254 4.509282 5.007446 2.438041 13 C 3.566541 6.888237 5.296274 5.356447 2.898072 14 C 4.005250 6.578202 5.368074 4.751664 2.496407 15 C 4.338734 6.280072 5.212442 4.343836 1.340711 16 H 4.756905 6.044492 4.999048 4.376361 1.087706 17 H 3.507213 5.796937 4.086622 4.704633 2.183808 18 H 2.983127 6.617014 4.648582 5.598079 3.443485 19 H 3.346855 6.871999 5.282243 5.511936 3.844485 20 H 3.620176 5.915407 4.903222 4.120219 3.088123 21 H 5.223870 6.659927 5.886904 4.617718 2.128228 22 H 5.045278 7.566529 6.446483 5.683370 3.318379 23 H 4.596958 7.978729 6.346397 6.421172 3.454472 11 12 13 14 15 11 C 0.000000 12 C 1.342261 0.000000 13 C 2.497101 1.503203 0.000000 14 C 2.897801 2.553093 1.539510 0.000000 15 C 2.434041 2.830786 2.547183 1.498893 0.000000 16 H 2.184816 3.386594 3.977155 3.498666 2.132322 17 H 1.088016 2.132866 3.500504 3.976129 3.382439 18 H 2.129338 1.087517 2.200031 3.510475 3.917129 19 H 3.320277 2.154398 1.108290 2.169483 3.428042 20 H 3.459305 3.105739 2.188084 1.114989 2.124704 21 H 3.440710 3.917190 3.502288 2.192127 1.087925 22 H 3.845662 3.436612 2.174345 1.108965 2.147902 23 H 3.086006 2.125014 1.112343 2.182353 3.092834 16 17 18 19 20 16 H 0.000000 17 H 2.456425 0.000000 18 H 4.302256 2.502059 0.000000 19 H 4.928873 4.229942 2.451470 0.000000 20 H 4.027545 4.464364 3.956156 2.339861 0.000000 21 H 2.502208 4.299785 5.003785 4.320103 2.617557 22 H 4.227078 4.930358 4.331528 2.681848 1.769435 23 H 4.462514 4.029946 2.622152 1.770803 3.040776 21 22 23 21 H 0.000000 22 H 2.434988 0.000000 23 H 3.938460 2.340128 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.270097 0.149853 0.349421 2 6 0 1.297778 0.545303 -0.746220 3 6 0 1.438318 -0.791814 -0.650369 4 1 0 3.316567 0.232040 1.442734 5 1 0 0.559108 1.221842 -1.122285 6 1 0 0.868549 -1.651014 -0.932805 7 1 0 4.225406 0.212195 -0.186909 8 8 0 2.633861 -1.117543 0.009404 9 8 0 2.390438 1.198433 -0.154097 10 6 0 -1.472375 0.654081 1.421547 11 6 0 -1.368551 -0.799087 1.287239 12 6 0 -1.860780 -1.423075 0.205567 13 6 0 -2.565993 -0.690209 -0.901320 14 6 0 -2.281677 0.822466 -0.934026 15 6 0 -1.913306 1.400612 0.398914 16 1 0 -1.178791 1.085701 2.375810 17 1 0 -0.874073 -1.335457 2.094443 18 1 0 -1.802993 -2.502404 0.085552 19 1 0 -2.297606 -1.128213 -1.883372 20 1 0 -1.448251 1.038696 -1.642436 21 1 0 -2.001024 2.482685 0.469658 22 1 0 -3.164332 1.352260 -1.346389 23 1 0 -3.658030 -0.864215 -0.780968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9654069 0.6124553 0.5774068 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 351.7308556726 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002827 0.002000 0.000916 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.576934942507E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9984 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 -0.000046675 0.000035208 -0.000173091 2 6 0.000581428 -0.003646441 0.001495413 3 6 -0.000854065 0.003299137 0.000305229 4 1 0.000011837 0.000003158 -0.000007503 5 1 0.000716589 -0.000276995 -0.000294480 6 1 0.000483679 0.000295051 0.000015121 7 1 -0.000016276 0.000025141 0.000012740 8 8 -0.000115281 0.000373364 -0.000491422 9 8 -0.000027953 -0.000131267 -0.000619972 10 6 -0.000172166 -0.000947022 0.000227563 11 6 -0.000172672 -0.000639788 -0.000656984 12 6 -0.000175061 -0.000058499 -0.000992209 13 6 0.001028597 -0.001010159 0.000269420 14 6 0.000220285 0.000208787 -0.001126433 15 6 -0.000018756 0.003561102 0.000448419 16 1 -0.000161900 0.000062568 0.000010948 17 1 -0.000086556 -0.000107466 -0.000048141 18 1 -0.000154316 -0.000024962 -0.000065575 19 1 -0.000191359 -0.000706261 0.000437242 20 1 -0.001091939 -0.000911715 0.000643079 21 1 0.000095649 0.000395659 0.000449988 22 1 0.000042032 -0.000129489 0.000119804 23 1 0.000104878 0.000330889 0.000040841 ------------------------------------------------------------------- Cartesian Forces: Max 0.003646441 RMS 0.000871754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002831120 RMS 0.000374058 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00437 -0.00049 0.00479 0.00526 0.00573 Eigenvalues --- 0.00630 0.00813 0.00888 0.01026 0.01276 Eigenvalues --- 0.01440 0.01452 0.01535 0.01677 0.01754 Eigenvalues --- 0.02091 0.02298 0.02312 0.02695 0.02950 Eigenvalues --- 0.03058 0.03192 0.04057 0.04607 0.04708 Eigenvalues --- 0.04912 0.05457 0.05671 0.05743 0.05962 Eigenvalues --- 0.06596 0.07258 0.08244 0.08583 0.08899 Eigenvalues --- 0.10095 0.10198 0.10999 0.12953 0.19526 Eigenvalues --- 0.20712 0.21267 0.22699 0.22825 0.23586 Eigenvalues --- 0.23997 0.25039 0.25194 0.26280 0.26513 Eigenvalues --- 0.26737 0.27657 0.28424 0.29180 0.30367 Eigenvalues --- 0.31893 0.32469 0.33253 0.38819 0.42132 Eigenvalues --- 0.57042 0.58776 0.67630 Eigenvectors required to have negative eigenvalues: R14 D74 D77 D71 D75 1 -0.45839 0.18997 0.18514 0.18188 0.18014 R8 D78 D73 D72 D76 1 -0.17785 0.17531 0.17374 0.17205 0.16891 RFO step: Lambda0=1.864152897D-04 Lambda=-4.87781835D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.02778667 RMS(Int)= 0.00160804 Iteration 2 RMS(Cart)= 0.00184434 RMS(Int)= 0.00032951 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00032950 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07375 -0.00001 0.00000 -0.00003 -0.00003 2.07372 R2 2.07367 -0.00002 0.00000 -0.00009 -0.00009 2.07358 R3 2.75583 -0.00048 0.00000 0.00103 0.00098 2.75681 R4 2.75592 -0.00056 0.00000 0.00042 0.00041 2.75633 R5 2.54715 -0.00283 0.00000 -0.00011 0.00021 2.54737 R6 2.02189 -0.00016 0.00000 0.00309 0.00295 2.02483 R7 2.65309 -0.00014 0.00000 -0.00034 -0.00031 2.65279 R8 6.64204 0.00045 0.00000 -0.08091 -0.08051 6.56153 R9 2.02000 -0.00013 0.00000 -0.00155 -0.00140 2.01861 R10 2.65284 -0.00019 0.00000 -0.00202 -0.00203 2.65082 R11 5.49609 0.00001 0.00000 -0.10159 -0.10256 5.39354 R12 3.93390 0.00056 0.00000 -0.09215 -0.09167 3.84223 R13 5.60490 -0.00007 0.00000 -0.06720 -0.06695 5.53796 R14 6.32464 -0.00035 0.00000 -0.21859 -0.21889 6.10575 R15 2.76476 0.00087 0.00000 -0.00012 -0.00012 2.76464 R16 2.53358 0.00078 0.00000 0.00071 0.00067 2.53425 R17 2.05547 -0.00003 0.00000 0.00002 0.00002 2.05549 R18 2.53651 -0.00033 0.00000 -0.00199 -0.00199 2.53452 R19 2.05605 -0.00002 0.00000 0.00018 0.00018 2.05623 R20 2.84064 -0.00106 0.00000 -0.00754 -0.00742 2.83322 R21 2.05511 0.00003 0.00000 0.00017 0.00017 2.05528 R22 2.90925 0.00083 0.00000 0.00026 0.00005 2.90930 R23 2.09436 -0.00025 0.00000 -0.00257 -0.00283 2.09153 R24 2.10202 -0.00014 0.00000 0.00053 0.00053 2.10255 R25 2.83250 0.00102 0.00000 0.00521 0.00527 2.83776 R26 2.10702 -0.00095 0.00000 -0.00194 -0.00136 2.10566 R27 2.09564 -0.00013 0.00000 0.00008 0.00008 2.09573 R28 2.05588 0.00045 0.00000 -0.00055 -0.00055 2.05533 A1 2.03289 -0.00002 0.00000 0.00021 0.00021 2.03310 A2 1.89215 0.00020 0.00000 -0.00067 -0.00068 1.89147 A3 1.89196 0.00017 0.00000 -0.00024 -0.00027 1.89170 A4 1.89150 0.00011 0.00000 0.00000 0.00002 1.89151 A5 1.89179 0.00009 0.00000 0.00002 0.00005 1.89184 A6 1.85586 -0.00062 0.00000 0.00074 0.00075 1.85661 A7 2.38073 -0.00015 0.00000 -0.00647 -0.00652 2.37421 A8 1.92874 0.00018 0.00000 -0.00041 -0.00061 1.92813 A9 1.88966 0.00041 0.00000 -0.00445 -0.00462 1.88504 A10 1.97294 -0.00001 0.00000 0.00679 0.00701 1.97995 A11 2.04925 -0.00009 0.00000 0.01690 0.01757 2.06682 A12 2.37892 0.00032 0.00000 -0.01101 -0.01101 2.36791 A13 1.93092 0.00026 0.00000 0.00175 0.00181 1.93273 A14 1.97318 -0.00057 0.00000 0.00917 0.00911 1.98230 A15 2.34328 0.00013 0.00000 -0.04348 -0.04496 2.29832 A16 0.81808 0.00004 0.00000 0.02120 0.02191 0.83999 A17 1.90425 0.00017 0.00000 0.01312 0.01255 1.91680 A18 2.04174 0.00011 0.00000 0.05188 0.05220 2.09394 A19 0.68642 -0.00020 0.00000 0.01848 0.01854 0.70495 A20 1.85405 0.00007 0.00000 -0.00139 -0.00138 1.85266 A21 1.85518 0.00011 0.00000 -0.00069 -0.00057 1.85461 A22 2.10177 -0.00004 0.00000 0.00179 0.00166 2.10343 A23 2.04375 0.00012 0.00000 -0.00105 -0.00099 2.04277 A24 2.13766 -0.00008 0.00000 -0.00074 -0.00068 2.13699 A25 2.10562 0.00053 0.00000 0.00087 0.00091 2.10653 A26 2.04182 -0.00013 0.00000 -0.00053 -0.00055 2.04126 A27 2.13573 -0.00040 0.00000 -0.00032 -0.00034 2.13539 A28 1.57836 -0.00028 0.00000 0.02477 0.02502 1.60338 A29 1.75845 0.00004 0.00000 -0.04949 -0.04979 1.70866 A30 1.40248 0.00031 0.00000 0.02282 0.02289 1.42536 A31 2.13980 -0.00003 0.00000 0.00277 0.00285 2.14264 A32 2.13037 -0.00002 0.00000 0.00045 0.00002 2.13039 A33 2.01256 0.00005 0.00000 -0.00323 -0.00287 2.00969 A34 1.99110 0.00007 0.00000 -0.00451 -0.00471 1.98640 A35 1.92431 -0.00012 0.00000 -0.00586 -0.00564 1.91866 A36 1.88036 0.00005 0.00000 0.00363 0.00360 1.88396 A37 1.90157 0.00008 0.00000 0.01451 0.01428 1.91584 A38 1.91486 -0.00004 0.00000 -0.00379 -0.00352 1.91134 A39 1.84605 -0.00005 0.00000 -0.00426 -0.00426 1.84180 A40 1.98831 0.00047 0.00000 0.00568 0.00580 1.99411 A41 1.91994 -0.00044 0.00000 -0.00352 -0.00368 1.91625 A42 1.90744 0.00005 0.00000 -0.00215 -0.00214 1.90530 A43 1.88231 -0.00001 0.00000 0.00364 0.00343 1.88575 A44 1.91985 -0.00025 0.00000 -0.00453 -0.00455 1.91531 A45 1.84007 0.00014 0.00000 0.00053 0.00078 1.84086 A46 1.38223 -0.00027 0.00000 0.01517 0.01537 1.39760 A47 1.41105 -0.00022 0.00000 -0.01313 -0.01365 1.39740 A48 1.91440 0.00022 0.00000 -0.00722 -0.00709 1.90731 A49 1.65604 -0.00033 0.00000 0.01625 0.01606 1.67210 A50 1.28709 -0.00016 0.00000 -0.00218 -0.00224 1.28485 A51 1.73523 0.00035 0.00000 -0.01830 -0.01810 1.71713 A52 2.14642 -0.00098 0.00000 -0.00919 -0.00916 2.13726 A53 2.13027 0.00050 0.00000 0.00557 0.00567 2.13594 A54 2.00606 0.00048 0.00000 0.00360 0.00345 2.00952 A55 1.60996 -0.00008 0.00000 0.01441 0.01387 1.62383 A56 2.18840 0.00004 0.00000 -0.00300 -0.00436 2.18403 D1 2.02372 -0.00009 0.00000 -0.00013 -0.00011 2.02361 D2 -2.03803 0.00010 0.00000 -0.00032 -0.00030 -2.03833 D3 -0.00741 -0.00007 0.00000 0.00009 0.00015 -0.00726 D4 -2.02479 0.00013 0.00000 0.00135 0.00135 -2.02344 D5 2.03689 -0.00003 0.00000 0.00124 0.00124 2.03812 D6 0.00647 0.00012 0.00000 0.00084 0.00081 0.00728 D7 0.02447 -0.00005 0.00000 -0.00135 -0.00061 0.02386 D8 -3.09609 -0.00035 0.00000 0.00403 0.00478 -3.09131 D9 3.11888 0.00040 0.00000 -0.00374 -0.00370 3.11518 D10 -0.00168 0.00010 0.00000 0.00165 0.00169 0.00001 D11 0.85211 0.00007 0.00000 -0.02202 -0.02260 0.82951 D12 -2.26846 -0.00023 0.00000 -0.01663 -0.01721 -2.28566 D13 0.28134 0.00028 0.00000 -0.05996 -0.05945 0.22189 D14 -2.81223 -0.00019 0.00000 -0.05739 -0.05614 -2.86837 D15 -0.00313 -0.00014 0.00000 -0.00153 -0.00153 -0.00467 D16 3.10311 0.00019 0.00000 -0.00366 -0.00422 3.09889 D17 2.17543 0.00052 0.00000 0.00571 0.00599 2.18142 D18 0.89682 -0.00034 0.00000 0.03542 0.03527 0.93209 D19 -1.30761 0.00054 0.00000 0.04579 0.04557 -1.26203 D20 2.99767 0.00011 0.00000 0.04601 0.04596 3.04363 D21 -1.30112 -0.00088 0.00000 0.02666 0.02631 -1.27481 D22 2.77764 0.00001 0.00000 0.03702 0.03661 2.81425 D23 0.79974 -0.00043 0.00000 0.03725 0.03700 0.83673 D24 -0.94659 0.00004 0.00000 -0.02605 -0.02560 -0.97219 D25 -0.21221 -0.00012 0.00000 -0.00280 -0.00270 -0.21491 D26 2.17362 0.00036 0.00000 -0.03159 -0.03117 2.14245 D27 2.90800 0.00019 0.00000 -0.00835 -0.00827 2.89973 D28 0.00576 -0.00001 0.00000 -0.00105 -0.00111 0.00464 D29 -3.12005 -0.00025 0.00000 0.00324 0.00324 -3.11680 D30 2.36154 -0.00094 0.00000 -0.03307 -0.03290 2.32863 D31 0.21534 -0.00003 0.00000 -0.01890 -0.01888 0.19645 D32 -1.76353 -0.00043 0.00000 -0.02704 -0.02693 -1.79046 D33 1.15836 0.00030 0.00000 0.11370 0.11256 1.27092 D34 -0.34505 -0.00024 0.00000 0.03106 0.03133 -0.31373 D35 -0.59117 -0.00016 0.00000 0.05440 0.05467 -0.53649 D36 1.56184 -0.00025 0.00000 0.05636 0.05624 1.61808 D37 -2.72904 -0.00016 0.00000 0.06107 0.06076 -2.66827 D38 -2.50345 -0.00016 0.00000 -0.01093 -0.01082 -2.51427 D39 -0.35044 -0.00024 0.00000 -0.00897 -0.00925 -0.35969 D40 1.64187 -0.00016 0.00000 -0.00426 -0.00473 1.63714 D41 -1.05335 0.00018 0.00000 0.04918 0.04896 -1.00439 D42 0.47554 0.00021 0.00000 0.01703 0.01709 0.49263 D43 -0.14115 -0.00002 0.00000 -0.00537 -0.00526 -0.14641 D44 2.99408 -0.00010 0.00000 -0.00228 -0.00236 2.99172 D45 3.00022 0.00012 0.00000 -0.00692 -0.00662 2.99359 D46 -0.14774 0.00004 0.00000 -0.00383 -0.00373 -0.15147 D47 -1.28164 0.00022 0.00000 -0.00083 -0.00021 -1.28186 D48 -1.32087 0.00046 0.00000 -0.01111 -0.01070 -1.33157 D49 -0.03329 0.00015 0.00000 -0.00222 -0.00228 -0.03556 D50 3.14158 0.00014 0.00000 -0.00129 -0.00108 3.14050 D51 1.86019 0.00008 0.00000 0.00081 0.00123 1.86142 D52 1.82097 0.00032 0.00000 -0.00947 -0.00926 1.81170 D53 3.10854 0.00001 0.00000 -0.00059 -0.00083 3.10771 D54 0.00022 -0.00001 0.00000 0.00035 0.00037 0.00059 D55 1.77327 -0.00025 0.00000 -0.03557 -0.03587 1.73741 D56 -0.02579 -0.00011 0.00000 0.00695 0.00685 -0.01894 D57 -3.13327 -0.00006 0.00000 0.00721 0.00704 -3.12624 D58 -1.36160 -0.00016 0.00000 -0.03882 -0.03892 -1.40053 D59 3.12252 -0.00003 0.00000 0.00369 0.00379 3.12631 D60 0.01504 0.00003 0.00000 0.00395 0.00398 0.01902 D61 -1.37021 0.00038 0.00000 0.00009 0.00014 -1.37007 D62 0.77591 0.00044 0.00000 0.01137 0.01113 0.78704 D63 2.78257 0.00035 0.00000 0.00525 0.00511 2.78768 D64 0.33155 0.00006 0.00000 -0.00212 -0.00206 0.32949 D65 2.47767 0.00012 0.00000 0.00915 0.00893 2.48660 D66 -1.79886 0.00003 0.00000 0.00303 0.00291 -1.79595 D67 -2.84202 0.00001 0.00000 -0.00230 -0.00219 -2.84421 D68 -0.69590 0.00007 0.00000 0.00897 0.00880 -0.68711 D69 1.31075 -0.00002 0.00000 0.00285 0.00278 1.31353 D70 -0.46071 -0.00010 0.00000 -0.00647 -0.00654 -0.46725 D71 1.65498 -0.00010 0.00000 -0.00041 -0.00078 1.65420 D72 -2.61584 -0.00015 0.00000 -0.00296 -0.00310 -2.61894 D73 -2.61916 -0.00005 0.00000 -0.00672 -0.00674 -2.62589 D74 -0.50346 -0.00006 0.00000 -0.00066 -0.00098 -0.50444 D75 1.50890 -0.00010 0.00000 -0.00321 -0.00329 1.50561 D76 1.65062 -0.00002 0.00000 -0.00765 -0.00768 1.64294 D77 -2.51687 -0.00002 0.00000 -0.00160 -0.00192 -2.51879 D78 -0.50451 -0.00007 0.00000 -0.00415 -0.00424 -0.50874 D79 -0.65636 -0.00037 0.00000 -0.03399 -0.03450 -0.69086 D80 1.54126 -0.00031 0.00000 -0.03355 -0.03436 1.50690 D81 -2.68458 -0.00034 0.00000 -0.03300 -0.03363 -2.71821 D82 1.57195 -0.00034 0.00000 0.02123 0.02122 1.59317 D83 1.82562 -0.00041 0.00000 0.03016 0.02985 1.85548 D84 0.33840 -0.00023 0.00000 0.00827 0.00837 0.34677 D85 -2.83429 -0.00021 0.00000 0.00745 0.00731 -2.82697 D86 -0.56454 -0.00009 0.00000 0.01931 0.01954 -0.54499 D87 -0.31086 -0.00016 0.00000 0.02824 0.02818 -0.28269 D88 -1.79808 0.00002 0.00000 0.00635 0.00669 -1.79139 D89 1.31241 0.00004 0.00000 0.00553 0.00564 1.31805 D90 -2.56286 -0.00013 0.00000 0.01904 0.01911 -2.54375 D91 -2.30918 -0.00020 0.00000 0.02798 0.02775 -2.28144 D92 2.48678 -0.00002 0.00000 0.00608 0.00626 2.49304 D93 -0.68591 0.00000 0.00000 0.00526 0.00520 -0.68070 D94 -1.65066 -0.00010 0.00000 -0.05715 -0.05719 -1.70785 D95 0.52733 0.00020 0.00000 -0.04992 -0.05006 0.47727 D96 2.57793 -0.00002 0.00000 -0.05314 -0.05327 2.52466 Item Value Threshold Converged? Maximum Force 0.002831 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.110328 0.001800 NO RMS Displacement 0.028862 0.001200 NO Predicted change in Energy=-5.474898D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.351468 0.058083 -0.117733 2 6 0 1.260566 0.611042 -0.870862 3 6 0 1.364063 -0.731656 -0.930672 4 1 0 3.554480 0.024816 0.960176 5 1 0 0.494982 1.334944 -1.065670 6 1 0 0.719563 -1.535989 -1.211245 7 1 0 4.223251 0.153659 -0.777207 8 8 0 2.626286 -1.152794 -0.486660 9 8 0 2.449990 1.173899 -0.381885 10 6 0 -1.172522 0.565291 1.644645 11 6 0 -1.116966 -0.876568 1.403224 12 6 0 -1.754132 -1.420423 0.355808 13 6 0 -2.570274 -0.611144 -0.606896 14 6 0 -2.253049 0.895073 -0.577666 15 6 0 -1.717846 1.387367 0.736201 16 1 0 -0.757066 0.925955 2.582966 17 1 0 -0.537784 -1.472354 2.105771 18 1 0 -1.739366 -2.490752 0.163288 19 1 0 -2.438762 -1.001549 -1.634162 20 1 0 -1.506076 1.138754 -1.367758 21 1 0 -1.775919 2.463238 0.884787 22 1 0 -3.165577 1.464642 -0.847454 23 1 0 -3.644293 -0.769505 -0.363309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290161 0.000000 3 C 2.287866 1.348009 0.000000 4 H 1.097365 2.993059 2.990900 0.000000 5 H 3.269322 1.071496 2.245966 3.896282 0.000000 6 H 3.265540 2.240153 1.068201 3.897170 2.883381 7 H 1.097291 2.999246 2.997047 1.866107 3.921561 8 O 1.458841 2.263608 1.402751 2.083660 3.326643 9 O 1.458589 1.403794 2.260873 2.083606 2.077392 10 C 4.881569 3.499969 3.840390 4.806782 3.273949 11 C 4.811838 3.610693 3.409337 4.778200 3.685729 12 C 5.336419 3.836661 3.442756 5.534920 3.830296 13 C 5.979479 4.029733 3.949477 6.353958 3.659717 14 C 5.685305 3.537248 3.981753 6.070395 2.825475 15 C 5.309815 3.472213 4.094739 5.450150 2.854136 16 H 4.992698 4.012348 4.426344 4.694138 3.879103 17 H 4.734183 4.054003 3.658639 4.505611 4.359537 18 H 5.700186 4.437362 3.731279 5.915059 4.597674 19 H 6.078579 4.107079 3.876753 6.610821 3.793315 20 H 5.130900 2.860016 3.453575 5.680613 2.033219 21 H 5.751514 3.966506 4.833501 5.862145 3.199112 22 H 6.706920 4.507762 5.034709 7.106321 3.669350 23 H 7.048821 5.120660 5.040533 7.362398 4.696341 6 7 8 9 10 6 H 0.000000 7 H 3.913966 0.000000 8 O 2.075441 2.083635 0.000000 9 O 3.320498 2.083656 2.335713 0.000000 10 C 4.018890 5.928674 4.682437 4.195214 0.000000 11 C 3.262381 5.859485 4.202369 4.484887 1.462986 12 C 2.930560 6.284152 4.468718 4.994932 2.437711 13 C 3.470390 6.838561 5.226096 5.332923 2.899509 14 C 3.892031 6.521654 5.292442 4.715363 2.492982 15 C 4.275455 6.253724 5.178734 4.320479 1.341066 16 H 4.757903 6.057290 5.019051 4.374589 1.087717 17 H 3.547896 5.798529 4.102945 4.702965 2.183467 18 H 2.974433 6.590163 4.612102 5.592637 3.443128 19 H 3.231022 6.815518 5.195608 5.495513 3.848237 20 H 3.483133 5.843317 4.806656 4.077210 3.084590 21 H 5.158934 6.639761 5.859690 4.596212 2.131590 22 H 4.922443 7.504558 6.366068 5.642330 3.315367 23 H 4.511068 7.932326 6.283494 6.396676 3.453002 11 12 13 14 15 11 C 0.000000 12 C 1.341208 0.000000 13 C 2.494622 1.499274 0.000000 14 C 2.890211 2.545941 1.539537 0.000000 15 C 2.435442 2.833673 2.554328 1.501679 0.000000 16 H 2.184127 3.385243 3.978143 3.496929 2.132262 17 H 1.088111 2.131799 3.497322 3.968334 3.383234 18 H 2.128477 1.087605 2.194657 3.503811 3.920268 19 H 3.314887 2.145729 1.106791 2.178955 3.441694 20 H 3.448373 3.095416 2.184851 1.114269 2.129155 21 H 3.443443 3.919582 3.508268 2.196717 1.087635 22 H 3.839742 3.429814 2.172819 1.109010 2.147058 23 H 3.085366 2.124508 1.112623 2.179984 3.093901 16 17 18 19 20 16 H 0.000000 17 H 2.455135 0.000000 18 H 4.300424 2.500835 0.000000 19 H 4.932296 4.221667 2.436741 0.000000 20 H 4.026726 4.452065 3.946117 2.349845 0.000000 21 H 2.507013 4.302635 5.006387 4.334652 2.626982 22 H 4.225978 4.924711 4.324444 2.688730 1.769425 23 H 4.459956 4.029982 2.620828 1.766979 3.036831 21 22 23 21 H 0.000000 22 H 2.434954 0.000000 23 H 3.936902 2.335590 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.254431 0.124078 0.352064 2 6 0 1.286273 0.560302 -0.734628 3 6 0 1.408959 -0.779678 -0.653814 4 1 0 3.303259 0.193630 1.446133 5 1 0 0.549612 1.246544 -1.101378 6 1 0 0.817690 -1.620116 -0.945561 7 1 0 4.209838 0.178169 -0.184888 8 8 0 2.599354 -1.130930 -0.000138 9 8 0 2.389617 1.191221 -0.138633 10 6 0 -1.477588 0.690875 1.408688 11 6 0 -1.375810 -0.765427 1.313021 12 6 0 -1.853662 -1.416264 0.242083 13 6 0 -2.532532 -0.716109 -0.896662 14 6 0 -2.235848 0.793070 -0.963981 15 6 0 -1.896156 1.414629 0.360147 16 1 0 -1.202175 1.144542 2.358142 17 1 0 -0.896593 -1.281914 2.142224 18 1 0 -1.802436 -2.499105 0.154244 19 1 0 -2.253656 -1.195547 -1.854448 20 1 0 -1.386820 0.979984 -1.660981 21 1 0 -1.984090 2.498039 0.398099 22 1 0 -3.106015 1.315616 -1.410812 23 1 0 -3.628774 -0.875029 -0.792122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9585530 0.6208769 0.5853599 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 352.4269183908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.007854 0.001539 0.001540 Ang= 0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.576246168299E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9984 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 -0.000057399 0.000025983 -0.000136551 2 6 0.000429599 -0.003466437 0.001367521 3 6 -0.001670690 0.003824544 0.000371816 4 1 0.000035962 0.000008383 -0.000002813 5 1 0.001649531 -0.000334942 -0.000167817 6 1 0.000841796 -0.000580983 -0.000017755 7 1 -0.000045534 0.000027267 -0.000000866 8 8 0.000035244 0.000403696 -0.000562708 9 8 -0.000216023 0.000039226 -0.000695886 10 6 -0.000196611 0.000046401 0.000375215 11 6 0.000379157 -0.000184756 0.000629440 12 6 0.000297440 -0.002329423 -0.000285869 13 6 -0.000323647 0.000375878 0.000815492 14 6 -0.000365099 0.001310847 -0.001303461 15 6 -0.000120022 0.001187001 -0.001049000 16 1 -0.000135605 0.000092351 0.000075822 17 1 -0.000060771 -0.000095973 -0.000009623 18 1 0.000159517 -0.000376489 0.000087104 19 1 -0.000009257 0.000381587 -0.000694976 20 1 -0.000706836 -0.000483870 0.000702130 21 1 0.000076507 0.000034252 0.000380845 22 1 0.000021189 -0.000049779 -0.000063406 23 1 -0.000018450 0.000145235 0.000185346 ------------------------------------------------------------------- Cartesian Forces: Max 0.003824544 RMS 0.000869812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002711249 RMS 0.000354938 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00415 -0.00024 0.00479 0.00525 0.00573 Eigenvalues --- 0.00632 0.00813 0.00889 0.01026 0.01281 Eigenvalues --- 0.01444 0.01474 0.01541 0.01677 0.01752 Eigenvalues --- 0.02088 0.02298 0.02309 0.02695 0.02947 Eigenvalues --- 0.03060 0.03192 0.04065 0.04599 0.04714 Eigenvalues --- 0.04940 0.05472 0.05672 0.05745 0.05994 Eigenvalues --- 0.06613 0.07258 0.08282 0.08582 0.08899 Eigenvalues --- 0.10095 0.10198 0.11000 0.12941 0.19471 Eigenvalues --- 0.20708 0.21245 0.22756 0.22805 0.23579 Eigenvalues --- 0.23994 0.25042 0.25196 0.26278 0.26513 Eigenvalues --- 0.26736 0.27659 0.28425 0.29208 0.30384 Eigenvalues --- 0.31908 0.32472 0.33266 0.38832 0.42139 Eigenvalues --- 0.57104 0.58791 0.67653 Eigenvectors required to have negative eigenvalues: R14 D33 D74 D77 D71 1 -0.31933 -0.21266 0.20065 0.19672 0.19300 D75 D78 D73 D72 D76 1 0.18999 0.18606 0.18418 0.18234 0.18025 RFO step: Lambda0=1.923586628D-04 Lambda=-3.74814578D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.556 Iteration 1 RMS(Cart)= 0.03409304 RMS(Int)= 0.00114309 Iteration 2 RMS(Cart)= 0.00124772 RMS(Int)= 0.00052813 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00052813 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07372 0.00000 0.00000 -0.00001 -0.00001 2.07371 R2 2.07358 -0.00003 0.00000 0.00001 0.00001 2.07358 R3 2.75681 -0.00047 0.00000 0.00022 0.00014 2.75695 R4 2.75633 -0.00057 0.00000 0.00011 0.00009 2.75643 R5 2.54737 -0.00271 0.00000 -0.00029 -0.00002 2.54735 R6 2.02483 -0.00061 0.00000 0.00157 0.00135 2.02618 R7 2.65279 -0.00028 0.00000 -0.00069 -0.00062 2.65216 R8 6.56153 0.00013 0.00000 0.07497 0.07545 6.63698 R9 2.01861 0.00017 0.00000 -0.00033 -0.00039 2.01822 R10 2.65082 -0.00007 0.00000 0.00035 0.00033 2.65115 R11 5.39354 0.00020 0.00000 0.09360 0.09218 5.48572 R12 3.84223 0.00075 0.00000 0.12257 0.12343 3.96566 R13 5.53796 0.00007 0.00000 0.07141 0.07210 5.61006 R14 6.10575 -0.00009 0.00000 0.20138 0.20049 6.30624 R15 2.76464 0.00093 0.00000 -0.00037 -0.00030 2.76434 R16 2.53425 0.00082 0.00000 0.00027 0.00026 2.53451 R17 2.05549 0.00004 0.00000 0.00005 0.00005 2.05554 R18 2.53452 0.00073 0.00000 -0.00038 -0.00034 2.53417 R19 2.05623 0.00001 0.00000 0.00010 0.00010 2.05633 R20 2.83322 0.00124 0.00000 -0.00109 -0.00089 2.83233 R21 2.05528 0.00036 0.00000 0.00015 0.00015 2.05542 R22 2.90930 0.00070 0.00000 0.00022 0.00013 2.90943 R23 2.09153 0.00052 0.00000 0.00151 0.00108 2.09261 R24 2.10255 0.00004 0.00000 0.00009 0.00009 2.10264 R25 2.83776 -0.00001 0.00000 0.00058 0.00082 2.83858 R26 2.10566 -0.00062 0.00000 -0.00486 -0.00362 2.10204 R27 2.09573 -0.00003 0.00000 0.00053 0.00053 2.09626 R28 2.05533 0.00008 0.00000 0.00020 0.00020 2.05554 A1 2.03310 -0.00001 0.00000 0.00001 0.00001 2.03310 A2 1.89147 0.00021 0.00000 -0.00019 -0.00018 1.89129 A3 1.89170 0.00019 0.00000 0.00008 0.00003 1.89173 A4 1.89151 0.00010 0.00000 0.00023 0.00023 1.89174 A5 1.89184 0.00005 0.00000 -0.00028 -0.00023 1.89161 A6 1.85661 -0.00061 0.00000 0.00017 0.00015 1.85677 A7 2.37421 0.00004 0.00000 -0.00280 -0.00277 2.37143 A8 1.92813 0.00035 0.00000 0.00145 0.00114 1.92926 A9 1.88504 0.00017 0.00000 0.00958 0.00950 1.89454 A10 1.97995 -0.00038 0.00000 0.00150 0.00174 1.98169 A11 2.06682 0.00001 0.00000 -0.02715 -0.02617 2.04065 A12 2.36791 0.00070 0.00000 0.00030 0.00013 2.36804 A13 1.93273 0.00005 0.00000 -0.00107 -0.00091 1.93182 A14 1.98230 -0.00074 0.00000 0.00080 0.00082 1.98312 A15 2.29832 -0.00002 0.00000 0.06826 0.06634 2.36466 A16 0.83999 -0.00017 0.00000 -0.01895 -0.01821 0.82178 A17 1.91680 -0.00009 0.00000 -0.00775 -0.00823 1.90858 A18 2.09394 -0.00040 0.00000 -0.04271 -0.04245 2.05150 A19 0.70495 0.00027 0.00000 -0.02066 -0.02044 0.68451 A20 1.85266 0.00014 0.00000 0.00022 0.00020 1.85286 A21 1.85461 0.00008 0.00000 -0.00076 -0.00057 1.85404 A22 2.10343 0.00032 0.00000 0.00214 0.00195 2.10538 A23 2.04277 -0.00006 0.00000 -0.00096 -0.00086 2.04190 A24 2.13699 -0.00026 0.00000 -0.00118 -0.00108 2.13590 A25 2.10653 -0.00013 0.00000 0.00116 0.00110 2.10763 A26 2.04126 0.00017 0.00000 -0.00057 -0.00054 2.04072 A27 2.13539 -0.00003 0.00000 -0.00059 -0.00056 2.13482 A28 1.60338 0.00006 0.00000 -0.03266 -0.03226 1.57112 A29 1.70866 -0.00035 0.00000 0.04794 0.04748 1.75614 A30 1.42536 0.00034 0.00000 -0.01327 -0.01312 1.41224 A31 2.14264 -0.00052 0.00000 0.00056 0.00074 2.14339 A32 2.13039 0.00015 0.00000 0.00042 0.00011 2.13050 A33 2.00969 0.00037 0.00000 -0.00097 -0.00085 2.00884 A34 1.98640 0.00044 0.00000 0.00393 0.00354 1.98994 A35 1.91866 -0.00002 0.00000 -0.00176 -0.00161 1.91706 A36 1.88396 -0.00008 0.00000 -0.00084 -0.00064 1.88331 A37 1.91584 -0.00048 0.00000 0.00022 0.00031 1.91615 A38 1.91134 0.00003 0.00000 -0.00195 -0.00172 1.90962 A39 1.84180 0.00011 0.00000 0.00008 -0.00018 1.84162 A40 1.99411 -0.00010 0.00000 0.00455 0.00448 1.99859 A41 1.91625 -0.00015 0.00000 -0.00113 -0.00054 1.91572 A42 1.90530 0.00018 0.00000 -0.00059 -0.00073 1.90458 A43 1.88575 -0.00001 0.00000 0.00257 0.00182 1.88757 A44 1.91531 -0.00002 0.00000 -0.00410 -0.00391 1.91139 A45 1.84086 0.00011 0.00000 -0.00179 -0.00161 1.83925 A46 1.39760 0.00000 0.00000 -0.02250 -0.02225 1.37535 A47 1.39740 -0.00003 0.00000 0.02088 0.02004 1.41744 A48 1.90731 0.00010 0.00000 0.00464 0.00487 1.91218 A49 1.67210 -0.00013 0.00000 -0.02077 -0.02139 1.65071 A50 1.28485 0.00006 0.00000 0.00427 0.00421 1.28907 A51 1.71713 0.00017 0.00000 0.01952 0.01996 1.73709 A52 2.13726 -0.00004 0.00000 -0.00060 -0.00055 2.13671 A53 2.13594 -0.00007 0.00000 0.00056 0.00070 2.13664 A54 2.00952 0.00012 0.00000 0.00009 -0.00011 2.00941 A55 1.62383 -0.00011 0.00000 -0.00715 -0.00742 1.61641 A56 2.18403 0.00011 0.00000 -0.01589 -0.01806 2.16597 D1 2.02361 -0.00008 0.00000 0.00023 0.00028 2.02389 D2 -2.03833 0.00011 0.00000 0.00027 0.00033 -2.03800 D3 -0.00726 -0.00010 0.00000 0.00014 0.00026 -0.00701 D4 -2.02344 0.00009 0.00000 -0.00018 -0.00016 -2.02360 D5 2.03812 -0.00006 0.00000 -0.00006 -0.00003 2.03809 D6 0.00728 0.00011 0.00000 -0.00028 -0.00027 0.00701 D7 0.02386 -0.00001 0.00000 -0.00262 -0.00100 0.02286 D8 -3.09131 -0.00039 0.00000 -0.00455 -0.00302 -3.09433 D9 3.11518 0.00040 0.00000 0.00170 0.00201 3.11719 D10 0.00001 0.00002 0.00000 -0.00023 -0.00002 -0.00001 D11 0.82951 -0.00002 0.00000 0.02865 0.02798 0.85749 D12 -2.28566 -0.00039 0.00000 0.02672 0.02596 -2.25970 D13 0.22189 0.00017 0.00000 0.07302 0.07426 0.29615 D14 -2.86837 -0.00026 0.00000 0.06862 0.07121 -2.79716 D15 -0.00467 -0.00009 0.00000 0.00031 0.00018 -0.00448 D16 3.09889 0.00023 0.00000 0.00344 0.00233 3.10122 D17 2.18142 0.00049 0.00000 -0.00759 -0.00710 2.17432 D18 0.93209 0.00021 0.00000 -0.04437 -0.04458 0.88751 D19 -1.26203 0.00024 0.00000 -0.04429 -0.04451 -1.30654 D20 3.04363 0.00013 0.00000 -0.05057 -0.05053 2.99310 D21 -1.27481 -0.00045 0.00000 -0.03332 -0.03388 -1.30869 D22 2.81425 -0.00041 0.00000 -0.03324 -0.03381 2.78045 D23 0.83673 -0.00052 0.00000 -0.03952 -0.03983 0.79691 D24 -0.97219 -0.00031 0.00000 0.02146 0.02228 -0.94990 D25 -0.21491 0.00000 0.00000 -0.00235 -0.00161 -0.21651 D26 2.14245 0.00008 0.00000 0.02341 0.02433 2.16678 D27 2.89973 0.00039 0.00000 -0.00041 0.00044 2.90017 D28 0.00464 0.00005 0.00000 0.00005 -0.00016 0.00449 D29 -3.11680 -0.00025 0.00000 -0.00142 -0.00169 -3.11850 D30 2.32863 -0.00005 0.00000 0.03442 0.03460 2.36324 D31 0.19645 -0.00004 0.00000 0.02943 0.02935 0.22580 D32 -1.79046 -0.00012 0.00000 0.03421 0.03426 -1.75620 D33 1.27092 0.00019 0.00000 -0.13994 -0.14115 1.12977 D34 -0.31373 -0.00006 0.00000 -0.04557 -0.04462 -0.35834 D35 -0.53649 -0.00003 0.00000 -0.04987 -0.04954 -0.58603 D36 1.61808 -0.00059 0.00000 -0.04917 -0.04938 1.56870 D37 -2.66827 -0.00015 0.00000 -0.05598 -0.05618 -2.72445 D38 -2.51427 0.00051 0.00000 0.00516 0.00548 -2.50879 D39 -0.35969 -0.00005 0.00000 0.00586 0.00564 -0.35406 D40 1.63714 0.00039 0.00000 -0.00095 -0.00116 1.63598 D41 -1.00439 -0.00031 0.00000 -0.03813 -0.03860 -1.04299 D42 0.49263 0.00020 0.00000 -0.01273 -0.01271 0.47992 D43 -0.14641 -0.00010 0.00000 0.01022 0.01023 -0.13617 D44 2.99172 -0.00025 0.00000 0.00947 0.00937 3.00109 D45 2.99359 0.00007 0.00000 0.01041 0.01062 3.00421 D46 -0.15147 -0.00008 0.00000 0.00966 0.00976 -0.14171 D47 -1.28186 0.00028 0.00000 -0.00696 -0.00625 -1.28811 D48 -1.33157 0.00026 0.00000 0.01098 0.01135 -1.32022 D49 -0.03556 0.00025 0.00000 0.00296 0.00281 -0.03275 D50 3.14050 0.00016 0.00000 0.00125 0.00148 -3.14120 D51 1.86142 0.00010 0.00000 -0.00715 -0.00666 1.85476 D52 1.81170 0.00008 0.00000 0.01079 0.01094 1.82264 D53 3.10771 0.00007 0.00000 0.00277 0.00241 3.11011 D54 0.00059 -0.00002 0.00000 0.00106 0.00107 0.00166 D55 1.73741 -0.00060 0.00000 0.03414 0.03384 1.77125 D56 -0.01894 -0.00014 0.00000 -0.00184 -0.00186 -0.02081 D57 -3.12624 -0.00016 0.00000 -0.00210 -0.00212 -3.12836 D58 -1.40053 -0.00044 0.00000 0.03493 0.03475 -1.36578 D59 3.12631 0.00002 0.00000 -0.00105 -0.00095 3.12536 D60 0.01902 0.00000 0.00000 -0.00130 -0.00121 0.01781 D61 -1.37007 0.00052 0.00000 -0.01007 -0.01014 -1.38021 D62 0.78704 0.00019 0.00000 -0.00827 -0.00840 0.77864 D63 2.78768 0.00026 0.00000 -0.00955 -0.00980 2.77788 D64 0.32949 0.00024 0.00000 -0.01749 -0.01735 0.31214 D65 2.48660 -0.00009 0.00000 -0.01569 -0.01561 2.47099 D66 -1.79595 -0.00002 0.00000 -0.01698 -0.01701 -1.81296 D67 -2.84421 0.00027 0.00000 -0.01723 -0.01710 -2.86131 D68 -0.68711 -0.00007 0.00000 -0.01543 -0.01535 -0.70246 D69 1.31353 0.00001 0.00000 -0.01671 -0.01675 1.29678 D70 -0.46725 -0.00017 0.00000 0.02742 0.02722 -0.44003 D71 1.65420 -0.00036 0.00000 0.03309 0.03234 1.68653 D72 -2.61894 -0.00021 0.00000 0.02999 0.02971 -2.58923 D73 -2.62589 -0.00009 0.00000 0.02670 0.02652 -2.59937 D74 -0.50444 -0.00028 0.00000 0.03237 0.03163 -0.47281 D75 1.50561 -0.00013 0.00000 0.02928 0.02900 1.53461 D76 1.64294 0.00004 0.00000 0.02758 0.02753 1.67048 D77 -2.51879 -0.00015 0.00000 0.03326 0.03265 -2.48615 D78 -0.50874 0.00000 0.00000 0.03016 0.03002 -0.47872 D79 -0.69086 -0.00021 0.00000 0.02923 0.02883 -0.66203 D80 1.50690 -0.00001 0.00000 0.03317 0.03243 1.53934 D81 -2.71821 -0.00016 0.00000 0.03103 0.03046 -2.68775 D82 1.59317 -0.00020 0.00000 -0.03476 -0.03473 1.55844 D83 1.85548 -0.00030 0.00000 -0.04468 -0.04518 1.81029 D84 0.34677 -0.00019 0.00000 -0.02210 -0.02178 0.32499 D85 -2.82697 -0.00010 0.00000 -0.02050 -0.02052 -2.84750 D86 -0.54499 0.00006 0.00000 -0.03827 -0.03844 -0.58343 D87 -0.28269 -0.00004 0.00000 -0.04820 -0.04889 -0.33157 D88 -1.79139 0.00007 0.00000 -0.02562 -0.02549 -1.81688 D89 1.31805 0.00016 0.00000 -0.02402 -0.02423 1.29382 D90 -2.54375 -0.00005 0.00000 -0.03542 -0.03548 -2.57922 D91 -2.28144 -0.00015 0.00000 -0.04534 -0.04593 -2.32737 D92 2.49304 -0.00004 0.00000 -0.02276 -0.02253 2.47052 D93 -0.68070 0.00004 0.00000 -0.02116 -0.02127 -0.70197 D94 -1.70785 0.00026 0.00000 0.06650 0.06589 -1.64196 D95 0.47727 0.00003 0.00000 0.07316 0.07236 0.54964 D96 2.52466 0.00006 0.00000 0.06874 0.06789 2.59256 Item Value Threshold Converged? Maximum Force 0.002711 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.137739 0.001800 NO RMS Displacement 0.033935 0.001200 NO Predicted change in Energy=-8.851570D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.368404 0.078774 -0.099479 2 6 0 1.278730 0.572101 -0.894132 3 6 0 1.404529 -0.769908 -0.911230 4 1 0 3.558600 0.082154 0.981266 5 1 0 0.502483 1.275325 -1.123366 6 1 0 0.777329 -1.592817 -1.175907 7 1 0 4.246538 0.169079 -0.751230 8 8 0 2.668167 -1.155236 -0.439063 9 8 0 2.451805 1.170470 -0.408783 10 6 0 -1.156950 0.559633 1.630080 11 6 0 -1.115335 -0.880795 1.378505 12 6 0 -1.770594 -1.414352 0.337204 13 6 0 -2.596572 -0.595711 -0.608311 14 6 0 -2.292372 0.912807 -0.561194 15 6 0 -1.718972 1.392505 0.741665 16 1 0 -0.716340 0.911260 2.560353 17 1 0 -0.529821 -1.484831 2.068731 18 1 0 -1.764133 -2.483474 0.137235 19 1 0 -2.468237 -0.971910 -1.641875 20 1 0 -1.578964 1.178142 -1.372352 21 1 0 -1.765571 2.467822 0.898846 22 1 0 -3.219578 1.477790 -0.788374 23 1 0 -3.668129 -0.764798 -0.360900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289450 0.000000 3 C 2.288232 1.348000 0.000000 4 H 1.097358 2.992486 2.991249 0.000000 5 H 3.270105 1.072209 2.245365 3.897818 0.000000 6 H 3.265974 2.240015 1.067996 3.897999 2.881760 7 H 1.097294 2.998455 2.997384 1.866107 3.921762 8 O 1.458914 2.263033 1.402926 2.083588 3.326573 9 O 1.458638 1.403465 2.261483 2.083666 2.078817 10 C 4.868412 3.507755 3.845402 4.783865 3.293539 11 C 4.817585 3.606569 3.406597 4.788605 3.677710 12 C 5.369303 3.841947 3.472075 5.572670 3.812414 13 C 6.024515 4.057517 4.016331 6.393152 3.656527 14 C 5.740486 3.602735 4.076902 6.107621 2.873790 15 C 5.321166 3.512139 4.142988 5.443087 2.902918 16 H 4.944985 4.003599 4.401852 4.632067 3.897160 17 H 4.726749 4.034896 3.623948 4.511453 4.344375 18 H 5.741436 4.433878 3.751801 5.968779 4.566753 19 H 6.127749 4.121025 3.946260 6.656927 3.760863 20 H 5.225444 2.960135 3.592877 5.756324 2.098537 21 H 5.749948 4.009526 4.879427 5.834809 3.264270 22 H 6.770032 4.589797 5.142918 7.143047 3.742585 23 H 7.091739 5.151995 5.102426 7.398942 4.705046 6 7 8 9 10 6 H 0.000000 7 H 3.914083 0.000000 8 O 2.075979 2.083870 0.000000 9 O 3.320860 2.083536 2.335946 0.000000 10 C 4.030886 5.917843 4.674789 4.189654 0.000000 11 C 3.257940 5.864102 4.206395 4.486266 1.462825 12 C 2.968715 6.316472 4.513572 5.006641 2.438176 13 C 3.563648 6.887197 5.297092 5.352132 2.901331 14 C 4.009873 6.583813 5.375748 4.753612 2.493110 15 C 4.338289 6.269994 5.208848 4.332230 1.341203 16 H 4.739313 6.012285 4.972101 4.349724 1.087744 17 H 3.499712 5.788023 4.077351 4.698808 2.183012 18 H 2.996104 6.629750 4.662791 5.605674 3.443510 19 H 3.337117 6.869011 5.278543 5.506099 3.843278 20 H 3.642653 5.944786 4.934958 4.144348 3.094390 21 H 5.221085 6.644729 5.880016 4.602094 2.132207 22 H 5.055103 7.580039 6.459132 5.692374 3.308529 23 H 4.594774 7.979125 6.348795 6.418812 3.467584 11 12 13 14 15 11 C 0.000000 12 C 1.341027 0.000000 13 C 2.494549 1.498803 0.000000 14 C 2.892206 2.548536 1.539605 0.000000 15 C 2.436768 2.836317 2.558440 1.502111 0.000000 16 H 2.183443 3.385604 3.980787 3.496846 2.131782 17 H 1.088163 2.131354 3.496934 3.971368 3.384413 18 H 2.128443 1.087682 2.193728 3.507358 3.923084 19 H 3.310792 2.144579 1.107362 2.179669 3.439930 20 H 3.467188 3.111323 2.183080 1.112354 2.129466 21 H 3.444723 3.922593 3.513875 2.197114 1.087743 22 H 3.832249 3.425049 2.172548 1.109292 2.144787 23 H 3.091237 2.123655 1.112672 2.178803 3.109472 16 17 18 19 20 16 H 0.000000 17 H 2.453107 0.000000 18 H 4.300418 2.500299 0.000000 19 H 4.926885 4.217718 2.438405 0.000000 20 H 4.035037 4.475845 3.964918 2.342258 0.000000 21 H 2.506866 4.303391 5.009529 4.333677 2.618480 22 H 4.219139 4.916805 4.320495 2.700742 1.767041 23 H 4.478387 4.033675 2.612888 1.767352 3.026989 21 22 23 21 H 0.000000 22 H 2.437420 0.000000 23 H 3.956832 2.326614 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.266243 0.154529 0.348194 2 6 0 1.296448 0.536764 -0.754252 3 6 0 1.440590 -0.799320 -0.648386 4 1 0 3.309127 0.245060 1.440970 5 1 0 0.549188 1.202103 -1.139686 6 1 0 0.865336 -1.654462 -0.928437 7 1 0 4.222907 0.215108 -0.185826 8 8 0 2.633977 -1.117832 0.016879 9 8 0 2.385724 1.197695 -0.165727 10 6 0 -1.456570 0.660829 1.415965 11 6 0 -1.363005 -0.793270 1.286742 12 6 0 -1.865197 -1.420091 0.212846 13 6 0 -2.566763 -0.695696 -0.895968 14 6 0 -2.291033 0.818677 -0.928038 15 6 0 -1.904477 1.409929 0.397607 16 1 0 -1.149773 1.092806 2.365944 17 1 0 -0.868069 -1.328892 2.094359 18 1 0 -1.818170 -2.500943 0.100594 19 1 0 -2.295620 -1.146820 -1.870247 20 1 0 -1.478361 1.037686 -1.655314 21 1 0 -1.985591 2.492745 0.461750 22 1 0 -3.186370 1.342859 -1.320638 23 1 0 -3.659620 -0.870264 -0.780957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9659866 0.6134296 0.5778337 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 351.7851731047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005284 -0.002438 -0.001381 Ang= -0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.576671836826E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9984 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 -0.000054280 -0.000045822 -0.000121564 2 6 -0.000465367 -0.003110644 0.001118426 3 6 -0.001462806 0.003968839 0.000291226 4 1 0.000037042 0.000013414 -0.000001418 5 1 0.002088038 -0.000475052 0.000148510 6 1 0.000858995 -0.000622555 0.000050253 7 1 -0.000049413 -0.000002203 -0.000003555 8 8 0.000068276 0.000308601 -0.000541841 9 8 -0.000286213 -0.000056100 -0.000695519 10 6 -0.000256421 0.000362663 0.000392926 11 6 0.000542443 -0.000126010 0.000640143 12 6 0.000314737 -0.002259613 -0.000307251 13 6 -0.000571920 0.000326086 0.000723813 14 6 -0.000614622 0.001618638 -0.000812734 15 6 -0.000038627 0.000346249 -0.001286922 16 1 -0.000098047 0.000107803 0.000111184 17 1 -0.000033170 -0.000092349 0.000013004 18 1 0.000165193 -0.000375940 0.000111298 19 1 -0.000030658 0.000535791 -0.000506883 20 1 -0.000084353 -0.000316795 0.000296093 21 1 0.000084592 -0.000086016 0.000358306 22 1 -0.000069003 -0.000080256 -0.000120853 23 1 -0.000044415 0.000061270 0.000143358 ------------------------------------------------------------------- Cartesian Forces: Max 0.003968839 RMS 0.000849255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002731680 RMS 0.000356351 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00325 0.00022 0.00466 0.00525 0.00563 Eigenvalues --- 0.00663 0.00816 0.00876 0.01037 0.01266 Eigenvalues --- 0.01442 0.01499 0.01638 0.01720 0.01793 Eigenvalues --- 0.02073 0.02303 0.02319 0.02675 0.02954 Eigenvalues --- 0.03097 0.03184 0.04065 0.04619 0.04709 Eigenvalues --- 0.05024 0.05530 0.05678 0.05749 0.05958 Eigenvalues --- 0.06551 0.07258 0.08482 0.08584 0.08899 Eigenvalues --- 0.10092 0.10194 0.11008 0.12961 0.19622 Eigenvalues --- 0.20780 0.21305 0.22778 0.22854 0.23591 Eigenvalues --- 0.24000 0.25040 0.25196 0.26283 0.26518 Eigenvalues --- 0.26741 0.27658 0.28430 0.29268 0.30401 Eigenvalues --- 0.31930 0.32481 0.33278 0.38855 0.42135 Eigenvalues --- 0.57178 0.58776 0.67639 Eigenvectors required to have negative eigenvalues: R14 R8 R12 D77 D78 1 -0.43874 -0.21592 0.20506 0.18536 0.18523 D76 D74 D75 D73 D71 1 0.18336 0.18022 0.18010 0.17823 0.17052 RFO step: Lambda0=3.632804933D-05 Lambda=-2.34658249D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01373668 RMS(Int)= 0.00024560 Iteration 2 RMS(Cart)= 0.00021307 RMS(Int)= 0.00008603 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00008603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07371 0.00001 0.00000 0.00011 0.00011 2.07382 R2 2.07358 -0.00004 0.00000 -0.00002 -0.00002 2.07357 R3 2.75695 -0.00053 0.00000 -0.00175 -0.00176 2.75519 R4 2.75643 -0.00048 0.00000 -0.00152 -0.00152 2.75491 R5 2.54735 -0.00273 0.00000 -0.00631 -0.00630 2.54105 R6 2.02618 -0.00109 0.00000 -0.01154 -0.01158 2.01460 R7 2.65216 -0.00033 0.00000 0.00243 0.00243 2.65460 R8 6.63698 -0.00014 0.00000 -0.00287 -0.00275 6.63423 R9 2.01822 0.00018 0.00000 0.00061 0.00061 2.01883 R10 2.65115 -0.00006 0.00000 0.00198 0.00197 2.65312 R11 5.48572 0.00031 0.00000 0.04662 0.04656 5.53228 R12 3.96566 0.00062 0.00000 0.11879 0.11878 4.08444 R13 5.61006 0.00002 0.00000 0.01278 0.01270 5.62276 R14 6.30624 -0.00004 0.00000 0.04287 0.04293 6.34917 R15 2.76434 0.00081 0.00000 0.00093 0.00094 2.76527 R16 2.53451 0.00059 0.00000 0.00128 0.00128 2.53578 R17 2.05554 0.00009 0.00000 0.00051 0.00051 2.05605 R18 2.53417 0.00079 0.00000 0.00120 0.00120 2.53537 R19 2.05633 0.00004 0.00000 0.00018 0.00018 2.05651 R20 2.83233 0.00135 0.00000 0.00743 0.00740 2.83973 R21 2.05542 0.00035 0.00000 0.00001 0.00001 2.05543 R22 2.90943 0.00072 0.00000 0.00490 0.00490 2.91434 R23 2.09261 0.00033 0.00000 0.00233 0.00235 2.09496 R24 2.10264 0.00007 0.00000 -0.00053 -0.00053 2.10211 R25 2.83858 -0.00028 0.00000 -0.00361 -0.00369 2.83489 R26 2.10204 -0.00010 0.00000 0.00195 0.00194 2.10399 R27 2.09626 0.00004 0.00000 0.00011 0.00011 2.09637 R28 2.05554 -0.00004 0.00000 0.00026 0.00026 2.05579 A1 2.03310 -0.00001 0.00000 -0.00035 -0.00035 2.03275 A2 1.89129 0.00021 0.00000 0.00144 0.00142 1.89271 A3 1.89173 0.00019 0.00000 0.00092 0.00090 1.89263 A4 1.89174 0.00007 0.00000 -0.00036 -0.00033 1.89141 A5 1.89161 0.00007 0.00000 0.00032 0.00035 1.89196 A6 1.85677 -0.00060 0.00000 -0.00221 -0.00221 1.85456 A7 2.37143 0.00027 0.00000 0.01695 0.01665 2.38809 A8 1.92926 0.00024 0.00000 -0.00079 -0.00082 1.92845 A9 1.89454 0.00020 0.00000 0.00116 0.00113 1.89566 A10 1.98169 -0.00050 0.00000 -0.01515 -0.01514 1.96655 A11 2.04065 0.00002 0.00000 -0.00053 -0.00052 2.04013 A12 2.36804 0.00064 0.00000 0.01308 0.01302 2.38106 A13 1.93182 0.00018 0.00000 0.00018 0.00020 1.93202 A14 1.98312 -0.00082 0.00000 -0.01315 -0.01313 1.96999 A15 2.36466 -0.00009 0.00000 -0.00902 -0.00923 2.35543 A16 0.82178 -0.00016 0.00000 -0.00957 -0.00960 0.81218 A17 1.90858 -0.00013 0.00000 -0.00907 -0.00908 1.89950 A18 2.05150 -0.00045 0.00000 -0.02473 -0.02476 2.02673 A19 0.68451 0.00027 0.00000 -0.00248 -0.00249 0.68202 A20 1.85286 0.00006 0.00000 0.00123 0.00122 1.85408 A21 1.85404 0.00012 0.00000 0.00154 0.00155 1.85559 A22 2.10538 0.00030 0.00000 0.00231 0.00225 2.10763 A23 2.04190 -0.00005 0.00000 -0.00010 -0.00007 2.04183 A24 2.13590 -0.00025 0.00000 -0.00221 -0.00218 2.13372 A25 2.10763 -0.00023 0.00000 0.00074 0.00070 2.10834 A26 2.04072 0.00019 0.00000 0.00009 0.00011 2.04084 A27 2.13482 0.00003 0.00000 -0.00083 -0.00081 2.13401 A28 1.57112 0.00009 0.00000 -0.01247 -0.01244 1.55868 A29 1.75614 -0.00036 0.00000 0.01289 0.01286 1.76899 A30 1.41224 0.00031 0.00000 0.00137 0.00135 1.41359 A31 2.14339 -0.00048 0.00000 -0.00490 -0.00489 2.13850 A32 2.13050 0.00013 0.00000 0.00223 0.00223 2.13273 A33 2.00884 0.00035 0.00000 0.00268 0.00266 2.01150 A34 1.98994 0.00036 0.00000 0.00910 0.00903 1.99896 A35 1.91706 0.00001 0.00000 0.00077 0.00077 1.91782 A36 1.88331 -0.00005 0.00000 -0.00135 -0.00137 1.88194 A37 1.91615 -0.00049 0.00000 -0.01044 -0.01034 1.90581 A38 1.90962 0.00009 0.00000 0.00047 0.00045 1.91006 A39 1.84162 0.00008 0.00000 0.00105 0.00105 1.84267 A40 1.99859 -0.00019 0.00000 -0.00301 -0.00315 1.99544 A41 1.91572 -0.00007 0.00000 -0.00155 -0.00122 1.91450 A42 1.90458 0.00014 0.00000 -0.00057 -0.00059 1.90399 A43 1.88757 -0.00005 0.00000 0.00204 0.00184 1.88940 A44 1.91139 0.00006 0.00000 0.00164 0.00175 1.91315 A45 1.83925 0.00013 0.00000 0.00187 0.00179 1.84104 A46 1.37535 0.00006 0.00000 -0.00958 -0.00953 1.36582 A47 1.41744 -0.00001 0.00000 0.01846 0.01839 1.43583 A48 1.91218 0.00007 0.00000 0.00134 0.00127 1.91345 A49 1.65071 -0.00013 0.00000 -0.00751 -0.00763 1.64309 A50 1.28907 0.00014 0.00000 0.01768 0.01761 1.30667 A51 1.73709 0.00013 0.00000 0.00066 0.00077 1.73786 A52 2.13671 0.00019 0.00000 0.00520 0.00523 2.14193 A53 2.13664 -0.00022 0.00000 -0.00606 -0.00606 2.13058 A54 2.00941 0.00004 0.00000 0.00112 0.00105 2.01046 A55 1.61641 -0.00006 0.00000 0.00215 0.00202 1.61842 A56 2.16597 0.00007 0.00000 -0.02040 -0.02035 2.14562 D1 2.02389 -0.00008 0.00000 -0.00468 -0.00467 2.01923 D2 -2.03800 0.00009 0.00000 -0.00438 -0.00437 -2.04237 D3 -0.00701 -0.00009 0.00000 -0.00532 -0.00527 -0.01228 D4 -2.02360 0.00008 0.00000 0.00430 0.00428 -2.01932 D5 2.03809 -0.00008 0.00000 0.00389 0.00387 2.04197 D6 0.00701 0.00011 0.00000 0.00529 0.00523 0.01224 D7 0.02286 -0.00007 0.00000 -0.02323 -0.02344 -0.00057 D8 -3.09433 -0.00040 0.00000 -0.02969 -0.02998 -3.12432 D9 3.11719 0.00036 0.00000 0.00639 0.00646 3.12365 D10 -0.00001 0.00003 0.00000 -0.00007 -0.00008 -0.00009 D11 0.85749 -0.00001 0.00000 0.00679 0.00689 0.86438 D12 -2.25970 -0.00034 0.00000 0.00033 0.00034 -2.25937 D13 0.29615 0.00006 0.00000 0.05058 0.05075 0.34690 D14 -2.79716 -0.00039 0.00000 0.02002 0.02010 -2.77706 D15 -0.00448 -0.00009 0.00000 -0.00335 -0.00331 -0.00779 D16 3.10122 0.00026 0.00000 0.02000 0.01971 3.12093 D17 2.17432 0.00043 0.00000 -0.00287 -0.00288 2.17144 D18 0.88751 0.00028 0.00000 -0.00662 -0.00672 0.88079 D19 -1.30654 0.00010 0.00000 -0.00883 -0.00890 -1.31544 D20 2.99310 0.00006 0.00000 -0.01591 -0.01599 2.97711 D21 -1.30869 -0.00025 0.00000 -0.00614 -0.00618 -1.31487 D22 2.78045 -0.00043 0.00000 -0.00834 -0.00835 2.77209 D23 0.79691 -0.00047 0.00000 -0.01543 -0.01544 0.78146 D24 -0.94990 -0.00029 0.00000 0.00635 0.00628 -0.94363 D25 -0.21651 -0.00002 0.00000 0.00136 0.00124 -0.21527 D26 2.16678 0.00006 0.00000 0.01309 0.01307 2.17984 D27 2.90017 0.00033 0.00000 0.00810 0.00803 2.90820 D28 0.00449 0.00005 0.00000 0.00345 0.00344 0.00793 D29 -3.11850 -0.00022 0.00000 -0.00183 -0.00181 -3.12031 D30 2.36324 0.00021 0.00000 0.01490 0.01494 2.37818 D31 0.22580 -0.00001 0.00000 0.00886 0.00889 0.23470 D32 -1.75620 -0.00003 0.00000 0.00685 0.00690 -1.74930 D33 1.12977 0.00025 0.00000 -0.05833 -0.05784 1.07193 D34 -0.35834 0.00000 0.00000 -0.01036 -0.01033 -0.36868 D35 -0.58603 -0.00004 0.00000 -0.01590 -0.01590 -0.60193 D36 1.56870 -0.00056 0.00000 -0.02213 -0.02220 1.54650 D37 -2.72445 -0.00013 0.00000 -0.02039 -0.02042 -2.74487 D38 -2.50879 0.00053 0.00000 0.01241 0.01248 -2.49631 D39 -0.35406 0.00001 0.00000 0.00618 0.00617 -0.34788 D40 1.63598 0.00044 0.00000 0.00792 0.00796 1.64394 D41 -1.04299 -0.00030 0.00000 -0.02337 -0.02347 -1.06646 D42 0.47992 0.00019 0.00000 -0.00913 -0.00915 0.47077 D43 -0.13617 -0.00015 0.00000 0.00222 0.00229 -0.13388 D44 3.00109 -0.00027 0.00000 0.00413 0.00417 3.00526 D45 3.00421 0.00003 0.00000 0.00305 0.00314 3.00735 D46 -0.14171 -0.00009 0.00000 0.00497 0.00501 -0.13670 D47 -1.28811 0.00030 0.00000 -0.00517 -0.00513 -1.29324 D48 -1.32022 0.00019 0.00000 -0.00687 -0.00673 -1.32695 D49 -0.03275 0.00026 0.00000 0.00884 0.00881 -0.02394 D50 -3.14120 0.00017 0.00000 -0.00111 -0.00111 3.14087 D51 1.85476 0.00011 0.00000 -0.00605 -0.00602 1.84874 D52 1.82264 0.00000 0.00000 -0.00775 -0.00762 1.81502 D53 3.11011 0.00007 0.00000 0.00795 0.00792 3.11804 D54 0.00166 -0.00002 0.00000 -0.00199 -0.00200 -0.00034 D55 1.77125 -0.00056 0.00000 0.00849 0.00850 1.77975 D56 -0.02081 -0.00011 0.00000 0.00199 0.00197 -0.01883 D57 -3.12836 -0.00015 0.00000 0.00190 0.00185 -3.12650 D58 -1.36578 -0.00043 0.00000 0.00647 0.00653 -1.35925 D59 3.12536 0.00002 0.00000 -0.00003 0.00000 3.12535 D60 0.01781 -0.00002 0.00000 -0.00012 -0.00012 0.01768 D61 -1.38021 0.00052 0.00000 -0.00713 -0.00718 -1.38739 D62 0.77864 0.00014 0.00000 -0.01362 -0.01361 0.76503 D63 2.77788 0.00021 0.00000 -0.01271 -0.01271 2.76517 D64 0.31214 0.00026 0.00000 -0.01498 -0.01506 0.29707 D65 2.47099 -0.00012 0.00000 -0.02147 -0.02150 2.44949 D66 -1.81296 -0.00005 0.00000 -0.02056 -0.02060 -1.83356 D67 -2.86131 0.00029 0.00000 -0.01489 -0.01495 -2.87626 D68 -0.70246 -0.00009 0.00000 -0.02138 -0.02138 -0.72384 D69 1.29678 -0.00002 0.00000 -0.02047 -0.02048 1.27630 D70 -0.44003 -0.00018 0.00000 0.02445 0.02452 -0.41551 D71 1.68653 -0.00043 0.00000 0.02382 0.02378 1.71031 D72 -2.58923 -0.00023 0.00000 0.02489 0.02492 -2.56431 D73 -2.59937 -0.00008 0.00000 0.02489 0.02501 -2.57437 D74 -0.47281 -0.00033 0.00000 0.02426 0.02426 -0.44855 D75 1.53461 -0.00012 0.00000 0.02533 0.02540 1.56002 D76 1.67048 0.00006 0.00000 0.02921 0.02926 1.69973 D77 -2.48615 -0.00019 0.00000 0.02858 0.02851 -2.45763 D78 -0.47872 0.00001 0.00000 0.02965 0.02965 -0.44907 D79 -0.66203 -0.00017 0.00000 0.01609 0.01603 -0.64600 D80 1.53934 -0.00005 0.00000 0.02085 0.02076 1.56010 D81 -2.68775 -0.00015 0.00000 0.01673 0.01669 -2.67106 D82 1.55844 -0.00013 0.00000 -0.02412 -0.02404 1.53440 D83 1.81029 -0.00026 0.00000 -0.02295 -0.02302 1.78727 D84 0.32499 -0.00013 0.00000 -0.02361 -0.02358 0.30142 D85 -2.84750 -0.00006 0.00000 -0.01447 -0.01442 -2.86192 D86 -0.58343 0.00012 0.00000 -0.02161 -0.02169 -0.60512 D87 -0.33157 -0.00001 0.00000 -0.02044 -0.02068 -0.35225 D88 -1.81688 0.00012 0.00000 -0.02109 -0.02123 -1.83811 D89 1.29382 0.00019 0.00000 -0.01196 -0.01207 1.28174 D90 -2.57922 -0.00004 0.00000 -0.02577 -0.02571 -2.60494 D91 -2.32737 -0.00017 0.00000 -0.02460 -0.02470 -2.35207 D92 2.47052 -0.00004 0.00000 -0.02525 -0.02525 2.44526 D93 -0.70197 0.00003 0.00000 -0.01612 -0.01610 -0.71807 D94 -1.64196 0.00032 0.00000 0.02130 0.02132 -1.62064 D95 0.54964 0.00000 0.00000 0.01790 0.01782 0.56746 D96 2.59256 0.00011 0.00000 0.02171 0.02164 2.61420 Item Value Threshold Converged? Maximum Force 0.002732 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.080750 0.001800 NO RMS Displacement 0.013697 0.001200 NO Predicted change in Energy=-1.031840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.370610 0.079668 -0.091130 2 6 0 1.279958 0.563061 -0.894154 3 6 0 1.407752 -0.775496 -0.901697 4 1 0 3.556455 0.090734 0.990381 5 1 0 0.525115 1.273433 -1.143378 6 1 0 0.793689 -1.610150 -1.161656 7 1 0 4.251477 0.166499 -0.739640 8 8 0 2.672992 -1.155832 -0.426674 9 8 0 2.453575 1.166407 -0.412570 10 6 0 -1.147046 0.559116 1.619291 11 6 0 -1.108492 -0.882269 1.369835 12 6 0 -1.771460 -1.418114 0.333786 13 6 0 -2.601954 -0.592656 -0.608056 14 6 0 -2.313879 0.921527 -0.556648 15 6 0 -1.716399 1.393472 0.735931 16 1 0 -0.696861 0.912265 2.544708 17 1 0 -0.520196 -1.486041 2.058076 18 1 0 -1.769723 -2.487534 0.135274 19 1 0 -2.465621 -0.954556 -1.647021 20 1 0 -1.621695 1.200018 -1.383052 21 1 0 -1.757572 2.468121 0.899984 22 1 0 -3.253182 1.476582 -0.757345 23 1 0 -3.672524 -0.774227 -0.366554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291145 0.000000 3 C 2.289352 1.344665 0.000000 4 H 1.097418 2.992826 2.991193 0.000000 5 H 3.260237 1.066081 2.244008 3.891109 0.000000 6 H 3.262213 2.242958 1.068316 3.893218 2.896121 7 H 1.097283 3.001843 3.000064 1.865949 3.908207 8 O 1.457985 2.261344 1.403971 2.083861 3.320899 9 O 1.457834 1.404752 2.259199 2.083672 2.065065 10 C 4.854341 3.493962 3.829304 4.768421 3.307372 11 C 4.808544 3.594345 3.391569 4.780424 3.692148 12 C 5.372596 3.839797 3.470845 5.576238 3.834149 13 C 6.032475 4.060391 4.024600 6.399065 3.680682 14 C 5.765314 3.627406 4.104813 6.127344 2.920270 15 C 5.318625 3.510685 4.140842 5.437358 2.927557 16 H 4.917843 3.981900 4.376716 4.602341 3.902005 17 H 4.712632 4.019332 3.603070 4.499475 4.353927 18 H 5.750200 4.434682 3.755360 5.978866 4.587603 19 H 6.127969 4.110879 3.948492 6.656870 3.763255 20 H 5.277059 3.010701 3.648549 5.803183 2.161394 21 H 5.743280 4.009335 4.877129 5.822287 3.288353 22 H 6.802193 4.626294 5.178513 7.165632 3.803395 23 H 7.100051 5.156915 5.108383 7.405914 4.734610 6 7 8 9 10 6 H 0.000000 7 H 3.910355 0.000000 8 O 2.068425 2.082816 0.000000 9 O 3.320485 2.083084 2.332625 0.000000 10 C 4.025647 5.904469 4.660442 4.178725 0.000000 11 C 3.249085 5.854832 4.195462 4.479103 1.463320 12 C 2.975435 6.319732 4.516664 5.008765 2.439643 13 C 3.587779 6.896604 5.308025 5.356389 2.899036 14 C 4.053690 6.611161 5.403813 4.775913 2.495506 15 C 4.350072 6.268836 5.207433 4.331200 1.341879 16 H 4.724559 5.985746 4.945912 4.328433 1.088016 17 H 3.479709 5.772951 4.059492 4.688592 2.183607 18 H 3.003816 6.638088 4.671930 5.611387 3.445592 19 H 3.359834 6.870190 5.285367 5.497349 3.833880 20 H 3.712161 5.998023 4.990894 4.189366 3.106463 21 H 5.233697 6.640368 5.875624 4.599023 2.129424 22 H 5.105736 7.618171 6.492957 5.725571 3.305443 23 H 4.612809 7.988363 6.357264 6.426295 3.478422 11 12 13 14 15 11 C 0.000000 12 C 1.341662 0.000000 13 C 2.495267 1.502720 0.000000 14 C 2.901375 2.561447 1.542200 0.000000 15 C 2.439341 2.840735 2.556407 1.500158 0.000000 16 H 2.184060 3.387272 3.979207 3.497605 2.131359 17 H 1.088259 2.131538 3.498587 3.981264 3.386822 18 H 2.130315 1.087689 2.199025 3.520874 3.927574 19 H 3.308843 2.149498 1.108605 2.175230 3.428269 20 H 3.489654 3.134419 2.185225 1.113383 2.129902 21 H 3.444877 3.927289 3.515043 2.196181 1.087878 22 H 3.832593 3.430063 2.174426 1.109349 2.144407 23 H 3.098545 2.125819 1.112389 2.181199 3.121028 16 17 18 19 20 16 H 0.000000 17 H 2.453547 0.000000 18 H 4.302911 2.502294 0.000000 19 H 4.917736 4.218400 2.451707 0.000000 20 H 4.045420 4.502175 3.990647 2.328965 0.000000 21 H 2.500182 4.302055 5.014324 4.324729 2.615110 22 H 4.213880 4.916598 4.325694 2.705957 1.769109 23 H 4.491578 4.040133 2.609196 1.768821 3.022716 21 22 23 21 H 0.000000 22 H 2.442692 0.000000 23 H 3.972906 2.322650 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.267989 0.157563 0.345551 2 6 0 1.293913 0.537384 -0.753586 3 6 0 1.440756 -0.795343 -0.651607 4 1 0 3.310304 0.245282 1.438639 5 1 0 0.568148 1.211739 -1.147337 6 1 0 0.878083 -1.659577 -0.930530 7 1 0 4.224920 0.221279 -0.187604 8 8 0 2.638140 -1.113511 0.008829 9 8 0 2.385522 1.198735 -0.166788 10 6 0 -1.441275 0.645152 1.417797 11 6 0 -1.349713 -0.808405 1.276047 12 6 0 -1.863426 -1.427642 0.202409 13 6 0 -2.575052 -0.686590 -0.894221 14 6 0 -2.317921 0.833931 -0.911024 15 6 0 -1.901831 1.405068 0.412285 16 1 0 -1.121370 1.069801 2.367066 17 1 0 -0.848109 -1.350929 2.075027 18 1 0 -1.820365 -2.507616 0.080468 19 1 0 -2.298550 -1.113920 -1.879077 20 1 0 -1.527455 1.072534 -1.657920 21 1 0 -1.979542 2.487036 0.494661 22 1 0 -3.230671 1.352314 -1.269942 23 1 0 -3.665326 -0.876450 -0.781690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9696633 0.6126975 0.5765879 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 351.6742494802 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004301 -0.001476 -0.000450 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.577362046570E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 0.9984 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 0.000067058 0.000044688 -0.000149450 2 6 0.002065793 -0.000454482 0.000768519 3 6 -0.000582124 -0.000463879 0.000088986 4 1 0.000004873 0.000002631 -0.000008727 5 1 -0.001168365 0.000681900 -0.000142115 6 1 0.000020907 -0.000032875 0.000017048 7 1 0.000031145 0.000030711 0.000007614 8 8 0.000119578 0.000024017 -0.000118352 9 8 0.000195562 0.000175156 -0.000222980 10 6 -0.000344994 0.000172397 -0.000388610 11 6 -0.000111987 -0.000227989 0.000023136 12 6 -0.000556538 0.000756832 -0.001196038 13 6 0.000496426 -0.000338941 0.000402398 14 6 -0.000000750 -0.000601426 -0.000746727 15 6 0.000125068 0.000441799 0.000452564 16 1 -0.000045369 -0.000025755 -0.000033239 17 1 -0.000031239 0.000005769 -0.000016387 18 1 0.000053509 0.000090600 -0.000043053 19 1 -0.000088794 -0.000034660 0.000320777 20 1 -0.000637656 -0.000440404 0.000777500 21 1 0.000111838 0.000138465 0.000077828 22 1 0.000111746 -0.000106707 -0.000075619 23 1 0.000164313 0.000162151 0.000204928 ------------------------------------------------------------------- Cartesian Forces: Max 0.002065793 RMS 0.000445442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001191519 RMS 0.000199797 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00170 -0.00006 0.00425 0.00518 0.00558 Eigenvalues --- 0.00681 0.00828 0.00869 0.01038 0.01274 Eigenvalues --- 0.01436 0.01500 0.01637 0.01701 0.01822 Eigenvalues --- 0.02056 0.02280 0.02318 0.02672 0.02969 Eigenvalues --- 0.03166 0.03197 0.04075 0.04616 0.04719 Eigenvalues --- 0.05038 0.05531 0.05680 0.05757 0.05952 Eigenvalues --- 0.06542 0.07259 0.08561 0.08597 0.08900 Eigenvalues --- 0.10093 0.10189 0.11024 0.12999 0.19849 Eigenvalues --- 0.20815 0.21381 0.22805 0.22899 0.23615 Eigenvalues --- 0.24007 0.25044 0.25199 0.26285 0.26524 Eigenvalues --- 0.26748 0.27658 0.28438 0.29329 0.30431 Eigenvalues --- 0.31971 0.32495 0.33327 0.38858 0.42143 Eigenvalues --- 0.57191 0.58780 0.67649 Eigenvectors required to have negative eigenvalues: R12 R14 D75 D73 D74 1 0.42124 -0.23729 0.19191 0.19029 0.18998 D78 D76 D77 D72 D70 1 0.18939 0.18777 0.18746 0.17321 0.17159 RFO step: Lambda0=9.677593487D-07 Lambda=-2.62525915D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.02716434 RMS(Int)= 0.00148496 Iteration 2 RMS(Cart)= 0.00136835 RMS(Int)= 0.00028504 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00028504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07382 -0.00001 0.00000 0.00005 0.00005 2.07387 R2 2.07357 0.00002 0.00000 -0.00004 -0.00004 2.07353 R3 2.75519 0.00015 0.00000 -0.00042 -0.00046 2.75473 R4 2.75491 0.00001 0.00000 0.00052 0.00051 2.75542 R5 2.54105 0.00024 0.00000 -0.00023 -0.00004 2.54100 R6 2.01460 0.00119 0.00000 0.00600 0.00597 2.02057 R7 2.65460 0.00010 0.00000 -0.00183 -0.00179 2.65281 R8 6.63423 0.00065 0.00000 0.09543 0.09566 6.72989 R9 2.01883 0.00008 0.00000 -0.00110 -0.00114 2.01768 R10 2.65312 0.00011 0.00000 0.00133 0.00132 2.65444 R11 5.53228 -0.00031 0.00000 0.07921 0.07844 5.61072 R12 4.08444 0.00020 0.00000 0.09594 0.09648 4.18093 R13 5.62276 0.00001 0.00000 0.06844 0.06898 5.69173 R14 6.34917 -0.00001 0.00000 0.22123 0.22057 6.56973 R15 2.76527 0.00013 0.00000 0.00079 0.00083 2.76611 R16 2.53578 -0.00052 0.00000 0.00062 0.00061 2.53639 R17 2.05605 -0.00006 0.00000 0.00003 0.00003 2.05608 R18 2.53537 -0.00004 0.00000 0.00037 0.00040 2.53577 R19 2.05651 -0.00003 0.00000 -0.00013 -0.00013 2.05638 R20 2.83973 -0.00119 0.00000 -0.00099 -0.00078 2.83895 R21 2.05543 -0.00008 0.00000 -0.00006 -0.00006 2.05537 R22 2.91434 -0.00048 0.00000 -0.00089 -0.00096 2.91338 R23 2.09496 -0.00032 0.00000 0.00021 -0.00006 2.09490 R24 2.10211 -0.00014 0.00000 0.00012 0.00012 2.10223 R25 2.83489 0.00031 0.00000 0.00064 0.00075 2.83564 R26 2.10399 -0.00085 0.00000 -0.00544 -0.00483 2.09916 R27 2.09637 -0.00013 0.00000 -0.00004 -0.00004 2.09633 R28 2.05579 0.00014 0.00000 -0.00016 -0.00016 2.05564 A1 2.03275 -0.00002 0.00000 0.00003 0.00003 2.03279 A2 1.89271 -0.00001 0.00000 0.00000 0.00000 1.89270 A3 1.89263 -0.00003 0.00000 -0.00042 -0.00045 1.89218 A4 1.89141 0.00002 0.00000 0.00046 0.00047 1.89189 A5 1.89196 -0.00001 0.00000 -0.00018 -0.00014 1.89182 A6 1.85456 0.00006 0.00000 0.00010 0.00009 1.85465 A7 2.38809 -0.00048 0.00000 -0.01002 -0.00985 2.37824 A8 1.92845 0.00015 0.00000 0.00199 0.00182 1.93027 A9 1.89566 -0.00014 0.00000 0.00718 0.00718 1.90285 A10 1.96655 0.00032 0.00000 0.00801 0.00799 1.97454 A11 2.04013 0.00028 0.00000 -0.00988 -0.00939 2.03073 A12 2.38106 -0.00003 0.00000 0.00329 0.00323 2.38429 A13 1.93202 -0.00019 0.00000 -0.00173 -0.00166 1.93036 A14 1.96999 0.00022 0.00000 -0.00144 -0.00148 1.96851 A15 2.35543 0.00006 0.00000 0.05614 0.05523 2.41066 A16 0.81218 -0.00007 0.00000 -0.01606 -0.01561 0.79657 A17 1.89950 0.00017 0.00000 -0.00567 -0.00616 1.89334 A18 2.02673 0.00017 0.00000 -0.03326 -0.03300 1.99373 A19 0.68202 -0.00025 0.00000 -0.02155 -0.02141 0.66061 A20 1.85408 0.00007 0.00000 0.00033 0.00033 1.85441 A21 1.85559 -0.00009 0.00000 -0.00072 -0.00062 1.85497 A22 2.10763 -0.00007 0.00000 0.00251 0.00243 2.11007 A23 2.04183 0.00003 0.00000 -0.00147 -0.00143 2.04040 A24 2.13372 0.00004 0.00000 -0.00104 -0.00101 2.13272 A25 2.10834 0.00005 0.00000 0.00042 0.00044 2.10878 A26 2.04084 -0.00001 0.00000 -0.00027 -0.00028 2.04055 A27 2.13401 -0.00003 0.00000 -0.00016 -0.00017 2.13384 A28 1.55868 -0.00014 0.00000 -0.02739 -0.02710 1.53158 A29 1.76899 0.00027 0.00000 0.04895 0.04873 1.81772 A30 1.41359 -0.00007 0.00000 -0.01826 -0.01821 1.39538 A31 2.13850 0.00003 0.00000 -0.00176 -0.00168 2.13682 A32 2.13273 -0.00006 0.00000 -0.00005 -0.00041 2.13232 A33 2.01150 0.00002 0.00000 0.00179 0.00206 2.01356 A34 1.99896 0.00012 0.00000 0.00097 0.00074 1.99971 A35 1.91782 -0.00008 0.00000 0.00077 0.00098 1.91880 A36 1.88194 -0.00002 0.00000 -0.00050 -0.00039 1.88156 A37 1.90581 -0.00001 0.00000 -0.00072 -0.00080 1.90502 A38 1.91006 -0.00009 0.00000 -0.00186 -0.00172 1.90834 A39 1.84267 0.00008 0.00000 0.00137 0.00122 1.84388 A40 1.99544 0.00014 0.00000 0.00262 0.00275 1.99820 A41 1.91450 0.00000 0.00000 0.00168 0.00182 1.91632 A42 1.90399 -0.00008 0.00000 -0.00029 -0.00042 1.90357 A43 1.88940 -0.00009 0.00000 -0.00122 -0.00159 1.88781 A44 1.91315 0.00002 0.00000 -0.00176 -0.00172 1.91143 A45 1.84104 0.00000 0.00000 -0.00134 -0.00116 1.83987 A46 1.36582 -0.00008 0.00000 -0.02173 -0.02163 1.34419 A47 1.43583 0.00008 0.00000 0.01278 0.01229 1.44812 A48 1.91345 -0.00001 0.00000 0.01028 0.01046 1.92391 A49 1.64309 0.00006 0.00000 -0.02463 -0.02495 1.61814 A50 1.30667 -0.00001 0.00000 0.00236 0.00236 1.30903 A51 1.73786 -0.00003 0.00000 0.02430 0.02447 1.76233 A52 2.14193 -0.00025 0.00000 -0.00395 -0.00396 2.13797 A53 2.13058 0.00013 0.00000 0.00307 0.00322 2.13381 A54 2.01046 0.00012 0.00000 0.00090 0.00075 2.01121 A55 1.61842 0.00003 0.00000 -0.01819 -0.01840 1.60002 A56 2.14562 0.00020 0.00000 -0.00858 -0.00970 2.13592 D1 2.01923 0.00002 0.00000 -0.00295 -0.00292 2.01631 D2 -2.04237 0.00001 0.00000 -0.00259 -0.00256 -2.04494 D3 -0.01228 0.00004 0.00000 -0.00252 -0.00245 -0.01473 D4 -2.01932 0.00000 0.00000 0.00176 0.00176 -2.01756 D5 2.04197 0.00004 0.00000 0.00211 0.00212 2.04408 D6 0.01224 -0.00001 0.00000 0.00161 0.00159 0.01383 D7 -0.00057 0.00016 0.00000 0.00914 0.00992 0.00934 D8 -3.12432 -0.00001 0.00000 0.00002 0.00078 -3.12354 D9 3.12365 0.00023 0.00000 0.00751 0.00762 3.13127 D10 -0.00009 0.00006 0.00000 -0.00161 -0.00152 -0.00161 D11 0.86438 -0.00014 0.00000 0.01342 0.01301 0.87739 D12 -2.25937 -0.00031 0.00000 0.00429 0.00387 -2.25549 D13 0.34690 0.00001 0.00000 0.04282 0.04321 0.39010 D14 -2.77706 -0.00006 0.00000 0.04452 0.04560 -2.73147 D15 -0.00779 -0.00003 0.00000 -0.00006 -0.00010 -0.00789 D16 3.12093 0.00001 0.00000 -0.00145 -0.00201 3.11892 D17 2.17144 0.00013 0.00000 0.00363 0.00382 2.17526 D18 0.88079 0.00004 0.00000 -0.03233 -0.03245 0.84834 D19 -1.31544 0.00031 0.00000 -0.03048 -0.03060 -1.34604 D20 2.97711 0.00015 0.00000 -0.03575 -0.03579 2.94133 D21 -1.31487 -0.00027 0.00000 -0.03357 -0.03380 -1.34867 D22 2.77209 0.00001 0.00000 -0.03172 -0.03195 2.74014 D23 0.78146 -0.00015 0.00000 -0.03700 -0.03714 0.74432 D24 -0.94363 0.00018 0.00000 0.02621 0.02662 -0.91700 D25 -0.21527 -0.00004 0.00000 0.00142 0.00179 -0.21348 D26 2.17984 0.00035 0.00000 0.03546 0.03590 2.21575 D27 2.90820 0.00013 0.00000 0.01068 0.01107 2.91927 D28 0.00793 -0.00006 0.00000 0.00258 0.00249 0.01041 D29 -3.12031 -0.00019 0.00000 -0.00429 -0.00438 -3.12469 D30 2.37818 -0.00038 0.00000 0.02217 0.02230 2.40048 D31 0.23470 -0.00010 0.00000 0.01972 0.01963 0.25433 D32 -1.74930 -0.00024 0.00000 0.02401 0.02392 -1.72538 D33 1.07193 -0.00004 0.00000 -0.09226 -0.09328 0.97865 D34 -0.36868 -0.00008 0.00000 -0.03104 -0.03057 -0.39925 D35 -0.60193 -0.00005 0.00000 -0.04080 -0.04051 -0.64244 D36 1.54650 -0.00001 0.00000 -0.04326 -0.04343 1.50306 D37 -2.74487 -0.00002 0.00000 -0.04825 -0.04851 -2.79338 D38 -2.49631 -0.00012 0.00000 0.00412 0.00429 -2.49201 D39 -0.34788 -0.00009 0.00000 0.00166 0.00137 -0.34651 D40 1.64394 -0.00010 0.00000 -0.00333 -0.00371 1.64023 D41 -1.06646 0.00002 0.00000 -0.02857 -0.02881 -1.09528 D42 0.47077 -0.00004 0.00000 -0.00800 -0.00795 0.46282 D43 -0.13388 0.00004 0.00000 0.00326 0.00326 -0.13061 D44 3.00526 0.00005 0.00000 0.00118 0.00113 3.00638 D45 3.00735 0.00001 0.00000 0.00245 0.00258 3.00993 D46 -0.13670 0.00002 0.00000 0.00038 0.00044 -0.13625 D47 -1.29324 -0.00009 0.00000 -0.00034 0.00010 -1.29314 D48 -1.32695 0.00000 0.00000 0.01409 0.01423 -1.31272 D49 -0.02394 0.00005 0.00000 0.00138 0.00135 -0.02259 D50 3.14087 -0.00003 0.00000 0.00051 0.00067 3.14155 D51 1.84874 -0.00006 0.00000 0.00051 0.00082 1.84956 D52 1.81502 0.00004 0.00000 0.01494 0.01495 1.82997 D53 3.11804 0.00008 0.00000 0.00223 0.00207 3.12010 D54 -0.00034 0.00001 0.00000 0.00136 0.00139 0.00106 D55 1.77975 0.00016 0.00000 0.03542 0.03531 1.81506 D56 -0.01883 -0.00008 0.00000 -0.00493 -0.00498 -0.02382 D57 -3.12650 -0.00001 0.00000 -0.00393 -0.00395 -3.13045 D58 -1.35925 0.00015 0.00000 0.03760 0.03756 -1.32169 D59 3.12535 -0.00009 0.00000 -0.00274 -0.00273 3.12262 D60 0.01768 -0.00002 0.00000 -0.00174 -0.00170 0.01598 D61 -1.38739 0.00004 0.00000 0.00339 0.00339 -1.38400 D62 0.76503 0.00006 0.00000 0.00375 0.00365 0.76869 D63 2.76517 0.00010 0.00000 0.00551 0.00539 2.77055 D64 0.29707 0.00006 0.00000 0.00211 0.00221 0.29929 D65 2.44949 0.00008 0.00000 0.00246 0.00248 2.45197 D66 -1.83356 0.00012 0.00000 0.00422 0.00421 -1.82934 D67 -2.87626 -0.00001 0.00000 0.00114 0.00121 -2.87505 D68 -0.72384 0.00001 0.00000 0.00150 0.00147 -0.72237 D69 1.27630 0.00005 0.00000 0.00326 0.00321 1.27950 D70 -0.41551 -0.00003 0.00000 0.00116 0.00102 -0.41449 D71 1.71031 -0.00005 0.00000 0.00268 0.00226 1.71257 D72 -2.56431 -0.00009 0.00000 0.00183 0.00164 -2.56267 D73 -2.57437 -0.00001 0.00000 0.00001 -0.00018 -2.57455 D74 -0.44855 -0.00003 0.00000 0.00153 0.00105 -0.44749 D75 1.56002 -0.00006 0.00000 0.00068 0.00043 1.56045 D76 1.69973 -0.00004 0.00000 -0.00021 -0.00025 1.69948 D77 -2.45763 -0.00006 0.00000 0.00131 0.00099 -2.45665 D78 -0.44907 -0.00010 0.00000 0.00046 0.00036 -0.44871 D79 -0.64600 -0.00001 0.00000 0.02221 0.02203 -0.62397 D80 1.56010 0.00008 0.00000 0.02347 0.02310 1.58320 D81 -2.67106 0.00001 0.00000 0.02168 0.02135 -2.64971 D82 1.53440 -0.00004 0.00000 -0.01990 -0.01995 1.51445 D83 1.78727 0.00005 0.00000 -0.03111 -0.03133 1.75594 D84 0.30142 -0.00009 0.00000 -0.00362 -0.00346 0.29795 D85 -2.86192 -0.00002 0.00000 -0.00277 -0.00280 -2.86472 D86 -0.60512 -0.00007 0.00000 -0.02294 -0.02299 -0.62811 D87 -0.35225 0.00003 0.00000 -0.03415 -0.03437 -0.38662 D88 -1.83811 -0.00012 0.00000 -0.00666 -0.00650 -1.84461 D89 1.28174 -0.00005 0.00000 -0.00581 -0.00583 1.27591 D90 -2.60494 -0.00004 0.00000 -0.01976 -0.01985 -2.62479 D91 -2.35207 0.00006 0.00000 -0.03097 -0.03123 -2.38330 D92 2.44526 -0.00008 0.00000 -0.00348 -0.00336 2.44190 D93 -0.71807 -0.00001 0.00000 -0.00264 -0.00270 -0.72077 D94 -1.62064 -0.00015 0.00000 0.04668 0.04618 -1.57446 D95 0.56746 -0.00004 0.00000 0.05024 0.04975 0.61720 D96 2.61420 -0.00006 0.00000 0.04692 0.04640 2.66059 Item Value Threshold Converged? Maximum Force 0.001192 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.105478 0.001800 NO RMS Displacement 0.028212 0.001200 NO Predicted change in Energy=-1.040640D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.399787 0.093769 -0.087420 2 6 0 1.304384 0.529948 -0.901980 3 6 0 1.448399 -0.806747 -0.878119 4 1 0 3.583125 0.132436 0.993911 5 1 0 0.531908 1.219081 -1.169647 6 1 0 0.849505 -1.656150 -1.122759 7 1 0 4.280694 0.178129 -0.736166 8 8 0 2.719808 -1.158336 -0.395424 9 8 0 2.468491 1.160473 -0.435117 10 6 0 -1.150906 0.556752 1.609469 11 6 0 -1.113482 -0.882970 1.347940 12 6 0 -1.786203 -1.411753 0.314276 13 6 0 -2.631213 -0.579221 -0.607556 14 6 0 -2.347400 0.934841 -0.545226 15 6 0 -1.732541 1.399925 0.742138 16 1 0 -0.689236 0.901707 2.532334 17 1 0 -0.516058 -1.491112 2.024261 18 1 0 -1.781965 -2.479226 0.105759 19 1 0 -2.508772 -0.929453 -1.652201 20 1 0 -1.670802 1.225344 -1.376944 21 1 0 -1.773029 2.473256 0.914249 22 1 0 -3.291630 1.488279 -0.726175 23 1 0 -3.697848 -0.764943 -0.351914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290082 0.000000 3 C 2.289988 1.344642 0.000000 4 H 1.097445 2.990833 2.990588 0.000000 5 H 3.265314 1.069238 2.242526 3.895088 0.000000 6 H 3.261607 2.243810 1.067712 3.892559 2.893099 7 H 1.097262 3.001615 3.002004 1.865973 3.914702 8 O 1.457739 2.260603 1.404667 2.083665 3.322415 9 O 1.458103 1.403805 2.259821 2.083600 2.072034 10 C 4.878791 3.512342 3.847546 4.792704 3.315724 11 C 4.835687 3.592291 3.394758 4.818143 3.669355 12 C 5.415020 3.847234 3.500070 5.628153 3.807486 13 C 6.090683 4.099496 4.094900 6.456714 3.681734 14 C 5.826418 3.691441 4.189515 6.179314 2.959916 15 C 5.360504 3.561306 4.196786 5.470487 2.969066 16 H 4.923006 3.988389 4.372584 4.605605 3.911084 17 H 4.722805 3.995195 3.570891 4.527785 4.317919 18 H 5.788625 4.426761 3.768350 6.032727 4.545123 19 H 6.197305 4.151245 4.034038 6.726123 3.754302 20 H 5.352962 3.092070 3.756013 5.866784 2.212451 21 H 5.781291 4.067629 4.934430 5.845868 3.350867 22 H 6.864964 4.698154 5.268596 7.215211 3.858571 23 H 7.154283 5.196310 5.173248 7.458492 4.742981 6 7 8 9 10 6 H 0.000000 7 H 3.909871 0.000000 8 O 2.067576 2.082933 0.000000 9 O 3.320743 2.083198 2.332726 0.000000 10 C 4.045201 5.928545 4.684394 4.200577 0.000000 11 C 3.248919 5.879333 4.220101 4.492825 1.463761 12 C 3.011935 6.359119 4.568592 5.027957 2.440520 13 C 3.679757 6.954465 5.386446 5.391034 2.897748 14 C 4.155356 6.673882 5.484562 4.822430 2.493442 15 C 4.414114 6.311669 5.259483 4.369432 1.342201 16 H 4.719117 5.992234 4.943392 4.340963 1.088032 17 H 3.434492 5.780584 4.054189 4.689027 2.183765 18 H 3.018501 6.672797 4.718252 5.621951 3.446235 19 H 3.476553 6.939936 5.382372 5.533736 3.832896 20 H 3.836609 6.076805 5.091440 4.245584 3.104186 21 H 5.298970 6.681245 5.923621 4.640547 2.131515 22 H 5.214760 7.684835 6.576576 5.776778 3.302374 23 H 4.697539 8.043269 6.429849 6.460486 3.475746 11 12 13 14 15 11 C 0.000000 12 C 1.341874 0.000000 13 C 2.493940 1.502307 0.000000 14 C 2.900184 2.561287 1.541694 0.000000 15 C 2.441688 2.844553 2.558576 1.500554 0.000000 16 H 2.183540 3.387509 3.977856 3.495995 2.131081 17 H 1.088192 2.131575 3.497411 3.980116 3.388476 18 H 2.130238 1.087656 2.200013 3.521271 3.931315 19 H 3.309055 2.149827 1.108574 2.174173 3.429490 20 H 3.490070 3.134937 2.184217 1.110825 2.127158 21 H 3.447803 3.931086 3.517100 2.196973 1.087796 22 H 3.830027 3.429146 2.173656 1.109328 2.143481 23 H 3.095542 2.125220 1.112454 2.179528 3.121864 16 17 18 19 20 16 H 0.000000 17 H 2.452287 0.000000 18 H 4.302677 2.501907 0.000000 19 H 4.916726 4.219330 2.453664 0.000000 20 H 4.043596 4.503417 3.991817 2.328328 0.000000 21 H 2.502514 4.304453 5.018049 4.325091 2.610996 22 H 4.211224 4.913804 4.325772 2.704777 1.766273 23 H 4.488692 4.036993 2.611290 1.769664 3.020074 21 22 23 21 H 0.000000 22 H 2.442809 0.000000 23 H 3.974170 2.319934 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.292267 0.186775 0.337036 2 6 0 1.309207 0.514475 -0.760489 3 6 0 1.474292 -0.813742 -0.631458 4 1 0 3.336231 0.297828 1.427962 5 1 0 0.564016 1.164429 -1.167328 6 1 0 0.927432 -1.692632 -0.893195 7 1 0 4.246578 0.254226 -0.200295 8 8 0 2.680644 -1.100030 0.028727 9 8 0 2.392573 1.204138 -0.193612 10 6 0 -1.444814 0.631716 1.416243 11 6 0 -1.347300 -0.819990 1.256124 12 6 0 -1.873382 -1.430266 0.183078 13 6 0 -2.610263 -0.680053 -0.889821 14 6 0 -2.365335 0.842060 -0.891494 15 6 0 -1.927606 1.403064 0.429615 16 1 0 -1.110513 1.045970 2.365164 17 1 0 -0.829072 -1.368352 2.040279 18 1 0 -1.822545 -2.508172 0.046950 19 1 0 -2.349730 -1.091397 -1.885741 20 1 0 -1.594342 1.098231 -1.649042 21 1 0 -2.009889 2.483561 0.524775 22 1 0 -3.289293 1.357410 -1.225146 23 1 0 -3.697000 -0.878194 -0.758301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9807581 0.6022445 0.5663217 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 350.8718608242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000597 -0.001189 -0.001787 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.578115517817E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9984 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 0.000053843 0.000001770 -0.000124980 2 6 -0.000100856 0.000029373 0.000217174 3 6 0.000462709 -0.000382969 0.000076081 4 1 0.000030597 0.000009223 -0.000003801 5 1 0.000435225 0.000168156 0.000439137 6 1 -0.000275691 -0.000105026 0.000081658 7 1 0.000011171 0.000017181 -0.000007532 8 8 0.000020722 -0.000094549 -0.000071853 9 8 -0.000075403 0.000368492 -0.000291232 10 6 -0.000468917 0.000434082 -0.000238542 11 6 -0.000089980 0.000098279 -0.000334331 12 6 -0.000321938 0.000978361 -0.000703889 13 6 0.000343846 -0.000418726 0.000315278 14 6 -0.000423686 0.000055083 -0.000075555 15 6 0.000193404 -0.000792851 0.000540883 16 1 0.000018924 -0.000003432 -0.000016259 17 1 -0.000007877 0.000028822 0.000015801 18 1 -0.000060495 0.000143746 -0.000102580 19 1 -0.000105154 -0.000140188 0.000327067 20 1 0.000103229 -0.000296771 -0.000222391 21 1 0.000195588 -0.000026929 0.000156399 22 1 -0.000068670 -0.000084070 -0.000105659 23 1 0.000129406 0.000012940 0.000129125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978361 RMS 0.000277753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001093504 RMS 0.000148748 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00255 -0.00002 0.00321 0.00518 0.00572 Eigenvalues --- 0.00688 0.00788 0.00872 0.01041 0.01289 Eigenvalues --- 0.01433 0.01499 0.01633 0.01697 0.01801 Eigenvalues --- 0.02051 0.02258 0.02319 0.02675 0.02971 Eigenvalues --- 0.03193 0.03209 0.04071 0.04660 0.04724 Eigenvalues --- 0.05037 0.05576 0.05687 0.05754 0.05919 Eigenvalues --- 0.06621 0.07259 0.08546 0.08592 0.08901 Eigenvalues --- 0.10087 0.10186 0.11016 0.12991 0.19786 Eigenvalues --- 0.20829 0.21390 0.22762 0.22920 0.23618 Eigenvalues --- 0.24009 0.25040 0.25197 0.26286 0.26523 Eigenvalues --- 0.26748 0.27655 0.28438 0.29326 0.30411 Eigenvalues --- 0.31956 0.32488 0.33299 0.38863 0.42133 Eigenvalues --- 0.57187 0.58754 0.67628 Eigenvectors required to have negative eigenvalues: R12 R14 D75 D73 D78 1 0.52098 -0.18625 0.17832 0.17827 0.17560 D76 D74 D77 A56 D72 1 0.17554 0.17335 0.17063 -0.16071 0.15839 RFO step: Lambda0=1.336495634D-06 Lambda=-1.83260020D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.02701910 RMS(Int)= 0.00150266 Iteration 2 RMS(Cart)= 0.00142078 RMS(Int)= 0.00022168 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00022168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R2 2.07353 0.00001 0.00000 0.00004 0.00004 2.07356 R3 2.75473 0.00015 0.00000 0.00025 0.00022 2.75495 R4 2.75542 0.00012 0.00000 -0.00035 -0.00035 2.75507 R5 2.54100 0.00029 0.00000 0.00061 0.00077 2.54177 R6 2.02057 -0.00015 0.00000 -0.00333 -0.00336 2.01720 R7 2.65281 -0.00004 0.00000 0.00111 0.00113 2.65394 R8 6.72989 0.00009 0.00000 0.09138 0.09158 6.82147 R9 2.01768 0.00021 0.00000 0.00052 0.00050 2.01819 R10 2.65444 0.00000 0.00000 -0.00094 -0.00096 2.65348 R11 5.61072 0.00014 0.00000 0.09306 0.09239 5.70311 R12 4.18093 0.00021 0.00000 0.09920 0.09966 4.28058 R13 5.69173 0.00007 0.00000 0.06677 0.06730 5.75903 R14 6.56973 -0.00002 0.00000 0.22231 0.22169 6.79142 R15 2.76611 -0.00021 0.00000 -0.00076 -0.00073 2.76537 R16 2.53639 -0.00092 0.00000 -0.00066 -0.00068 2.53572 R17 2.05608 -0.00001 0.00000 -0.00002 -0.00002 2.05606 R18 2.53577 -0.00019 0.00000 -0.00046 -0.00044 2.53533 R19 2.05638 -0.00001 0.00000 0.00003 0.00003 2.05641 R20 2.83895 -0.00109 0.00000 -0.00142 -0.00119 2.83776 R21 2.05537 -0.00012 0.00000 0.00001 0.00001 2.05538 R22 2.91338 -0.00031 0.00000 0.00024 0.00019 2.91357 R23 2.09490 -0.00031 0.00000 -0.00056 -0.00071 2.09419 R24 2.10223 -0.00010 0.00000 0.00002 0.00002 2.10226 R25 2.83564 0.00022 0.00000 0.00118 0.00126 2.83689 R26 2.09916 0.00013 0.00000 0.00115 0.00159 2.10074 R27 2.09633 0.00003 0.00000 -0.00021 -0.00021 2.09611 R28 2.05564 -0.00001 0.00000 0.00014 0.00014 2.05577 A1 2.03279 -0.00002 0.00000 -0.00012 -0.00012 2.03267 A2 1.89270 -0.00002 0.00000 -0.00005 -0.00006 1.89264 A3 1.89218 -0.00004 0.00000 0.00027 0.00025 1.89243 A4 1.89189 0.00000 0.00000 -0.00015 -0.00014 1.89175 A5 1.89182 -0.00002 0.00000 0.00008 0.00010 1.89192 A6 1.85465 0.00010 0.00000 -0.00004 -0.00003 1.85462 A7 2.37824 0.00000 0.00000 0.00578 0.00583 2.38407 A8 1.93027 0.00007 0.00000 -0.00169 -0.00181 1.92846 A9 1.90285 -0.00005 0.00000 0.01077 0.01070 1.91354 A10 1.97454 -0.00007 0.00000 -0.00395 -0.00392 1.97062 A11 2.03073 0.00012 0.00000 -0.00664 -0.00626 2.02448 A12 2.38429 -0.00022 0.00000 -0.00373 -0.00381 2.38049 A13 1.93036 -0.00002 0.00000 0.00136 0.00142 1.93177 A14 1.96851 0.00024 0.00000 0.00237 0.00239 1.97090 A15 2.41066 0.00001 0.00000 0.03754 0.03671 2.44737 A16 0.79657 0.00002 0.00000 -0.01612 -0.01567 0.78090 A17 1.89334 0.00010 0.00000 -0.00071 -0.00121 1.89213 A18 1.99373 0.00018 0.00000 -0.02727 -0.02702 1.96671 A19 0.66061 -0.00022 0.00000 -0.02194 -0.02180 0.63881 A20 1.85441 -0.00006 0.00000 -0.00033 -0.00034 1.85407 A21 1.85497 -0.00009 0.00000 0.00071 0.00078 1.85575 A22 2.11007 -0.00021 0.00000 -0.00090 -0.00098 2.10909 A23 2.04040 0.00010 0.00000 0.00041 0.00045 2.04085 A24 2.13272 0.00011 0.00000 0.00049 0.00053 2.13324 A25 2.10878 0.00013 0.00000 -0.00049 -0.00046 2.10832 A26 2.04055 -0.00009 0.00000 0.00000 -0.00002 2.04054 A27 2.13384 -0.00003 0.00000 0.00049 0.00048 2.13432 A28 1.53158 -0.00008 0.00000 -0.02927 -0.02910 1.50248 A29 1.81772 0.00025 0.00000 0.04960 0.04945 1.86717 A30 1.39538 -0.00010 0.00000 -0.01571 -0.01556 1.37983 A31 2.13682 0.00011 0.00000 0.00074 0.00084 2.13766 A32 2.13232 -0.00001 0.00000 0.00034 -0.00003 2.13229 A33 2.01356 -0.00010 0.00000 -0.00113 -0.00088 2.01268 A34 1.99971 -0.00006 0.00000 -0.00029 -0.00057 1.99914 A35 1.91880 -0.00004 0.00000 -0.00030 -0.00007 1.91873 A36 1.88156 0.00001 0.00000 -0.00015 -0.00003 1.88153 A37 1.90502 0.00009 0.00000 0.00044 0.00040 1.90541 A38 1.90834 0.00000 0.00000 0.00021 0.00035 1.90869 A39 1.84388 0.00000 0.00000 0.00012 -0.00004 1.84384 A40 1.99820 -0.00004 0.00000 -0.00231 -0.00213 1.99606 A41 1.91632 0.00004 0.00000 0.00066 0.00069 1.91702 A42 1.90357 -0.00007 0.00000 -0.00006 -0.00016 1.90341 A43 1.88781 -0.00007 0.00000 -0.00038 -0.00065 1.88716 A44 1.91143 0.00010 0.00000 0.00211 0.00209 1.91352 A45 1.83987 0.00004 0.00000 0.00020 0.00037 1.84024 A46 1.34419 0.00005 0.00000 -0.01949 -0.01952 1.32467 A47 1.44812 0.00004 0.00000 0.00998 0.00969 1.45782 A48 1.92391 -0.00007 0.00000 0.01125 0.01143 1.93534 A49 1.61814 0.00002 0.00000 -0.02347 -0.02368 1.59446 A50 1.30903 0.00006 0.00000 0.00283 0.00289 1.31192 A51 1.76233 -0.00005 0.00000 0.02280 0.02288 1.78521 A52 2.13797 0.00007 0.00000 0.00141 0.00138 2.13935 A53 2.13381 -0.00009 0.00000 -0.00112 -0.00096 2.13285 A54 2.01121 0.00002 0.00000 -0.00029 -0.00044 2.01077 A55 1.60002 0.00004 0.00000 -0.02002 -0.02022 1.57980 A56 2.13592 0.00002 0.00000 -0.00437 -0.00511 2.13081 D1 2.01631 0.00005 0.00000 0.00178 0.00179 2.01810 D2 -2.04494 0.00002 0.00000 0.00150 0.00151 -2.04343 D3 -0.01473 0.00005 0.00000 0.00150 0.00155 -0.01318 D4 -2.01756 -0.00004 0.00000 -0.00054 -0.00055 -2.01811 D5 2.04408 0.00002 0.00000 -0.00064 -0.00064 2.04344 D6 0.01383 -0.00002 0.00000 -0.00048 -0.00052 0.01331 D7 0.00934 -0.00003 0.00000 -0.00912 -0.00866 0.00069 D8 -3.12354 -0.00007 0.00000 -0.00863 -0.00816 -3.13170 D9 3.13127 0.00008 0.00000 0.00132 0.00133 3.13259 D10 -0.00161 0.00005 0.00000 0.00180 0.00182 0.00021 D11 0.87739 -0.00010 0.00000 0.00301 0.00267 0.88006 D12 -2.25549 -0.00013 0.00000 0.00350 0.00317 -2.25233 D13 0.39010 -0.00017 0.00000 0.04887 0.04906 0.43916 D14 -2.73147 -0.00029 0.00000 0.03823 0.03889 -2.69258 D15 -0.00789 -0.00001 0.00000 -0.00078 -0.00076 -0.00865 D16 3.11892 0.00007 0.00000 0.00718 0.00680 3.12572 D17 2.17526 0.00008 0.00000 0.00723 0.00733 2.18258 D18 0.84834 0.00000 0.00000 -0.03198 -0.03210 0.81624 D19 -1.34604 -0.00004 0.00000 -0.03597 -0.03613 -1.38217 D20 2.94133 -0.00007 0.00000 -0.03949 -0.03960 2.90173 D21 -1.34867 -0.00015 0.00000 -0.03375 -0.03390 -1.38256 D22 2.74014 -0.00019 0.00000 -0.03773 -0.03792 2.70222 D23 0.74432 -0.00022 0.00000 -0.04125 -0.04139 0.70293 D24 -0.91700 0.00025 0.00000 0.03718 0.03748 -0.87953 D25 -0.21348 0.00003 0.00000 0.01328 0.01340 -0.20008 D26 2.21575 0.00028 0.00000 0.03668 0.03697 2.25272 D27 2.91927 0.00007 0.00000 0.01278 0.01289 2.93216 D28 0.01041 -0.00006 0.00000 -0.00205 -0.00209 0.00833 D29 -3.12469 -0.00008 0.00000 -0.00165 -0.00168 -3.12637 D30 2.40048 0.00003 0.00000 0.02157 0.02169 2.42217 D31 0.25433 -0.00003 0.00000 0.01366 0.01365 0.26797 D32 -1.72538 -0.00007 0.00000 0.01844 0.01839 -1.70699 D33 0.97865 0.00012 0.00000 -0.08317 -0.08392 0.89473 D34 -0.39925 0.00003 0.00000 -0.02127 -0.02098 -0.42023 D35 -0.64244 0.00001 0.00000 -0.04220 -0.04196 -0.68440 D36 1.50306 0.00013 0.00000 -0.04371 -0.04398 1.45908 D37 -2.79338 -0.00001 0.00000 -0.05207 -0.05235 -2.84573 D38 -2.49201 -0.00017 0.00000 0.00091 0.00113 -2.49088 D39 -0.34651 -0.00005 0.00000 -0.00059 -0.00089 -0.34740 D40 1.64023 -0.00020 0.00000 -0.00895 -0.00926 1.63097 D41 -1.09528 0.00010 0.00000 -0.02964 -0.02985 -1.12512 D42 0.46282 -0.00007 0.00000 -0.00583 -0.00583 0.45699 D43 -0.13061 -0.00004 0.00000 -0.00272 -0.00270 -0.13331 D44 3.00638 0.00004 0.00000 -0.00266 -0.00271 3.00368 D45 3.00993 -0.00004 0.00000 -0.00135 -0.00121 3.00872 D46 -0.13625 0.00004 0.00000 -0.00129 -0.00122 -0.13748 D47 -1.29314 -0.00003 0.00000 0.00387 0.00429 -1.28885 D48 -1.31272 -0.00004 0.00000 0.01354 0.01372 -1.29900 D49 -0.02259 0.00003 0.00000 0.00149 0.00146 -0.02113 D50 3.14155 0.00002 0.00000 0.00199 0.00214 -3.13950 D51 1.84956 -0.00003 0.00000 0.00244 0.00272 1.85228 D52 1.82997 -0.00005 0.00000 0.01210 0.01215 1.84212 D53 3.12010 0.00003 0.00000 0.00005 -0.00010 3.12000 D54 0.00106 0.00002 0.00000 0.00056 0.00057 0.00163 D55 1.81506 0.00024 0.00000 0.03984 0.03974 1.85480 D56 -0.02382 -0.00001 0.00000 -0.00043 -0.00050 -0.02432 D57 -3.13045 0.00007 0.00000 0.00178 0.00175 -3.12871 D58 -1.32169 0.00016 0.00000 0.03978 0.03975 -1.28194 D59 3.12262 -0.00010 0.00000 -0.00049 -0.00049 3.12213 D60 0.01598 -0.00001 0.00000 0.00172 0.00176 0.01774 D61 -1.38400 -0.00005 0.00000 0.00703 0.00703 -1.37697 D62 0.76869 0.00000 0.00000 0.00716 0.00709 0.77577 D63 2.77055 -0.00002 0.00000 0.00706 0.00699 2.77754 D64 0.29929 0.00005 0.00000 0.00444 0.00454 0.30383 D65 2.45197 0.00010 0.00000 0.00456 0.00460 2.45657 D66 -1.82934 0.00008 0.00000 0.00447 0.00449 -1.82485 D67 -2.87505 -0.00002 0.00000 0.00239 0.00245 -2.87260 D68 -0.72237 0.00002 0.00000 0.00252 0.00250 -0.71986 D69 1.27950 0.00000 0.00000 0.00242 0.00240 1.28190 D70 -0.41449 -0.00002 0.00000 -0.00460 -0.00472 -0.41920 D71 1.71257 -0.00010 0.00000 -0.00623 -0.00654 1.70603 D72 -2.56267 -0.00007 0.00000 -0.00567 -0.00581 -2.56849 D73 -2.57455 0.00001 0.00000 -0.00434 -0.00453 -2.57908 D74 -0.44749 -0.00007 0.00000 -0.00597 -0.00636 -0.45385 D75 1.56045 -0.00003 0.00000 -0.00540 -0.00563 1.55482 D76 1.69948 -0.00004 0.00000 -0.00484 -0.00488 1.69460 D77 -2.45665 -0.00013 0.00000 -0.00647 -0.00671 -2.46336 D78 -0.44871 -0.00009 0.00000 -0.00590 -0.00598 -0.45469 D79 -0.62397 0.00004 0.00000 0.02001 0.01996 -0.60402 D80 1.58320 -0.00001 0.00000 0.01974 0.01947 1.60267 D81 -2.64971 0.00004 0.00000 0.02027 0.02005 -2.62966 D82 1.51445 0.00006 0.00000 -0.01532 -0.01542 1.49903 D83 1.75594 0.00003 0.00000 -0.02538 -0.02552 1.73042 D84 0.29795 -0.00001 0.00000 0.00215 0.00229 0.30024 D85 -2.86472 0.00000 0.00000 0.00167 0.00165 -2.86307 D86 -0.62811 0.00009 0.00000 -0.01430 -0.01437 -0.64249 D87 -0.38662 0.00006 0.00000 -0.02437 -0.02448 -0.41110 D88 -1.84461 0.00001 0.00000 0.00317 0.00333 -1.84128 D89 1.27591 0.00002 0.00000 0.00269 0.00269 1.27860 D90 -2.62479 0.00002 0.00000 -0.01543 -0.01555 -2.64034 D91 -2.38330 -0.00001 0.00000 -0.02549 -0.02565 -2.40895 D92 2.44190 -0.00006 0.00000 0.00205 0.00216 2.44406 D93 -0.72077 -0.00005 0.00000 0.00156 0.00152 -0.71925 D94 -1.57446 -0.00002 0.00000 0.03870 0.03832 -1.53615 D95 0.61720 -0.00009 0.00000 0.03598 0.03567 0.65287 D96 2.66059 0.00001 0.00000 0.03834 0.03796 2.69855 Item Value Threshold Converged? Maximum Force 0.001094 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.100496 0.001800 NO RMS Displacement 0.028106 0.001200 NO Predicted change in Energy=-7.530561D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.430801 0.109368 -0.088930 2 6 0 1.325131 0.495060 -0.905286 3 6 0 1.491340 -0.838587 -0.851287 4 1 0 3.618117 0.176192 0.990342 5 1 0 0.547819 1.168822 -1.190414 6 1 0 0.902685 -1.700945 -1.075791 7 1 0 4.307695 0.191446 -0.743412 8 8 0 2.768567 -1.159865 -0.364317 9 8 0 2.482144 1.153250 -0.457555 10 6 0 -1.159406 0.552965 1.603572 11 6 0 -1.119727 -0.883382 1.326457 12 6 0 -1.802701 -1.403155 0.295252 13 6 0 -2.661875 -0.565110 -0.607270 14 6 0 -2.378945 0.948842 -0.536375 15 6 0 -1.751803 1.402140 0.750043 16 1 0 -0.689325 0.890256 2.525010 17 1 0 -0.512100 -1.496318 1.989247 18 1 0 -1.798524 -2.468475 0.075983 19 1 0 -2.553994 -0.906797 -1.655941 20 1 0 -1.708750 1.246885 -1.371724 21 1 0 -1.792493 2.473744 0.932982 22 1 0 -3.325220 1.502418 -0.705119 23 1 0 -3.724420 -0.754724 -0.337779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291079 0.000000 3 C 2.289392 1.345049 0.000000 4 H 1.097443 2.992134 2.990745 0.000000 5 H 3.263019 1.067458 2.243865 3.894578 0.000000 6 H 3.262284 2.242759 1.067978 3.894370 2.893895 7 H 1.097281 3.002344 3.000744 1.865919 3.910465 8 O 1.457856 2.261621 1.404161 2.083719 3.322189 9 O 1.457918 1.404405 2.259233 2.083622 2.068559 10 C 4.912367 3.531381 3.871589 4.831432 3.331705 11 C 4.867872 3.585820 3.400329 4.866501 3.650601 12 C 5.461215 3.850694 3.533269 5.688827 3.787772 13 C 6.151772 4.136302 4.169355 6.522284 3.694417 14 C 5.887111 3.749959 4.274713 6.236393 3.007010 15 C 5.406896 3.609769 4.254773 5.513323 3.017958 16 H 4.941447 3.997642 4.375337 4.628082 3.925875 17 H 4.737459 3.964761 3.537656 4.566595 4.282131 18 H 5.832522 4.416181 3.786762 6.096747 4.509881 19 H 6.269440 4.192409 4.125148 6.802252 3.761138 20 H 5.417979 3.160260 3.854949 5.924631 2.265188 21 H 5.823863 4.124803 4.993867 5.878497 3.418873 22 H 6.925612 4.762416 5.357324 7.269346 3.917554 23 H 7.211503 5.232781 5.241648 7.519532 4.762252 6 7 8 9 10 6 H 0.000000 7 H 3.909695 0.000000 8 O 2.068932 2.082947 0.000000 9 O 3.320140 2.083127 2.332644 0.000000 10 C 4.063412 5.960556 4.715438 4.227230 0.000000 11 C 3.244897 5.907328 4.248999 4.506000 1.463373 12 C 3.047548 6.399884 4.625010 5.045970 2.439659 13 C 3.770374 7.011834 5.468314 5.425505 2.897469 14 C 4.252227 6.732582 5.565351 4.866023 2.494668 15 C 4.473155 6.357177 5.314077 4.409824 1.341843 16 H 4.713235 6.011748 4.950578 4.361544 1.088020 17 H 3.382004 5.791925 4.051573 4.687488 2.183418 18 H 3.035164 6.710626 4.771231 5.632555 3.445447 19 H 3.593866 7.008682 5.482881 5.571589 3.834085 20 H 3.949288 6.140549 5.182054 4.290462 3.104141 21 H 5.359774 6.725434 5.974058 4.685063 2.130699 22 H 5.317341 7.744773 6.658689 5.823116 3.304885 23 H 4.780178 8.097818 6.505669 6.494316 3.472491 11 12 13 14 15 11 C 0.000000 12 C 1.341641 0.000000 13 C 2.493755 1.501680 0.000000 14 C 2.900485 2.560381 1.541793 0.000000 15 C 2.440365 2.842377 2.557460 1.501219 0.000000 16 H 2.183476 3.386910 3.977464 3.497188 2.131054 17 H 1.088206 2.131655 3.497225 3.980287 3.387263 18 H 2.130017 1.087660 2.198865 3.519933 3.929148 19 H 3.309436 2.148945 1.108196 2.174274 3.429790 20 H 3.487859 3.132147 2.185443 1.111664 2.127875 21 H 3.446408 3.929014 3.516082 2.197331 1.087868 22 H 3.831911 3.429455 2.173540 1.109215 2.145506 23 H 3.093648 2.124663 1.112467 2.179881 3.118756 16 17 18 19 20 16 H 0.000000 17 H 2.452383 0.000000 18 H 4.302224 2.502111 0.000000 19 H 4.918001 4.219510 2.451353 0.000000 20 H 4.043630 4.500362 3.988461 2.331001 0.000000 21 H 2.501792 4.303079 5.015976 4.325559 2.612253 22 H 4.213837 4.915860 4.325381 2.702438 1.767097 23 H 4.484788 4.035346 2.610980 1.769343 3.022980 21 22 23 21 H 0.000000 22 H 2.444607 0.000000 23 H 3.971169 2.321420 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.319170 0.217048 0.325206 2 6 0 1.321654 0.490188 -0.763080 3 6 0 1.510956 -0.832381 -0.607733 4 1 0 3.370543 0.351963 1.413113 5 1 0 0.569896 1.122200 -1.181275 6 1 0 0.974669 -1.723905 -0.848895 7 1 0 4.267836 0.287888 -0.221639 8 8 0 2.725624 -1.085676 0.049602 9 8 0 2.399082 1.208305 -0.219193 10 6 0 -1.453600 0.617212 1.416937 11 6 0 -1.346664 -0.830884 1.235159 12 6 0 -1.885160 -1.430162 0.162364 13 6 0 -2.645929 -0.672478 -0.887489 14 6 0 -2.409212 0.850988 -0.875556 15 6 0 -1.955989 1.397004 0.447363 16 1 0 -1.108552 1.021527 2.366284 17 1 0 -0.811176 -1.385523 2.003157 18 1 0 -1.829208 -2.505764 0.010865 19 1 0 -2.401802 -1.070858 -1.892374 20 1 0 -1.648371 1.120529 -1.639928 21 1 0 -2.043838 2.475655 0.558049 22 1 0 -3.340135 1.364641 -1.191627 23 1 0 -3.728869 -0.878600 -0.738032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9935052 0.5914176 0.5560215 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 350.0706214693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000691 -0.000893 -0.001774 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.578780377502E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9984 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 0.000035883 0.000033265 -0.000110942 2 6 0.001374077 -0.000591356 0.000313464 3 6 -0.000384574 0.000032374 -0.000095760 4 1 0.000016141 0.000007162 -0.000003257 5 1 -0.000488849 0.000362779 0.000356288 6 1 -0.000040894 -0.000146523 0.000188208 7 1 0.000016390 0.000025880 -0.000007279 8 8 -0.000036621 -0.000050701 -0.000072853 9 8 -0.000072834 0.000348632 -0.000200863 10 6 -0.000205546 0.000365721 -0.000153286 11 6 0.000096113 -0.000067831 -0.000105100 12 6 -0.000387499 0.000422703 -0.000644239 13 6 0.000204945 -0.000062976 0.000154068 14 6 0.000134211 -0.000010815 0.000084846 15 6 -0.000235068 -0.000192865 -0.000073902 16 1 -0.000006252 0.000003035 -0.000008168 17 1 -0.000020642 -0.000000957 0.000018257 18 1 0.000031956 0.000084220 -0.000114069 19 1 -0.000096079 -0.000150306 0.000110231 20 1 -0.000208493 -0.000442701 0.000121797 21 1 0.000129091 -0.000006178 0.000111882 22 1 0.000043959 -0.000020639 0.000002704 23 1 0.000100582 0.000058076 0.000127974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374077 RMS 0.000263356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000696361 RMS 0.000111373 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00110 -0.00022 0.00004 0.00516 0.00572 Eigenvalues --- 0.00692 0.00768 0.00878 0.01036 0.01298 Eigenvalues --- 0.01428 0.01495 0.01636 0.01695 0.01817 Eigenvalues --- 0.02039 0.02238 0.02322 0.02668 0.02972 Eigenvalues --- 0.03175 0.03226 0.04053 0.04653 0.04706 Eigenvalues --- 0.05026 0.05583 0.05681 0.05740 0.05884 Eigenvalues --- 0.06596 0.07258 0.08525 0.08587 0.08900 Eigenvalues --- 0.10085 0.10177 0.11002 0.12984 0.19743 Eigenvalues --- 0.20812 0.21387 0.22695 0.22913 0.23604 Eigenvalues --- 0.24006 0.25033 0.25192 0.26284 0.26521 Eigenvalues --- 0.26744 0.27651 0.28435 0.29294 0.30375 Eigenvalues --- 0.31921 0.32477 0.33236 0.38836 0.42120 Eigenvalues --- 0.57115 0.58678 0.67567 Eigenvectors required to have negative eigenvalues: R12 D33 D14 D13 D11 1 0.57394 0.29457 -0.25393 -0.19488 -0.18286 D18 D12 D19 A50 A56 1 0.17113 -0.16131 0.16122 0.16053 -0.15314 RFO step: Lambda0=8.288025694D-05 Lambda=-5.13659806D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.03291394 RMS(Int)= 0.00215744 Iteration 2 RMS(Cart)= 0.00204067 RMS(Int)= 0.00020249 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00020247 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07387 0.00000 0.00000 -0.00009 -0.00009 2.07377 R2 2.07356 0.00002 0.00000 0.00009 0.00009 2.07365 R3 2.75495 0.00015 0.00000 -0.00036 -0.00037 2.75458 R4 2.75507 0.00002 0.00000 0.00046 0.00048 2.75554 R5 2.54177 -0.00008 0.00000 -0.00018 -0.00023 2.54154 R6 2.01720 0.00045 0.00000 0.00480 0.00501 2.02221 R7 2.65394 -0.00004 0.00000 -0.00175 -0.00173 2.65221 R8 6.82147 0.00034 0.00000 0.10590 0.10562 6.92709 R9 2.01819 0.00013 0.00000 -0.00209 -0.00221 2.01598 R10 2.65348 -0.00001 0.00000 0.00150 0.00148 2.65496 R11 5.70311 -0.00015 0.00000 0.03891 0.03907 5.74218 R12 4.28058 0.00011 0.00000 -0.09197 -0.09178 4.18880 R13 5.75903 -0.00006 0.00000 0.04320 0.04336 5.80240 R14 6.79142 0.00002 0.00000 0.23235 0.23209 7.02351 R15 2.76537 0.00007 0.00000 0.00223 0.00239 2.76776 R16 2.53572 -0.00047 0.00000 0.00060 0.00063 2.53635 R17 2.05606 -0.00001 0.00000 -0.00033 -0.00033 2.05573 R18 2.53533 0.00005 0.00000 0.00219 0.00233 2.53766 R19 2.05641 0.00000 0.00000 -0.00017 -0.00017 2.05624 R20 2.83776 -0.00070 0.00000 0.00363 0.00376 2.84153 R21 2.05538 -0.00006 0.00000 -0.00094 -0.00094 2.05444 R22 2.91357 -0.00026 0.00000 -0.00261 -0.00271 2.91086 R23 2.09419 -0.00010 0.00000 0.00056 0.00064 2.09483 R24 2.10226 -0.00007 0.00000 0.00022 0.00022 2.10248 R25 2.83689 -0.00014 0.00000 0.00095 0.00080 2.83769 R26 2.10074 -0.00029 0.00000 -0.00090 -0.00076 2.09998 R27 2.09611 -0.00005 0.00000 -0.00082 -0.00082 2.09529 R28 2.05577 0.00001 0.00000 -0.00079 -0.00079 2.05498 A1 2.03267 -0.00001 0.00000 0.00010 0.00010 2.03277 A2 1.89264 -0.00001 0.00000 -0.00021 -0.00021 1.89243 A3 1.89243 -0.00002 0.00000 -0.00017 -0.00016 1.89227 A4 1.89175 0.00002 0.00000 0.00053 0.00054 1.89228 A5 1.89192 -0.00001 0.00000 -0.00026 -0.00027 1.89165 A6 1.85462 0.00004 0.00000 0.00001 0.00000 1.85462 A7 2.38407 -0.00027 0.00000 -0.00562 -0.00616 2.37791 A8 1.92846 0.00025 0.00000 0.00265 0.00255 1.93100 A9 1.91354 -0.00011 0.00000 0.00662 0.00663 1.92017 A10 1.97062 0.00002 0.00000 0.00284 0.00336 1.97399 A11 2.02448 0.00009 0.00000 0.01175 0.01151 2.03599 A12 2.38049 0.00003 0.00000 0.00716 0.00681 2.38730 A13 1.93177 -0.00013 0.00000 -0.00251 -0.00238 1.92939 A14 1.97090 0.00010 0.00000 -0.00459 -0.00440 1.96650 A15 2.44737 0.00006 0.00000 0.02697 0.02690 2.47427 A16 0.78090 -0.00007 0.00000 -0.00491 -0.00549 0.77541 A17 1.89213 0.00008 0.00000 -0.00132 -0.00169 1.89044 A18 1.96671 0.00009 0.00000 -0.01513 -0.01518 1.95153 A19 0.63881 -0.00014 0.00000 -0.01988 -0.02003 0.61878 A20 1.85407 0.00001 0.00000 0.00087 0.00080 1.85487 A21 1.85575 -0.00017 0.00000 -0.00093 -0.00090 1.85485 A22 2.10909 -0.00012 0.00000 -0.00117 -0.00140 2.10769 A23 2.04085 0.00007 0.00000 0.00037 0.00049 2.04134 A24 2.13324 0.00005 0.00000 0.00080 0.00091 2.13415 A25 2.10832 0.00002 0.00000 0.00059 0.00048 2.10880 A26 2.04054 -0.00001 0.00000 -0.00053 -0.00047 2.04006 A27 2.13432 -0.00001 0.00000 -0.00007 -0.00001 2.13431 A28 1.50248 -0.00011 0.00000 -0.00894 -0.00886 1.49363 A29 1.86717 0.00020 0.00000 0.04329 0.04335 1.91052 A30 1.37983 -0.00006 0.00000 -0.02917 -0.02909 1.35074 A31 2.13766 0.00001 0.00000 -0.00722 -0.00761 2.13005 A32 2.13229 -0.00001 0.00000 0.00227 0.00207 2.13437 A33 2.01268 -0.00001 0.00000 0.00485 0.00544 2.01812 A34 1.99914 -0.00004 0.00000 -0.00856 -0.00948 1.98966 A35 1.91873 -0.00006 0.00000 0.00695 0.00731 1.92604 A36 1.88153 0.00001 0.00000 -0.00101 -0.00068 1.88085 A37 1.90541 0.00009 0.00000 0.00073 0.00114 1.90655 A38 1.90869 -0.00002 0.00000 0.00123 0.00131 1.91000 A39 1.84384 0.00002 0.00000 0.00139 0.00115 1.84499 A40 1.99606 0.00014 0.00000 -0.00480 -0.00543 1.99064 A41 1.91702 -0.00007 0.00000 -0.00148 -0.00101 1.91601 A42 1.90341 -0.00005 0.00000 0.00215 0.00231 1.90572 A43 1.88716 -0.00002 0.00000 -0.00046 -0.00048 1.88667 A44 1.91352 -0.00004 0.00000 0.00284 0.00306 1.91658 A45 1.84024 0.00004 0.00000 0.00230 0.00211 1.84235 A46 1.32467 -0.00005 0.00000 -0.00506 -0.00506 1.31962 A47 1.45782 0.00007 0.00000 -0.02454 -0.02477 1.43305 A48 1.93534 -0.00003 0.00000 0.02332 0.02339 1.95873 A49 1.59446 -0.00002 0.00000 -0.01426 -0.01436 1.58010 A50 1.31192 0.00005 0.00000 -0.02273 -0.02291 1.28901 A51 1.78521 -0.00002 0.00000 0.03103 0.03115 1.81636 A52 2.13935 -0.00002 0.00000 -0.00707 -0.00747 2.13188 A53 2.13285 -0.00004 0.00000 0.00212 0.00225 2.13510 A54 2.01077 0.00005 0.00000 0.00482 0.00507 2.01584 A55 1.57980 -0.00002 0.00000 -0.04261 -0.04258 1.53723 A56 2.13081 0.00007 0.00000 0.04458 0.04506 2.17586 D1 2.01810 0.00002 0.00000 0.00473 0.00472 2.02282 D2 -2.04343 0.00002 0.00000 0.00508 0.00506 -2.03836 D3 -0.01318 0.00003 0.00000 0.00504 0.00501 -0.00817 D4 -2.01811 -0.00002 0.00000 -0.00573 -0.00574 -2.02385 D5 2.04344 0.00002 0.00000 -0.00556 -0.00557 2.03787 D6 0.01331 -0.00002 0.00000 -0.00606 -0.00607 0.00725 D7 0.00069 0.00011 0.00000 0.02611 0.02589 0.02657 D8 -3.13170 0.00004 0.00000 0.01702 0.01681 -3.11489 D9 3.13259 0.00010 0.00000 0.00731 0.00723 3.13982 D10 0.00021 0.00003 0.00000 -0.00178 -0.00185 -0.00164 D11 0.88006 -0.00012 0.00000 -0.01523 -0.01520 0.86486 D12 -2.25233 -0.00019 0.00000 -0.02432 -0.02427 -2.27660 D13 0.43916 -0.00010 0.00000 -0.05735 -0.05745 0.38171 D14 -2.69258 -0.00008 0.00000 -0.03823 -0.03846 -2.73105 D15 -0.00865 0.00000 0.00000 0.00495 0.00500 -0.00365 D16 3.12572 -0.00002 0.00000 -0.00913 -0.00909 3.11663 D17 2.18258 0.00013 0.00000 0.02584 0.02596 2.20855 D18 0.81624 0.00015 0.00000 -0.01160 -0.01173 0.80451 D19 -1.38217 0.00018 0.00000 -0.01523 -0.01539 -1.39756 D20 2.90173 0.00010 0.00000 -0.01253 -0.01248 2.88925 D21 -1.38256 -0.00017 0.00000 -0.03027 -0.03048 -1.41304 D22 2.70222 -0.00014 0.00000 -0.03390 -0.03414 2.66808 D23 0.70293 -0.00022 0.00000 -0.03120 -0.03123 0.67170 D24 -0.87953 0.00013 0.00000 0.03762 0.03754 -0.84199 D25 -0.20008 0.00001 0.00000 0.01555 0.01522 -0.18486 D26 2.25272 0.00020 0.00000 0.04686 0.04676 2.29947 D27 2.93216 0.00008 0.00000 0.02480 0.02444 2.95661 D28 0.00833 -0.00004 0.00000 -0.00216 -0.00210 0.00622 D29 -3.12637 -0.00009 0.00000 -0.00903 -0.00890 -3.13527 D30 2.42217 -0.00007 0.00000 -0.01211 -0.01198 2.41019 D31 0.26797 -0.00004 0.00000 -0.01236 -0.01248 0.25549 D32 -1.70699 -0.00011 0.00000 -0.00852 -0.00838 -1.71537 D33 0.89473 0.00007 0.00000 0.05476 0.05508 0.94981 D34 -0.42023 0.00001 0.00000 0.00997 0.00997 -0.41025 D35 -0.68440 -0.00003 0.00000 -0.02932 -0.02926 -0.71366 D36 1.45908 -0.00003 0.00000 -0.03476 -0.03498 1.42410 D37 -2.84573 -0.00007 0.00000 -0.04035 -0.04078 -2.88651 D38 -2.49088 -0.00008 0.00000 -0.00528 -0.00515 -2.49603 D39 -0.34740 -0.00008 0.00000 -0.01073 -0.01087 -0.35827 D40 1.63097 -0.00011 0.00000 -0.01632 -0.01667 1.61430 D41 -1.12512 0.00001 0.00000 -0.00164 -0.00174 -1.12687 D42 0.45699 -0.00002 0.00000 0.00838 0.00834 0.46533 D43 -0.13331 -0.00002 0.00000 -0.02281 -0.02269 -0.15601 D44 3.00368 0.00003 0.00000 -0.02323 -0.02318 2.98049 D45 3.00872 -0.00002 0.00000 -0.02478 -0.02468 2.98404 D46 -0.13748 0.00003 0.00000 -0.02519 -0.02517 -0.16264 D47 -1.28885 -0.00003 0.00000 0.02588 0.02593 -1.26291 D48 -1.29900 -0.00002 0.00000 0.02957 0.02964 -1.26937 D49 -0.02113 0.00003 0.00000 -0.00590 -0.00591 -0.02704 D50 -3.13950 0.00003 0.00000 0.00138 0.00133 -3.13817 D51 1.85228 -0.00003 0.00000 0.02795 0.02802 1.88030 D52 1.84212 -0.00002 0.00000 0.03165 0.03173 1.87385 D53 3.12000 0.00003 0.00000 -0.00383 -0.00382 3.11618 D54 0.00163 0.00003 0.00000 0.00345 0.00342 0.00505 D55 1.85480 0.00015 0.00000 0.04081 0.04076 1.89556 D56 -0.02432 -0.00001 0.00000 -0.00410 -0.00411 -0.02843 D57 -3.12871 0.00000 0.00000 -0.00096 -0.00106 -3.12977 D58 -1.28194 0.00010 0.00000 0.04125 0.04128 -1.24066 D59 3.12213 -0.00006 0.00000 -0.00365 -0.00359 3.11854 D60 0.01774 -0.00004 0.00000 -0.00052 -0.00054 0.01720 D61 -1.37697 0.00001 0.00000 0.03845 0.03846 -1.33851 D62 0.77577 0.00006 0.00000 0.03858 0.03869 0.81446 D63 2.77754 0.00005 0.00000 0.04329 0.04350 2.82104 D64 0.30383 0.00001 0.00000 0.05378 0.05354 0.35737 D65 2.45657 0.00006 0.00000 0.05392 0.05377 2.51034 D66 -1.82485 0.00005 0.00000 0.05862 0.05858 -1.76627 D67 -2.87260 -0.00001 0.00000 0.05082 0.05063 -2.82197 D68 -0.71986 0.00004 0.00000 0.05095 0.05087 -0.66900 D69 1.28190 0.00003 0.00000 0.05566 0.05568 1.33758 D70 -0.41920 -0.00004 0.00000 -0.07670 -0.07667 -0.49587 D71 1.70603 -0.00002 0.00000 -0.08180 -0.08185 1.62417 D72 -2.56849 -0.00004 0.00000 -0.07865 -0.07859 -2.64708 D73 -2.57908 0.00000 0.00000 -0.08022 -0.08030 -2.65938 D74 -0.45385 0.00001 0.00000 -0.08532 -0.08549 -0.53934 D75 1.55482 -0.00001 0.00000 -0.08218 -0.08222 1.47260 D76 1.69460 -0.00006 0.00000 -0.08295 -0.08303 1.61157 D77 -2.46336 -0.00005 0.00000 -0.08806 -0.08821 -2.55157 D78 -0.45469 -0.00007 0.00000 -0.08491 -0.08495 -0.53964 D79 -0.60402 0.00001 0.00000 0.00068 0.00131 -0.60270 D80 1.60267 -0.00001 0.00000 -0.00484 -0.00485 1.59782 D81 -2.62966 0.00002 0.00000 -0.00229 -0.00212 -2.63178 D82 1.49903 -0.00001 0.00000 0.03458 0.03458 1.53361 D83 1.73042 0.00001 0.00000 0.02550 0.02543 1.75585 D84 0.30024 -0.00001 0.00000 0.05617 0.05614 0.35638 D85 -2.86307 0.00000 0.00000 0.04934 0.04934 -2.81373 D86 -0.64249 0.00001 0.00000 0.04010 0.03990 -0.60258 D87 -0.41110 0.00003 0.00000 0.03102 0.03075 -0.38035 D88 -1.84128 0.00001 0.00000 0.06169 0.06146 -1.77982 D89 1.27860 0.00001 0.00000 0.05486 0.05466 1.33326 D90 -2.64034 -0.00001 0.00000 0.03614 0.03607 -2.60427 D91 -2.40895 0.00001 0.00000 0.02706 0.02691 -2.38204 D92 2.44406 -0.00001 0.00000 0.05773 0.05762 2.50168 D93 -0.71925 -0.00001 0.00000 0.05090 0.05083 -0.66843 D94 -1.53615 -0.00015 0.00000 -0.00872 -0.00863 -1.54478 D95 0.65287 -0.00005 0.00000 -0.01601 -0.01639 0.63648 D96 2.69855 -0.00008 0.00000 -0.01177 -0.01201 2.68655 Item Value Threshold Converged? Maximum Force 0.000696 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.140468 0.001800 NO RMS Displacement 0.033341 0.001200 NO Predicted change in Energy=-1.835095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.468488 0.116993 -0.115889 2 6 0 1.344377 0.476732 -0.891687 3 6 0 1.521161 -0.855086 -0.829735 4 1 0 3.680753 0.194808 0.957965 5 1 0 0.547068 1.139065 -1.157661 6 1 0 0.942963 -1.726694 -1.039666 7 1 0 4.328740 0.201490 -0.791871 8 8 0 2.811199 -1.160127 -0.364314 9 8 0 2.501834 1.149520 -0.470467 10 6 0 -1.203435 0.551655 1.617466 11 6 0 -1.135971 -0.880396 1.317731 12 6 0 -1.810637 -1.398471 0.278629 13 6 0 -2.690341 -0.554747 -0.601869 14 6 0 -2.374923 0.951832 -0.543257 15 6 0 -1.791534 1.404642 0.764239 16 1 0 -0.759623 0.880853 2.554516 17 1 0 -0.514947 -1.490953 1.970067 18 1 0 -1.786198 -2.459061 0.040997 19 1 0 -2.628326 -0.900254 -1.653361 20 1 0 -1.659690 1.217992 -1.351035 21 1 0 -1.853230 2.472624 0.959560 22 1 0 -3.297783 1.526179 -0.762002 23 1 0 -3.744931 -0.724566 -0.290669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289786 0.000000 3 C 2.290545 1.344927 0.000000 4 H 1.097394 2.993217 2.993658 0.000000 5 H 3.265672 1.070107 2.243441 3.897111 0.000000 6 H 3.260493 2.244574 1.066810 3.895920 2.895380 7 H 1.097326 2.998690 3.000048 1.865973 3.913297 8 O 1.457662 2.260308 1.404943 2.083361 3.322946 9 O 1.458169 1.403487 2.260363 2.083685 2.072065 10 C 5.002031 3.576704 3.923153 4.941414 3.333263 11 C 4.924539 3.588238 3.416518 4.948366 3.610874 12 C 5.506490 3.852290 3.553113 5.758073 3.749772 13 C 6.214385 4.174553 4.228341 6.601951 3.695771 14 C 5.918197 3.765676 4.304241 6.284741 2.991752 15 C 5.486392 3.665658 4.315214 5.607777 3.038633 16 H 5.058801 4.057887 4.434931 4.768288 3.943903 17 H 4.775401 3.939353 3.519794 4.633578 4.222269 18 H 5.854263 4.391956 3.777503 6.145845 4.452799 19 H 6.369439 4.273009 4.230678 6.915393 3.806267 20 H 5.388506 3.128080 3.832390 5.907514 2.216620 21 H 5.918300 4.199452 5.065742 5.984432 3.467339 22 H 6.941591 4.761072 5.375614 7.309637 3.884493 23 H 7.264446 5.263592 5.295219 7.585850 4.758787 6 7 8 9 10 6 H 0.000000 7 H 3.904200 0.000000 8 O 2.065769 2.083204 0.000000 9 O 3.320643 2.083182 2.332690 0.000000 10 C 4.105880 6.044210 4.793218 4.294872 0.000000 11 C 3.255074 5.956842 4.299729 4.533413 1.464638 12 C 3.070496 6.434112 4.672424 5.064663 2.442165 13 C 3.842658 7.062258 5.539842 5.466303 2.891447 14 C 4.292935 6.750105 5.602522 4.881305 2.490231 15 C 4.531756 6.428593 5.388583 4.474662 1.342178 16 H 4.755654 6.127910 5.043405 4.456434 1.087843 17 H 3.352546 5.827004 4.077012 4.693535 2.184169 18 H 3.025312 6.720466 4.794535 5.627670 3.448084 19 H 3.716683 7.096250 5.596213 5.649721 3.851839 20 H 3.942325 6.099773 5.159255 4.254218 3.076390 21 H 5.426774 6.814860 6.058583 4.770971 2.131946 22 H 5.351841 7.740771 6.685361 5.819143 3.316302 23 H 4.851969 8.142048 6.570995 6.524308 3.424751 11 12 13 14 15 11 C 0.000000 12 C 1.342874 0.000000 13 C 2.491381 1.503670 0.000000 14 C 2.890560 2.553006 1.540358 0.000000 15 C 2.440803 2.844930 2.552119 1.501642 0.000000 16 H 2.184782 3.388158 3.968802 3.494343 2.131734 17 H 1.088114 2.132681 3.496237 3.967809 3.386468 18 H 2.131907 1.087161 2.203897 3.510291 3.930816 19 H 3.324892 2.156251 1.108537 2.174112 3.443480 20 H 3.435088 3.086173 2.183139 1.111263 2.127583 21 H 3.447535 3.930758 3.507676 2.200780 1.087448 22 H 3.845819 3.442106 2.173679 1.108780 2.147782 23 H 3.068861 2.125968 1.112585 2.179686 3.076055 16 17 18 19 20 16 H 0.000000 17 H 2.454977 0.000000 18 H 4.304261 2.504919 0.000000 19 H 4.936661 4.236097 2.451511 0.000000 20 H 4.022079 4.436050 3.933761 2.348749 0.000000 21 H 2.504715 4.303728 5.016949 4.336408 2.636364 22 H 4.225872 4.930665 4.337261 2.670256 1.767848 23 H 4.425439 4.016350 2.637254 1.770481 3.040746 21 22 23 21 H 0.000000 22 H 2.438497 0.000000 23 H 3.919647 2.342637 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.355585 0.237900 0.309577 2 6 0 1.337235 0.472986 -0.745941 3 6 0 1.539868 -0.845134 -0.571789 4 1 0 3.428915 0.392080 1.393609 5 1 0 0.562548 1.088741 -1.153169 6 1 0 1.015863 -1.747992 -0.791674 7 1 0 4.291529 0.308446 -0.258892 8 8 0 2.768679 -1.074608 0.069482 9 8 0 2.414348 1.211270 -0.231605 10 6 0 -1.507134 0.621039 1.417494 11 6 0 -1.364760 -0.824149 1.226903 12 6 0 -1.889420 -1.431210 0.150093 13 6 0 -2.673275 -0.677016 -0.888072 14 6 0 -2.407569 0.840242 -0.893873 15 6 0 -2.005480 1.396345 0.441793 16 1 0 -1.193592 1.025143 2.377596 17 1 0 -0.814876 -1.369482 1.991254 18 1 0 -1.807321 -2.503423 -0.009708 19 1 0 -2.470357 -1.087213 -1.897734 20 1 0 -1.603646 1.078439 -1.623171 21 1 0 -2.119398 2.471911 0.554591 22 1 0 -3.310388 1.366936 -1.263881 23 1 0 -3.753794 -0.862906 -0.698952 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0032646 0.5801743 0.5458095 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 349.3017905632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.003721 0.001794 -0.001638 Ang= 0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.579868344905E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9984 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 0.000044058 -0.000017010 -0.000046789 2 6 -0.000811634 -0.000051056 0.000513891 3 6 0.001046040 0.000305799 0.000016073 4 1 0.000023350 0.000022578 0.000011416 5 1 0.000682525 -0.000084662 0.000341333 6 1 -0.000713772 -0.000315920 0.000091233 7 1 0.000016287 0.000002425 0.000004218 8 8 0.000091240 -0.000095387 -0.000172284 9 8 -0.000090412 0.000245291 -0.000343394 10 6 -0.000429357 -0.000119175 -0.000309044 11 6 -0.000370718 -0.000213002 -0.000911006 12 6 -0.000308912 0.001751583 -0.000140733 13 6 0.000672951 -0.001116960 0.000550267 14 6 -0.000215967 0.000705051 0.000048626 15 6 0.000335582 -0.000717863 -0.000020010 16 1 0.000015013 -0.000066117 -0.000011929 17 1 -0.000032164 0.000026509 -0.000004016 18 1 -0.000095617 0.000252760 -0.000148253 19 1 0.000062860 -0.000193011 0.000665429 20 1 -0.000033169 -0.000171553 -0.000149553 21 1 0.000011610 -0.000069804 0.000054286 22 1 -0.000029682 -0.000081621 -0.000086393 23 1 0.000129888 0.000001145 0.000046630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001751583 RMS 0.000415427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001512633 RMS 0.000200297 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00108 0.00001 0.00019 0.00515 0.00572 Eigenvalues --- 0.00694 0.00764 0.00874 0.01028 0.01298 Eigenvalues --- 0.01423 0.01492 0.01631 0.01691 0.01809 Eigenvalues --- 0.02034 0.02233 0.02317 0.02663 0.02967 Eigenvalues --- 0.03160 0.03212 0.04029 0.04628 0.04679 Eigenvalues --- 0.05002 0.05567 0.05675 0.05720 0.05847 Eigenvalues --- 0.06510 0.07256 0.08350 0.08582 0.08900 Eigenvalues --- 0.10077 0.10170 0.10951 0.12929 0.19474 Eigenvalues --- 0.20749 0.21217 0.22581 0.22856 0.23564 Eigenvalues --- 0.23997 0.25021 0.25184 0.26277 0.26505 Eigenvalues --- 0.26724 0.27648 0.28424 0.29190 0.30281 Eigenvalues --- 0.31848 0.32439 0.33117 0.38794 0.42092 Eigenvalues --- 0.57038 0.58591 0.67536 Eigenvectors required to have negative eigenvalues: R12 D33 D14 D13 D11 1 -0.51128 -0.35409 0.29229 0.24225 0.19724 D12 D18 D19 A50 D20 1 0.17992 -0.16995 -0.15630 -0.14603 -0.13155 RFO step: Lambda0=1.792957180D-04 Lambda=-1.94376393D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.03244995 RMS(Int)= 0.00206337 Iteration 2 RMS(Cart)= 0.00183751 RMS(Int)= 0.00053249 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00053248 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07377 0.00002 0.00000 -0.00006 -0.00006 2.07371 R2 2.07365 0.00001 0.00000 0.00006 0.00006 2.07371 R3 2.75458 0.00007 0.00000 -0.00040 -0.00047 2.75411 R4 2.75554 0.00010 0.00000 -0.00055 -0.00057 2.75497 R5 2.54154 -0.00001 0.00000 -0.00209 -0.00155 2.53999 R6 2.02221 -0.00037 0.00000 -0.00489 -0.00473 2.01748 R7 2.65221 -0.00003 0.00000 0.00161 0.00167 2.65388 R8 6.92709 -0.00012 0.00000 0.08764 0.08789 7.01498 R9 2.01598 0.00056 0.00000 -0.00270 -0.00250 2.01348 R10 2.65496 0.00003 0.00000 -0.00067 -0.00069 2.65427 R11 5.74218 0.00002 0.00000 0.10323 0.10135 5.84353 R12 4.18880 0.00029 0.00000 -0.04224 -0.04112 4.14769 R13 5.80240 0.00018 0.00000 0.07472 0.07568 5.87808 R14 7.02351 -0.00029 0.00000 0.22144 0.22034 7.24386 R15 2.76776 -0.00041 0.00000 0.00043 0.00054 2.76831 R16 2.53635 -0.00061 0.00000 0.00061 0.00057 2.53692 R17 2.05573 -0.00002 0.00000 -0.00007 -0.00007 2.05565 R18 2.53766 -0.00108 0.00000 -0.00049 -0.00040 2.53726 R19 2.05624 -0.00004 0.00000 0.00011 0.00011 2.05635 R20 2.84153 -0.00151 0.00000 -0.00213 -0.00183 2.83969 R21 2.05444 -0.00022 0.00000 -0.00018 -0.00018 2.05425 R22 2.91086 0.00000 0.00000 0.00199 0.00169 2.91254 R23 2.09483 -0.00059 0.00000 -0.00249 -0.00274 2.09210 R24 2.10248 -0.00011 0.00000 -0.00004 -0.00004 2.10244 R25 2.83769 -0.00030 0.00000 0.00468 0.00551 2.84320 R26 2.09998 0.00010 0.00000 0.00240 0.00369 2.10367 R27 2.09529 0.00000 0.00000 -0.00066 -0.00066 2.09463 R28 2.05498 -0.00006 0.00000 -0.00034 -0.00034 2.05464 A1 2.03277 -0.00002 0.00000 -0.00001 -0.00001 2.03276 A2 1.89243 0.00003 0.00000 0.00001 -0.00002 1.89241 A3 1.89227 -0.00001 0.00000 0.00060 0.00055 1.89282 A4 1.89228 -0.00001 0.00000 0.00007 0.00010 1.89239 A5 1.89165 0.00000 0.00000 -0.00003 0.00002 1.89167 A6 1.85462 0.00001 0.00000 -0.00073 -0.00072 1.85390 A7 2.37791 0.00010 0.00000 0.00788 0.00864 2.38655 A8 1.93100 -0.00006 0.00000 -0.00237 -0.00268 1.92832 A9 1.92017 0.00004 0.00000 0.01299 0.01256 1.93273 A10 1.97399 -0.00004 0.00000 -0.00550 -0.00598 1.96801 A11 2.03599 0.00015 0.00000 -0.02439 -0.02313 2.01286 A12 2.38730 -0.00034 0.00000 -0.00143 -0.00136 2.38594 A13 1.92939 0.00013 0.00000 0.00228 0.00235 1.93174 A14 1.96650 0.00021 0.00000 -0.00085 -0.00099 1.96551 A15 2.47427 0.00008 0.00000 0.05123 0.04887 2.52314 A16 0.77541 -0.00004 0.00000 -0.01535 -0.01496 0.76045 A17 1.89044 0.00008 0.00000 -0.01359 -0.01469 1.87575 A18 1.95153 0.00022 0.00000 -0.04866 -0.04846 1.90307 A19 0.61878 -0.00029 0.00000 -0.02263 -0.02233 0.59645 A20 1.85487 -0.00011 0.00000 -0.00044 -0.00042 1.85445 A21 1.85485 0.00002 0.00000 0.00130 0.00150 1.85635 A22 2.10769 -0.00016 0.00000 0.00103 0.00092 2.10861 A23 2.04134 0.00001 0.00000 -0.00020 -0.00014 2.04120 A24 2.13415 0.00014 0.00000 -0.00083 -0.00077 2.13338 A25 2.10880 0.00010 0.00000 0.00108 0.00130 2.11011 A26 2.04006 -0.00006 0.00000 -0.00061 -0.00073 2.03934 A27 2.13431 -0.00004 0.00000 -0.00047 -0.00058 2.13373 A28 1.49363 -0.00014 0.00000 -0.02050 -0.02014 1.47349 A29 1.91052 0.00026 0.00000 0.04793 0.04734 1.95786 A30 1.35074 -0.00008 0.00000 -0.02238 -0.02192 1.32882 A31 2.13005 0.00026 0.00000 -0.00126 -0.00123 2.12883 A32 2.13437 -0.00008 0.00000 0.00104 0.00069 2.13506 A33 2.01812 -0.00018 0.00000 0.00016 0.00046 2.01858 A34 1.98966 0.00000 0.00000 -0.00354 -0.00408 1.98558 A35 1.92604 -0.00004 0.00000 -0.00089 -0.00035 1.92569 A36 1.88085 0.00002 0.00000 0.00129 0.00145 1.88230 A37 1.90655 0.00003 0.00000 0.00487 0.00463 1.91117 A38 1.91000 0.00001 0.00000 -0.00082 -0.00038 1.90963 A39 1.84499 -0.00003 0.00000 -0.00081 -0.00113 1.84385 A40 1.99064 -0.00025 0.00000 0.00004 0.00045 1.99108 A41 1.91601 0.00008 0.00000 -0.00275 -0.00394 1.91207 A42 1.90572 0.00003 0.00000 -0.00025 -0.00018 1.90554 A43 1.88667 0.00003 0.00000 -0.00029 0.00036 1.88703 A44 1.91658 0.00012 0.00000 0.00151 0.00107 1.91765 A45 1.84235 0.00001 0.00000 0.00188 0.00238 1.84473 A46 1.31962 -0.00001 0.00000 -0.00229 -0.00230 1.31732 A47 1.43305 0.00010 0.00000 -0.01844 -0.01906 1.41399 A48 1.95873 -0.00006 0.00000 0.01546 0.01569 1.97442 A49 1.58010 -0.00006 0.00000 -0.00501 -0.00577 1.57433 A50 1.28901 0.00012 0.00000 -0.03250 -0.03205 1.25696 A51 1.81636 -0.00003 0.00000 0.03197 0.03190 1.84826 A52 2.13188 0.00000 0.00000 -0.00558 -0.00598 2.12590 A53 2.13510 0.00009 0.00000 0.00179 0.00189 2.13699 A54 2.01584 -0.00008 0.00000 0.00365 0.00393 2.01977 A55 1.53723 0.00008 0.00000 -0.02012 -0.02034 1.51689 A56 2.17586 -0.00006 0.00000 0.03111 0.02941 2.20527 D1 2.02282 0.00001 0.00000 0.00454 0.00458 2.02740 D2 -2.03836 0.00000 0.00000 0.00459 0.00462 -2.03374 D3 -0.00817 0.00000 0.00000 0.00422 0.00432 -0.00385 D4 -2.02385 -0.00002 0.00000 -0.00225 -0.00227 -2.02612 D5 2.03787 0.00001 0.00000 -0.00263 -0.00264 2.03522 D6 0.00725 0.00001 0.00000 -0.00233 -0.00240 0.00485 D7 0.02657 -0.00014 0.00000 0.00577 0.00707 0.03365 D8 -3.11489 -0.00012 0.00000 0.00308 0.00450 -3.11039 D9 3.13982 0.00001 0.00000 0.00604 0.00599 -3.13738 D10 -0.00164 0.00003 0.00000 0.00335 0.00341 0.00177 D11 0.86486 -0.00017 0.00000 0.03002 0.02890 0.89376 D12 -2.27660 -0.00016 0.00000 0.02732 0.02632 -2.25028 D13 0.38171 -0.00008 0.00000 0.07782 0.07801 0.45972 D14 -2.73105 -0.00023 0.00000 0.07750 0.07907 -2.65198 D15 -0.00365 -0.00003 0.00000 -0.00053 -0.00052 -0.00417 D16 3.11663 0.00009 0.00000 -0.00010 -0.00108 3.11555 D17 2.20855 0.00010 0.00000 -0.00507 -0.00465 2.20390 D18 0.80451 -0.00022 0.00000 -0.06674 -0.06686 0.73764 D19 -1.39756 -0.00017 0.00000 -0.06919 -0.06931 -1.46687 D20 2.88925 -0.00012 0.00000 -0.06653 -0.06652 2.82272 D21 -1.41304 -0.00029 0.00000 -0.05480 -0.05514 -1.46818 D22 2.66808 -0.00024 0.00000 -0.05725 -0.05759 2.61049 D23 0.67170 -0.00020 0.00000 -0.05459 -0.05480 0.61690 D24 -0.84199 0.00028 0.00000 0.03583 0.03651 -0.80548 D25 -0.18486 -0.00001 0.00000 0.00725 0.00786 -0.17700 D26 2.29947 0.00026 0.00000 0.03857 0.03912 2.33859 D27 2.95661 -0.00003 0.00000 0.00999 0.01047 2.96707 D28 0.00622 -0.00002 0.00000 -0.00471 -0.00482 0.00140 D29 -3.13527 -0.00001 0.00000 -0.00671 -0.00674 3.14118 D30 2.41019 -0.00002 0.00000 0.01546 0.01577 2.42595 D31 0.25549 -0.00002 0.00000 0.01380 0.01377 0.26926 D32 -1.71537 0.00004 0.00000 0.02148 0.02183 -1.69354 D33 0.94981 0.00008 0.00000 -0.13144 -0.13332 0.81649 D34 -0.41025 0.00010 0.00000 -0.02846 -0.02828 -0.43853 D35 -0.71366 -0.00008 0.00000 -0.06748 -0.06720 -0.78086 D36 1.42410 0.00019 0.00000 -0.07002 -0.06995 1.35415 D37 -2.88651 -0.00005 0.00000 -0.08077 -0.08087 -2.96738 D38 -2.49603 -0.00033 0.00000 -0.00129 -0.00133 -2.49736 D39 -0.35827 -0.00007 0.00000 -0.00383 -0.00408 -0.36235 D40 1.61430 -0.00031 0.00000 -0.01458 -0.01499 1.59931 D41 -1.12687 0.00018 0.00000 -0.03841 -0.03866 -1.16552 D42 0.46533 -0.00009 0.00000 -0.00281 -0.00282 0.46251 D43 -0.15601 -0.00012 0.00000 -0.00539 -0.00562 -0.16162 D44 2.98049 0.00002 0.00000 -0.00512 -0.00549 2.97500 D45 2.98404 -0.00014 0.00000 -0.00411 -0.00396 2.98009 D46 -0.16264 0.00000 0.00000 -0.00384 -0.00383 -0.16647 D47 -1.26291 -0.00012 0.00000 0.02251 0.02336 -1.23956 D48 -1.26937 -0.00009 0.00000 0.04107 0.04114 -1.22823 D49 -0.02704 0.00001 0.00000 -0.00006 0.00020 -0.02683 D50 -3.13817 -0.00003 0.00000 0.00564 0.00621 -3.13195 D51 1.88030 -0.00010 0.00000 0.02116 0.02161 1.90191 D52 1.87385 -0.00007 0.00000 0.03972 0.03939 1.91324 D53 3.11618 0.00003 0.00000 -0.00141 -0.00155 3.11463 D54 0.00505 -0.00001 0.00000 0.00429 0.00446 0.00951 D55 1.89556 0.00028 0.00000 0.04093 0.04033 1.93589 D56 -0.02843 0.00002 0.00000 -0.00278 -0.00294 -0.03137 D57 -3.12977 0.00011 0.00000 -0.00074 -0.00080 -3.13056 D58 -1.24066 0.00014 0.00000 0.04064 0.04020 -1.20046 D59 3.11854 -0.00012 0.00000 -0.00307 -0.00307 3.11547 D60 0.01720 -0.00003 0.00000 -0.00102 -0.00093 0.01627 D61 -1.33851 -0.00002 0.00000 0.00836 0.00874 -1.32978 D62 0.81446 0.00000 0.00000 0.01148 0.01155 0.82601 D63 2.82104 -0.00004 0.00000 0.01077 0.01083 2.83187 D64 0.35737 0.00010 0.00000 0.01439 0.01480 0.37217 D65 2.51034 0.00011 0.00000 0.01752 0.01762 2.52796 D66 -1.76627 0.00007 0.00000 0.01681 0.01689 -1.74938 D67 -2.82197 0.00001 0.00000 0.01249 0.01280 -2.80917 D68 -0.66900 0.00003 0.00000 0.01562 0.01562 -0.65338 D69 1.33758 -0.00001 0.00000 0.01491 0.01489 1.35247 D70 -0.49587 -0.00006 0.00000 -0.01902 -0.01952 -0.51539 D71 1.62417 -0.00014 0.00000 -0.02141 -0.02166 1.60251 D72 -2.64708 -0.00006 0.00000 -0.02083 -0.02109 -2.66817 D73 -2.65938 -0.00004 0.00000 -0.01907 -0.01967 -2.67905 D74 -0.53934 -0.00012 0.00000 -0.02146 -0.02181 -0.56115 D75 1.47260 -0.00004 0.00000 -0.02087 -0.02124 1.45136 D76 1.61157 -0.00003 0.00000 -0.02034 -0.02068 1.59089 D77 -2.55157 -0.00011 0.00000 -0.02273 -0.02282 -2.57439 D78 -0.53964 -0.00003 0.00000 -0.02215 -0.02225 -0.56189 D79 -0.60270 0.00002 0.00000 0.01657 0.01641 -0.58629 D80 1.59782 0.00002 0.00000 0.01490 0.01424 1.61207 D81 -2.63178 0.00003 0.00000 0.01594 0.01550 -2.61627 D82 1.53361 0.00005 0.00000 -0.00186 -0.00192 1.53169 D83 1.75585 -0.00001 0.00000 -0.01406 -0.01434 1.74151 D84 0.35638 -0.00001 0.00000 0.01231 0.01253 0.36891 D85 -2.81373 0.00003 0.00000 0.00696 0.00688 -2.80685 D86 -0.60258 0.00009 0.00000 0.00185 0.00257 -0.60002 D87 -0.38035 0.00003 0.00000 -0.01034 -0.00985 -0.39019 D88 -1.77982 0.00003 0.00000 0.01603 0.01702 -1.76280 D89 1.33326 0.00007 0.00000 0.01068 0.01137 1.34463 D90 -2.60427 0.00001 0.00000 -0.00101 -0.00102 -2.60529 D91 -2.38204 -0.00006 0.00000 -0.01320 -0.01343 -2.39547 D92 2.50168 -0.00006 0.00000 0.01317 0.01343 2.51511 D93 -0.66843 -0.00002 0.00000 0.00782 0.00778 -0.66065 D94 -1.54478 0.00013 0.00000 0.05073 0.05056 -1.49422 D95 0.63648 -0.00011 0.00000 0.04879 0.04880 0.68527 D96 2.68655 0.00004 0.00000 0.05137 0.05144 2.73799 Item Value Threshold Converged? Maximum Force 0.001513 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.154645 0.001800 NO RMS Displacement 0.033622 0.001200 NO Predicted change in Energy=-1.865854D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.481570 0.148774 -0.129183 2 6 0 1.346575 0.425698 -0.914174 3 6 0 1.557589 -0.896693 -0.798508 4 1 0 3.695655 0.276642 0.939469 5 1 0 0.538920 1.061911 -1.201766 6 1 0 1.002703 -1.788924 -0.975380 7 1 0 4.337303 0.224686 -0.811937 8 8 0 2.853440 -1.152308 -0.320730 9 8 0 2.489573 1.141835 -0.523070 10 6 0 -1.221591 0.539084 1.630364 11 6 0 -1.152967 -0.888000 1.306756 12 6 0 -1.824745 -1.390372 0.258389 13 6 0 -2.705539 -0.533748 -0.606773 14 6 0 -2.375961 0.970005 -0.532202 15 6 0 -1.802635 1.408078 0.788055 16 1 0 -0.783012 0.851992 2.575381 17 1 0 -0.532796 -1.508581 1.950482 18 1 0 -1.798438 -2.446726 0.003183 19 1 0 -2.655617 -0.871271 -1.659975 20 1 0 -1.645590 1.231392 -1.330629 21 1 0 -1.860473 2.473416 0.997482 22 1 0 -3.289925 1.554783 -0.758746 23 1 0 -3.759022 -0.697644 -0.288799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291528 0.000000 3 C 2.289695 1.344107 0.000000 4 H 1.097360 2.996062 2.994763 0.000000 5 H 3.262429 1.067606 2.244199 3.894420 0.000000 6 H 3.258145 2.241996 1.065486 3.896820 2.897172 7 H 1.097358 2.999218 2.997412 1.865967 3.909043 8 O 1.457413 2.261177 1.404579 2.083104 3.322046 9 O 1.457867 1.404371 2.258331 2.083798 2.066897 10 C 5.036672 3.617044 3.960393 4.972476 3.375456 11 C 4.961427 3.592499 3.432102 5.000043 3.599628 12 C 5.538606 3.838005 3.577838 5.806688 3.705759 13 C 6.242936 4.175483 4.282843 6.634974 3.664240 14 C 5.928534 3.781462 4.362143 6.285785 2.992206 15 C 5.509083 3.712167 4.372671 5.615538 3.092265 16 H 5.098612 4.110215 4.463119 4.802676 4.007294 17 H 4.815285 3.934429 3.507287 4.699890 4.206266 18 H 5.884949 4.357003 3.782621 6.203098 4.384709 19 H 6.406940 4.272692 4.300450 6.957979 3.761943 20 H 5.376179 3.126601 3.882300 5.881649 2.194861 21 H 5.933866 4.258255 5.125071 5.974926 3.547693 22 H 6.944520 4.774529 5.432283 7.301774 3.885774 23 H 7.291644 5.264990 5.344696 7.617748 4.733059 6 7 8 9 10 6 H 0.000000 7 H 3.898833 0.000000 8 O 2.063753 2.083085 0.000000 9 O 3.317336 2.082957 2.331616 0.000000 10 C 4.142102 6.079883 4.824257 4.332820 0.000000 11 C 3.265995 5.989157 4.332421 4.553746 1.464924 12 C 3.110545 6.459477 4.719901 5.063210 2.443136 13 C 3.932225 7.086532 5.600597 5.459283 2.890996 14 C 4.384458 6.760301 5.647617 4.868577 2.488967 15 C 4.604395 6.454396 5.428077 4.495886 1.342478 16 H 4.771910 6.171309 5.062456 4.515997 1.087804 17 H 3.316176 5.861146 4.092912 4.719945 2.183998 18 H 3.039190 6.741526 4.839463 5.616205 3.448991 19 H 3.833283 7.128900 5.676466 5.640757 3.856406 20 H 4.032613 6.089130 5.190683 4.214232 3.070268 21 H 5.500683 6.836900 6.091349 4.796675 2.133155 22 H 5.445545 7.742518 6.727639 5.799023 3.319262 23 H 4.933185 8.165466 6.628152 6.517938 3.413392 11 12 13 14 15 11 C 0.000000 12 C 1.342660 0.000000 13 C 2.489492 1.502700 0.000000 14 C 2.886116 2.549559 1.541251 0.000000 15 C 2.441945 2.848219 2.555674 1.504556 0.000000 16 H 2.184914 3.388488 3.967680 3.494064 2.131524 17 H 1.088171 2.132202 3.494377 3.962874 3.386831 18 H 2.132032 1.087064 2.203262 3.506312 3.933898 19 H 3.325617 2.154050 1.107090 2.177241 3.451936 20 H 3.419108 3.070947 2.182470 1.113217 2.131831 21 H 3.448962 3.934004 3.511525 2.205880 1.087268 22 H 3.847087 3.443145 2.174066 1.108430 2.150848 23 H 3.061626 2.126197 1.112563 2.180173 3.069386 16 17 18 19 20 16 H 0.000000 17 H 2.454671 0.000000 18 H 4.304513 2.504784 0.000000 19 H 4.941105 4.236500 2.445998 0.000000 20 H 4.018071 4.417177 3.915478 2.355805 0.000000 21 H 2.505934 4.304328 5.019988 4.345258 2.647432 22 H 4.230240 4.932127 4.337873 2.664639 1.770725 23 H 4.411522 4.010054 2.643564 1.768551 3.045190 21 22 23 21 H 0.000000 22 H 2.443677 0.000000 23 H 3.913391 2.348261 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.366903 0.277396 0.305426 2 6 0 1.342208 0.438942 -0.755523 3 6 0 1.575753 -0.867841 -0.544816 4 1 0 3.439077 0.464491 1.384308 5 1 0 0.559370 1.030993 -1.175551 6 1 0 1.074580 -1.786988 -0.742944 7 1 0 4.300100 0.350911 -0.267228 8 8 0 2.807077 -1.053203 0.105049 9 8 0 2.404316 1.213862 -0.261878 10 6 0 -1.531721 0.582898 1.436011 11 6 0 -1.380223 -0.854788 1.199135 12 6 0 -1.897664 -1.431197 0.102438 13 6 0 -2.685868 -0.649741 -0.910561 14 6 0 -2.413099 0.866747 -0.874304 15 6 0 -2.026036 1.388599 0.482730 16 1 0 -1.226689 0.956789 2.410937 17 1 0 -0.829137 -1.420737 1.947547 18 1 0 -1.807802 -2.497039 -0.091503 19 1 0 -2.492078 -1.035857 -1.929878 20 1 0 -1.594916 1.115284 -1.587086 21 1 0 -2.141583 2.460056 0.626879 22 1 0 -3.307594 1.406587 -1.244531 23 1 0 -3.765991 -0.835864 -0.719538 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0029441 0.5736335 0.5403969 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 348.7856938230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005741 0.000989 -0.001528 Ang= -0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.579626875250E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9984 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 0.000039453 0.000105445 -0.000030021 2 6 0.000968915 0.000642058 0.001104813 3 6 0.000695489 -0.000461679 -0.000055060 4 1 0.000011049 0.000036144 0.000027097 5 1 -0.000632061 0.000235488 -0.000171567 6 1 -0.001149724 -0.001011692 0.000064101 7 1 0.000045912 0.000034715 0.000011031 8 8 0.000184628 -0.000108615 -0.000288462 9 8 0.000021362 0.000542569 -0.000226112 10 6 -0.000497094 0.000224023 -0.000459265 11 6 -0.000154002 -0.000043670 -0.000496169 12 6 -0.000318176 0.001301712 0.000229578 13 6 0.000544305 -0.000101229 0.001182781 14 6 0.000613046 0.001057584 0.000251182 15 6 0.000162906 -0.002217856 -0.001719755 16 1 0.000006562 -0.000119162 0.000036011 17 1 0.000025378 0.000064468 -0.000001581 18 1 -0.000038126 0.000192357 -0.000106544 19 1 0.000143651 0.000058688 -0.000054286 20 1 -0.000629520 -0.000070685 0.000734691 21 1 -0.000251513 -0.000320870 -0.000125104 22 1 0.000120218 -0.000035150 -0.000040321 23 1 0.000087342 -0.000004648 0.000132965 ------------------------------------------------------------------- Cartesian Forces: Max 0.002217856 RMS 0.000560237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001792311 RMS 0.000290780 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00104 -0.00006 0.00027 0.00516 0.00571 Eigenvalues --- 0.00692 0.00765 0.00874 0.01026 0.01294 Eigenvalues --- 0.01416 0.01491 0.01630 0.01693 0.01821 Eigenvalues --- 0.02035 0.02230 0.02316 0.02660 0.02965 Eigenvalues --- 0.03150 0.03204 0.04009 0.04612 0.04652 Eigenvalues --- 0.04983 0.05551 0.05661 0.05700 0.05815 Eigenvalues --- 0.06451 0.07254 0.08275 0.08583 0.08899 Eigenvalues --- 0.10077 0.10163 0.10931 0.12926 0.19446 Eigenvalues --- 0.20709 0.21130 0.22489 0.22823 0.23553 Eigenvalues --- 0.23995 0.25007 0.25176 0.26274 0.26498 Eigenvalues --- 0.26714 0.27644 0.28421 0.29125 0.30215 Eigenvalues --- 0.31796 0.32421 0.33068 0.38752 0.42062 Eigenvalues --- 0.56912 0.58542 0.67468 Eigenvectors required to have negative eigenvalues: R14 R12 R8 D11 D24 1 -0.56132 -0.47709 -0.25097 0.14141 -0.14065 D14 A29 D12 D26 D55 1 0.13588 -0.13461 0.13042 -0.12954 -0.11783 RFO step: Lambda0=3.088223214D-04 Lambda=-3.10303133D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.03155408 RMS(Int)= 0.00217286 Iteration 2 RMS(Cart)= 0.00242114 RMS(Int)= 0.00056187 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00056186 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07371 0.00003 0.00000 -0.00001 -0.00001 2.07370 R2 2.07371 0.00003 0.00000 -0.00001 -0.00001 2.07370 R3 2.75411 0.00040 0.00000 0.00037 0.00026 2.75437 R4 2.75497 0.00014 0.00000 -0.00024 -0.00027 2.75470 R5 2.53999 0.00091 0.00000 -0.00044 0.00003 2.54002 R6 2.01748 0.00065 0.00000 -0.00285 -0.00304 2.01444 R7 2.65388 0.00011 0.00000 0.00046 0.00055 2.65443 R8 7.01498 0.00009 0.00000 -0.09333 -0.09275 6.92223 R9 2.01348 0.00122 0.00000 0.00051 0.00057 2.01404 R10 2.65427 0.00013 0.00000 -0.00068 -0.00071 2.65356 R11 5.84353 -0.00055 0.00000 -0.09333 -0.09520 5.74833 R12 4.14769 0.00031 0.00000 -0.06215 -0.06115 4.08653 R13 5.87808 0.00018 0.00000 -0.07744 -0.07654 5.80154 R14 7.24386 -0.00022 0.00000 -0.22168 -0.22279 7.02106 R15 2.76831 -0.00068 0.00000 -0.00035 -0.00028 2.76803 R16 2.53692 -0.00073 0.00000 -0.00016 -0.00018 2.53673 R17 2.05565 0.00000 0.00000 -0.00001 -0.00001 2.05565 R18 2.53726 -0.00096 0.00000 -0.00054 -0.00051 2.53675 R19 2.05635 -0.00002 0.00000 0.00003 0.00003 2.05637 R20 2.83969 -0.00094 0.00000 -0.00143 -0.00113 2.83856 R21 2.05425 -0.00016 0.00000 0.00004 0.00004 2.05429 R22 2.91254 -0.00065 0.00000 0.00089 0.00072 2.91327 R23 2.09210 0.00001 0.00000 0.00014 -0.00013 2.09197 R24 2.10244 -0.00004 0.00000 0.00004 0.00004 2.10247 R25 2.84320 -0.00179 0.00000 0.00077 0.00143 2.84463 R26 2.10367 -0.00070 0.00000 0.00014 0.00141 2.10509 R27 2.09463 -0.00011 0.00000 -0.00027 -0.00027 2.09435 R28 2.05464 -0.00033 0.00000 -0.00012 -0.00012 2.05452 A1 2.03276 -0.00002 0.00000 -0.00002 -0.00002 2.03274 A2 1.89241 -0.00003 0.00000 0.00005 0.00003 1.89244 A3 1.89282 -0.00007 0.00000 0.00030 0.00025 1.89307 A4 1.89239 -0.00001 0.00000 -0.00026 -0.00024 1.89215 A5 1.89167 -0.00006 0.00000 -0.00007 -0.00002 1.89165 A6 1.85390 0.00021 0.00000 0.00001 0.00000 1.85390 A7 2.38655 -0.00025 0.00000 0.00113 0.00177 2.38832 A8 1.92832 0.00018 0.00000 -0.00029 -0.00070 1.92762 A9 1.93273 -0.00027 0.00000 -0.00682 -0.00703 1.92570 A10 1.96801 0.00006 0.00000 -0.00066 -0.00094 1.96707 A11 2.01286 0.00036 0.00000 0.01971 0.02103 2.03389 A12 2.38594 -0.00029 0.00000 -0.00300 -0.00308 2.38286 A13 1.93174 -0.00027 0.00000 0.00054 0.00071 1.93245 A14 1.96551 0.00056 0.00000 0.00246 0.00237 1.96788 A15 2.52314 0.00008 0.00000 -0.05714 -0.05933 2.46381 A16 0.76045 -0.00034 0.00000 0.01572 0.01657 0.77703 A17 1.87575 -0.00001 0.00000 0.01418 0.01328 1.88903 A18 1.90307 0.00007 0.00000 0.04778 0.04802 1.95109 A19 0.59645 -0.00012 0.00000 0.02108 0.02133 0.61778 A20 1.85445 0.00003 0.00000 -0.00022 -0.00022 1.85423 A21 1.85635 -0.00016 0.00000 -0.00006 0.00020 1.85655 A22 2.10861 0.00002 0.00000 -0.00018 -0.00027 2.10834 A23 2.04120 -0.00013 0.00000 -0.00001 0.00003 2.04122 A24 2.13338 0.00012 0.00000 0.00020 0.00024 2.13362 A25 2.11011 -0.00040 0.00000 -0.00042 -0.00029 2.10981 A26 2.03934 0.00014 0.00000 0.00039 0.00033 2.03966 A27 2.13373 0.00026 0.00000 0.00004 -0.00003 2.13370 A28 1.47349 0.00002 0.00000 0.02802 0.02848 1.50197 A29 1.95786 0.00018 0.00000 -0.05015 -0.05072 1.90714 A30 1.32882 -0.00014 0.00000 0.01847 0.01873 1.34754 A31 2.12883 0.00005 0.00000 -0.00016 -0.00002 2.12881 A32 2.13506 0.00001 0.00000 0.00175 0.00135 2.13641 A33 2.01858 -0.00007 0.00000 -0.00159 -0.00134 2.01725 A34 1.98558 0.00029 0.00000 0.00076 0.00033 1.98591 A35 1.92569 -0.00003 0.00000 -0.00178 -0.00142 1.92427 A36 1.88230 -0.00008 0.00000 -0.00023 -0.00006 1.88224 A37 1.91117 -0.00018 0.00000 0.00151 0.00140 1.91258 A38 1.90963 -0.00010 0.00000 -0.00087 -0.00053 1.90909 A39 1.84385 0.00008 0.00000 0.00056 0.00025 1.84410 A40 1.99108 -0.00052 0.00000 -0.00295 -0.00264 1.98844 A41 1.91207 0.00024 0.00000 0.00199 0.00176 1.91383 A42 1.90554 0.00007 0.00000 -0.00005 -0.00018 1.90536 A43 1.88703 0.00018 0.00000 0.00000 -0.00023 1.88680 A44 1.91765 0.00014 0.00000 0.00223 0.00214 1.91979 A45 1.84473 -0.00008 0.00000 -0.00109 -0.00070 1.84403 A46 1.31732 0.00009 0.00000 0.01392 0.01404 1.33136 A47 1.41399 0.00032 0.00000 -0.00179 -0.00261 1.41138 A48 1.97442 -0.00012 0.00000 -0.01304 -0.01270 1.96172 A49 1.57433 0.00016 0.00000 0.01785 0.01722 1.59155 A50 1.25696 0.00023 0.00000 0.01036 0.01059 1.26755 A51 1.84826 -0.00016 0.00000 -0.02936 -0.02919 1.81907 A52 2.12590 0.00048 0.00000 0.00052 0.00026 2.12616 A53 2.13699 -0.00011 0.00000 -0.00041 -0.00022 2.13677 A54 2.01977 -0.00037 0.00000 -0.00008 -0.00004 2.01973 A55 1.51689 0.00005 0.00000 0.01718 0.01692 1.53381 A56 2.20527 0.00009 0.00000 0.00508 0.00288 2.20815 D1 2.02740 0.00000 0.00000 0.00002 0.00007 2.02746 D2 -2.03374 -0.00005 0.00000 -0.00015 -0.00010 -2.03385 D3 -0.00385 -0.00002 0.00000 -0.00036 -0.00024 -0.00409 D4 -2.02612 -0.00005 0.00000 0.00081 0.00082 -2.02530 D5 2.03522 0.00006 0.00000 0.00069 0.00069 2.03592 D6 0.00485 -0.00001 0.00000 0.00102 0.00098 0.00583 D7 0.03365 0.00003 0.00000 -0.01144 -0.00980 0.02384 D8 -3.11039 0.00001 0.00000 -0.00785 -0.00620 -3.11659 D9 -3.13738 -0.00003 0.00000 -0.00241 -0.00231 -3.13968 D10 0.00177 -0.00004 0.00000 0.00118 0.00130 0.00307 D11 0.89376 -0.00044 0.00000 -0.02299 -0.02415 0.86961 D12 -2.25028 -0.00045 0.00000 -0.01940 -0.02055 -2.27082 D13 0.45972 0.00004 0.00000 -0.07755 -0.07687 0.38284 D14 -2.65198 0.00010 0.00000 -0.08674 -0.08449 -2.73647 D15 -0.00417 0.00003 0.00000 -0.00137 -0.00141 -0.00558 D16 3.11555 -0.00002 0.00000 0.00538 0.00420 3.11975 D17 2.20390 0.00011 0.00000 0.00509 0.00564 2.20953 D18 0.73764 0.00018 0.00000 0.05527 0.05523 0.79287 D19 -1.46687 -0.00018 0.00000 0.05930 0.05918 -1.40769 D20 2.82272 0.00010 0.00000 0.06035 0.06041 2.88313 D21 -1.46818 -0.00014 0.00000 0.04543 0.04499 -1.42319 D22 2.61049 -0.00049 0.00000 0.04946 0.04894 2.65943 D23 0.61690 -0.00022 0.00000 0.05051 0.05017 0.66707 D24 -0.80548 0.00015 0.00000 -0.03508 -0.03432 -0.83980 D25 -0.17700 0.00002 0.00000 -0.00766 -0.00707 -0.18407 D26 2.33859 0.00017 0.00000 -0.03871 -0.03797 2.30062 D27 2.96707 0.00004 0.00000 -0.01129 -0.01073 2.95634 D28 0.00140 0.00004 0.00000 -0.00048 -0.00063 0.00077 D29 3.14118 0.00002 0.00000 0.00217 0.00205 -3.13996 D30 2.42595 0.00030 0.00000 -0.03198 -0.03162 2.39433 D31 0.26926 -0.00010 0.00000 -0.02344 -0.02341 0.24585 D32 -1.69354 0.00021 0.00000 -0.03201 -0.03184 -1.72538 D33 0.81649 -0.00023 0.00000 0.15268 0.15069 0.96718 D34 -0.43853 0.00025 0.00000 0.03641 0.03730 -0.40124 D35 -0.78086 -0.00001 0.00000 0.06186 0.06214 -0.71872 D36 1.35415 0.00008 0.00000 0.06633 0.06619 1.42033 D37 -2.96738 -0.00006 0.00000 0.07583 0.07559 -2.89180 D38 -2.49736 -0.00014 0.00000 -0.00503 -0.00486 -2.50222 D39 -0.36235 -0.00005 0.00000 -0.00057 -0.00082 -0.36317 D40 1.59931 -0.00018 0.00000 0.00893 0.00858 1.60789 D41 -1.16552 0.00000 0.00000 0.04871 0.04830 -1.11722 D42 0.46251 -0.00014 0.00000 0.01019 0.01022 0.47273 D43 -0.16162 -0.00017 0.00000 -0.00257 -0.00264 -0.16426 D44 2.97500 0.00002 0.00000 -0.00143 -0.00164 2.97336 D45 2.98009 -0.00026 0.00000 -0.00398 -0.00374 2.97634 D46 -0.16647 -0.00007 0.00000 -0.00284 -0.00274 -0.16922 D47 -1.23956 -0.00024 0.00000 -0.01014 -0.00923 -1.24879 D48 -1.22823 -0.00027 0.00000 -0.02629 -0.02605 -1.25428 D49 -0.02683 0.00000 0.00000 -0.00214 -0.00211 -0.02894 D50 -3.13195 -0.00016 0.00000 -0.00282 -0.00241 -3.13436 D51 1.90191 -0.00014 0.00000 -0.00866 -0.00807 1.89384 D52 1.91324 -0.00017 0.00000 -0.02481 -0.02489 1.88835 D53 3.11463 0.00010 0.00000 -0.00066 -0.00095 3.11369 D54 0.00951 -0.00006 0.00000 -0.00134 -0.00125 0.00827 D55 1.93589 0.00034 0.00000 -0.03906 -0.03946 1.89643 D56 -0.03137 0.00011 0.00000 0.00278 0.00268 -0.02869 D57 -3.13056 0.00017 0.00000 0.00300 0.00296 -3.12761 D58 -1.20046 0.00014 0.00000 -0.04026 -0.04052 -1.24098 D59 3.11547 -0.00010 0.00000 0.00158 0.00163 3.11709 D60 0.01627 -0.00003 0.00000 0.00180 0.00190 0.01818 D61 -1.32978 -0.00006 0.00000 0.00015 0.00027 -1.32950 D62 0.82601 -0.00011 0.00000 0.00133 0.00126 0.82728 D63 2.83187 -0.00008 0.00000 0.00092 0.00078 2.83265 D64 0.37217 0.00011 0.00000 0.00161 0.00187 0.37404 D65 2.52796 0.00006 0.00000 0.00278 0.00286 2.53082 D66 -1.74938 0.00010 0.00000 0.00238 0.00238 -1.74700 D67 -2.80917 0.00005 0.00000 0.00148 0.00167 -2.80750 D68 -0.65338 0.00000 0.00000 0.00265 0.00267 -0.65071 D69 1.35247 0.00004 0.00000 0.00225 0.00218 1.35465 D70 -0.51539 -0.00012 0.00000 -0.00504 -0.00538 -0.52076 D71 1.60251 -0.00007 0.00000 -0.00558 -0.00619 1.59632 D72 -2.66817 0.00001 0.00000 -0.00582 -0.00615 -2.67432 D73 -2.67905 -0.00016 0.00000 -0.00442 -0.00483 -2.68388 D74 -0.56115 -0.00011 0.00000 -0.00496 -0.00565 -0.56680 D75 1.45136 -0.00003 0.00000 -0.00520 -0.00561 1.44575 D76 1.59089 -0.00009 0.00000 -0.00544 -0.00562 1.58528 D77 -2.57439 -0.00004 0.00000 -0.00599 -0.00643 -2.58082 D78 -0.56189 0.00004 0.00000 -0.00622 -0.00639 -0.56828 D79 -0.58629 0.00008 0.00000 -0.02535 -0.02576 -0.61205 D80 1.61207 0.00030 0.00000 -0.02455 -0.02534 1.58673 D81 -2.61627 0.00014 0.00000 -0.02451 -0.02512 -2.64140 D82 1.53169 0.00020 0.00000 0.02133 0.02125 1.55294 D83 1.74151 0.00020 0.00000 0.03492 0.03452 1.77603 D84 0.36891 0.00006 0.00000 0.00540 0.00569 0.37460 D85 -2.80685 0.00021 0.00000 0.00603 0.00597 -2.80088 D86 -0.60002 0.00011 0.00000 0.02073 0.02092 -0.57909 D87 -0.39019 0.00011 0.00000 0.03433 0.03418 -0.35601 D88 -1.76280 -0.00003 0.00000 0.00481 0.00536 -1.75744 D89 1.34463 0.00012 0.00000 0.00544 0.00564 1.35027 D90 -2.60529 0.00003 0.00000 0.02085 0.02075 -2.58454 D91 -2.39547 0.00003 0.00000 0.03444 0.03401 -2.36146 D92 2.51511 -0.00011 0.00000 0.00493 0.00518 2.52030 D93 -0.66065 0.00004 0.00000 0.00556 0.00546 -0.65519 D94 -1.49422 0.00013 0.00000 -0.06085 -0.06154 -1.55577 D95 0.68527 -0.00024 0.00000 -0.06323 -0.06384 0.62143 D96 2.73799 -0.00003 0.00000 -0.06120 -0.06183 2.67615 Item Value Threshold Converged? Maximum Force 0.001792 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.141880 0.001800 NO RMS Displacement 0.032493 0.001200 NO Predicted change in Energy=-1.650936D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.463583 0.124073 -0.126447 2 6 0 1.332834 0.473989 -0.894479 3 6 0 1.518127 -0.855774 -0.830781 4 1 0 3.681995 0.206367 0.945798 5 1 0 0.541071 1.136991 -1.158840 6 1 0 0.942055 -1.727841 -1.039439 7 1 0 4.319587 0.208675 -0.807832 8 8 0 2.808901 -1.155872 -0.366416 9 8 0 2.491459 1.151251 -0.479775 10 6 0 -1.217302 0.547026 1.631253 11 6 0 -1.145021 -0.883605 1.325246 12 6 0 -1.810602 -1.399062 0.279630 13 6 0 -2.684897 -0.553481 -0.601797 14 6 0 -2.353000 0.951013 -0.547226 15 6 0 -1.792466 1.405078 0.773981 16 1 0 -0.787326 0.871430 2.576342 17 1 0 -0.528220 -1.495956 1.980020 18 1 0 -1.784742 -2.458521 0.037489 19 1 0 -2.630039 -0.907789 -1.649152 20 1 0 -1.612772 1.200451 -1.341430 21 1 0 -1.854755 2.472431 0.971191 22 1 0 -3.263179 1.533613 -0.793086 23 1 0 -3.740275 -0.710456 -0.286561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291813 0.000000 3 C 2.289320 1.344121 0.000000 4 H 1.097354 2.996130 2.994445 0.000000 5 H 3.260815 1.065996 2.243518 3.893709 0.000000 6 H 3.259025 2.240932 1.065785 3.897383 2.895221 7 H 1.097354 2.999765 2.996958 1.865945 3.906682 8 O 1.457551 2.261431 1.404204 2.083241 3.320875 9 O 1.457725 1.404661 2.258037 2.083852 2.065271 10 C 5.017876 3.589965 3.938532 4.958730 3.350306 11 C 4.935794 3.593049 3.426600 4.963074 3.618894 12 C 5.504713 3.842921 3.550861 5.761059 3.745814 13 C 6.203938 4.157346 4.220098 6.596191 3.684408 14 C 5.890122 3.732762 4.281415 6.261372 2.963833 15 C 5.484323 3.663085 4.318188 5.606795 3.041885 16 H 5.092528 4.086519 4.461709 4.803729 3.973254 17 H 4.795435 3.950563 3.535247 4.657620 4.234174 18 H 5.851631 4.380349 3.772484 6.149135 4.446157 19 H 6.365187 4.264177 4.228442 6.914975 3.804927 20 H 5.329555 3.066612 3.780391 5.852706 2.162499 21 H 5.916444 4.199431 5.069555 5.982582 3.472811 22 H 6.905110 4.717671 5.345230 7.281534 3.842317 23 H 7.253803 5.244894 5.288487 7.579536 4.743822 6 7 8 9 10 6 H 0.000000 7 H 3.900187 0.000000 8 O 2.065241 2.083029 0.000000 9 O 3.317084 2.082817 2.331616 0.000000 10 C 4.119519 6.059766 4.806335 4.310038 0.000000 11 C 3.265020 5.966996 4.309217 4.541225 1.464776 12 C 3.070042 6.430133 4.670795 5.058509 2.442570 13 C 3.837374 7.048839 5.531736 5.451207 2.889891 14 C 4.275035 6.718810 5.578251 4.849065 2.489737 15 C 4.536660 6.425785 5.388094 4.470832 1.342380 16 H 4.777117 6.162179 5.069777 4.490945 1.087801 17 H 3.366394 5.846291 4.093629 4.709220 2.184089 18 H 3.021438 6.715009 4.791826 5.619956 3.448969 19 H 3.715386 7.088837 5.593659 5.642413 3.856601 20 H 3.897850 6.038313 5.104322 4.193993 3.069236 21 H 5.432041 6.812637 6.058338 4.768689 2.132889 22 H 5.327454 7.697663 6.654738 5.775830 3.322106 23 H 4.850373 8.128832 6.564791 6.506749 3.409496 11 12 13 14 15 11 C 0.000000 12 C 1.342388 0.000000 13 C 2.488713 1.502103 0.000000 14 C 2.886380 2.549655 1.541634 0.000000 15 C 2.441546 2.847440 2.554438 1.505312 0.000000 16 H 2.184797 3.387789 3.966323 3.494903 2.131570 17 H 1.088185 2.131951 3.493608 3.962884 3.386569 18 H 2.132586 1.087086 2.201850 3.505671 3.933177 19 H 3.324591 2.152447 1.107021 2.178563 3.452892 20 H 3.416612 3.069925 2.184671 1.113965 2.132868 21 H 3.448486 3.933022 3.509925 2.206480 1.087204 22 H 3.849268 3.444022 2.174158 1.108285 2.152956 23 H 3.059942 2.125651 1.112582 2.180127 3.064995 16 17 18 19 20 16 H 0.000000 17 H 2.455047 0.000000 18 H 4.304555 2.505755 0.000000 19 H 4.941256 4.234911 2.442141 0.000000 20 H 4.017282 4.413490 3.913958 2.360975 0.000000 21 H 2.505817 4.304129 5.019063 4.346625 2.650416 22 H 4.233365 4.934411 4.337369 2.663487 1.770740 23 H 4.406641 4.008952 2.642887 1.768677 3.048046 21 22 23 21 H 0.000000 22 H 2.444936 0.000000 23 H 3.907415 2.349475 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.352889 0.240233 0.312343 2 6 0 1.331687 0.469463 -0.743403 3 6 0 1.540530 -0.846693 -0.567961 4 1 0 3.428188 0.397108 1.395812 5 1 0 0.564498 1.087586 -1.150456 6 1 0 1.018516 -1.748991 -0.789898 7 1 0 4.287668 0.310458 -0.258133 8 8 0 2.767275 -1.073513 0.076586 9 8 0 2.409306 1.209957 -0.230102 10 6 0 -1.525635 0.615697 1.425047 11 6 0 -1.378306 -0.828122 1.226930 12 6 0 -1.889414 -1.430382 0.141547 13 6 0 -2.662936 -0.671739 -0.898855 14 6 0 -2.378867 0.843492 -0.902805 15 6 0 -2.006099 1.398334 0.445957 16 1 0 -1.230218 1.013163 2.393582 17 1 0 -0.836476 -1.377027 1.994569 18 1 0 -1.805720 -2.501513 -0.024070 19 1 0 -2.463752 -1.089205 -1.904610 20 1 0 -1.548354 1.067152 -1.610719 21 1 0 -2.120271 2.473289 0.561928 22 1 0 -3.263810 1.378611 -1.301324 23 1 0 -3.746011 -0.843879 -0.711360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9974234 0.5813107 0.5473534 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 349.4013588394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004910 0.000541 0.001799 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.579519207071E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9984 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 0.000046150 0.000096965 -0.000045606 2 6 0.002009825 0.000239621 0.001041404 3 6 0.000226155 -0.000529498 -0.000080305 4 1 -0.000001324 0.000029849 0.000026127 5 1 -0.001361004 0.000697515 -0.000233971 6 1 -0.000947103 -0.001026636 0.000092666 7 1 0.000058175 0.000037610 0.000015376 8 8 0.000181006 -0.000130882 -0.000277442 9 8 0.000064384 0.000594332 -0.000129877 10 6 -0.000510495 0.000243745 -0.000447212 11 6 0.000009111 -0.000169757 -0.000187084 12 6 -0.000305932 0.001000722 0.000132901 13 6 0.000352587 0.000321990 0.000848709 14 6 0.000929779 0.000852976 0.000489027 15 6 -0.000086062 -0.002019134 -0.002163915 16 1 0.000012536 -0.000095288 0.000041207 17 1 0.000029499 0.000065106 0.000011473 18 1 0.000109801 0.000135278 -0.000008734 19 1 0.000088514 0.000234484 -0.000161678 20 1 -0.000876721 -0.000300639 0.000994533 21 1 -0.000237983 -0.000298547 -0.000159407 22 1 0.000160745 0.000002398 0.000101062 23 1 0.000048357 0.000017789 0.000100746 ------------------------------------------------------------------- Cartesian Forces: Max 0.002163915 RMS 0.000611964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002139964 RMS 0.000311918 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00186 -0.00022 0.00009 0.00521 0.00572 Eigenvalues --- 0.00693 0.00789 0.00881 0.01026 0.01299 Eigenvalues --- 0.01426 0.01497 0.01631 0.01690 0.01812 Eigenvalues --- 0.02038 0.02231 0.02314 0.02662 0.02971 Eigenvalues --- 0.03156 0.03242 0.04030 0.04639 0.04676 Eigenvalues --- 0.05008 0.05575 0.05675 0.05731 0.05857 Eigenvalues --- 0.06526 0.07256 0.08310 0.08582 0.08900 Eigenvalues --- 0.10082 0.10170 0.10943 0.12961 0.19576 Eigenvalues --- 0.20715 0.21155 0.22625 0.22833 0.23561 Eigenvalues --- 0.23997 0.25020 0.25184 0.26274 0.26501 Eigenvalues --- 0.26719 0.27648 0.28427 0.29197 0.30259 Eigenvalues --- 0.31845 0.32436 0.33098 0.38788 0.42085 Eigenvalues --- 0.57025 0.58586 0.67538 Eigenvectors required to have negative eigenvalues: R12 R14 D33 D77 D74 1 0.29395 -0.28479 -0.21148 0.19794 0.19143 D71 D78 D76 D75 D72 1 0.19037 0.18104 0.17620 0.17453 0.17347 RFO step: Lambda0=1.083500816D-04 Lambda=-6.14282251D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.329 Iteration 1 RMS(Cart)= 0.02995390 RMS(Int)= 0.00310719 Iteration 2 RMS(Cart)= 0.00288372 RMS(Int)= 0.00021537 Iteration 3 RMS(Cart)= 0.00000568 RMS(Int)= 0.00021527 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07370 0.00003 0.00000 0.00012 0.00012 2.07382 R2 2.07370 0.00004 0.00000 -0.00009 -0.00009 2.07361 R3 2.75437 0.00043 0.00000 0.00077 0.00065 2.75502 R4 2.75470 0.00016 0.00000 0.00008 0.00003 2.75473 R5 2.54002 0.00091 0.00000 0.00263 0.00272 2.54274 R6 2.01444 0.00126 0.00000 -0.00008 -0.00020 2.01424 R7 2.65443 0.00015 0.00000 0.00037 0.00046 2.65489 R8 6.92223 0.00037 0.00000 0.04221 0.04219 6.96441 R9 2.01404 0.00111 0.00000 0.00396 0.00391 2.01795 R10 2.65356 0.00014 0.00000 -0.00117 -0.00119 2.65237 R11 5.74833 -0.00071 0.00000 0.02105 0.02048 5.76881 R12 4.08653 0.00022 0.00000 0.24906 0.24938 4.33591 R13 5.80154 0.00007 0.00000 0.02155 0.02166 5.82320 R14 7.02106 -0.00006 0.00000 0.09879 0.09859 7.11965 R15 2.76803 -0.00055 0.00000 -0.00192 -0.00190 2.76613 R16 2.53673 -0.00058 0.00000 -0.00156 -0.00161 2.53512 R17 2.05565 0.00001 0.00000 0.00012 0.00012 2.05577 R18 2.53675 -0.00071 0.00000 -0.00144 -0.00139 2.53535 R19 2.05637 -0.00001 0.00000 -0.00010 -0.00010 2.05627 R20 2.83856 -0.00054 0.00000 -0.00387 -0.00376 2.83481 R21 2.05429 -0.00013 0.00000 0.00041 0.00041 2.05470 R22 2.91327 -0.00086 0.00000 -0.00008 -0.00001 2.91326 R23 2.09197 0.00006 0.00000 -0.00059 -0.00065 2.09132 R24 2.10247 -0.00002 0.00000 -0.00002 -0.00002 2.10245 R25 2.84463 -0.00214 0.00000 -0.00271 -0.00244 2.84219 R26 2.10509 -0.00104 0.00000 -0.00220 -0.00126 2.10383 R27 2.09435 -0.00015 0.00000 0.00003 0.00003 2.09438 R28 2.05452 -0.00031 0.00000 0.00037 0.00037 2.05488 A1 2.03274 -0.00002 0.00000 -0.00020 -0.00020 2.03253 A2 1.89244 -0.00005 0.00000 0.00006 0.00008 1.89252 A3 1.89307 -0.00008 0.00000 -0.00026 -0.00025 1.89282 A4 1.89215 0.00000 0.00000 -0.00041 -0.00041 1.89174 A5 1.89165 -0.00006 0.00000 0.00030 0.00032 1.89197 A6 1.85390 0.00024 0.00000 0.00059 0.00053 1.85443 A7 2.38832 -0.00038 0.00000 0.00052 0.00053 2.38885 A8 1.92762 0.00025 0.00000 -0.00120 -0.00155 1.92607 A9 1.92570 -0.00033 0.00000 0.00424 0.00414 1.92983 A10 1.96707 0.00013 0.00000 0.00110 0.00118 1.96825 A11 2.03389 0.00039 0.00000 0.02823 0.02832 2.06221 A12 2.38286 -0.00020 0.00000 -0.00691 -0.00709 2.37577 A13 1.93245 -0.00031 0.00000 0.00092 0.00114 1.93359 A14 1.96788 0.00051 0.00000 0.00598 0.00594 1.97381 A15 2.46381 0.00006 0.00000 -0.00330 -0.00377 2.46004 A16 0.77703 -0.00046 0.00000 -0.00382 -0.00474 0.77229 A17 1.88903 0.00000 0.00000 0.01864 0.01861 1.90764 A18 1.95109 0.00000 0.00000 0.02377 0.02366 1.97475 A19 0.61778 -0.00007 0.00000 -0.01100 -0.01098 0.60680 A20 1.85423 0.00004 0.00000 -0.00055 -0.00059 1.85364 A21 1.85655 -0.00022 0.00000 0.00020 0.00042 1.85697 A22 2.10834 0.00010 0.00000 -0.00158 -0.00182 2.10652 A23 2.04122 -0.00015 0.00000 0.00009 0.00020 2.04143 A24 2.13362 0.00006 0.00000 0.00150 0.00161 2.13523 A25 2.10981 -0.00055 0.00000 -0.00267 -0.00277 2.10704 A26 2.03966 0.00021 0.00000 0.00102 0.00107 2.04073 A27 2.13370 0.00034 0.00000 0.00166 0.00171 2.13541 A28 1.50197 0.00007 0.00000 -0.03235 -0.03227 1.46970 A29 1.90714 0.00015 0.00000 0.02693 0.02690 1.93404 A30 1.34754 -0.00020 0.00000 0.00706 0.00711 1.35465 A31 2.12881 -0.00001 0.00000 0.00435 0.00453 2.13334 A32 2.13641 -0.00004 0.00000 -0.00171 -0.00171 2.13470 A33 2.01725 0.00005 0.00000 -0.00260 -0.00278 2.01447 A34 1.98591 0.00027 0.00000 0.00279 0.00274 1.98865 A35 1.92427 -0.00001 0.00000 -0.00286 -0.00273 1.92153 A36 1.88224 -0.00007 0.00000 0.00085 0.00080 1.88304 A37 1.91258 -0.00017 0.00000 -0.00175 -0.00179 1.91078 A38 1.90909 -0.00012 0.00000 0.00065 0.00070 1.90979 A39 1.84410 0.00008 0.00000 0.00022 0.00017 1.84428 A40 1.98844 -0.00034 0.00000 -0.00275 -0.00316 1.98528 A41 1.91383 0.00016 0.00000 0.00159 0.00164 1.91547 A42 1.90536 0.00005 0.00000 -0.00059 -0.00050 1.90486 A43 1.88680 0.00018 0.00000 0.00172 0.00214 1.88894 A44 1.91979 0.00003 0.00000 0.00113 0.00119 1.92097 A45 1.84403 -0.00006 0.00000 -0.00094 -0.00113 1.84290 A46 1.33136 0.00006 0.00000 -0.03699 -0.03706 1.29429 A47 1.41138 0.00035 0.00000 0.04429 0.04422 1.45560 A48 1.96172 -0.00010 0.00000 0.00382 0.00381 1.96553 A49 1.59155 0.00019 0.00000 -0.04089 -0.04121 1.55035 A50 1.26755 0.00023 0.00000 0.05235 0.05245 1.32001 A51 1.81907 -0.00019 0.00000 0.00151 0.00152 1.82059 A52 2.12616 0.00047 0.00000 0.00598 0.00643 2.13259 A53 2.13677 -0.00012 0.00000 -0.00146 -0.00150 2.13527 A54 2.01973 -0.00035 0.00000 -0.00427 -0.00471 2.01502 A55 1.53381 0.00004 0.00000 -0.00951 -0.00961 1.52421 A56 2.20815 0.00019 0.00000 -0.05825 -0.05769 2.15046 D1 2.02746 0.00000 0.00000 -0.00581 -0.00581 2.02165 D2 -2.03385 -0.00006 0.00000 -0.00630 -0.00628 -2.04013 D3 -0.00409 -0.00001 0.00000 -0.00585 -0.00583 -0.00992 D4 -2.02530 -0.00005 0.00000 0.00576 0.00578 -2.01952 D5 2.03592 0.00007 0.00000 0.00599 0.00599 2.04191 D6 0.00583 -0.00002 0.00000 0.00601 0.00603 0.01186 D7 0.02384 0.00015 0.00000 -0.03396 -0.03339 -0.00954 D8 -3.11659 0.00010 0.00000 -0.02728 -0.02671 3.13988 D9 -3.13968 0.00000 0.00000 -0.00642 -0.00636 3.13715 D10 0.00307 -0.00005 0.00000 0.00026 0.00032 0.00339 D11 0.86961 -0.00045 0.00000 -0.04654 -0.04670 0.82290 D12 -2.27082 -0.00051 0.00000 -0.03986 -0.04003 -2.31085 D13 0.38284 0.00007 0.00000 -0.02017 -0.01993 0.36292 D14 -2.73647 0.00022 0.00000 -0.04813 -0.04739 -2.78386 D15 -0.00558 0.00004 0.00000 -0.00401 -0.00405 -0.00963 D16 3.11975 -0.00008 0.00000 0.01642 0.01599 3.13574 D17 2.20953 0.00013 0.00000 0.02459 0.02504 2.23457 D18 0.79287 0.00029 0.00000 0.03344 0.03355 0.82642 D19 -1.40769 -0.00006 0.00000 0.03152 0.03193 -1.37577 D20 2.88313 0.00018 0.00000 0.01930 0.01954 2.90267 D21 -1.42319 -0.00009 0.00000 0.00759 0.00718 -1.41602 D22 2.65943 -0.00044 0.00000 0.00566 0.00555 2.66498 D23 0.66707 -0.00020 0.00000 -0.00656 -0.00684 0.66023 D24 -0.83980 0.00010 0.00000 0.02826 0.02849 -0.81130 D25 -0.18407 0.00003 0.00000 0.02114 0.02144 -0.16263 D26 2.30062 0.00016 0.00000 0.02148 0.02171 2.32233 D27 2.95634 0.00008 0.00000 0.01436 0.01466 2.97100 D28 0.00077 0.00004 0.00000 0.00359 0.00355 0.00432 D29 -3.13996 0.00000 0.00000 0.00858 0.00859 -3.13137 D30 2.39433 0.00027 0.00000 0.01636 0.01560 2.40993 D31 0.24585 -0.00012 0.00000 0.00466 0.00460 0.25046 D32 -1.72538 0.00017 0.00000 0.00205 0.00171 -1.72367 D33 0.96718 -0.00025 0.00000 0.03249 0.03225 0.99943 D34 -0.40124 0.00023 0.00000 0.00343 0.00312 -0.39812 D35 -0.71872 -0.00004 0.00000 0.01645 0.01659 -0.70213 D36 1.42033 0.00000 0.00000 0.01291 0.01277 1.43311 D37 -2.89180 -0.00003 0.00000 0.00949 0.00956 -2.88223 D38 -2.50222 -0.00004 0.00000 0.00129 0.00148 -2.50074 D39 -0.36317 0.00000 0.00000 -0.00225 -0.00234 -0.36551 D40 1.60789 -0.00002 0.00000 -0.00567 -0.00555 1.60234 D41 -1.11722 -0.00010 0.00000 0.00230 0.00244 -1.11478 D42 0.47273 -0.00014 0.00000 -0.00216 -0.00219 0.47055 D43 -0.16426 -0.00014 0.00000 -0.00295 -0.00291 -0.16717 D44 2.97336 0.00002 0.00000 0.00066 0.00068 2.97404 D45 2.97634 -0.00022 0.00000 -0.00325 -0.00317 2.97317 D46 -0.16922 -0.00006 0.00000 0.00035 0.00042 -0.16880 D47 -1.24879 -0.00022 0.00000 -0.02286 -0.02263 -1.27143 D48 -1.25428 -0.00026 0.00000 -0.03174 -0.03150 -1.28578 D49 -0.02894 0.00005 0.00000 0.00290 0.00279 -0.02615 D50 -3.13436 -0.00014 0.00000 -0.00568 -0.00570 -3.14006 D51 1.89384 -0.00013 0.00000 -0.02253 -0.02236 1.87148 D52 1.88835 -0.00018 0.00000 -0.03141 -0.03122 1.85713 D53 3.11369 0.00013 0.00000 0.00323 0.00307 3.11676 D54 0.00827 -0.00005 0.00000 -0.00536 -0.00542 0.00285 D55 1.89643 0.00030 0.00000 0.02113 0.02117 1.91760 D56 -0.02869 0.00008 0.00000 0.00913 0.00912 -0.01956 D57 -3.12761 0.00012 0.00000 0.00790 0.00793 -3.11968 D58 -1.24098 0.00014 0.00000 0.01734 0.01739 -1.22359 D59 3.11709 -0.00009 0.00000 0.00533 0.00534 3.12243 D60 0.01818 -0.00005 0.00000 0.00410 0.00414 0.02232 D61 -1.32950 -0.00011 0.00000 0.00653 0.00657 -1.32294 D62 0.82728 -0.00014 0.00000 0.00406 0.00410 0.83138 D63 2.83265 -0.00008 0.00000 0.00330 0.00332 2.83596 D64 0.37404 0.00007 0.00000 -0.01402 -0.01392 0.36012 D65 2.53082 0.00004 0.00000 -0.01649 -0.01639 2.51443 D66 -1.74700 0.00010 0.00000 -0.01725 -0.01717 -1.76417 D67 -2.80750 0.00003 0.00000 -0.01286 -0.01279 -2.82029 D68 -0.65071 0.00000 0.00000 -0.01533 -0.01526 -0.66597 D69 1.35465 0.00006 0.00000 -0.01609 -0.01604 1.33861 D70 -0.52076 -0.00010 0.00000 0.01490 0.01483 -0.50593 D71 1.59632 0.00002 0.00000 0.01640 0.01663 1.61295 D72 -2.67432 0.00006 0.00000 0.01583 0.01590 -2.65842 D73 -2.68388 -0.00015 0.00000 0.01798 0.01781 -2.66607 D74 -0.56680 -0.00004 0.00000 0.01948 0.01961 -0.54719 D75 1.44575 0.00001 0.00000 0.01890 0.01888 1.46463 D76 1.58528 -0.00009 0.00000 0.01833 0.01821 1.60349 D77 -2.58082 0.00003 0.00000 0.01983 0.02001 -2.56082 D78 -0.56828 0.00007 0.00000 0.01925 0.01928 -0.54899 D79 -0.61205 0.00011 0.00000 0.01101 0.01101 -0.60104 D80 1.58673 0.00033 0.00000 0.01130 0.01131 1.59804 D81 -2.64140 0.00015 0.00000 0.01130 0.01133 -2.63007 D82 1.55294 0.00017 0.00000 -0.02558 -0.02559 1.52735 D83 1.77603 0.00024 0.00000 -0.02726 -0.02711 1.74892 D84 0.37460 0.00004 0.00000 -0.00934 -0.00919 0.36541 D85 -2.80088 0.00021 0.00000 -0.00126 -0.00120 -2.80208 D86 -0.57909 0.00006 0.00000 -0.02704 -0.02715 -0.60624 D87 -0.35601 0.00013 0.00000 -0.02872 -0.02867 -0.38467 D88 -1.75744 -0.00007 0.00000 -0.01080 -0.01074 -1.76818 D89 1.35027 0.00010 0.00000 -0.00272 -0.00275 1.34751 D90 -2.58454 0.00001 0.00000 -0.02747 -0.02762 -2.61216 D91 -2.36146 0.00008 0.00000 -0.02915 -0.02913 -2.39060 D92 2.52030 -0.00012 0.00000 -0.01123 -0.01121 2.50908 D93 -0.65519 0.00005 0.00000 -0.00315 -0.00322 -0.65841 D94 -1.55577 -0.00002 0.00000 -0.00361 -0.00361 -1.55938 D95 0.62143 -0.00023 0.00000 -0.00486 -0.00506 0.61638 D96 2.67615 -0.00013 0.00000 -0.00320 -0.00322 2.67293 Item Value Threshold Converged? Maximum Force 0.002140 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.163803 0.001800 NO RMS Displacement 0.032419 0.001200 NO Predicted change in Energy=-1.650869D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.504287 0.105754 -0.118023 2 6 0 1.366433 0.479848 -0.856013 3 6 0 1.546526 -0.852969 -0.814919 4 1 0 3.731518 0.169921 0.953693 5 1 0 0.580800 1.150962 -1.117761 6 1 0 0.955014 -1.716495 -1.026465 7 1 0 4.355518 0.196431 -0.804514 8 8 0 2.841192 -1.167283 -0.373256 9 8 0 2.535109 1.143737 -0.447102 10 6 0 -1.209976 0.558457 1.601316 11 6 0 -1.131413 -0.870925 1.295827 12 6 0 -1.821607 -1.391543 0.269854 13 6 0 -2.719532 -0.557695 -0.595461 14 6 0 -2.408841 0.951556 -0.548019 15 6 0 -1.815079 1.407009 0.756623 16 1 0 -0.759802 0.888825 2.534939 17 1 0 -0.493148 -1.477144 1.935470 18 1 0 -1.797902 -2.452291 0.032213 19 1 0 -2.673447 -0.911216 -1.643143 20 1 0 -1.699453 1.215434 -1.364455 21 1 0 -1.887597 2.473501 0.956047 22 1 0 -3.335459 1.520258 -0.763161 23 1 0 -3.768124 -0.730104 -0.266002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292378 0.000000 3 C 2.288590 1.345558 0.000000 4 H 1.097418 2.994114 2.991401 0.000000 5 H 3.261705 1.065892 2.245012 3.896202 0.000000 6 H 3.262614 2.241037 1.067855 3.897251 2.893213 7 H 1.097308 3.002933 2.998630 1.865843 3.906117 8 O 1.457896 2.262965 1.403574 2.083647 3.322337 9 O 1.457741 1.404906 2.258190 2.083732 2.066194 10 C 5.038388 3.561255 3.927929 4.998874 3.309278 11 C 4.943945 3.562898 3.409828 4.984828 3.584006 12 C 5.545944 3.864360 3.579262 5.808872 3.763158 13 C 6.277264 4.223683 4.281893 6.674230 3.752932 14 C 5.988770 3.817075 4.355741 6.369466 3.049970 15 C 5.545622 3.685409 4.344840 5.686295 3.052721 16 H 5.082702 4.023269 4.424313 4.815508 3.899762 17 H 4.764649 3.883328 3.480589 4.639451 4.169234 18 H 5.888920 4.404475 3.802718 6.188667 4.468119 19 H 6.443960 4.344567 4.300874 6.995426 3.888280 20 H 5.464787 3.193627 3.888015 5.996861 2.294464 21 H 5.986006 4.224562 5.098522 6.072967 3.484648 22 H 7.014211 4.816520 5.428505 7.396835 3.949583 23 H 7.321784 5.308086 5.344335 7.651296 4.814253 6 7 8 9 10 6 H 0.000000 7 H 3.907937 0.000000 8 O 2.070262 2.082998 0.000000 9 O 3.318628 2.083032 2.332371 0.000000 10 C 4.094854 6.074027 4.825876 4.308623 0.000000 11 C 3.234379 5.971356 4.319173 4.532112 1.463772 12 C 3.081504 6.467828 4.712280 5.091428 2.439135 13 C 3.876967 7.118198 5.598449 5.525227 2.889703 14 C 4.320062 6.811208 5.664174 4.948713 2.492277 15 C 4.539725 6.479113 5.439160 4.521327 1.341528 16 H 4.734119 6.147995 5.064813 4.451290 1.087865 17 H 3.305680 5.815318 4.067438 4.660043 2.183843 18 H 3.039859 6.751327 4.830823 5.651207 3.445627 19 H 3.767559 7.164951 5.664753 5.725591 3.850740 20 H 3.969464 6.165595 5.222765 4.333380 3.076850 21 H 5.437542 6.874671 6.114229 4.826740 2.131416 22 H 5.380898 7.804188 6.747290 5.891114 3.321670 23 H 4.884599 8.194023 6.624627 6.578360 3.419267 11 12 13 14 15 11 C 0.000000 12 C 1.341652 0.000000 13 C 2.489419 1.500114 0.000000 14 C 2.890161 2.550269 1.541629 0.000000 15 C 2.438673 2.840577 2.550731 1.504022 0.000000 16 H 2.184082 3.384983 3.966405 3.496840 2.131790 17 H 1.088130 2.132230 3.493964 3.966885 3.384600 18 H 2.131114 1.087300 2.198379 3.506578 3.926737 19 H 3.319192 2.148466 1.106679 2.176978 3.445264 20 H 3.428215 3.079321 2.185383 1.113297 2.132848 21 H 3.445642 3.926038 3.505345 2.202323 1.087398 22 H 3.849027 3.440560 2.173793 1.108300 2.152702 23 H 3.067798 2.124517 1.112570 2.180634 3.070407 16 17 18 19 20 16 H 0.000000 17 H 2.455254 0.000000 18 H 4.301667 2.505131 0.000000 19 H 4.935438 4.228528 2.438915 0.000000 20 H 4.024287 4.426584 3.925885 2.355626 0.000000 21 H 2.505198 4.302482 5.012478 4.339316 2.646292 22 H 4.232042 4.934142 4.333341 2.669212 1.769460 23 H 4.417715 4.016219 2.633749 1.768513 3.044851 21 22 23 21 H 0.000000 22 H 2.441446 0.000000 23 H 3.910610 2.344887 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.388621 0.239066 0.288570 2 6 0 1.345237 0.471475 -0.724133 3 6 0 1.557467 -0.846076 -0.552254 4 1 0 3.483255 0.395888 1.370594 5 1 0 0.577781 1.089218 -1.130985 6 1 0 1.020889 -1.745678 -0.759902 7 1 0 4.313317 0.308263 -0.298144 8 8 0 2.798088 -1.074663 0.063073 9 8 0 2.436546 1.209921 -0.236792 10 6 0 -1.509404 0.643547 1.398117 11 6 0 -1.353420 -0.801322 1.223038 12 6 0 -1.899790 -1.427077 0.169501 13 6 0 -2.710723 -0.698939 -0.861297 14 6 0 -2.451692 0.820217 -0.902389 15 6 0 -2.032673 1.399226 0.420960 16 1 0 -1.184602 1.063290 2.347733 17 1 0 -0.779557 -1.330420 1.981169 18 1 0 -1.817048 -2.501508 0.024681 19 1 0 -2.528685 -1.131597 -1.863498 20 1 0 -1.657104 1.046286 -1.648683 21 1 0 -2.159418 2.474499 0.521743 22 1 0 -3.361702 1.334173 -1.271251 23 1 0 -3.785931 -0.885187 -0.644379 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0256933 0.5712095 0.5365863 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 348.7304181876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.007387 -0.003093 -0.001081 Ang= 0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.580672414322E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9984 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 -0.000015783 0.000082923 -0.000085841 2 6 0.003057771 -0.001396914 0.000124221 3 6 -0.001283485 0.000588396 -0.000254888 4 1 -0.000001418 0.000015757 0.000008874 5 1 -0.001359771 0.000600195 0.000463614 6 1 0.000083923 -0.000398545 0.000310257 7 1 0.000027816 0.000042882 -0.000007625 8 8 -0.000126665 -0.000042569 -0.000096508 9 8 -0.000128330 0.000534215 -0.000035985 10 6 0.000156783 0.000138970 -0.000027626 11 6 0.000205082 -0.000327818 0.000453829 12 6 0.000054701 -0.000595486 -0.000002821 13 6 -0.000344463 0.000801541 0.000054809 14 6 0.000896909 0.000117789 0.000444298 15 6 -0.000861234 0.000019442 -0.001903183 16 1 -0.000000028 0.000011632 0.000001482 17 1 -0.000014194 -0.000002676 0.000023865 18 1 0.000258986 -0.000044296 -0.000078541 19 1 -0.000075248 0.000091679 -0.000561293 20 1 -0.000736388 -0.000369020 0.000917311 21 1 0.000038655 -0.000063947 -0.000036526 22 1 0.000156658 0.000106468 0.000173037 23 1 0.000009725 0.000089384 0.000115237 ------------------------------------------------------------------- Cartesian Forces: Max 0.003057771 RMS 0.000605894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001369071 RMS 0.000222635 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00198 -0.00018 0.00006 0.00520 0.00573 Eigenvalues --- 0.00706 0.00805 0.00902 0.01029 0.01315 Eigenvalues --- 0.01423 0.01497 0.01630 0.01688 0.01814 Eigenvalues --- 0.02034 0.02235 0.02316 0.02671 0.02971 Eigenvalues --- 0.03150 0.03256 0.04016 0.04641 0.04704 Eigenvalues --- 0.05023 0.05581 0.05677 0.05714 0.05841 Eigenvalues --- 0.06530 0.07256 0.08339 0.08581 0.08900 Eigenvalues --- 0.10072 0.10153 0.10939 0.12970 0.19476 Eigenvalues --- 0.20747 0.21251 0.22604 0.22876 0.23549 Eigenvalues --- 0.23994 0.25020 0.25185 0.26273 0.26506 Eigenvalues --- 0.26720 0.27643 0.28426 0.29242 0.30253 Eigenvalues --- 0.31833 0.32433 0.33071 0.38785 0.42095 Eigenvalues --- 0.57069 0.58497 0.67519 Eigenvectors required to have negative eigenvalues: R14 D33 D13 R12 D77 1 -0.32316 -0.25317 0.21123 0.19826 0.19416 D74 D71 D78 D14 D76 1 0.18748 0.18462 0.17793 0.17668 0.17467 RFO step: Lambda0=8.166498944D-05 Lambda=-4.82701755D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.352 Iteration 1 RMS(Cart)= 0.03030865 RMS(Int)= 0.00374130 Iteration 2 RMS(Cart)= 0.00338949 RMS(Int)= 0.00025842 Iteration 3 RMS(Cart)= 0.00000796 RMS(Int)= 0.00025827 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07382 0.00001 0.00000 0.00002 0.00002 2.07383 R2 2.07361 0.00003 0.00000 0.00004 0.00004 2.07365 R3 2.75502 0.00021 0.00000 -0.00068 -0.00075 2.75427 R4 2.75473 -0.00009 0.00000 0.00014 0.00011 2.75485 R5 2.54274 -0.00045 0.00000 -0.00419 -0.00410 2.53863 R6 2.01424 0.00104 0.00000 0.00029 0.00014 2.01438 R7 2.65489 -0.00001 0.00000 -0.00101 -0.00096 2.65393 R8 6.96441 0.00058 0.00000 0.03200 0.03196 6.99637 R9 2.01795 0.00022 0.00000 -0.00283 -0.00279 2.01516 R10 2.65237 -0.00004 0.00000 0.00212 0.00210 2.65447 R11 5.76881 -0.00058 0.00000 -0.00318 -0.00384 5.76496 R12 4.33591 0.00010 0.00000 0.25929 0.25950 4.59541 R13 5.82320 -0.00025 0.00000 0.00496 0.00512 5.82832 R14 7.11965 0.00017 0.00000 0.06986 0.06971 7.18936 R15 2.76613 0.00025 0.00000 0.00184 0.00188 2.76801 R16 2.53512 0.00033 0.00000 0.00097 0.00090 2.53602 R17 2.05577 0.00000 0.00000 0.00012 0.00012 2.05589 R18 2.53535 0.00024 0.00000 0.00136 0.00144 2.53680 R19 2.05627 0.00001 0.00000 0.00019 0.00019 2.05645 R20 2.83481 0.00058 0.00000 0.00159 0.00174 2.83654 R21 2.05470 0.00007 0.00000 0.00020 0.00020 2.05490 R22 2.91326 -0.00033 0.00000 0.00140 0.00139 2.91465 R23 2.09132 0.00047 0.00000 0.00151 0.00145 2.09277 R24 2.10245 0.00001 0.00000 -0.00016 -0.00016 2.10229 R25 2.84219 -0.00137 0.00000 -0.00174 -0.00139 2.84080 R26 2.10383 -0.00102 0.00000 -0.00188 -0.00085 2.10297 R27 2.09438 -0.00011 0.00000 0.00063 0.00063 2.09501 R28 2.05488 -0.00007 0.00000 -0.00028 -0.00028 2.05461 A1 2.03253 -0.00001 0.00000 -0.00018 -0.00018 2.03235 A2 1.89252 0.00000 0.00000 0.00030 0.00031 1.89283 A3 1.89282 -0.00002 0.00000 -0.00022 -0.00023 1.89260 A4 1.89174 0.00005 0.00000 0.00049 0.00049 1.89223 A5 1.89197 -0.00003 0.00000 0.00006 0.00008 1.89206 A6 1.85443 0.00001 0.00000 -0.00049 -0.00052 1.85391 A7 2.38885 -0.00045 0.00000 -0.00512 -0.00505 2.38380 A8 1.92607 0.00052 0.00000 0.00274 0.00252 1.92859 A9 1.92983 -0.00022 0.00000 -0.00330 -0.00353 1.92630 A10 1.96825 -0.00007 0.00000 0.00237 0.00253 1.97078 A11 2.06221 0.00002 0.00000 0.02516 0.02553 2.08774 A12 2.37577 0.00032 0.00000 0.00725 0.00714 2.38291 A13 1.93359 -0.00028 0.00000 -0.00171 -0.00158 1.93200 A14 1.97381 -0.00004 0.00000 -0.00553 -0.00555 1.96826 A15 2.46004 0.00007 0.00000 -0.00745 -0.00828 2.45176 A16 0.77229 -0.00037 0.00000 -0.00309 -0.00428 0.76801 A17 1.90764 0.00000 0.00000 0.01125 0.01121 1.91884 A18 1.97475 -0.00013 0.00000 0.01954 0.01946 1.99421 A19 0.60680 0.00013 0.00000 -0.00692 -0.00690 0.59990 A20 1.85364 0.00008 0.00000 0.00048 0.00045 1.85409 A21 1.85697 -0.00032 0.00000 -0.00098 -0.00084 1.85613 A22 2.10652 0.00014 0.00000 0.00147 0.00119 2.10771 A23 2.04143 -0.00006 0.00000 -0.00083 -0.00069 2.04074 A24 2.13523 -0.00008 0.00000 -0.00064 -0.00050 2.13473 A25 2.10704 -0.00036 0.00000 0.00193 0.00181 2.10885 A26 2.04073 0.00017 0.00000 -0.00069 -0.00064 2.04010 A27 2.13541 0.00019 0.00000 -0.00123 -0.00118 2.13423 A28 1.46970 0.00003 0.00000 -0.02605 -0.02591 1.44379 A29 1.93404 -0.00003 0.00000 0.02089 0.02075 1.95478 A30 1.35465 -0.00004 0.00000 0.00660 0.00663 1.36128 A31 2.13334 -0.00016 0.00000 0.00043 0.00058 2.13392 A32 2.13470 0.00000 0.00000 -0.00154 -0.00151 2.13318 A33 2.01447 0.00016 0.00000 0.00115 0.00097 2.01544 A34 1.98865 0.00005 0.00000 0.00117 0.00108 1.98973 A35 1.92153 -0.00001 0.00000 -0.00195 -0.00178 1.91976 A36 1.88304 -0.00002 0.00000 0.00075 0.00068 1.88373 A37 1.91078 -0.00004 0.00000 0.00189 0.00174 1.91252 A38 1.90979 -0.00004 0.00000 -0.00145 -0.00127 1.90852 A39 1.84428 0.00006 0.00000 -0.00056 -0.00060 1.84367 A40 1.98528 0.00024 0.00000 0.00782 0.00734 1.99263 A41 1.91547 -0.00009 0.00000 -0.00162 -0.00177 1.91370 A42 1.90486 0.00001 0.00000 -0.00167 -0.00144 1.90341 A43 1.88894 -0.00002 0.00000 0.00038 0.00097 1.88991 A44 1.92097 -0.00019 0.00000 -0.00525 -0.00520 1.91578 A45 1.84290 0.00004 0.00000 -0.00024 -0.00047 1.84243 A46 1.29429 -0.00009 0.00000 -0.03969 -0.03960 1.25469 A47 1.45560 0.00019 0.00000 0.04605 0.04575 1.50135 A48 1.96553 -0.00003 0.00000 -0.00461 -0.00464 1.96089 A49 1.55035 -0.00002 0.00000 -0.04485 -0.04515 1.50519 A50 1.32001 0.00017 0.00000 0.05824 0.05828 1.37829 A51 1.82059 -0.00008 0.00000 -0.00830 -0.00832 1.81227 A52 2.13259 0.00010 0.00000 -0.00176 -0.00133 2.13126 A53 2.13527 -0.00006 0.00000 0.00177 0.00147 2.13674 A54 2.01502 -0.00004 0.00000 0.00003 -0.00011 2.01491 A55 1.52421 -0.00010 0.00000 -0.00869 -0.00876 1.51545 A56 2.15046 0.00023 0.00000 -0.06658 -0.06594 2.08451 D1 2.02165 -0.00002 0.00000 0.00022 0.00024 2.02189 D2 -2.04013 0.00001 0.00000 0.00053 0.00055 -2.03958 D3 -0.00992 0.00001 0.00000 0.00059 0.00062 -0.00931 D4 -2.01952 -0.00002 0.00000 -0.00172 -0.00170 -2.02122 D5 2.04191 0.00002 0.00000 -0.00139 -0.00138 2.04052 D6 0.01186 -0.00003 0.00000 -0.00174 -0.00172 0.01013 D7 -0.00954 0.00035 0.00000 -0.00400 -0.00329 -0.01284 D8 3.13988 0.00027 0.00000 -0.00508 -0.00434 3.13555 D9 3.13715 0.00004 0.00000 -0.00094 -0.00090 3.13624 D10 0.00339 -0.00004 0.00000 -0.00202 -0.00195 0.00144 D11 0.82290 -0.00024 0.00000 -0.03480 -0.03517 0.78774 D12 -2.31085 -0.00032 0.00000 -0.03587 -0.03621 -2.34706 D13 0.36292 -0.00007 0.00000 -0.05128 -0.05099 0.31193 D14 -2.78386 0.00024 0.00000 -0.05439 -0.05342 -2.83728 D15 -0.00963 0.00004 0.00000 0.00232 0.00227 -0.00736 D16 3.13574 -0.00019 0.00000 0.00461 0.00407 3.13982 D17 2.23457 0.00025 0.00000 0.02290 0.02337 2.25794 D18 0.82642 0.00040 0.00000 0.03800 0.03788 0.86430 D19 -1.37577 0.00034 0.00000 0.04609 0.04637 -1.32940 D20 2.90267 0.00031 0.00000 0.02769 0.02797 2.93064 D21 -1.41602 -0.00015 0.00000 0.01450 0.01399 -1.40203 D22 2.66498 -0.00021 0.00000 0.02259 0.02248 2.68746 D23 0.66023 -0.00025 0.00000 0.00419 0.00408 0.66432 D24 -0.81130 -0.00010 0.00000 0.01149 0.01184 -0.79946 D25 -0.16263 0.00004 0.00000 0.00703 0.00737 -0.15525 D26 2.32233 -0.00002 0.00000 0.01259 0.01292 2.33524 D27 2.97100 0.00012 0.00000 0.00813 0.00844 2.97945 D28 0.00432 0.00002 0.00000 0.00084 0.00078 0.00510 D29 -3.13137 -0.00004 0.00000 -0.00002 -0.00005 -3.13142 D30 2.40993 0.00004 0.00000 0.00846 0.00763 2.41756 D31 0.25046 -0.00004 0.00000 0.00728 0.00727 0.25773 D32 -1.72367 -0.00004 0.00000 -0.00395 -0.00399 -1.72766 D33 0.99943 -0.00004 0.00000 0.05320 0.05283 1.05226 D34 -0.39812 -0.00002 0.00000 -0.00002 -0.00039 -0.39850 D35 -0.70213 -0.00008 0.00000 0.02387 0.02402 -0.67810 D36 1.43311 -0.00024 0.00000 0.01681 0.01682 1.44993 D37 -2.88223 -0.00008 0.00000 0.01851 0.01864 -2.86359 D38 -2.50074 0.00015 0.00000 0.00550 0.00561 -2.49513 D39 -0.36551 -0.00002 0.00000 -0.00157 -0.00159 -0.36710 D40 1.60234 0.00014 0.00000 0.00013 0.00023 1.60256 D41 -1.11478 -0.00021 0.00000 0.00877 0.00895 -1.10583 D42 0.47055 0.00002 0.00000 -0.00183 -0.00183 0.46871 D43 -0.16717 0.00003 0.00000 0.00890 0.00886 -0.15831 D44 2.97404 -0.00004 0.00000 0.00847 0.00846 2.98251 D45 2.97317 0.00002 0.00000 0.00792 0.00793 2.98110 D46 -0.16880 -0.00004 0.00000 0.00750 0.00754 -0.16126 D47 -1.27143 -0.00006 0.00000 -0.02931 -0.02914 -1.30056 D48 -1.28578 -0.00009 0.00000 -0.03976 -0.03965 -1.32542 D49 -0.02615 0.00007 0.00000 0.00073 0.00063 -0.02552 D50 -3.14006 0.00003 0.00000 -0.00082 -0.00077 -3.14084 D51 1.87148 -0.00005 0.00000 -0.02828 -0.02816 1.84333 D52 1.85713 -0.00008 0.00000 -0.03874 -0.03867 1.81847 D53 3.11676 0.00008 0.00000 0.00175 0.00161 3.11837 D54 0.00285 0.00003 0.00000 0.00021 0.00020 0.00305 D55 1.91760 -0.00011 0.00000 0.00856 0.00859 1.92619 D56 -0.01956 -0.00006 0.00000 0.00022 0.00024 -0.01933 D57 -3.11968 -0.00014 0.00000 -0.00114 -0.00106 -3.12073 D58 -1.22359 -0.00004 0.00000 0.00900 0.00900 -1.21459 D59 3.12243 0.00000 0.00000 0.00067 0.00065 3.12308 D60 0.02232 -0.00008 0.00000 -0.00069 -0.00064 0.02168 D61 -1.32294 0.00005 0.00000 0.00091 0.00109 -1.32184 D62 0.83138 0.00002 0.00000 0.00274 0.00279 0.83417 D63 2.83596 0.00008 0.00000 0.00146 0.00152 2.83748 D64 0.36012 -0.00001 0.00000 -0.01773 -0.01751 0.34261 D65 2.51443 -0.00004 0.00000 -0.01590 -0.01581 2.49862 D66 -1.76417 0.00002 0.00000 -0.01718 -0.01708 -1.78125 D67 -2.82029 0.00006 0.00000 -0.01651 -0.01635 -2.83664 D68 -0.66597 0.00003 0.00000 -0.01469 -0.01465 -0.68063 D69 1.33861 0.00009 0.00000 -0.01597 -0.01593 1.32268 D70 -0.50593 -0.00004 0.00000 0.02342 0.02332 -0.48261 D71 1.61295 0.00003 0.00000 0.02811 0.02835 1.64130 D72 -2.65842 0.00003 0.00000 0.02599 0.02600 -2.63242 D73 -2.66607 -0.00003 0.00000 0.02368 0.02353 -2.64254 D74 -0.54719 0.00004 0.00000 0.02838 0.02856 -0.51863 D75 1.46463 0.00005 0.00000 0.02626 0.02621 1.49084 D76 1.60349 -0.00006 0.00000 0.02412 0.02400 1.62749 D77 -2.56082 0.00001 0.00000 0.02881 0.02903 -2.53179 D78 -0.54899 0.00002 0.00000 0.02669 0.02668 -0.52231 D79 -0.60104 0.00002 0.00000 0.00960 0.00951 -0.59153 D80 1.59804 0.00005 0.00000 0.01105 0.01087 1.60890 D81 -2.63007 0.00001 0.00000 0.00999 0.00992 -2.62016 D82 1.52735 -0.00003 0.00000 -0.03147 -0.03171 1.49564 D83 1.74892 0.00003 0.00000 -0.03143 -0.03169 1.71723 D84 0.36541 -0.00002 0.00000 -0.01657 -0.01641 0.34901 D85 -2.80208 0.00003 0.00000 -0.01510 -0.01507 -2.81715 D86 -0.60624 -0.00005 0.00000 -0.03489 -0.03508 -0.64132 D87 -0.38467 0.00001 0.00000 -0.03485 -0.03505 -0.41973 D88 -1.76818 -0.00004 0.00000 -0.01999 -0.01977 -1.78795 D89 1.34751 0.00000 0.00000 -0.01852 -0.01844 1.32908 D90 -2.61216 0.00001 0.00000 -0.03202 -0.03229 -2.64446 D91 -2.39060 0.00007 0.00000 -0.03198 -0.03227 -2.42286 D92 2.50908 0.00002 0.00000 -0.01713 -0.01699 2.49210 D93 -0.65841 0.00006 0.00000 -0.01565 -0.01565 -0.67406 D94 -1.55938 -0.00019 0.00000 -0.01101 -0.01101 -1.57039 D95 0.61638 0.00003 0.00000 -0.00207 -0.00237 0.61401 D96 2.67293 -0.00017 0.00000 -0.00810 -0.00817 2.66476 Item Value Threshold Converged? Maximum Force 0.001369 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.176927 0.001800 NO RMS Displacement 0.033256 0.001200 NO Predicted change in Energy=-1.348529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.536224 0.081881 -0.105085 2 6 0 1.397929 0.492370 -0.818709 3 6 0 1.560515 -0.841046 -0.802765 4 1 0 3.773464 0.124139 0.965557 5 1 0 0.616745 1.174217 -1.065921 6 1 0 0.962795 -1.696262 -1.022996 7 1 0 4.382540 0.175748 -0.797236 8 8 0 2.856149 -1.178117 -0.377491 9 8 0 2.575895 1.136440 -0.406512 10 6 0 -1.195224 0.574622 1.566216 11 6 0 -1.115701 -0.856909 1.266313 12 6 0 -1.825539 -1.389209 0.258907 13 6 0 -2.748573 -0.567206 -0.592808 14 6 0 -2.463709 0.947870 -0.545021 15 6 0 -1.832525 1.415344 0.736752 16 1 0 -0.719053 0.912882 2.484058 17 1 0 -0.459302 -1.455681 1.894687 18 1 0 -1.798319 -2.451561 0.028432 19 1 0 -2.709636 -0.919233 -1.642091 20 1 0 -1.793078 1.229250 -1.387342 21 1 0 -1.907359 2.482230 0.932375 22 1 0 -3.409130 1.499667 -0.720421 23 1 0 -3.790089 -0.757407 -0.251211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291302 0.000000 3 C 2.289537 1.343387 0.000000 4 H 1.097426 2.993721 2.992607 0.000000 5 H 3.261865 1.065964 2.240812 3.898005 0.000000 6 H 3.259890 2.240800 1.066379 3.894620 2.891581 7 H 1.097331 3.001435 2.999621 1.865764 3.905169 8 O 1.457498 2.260886 1.404686 2.083535 3.319992 9 O 1.457801 1.404399 2.257979 2.083626 2.067491 10 C 5.042087 3.524071 3.900037 5.025096 3.251291 11 C 4.939885 3.533583 3.382819 4.995682 3.544878 12 C 5.571812 3.884886 3.590681 5.842808 3.780354 13 C 6.337023 4.285699 4.322882 6.741174 3.818606 14 C 6.078049 3.898030 4.411466 6.470140 3.132374 15 C 5.595559 3.702320 4.355931 5.757315 3.050688 16 H 5.049911 3.945467 4.367597 4.807355 3.801974 17 H 4.725189 3.821875 3.425447 4.612529 4.103589 18 H 5.907072 4.427232 3.816597 6.209445 4.491816 19 H 6.509637 4.420709 4.352558 7.065341 3.972318 20 H 5.600187 3.323983 3.984274 6.143598 2.431787 21 H 6.039089 4.236835 5.106959 6.150890 3.474937 22 H 7.115244 4.912446 5.493914 7.504949 4.053759 23 H 7.375678 5.366520 5.379607 7.711355 4.880073 6 7 8 9 10 6 H 0.000000 7 H 3.905130 0.000000 8 O 2.066383 2.083028 0.000000 9 O 3.317582 2.083161 2.331644 0.000000 10 C 4.064231 6.070952 4.823248 4.292859 0.000000 11 C 3.203996 5.962824 4.310552 4.516599 1.464768 12 C 3.084212 6.488819 4.729457 5.118038 2.441922 13 C 3.903086 7.172625 5.642028 5.593486 2.894486 14 C 4.354403 6.894267 5.731386 5.045033 2.491122 15 C 4.537909 6.520487 5.472773 4.562786 1.342005 16 H 4.683553 6.110360 5.034164 4.388856 1.087931 17 H 3.254706 5.775071 4.028902 4.607281 2.184401 18 H 3.049546 6.766646 4.842572 5.674212 3.447649 19 H 3.804445 7.225768 5.713510 5.804247 3.849452 20 H 4.035617 6.292563 5.332028 4.478680 3.083743 21 H 5.433328 6.919122 6.148569 4.868608 2.132570 22 H 5.423951 7.903720 6.822159 6.004249 3.314483 23 H 4.905814 8.243834 6.660738 6.643534 3.436665 11 12 13 14 15 11 C 0.000000 12 C 1.342416 0.000000 13 C 2.491292 1.501034 0.000000 14 C 2.890552 2.552548 1.542364 0.000000 15 C 2.440780 2.844979 2.556829 1.503285 0.000000 16 H 2.184581 3.387511 3.971992 3.495765 2.131987 17 H 1.088228 2.132322 3.495395 3.968234 3.386642 18 H 2.131017 1.087406 2.199936 3.511086 3.931392 19 H 3.317127 2.148558 1.107445 2.179476 3.446515 20 H 3.442788 3.093140 2.184378 1.112846 2.132595 21 H 3.447910 3.930432 3.511820 2.201473 1.087250 22 H 3.841924 3.436925 2.173610 1.108632 2.148522 23 H 3.076546 2.125760 1.112484 2.180271 3.086904 16 17 18 19 20 16 H 0.000000 17 H 2.454571 0.000000 18 H 4.302836 2.503528 0.000000 19 H 4.933982 4.226178 2.443190 0.000000 20 H 4.030057 4.445169 3.943705 2.349670 0.000000 21 H 2.506520 4.304655 5.017100 4.340676 2.638960 22 H 4.224870 4.926902 4.332170 2.681388 1.769049 23 H 4.438787 4.023259 2.629735 1.768648 3.037376 21 22 23 21 H 0.000000 22 H 2.439771 0.000000 23 H 3.929478 2.336594 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.417230 0.229350 0.265716 2 6 0 1.358830 0.476630 -0.709939 3 6 0 1.560931 -0.840704 -0.541200 4 1 0 3.533369 0.386038 1.345672 5 1 0 0.588450 1.097142 -1.107128 6 1 0 1.018642 -1.738045 -0.735790 7 1 0 4.331370 0.291181 -0.338155 8 8 0 2.811748 -1.079076 0.051908 9 8 0 2.463039 1.207519 -0.242113 10 6 0 -1.483045 0.680731 1.363986 11 6 0 -1.325473 -0.768545 1.221449 12 6 0 -1.902497 -1.426462 0.203476 13 6 0 -2.751509 -0.731673 -0.821000 14 6 0 -2.521927 0.791590 -0.897457 15 6 0 -2.051265 1.408489 0.390091 16 1 0 -1.122090 1.127001 2.288188 17 1 0 -0.723768 -1.274554 1.973877 18 1 0 -1.816273 -2.504111 0.086478 19 1 0 -2.585817 -1.182502 -1.818864 20 1 0 -1.771688 1.017710 -1.687670 21 1 0 -2.181085 2.485212 0.467078 22 1 0 -3.459254 1.282801 -1.227907 23 1 0 -3.817799 -0.931847 -0.574876 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0521272 0.5643487 0.5284469 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 348.2689072568 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.008939 -0.003292 -0.000562 Ang= 1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.581585631869E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9984 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 0.000070110 0.000054219 -0.000014499 2 6 0.001715839 0.000953873 -0.000354480 3 6 0.000457022 -0.001667144 0.000165070 4 1 0.000007911 0.000017997 0.000008826 5 1 -0.001307716 0.000970013 0.000623275 6 1 -0.000725122 -0.000797189 0.000016171 7 1 0.000019207 0.000024013 -0.000008437 8 8 -0.000003385 -0.000180951 0.000013326 9 8 -0.000025781 0.000657598 -0.000045079 10 6 -0.000171486 -0.000160640 -0.000409959 11 6 -0.000337209 0.000083521 -0.000241632 12 6 0.000228959 0.000485187 0.000536196 13 6 0.000229615 0.000613868 0.000744510 14 6 0.000339506 0.000130876 -0.000309074 15 6 -0.000328196 -0.001346282 -0.001339379 16 1 0.000010999 -0.000035342 -0.000039097 17 1 -0.000053452 0.000072776 0.000019836 18 1 0.000144255 0.000083690 -0.000166812 19 1 -0.000027375 0.000396679 -0.000200029 20 1 -0.000491039 -0.000311336 0.000868534 21 1 0.000091252 -0.000069494 0.000039520 22 1 0.000066946 0.000034197 -0.000057744 23 1 0.000089141 -0.000010128 0.000150958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001715839 RMS 0.000524605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001742325 RMS 0.000275753 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00209 -0.00008 0.00011 0.00519 0.00572 Eigenvalues --- 0.00704 0.00803 0.00902 0.01031 0.01314 Eigenvalues --- 0.01422 0.01494 0.01628 0.01687 0.01812 Eigenvalues --- 0.02029 0.02236 0.02317 0.02673 0.02971 Eigenvalues --- 0.03142 0.03259 0.04007 0.04631 0.04711 Eigenvalues --- 0.05020 0.05590 0.05670 0.05699 0.05837 Eigenvalues --- 0.06527 0.07257 0.08392 0.08579 0.08900 Eigenvalues --- 0.10057 0.10149 0.10940 0.12946 0.19348 Eigenvalues --- 0.20761 0.21366 0.22591 0.22925 0.23541 Eigenvalues --- 0.23992 0.25024 0.25188 0.26272 0.26511 Eigenvalues --- 0.26723 0.27639 0.28421 0.29279 0.30256 Eigenvalues --- 0.31829 0.32425 0.33052 0.38795 0.42111 Eigenvalues --- 0.57137 0.58437 0.67482 Eigenvectors required to have negative eigenvalues: R14 D33 D13 D14 R8 1 -0.38646 -0.30325 0.25494 0.22585 -0.19033 D77 D74 D71 D78 D76 1 0.17232 0.16689 0.16452 0.15715 0.15550 RFO step: Lambda0=1.541773362D-04 Lambda=-2.92049316D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.419 Iteration 1 RMS(Cart)= 0.03012676 RMS(Int)= 0.00389711 Iteration 2 RMS(Cart)= 0.00340926 RMS(Int)= 0.00031226 Iteration 3 RMS(Cart)= 0.00000860 RMS(Int)= 0.00031212 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07383 0.00001 0.00000 -0.00005 -0.00005 2.07378 R2 2.07365 0.00002 0.00000 -0.00002 -0.00002 2.07364 R3 2.75427 0.00049 0.00000 0.00027 0.00020 2.75447 R4 2.75485 0.00030 0.00000 -0.00020 -0.00021 2.75463 R5 2.53863 0.00174 0.00000 0.00435 0.00448 2.54311 R6 2.01438 0.00112 0.00000 -0.00064 -0.00077 2.01361 R7 2.65393 0.00007 0.00000 0.00078 0.00084 2.65477 R8 6.99637 0.00035 0.00000 -0.01459 -0.01453 6.98184 R9 2.01516 0.00077 0.00000 0.00260 0.00261 2.01777 R10 2.65447 0.00001 0.00000 -0.00146 -0.00148 2.65299 R11 5.76496 -0.00056 0.00000 -0.02688 -0.02784 5.73713 R12 4.59541 0.00013 0.00000 0.26090 0.26127 4.85668 R13 5.82832 0.00003 0.00000 -0.01237 -0.01223 5.81608 R14 7.18936 0.00005 0.00000 -0.04794 -0.04815 7.14121 R15 2.76801 -0.00052 0.00000 -0.00236 -0.00230 2.76571 R16 2.53602 -0.00033 0.00000 -0.00153 -0.00157 2.53445 R17 2.05589 -0.00004 0.00000 0.00022 0.00022 2.05611 R18 2.53680 -0.00073 0.00000 -0.00121 -0.00114 2.53566 R19 2.05645 -0.00006 0.00000 0.00004 0.00004 2.05650 R20 2.83654 -0.00013 0.00000 -0.00260 -0.00255 2.83400 R21 2.05490 -0.00004 0.00000 0.00063 0.00063 2.05553 R22 2.91465 -0.00096 0.00000 -0.00127 -0.00132 2.91333 R23 2.09277 0.00007 0.00000 -0.00099 -0.00106 2.09171 R24 2.10229 -0.00004 0.00000 -0.00005 -0.00005 2.10224 R25 2.84080 -0.00125 0.00000 0.00028 0.00077 2.84157 R26 2.10297 -0.00090 0.00000 0.00123 0.00243 2.10540 R27 2.09501 -0.00003 0.00000 0.00057 0.00057 2.09558 R28 2.05461 -0.00007 0.00000 0.00079 0.00079 2.05539 A1 2.03235 0.00000 0.00000 0.00005 0.00005 2.03240 A2 1.89283 -0.00010 0.00000 -0.00014 -0.00013 1.89270 A3 1.89260 -0.00012 0.00000 0.00013 0.00011 1.89271 A4 1.89223 -0.00005 0.00000 -0.00039 -0.00039 1.89185 A5 1.89206 -0.00009 0.00000 -0.00004 -0.00001 1.89205 A6 1.85391 0.00041 0.00000 0.00044 0.00041 1.85432 A7 2.38380 -0.00021 0.00000 0.00561 0.00595 2.38975 A8 1.92859 0.00016 0.00000 -0.00274 -0.00298 1.92561 A9 1.92630 -0.00031 0.00000 -0.00335 -0.00340 1.92289 A10 1.97078 0.00005 0.00000 -0.00290 -0.00300 1.96778 A11 2.08774 0.00026 0.00000 0.02049 0.02113 2.10887 A12 2.38291 -0.00021 0.00000 -0.00569 -0.00588 2.37702 A13 1.93200 -0.00034 0.00000 0.00139 0.00154 1.93354 A14 1.96826 0.00055 0.00000 0.00427 0.00429 1.97255 A15 2.45176 -0.00006 0.00000 -0.02647 -0.02704 2.42472 A16 0.76801 -0.00030 0.00000 -0.00194 -0.00327 0.76474 A17 1.91884 -0.00005 0.00000 0.01281 0.01260 1.93144 A18 1.99421 -0.00006 0.00000 0.03004 0.02993 2.02413 A19 0.59990 -0.00002 0.00000 0.00354 0.00359 0.60349 A20 1.85409 0.00002 0.00000 -0.00032 -0.00036 1.85373 A21 1.85613 -0.00024 0.00000 0.00123 0.00138 1.85750 A22 2.10771 0.00013 0.00000 0.00038 0.00013 2.10783 A23 2.04074 -0.00009 0.00000 0.00005 0.00018 2.04092 A24 2.13473 -0.00003 0.00000 -0.00043 -0.00030 2.13443 A25 2.10885 -0.00032 0.00000 -0.00007 -0.00015 2.10871 A26 2.04010 0.00010 0.00000 -0.00010 -0.00006 2.04004 A27 2.13423 0.00022 0.00000 0.00017 0.00021 2.13444 A28 1.44379 0.00016 0.00000 -0.01327 -0.01308 1.43071 A29 1.95478 0.00012 0.00000 -0.00348 -0.00373 1.95105 A30 1.36128 -0.00023 0.00000 0.01666 0.01677 1.37805 A31 2.13392 -0.00013 0.00000 0.00369 0.00362 2.13754 A32 2.13318 0.00010 0.00000 0.00009 0.00020 2.13338 A33 2.01544 0.00002 0.00000 -0.00375 -0.00378 2.01166 A34 1.98973 0.00037 0.00000 0.00851 0.00827 1.99800 A35 1.91976 -0.00002 0.00000 -0.00299 -0.00283 1.91693 A36 1.88373 -0.00009 0.00000 -0.00159 -0.00159 1.88213 A37 1.91252 -0.00024 0.00000 -0.00564 -0.00562 1.90690 A38 1.90852 -0.00014 0.00000 0.00077 0.00092 1.90944 A39 1.84367 0.00011 0.00000 0.00048 0.00038 1.84406 A40 1.99263 -0.00035 0.00000 0.00151 0.00084 1.99347 A41 1.91370 0.00027 0.00000 -0.00113 -0.00137 1.91233 A42 1.90341 0.00004 0.00000 0.00034 0.00058 1.90399 A43 1.88991 0.00003 0.00000 0.00187 0.00270 1.89261 A44 1.91578 0.00011 0.00000 -0.00142 -0.00136 1.91442 A45 1.84243 -0.00006 0.00000 -0.00141 -0.00160 1.84084 A46 1.25469 0.00002 0.00000 -0.03084 -0.03081 1.22388 A47 1.50135 0.00027 0.00000 0.04935 0.04896 1.55031 A48 1.96089 -0.00013 0.00000 -0.01681 -0.01685 1.94404 A49 1.50519 0.00014 0.00000 -0.03300 -0.03354 1.47166 A50 1.37829 0.00021 0.00000 0.06249 0.06264 1.44094 A51 1.81227 -0.00022 0.00000 -0.02532 -0.02542 1.78685 A52 2.13126 0.00028 0.00000 0.00664 0.00677 2.13803 A53 2.13674 -0.00012 0.00000 -0.00402 -0.00450 2.13224 A54 2.01491 -0.00015 0.00000 -0.00262 -0.00227 2.01264 A55 1.51545 0.00006 0.00000 0.01259 0.01255 1.52799 A56 2.08451 0.00018 0.00000 -0.07240 -0.07176 2.01276 D1 2.02189 0.00006 0.00000 0.00096 0.00098 2.02287 D2 -2.03958 -0.00005 0.00000 0.00066 0.00069 -2.03889 D3 -0.00931 0.00004 0.00000 0.00065 0.00070 -0.00860 D4 -2.02122 -0.00009 0.00000 0.00010 0.00011 -2.02111 D5 2.04052 0.00005 0.00000 -0.00002 -0.00001 2.04051 D6 0.01013 -0.00006 0.00000 0.00023 0.00023 0.01036 D7 -0.01284 0.00023 0.00000 -0.01027 -0.00931 -0.02214 D8 3.13555 0.00026 0.00000 -0.00338 -0.00244 3.13311 D9 3.13624 -0.00007 0.00000 -0.00535 -0.00524 3.13100 D10 0.00144 -0.00004 0.00000 0.00154 0.00163 0.00307 D11 0.78774 -0.00030 0.00000 -0.02841 -0.02898 0.75876 D12 -2.34706 -0.00027 0.00000 -0.02152 -0.02211 -2.36918 D13 0.31193 -0.00022 0.00000 -0.03658 -0.03616 0.27577 D14 -2.83728 0.00009 0.00000 -0.04158 -0.04029 -2.87757 D15 -0.00736 0.00007 0.00000 -0.00106 -0.00112 -0.00848 D16 3.13982 -0.00016 0.00000 0.00257 0.00185 -3.14151 D17 2.25794 0.00002 0.00000 0.01071 0.01119 2.26913 D18 0.86430 0.00009 0.00000 0.04311 0.04302 0.90732 D19 -1.32940 -0.00008 0.00000 0.04826 0.04858 -1.28081 D20 2.93064 -0.00001 0.00000 0.03228 0.03271 2.96336 D21 -1.40203 -0.00007 0.00000 0.03109 0.03056 -1.37146 D22 2.68746 -0.00024 0.00000 0.03624 0.03613 2.72359 D23 0.66432 -0.00017 0.00000 0.02026 0.02026 0.68458 D24 -0.79946 0.00007 0.00000 -0.00751 -0.00713 -0.80659 D25 -0.15525 0.00004 0.00000 -0.00008 0.00028 -0.15498 D26 2.33524 0.00004 0.00000 -0.01451 -0.01411 2.32113 D27 2.97945 0.00000 0.00000 -0.00708 -0.00671 2.97274 D28 0.00510 0.00000 0.00000 -0.00134 -0.00144 0.00366 D29 -3.13142 0.00003 0.00000 0.00384 0.00377 -3.12765 D30 2.41756 0.00009 0.00000 0.00974 0.00904 2.42660 D31 0.25773 -0.00011 0.00000 0.00672 0.00667 0.26440 D32 -1.72766 -0.00002 0.00000 -0.00467 -0.00431 -1.73197 D33 1.05226 -0.00007 0.00000 0.04672 0.04591 1.09817 D34 -0.39850 0.00013 0.00000 0.00154 0.00123 -0.39728 D35 -0.67810 0.00006 0.00000 0.04219 0.04218 -0.63593 D36 1.44993 0.00000 0.00000 0.04057 0.04065 1.49057 D37 -2.86359 -0.00006 0.00000 0.04254 0.04263 -2.82096 D38 -2.49513 0.00011 0.00000 0.00709 0.00709 -2.48804 D39 -0.36710 0.00005 0.00000 0.00547 0.00556 -0.36155 D40 1.60256 -0.00002 0.00000 0.00745 0.00754 1.61011 D41 -1.10583 -0.00012 0.00000 0.01183 0.01183 -1.09401 D42 0.46871 -0.00013 0.00000 -0.00707 -0.00707 0.46164 D43 -0.15831 -0.00002 0.00000 0.01740 0.01731 -0.14100 D44 2.98251 0.00009 0.00000 0.01753 0.01741 2.99992 D45 2.98110 -0.00013 0.00000 0.01865 0.01869 2.99979 D46 -0.16126 -0.00002 0.00000 0.01878 0.01879 -0.14247 D47 -1.30056 -0.00024 0.00000 -0.03556 -0.03521 -1.33578 D48 -1.32542 -0.00030 0.00000 -0.05009 -0.04996 -1.37539 D49 -0.02552 -0.00002 0.00000 0.00152 0.00151 -0.02401 D50 -3.14084 -0.00011 0.00000 0.00142 0.00151 -3.13933 D51 1.84333 -0.00012 0.00000 -0.03689 -0.03667 1.80666 D52 1.81847 -0.00018 0.00000 -0.05142 -0.05142 1.76705 D53 3.11837 0.00010 0.00000 0.00019 0.00005 3.11842 D54 0.00305 0.00001 0.00000 0.00010 0.00006 0.00311 D55 1.92619 0.00026 0.00000 -0.01183 -0.01206 1.91413 D56 -0.01933 0.00003 0.00000 0.00023 0.00022 -0.01910 D57 -3.12073 0.00005 0.00000 -0.00074 -0.00073 -3.12146 D58 -1.21459 0.00014 0.00000 -0.01197 -0.01216 -1.22675 D59 3.12308 -0.00008 0.00000 0.00009 0.00012 3.12320 D60 0.02168 -0.00007 0.00000 -0.00088 -0.00084 0.02084 D61 -1.32184 -0.00013 0.00000 -0.01448 -0.01439 -1.33623 D62 0.83417 -0.00020 0.00000 -0.01801 -0.01796 0.81621 D63 2.83748 -0.00013 0.00000 -0.01988 -0.01985 2.81763 D64 0.34261 0.00009 0.00000 -0.03196 -0.03184 0.31077 D65 2.49862 0.00003 0.00000 -0.03549 -0.03541 2.46321 D66 -1.78125 0.00010 0.00000 -0.03736 -0.03731 -1.81856 D67 -2.83664 0.00008 0.00000 -0.03098 -0.03088 -2.86752 D68 -0.68063 0.00001 0.00000 -0.03451 -0.03445 -0.71507 D69 1.32268 0.00008 0.00000 -0.03639 -0.03634 1.28634 D70 -0.48261 -0.00007 0.00000 0.04807 0.04784 -0.43477 D71 1.64130 -0.00008 0.00000 0.05071 0.05091 1.69221 D72 -2.63242 0.00001 0.00000 0.04859 0.04858 -2.58384 D73 -2.64254 -0.00013 0.00000 0.05019 0.04994 -2.59260 D74 -0.51863 -0.00014 0.00000 0.05283 0.05301 -0.46562 D75 1.49084 -0.00005 0.00000 0.05072 0.05068 1.54152 D76 1.62749 -0.00004 0.00000 0.05233 0.05210 1.67959 D77 -2.53179 -0.00005 0.00000 0.05496 0.05516 -2.47662 D78 -0.52231 0.00004 0.00000 0.05285 0.05283 -0.46948 D79 -0.59153 0.00015 0.00000 0.00744 0.00739 -0.58414 D80 1.60890 0.00044 0.00000 0.01219 0.01196 1.62087 D81 -2.62016 0.00021 0.00000 0.01052 0.01043 -2.60973 D82 1.49564 0.00015 0.00000 -0.03973 -0.03980 1.45584 D83 1.71723 0.00025 0.00000 -0.03488 -0.03501 1.68223 D84 0.34901 0.00002 0.00000 -0.03481 -0.03463 0.31438 D85 -2.81715 0.00011 0.00000 -0.03475 -0.03468 -2.85183 D86 -0.64132 0.00003 0.00000 -0.04069 -0.04062 -0.68194 D87 -0.41973 0.00013 0.00000 -0.03584 -0.03582 -0.45554 D88 -1.78795 -0.00010 0.00000 -0.03577 -0.03544 -1.82340 D89 1.32908 -0.00001 0.00000 -0.03571 -0.03549 1.29359 D90 -2.64446 0.00003 0.00000 -0.03929 -0.03948 -2.68394 D91 -2.42286 0.00013 0.00000 -0.03444 -0.03468 -2.45754 D92 2.49210 -0.00010 0.00000 -0.03436 -0.03431 2.45779 D93 -0.67406 -0.00001 0.00000 -0.03431 -0.03435 -0.70841 D94 -1.57039 0.00007 0.00000 -0.00931 -0.00932 -1.57971 D95 0.61401 -0.00018 0.00000 -0.00691 -0.00736 0.60664 D96 2.66476 -0.00008 0.00000 -0.00838 -0.00846 2.65630 Item Value Threshold Converged? Maximum Force 0.001742 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.185501 0.001800 NO RMS Displacement 0.032792 0.001200 NO Predicted change in Energy=-6.691168D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.549808 0.055906 -0.085272 2 6 0 1.416398 0.513008 -0.789753 3 6 0 1.563962 -0.824536 -0.805952 4 1 0 3.787017 0.069542 0.986096 5 1 0 0.648213 1.214157 -1.021468 6 1 0 0.949751 -1.664721 -1.044578 7 1 0 4.397636 0.154823 -0.774850 8 8 0 2.853723 -1.188536 -0.387665 9 8 0 2.603817 1.129892 -0.361877 10 6 0 -1.169667 0.589758 1.531019 11 6 0 -1.097497 -0.844327 1.247884 12 6 0 -1.824325 -1.387313 0.259273 13 6 0 -2.760002 -0.579149 -0.589514 14 6 0 -2.512817 0.941842 -0.542383 15 6 0 -1.835329 1.418046 0.712740 16 1 0 -0.662778 0.941320 2.427297 17 1 0 -0.431966 -1.436473 1.872962 18 1 0 -1.802372 -2.452662 0.040814 19 1 0 -2.708033 -0.925075 -1.639668 20 1 0 -1.891241 1.246113 -1.415508 21 1 0 -1.901761 2.487396 0.900082 22 1 0 -3.479413 1.470470 -0.668794 23 1 0 -3.798107 -0.795450 -0.253197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292743 0.000000 3 C 2.288699 1.345757 0.000000 4 H 1.097398 2.995018 2.992120 0.000000 5 H 3.261481 1.065556 2.245286 3.897761 0.000000 6 H 3.262073 2.241695 1.067759 3.896329 2.894719 7 H 1.097322 3.002716 2.998303 1.865759 3.903996 8 O 1.457605 2.263367 1.403903 2.083511 3.322486 9 O 1.457688 1.404844 2.257939 2.083587 2.065562 10 C 5.017054 3.475572 3.864504 5.013609 3.195270 11 C 4.917842 3.509130 3.361845 4.976160 3.526304 12 C 5.575203 3.900507 3.596096 5.842761 3.810694 13 C 6.361702 4.321483 4.336326 6.765116 3.875366 14 C 6.144042 3.960280 4.450807 6.541029 3.208705 15 C 5.611769 3.694633 4.346353 5.788261 3.035957 16 H 4.984259 3.854326 4.304709 4.757912 3.699610 17 H 4.681495 3.782456 3.396289 4.566665 4.070670 18 H 5.912245 4.454831 3.834060 6.204542 4.536449 19 H 6.522196 4.449873 4.353749 7.075985 4.027763 20 H 5.726354 3.445212 4.074012 6.276514 2.570042 21 H 6.050014 4.214728 5.088289 6.181877 3.437421 22 H 7.193847 4.990023 5.542698 7.583024 4.150587 23 H 7.398976 5.402871 5.390563 7.734220 4.939486 6 7 8 9 10 6 H 0.000000 7 H 3.907865 0.000000 8 O 2.069636 2.082833 0.000000 9 O 3.318415 2.083050 2.332001 0.000000 10 C 4.025954 6.041611 4.799098 4.256051 0.000000 11 C 3.181140 5.940223 4.290180 4.493172 1.463549 12 C 3.077739 6.493103 4.726750 5.131333 2.440231 13 C 3.892020 7.197558 5.650310 5.634109 2.896923 14 C 4.362998 6.959009 5.776002 5.123269 2.495398 15 C 4.510908 6.531349 5.476530 4.576445 1.341174 16 H 4.630941 6.039877 4.982577 4.299498 1.088047 17 H 3.236244 5.733079 3.995956 4.560341 2.183287 18 H 3.061553 6.775278 4.843638 5.693097 3.446353 19 H 3.778967 7.239104 5.707018 5.837070 3.835954 20 H 4.084333 6.414931 5.431267 4.618354 3.103787 21 H 5.399342 6.923056 6.146983 4.871918 2.129571 22 H 5.439497 7.986869 6.874442 6.100481 3.309042 23 H 4.891224 8.267124 6.664791 6.686058 3.465678 11 12 13 14 15 11 C 0.000000 12 C 1.341814 0.000000 13 C 2.492042 1.499687 0.000000 14 C 2.898032 2.557663 1.541666 0.000000 15 C 2.439080 2.841795 2.557278 1.503694 0.000000 16 H 2.183697 3.387042 3.976345 3.498806 2.131161 17 H 1.088251 2.131917 3.495503 3.977463 3.385827 18 H 2.130871 1.087738 2.196457 3.516747 3.928735 19 H 3.307310 2.144896 1.106883 2.174287 3.433024 20 H 3.477590 3.121586 2.183710 1.114129 2.135914 21 H 3.445023 3.928104 3.515561 2.200643 1.087666 22 H 3.834771 3.430387 2.173655 1.108934 2.148115 23 H 3.090134 2.123380 1.112455 2.180317 3.112089 16 17 18 19 20 16 H 0.000000 17 H 2.452440 0.000000 18 H 4.302684 2.503481 0.000000 19 H 4.920030 4.216702 2.444946 0.000000 20 H 4.045883 4.487737 3.976142 2.330548 0.000000 21 H 2.501563 4.301574 5.015216 4.329592 2.627328 22 H 4.218911 4.919123 4.325157 2.697455 1.769240 23 H 4.475679 4.032662 2.610699 1.768435 3.025737 21 22 23 21 H 0.000000 22 H 2.446323 0.000000 23 H 3.962734 2.325657 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.428541 0.211896 0.254812 2 6 0 1.363864 0.491706 -0.701998 3 6 0 1.556932 -0.831363 -0.549445 4 1 0 3.554849 0.355372 1.335434 5 1 0 0.600261 1.127583 -1.086681 6 1 0 0.998633 -1.719552 -0.748272 7 1 0 4.338390 0.271263 -0.355733 8 8 0 2.808844 -1.088395 0.031582 9 8 0 2.480264 1.204952 -0.234539 10 6 0 -1.446161 0.710568 1.331585 11 6 0 -1.297649 -0.741450 1.224050 12 6 0 -1.901490 -1.423156 0.238597 13 6 0 -2.772372 -0.757261 -0.784734 14 6 0 -2.582244 0.769050 -0.889429 15 6 0 -2.052362 1.411930 0.362380 16 1 0 -1.045194 1.182103 2.226418 17 1 0 -0.679801 -1.229899 1.975030 18 1 0 -1.821815 -2.504149 0.147598 19 1 0 -2.602221 -1.215314 -1.777924 20 1 0 -1.885521 1.001714 -1.727122 21 1 0 -2.173225 2.491437 0.417826 22 1 0 -3.548072 1.236496 -1.169440 23 1 0 -3.831512 -0.981027 -0.528397 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0726332 0.5621549 0.5249684 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 348.1560075467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006057 -0.003069 -0.000014 Ang= 0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.581686999539E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9984 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 0.000000218 0.000128701 -0.000075048 2 6 0.003263928 -0.001880958 -0.000217754 3 6 -0.001204224 0.000815365 0.000038320 4 1 0.000006879 0.000021263 0.000014696 5 1 -0.001634436 0.000651795 0.000581968 6 1 -0.000003564 -0.000375882 0.000110788 7 1 0.000037633 0.000046373 -0.000006775 8 8 -0.000262846 -0.000037944 -0.000100386 9 8 -0.000022033 0.000666643 0.000009288 10 6 0.000136451 -0.000306409 -0.000005670 11 6 0.000026635 -0.000361385 0.000118785 12 6 0.000315098 -0.000162733 0.000371743 13 6 -0.000527525 0.000612240 0.000168463 14 6 0.001233494 0.000502917 0.000262938 15 6 -0.000875748 0.000052318 -0.002306352 16 1 -0.000020309 -0.000010288 0.000024468 17 1 -0.000012207 -0.000015012 0.000022020 18 1 0.000282334 0.000018385 -0.000060958 19 1 -0.000194379 -0.000141853 -0.000709580 20 1 -0.000591044 -0.000369013 0.001643920 21 1 -0.000109505 0.000007753 -0.000070539 22 1 0.000176467 0.000031822 0.000052149 23 1 -0.000021318 0.000105902 0.000133516 ------------------------------------------------------------------- Cartesian Forces: Max 0.003263928 RMS 0.000697284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001714024 RMS 0.000265973 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00192 0.00000 0.00016 0.00519 0.00572 Eigenvalues --- 0.00705 0.00802 0.00902 0.01034 0.01312 Eigenvalues --- 0.01423 0.01492 0.01628 0.01686 0.01815 Eigenvalues --- 0.02025 0.02238 0.02319 0.02677 0.02972 Eigenvalues --- 0.03136 0.03266 0.04012 0.04628 0.04716 Eigenvalues --- 0.05021 0.05599 0.05672 0.05699 0.05846 Eigenvalues --- 0.06549 0.07257 0.08500 0.08579 0.08900 Eigenvalues --- 0.10051 0.10149 0.10956 0.12948 0.19322 Eigenvalues --- 0.20782 0.21509 0.22628 0.22992 0.23546 Eigenvalues --- 0.23992 0.25031 0.25194 0.26273 0.26522 Eigenvalues --- 0.26731 0.27636 0.28420 0.29346 0.30301 Eigenvalues --- 0.31855 0.32435 0.33071 0.38815 0.42135 Eigenvalues --- 0.57215 0.58426 0.67473 Eigenvectors required to have negative eigenvalues: R14 D33 D13 D14 R12 1 -0.37299 -0.33854 0.27940 0.25384 -0.18759 R8 D11 D12 D77 D74 1 -0.18580 0.15902 0.15436 0.14593 0.14186 RFO step: Lambda0=1.656299044D-04 Lambda=-1.36861796D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03289998 RMS(Int)= 0.00063536 Iteration 2 RMS(Cart)= 0.00073143 RMS(Int)= 0.00025438 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00025437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07378 0.00002 0.00000 -0.00002 -0.00002 2.07376 R2 2.07364 0.00004 0.00000 0.00004 0.00004 2.07368 R3 2.75447 0.00026 0.00000 -0.00025 -0.00027 2.75421 R4 2.75463 -0.00012 0.00000 0.00060 0.00062 2.75525 R5 2.54311 -0.00066 0.00000 -0.00898 -0.00880 2.53431 R6 2.01361 0.00110 0.00000 0.00081 0.00060 2.01421 R7 2.65477 0.00012 0.00000 -0.00181 -0.00178 2.65299 R8 6.98184 0.00068 0.00000 -0.06712 -0.06690 6.91494 R9 2.01777 0.00031 0.00000 -0.00584 -0.00577 2.01200 R10 2.65299 -0.00012 0.00000 0.00296 0.00292 2.65592 R11 5.73713 -0.00063 0.00000 -0.05615 -0.05631 5.68082 R12 4.85668 -0.00007 0.00000 0.13918 0.13906 4.99574 R13 5.81608 -0.00024 0.00000 -0.04284 -0.04266 5.77343 R14 7.14121 0.00017 0.00000 -0.18735 -0.18764 6.95357 R15 2.76571 0.00001 0.00000 0.00180 0.00174 2.76744 R16 2.53445 0.00049 0.00000 0.00236 0.00229 2.53674 R17 2.05611 0.00001 0.00000 0.00034 0.00034 2.05645 R18 2.53566 -0.00024 0.00000 0.00082 0.00081 2.53647 R19 2.05650 0.00001 0.00000 0.00071 0.00071 2.05721 R20 2.83400 0.00055 0.00000 0.00102 0.00117 2.83517 R21 2.05553 0.00000 0.00000 0.00069 0.00069 2.05621 R22 2.91333 -0.00014 0.00000 0.00414 0.00408 2.91740 R23 2.09171 0.00064 0.00000 0.00414 0.00413 2.09584 R24 2.10224 0.00004 0.00000 -0.00039 -0.00039 2.10184 R25 2.84157 -0.00171 0.00000 -0.00261 -0.00251 2.83906 R26 2.10540 -0.00152 0.00000 -0.00400 -0.00370 2.10169 R27 2.09558 -0.00014 0.00000 0.00138 0.00138 2.09696 R28 2.05539 0.00000 0.00000 0.00056 0.00056 2.05595 A1 2.03240 -0.00001 0.00000 -0.00008 -0.00008 2.03232 A2 1.89270 0.00001 0.00000 0.00032 0.00031 1.89301 A3 1.89271 -0.00001 0.00000 -0.00040 -0.00041 1.89229 A4 1.89185 0.00007 0.00000 0.00059 0.00059 1.89244 A5 1.89205 -0.00002 0.00000 0.00007 0.00008 1.89213 A6 1.85432 -0.00004 0.00000 -0.00057 -0.00055 1.85377 A7 2.38975 -0.00046 0.00000 -0.01097 -0.01102 2.37873 A8 1.92561 0.00057 0.00000 0.00665 0.00646 1.93207 A9 1.92289 -0.00028 0.00000 -0.01885 -0.01887 1.90402 A10 1.96778 -0.00010 0.00000 0.00452 0.00455 1.97233 A11 2.10887 0.00003 0.00000 -0.00463 -0.00447 2.10440 A12 2.37702 0.00035 0.00000 0.01211 0.01179 2.38881 A13 1.93354 -0.00028 0.00000 -0.00347 -0.00333 1.93021 A14 1.97255 -0.00007 0.00000 -0.00857 -0.00840 1.96415 A15 2.42472 0.00007 0.00000 -0.01055 -0.01059 2.41413 A16 0.76474 -0.00051 0.00000 -0.00142 -0.00219 0.76255 A17 1.93144 -0.00001 0.00000 -0.00268 -0.00288 1.92856 A18 2.02413 -0.00005 0.00000 0.01286 0.01289 2.03703 A19 0.60349 0.00015 0.00000 0.01763 0.01764 0.62113 A20 1.85373 0.00012 0.00000 0.00073 0.00067 1.85440 A21 1.85750 -0.00037 0.00000 -0.00330 -0.00321 1.85429 A22 2.10783 0.00012 0.00000 0.00281 0.00257 2.11040 A23 2.04092 -0.00007 0.00000 -0.00083 -0.00071 2.04021 A24 2.13443 -0.00005 0.00000 -0.00198 -0.00186 2.13258 A25 2.10871 -0.00031 0.00000 0.00419 0.00401 2.11271 A26 2.04004 0.00016 0.00000 -0.00094 -0.00085 2.03919 A27 2.13444 0.00015 0.00000 -0.00325 -0.00316 2.13128 A28 1.43071 0.00001 0.00000 0.00259 0.00269 1.43339 A29 1.95105 -0.00004 0.00000 -0.03468 -0.03477 1.91629 A30 1.37805 -0.00005 0.00000 0.02570 0.02588 1.40393 A31 2.13754 -0.00003 0.00000 0.00405 0.00367 2.14121 A32 2.13338 -0.00009 0.00000 -0.00284 -0.00297 2.13041 A33 2.01166 0.00012 0.00000 -0.00106 -0.00057 2.01109 A34 1.99800 -0.00011 0.00000 0.00398 0.00306 2.00106 A35 1.91693 0.00000 0.00000 -0.00693 -0.00653 1.91040 A36 1.88213 0.00005 0.00000 0.00226 0.00248 1.88461 A37 1.90690 0.00006 0.00000 0.00701 0.00721 1.91411 A38 1.90944 0.00000 0.00000 -0.00335 -0.00298 1.90646 A39 1.84406 0.00001 0.00000 -0.00370 -0.00392 1.84013 A40 1.99347 0.00025 0.00000 0.01723 0.01631 2.00978 A41 1.91233 0.00000 0.00000 0.00148 0.00207 1.91440 A42 1.90399 -0.00006 0.00000 -0.00622 -0.00595 1.89804 A43 1.89261 -0.00013 0.00000 -0.00560 -0.00568 1.88693 A44 1.91442 -0.00012 0.00000 -0.00812 -0.00759 1.90683 A45 1.84084 0.00006 0.00000 -0.00007 -0.00047 1.84037 A46 1.22388 -0.00010 0.00000 -0.00835 -0.00836 1.21552 A47 1.55031 0.00024 0.00000 0.03194 0.03160 1.58192 A48 1.94404 -0.00002 0.00000 -0.02350 -0.02321 1.92083 A49 1.47166 -0.00004 0.00000 -0.00509 -0.00522 1.46644 A50 1.44094 0.00024 0.00000 0.03672 0.03660 1.47753 A51 1.78685 -0.00009 0.00000 -0.02995 -0.02974 1.75712 A52 2.13803 0.00007 0.00000 -0.00166 -0.00195 2.13608 A53 2.13224 0.00003 0.00000 0.00188 0.00174 2.13399 A54 2.01264 -0.00010 0.00000 -0.00016 0.00026 2.01290 A55 1.52799 -0.00013 0.00000 0.03309 0.03295 1.56094 A56 2.01276 0.00040 0.00000 -0.05387 -0.05351 1.95925 D1 2.02287 -0.00002 0.00000 0.00078 0.00079 2.02365 D2 -2.03889 0.00001 0.00000 0.00130 0.00130 -2.03759 D3 -0.00860 0.00001 0.00000 0.00138 0.00140 -0.00721 D4 -2.02111 -0.00002 0.00000 -0.00391 -0.00391 -2.02502 D5 2.04051 0.00001 0.00000 -0.00359 -0.00360 2.03692 D6 0.01036 -0.00004 0.00000 -0.00402 -0.00404 0.00632 D7 -0.02214 0.00045 0.00000 0.02804 0.02822 0.00608 D8 3.13311 0.00037 0.00000 0.02013 0.02020 -3.12988 D9 3.13100 0.00003 0.00000 0.00328 0.00337 3.13437 D10 0.00307 -0.00005 0.00000 -0.00463 -0.00466 -0.00158 D11 0.75876 -0.00028 0.00000 0.02091 0.02074 0.77949 D12 -2.36918 -0.00036 0.00000 0.01300 0.01271 -2.35646 D13 0.27577 -0.00012 0.00000 -0.00462 -0.00433 0.27144 D14 -2.87757 0.00031 0.00000 0.02057 0.02093 -2.85664 D15 -0.00848 0.00005 0.00000 0.00534 0.00538 -0.00310 D16 -3.14151 -0.00026 0.00000 -0.01288 -0.01316 3.12851 D17 2.26913 0.00028 0.00000 -0.02085 -0.02071 2.24841 D18 0.90732 0.00033 0.00000 0.01761 0.01767 0.92499 D19 -1.28081 0.00033 0.00000 0.03171 0.03185 -1.24897 D20 2.96336 0.00034 0.00000 0.02231 0.02258 2.98593 D21 -1.37146 -0.00026 0.00000 0.03277 0.03256 -1.33890 D22 2.72359 -0.00026 0.00000 0.04687 0.04674 2.77033 D23 0.68458 -0.00025 0.00000 0.03747 0.03747 0.72204 D24 -0.80659 -0.00011 0.00000 -0.04857 -0.04868 -0.85527 D25 -0.15498 0.00005 0.00000 -0.03000 -0.03025 -0.18523 D26 2.32113 -0.00004 0.00000 -0.04050 -0.04052 2.28061 D27 2.97274 0.00012 0.00000 -0.02193 -0.02209 2.95065 D28 0.00366 0.00002 0.00000 0.00192 0.00191 0.00558 D29 -3.12765 -0.00004 0.00000 -0.00420 -0.00419 -3.13184 D30 2.42660 -0.00001 0.00000 0.00992 0.00981 2.43641 D31 0.26440 -0.00004 0.00000 0.01810 0.01798 0.28238 D32 -1.73197 0.00001 0.00000 0.01027 0.01049 -1.72148 D33 1.09817 -0.00010 0.00000 -0.02731 -0.02724 1.07094 D34 -0.39728 -0.00008 0.00000 -0.01978 -0.01962 -0.41690 D35 -0.63593 -0.00009 0.00000 0.03262 0.03241 -0.60352 D36 1.49057 -0.00012 0.00000 0.03513 0.03481 1.52538 D37 -2.82096 -0.00001 0.00000 0.04450 0.04409 -2.77687 D38 -2.48804 0.00000 0.00000 0.00667 0.00670 -2.48135 D39 -0.36155 -0.00004 0.00000 0.00918 0.00910 -0.35244 D40 1.61011 0.00008 0.00000 0.01855 0.01838 1.62848 D41 -1.09401 -0.00013 0.00000 0.00800 0.00772 -1.08628 D42 0.46164 0.00000 0.00000 -0.00669 -0.00672 0.45492 D43 -0.14100 -0.00005 0.00000 0.02846 0.02848 -0.11252 D44 2.99992 -0.00007 0.00000 0.02797 0.02804 3.02795 D45 2.99979 -0.00006 0.00000 0.02887 0.02887 3.02866 D46 -0.14247 -0.00008 0.00000 0.02838 0.02843 -0.11405 D47 -1.33578 -0.00009 0.00000 -0.03326 -0.03309 -1.36886 D48 -1.37539 -0.00014 0.00000 -0.03842 -0.03836 -1.41375 D49 -0.02401 0.00011 0.00000 0.00300 0.00280 -0.02122 D50 -3.13933 -0.00001 0.00000 0.00009 0.00002 -3.13931 D51 1.80666 -0.00008 0.00000 -0.03369 -0.03350 1.77316 D52 1.76705 -0.00013 0.00000 -0.03885 -0.03877 1.72828 D53 3.11842 0.00012 0.00000 0.00257 0.00238 3.12080 D54 0.00311 0.00001 0.00000 -0.00034 -0.00039 0.00272 D55 1.91413 -0.00009 0.00000 -0.03871 -0.03871 1.87543 D56 -0.01910 -0.00004 0.00000 0.00053 0.00066 -0.01844 D57 -3.12146 -0.00011 0.00000 -0.00408 -0.00395 -3.12542 D58 -1.22675 -0.00007 0.00000 -0.03819 -0.03824 -1.26499 D59 3.12320 -0.00002 0.00000 0.00105 0.00113 3.12433 D60 0.02084 -0.00009 0.00000 -0.00356 -0.00348 0.01735 D61 -1.33623 0.00003 0.00000 -0.03802 -0.03779 -1.37402 D62 0.81621 0.00003 0.00000 -0.03128 -0.03115 0.78506 D63 2.81763 0.00007 0.00000 -0.03803 -0.03783 2.77980 D64 0.31077 0.00000 0.00000 -0.05611 -0.05600 0.25476 D65 2.46321 0.00000 0.00000 -0.04937 -0.04936 2.41385 D66 -1.81856 0.00004 0.00000 -0.05612 -0.05604 -1.87461 D67 -2.86752 0.00006 0.00000 -0.05185 -0.05174 -2.91926 D68 -0.71507 0.00006 0.00000 -0.04511 -0.04510 -0.76017 D69 1.28634 0.00010 0.00000 -0.05186 -0.05178 1.23456 D70 -0.43477 -0.00005 0.00000 0.07787 0.07800 -0.35676 D71 1.69221 -0.00005 0.00000 0.08374 0.08371 1.77591 D72 -2.58384 -0.00002 0.00000 0.08102 0.08098 -2.50286 D73 -2.59260 -0.00002 0.00000 0.07865 0.07873 -2.51386 D74 -0.46562 -0.00002 0.00000 0.08451 0.08443 -0.38119 D75 1.54152 0.00002 0.00000 0.08180 0.08171 1.62323 D76 1.67959 -0.00006 0.00000 0.08103 0.08109 1.76068 D77 -2.47662 -0.00006 0.00000 0.08690 0.08679 -2.38983 D78 -0.46948 -0.00003 0.00000 0.08419 0.08407 -0.38541 D79 -0.58414 0.00001 0.00000 -0.00126 -0.00091 -0.58506 D80 1.62087 -0.00009 0.00000 0.00390 0.00348 1.62435 D81 -2.60973 -0.00005 0.00000 0.00148 0.00144 -2.60829 D82 1.45584 0.00001 0.00000 -0.04277 -0.04328 1.41256 D83 1.68223 0.00008 0.00000 -0.03660 -0.03707 1.64516 D84 0.31438 -0.00001 0.00000 -0.05573 -0.05574 0.25863 D85 -2.85183 0.00009 0.00000 -0.05298 -0.05312 -2.90495 D86 -0.68194 -0.00005 0.00000 -0.05225 -0.05288 -0.73481 D87 -0.45554 0.00001 0.00000 -0.04609 -0.04667 -0.50221 D88 -1.82340 -0.00008 0.00000 -0.06522 -0.06534 -1.88874 D89 1.29359 0.00003 0.00000 -0.06246 -0.06272 1.23086 D90 -2.68394 0.00002 0.00000 -0.04480 -0.04528 -2.72922 D91 -2.45754 0.00008 0.00000 -0.03863 -0.03908 -2.49662 D92 2.45779 -0.00001 0.00000 -0.05776 -0.05775 2.40004 D93 -0.70841 0.00010 0.00000 -0.05501 -0.05513 -0.76354 D94 -1.57971 -0.00015 0.00000 0.00549 0.00507 -1.57464 D95 0.60664 0.00007 0.00000 0.02424 0.02302 0.62966 D96 2.65630 -0.00011 0.00000 0.01208 0.01127 2.66758 Item Value Threshold Converged? Maximum Force 0.001714 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.137527 0.001800 NO RMS Displacement 0.032834 0.001200 NO Predicted change in Energy= 1.341176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.523723 0.039354 -0.060194 2 6 0 1.413581 0.535266 -0.797236 3 6 0 1.532893 -0.800319 -0.820060 4 1 0 3.744538 0.040838 1.014746 5 1 0 0.651524 1.244743 -1.025272 6 1 0 0.918064 -1.631092 -1.075791 7 1 0 4.383706 0.129278 -0.735844 8 8 0 2.810608 -1.190017 -0.383174 9 8 0 2.600248 1.131782 -0.342337 10 6 0 -1.128009 0.598570 1.507312 11 6 0 -1.080154 -0.841825 1.247238 12 6 0 -1.814998 -1.393447 0.268803 13 6 0 -2.740327 -0.592571 -0.599119 14 6 0 -2.528184 0.934993 -0.528861 15 6 0 -1.807149 1.423890 0.695145 16 1 0 -0.591089 0.958868 2.382607 17 1 0 -0.423424 -1.434276 1.881915 18 1 0 -1.803390 -2.463329 0.070849 19 1 0 -2.649041 -0.934199 -1.650305 20 1 0 -1.961806 1.276123 -1.423157 21 1 0 -1.855592 2.497210 0.866307 22 1 0 -3.516145 1.435772 -0.596018 23 1 0 -3.784558 -0.831581 -0.299867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289511 0.000000 3 C 2.290383 1.341098 0.000000 4 H 1.097387 2.993510 2.994234 0.000000 5 H 3.260961 1.065874 2.236336 3.895869 0.000000 6 H 3.257497 2.239696 1.064705 3.892897 2.888602 7 H 1.097342 2.998373 2.999730 1.865724 3.906048 8 O 1.457464 2.258259 1.405451 2.083605 3.316925 9 O 1.458016 1.403903 2.258424 2.083563 2.068015 10 C 4.940487 3.431418 3.801836 4.929037 3.162003 11 C 4.866368 3.506418 3.332185 4.910275 3.537905 12 C 5.537428 3.908976 3.570126 5.789823 3.836458 13 C 6.318868 4.308853 4.283968 6.712618 3.880977 14 C 6.135747 3.971060 4.425884 6.521448 3.233096 15 C 5.559287 3.659228 4.289386 5.730289 3.006160 16 H 4.872829 3.782795 4.226478 4.638048 3.638606 17 H 4.639326 3.798886 3.395548 4.505536 4.096876 18 H 5.887166 4.482638 3.832767 6.159651 4.580161 19 H 6.448200 4.403630 4.265654 6.995074 4.004021 20 H 5.786043 3.511962 4.109532 6.327058 2.643632 21 H 5.986359 4.159818 5.019896 6.116965 3.381180 22 H 7.197002 5.015336 5.526579 7.566896 4.194069 23 H 7.363895 5.397805 5.342926 7.692634 4.951379 6 7 8 9 10 6 H 0.000000 7 H 3.901940 0.000000 8 O 2.063004 2.083159 0.000000 9 O 3.316802 2.083407 2.331667 0.000000 10 C 3.978723 5.969170 4.720773 4.195881 0.000000 11 C 3.164219 5.893168 4.232909 4.468471 1.464468 12 C 3.055166 6.461574 4.675756 5.122956 2.444176 13 C 3.832697 7.161815 5.587169 5.617924 2.907823 14 C 4.331345 6.961770 5.748008 5.135595 2.493927 15 C 4.460484 6.484630 5.414699 4.537273 1.342385 16 H 4.576676 5.929717 4.882500 4.199983 1.088227 17 H 3.253668 5.692615 3.955915 4.546927 2.183857 18 H 3.068178 6.756665 4.807956 5.699787 3.448882 19 H 3.679670 7.171245 5.610601 5.790864 3.825372 20 H 4.106850 6.484841 5.471686 4.690559 3.121209 21 H 5.339269 6.863150 6.077028 4.814533 2.131923 22 H 5.412767 8.008378 6.853311 6.129195 3.290607 23 H 4.832798 8.236132 6.605425 6.679996 3.516886 11 12 13 14 15 11 C 0.000000 12 C 1.342244 0.000000 13 C 2.495462 1.500307 0.000000 14 C 2.899724 2.562525 1.543824 0.000000 15 C 2.442702 2.849424 2.571392 1.502366 0.000000 16 H 2.184204 3.391093 3.989596 3.497078 2.131332 17 H 1.088627 2.130793 3.497432 3.981870 3.390019 18 H 2.129844 1.088102 2.196916 3.526126 3.937033 19 H 3.296316 2.142315 1.109070 2.183145 3.430817 20 H 3.520515 3.163999 2.185670 1.112169 2.129075 21 H 3.448995 3.936480 3.532276 2.199863 1.087961 22 H 3.810392 3.412667 2.171654 1.109665 2.141941 23 H 3.115676 2.125616 1.112248 2.179839 3.160277 16 17 18 19 20 16 H 0.000000 17 H 2.450703 0.000000 18 H 4.304106 2.498642 0.000000 19 H 4.907469 4.204763 2.452700 0.000000 20 H 4.057506 4.542729 4.029969 2.325814 0.000000 21 H 2.502924 4.305711 5.024183 4.328680 2.596918 22 H 4.201856 4.893082 4.310595 2.734987 1.767942 23 H 4.538681 4.052238 2.593271 1.767374 3.004434 21 22 23 21 H 0.000000 22 H 2.454074 0.000000 23 H 4.020165 2.302312 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.403956 0.186737 0.262956 2 6 0 1.360697 0.507989 -0.718751 3 6 0 1.523425 -0.815584 -0.576571 4 1 0 3.519388 0.317443 1.346399 5 1 0 0.602489 1.154859 -1.096597 6 1 0 0.962597 -1.694860 -0.790914 7 1 0 4.322138 0.236864 -0.335868 8 8 0 2.764354 -1.099935 0.018855 9 8 0 2.478422 1.200989 -0.227440 10 6 0 -1.393025 0.720896 1.317499 11 6 0 -1.275104 -0.736221 1.230468 12 6 0 -1.894017 -1.424025 0.258105 13 6 0 -2.755489 -0.764678 -0.778258 14 6 0 -2.599096 0.768760 -0.864879 15 6 0 -2.015757 1.421104 0.356296 16 1 0 -0.955018 1.198897 2.191515 17 1 0 -0.664753 -1.225968 1.987255 18 1 0 -1.829779 -2.507868 0.186516 19 1 0 -2.552094 -1.217302 -1.770124 20 1 0 -1.959666 1.031538 -1.736084 21 1 0 -2.114150 2.503819 0.397576 22 1 0 -3.591091 1.216855 -1.080547 23 1 0 -3.815810 -1.012582 -0.551632 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0699314 0.5705447 0.5316763 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 348.7529900598 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000199 -0.002188 0.001544 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.580135733255E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9984 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 0.000165970 -0.000003163 0.000010195 2 6 0.000054987 0.003650183 0.000199055 3 6 0.002075445 -0.003914000 0.000343732 4 1 0.000015415 0.000000885 0.000001697 5 1 -0.001225304 0.001410873 0.000166494 6 1 -0.001548091 -0.001302591 -0.000360619 7 1 0.000009357 0.000005925 -0.000001558 8 8 0.000424474 -0.000240145 0.000061136 9 8 0.000288920 0.000421464 -0.000138800 10 6 -0.000663454 0.000020768 -0.000757777 11 6 -0.000402384 0.000281613 -0.000244921 12 6 0.000275730 0.000848643 0.000720063 13 6 0.000562011 0.000791654 0.000783097 14 6 -0.000144685 0.000258832 -0.000681806 15 6 0.000145555 -0.002641467 -0.000678449 16 1 -0.000036262 -0.000111709 -0.000042276 17 1 -0.000015554 0.000176575 -0.000018631 18 1 0.000136244 0.000137320 -0.000123686 19 1 -0.000069325 0.000927903 0.000129075 20 1 -0.000193000 -0.000605508 0.000533089 21 1 -0.000083256 -0.000282197 -0.000030782 22 1 0.000104537 0.000150078 -0.000138518 23 1 0.000122669 0.000018064 0.000270191 ------------------------------------------------------------------- Cartesian Forces: Max 0.003914000 RMS 0.000896869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003986382 RMS 0.000480413 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00122 -0.00042 0.00020 0.00519 0.00572 Eigenvalues --- 0.00710 0.00802 0.00902 0.01042 0.01311 Eigenvalues --- 0.01427 0.01493 0.01631 0.01688 0.01826 Eigenvalues --- 0.02028 0.02243 0.02323 0.02682 0.02975 Eigenvalues --- 0.03155 0.03269 0.04038 0.04638 0.04721 Eigenvalues --- 0.05035 0.05614 0.05695 0.05715 0.05869 Eigenvalues --- 0.06630 0.07258 0.08576 0.08669 0.08901 Eigenvalues --- 0.10050 0.10156 0.10998 0.12977 0.19437 Eigenvalues --- 0.20831 0.21639 0.22714 0.23055 0.23586 Eigenvalues --- 0.24001 0.25046 0.25208 0.26280 0.26537 Eigenvalues --- 0.26745 0.27637 0.28424 0.29426 0.30388 Eigenvalues --- 0.31925 0.32456 0.33170 0.38871 0.42160 Eigenvalues --- 0.57350 0.58495 0.67494 Eigenvectors required to have negative eigenvalues: R12 D33 D13 D14 D19 1 -0.49894 -0.37853 0.31731 0.28047 -0.17204 D11 D12 D18 A50 R11 1 0.16720 0.16633 -0.16177 -0.15358 0.13663 RFO step: Lambda0=2.027443531D-04 Lambda=-5.02499635D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.03239081 RMS(Int)= 0.00087142 Iteration 2 RMS(Cart)= 0.00095955 RMS(Int)= 0.00029516 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00029516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07376 0.00000 0.00000 0.00002 0.00002 2.07378 R2 2.07368 0.00001 0.00000 0.00000 0.00000 2.07368 R3 2.75421 0.00062 0.00000 0.00050 0.00048 2.75469 R4 2.75525 0.00065 0.00000 0.00021 0.00022 2.75547 R5 2.53431 0.00399 0.00000 -0.00033 -0.00007 2.53423 R6 2.01421 0.00128 0.00000 -0.00013 -0.00006 2.01415 R7 2.65299 0.00022 0.00000 -0.00030 -0.00027 2.65272 R8 6.91494 0.00023 0.00000 0.06226 0.06227 6.97721 R9 2.01200 0.00145 0.00000 0.00064 0.00076 2.01276 R10 2.65592 0.00029 0.00000 -0.00018 -0.00020 2.65572 R11 5.68082 -0.00044 0.00000 0.06570 0.06481 5.74563 R12 4.99574 0.00006 0.00000 -0.18545 -0.18504 4.81070 R13 5.77343 0.00023 0.00000 0.04355 0.04392 5.81735 R14 6.95357 0.00009 0.00000 0.16912 0.16867 7.12224 R15 2.76744 -0.00085 0.00000 0.00023 0.00024 2.76769 R16 2.53674 -0.00091 0.00000 0.00035 0.00027 2.53701 R17 2.05645 -0.00009 0.00000 -0.00027 -0.00027 2.05618 R18 2.53647 -0.00097 0.00000 -0.00030 -0.00023 2.53624 R19 2.05721 -0.00012 0.00000 -0.00027 -0.00027 2.05694 R20 2.83517 -0.00024 0.00000 0.00108 0.00126 2.83643 R21 2.05621 -0.00011 0.00000 -0.00063 -0.00063 2.05558 R22 2.91740 -0.00171 0.00000 0.00001 -0.00016 2.91724 R23 2.09584 -0.00036 0.00000 -0.00026 -0.00034 2.09550 R24 2.10184 -0.00005 0.00000 0.00017 0.00017 2.10202 R25 2.83906 -0.00132 0.00000 -0.00117 -0.00070 2.83836 R26 2.10169 -0.00071 0.00000 -0.00198 -0.00109 2.10061 R27 2.09696 -0.00002 0.00000 -0.00084 -0.00084 2.09613 R28 2.05595 -0.00028 0.00000 -0.00046 -0.00046 2.05549 A1 2.03232 0.00000 0.00000 0.00005 0.00005 2.03238 A2 1.89301 -0.00019 0.00000 -0.00006 -0.00008 1.89293 A3 1.89229 -0.00019 0.00000 0.00006 0.00003 1.89233 A4 1.89244 -0.00015 0.00000 -0.00007 -0.00006 1.89238 A5 1.89213 -0.00015 0.00000 -0.00012 -0.00010 1.89202 A6 1.85377 0.00077 0.00000 0.00015 0.00017 1.85394 A7 2.37873 0.00007 0.00000 -0.00140 -0.00101 2.37772 A8 1.93207 -0.00040 0.00000 0.00097 0.00081 1.93288 A9 1.90402 -0.00026 0.00000 0.01177 0.01157 1.91559 A10 1.97233 0.00033 0.00000 0.00047 0.00023 1.97256 A11 2.10440 0.00066 0.00000 -0.01851 -0.01773 2.08666 A12 2.38881 -0.00085 0.00000 -0.00077 -0.00090 2.38791 A13 1.93021 -0.00036 0.00000 -0.00044 -0.00037 1.92984 A14 1.96415 0.00121 0.00000 0.00121 0.00126 1.96542 A15 2.41413 -0.00016 0.00000 0.03891 0.03832 2.45245 A16 0.76255 -0.00024 0.00000 0.00038 -0.00054 0.76201 A17 1.92856 -0.00012 0.00000 -0.00628 -0.00684 1.92172 A18 2.03703 -0.00010 0.00000 -0.03346 -0.03338 2.00364 A19 0.62113 -0.00010 0.00000 -0.01566 -0.01557 0.60556 A20 1.85440 -0.00003 0.00000 0.00000 -0.00002 1.85438 A21 1.85429 0.00002 0.00000 -0.00068 -0.00059 1.85370 A22 2.11040 0.00024 0.00000 -0.00043 -0.00064 2.10976 A23 2.04021 -0.00021 0.00000 0.00002 0.00012 2.04033 A24 2.13258 -0.00003 0.00000 0.00041 0.00052 2.13309 A25 2.11271 -0.00054 0.00000 -0.00150 -0.00148 2.11123 A26 2.03919 0.00013 0.00000 0.00045 0.00044 2.03962 A27 2.13128 0.00041 0.00000 0.00105 0.00104 2.13233 A28 1.43339 0.00038 0.00000 -0.00294 -0.00277 1.43063 A29 1.91629 0.00019 0.00000 0.03188 0.03155 1.94784 A30 1.40393 -0.00044 0.00000 -0.02499 -0.02470 1.37923 A31 2.14121 -0.00022 0.00000 -0.00321 -0.00340 2.13781 A32 2.13041 0.00021 0.00000 0.00189 0.00177 2.13218 A33 2.01109 0.00000 0.00000 0.00125 0.00156 2.01265 A34 2.00106 0.00071 0.00000 -0.00441 -0.00501 1.99605 A35 1.91040 -0.00001 0.00000 0.00325 0.00367 1.91407 A36 1.88461 -0.00016 0.00000 -0.00059 -0.00046 1.88415 A37 1.91411 -0.00042 0.00000 0.00051 0.00044 1.91455 A38 1.90646 -0.00036 0.00000 0.00010 0.00045 1.90690 A39 1.84013 0.00020 0.00000 0.00159 0.00140 1.84153 A40 2.00978 -0.00077 0.00000 -0.00630 -0.00672 2.00306 A41 1.91440 0.00042 0.00000 0.00239 0.00184 1.91623 A42 1.89804 0.00010 0.00000 0.00116 0.00145 1.89950 A43 1.88693 0.00022 0.00000 -0.00200 -0.00122 1.88570 A44 1.90683 0.00022 0.00000 0.00462 0.00457 1.91140 A45 1.84037 -0.00014 0.00000 0.00072 0.00069 1.84106 A46 1.21552 0.00015 0.00000 0.01577 0.01583 1.23136 A47 1.58192 0.00035 0.00000 -0.03764 -0.03811 1.54381 A48 1.92083 -0.00018 0.00000 0.02078 0.02090 1.94173 A49 1.46644 0.00032 0.00000 0.01616 0.01568 1.48212 A50 1.47753 0.00024 0.00000 -0.05243 -0.05220 1.42533 A51 1.75712 -0.00034 0.00000 0.03352 0.03353 1.79065 A52 2.13608 0.00052 0.00000 -0.00229 -0.00252 2.13356 A53 2.13399 -0.00016 0.00000 0.00141 0.00113 2.13512 A54 2.01290 -0.00036 0.00000 0.00084 0.00134 2.01424 A55 1.56094 0.00023 0.00000 -0.02626 -0.02635 1.53459 A56 1.95925 0.00009 0.00000 0.06104 0.06124 2.02049 D1 2.02365 0.00014 0.00000 -0.00011 -0.00009 2.02356 D2 -2.03759 -0.00009 0.00000 -0.00013 -0.00012 -2.03771 D3 -0.00721 0.00006 0.00000 -0.00023 -0.00018 -0.00739 D4 -2.02502 -0.00013 0.00000 0.00027 0.00027 -2.02475 D5 2.03692 0.00010 0.00000 0.00024 0.00024 2.03716 D6 0.00632 -0.00004 0.00000 0.00031 0.00028 0.00660 D7 0.00608 -0.00001 0.00000 -0.00508 -0.00433 0.00175 D8 -3.12988 0.00003 0.00000 -0.00465 -0.00387 -3.13374 D9 3.13437 -0.00002 0.00000 -0.00029 -0.00029 3.13408 D10 -0.00158 0.00003 0.00000 0.00014 0.00018 -0.00141 D11 0.77949 -0.00036 0.00000 0.01399 0.01327 0.79276 D12 -2.35646 -0.00031 0.00000 0.01442 0.01374 -2.34273 D13 0.27144 -0.00014 0.00000 0.03628 0.03648 0.30792 D14 -2.85664 -0.00013 0.00000 0.03141 0.03237 -2.82427 D15 -0.00310 0.00001 0.00000 -0.00028 -0.00029 -0.00338 D16 3.12851 0.00001 0.00000 0.00330 0.00274 3.13125 D17 2.24841 -0.00016 0.00000 0.00067 0.00095 2.24937 D18 0.92499 -0.00011 0.00000 -0.04552 -0.04566 0.87932 D19 -1.24897 -0.00049 0.00000 -0.05587 -0.05578 -1.30475 D20 2.98593 -0.00021 0.00000 -0.04528 -0.04510 2.94084 D21 -1.33890 0.00014 0.00000 -0.04199 -0.04232 -1.38122 D22 2.77033 -0.00025 0.00000 -0.05234 -0.05244 2.71789 D23 0.72204 0.00004 0.00000 -0.04174 -0.04175 0.68029 D24 -0.85527 0.00024 0.00000 0.03376 0.03413 -0.82114 D25 -0.18523 0.00009 0.00000 0.01520 0.01531 -0.16992 D26 2.28061 0.00018 0.00000 0.03332 0.03365 2.31426 D27 2.95065 0.00004 0.00000 0.01476 0.01484 2.96549 D28 0.00558 -0.00005 0.00000 0.00006 0.00001 0.00558 D29 -3.13184 -0.00001 0.00000 0.00039 0.00036 -3.13148 D30 2.43641 0.00021 0.00000 -0.00053 -0.00073 2.43569 D31 0.28238 -0.00022 0.00000 -0.00508 -0.00510 0.27728 D32 -1.72148 0.00010 0.00000 0.00322 0.00376 -1.71771 D33 1.07094 -0.00007 0.00000 -0.04703 -0.04799 1.02295 D34 -0.41690 0.00037 0.00000 -0.00137 -0.00158 -0.41848 D35 -0.60352 0.00026 0.00000 -0.05345 -0.05348 -0.65700 D36 1.52538 0.00017 0.00000 -0.05589 -0.05588 1.46950 D37 -2.77687 0.00003 0.00000 -0.06340 -0.06355 -2.84042 D38 -2.48135 0.00026 0.00000 -0.00519 -0.00528 -2.48663 D39 -0.35244 0.00017 0.00000 -0.00763 -0.00769 -0.36013 D40 1.62848 0.00003 0.00000 -0.01515 -0.01535 1.61313 D41 -1.08628 -0.00009 0.00000 -0.02251 -0.02256 -1.10885 D42 0.45492 -0.00022 0.00000 0.00491 0.00489 0.45982 D43 -0.11252 -0.00007 0.00000 -0.01979 -0.01993 -0.13245 D44 3.02795 0.00015 0.00000 -0.01951 -0.01971 3.00825 D45 3.02866 -0.00025 0.00000 -0.02096 -0.02091 3.00775 D46 -0.11405 -0.00003 0.00000 -0.02068 -0.02070 -0.13474 D47 -1.36886 -0.00032 0.00000 0.03332 0.03375 -1.33511 D48 -1.41375 -0.00042 0.00000 0.04929 0.04933 -1.36442 D49 -0.02122 -0.00004 0.00000 -0.00264 -0.00257 -0.02379 D50 -3.13931 -0.00022 0.00000 -0.00041 -0.00017 -3.13947 D51 1.77316 -0.00013 0.00000 0.03455 0.03480 1.80795 D52 1.72828 -0.00023 0.00000 0.05052 0.05037 1.77865 D53 3.12080 0.00015 0.00000 -0.00141 -0.00153 3.11927 D54 0.00272 -0.00003 0.00000 0.00082 0.00087 0.00359 D55 1.87543 0.00055 0.00000 0.03432 0.03395 1.90938 D56 -0.01844 0.00010 0.00000 -0.00155 -0.00157 -0.02001 D57 -3.12542 0.00020 0.00000 0.00103 0.00103 -3.12439 D58 -1.26499 0.00032 0.00000 0.03402 0.03372 -1.23127 D59 3.12433 -0.00013 0.00000 -0.00184 -0.00180 3.12253 D60 0.01735 -0.00003 0.00000 0.00074 0.00080 0.01815 D61 -1.37402 -0.00038 0.00000 0.02442 0.02474 -1.34928 D62 0.78506 -0.00043 0.00000 0.02443 0.02454 0.80960 D63 2.77980 -0.00028 0.00000 0.02767 0.02784 2.80764 D64 0.25476 0.00013 0.00000 0.04062 0.04083 0.29559 D65 2.41385 0.00009 0.00000 0.04063 0.04063 2.45447 D66 -1.87461 0.00023 0.00000 0.04387 0.04393 -1.83068 D67 -2.91926 0.00004 0.00000 0.03822 0.03841 -2.88085 D68 -0.76017 0.00000 0.00000 0.03823 0.03821 -0.72197 D69 1.23456 0.00014 0.00000 0.04147 0.04151 1.27607 D70 -0.35676 -0.00012 0.00000 -0.05779 -0.05802 -0.41478 D71 1.77591 -0.00005 0.00000 -0.06309 -0.06301 1.71290 D72 -2.50286 0.00006 0.00000 -0.06029 -0.06038 -2.56324 D73 -2.51386 -0.00029 0.00000 -0.05926 -0.05954 -2.57341 D74 -0.38119 -0.00022 0.00000 -0.06455 -0.06453 -0.44572 D75 1.62323 -0.00011 0.00000 -0.06176 -0.06190 1.56132 D76 1.76068 -0.00010 0.00000 -0.06151 -0.06171 1.69897 D77 -2.38983 -0.00003 0.00000 -0.06680 -0.06670 -2.45653 D78 -0.38541 0.00008 0.00000 -0.06401 -0.06407 -0.44949 D79 -0.58506 0.00031 0.00000 0.00235 0.00247 -0.58259 D80 1.62435 0.00091 0.00000 -0.00061 -0.00101 1.62333 D81 -2.60829 0.00040 0.00000 0.00063 0.00050 -2.60779 D82 1.41256 0.00036 0.00000 0.03546 0.03523 1.44779 D83 1.64516 0.00051 0.00000 0.02682 0.02645 1.67161 D84 0.25863 0.00008 0.00000 0.04163 0.04174 0.30037 D85 -2.90495 0.00025 0.00000 0.03956 0.03949 -2.86546 D86 -0.73481 0.00017 0.00000 0.03827 0.03842 -0.69640 D87 -0.50221 0.00032 0.00000 0.02962 0.02963 -0.47258 D88 -1.88874 -0.00011 0.00000 0.04443 0.04492 -1.84382 D89 1.23086 0.00007 0.00000 0.04236 0.04267 1.27354 D90 -2.72922 0.00011 0.00000 0.03609 0.03588 -2.69333 D91 -2.49662 0.00026 0.00000 0.02744 0.02710 -2.46952 D92 2.40004 -0.00017 0.00000 0.04225 0.04239 2.44243 D93 -0.76354 0.00001 0.00000 0.04018 0.04014 -0.72340 D94 -1.57464 0.00008 0.00000 0.01847 0.01849 -1.55615 D95 0.62966 -0.00045 0.00000 0.01080 0.01046 0.64012 D96 2.66758 -0.00016 0.00000 0.01555 0.01550 2.68308 Item Value Threshold Converged? Maximum Force 0.003986 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.138485 0.001800 NO RMS Displacement 0.032617 0.001200 NO Predicted change in Energy=-1.040096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.532908 0.068522 -0.079349 2 6 0 1.410013 0.502332 -0.817292 3 6 0 1.555222 -0.830783 -0.804840 4 1 0 3.759103 0.103505 0.993915 5 1 0 0.633377 1.189739 -1.062905 6 1 0 0.954323 -1.679659 -1.034585 7 1 0 4.387473 0.156894 -0.762039 8 8 0 2.842572 -1.183207 -0.364932 9 8 0 2.586642 1.134728 -0.385834 10 6 0 -1.158335 0.583692 1.534450 11 6 0 -1.098736 -0.851951 1.250862 12 6 0 -1.824326 -1.390514 0.258514 13 6 0 -2.749994 -0.575753 -0.597187 14 6 0 -2.502807 0.946678 -0.532115 15 6 0 -1.819529 1.420307 0.718802 16 1 0 -0.646293 0.930354 2.429754 17 1 0 -0.442128 -1.450621 1.879560 18 1 0 -1.806996 -2.456172 0.040995 19 1 0 -2.685754 -0.920169 -1.649273 20 1 0 -1.888523 1.265779 -1.401868 21 1 0 -1.877308 2.490307 0.905593 22 1 0 -3.472995 1.472154 -0.646050 23 1 0 -3.792891 -0.792131 -0.276489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288981 0.000000 3 C 2.290487 1.341058 0.000000 4 H 1.097398 2.992951 2.994246 0.000000 5 H 3.260643 1.065842 2.235824 3.896226 0.000000 6 H 3.258484 2.239633 1.065107 3.893749 2.887431 7 H 1.097342 2.997941 2.999831 1.865764 3.905193 8 O 1.457720 2.257852 1.405344 2.083776 3.316411 9 O 1.458131 1.403758 2.258900 2.083696 2.068018 10 C 4.987735 3.483350 3.851806 4.970307 3.213064 11 C 4.906001 3.522096 3.357059 4.957571 3.538676 12 C 5.562634 3.898869 3.586832 5.826456 3.800547 13 C 6.337042 4.303065 4.317759 6.735083 3.844613 14 C 6.116045 3.948282 4.438619 6.500094 3.190057 15 C 5.577898 3.692182 4.333340 5.738535 3.040459 16 H 4.950158 3.867157 4.290788 4.706678 3.728739 17 H 4.684658 3.810179 3.402882 4.566182 4.097110 18 H 5.907887 4.454049 3.829077 6.200118 4.524011 19 H 6.489524 4.414862 4.325150 7.040634 3.976451 20 H 5.707398 3.435828 4.075707 6.243903 2.545713 21 H 6.008792 4.210327 5.073212 6.121580 3.445286 22 H 7.167567 4.981330 5.532784 7.540950 4.137127 23 H 7.378815 5.388720 5.374286 7.710298 4.913054 6 7 8 9 10 6 H 0.000000 7 H 3.903041 0.000000 8 O 2.064071 2.083335 0.000000 9 O 3.317548 2.083430 2.332115 0.000000 10 C 4.023186 6.017642 4.768316 4.244524 0.000000 11 C 3.181732 5.930263 4.272520 4.495295 1.464597 12 C 3.078408 6.482473 4.712919 5.123346 2.443164 13 C 3.889973 7.176865 5.630252 5.608039 2.901993 14 C 4.370568 6.939206 5.756512 5.095022 2.491998 15 C 4.514245 6.505074 5.448665 4.551497 1.342529 16 H 4.623395 6.010373 4.944652 4.291989 1.088085 17 H 3.239564 5.734736 3.987293 4.581429 2.184144 18 H 3.063450 6.770851 4.837737 5.690413 3.448469 19 H 3.768928 7.209562 5.681646 5.798020 3.838059 20 H 4.110021 6.405243 5.427340 4.590926 3.101674 21 H 5.401022 6.890086 6.114425 4.840684 2.132502 22 H 5.448489 7.970592 6.856848 6.074601 3.301757 23 H 4.888604 8.249531 6.647566 6.665072 3.480413 11 12 13 14 15 11 C 0.000000 12 C 1.342121 0.000000 13 C 2.493637 1.500973 0.000000 14 C 2.895770 2.558886 1.543739 0.000000 15 C 2.442495 2.848263 2.565511 1.501994 0.000000 16 H 2.184284 3.389465 3.981995 3.495651 2.131640 17 H 1.088486 2.131168 3.496558 3.976131 3.389221 18 H 2.130478 1.087768 2.198294 3.520226 3.935310 19 H 3.306669 2.145444 1.108889 2.183261 3.440342 20 H 3.485042 3.133190 2.186523 1.111594 2.127412 21 H 3.449068 3.934754 3.524294 2.200237 1.087717 22 H 3.825813 3.425086 2.172335 1.109222 2.144636 23 H 3.097556 2.125920 1.112340 2.180164 3.127242 16 17 18 19 20 16 H 0.000000 17 H 2.452231 0.000000 18 H 4.303713 2.500863 0.000000 19 H 4.921615 4.215199 2.447146 0.000000 20 H 4.041901 4.498739 3.992670 2.339905 0.000000 21 H 2.504380 4.305725 5.021964 4.337311 2.612272 22 H 4.212406 4.909937 4.321959 2.710981 1.767599 23 H 4.493526 4.038536 2.610288 1.768243 3.021272 21 22 23 21 H 0.000000 22 H 2.447539 0.000000 23 H 3.980097 2.316440 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.412267 0.216760 0.264106 2 6 0 1.363546 0.484138 -0.721126 3 6 0 1.549301 -0.833667 -0.555829 4 1 0 3.525860 0.368675 1.344986 5 1 0 0.594623 1.109960 -1.112435 6 1 0 1.002638 -1.725975 -0.754317 7 1 0 4.329128 0.272379 -0.336252 8 8 0 2.795311 -1.085394 0.043409 9 8 0 2.468824 1.205849 -0.243600 10 6 0 -1.433923 0.691935 1.343992 11 6 0 -1.299610 -0.761081 1.218511 12 6 0 -1.901893 -1.426627 0.220716 13 6 0 -2.760433 -0.741659 -0.802342 14 6 0 -2.570085 0.788724 -0.871821 15 6 0 -2.034334 1.413841 0.384438 16 1 0 -1.027848 1.147949 2.244594 17 1 0 -0.692184 -1.265385 1.967852 18 1 0 -1.828228 -2.507023 0.117972 19 1 0 -2.577545 -1.186748 -1.801382 20 1 0 -1.880295 1.044780 -1.705046 21 1 0 -2.145198 2.493762 0.452323 22 1 0 -3.539771 1.258576 -1.135105 23 1 0 -3.823278 -0.968778 -0.565534 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0618517 0.5660718 0.5287508 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 348.3865203255 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004508 0.002299 -0.000929 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.580828483978E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9984 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 0.000155068 -0.000043953 0.000009410 2 6 -0.000195234 0.003808733 -0.000087662 3 6 0.002045788 -0.003966657 0.000493168 4 1 0.000003884 -0.000003931 -0.000007442 5 1 -0.001259300 0.001449273 0.000241638 6 1 -0.001304747 -0.001207038 -0.000261312 7 1 0.000003335 -0.000008698 0.000000872 8 8 0.000475045 -0.000219185 0.000108662 9 8 0.000279351 0.000224923 -0.000140915 10 6 -0.000594178 0.000188429 -0.000700586 11 6 -0.000253003 0.000298443 -0.000113279 12 6 -0.000024780 0.000790051 0.000306502 13 6 0.000637223 0.000794597 0.000702691 14 6 -0.000336749 -0.000189736 -0.000676239 15 6 0.000252767 -0.002339110 -0.000264266 16 1 -0.000001720 -0.000081626 -0.000044809 17 1 -0.000007326 0.000160114 0.000002943 18 1 0.000134995 0.000111269 -0.000108053 19 1 -0.000038157 0.000924978 0.000249000 20 1 -0.000166944 -0.000577018 0.000153243 21 1 -0.000006394 -0.000223113 0.000011221 22 1 0.000060795 0.000110271 -0.000097965 23 1 0.000140281 -0.000001016 0.000223180 ------------------------------------------------------------------- Cartesian Forces: Max 0.003966657 RMS 0.000877905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004038981 RMS 0.000461021 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00297 0.00006 0.00016 0.00520 0.00572 Eigenvalues --- 0.00710 0.00780 0.00888 0.01037 0.01307 Eigenvalues --- 0.01424 0.01490 0.01636 0.01689 0.01857 Eigenvalues --- 0.02030 0.02241 0.02323 0.02680 0.02972 Eigenvalues --- 0.03166 0.03265 0.04031 0.04633 0.04735 Eigenvalues --- 0.05025 0.05618 0.05694 0.05704 0.05877 Eigenvalues --- 0.06651 0.07257 0.08576 0.08607 0.08902 Eigenvalues --- 0.10051 0.10157 0.10978 0.12992 0.19458 Eigenvalues --- 0.20809 0.21517 0.22643 0.22999 0.23595 Eigenvalues --- 0.23999 0.25047 0.25211 0.26276 0.26525 Eigenvalues --- 0.26736 0.27637 0.28422 0.29364 0.30338 Eigenvalues --- 0.31889 0.32440 0.33122 0.38878 0.42136 Eigenvalues --- 0.57413 0.58468 0.67475 Eigenvectors required to have negative eigenvalues: D33 D13 R12 D14 R14 1 -0.39853 0.28923 -0.28244 0.27580 -0.20005 D19 D11 D12 D18 D20 1 -0.17352 0.16814 0.16230 -0.15013 -0.14045 RFO step: Lambda0=2.392976654D-07 Lambda=-2.72948061D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.869 Iteration 1 RMS(Cart)= 0.03072669 RMS(Int)= 0.00262195 Iteration 2 RMS(Cart)= 0.00237851 RMS(Int)= 0.00028998 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00028997 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07378 -0.00001 0.00000 -0.00004 -0.00004 2.07374 R2 2.07368 0.00000 0.00000 -0.00005 -0.00005 2.07362 R3 2.75469 0.00053 0.00000 0.00120 0.00119 2.75588 R4 2.75547 0.00066 0.00000 0.00086 0.00088 2.75634 R5 2.53423 0.00404 0.00000 0.01046 0.01083 2.54506 R6 2.01415 0.00131 0.00000 0.00815 0.00843 2.02258 R7 2.65272 0.00016 0.00000 -0.00086 -0.00084 2.65188 R8 6.97721 0.00016 0.00000 0.09630 0.09625 7.07346 R9 2.01276 0.00126 0.00000 0.00828 0.00847 2.02123 R10 2.65572 0.00031 0.00000 -0.00204 -0.00206 2.65366 R11 5.74563 -0.00041 0.00000 0.06745 0.06669 5.81232 R12 4.81070 0.00004 0.00000 0.01256 0.01322 4.82392 R13 5.81735 0.00021 0.00000 0.06107 0.06173 5.87908 R14 7.12224 0.00014 0.00000 0.24028 0.23952 7.36176 R15 2.76769 -0.00071 0.00000 -0.00313 -0.00322 2.76447 R16 2.53701 -0.00094 0.00000 -0.00293 -0.00301 2.53400 R17 2.05618 -0.00006 0.00000 -0.00011 -0.00011 2.05608 R18 2.53624 -0.00064 0.00000 -0.00128 -0.00132 2.53492 R19 2.05694 -0.00009 0.00000 -0.00081 -0.00081 2.05613 R20 2.83643 -0.00039 0.00000 -0.00026 0.00017 2.83660 R21 2.05558 -0.00009 0.00000 -0.00024 -0.00024 2.05534 R22 2.91724 -0.00176 0.00000 -0.00613 -0.00628 2.91097 R23 2.09550 -0.00047 0.00000 -0.00149 -0.00159 2.09391 R24 2.10202 -0.00007 0.00000 0.00021 0.00021 2.10223 R25 2.83836 -0.00082 0.00000 -0.00558 -0.00543 2.83292 R26 2.10061 -0.00043 0.00000 -0.00311 -0.00264 2.09796 R27 2.09613 0.00001 0.00000 -0.00023 -0.00023 2.09590 R28 2.05549 -0.00022 0.00000 0.00050 0.00050 2.05599 A1 2.03238 0.00001 0.00000 0.00028 0.00028 2.03265 A2 1.89293 -0.00019 0.00000 -0.00061 -0.00064 1.89229 A3 1.89233 -0.00020 0.00000 -0.00002 -0.00004 1.89229 A4 1.89238 -0.00016 0.00000 -0.00050 -0.00049 1.89189 A5 1.89202 -0.00014 0.00000 -0.00071 -0.00071 1.89131 A6 1.85394 0.00077 0.00000 0.00173 0.00177 1.85572 A7 2.37772 0.00011 0.00000 -0.00103 -0.00078 2.37694 A8 1.93288 -0.00049 0.00000 -0.00257 -0.00272 1.93016 A9 1.91559 -0.00024 0.00000 0.01402 0.01382 1.92941 A10 1.97256 0.00038 0.00000 0.00358 0.00347 1.97603 A11 2.08666 0.00067 0.00000 -0.00696 -0.00640 2.08026 A12 2.38791 -0.00083 0.00000 -0.01081 -0.01086 2.37705 A13 1.92984 -0.00031 0.00000 0.00059 0.00061 1.93046 A14 1.96542 0.00114 0.00000 0.01023 0.01025 1.97567 A15 2.45245 -0.00024 0.00000 0.05854 0.05790 2.51035 A16 0.76201 -0.00011 0.00000 -0.00994 -0.00975 0.75227 A17 1.92172 -0.00008 0.00000 -0.00215 -0.00285 1.91887 A18 2.00364 -0.00008 0.00000 -0.03438 -0.03397 1.96967 A19 0.60556 -0.00014 0.00000 -0.02266 -0.02257 0.58298 A20 1.85438 -0.00005 0.00000 -0.00058 -0.00058 1.85380 A21 1.85370 0.00008 0.00000 0.00082 0.00090 1.85460 A22 2.10976 0.00018 0.00000 -0.00212 -0.00213 2.10763 A23 2.04033 -0.00016 0.00000 0.00044 0.00045 2.04078 A24 2.13309 -0.00002 0.00000 0.00168 0.00169 2.13478 A25 2.11123 -0.00048 0.00000 -0.00544 -0.00530 2.10593 A26 2.03962 0.00011 0.00000 0.00125 0.00118 2.04080 A27 2.13233 0.00038 0.00000 0.00419 0.00412 2.13645 A28 1.43063 0.00031 0.00000 -0.02305 -0.02283 1.40779 A29 1.94784 0.00025 0.00000 0.05711 0.05684 2.00468 A30 1.37923 -0.00043 0.00000 -0.03076 -0.03047 1.34876 A31 2.13781 -0.00021 0.00000 -0.00006 -0.00012 2.13769 A32 2.13218 0.00018 0.00000 -0.00100 -0.00164 2.13054 A33 2.01265 0.00003 0.00000 0.00107 0.00177 2.01442 A34 1.99605 0.00072 0.00000 0.00216 0.00168 1.99773 A35 1.91407 -0.00004 0.00000 0.00548 0.00602 1.92008 A36 1.88415 -0.00017 0.00000 -0.00306 -0.00303 1.88113 A37 1.91455 -0.00042 0.00000 -0.01155 -0.01184 1.90271 A38 1.90690 -0.00034 0.00000 0.00296 0.00335 1.91026 A39 1.84153 0.00021 0.00000 0.00439 0.00424 1.84577 A40 2.00306 -0.00070 0.00000 -0.01179 -0.01147 1.99159 A41 1.91623 0.00037 0.00000 0.00304 0.00247 1.91871 A42 1.89950 0.00009 0.00000 0.00460 0.00466 1.90415 A43 1.88570 0.00021 0.00000 0.00002 0.00008 1.88579 A44 1.91140 0.00021 0.00000 0.00522 0.00504 1.91644 A45 1.84106 -0.00014 0.00000 -0.00020 0.00009 1.84115 A46 1.23136 0.00014 0.00000 -0.01231 -0.01222 1.21914 A47 1.54381 0.00026 0.00000 -0.00060 -0.00103 1.54278 A48 1.94173 -0.00015 0.00000 0.01547 0.01568 1.95741 A49 1.48212 0.00033 0.00000 -0.01602 -0.01626 1.46586 A50 1.42533 0.00015 0.00000 -0.01236 -0.01216 1.41317 A51 1.79065 -0.00030 0.00000 0.03053 0.03064 1.82129 A52 2.13356 0.00045 0.00000 0.00854 0.00830 2.14186 A53 2.13512 -0.00018 0.00000 -0.00520 -0.00504 2.13007 A54 2.01424 -0.00026 0.00000 -0.00337 -0.00329 2.01095 A55 1.53459 0.00022 0.00000 -0.02658 -0.02704 1.50755 A56 2.02049 0.00002 0.00000 0.00992 0.00929 2.02978 D1 2.02356 0.00014 0.00000 -0.00047 -0.00047 2.02310 D2 -2.03771 -0.00010 0.00000 -0.00087 -0.00088 -2.03859 D3 -0.00739 0.00006 0.00000 -0.00105 -0.00102 -0.00841 D4 -2.02475 -0.00012 0.00000 0.00188 0.00185 -2.02290 D5 2.03716 0.00010 0.00000 0.00202 0.00201 2.03917 D6 0.00660 -0.00004 0.00000 0.00206 0.00201 0.00861 D7 0.00175 -0.00003 0.00000 0.00511 0.00551 0.00726 D8 -3.13374 0.00000 0.00000 0.00435 0.00481 -3.12893 D9 3.13408 0.00001 0.00000 0.00255 0.00245 3.13653 D10 -0.00141 0.00004 0.00000 0.00179 0.00174 0.00034 D11 0.79276 -0.00027 0.00000 0.00208 0.00150 0.79426 D12 -2.34273 -0.00024 0.00000 0.00132 0.00080 -2.34193 D13 0.30792 -0.00017 0.00000 0.02027 0.02018 0.32810 D14 -2.82427 -0.00020 0.00000 0.02289 0.02333 -2.80094 D15 -0.00338 0.00001 0.00000 -0.00240 -0.00233 -0.00571 D16 3.13125 0.00003 0.00000 -0.00434 -0.00466 3.12660 D17 2.24937 -0.00023 0.00000 0.00923 0.00935 2.25871 D18 0.87932 -0.00012 0.00000 -0.04074 -0.04079 0.83853 D19 -1.30475 -0.00046 0.00000 -0.05385 -0.05396 -1.35871 D20 2.94084 -0.00025 0.00000 -0.05250 -0.05258 2.88826 D21 -1.38122 0.00024 0.00000 -0.04490 -0.04501 -1.42624 D22 2.71789 -0.00010 0.00000 -0.05800 -0.05818 2.65971 D23 0.68029 0.00010 0.00000 -0.05665 -0.05680 0.62349 D24 -0.82114 0.00023 0.00000 0.04750 0.04776 -0.77338 D25 -0.16992 0.00006 0.00000 0.02200 0.02181 -0.14811 D26 2.31426 0.00020 0.00000 0.04824 0.04845 2.36272 D27 2.96549 0.00002 0.00000 0.02275 0.02250 2.98798 D28 0.00558 -0.00006 0.00000 -0.00041 -0.00040 0.00519 D29 -3.13148 -0.00004 0.00000 -0.00090 -0.00086 -3.13234 D30 2.43569 0.00016 0.00000 0.02344 0.02370 2.45938 D31 0.27728 -0.00020 0.00000 0.00834 0.00835 0.28563 D32 -1.71771 0.00003 0.00000 0.01583 0.01595 -1.70176 D33 1.02295 -0.00002 0.00000 -0.06376 -0.06481 0.95814 D34 -0.41848 0.00034 0.00000 -0.01413 -0.01401 -0.43250 D35 -0.65700 0.00021 0.00000 -0.05294 -0.05280 -0.70980 D36 1.46950 0.00012 0.00000 -0.05717 -0.05743 1.41207 D37 -2.84042 -0.00001 0.00000 -0.06912 -0.06972 -2.91014 D38 -2.48663 0.00024 0.00000 0.00437 0.00441 -2.48222 D39 -0.36013 0.00015 0.00000 0.00014 -0.00022 -0.36035 D40 1.61313 0.00002 0.00000 -0.01182 -0.01251 1.60062 D41 -1.10885 -0.00011 0.00000 -0.04584 -0.04595 -1.15479 D42 0.45982 -0.00021 0.00000 -0.01060 -0.01058 0.44923 D43 -0.13245 -0.00001 0.00000 -0.00579 -0.00577 -0.13821 D44 3.00825 0.00019 0.00000 -0.00703 -0.00714 3.00111 D45 3.00775 -0.00019 0.00000 -0.00440 -0.00415 3.00360 D46 -0.13474 0.00001 0.00000 -0.00563 -0.00552 -0.14026 D47 -1.33511 -0.00027 0.00000 0.01457 0.01523 -1.31988 D48 -1.36442 -0.00036 0.00000 0.02772 0.02804 -1.33638 D49 -0.02379 -0.00007 0.00000 0.00005 0.00008 -0.02371 D50 -3.13947 -0.00021 0.00000 0.00184 0.00215 -3.13733 D51 1.80795 -0.00009 0.00000 0.01310 0.01353 1.82148 D52 1.77865 -0.00018 0.00000 0.02626 0.02633 1.80498 D53 3.11927 0.00011 0.00000 -0.00141 -0.00163 3.11764 D54 0.00359 -0.00003 0.00000 0.00037 0.00044 0.00403 D55 1.90938 0.00057 0.00000 0.04796 0.04770 1.95708 D56 -0.02001 0.00010 0.00000 -0.00548 -0.00561 -0.02562 D57 -3.12439 0.00019 0.00000 -0.00602 -0.00607 -3.13047 D58 -1.23127 0.00036 0.00000 0.04926 0.04915 -1.18212 D59 3.12253 -0.00011 0.00000 -0.00418 -0.00416 3.11837 D60 0.01815 -0.00002 0.00000 -0.00471 -0.00462 0.01353 D61 -1.34928 -0.00034 0.00000 0.01283 0.01304 -1.33624 D62 0.80960 -0.00039 0.00000 0.00346 0.00335 0.81295 D63 2.80764 -0.00026 0.00000 0.00984 0.00984 2.81748 D64 0.29559 0.00012 0.00000 0.02177 0.02199 0.31758 D65 2.45447 0.00007 0.00000 0.01240 0.01230 2.46677 D66 -1.83068 0.00020 0.00000 0.01878 0.01880 -1.81188 D67 -2.88085 0.00004 0.00000 0.02223 0.02236 -2.85849 D68 -0.72197 -0.00001 0.00000 0.01287 0.01267 -0.70930 D69 1.27607 0.00012 0.00000 0.01925 0.01917 1.29524 D70 -0.41478 -0.00009 0.00000 -0.02296 -0.02309 -0.43787 D71 1.71290 -0.00002 0.00000 -0.02898 -0.02920 1.68371 D72 -2.56324 0.00006 0.00000 -0.02500 -0.02513 -2.58837 D73 -2.57341 -0.00024 0.00000 -0.02274 -0.02299 -2.59640 D74 -0.44572 -0.00017 0.00000 -0.02876 -0.02910 -0.47482 D75 1.56132 -0.00009 0.00000 -0.02478 -0.02503 1.53629 D76 1.69897 -0.00007 0.00000 -0.02325 -0.02336 1.67561 D77 -2.45653 0.00000 0.00000 -0.02927 -0.02947 -2.48600 D78 -0.44949 0.00008 0.00000 -0.02529 -0.02540 -0.47489 D79 -0.58259 0.00031 0.00000 0.02740 0.02712 -0.55547 D80 1.62333 0.00090 0.00000 0.02587 0.02512 1.64845 D81 -2.60779 0.00041 0.00000 0.02598 0.02544 -2.58235 D82 1.44779 0.00028 0.00000 -0.00388 -0.00406 1.44373 D83 1.67161 0.00044 0.00000 -0.01586 -0.01626 1.65534 D84 0.30037 0.00007 0.00000 0.01428 0.01438 0.31475 D85 -2.86546 0.00020 0.00000 0.01257 0.01241 -2.85305 D86 -0.69640 0.00011 0.00000 0.00024 0.00048 -0.69592 D87 -0.47258 0.00027 0.00000 -0.01174 -0.01173 -0.48431 D88 -1.84382 -0.00010 0.00000 0.01840 0.01892 -1.82490 D89 1.27354 0.00003 0.00000 0.01669 0.01694 1.29048 D90 -2.69333 0.00005 0.00000 -0.00224 -0.00230 -2.69563 D91 -2.46952 0.00022 0.00000 -0.01423 -0.01450 -2.48402 D92 2.44243 -0.00015 0.00000 0.01591 0.01615 2.45858 D93 -0.72340 -0.00003 0.00000 0.01420 0.01417 -0.70923 D94 -1.55615 0.00005 0.00000 0.03885 0.03874 -1.51741 D95 0.64012 -0.00043 0.00000 0.02612 0.02608 0.66620 D96 2.68308 -0.00016 0.00000 0.03206 0.03199 2.71507 Item Value Threshold Converged? Maximum Force 0.004039 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.124145 0.001800 NO RMS Displacement 0.032282 0.001200 NO Predicted change in Energy=-1.564680D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.564379 0.090445 -0.090531 2 6 0 1.425942 0.459831 -0.821084 3 6 0 1.601901 -0.874392 -0.768905 4 1 0 3.798336 0.163455 0.979129 5 1 0 0.627058 1.124044 -1.078289 6 1 0 1.007003 -1.739951 -0.971209 7 1 0 4.411198 0.175388 -0.783192 8 8 0 2.899391 -1.185036 -0.330781 9 8 0 2.593834 1.127627 -0.421884 10 6 0 -1.178441 0.575491 1.535819 11 6 0 -1.109106 -0.854162 1.233591 12 6 0 -1.837226 -1.378670 0.236524 13 6 0 -2.776200 -0.554714 -0.595710 14 6 0 -2.524253 0.963424 -0.527407 15 6 0 -1.844047 1.415331 0.729754 16 1 0 -0.668643 0.914249 2.435351 17 1 0 -0.444707 -1.456435 1.849801 18 1 0 -1.811049 -2.439638 -0.001424 19 1 0 -2.731006 -0.880979 -1.653672 20 1 0 -1.901652 1.282933 -1.389274 21 1 0 -1.905736 2.482513 0.932296 22 1 0 -3.489341 1.497129 -0.645164 23 1 0 -3.812616 -0.773854 -0.256051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289775 0.000000 3 C 2.289634 1.346788 0.000000 4 H 1.097378 2.992801 2.992838 0.000000 5 H 3.266780 1.070303 2.244947 3.900347 0.000000 6 H 3.265902 2.244346 1.069590 3.901066 2.891072 7 H 1.097313 2.999017 2.999066 1.865882 3.912384 8 O 1.458348 2.262088 1.404256 2.083841 3.324774 9 O 1.458595 1.403312 2.261070 2.084056 2.073425 10 C 5.037324 3.514424 3.891557 5.024738 3.224019 11 C 4.948439 3.517774 3.370453 5.018295 3.503192 12 C 5.607370 3.891900 3.618394 5.889751 3.750334 13 C 6.393307 4.328751 4.393171 6.798559 3.825346 14 C 6.166393 3.992980 4.523387 6.548644 3.203128 15 C 5.628434 3.743114 4.400383 5.784969 3.075748 16 H 4.997720 3.898479 4.315305 4.757959 3.750802 17 H 4.714923 3.782198 3.374166 4.624449 4.047377 18 H 5.941758 4.422315 3.832394 6.261212 4.450150 19 H 6.558883 4.446480 4.422322 7.117217 3.953198 20 H 5.743367 3.474654 4.160985 6.273152 2.552711 21 H 6.057254 4.273834 5.144552 6.157651 3.507554 22 H 7.213970 5.026623 5.617844 7.584673 4.155904 23 H 7.429298 5.411444 5.439680 7.767291 4.897836 6 7 8 9 10 6 H 0.000000 7 H 3.910553 0.000000 8 O 2.073455 2.083504 0.000000 9 O 3.323070 2.083294 2.334539 0.000000 10 C 4.052484 6.064814 4.817922 4.285734 0.000000 11 C 3.181773 5.966669 4.315645 4.514405 1.462894 12 C 3.111074 6.519028 4.774398 5.133159 2.437398 13 C 3.982261 7.226817 5.716627 5.630076 2.893719 14 C 4.469336 6.984763 5.836991 5.121808 2.493713 15 C 4.580128 6.553973 5.512427 4.593891 1.340934 16 H 4.632193 6.058854 4.978890 4.342013 1.088029 17 H 3.185269 5.759801 4.001448 4.590279 2.183042 18 H 3.061284 6.794548 4.885770 5.683763 3.443010 19 H 3.895676 7.272188 5.791706 5.822862 3.834660 20 H 4.215789 6.437863 5.501027 4.601018 3.095106 21 H 5.471434 6.940417 6.175397 4.890363 2.128364 22 H 5.549965 8.011528 6.936048 6.098476 3.308529 23 H 4.967245 8.295183 6.725006 6.684739 3.459828 11 12 13 14 15 11 C 0.000000 12 C 1.341420 0.000000 13 C 2.493032 1.501062 0.000000 14 C 2.899547 2.557538 1.540417 0.000000 15 C 2.438153 2.837211 2.550851 1.499119 0.000000 16 H 2.183006 3.384952 3.973283 3.496233 2.131131 17 H 1.088059 2.132561 3.497067 3.978862 3.385217 18 H 2.128784 1.087639 2.199461 3.516554 3.923838 19 H 3.311731 2.149274 1.108050 2.170954 3.426435 20 H 3.474870 3.119535 2.184382 1.110195 2.123942 21 H 3.443661 3.923968 3.509596 2.195662 1.087983 22 H 3.837162 3.431775 2.172805 1.109100 2.145713 23 H 3.087790 2.123817 1.112452 2.179827 3.104772 16 17 18 19 20 16 H 0.000000 17 H 2.452174 0.000000 18 H 4.300177 2.502122 0.000000 19 H 4.918973 4.222870 2.450645 0.000000 20 H 4.035344 4.485357 3.973899 2.332434 0.000000 21 H 2.499805 4.300201 5.010826 4.322196 2.613178 22 H 4.217305 4.921197 4.327725 2.692130 1.766448 23 H 4.469665 4.030303 2.616476 1.770510 3.027598 21 22 23 21 H 0.000000 22 H 2.442778 0.000000 23 H 3.956297 2.326645 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.438962 0.254794 0.251012 2 6 0 1.373659 0.459371 -0.716326 3 6 0 1.592546 -0.855499 -0.523858 4 1 0 3.560153 0.432806 1.327053 5 1 0 0.581072 1.060783 -1.110861 6 1 0 1.053651 -1.762001 -0.702377 7 1 0 4.348068 0.317002 -0.360341 8 8 0 2.849378 -1.066168 0.065994 9 8 0 2.469483 1.212863 -0.268328 10 6 0 -1.459234 0.663120 1.353549 11 6 0 -1.306808 -0.782953 1.193244 12 6 0 -1.909973 -1.426522 0.182591 13 6 0 -2.789293 -0.723465 -0.810230 14 6 0 -2.601816 0.804740 -0.858476 15 6 0 -2.070034 1.396871 0.411936 16 1 0 -1.056340 1.103196 2.263394 17 1 0 -0.686685 -1.297167 1.924617 18 1 0 -1.820596 -2.502047 0.047618 19 1 0 -2.624808 -1.139596 -1.823914 20 1 0 -1.907080 1.075067 -1.681153 21 1 0 -2.191345 2.473813 0.507775 22 1 0 -3.568986 1.280983 -1.119011 23 1 0 -3.846059 -0.959141 -0.554786 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0764153 0.5557049 0.5195408 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.6631276856 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003877 0.000098 -0.002215 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.581757513666E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9984 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 -0.000063810 -0.000028530 -0.000143324 2 6 -0.000169218 -0.002037390 -0.000052236 3 6 -0.000786333 0.001780137 -0.000270416 4 1 -0.000013636 0.000008175 -0.000016512 5 1 0.000732688 -0.000222082 0.000757485 6 1 0.000755267 0.000500935 0.000458624 7 1 0.000001619 -0.000008830 0.000002851 8 8 -0.000247068 0.000168478 -0.000174455 9 8 -0.000098250 -0.000125069 -0.000167313 10 6 0.000467459 -0.000226424 0.000681153 11 6 0.000169180 -0.000177726 0.000139187 12 6 -0.000162989 -0.000400561 -0.000635486 13 6 -0.000058223 -0.000602834 -0.000442125 14 6 -0.000420190 -0.000081212 0.000042968 15 6 0.000026986 0.001883710 0.000480035 16 1 -0.000027411 0.000063751 0.000035077 17 1 0.000045122 -0.000084883 -0.000024956 18 1 -0.000161580 0.000023445 -0.000228551 19 1 -0.000194466 -0.000476353 0.000003268 20 1 0.000197998 -0.000285738 -0.000641307 21 1 -0.000036608 0.000200507 0.000147063 22 1 0.000001083 0.000059511 -0.000005031 23 1 0.000042379 0.000068983 0.000054001 ------------------------------------------------------------------- Cartesian Forces: Max 0.002037390 RMS 0.000501192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001796021 RMS 0.000255647 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00313 -0.00092 0.00026 0.00519 0.00571 Eigenvalues --- 0.00709 0.00773 0.00891 0.01038 0.01307 Eigenvalues --- 0.01419 0.01487 0.01634 0.01694 0.01863 Eigenvalues --- 0.02030 0.02238 0.02321 0.02678 0.02971 Eigenvalues --- 0.03166 0.03263 0.04003 0.04614 0.04722 Eigenvalues --- 0.05008 0.05616 0.05658 0.05694 0.05856 Eigenvalues --- 0.06606 0.07256 0.08548 0.08579 0.08901 Eigenvalues --- 0.10045 0.10156 0.10960 0.12961 0.19336 Eigenvalues --- 0.20772 0.21458 0.22553 0.22973 0.23579 Eigenvalues --- 0.23996 0.25039 0.25203 0.26272 0.26517 Eigenvalues --- 0.26727 0.27633 0.28418 0.29305 0.30273 Eigenvalues --- 0.31838 0.32422 0.33057 0.38851 0.42115 Eigenvalues --- 0.57360 0.58399 0.67419 Eigenvectors required to have negative eigenvalues: R14 R12 R8 D33 D13 1 -0.50759 -0.48127 -0.22232 -0.21627 0.20428 D14 D12 A49 D11 A29 1 0.19706 0.13386 0.13363 0.13074 -0.11652 RFO step: Lambda0=8.571724729D-05 Lambda=-9.22818614D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.03714129 RMS(Int)= 0.00163613 Iteration 2 RMS(Cart)= 0.00189283 RMS(Int)= 0.00062264 Iteration 3 RMS(Cart)= 0.00000468 RMS(Int)= 0.00062263 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07374 -0.00002 0.00000 0.00000 0.00000 2.07375 R2 2.07362 0.00000 0.00000 -0.00003 -0.00003 2.07359 R3 2.75588 -0.00033 0.00000 0.00108 0.00102 2.75690 R4 2.75634 -0.00032 0.00000 0.00104 0.00104 2.75739 R5 2.54506 -0.00180 0.00000 0.00093 0.00131 2.54637 R6 2.02258 -0.00061 0.00000 0.00443 0.00407 2.02665 R7 2.65188 -0.00012 0.00000 -0.00174 -0.00167 2.65020 R8 7.07346 -0.00005 0.00000 -0.06740 -0.06678 7.00668 R9 2.02123 -0.00062 0.00000 0.00348 0.00358 2.02482 R10 2.65366 -0.00025 0.00000 0.00033 0.00029 2.65395 R11 5.81232 0.00024 0.00000 -0.08928 -0.09123 5.72110 R12 4.82392 0.00009 0.00000 -0.12433 -0.12334 4.70059 R13 5.87908 -0.00013 0.00000 -0.07109 -0.07004 5.80904 R14 7.36176 0.00001 0.00000 -0.20349 -0.20465 7.15711 R15 2.76447 0.00060 0.00000 -0.00011 -0.00010 2.76437 R16 2.53400 0.00079 0.00000 -0.00032 -0.00030 2.53370 R17 2.05608 0.00004 0.00000 -0.00009 -0.00009 2.05598 R18 2.53492 0.00066 0.00000 -0.00057 -0.00066 2.53426 R19 2.05613 0.00006 0.00000 -0.00039 -0.00039 2.05575 R20 2.83660 -0.00014 0.00000 0.00174 0.00210 2.83870 R21 2.05534 0.00002 0.00000 -0.00032 -0.00032 2.05502 R22 2.91097 0.00086 0.00000 -0.00137 -0.00149 2.90948 R23 2.09391 0.00006 0.00000 0.00064 0.00036 2.09427 R24 2.10223 -0.00004 0.00000 0.00010 0.00010 2.10233 R25 2.83292 0.00112 0.00000 -0.00527 -0.00488 2.82804 R26 2.09796 0.00038 0.00000 -0.00314 -0.00167 2.09629 R27 2.09590 0.00003 0.00000 -0.00021 -0.00021 2.09569 R28 2.05599 0.00023 0.00000 -0.00028 -0.00028 2.05571 A1 2.03265 0.00000 0.00000 0.00011 0.00011 2.03277 A2 1.89229 0.00009 0.00000 0.00001 -0.00002 1.89227 A3 1.89229 0.00007 0.00000 -0.00056 -0.00063 1.89166 A4 1.89189 0.00006 0.00000 -0.00031 -0.00029 1.89161 A5 1.89131 0.00009 0.00000 -0.00011 -0.00005 1.89127 A6 1.85572 -0.00035 0.00000 0.00095 0.00096 1.85668 A7 2.37694 0.00007 0.00000 -0.00725 -0.00711 2.36983 A8 1.93016 0.00014 0.00000 0.00330 0.00295 1.93311 A9 1.92941 0.00024 0.00000 -0.01172 -0.01212 1.91728 A10 1.97603 -0.00021 0.00000 0.00389 0.00407 1.98010 A11 2.08026 -0.00026 0.00000 0.02126 0.02264 2.10290 A12 2.37705 0.00030 0.00000 -0.00014 -0.00043 2.37662 A13 1.93046 0.00020 0.00000 -0.00215 -0.00197 1.92848 A14 1.97567 -0.00050 0.00000 0.00227 0.00237 1.97803 A15 2.51035 0.00002 0.00000 -0.05652 -0.05876 2.45159 A16 0.75227 0.00020 0.00000 0.01351 0.01413 0.76639 A17 1.91887 0.00009 0.00000 0.01478 0.01391 1.93278 A18 1.96967 0.00007 0.00000 0.05029 0.05053 2.02020 A19 0.58298 -0.00002 0.00000 0.02118 0.02143 0.60441 A20 1.85380 0.00001 0.00000 0.00008 0.00003 1.85383 A21 1.85460 -0.00001 0.00000 -0.00217 -0.00197 1.85263 A22 2.10763 -0.00025 0.00000 -0.00051 -0.00064 2.10699 A23 2.04078 0.00019 0.00000 -0.00022 -0.00015 2.04063 A24 2.13478 0.00006 0.00000 0.00072 0.00079 2.13557 A25 2.10593 0.00038 0.00000 -0.00227 -0.00235 2.10358 A26 2.04080 -0.00012 0.00000 0.00075 0.00079 2.04159 A27 2.13645 -0.00026 0.00000 0.00152 0.00156 2.13801 A28 1.40779 -0.00023 0.00000 0.03538 0.03591 1.44370 A29 2.00468 0.00000 0.00000 -0.05332 -0.05394 1.95074 A30 1.34876 0.00022 0.00000 0.01047 0.01086 1.35963 A31 2.13769 0.00013 0.00000 -0.00200 -0.00173 2.13596 A32 2.13054 0.00000 0.00000 -0.00091 -0.00122 2.12932 A33 2.01442 -0.00014 0.00000 0.00296 0.00300 2.01742 A34 1.99773 -0.00028 0.00000 -0.00285 -0.00343 1.99429 A35 1.92008 -0.00002 0.00000 0.00289 0.00318 1.92326 A36 1.88113 0.00006 0.00000 -0.00024 -0.00004 1.88109 A37 1.90271 0.00021 0.00000 -0.00114 -0.00107 1.90164 A38 1.91026 0.00012 0.00000 0.00071 0.00111 1.91137 A39 1.84577 -0.00007 0.00000 0.00094 0.00058 1.84635 A40 1.99159 0.00043 0.00000 -0.00476 -0.00474 1.98685 A41 1.91871 -0.00028 0.00000 -0.00036 -0.00010 1.91861 A42 1.90415 -0.00001 0.00000 0.00214 0.00206 1.90622 A43 1.88579 -0.00012 0.00000 0.00175 0.00118 1.88697 A44 1.91644 -0.00015 0.00000 0.00093 0.00106 1.91750 A45 1.84115 0.00010 0.00000 0.00069 0.00095 1.84210 A46 1.21914 -0.00011 0.00000 0.02191 0.02212 1.24126 A47 1.54278 -0.00021 0.00000 -0.01441 -0.01545 1.52733 A48 1.95741 0.00014 0.00000 -0.00863 -0.00822 1.94919 A49 1.46586 -0.00020 0.00000 0.02209 0.02127 1.48713 A50 1.41317 -0.00012 0.00000 -0.00035 -0.00039 1.41278 A51 1.82129 0.00020 0.00000 -0.02420 -0.02367 1.79762 A52 2.14186 -0.00039 0.00000 0.00010 0.00000 2.14186 A53 2.13007 0.00016 0.00000 -0.00099 -0.00076 2.12931 A54 2.01095 0.00022 0.00000 0.00089 0.00075 2.01169 A55 1.50755 -0.00012 0.00000 0.01103 0.01066 1.51821 A56 2.02978 -0.00008 0.00000 0.02574 0.02366 2.05344 D1 2.02310 -0.00006 0.00000 -0.00065 -0.00059 2.02251 D2 -2.03859 0.00005 0.00000 -0.00070 -0.00065 -2.03923 D3 -0.00841 0.00000 0.00000 -0.00049 -0.00034 -0.00875 D4 -2.02290 0.00006 0.00000 -0.00208 -0.00207 -2.02498 D5 2.03917 -0.00004 0.00000 -0.00177 -0.00176 2.03741 D6 0.00861 0.00002 0.00000 -0.00186 -0.00190 0.00670 D7 0.00726 -0.00004 0.00000 -0.00400 -0.00208 0.00518 D8 -3.12893 -0.00013 0.00000 0.00213 0.00400 -3.12494 D9 3.13653 0.00013 0.00000 -0.01028 -0.01006 3.12648 D10 0.00034 0.00004 0.00000 -0.00414 -0.00398 -0.00364 D11 0.79426 0.00016 0.00000 -0.03232 -0.03335 0.76091 D12 -2.34193 0.00007 0.00000 -0.02619 -0.02728 -2.36921 D13 0.32810 -0.00013 0.00000 -0.08670 -0.08552 0.24258 D14 -2.80094 -0.00030 0.00000 -0.08030 -0.07738 -2.87833 D15 -0.00571 -0.00004 0.00000 0.00368 0.00361 -0.00210 D16 3.12660 0.00009 0.00000 -0.00113 -0.00253 3.12406 D17 2.25871 0.00021 0.00000 0.00990 0.01048 2.26919 D18 0.83853 -0.00001 0.00000 0.06098 0.06088 0.89941 D19 -1.35871 0.00029 0.00000 0.06064 0.06037 -1.29833 D20 2.88826 0.00011 0.00000 0.06752 0.06755 2.95580 D21 -1.42624 -0.00022 0.00000 0.04800 0.04746 -1.37878 D22 2.65971 0.00008 0.00000 0.04765 0.04695 2.70666 D23 0.62349 -0.00010 0.00000 0.05453 0.05412 0.67761 D24 -0.77338 0.00004 0.00000 -0.03252 -0.03155 -0.80493 D25 -0.14811 0.00003 0.00000 -0.00450 -0.00373 -0.15184 D26 2.36272 0.00013 0.00000 -0.03878 -0.03776 2.32495 D27 2.98798 0.00013 0.00000 -0.01075 -0.00994 2.97804 D28 0.00519 -0.00003 0.00000 0.00280 0.00260 0.00779 D29 -3.13234 -0.00010 0.00000 0.00742 0.00719 -3.12515 D30 2.45938 -0.00026 0.00000 -0.03274 -0.03250 2.42689 D31 0.28563 0.00006 0.00000 -0.02706 -0.02710 0.25853 D32 -1.70176 -0.00013 0.00000 -0.02937 -0.02936 -1.73112 D33 0.95814 0.00036 0.00000 0.15803 0.15647 1.11461 D34 -0.43250 -0.00017 0.00000 0.03686 0.03780 -0.39470 D35 -0.70980 -0.00017 0.00000 0.06060 0.06099 -0.64881 D36 1.41207 -0.00013 0.00000 0.06917 0.06891 1.48099 D37 -2.91014 -0.00019 0.00000 0.07956 0.07942 -2.83071 D38 -2.48222 -0.00016 0.00000 -0.01031 -0.00989 -2.49211 D39 -0.36035 -0.00011 0.00000 -0.00174 -0.00196 -0.36231 D40 1.60062 -0.00018 0.00000 0.00865 0.00855 1.60917 D41 -1.15479 0.00006 0.00000 0.05429 0.05367 -1.10112 D42 0.44923 0.00011 0.00000 0.01395 0.01393 0.46316 D43 -0.13821 0.00002 0.00000 -0.01141 -0.01138 -0.14959 D44 3.00111 -0.00009 0.00000 -0.01082 -0.01099 2.99012 D45 3.00360 0.00012 0.00000 -0.01287 -0.01250 2.99110 D46 -0.14026 0.00001 0.00000 -0.01229 -0.01211 -0.15238 D47 -1.31988 0.00020 0.00000 -0.00063 0.00040 -1.31948 D48 -1.33638 0.00024 0.00000 -0.01757 -0.01699 -1.35336 D49 -0.02371 0.00006 0.00000 -0.00274 -0.00284 -0.02655 D50 -3.13733 0.00012 0.00000 -0.00262 -0.00220 -3.13953 D51 1.82148 0.00009 0.00000 0.00091 0.00159 1.82307 D52 1.80498 0.00013 0.00000 -0.01603 -0.01580 1.78918 D53 3.11764 -0.00005 0.00000 -0.00120 -0.00165 3.11599 D54 0.00403 0.00001 0.00000 -0.00108 -0.00102 0.00302 D55 1.95708 -0.00019 0.00000 -0.04021 -0.04058 1.91650 D56 -0.02562 -0.00006 0.00000 0.00138 0.00124 -0.02438 D57 -3.13047 -0.00009 0.00000 -0.00058 -0.00069 -3.13116 D58 -1.18212 -0.00008 0.00000 -0.04083 -0.04098 -1.22310 D59 3.11837 0.00005 0.00000 0.00077 0.00083 3.11921 D60 0.01353 0.00002 0.00000 -0.00120 -0.00110 0.01242 D61 -1.33624 0.00020 0.00000 0.01174 0.01186 -1.32439 D62 0.81295 0.00025 0.00000 0.01040 0.01040 0.82335 D63 2.81748 0.00019 0.00000 0.01289 0.01273 2.83022 D64 0.31758 -0.00002 0.00000 0.02035 0.02059 0.33817 D65 2.46677 0.00003 0.00000 0.01901 0.01914 2.48591 D66 -1.81188 -0.00004 0.00000 0.02150 0.02147 -1.79041 D67 -2.85849 0.00000 0.00000 0.02212 0.02234 -2.83615 D68 -0.70930 0.00005 0.00000 0.02078 0.02088 -0.68841 D69 1.29524 -0.00001 0.00000 0.02328 0.02321 1.31845 D70 -0.43787 0.00001 0.00000 -0.03125 -0.03151 -0.46938 D71 1.68371 -0.00005 0.00000 -0.03257 -0.03336 1.65035 D72 -2.58837 -0.00008 0.00000 -0.03074 -0.03111 -2.61947 D73 -2.59640 0.00008 0.00000 -0.03211 -0.03238 -2.62878 D74 -0.47482 0.00002 0.00000 -0.03343 -0.03423 -0.50905 D75 1.53629 -0.00001 0.00000 -0.03159 -0.03198 1.50431 D76 1.67561 -0.00002 0.00000 -0.03299 -0.03309 1.64252 D77 -2.48600 -0.00008 0.00000 -0.03431 -0.03494 -2.52094 D78 -0.47489 -0.00011 0.00000 -0.03248 -0.03269 -0.50757 D79 -0.55547 -0.00014 0.00000 -0.03066 -0.03121 -0.58668 D80 1.64845 -0.00037 0.00000 -0.03308 -0.03412 1.61433 D81 -2.58235 -0.00016 0.00000 -0.03231 -0.03305 -2.61540 D82 1.44373 -0.00022 0.00000 0.04072 0.04057 1.48430 D83 1.65534 -0.00027 0.00000 0.05099 0.05027 1.70561 D84 0.31475 -0.00007 0.00000 0.02412 0.02444 0.33919 D85 -2.85305 -0.00012 0.00000 0.02398 0.02382 -2.82924 D86 -0.69592 -0.00006 0.00000 0.04308 0.04301 -0.65291 D87 -0.48431 -0.00011 0.00000 0.05336 0.05271 -0.43160 D88 -1.82490 0.00009 0.00000 0.02648 0.02688 -1.79802 D89 1.29048 0.00004 0.00000 0.02634 0.02626 1.31674 D90 -2.69563 -0.00004 0.00000 0.04082 0.04068 -2.65495 D91 -2.48402 -0.00009 0.00000 0.05110 0.05038 -2.43364 D92 2.45858 0.00011 0.00000 0.02423 0.02455 2.48313 D93 -0.70923 0.00006 0.00000 0.02408 0.02393 -0.68530 D94 -1.51741 -0.00013 0.00000 -0.05659 -0.05737 -1.57478 D95 0.66620 0.00014 0.00000 -0.06159 -0.06256 0.60364 D96 2.71507 -0.00004 0.00000 -0.05931 -0.06027 2.65479 Item Value Threshold Converged? Maximum Force 0.001796 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.147690 0.001800 NO RMS Displacement 0.037610 0.001200 NO Predicted change in Energy=-1.043131D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.549196 0.065216 -0.098874 2 6 0 1.417512 0.508850 -0.801207 3 6 0 1.564442 -0.830578 -0.808386 4 1 0 3.789616 0.085301 0.971658 5 1 0 0.624844 1.196317 -1.023077 6 1 0 0.946631 -1.674726 -1.040347 7 1 0 4.394148 0.164756 -0.791848 8 8 0 2.858114 -1.185547 -0.392728 9 8 0 2.597951 1.136123 -0.377073 10 6 0 -1.190858 0.581864 1.548015 11 6 0 -1.108537 -0.850327 1.261731 12 6 0 -1.823033 -1.387299 0.261914 13 6 0 -2.756317 -0.572677 -0.587732 14 6 0 -2.487945 0.942862 -0.548095 15 6 0 -1.842228 1.409829 0.718635 16 1 0 -0.703533 0.931540 2.455727 17 1 0 -0.447570 -1.442172 1.891229 18 1 0 -1.787388 -2.450073 0.034240 19 1 0 -2.715633 -0.918086 -1.639983 20 1 0 -1.834220 1.233383 -1.395920 21 1 0 -1.914732 2.478205 0.910199 22 1 0 -3.441147 1.486681 -0.707869 23 1 0 -3.794297 -0.775414 -0.242522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287829 0.000000 3 C 2.290219 1.347481 0.000000 4 H 1.097380 2.991542 2.993124 0.000000 5 H 3.268850 1.072455 2.244379 3.902449 0.000000 6 H 3.269116 2.246535 1.071487 3.902361 2.889071 7 H 1.097299 2.996473 2.999700 1.865938 3.914746 8 O 1.458887 2.261232 1.404408 2.084298 3.325374 9 O 1.459145 1.402426 2.263202 2.084075 2.077040 10 C 5.044530 3.511092 3.890925 5.038243 3.206998 11 C 4.938010 3.533270 3.380916 4.995143 3.523309 12 C 5.576810 3.902145 3.595896 5.845863 3.783962 13 C 6.356524 4.316958 4.334070 6.761204 3.840718 14 C 6.117118 3.937642 4.431104 6.515584 3.159003 15 C 5.616384 3.707774 4.353920 5.791034 3.027473 16 H 5.036091 3.909618 4.347782 4.806972 3.733198 17 H 4.712417 3.812378 3.422012 4.597014 4.074908 18 H 5.901147 4.441237 3.816747 6.197568 4.498105 19 H 6.526100 4.452255 4.360992 7.081364 4.001257 20 H 5.659338 3.384138 4.019456 6.208949 2.487444 21 H 6.057661 4.232153 5.099631 6.186223 3.439512 22 H 7.159354 4.956958 5.516858 7.554378 4.088515 23 H 7.392847 5.396704 5.388815 7.728571 4.901611 6 7 8 9 10 6 H 0.000000 7 H 3.915460 0.000000 8 O 2.076650 2.083750 0.000000 9 O 3.326810 2.083727 2.336254 0.000000 10 C 4.044833 6.069698 4.825391 4.285818 0.000000 11 C 3.194200 5.960463 4.310909 4.513282 1.462842 12 C 3.074009 6.494045 4.731004 5.130405 2.435427 13 C 3.889884 7.191289 5.651149 5.624283 2.888779 14 C 4.346307 6.930228 5.756267 5.092439 2.491271 15 C 4.515111 6.536372 5.483095 4.581559 1.340776 16 H 4.662424 6.092705 5.028030 4.355043 1.087980 17 H 3.254537 5.763971 4.026148 4.589989 2.183345 18 H 3.038216 6.762481 4.833428 5.679893 3.440932 19 H 3.787379 7.241607 5.717852 5.835142 3.839025 20 H 4.039388 6.348183 5.373603 4.548807 3.083041 21 H 5.407297 6.931881 6.156359 4.880836 2.127654 22 H 5.418268 7.946470 6.849877 6.058302 3.312326 23 H 4.890979 8.260527 6.666734 6.673298 3.438913 11 12 13 14 15 11 C 0.000000 12 C 1.341073 0.000000 13 C 2.492545 1.502174 0.000000 14 C 2.897199 2.554970 1.539628 0.000000 15 C 2.437532 2.834235 2.544107 1.496534 0.000000 16 H 2.182820 3.382766 3.967270 3.493880 2.131402 17 H 1.087854 2.132973 3.497368 3.975150 3.384370 18 H 2.127619 1.087472 2.202338 3.513105 3.920491 19 H 3.317724 2.152698 1.108239 2.169605 3.427112 20 H 3.454210 3.101050 2.182953 1.109308 2.121919 21 H 3.442768 3.920562 3.501421 2.193736 1.087834 22 H 3.844737 3.437810 2.173564 1.108991 2.144146 23 H 3.079236 2.124792 1.112507 2.180001 3.083777 16 17 18 19 20 16 H 0.000000 17 H 2.453301 0.000000 18 H 4.298099 2.501876 0.000000 19 H 4.923870 4.229448 2.451866 0.000000 20 H 4.025512 4.459455 3.951633 2.337792 0.000000 21 H 2.499566 4.299342 5.007140 4.321998 2.621880 22 H 4.220314 4.928995 4.334015 2.679200 1.766293 23 H 4.443766 4.024679 2.628453 1.771092 3.034385 21 22 23 21 H 0.000000 22 H 2.435408 0.000000 23 H 3.930340 2.336308 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.428312 0.216781 0.260509 2 6 0 1.370505 0.491706 -0.700743 3 6 0 1.560838 -0.833546 -0.548474 4 1 0 3.552282 0.358249 1.341648 5 1 0 0.584123 1.117195 -1.075610 6 1 0 0.999101 -1.723359 -0.750383 7 1 0 4.338734 0.280713 -0.348678 8 8 0 2.813592 -1.086682 0.033669 9 8 0 2.477889 1.210511 -0.227650 10 6 0 -1.474758 0.694006 1.346529 11 6 0 -1.315816 -0.755185 1.226157 12 6 0 -1.901641 -1.423621 0.221926 13 6 0 -2.764872 -0.743024 -0.801865 14 6 0 -2.551688 0.778718 -0.898349 15 6 0 -2.060433 1.402270 0.370298 16 1 0 -1.098760 1.156867 2.256521 17 1 0 -0.706942 -1.249138 1.980285 18 1 0 -1.807354 -2.501701 0.114925 19 1 0 -2.600866 -1.193583 -1.801011 20 1 0 -1.820976 1.008011 -1.700876 21 1 0 -2.187676 2.480562 0.437202 22 1 0 -3.499561 1.260903 -1.212828 23 1 0 -3.826630 -0.953987 -0.545279 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0645535 0.5615665 0.5253103 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 348.1311909044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004866 0.001705 0.001535 Ang= 0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.581561864098E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9984 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 -0.000096878 -0.000110788 -0.000163938 2 6 -0.002023600 -0.002401512 -0.000272720 3 6 -0.000753858 0.002278290 -0.000017771 4 1 -0.000023381 -0.000010911 -0.000043584 5 1 0.001831192 -0.000605310 0.000903108 6 1 0.001532735 0.001245764 0.000533810 7 1 -0.000028617 -0.000037924 0.000004830 8 8 -0.000291014 0.000342078 -0.000138140 9 8 0.000016798 -0.000675271 -0.000396528 10 6 0.000719418 -0.000296197 0.001180924 11 6 0.000266438 0.000065828 0.000414370 12 6 -0.000488074 -0.000597722 -0.001481725 13 6 0.000037540 -0.001414797 -0.000510954 14 6 -0.001302929 -0.000498181 -0.000741540 15 6 0.000725954 0.003048964 0.001825560 16 1 -0.000030452 0.000121030 0.000048681 17 1 0.000063637 -0.000145906 -0.000018022 18 1 -0.000402356 0.000014104 -0.000370100 19 1 -0.000150316 -0.000647566 0.000277810 20 1 0.000426979 -0.000101032 -0.001119997 21 1 0.000021666 0.000408990 0.000223171 22 1 -0.000145878 -0.000041660 -0.000171864 23 1 0.000094996 0.000059728 0.000034619 ------------------------------------------------------------------- Cartesian Forces: Max 0.003048964 RMS 0.000858471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002834777 RMS 0.000463932 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00344 -0.00008 0.00002 0.00517 0.00573 Eigenvalues --- 0.00698 0.00750 0.00882 0.01044 0.01316 Eigenvalues --- 0.01440 0.01496 0.01635 0.01700 0.01886 Eigenvalues --- 0.02049 0.02241 0.02323 0.02679 0.02973 Eigenvalues --- 0.03202 0.03330 0.04027 0.04624 0.04738 Eigenvalues --- 0.05039 0.05646 0.05698 0.05711 0.05895 Eigenvalues --- 0.06780 0.07258 0.08575 0.08625 0.08901 Eigenvalues --- 0.10056 0.10175 0.10998 0.13023 0.19458 Eigenvalues --- 0.20825 0.21427 0.22787 0.23056 0.23615 Eigenvalues --- 0.24010 0.25053 0.25220 0.26272 0.26518 Eigenvalues --- 0.26729 0.27639 0.28429 0.29545 0.30308 Eigenvalues --- 0.31927 0.32439 0.33097 0.38944 0.42132 Eigenvalues --- 0.57619 0.58456 0.67575 Eigenvectors required to have negative eigenvalues: R14 D33 D13 R12 D14 1 -0.45558 -0.30830 0.27220 -0.26574 0.24198 R8 D12 D11 D77 D78 1 -0.20163 0.14002 0.12949 0.12857 0.12585 RFO step: Lambda0=1.386497980D-04 Lambda=-2.25864123D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.854 Iteration 1 RMS(Cart)= 0.02799546 RMS(Int)= 0.00120727 Iteration 2 RMS(Cart)= 0.00125403 RMS(Int)= 0.00017481 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00017480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07375 -0.00005 0.00000 0.00002 0.00002 2.07377 R2 2.07359 -0.00003 0.00000 0.00000 0.00000 2.07360 R3 2.75690 -0.00073 0.00000 -0.00182 -0.00183 2.75507 R4 2.75739 -0.00047 0.00000 -0.00201 -0.00199 2.75539 R5 2.54637 -0.00257 0.00000 -0.00042 -0.00036 2.54601 R6 2.02665 -0.00132 0.00000 -0.00499 -0.00490 2.02175 R7 2.65020 -0.00019 0.00000 0.00326 0.00327 2.65347 R8 7.00668 -0.00040 0.00000 -0.10121 -0.10120 6.90548 R9 2.02482 -0.00147 0.00000 -0.00476 -0.00484 2.01997 R10 2.65395 -0.00036 0.00000 -0.00082 -0.00084 2.65311 R11 5.72110 0.00058 0.00000 -0.06240 -0.06264 5.65845 R12 4.70059 0.00024 0.00000 -0.11619 -0.11580 4.58479 R13 5.80904 -0.00004 0.00000 -0.05593 -0.05553 5.75351 R14 7.15711 -0.00005 0.00000 -0.21583 -0.21640 6.94071 R15 2.76437 0.00089 0.00000 0.00104 0.00103 2.76540 R16 2.53370 0.00112 0.00000 0.00038 0.00036 2.53406 R17 2.05598 0.00007 0.00000 -0.00002 -0.00002 2.05596 R18 2.53426 0.00142 0.00000 0.00149 0.00148 2.53574 R19 2.05575 0.00011 0.00000 0.00033 0.00033 2.05607 R20 2.83870 -0.00057 0.00000 -0.00336 -0.00307 2.83563 R21 2.05502 0.00005 0.00000 0.00008 0.00008 2.05510 R22 2.90948 0.00143 0.00000 0.00083 0.00087 2.91034 R23 2.09427 -0.00017 0.00000 -0.00228 -0.00233 2.09194 R24 2.10233 -0.00009 0.00000 -0.00006 -0.00006 2.10228 R25 2.82804 0.00283 0.00000 0.00880 0.00871 2.83674 R26 2.09629 0.00085 0.00000 0.00280 0.00305 2.09933 R27 2.09569 0.00013 0.00000 -0.00043 -0.00043 2.09526 R28 2.05571 0.00044 0.00000 -0.00035 -0.00035 2.05535 A1 2.03277 0.00001 0.00000 -0.00015 -0.00015 2.03262 A2 1.89227 0.00016 0.00000 0.00010 0.00009 1.89236 A3 1.89166 0.00013 0.00000 0.00097 0.00096 1.89262 A4 1.89161 0.00006 0.00000 0.00023 0.00024 1.89185 A5 1.89127 0.00016 0.00000 0.00026 0.00027 1.89154 A6 1.85668 -0.00057 0.00000 -0.00158 -0.00157 1.85511 A7 2.36983 0.00046 0.00000 0.01478 0.01461 2.38444 A8 1.93311 -0.00018 0.00000 -0.00598 -0.00606 1.92704 A9 1.91728 0.00052 0.00000 -0.00409 -0.00407 1.91321 A10 1.98010 -0.00027 0.00000 -0.00858 -0.00841 1.97170 A11 2.10290 -0.00029 0.00000 0.00546 0.00553 2.10843 A12 2.37662 0.00031 0.00000 0.00049 0.00031 2.37693 A13 1.92848 0.00053 0.00000 0.00352 0.00359 1.93207 A14 1.97803 -0.00083 0.00000 -0.00398 -0.00387 1.97416 A15 2.45159 -0.00021 0.00000 -0.05501 -0.05513 2.39646 A16 0.76639 0.00050 0.00000 0.01376 0.01389 0.78028 A17 1.93278 0.00023 0.00000 -0.00441 -0.00485 1.92793 A18 2.02020 0.00020 0.00000 0.01858 0.01880 2.03900 A19 0.60441 -0.00011 0.00000 0.02039 0.02044 0.62485 A20 1.85383 -0.00002 0.00000 0.00012 0.00008 1.85392 A21 1.85263 0.00025 0.00000 0.00391 0.00394 1.85657 A22 2.10699 -0.00049 0.00000 0.00008 0.00001 2.10700 A23 2.04063 0.00036 0.00000 0.00028 0.00032 2.04095 A24 2.13557 0.00013 0.00000 -0.00036 -0.00033 2.13524 A25 2.10358 0.00078 0.00000 0.00315 0.00314 2.10672 A26 2.04159 -0.00027 0.00000 -0.00096 -0.00095 2.04064 A27 2.13801 -0.00050 0.00000 -0.00220 -0.00219 2.13582 A28 1.44370 -0.00039 0.00000 0.03225 0.03242 1.47612 A29 1.95074 0.00004 0.00000 -0.05042 -0.05050 1.90024 A30 1.35963 0.00038 0.00000 0.01746 0.01750 1.37713 A31 2.13596 0.00023 0.00000 -0.00044 -0.00030 2.13566 A32 2.12932 0.00006 0.00000 0.00300 0.00252 2.13183 A33 2.01742 -0.00029 0.00000 -0.00265 -0.00232 2.01510 A34 1.99429 -0.00038 0.00000 0.00012 -0.00017 1.99412 A35 1.92326 -0.00005 0.00000 -0.00141 -0.00111 1.92214 A36 1.88109 0.00007 0.00000 0.00039 0.00047 1.88156 A37 1.90164 0.00025 0.00000 0.00203 0.00198 1.90362 A38 1.91137 0.00022 0.00000 -0.00089 -0.00077 1.91060 A39 1.84635 -0.00009 0.00000 -0.00031 -0.00046 1.84589 A40 1.98685 0.00057 0.00000 0.00338 0.00351 1.99036 A41 1.91861 -0.00034 0.00000 -0.00432 -0.00406 1.91455 A42 1.90622 -0.00004 0.00000 -0.00103 -0.00117 1.90505 A43 1.88697 -0.00027 0.00000 0.00083 0.00042 1.88739 A44 1.91750 -0.00007 0.00000 -0.00041 -0.00034 1.91716 A45 1.84210 0.00013 0.00000 0.00141 0.00149 1.84359 A46 1.24126 -0.00010 0.00000 0.02695 0.02697 1.26823 A47 1.52733 -0.00045 0.00000 -0.01790 -0.01814 1.50919 A48 1.94919 0.00025 0.00000 -0.01025 -0.01016 1.93903 A49 1.48713 -0.00024 0.00000 0.03294 0.03277 1.51990 A50 1.41278 -0.00030 0.00000 -0.01196 -0.01191 1.40087 A51 1.79762 0.00033 0.00000 -0.02369 -0.02358 1.77404 A52 2.14186 -0.00065 0.00000 -0.00407 -0.00400 2.13786 A53 2.12931 0.00024 0.00000 0.00311 0.00330 2.13261 A54 2.01169 0.00040 0.00000 0.00100 0.00074 2.01243 A55 1.51821 -0.00012 0.00000 0.02353 0.02332 1.54153 A56 2.05344 -0.00014 0.00000 0.01649 0.01615 2.06959 D1 2.02251 -0.00006 0.00000 -0.00100 -0.00099 2.02152 D2 -2.03923 0.00009 0.00000 -0.00096 -0.00095 -2.04019 D3 -0.00875 0.00001 0.00000 -0.00136 -0.00133 -0.01008 D4 -2.02498 0.00013 0.00000 0.00493 0.00492 -2.02006 D5 2.03741 -0.00007 0.00000 0.00429 0.00428 2.04169 D6 0.00670 0.00008 0.00000 0.00471 0.00468 0.01138 D7 0.00518 -0.00015 0.00000 -0.00635 -0.00625 -0.00107 D8 -3.12494 -0.00031 0.00000 -0.00931 -0.00922 -3.13415 D9 3.12648 0.00031 0.00000 0.00891 0.00888 3.13536 D10 -0.00364 0.00015 0.00000 0.00594 0.00591 0.00227 D11 0.76091 0.00041 0.00000 0.01038 0.01026 0.77117 D12 -2.36921 0.00025 0.00000 0.00741 0.00729 -2.36192 D13 0.24258 -0.00019 0.00000 -0.00133 -0.00128 0.24130 D14 -2.87833 -0.00066 0.00000 -0.01691 -0.01670 -2.89503 D15 -0.00210 -0.00014 0.00000 -0.00659 -0.00655 -0.00865 D16 3.12406 0.00022 0.00000 0.00529 0.00502 3.12909 D17 2.26919 0.00016 0.00000 -0.01393 -0.01389 2.25531 D18 0.89941 -0.00016 0.00000 0.01877 0.01861 0.91803 D19 -1.29833 0.00031 0.00000 0.02325 0.02310 -1.27523 D20 2.95580 0.00003 0.00000 0.03123 0.03109 2.98690 D21 -1.37878 -0.00016 0.00000 0.02693 0.02682 -1.35196 D22 2.70666 0.00031 0.00000 0.03141 0.03130 2.73797 D23 0.67761 0.00003 0.00000 0.03939 0.03930 0.71691 D24 -0.80493 0.00007 0.00000 -0.03895 -0.03873 -0.84366 D25 -0.15184 0.00001 0.00000 -0.01776 -0.01789 -0.16973 D26 2.32495 0.00024 0.00000 -0.03589 -0.03567 2.28928 D27 2.97804 0.00018 0.00000 -0.01470 -0.01483 2.96321 D28 0.00779 -0.00009 0.00000 -0.00267 -0.00269 0.00510 D29 -3.12515 -0.00022 0.00000 -0.00493 -0.00494 -3.13009 D30 2.42689 -0.00045 0.00000 -0.02417 -0.02409 2.40279 D31 0.25853 0.00010 0.00000 -0.01424 -0.01424 0.24429 D32 -1.73112 -0.00024 0.00000 -0.01480 -0.01500 -1.74612 D33 1.11461 0.00051 0.00000 0.04691 0.04652 1.16113 D34 -0.39470 -0.00035 0.00000 0.01889 0.01911 -0.37559 D35 -0.64881 -0.00022 0.00000 0.03435 0.03461 -0.61420 D36 1.48099 -0.00012 0.00000 0.04149 0.04108 1.52206 D37 -2.83071 -0.00031 0.00000 0.04783 0.04739 -2.78333 D38 -2.49211 -0.00027 0.00000 -0.00428 -0.00395 -2.49606 D39 -0.36231 -0.00017 0.00000 0.00286 0.00251 -0.35980 D40 1.60917 -0.00036 0.00000 0.00920 0.00883 1.61800 D41 -1.10112 0.00010 0.00000 0.03062 0.03055 -1.07057 D42 0.46316 0.00016 0.00000 0.00562 0.00560 0.46876 D43 -0.14959 0.00010 0.00000 0.00016 0.00026 -0.14933 D44 2.99012 -0.00010 0.00000 -0.00087 -0.00084 2.98928 D45 2.99110 0.00027 0.00000 0.00063 0.00080 2.99190 D46 -0.15238 0.00006 0.00000 -0.00040 -0.00030 -0.15268 D47 -1.31948 0.00038 0.00000 0.00371 0.00407 -1.31541 D48 -1.35336 0.00043 0.00000 -0.00580 -0.00554 -1.35890 D49 -0.02655 0.00006 0.00000 0.00318 0.00309 -0.02346 D50 -3.13953 0.00018 0.00000 0.00154 0.00157 -3.13795 D51 1.82307 0.00021 0.00000 0.00322 0.00350 1.82657 D52 1.78918 0.00026 0.00000 -0.00629 -0.00610 1.78308 D53 3.11599 -0.00011 0.00000 0.00269 0.00252 3.11851 D54 0.00302 0.00001 0.00000 0.00104 0.00101 0.00402 D55 1.91650 -0.00032 0.00000 -0.03966 -0.03962 1.87688 D56 -0.02438 -0.00015 0.00000 0.00001 -0.00008 -0.02446 D57 -3.13116 -0.00015 0.00000 0.00356 0.00351 -3.12765 D58 -1.22310 -0.00011 0.00000 -0.03857 -0.03846 -1.26156 D59 3.11921 0.00007 0.00000 0.00110 0.00108 3.12028 D60 0.01242 0.00006 0.00000 0.00465 0.00467 0.01710 D61 -1.32439 0.00035 0.00000 -0.00987 -0.00986 -1.33424 D62 0.82335 0.00037 0.00000 -0.00820 -0.00824 0.81512 D63 2.83022 0.00028 0.00000 -0.00910 -0.00910 2.82112 D64 0.33817 0.00000 0.00000 -0.00307 -0.00306 0.33512 D65 2.48591 0.00001 0.00000 -0.00140 -0.00144 2.48447 D66 -1.79041 -0.00008 0.00000 -0.00230 -0.00230 -1.79271 D67 -2.83615 0.00000 0.00000 -0.00630 -0.00634 -2.84249 D68 -0.68841 0.00001 0.00000 -0.00464 -0.00472 -0.69314 D69 1.31845 -0.00008 0.00000 -0.00553 -0.00559 1.31286 D70 -0.46938 0.00008 0.00000 0.00495 0.00497 -0.46441 D71 1.65035 -0.00013 0.00000 0.00518 0.00494 1.65529 D72 -2.61947 -0.00020 0.00000 0.00387 0.00381 -2.61566 D73 -2.62878 0.00022 0.00000 0.00515 0.00502 -2.62375 D74 -0.50905 0.00001 0.00000 0.00537 0.00499 -0.50406 D75 1.50431 -0.00005 0.00000 0.00407 0.00387 1.50818 D76 1.64252 0.00007 0.00000 0.00488 0.00489 1.64741 D77 -2.52094 -0.00014 0.00000 0.00511 0.00486 -2.51608 D78 -0.50757 -0.00021 0.00000 0.00380 0.00374 -0.50384 D79 -0.58668 -0.00022 0.00000 -0.02116 -0.02119 -0.60786 D80 1.61433 -0.00056 0.00000 -0.02055 -0.02078 1.59355 D81 -2.61540 -0.00023 0.00000 -0.02074 -0.02094 -2.63634 D82 1.48430 -0.00039 0.00000 0.01583 0.01578 1.50008 D83 1.70561 -0.00046 0.00000 0.02742 0.02730 1.73291 D84 0.33919 -0.00016 0.00000 -0.00588 -0.00578 0.33341 D85 -2.82924 -0.00027 0.00000 -0.00430 -0.00431 -2.83355 D86 -0.65291 -0.00013 0.00000 0.01850 0.01833 -0.63458 D87 -0.43160 -0.00021 0.00000 0.03010 0.02985 -0.40175 D88 -1.79802 0.00010 0.00000 -0.00321 -0.00323 -1.80125 D89 1.31674 -0.00001 0.00000 -0.00163 -0.00176 1.31498 D90 -2.65495 -0.00009 0.00000 0.01659 0.01651 -2.63844 D91 -2.43364 -0.00017 0.00000 0.02819 0.02803 -2.40561 D92 2.48313 0.00014 0.00000 -0.00512 -0.00504 2.47808 D93 -0.68530 0.00003 0.00000 -0.00354 -0.00358 -0.68888 D94 -1.57478 -0.00004 0.00000 -0.03285 -0.03326 -1.60804 D95 0.60364 0.00026 0.00000 -0.03089 -0.03124 0.57240 D96 2.65479 0.00011 0.00000 -0.03024 -0.03067 2.62412 Item Value Threshold Converged? Maximum Force 0.002835 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.100784 0.001800 NO RMS Displacement 0.028810 0.001200 NO Predicted change in Energy=-5.172767D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.514225 0.055186 -0.102008 2 6 0 1.386280 0.536959 -0.803248 3 6 0 1.522451 -0.803069 -0.834456 4 1 0 3.749491 0.054493 0.969866 5 1 0 0.613883 1.245262 -1.018459 6 1 0 0.901479 -1.635834 -1.086439 7 1 0 4.363908 0.155841 -0.789014 8 8 0 2.809501 -1.180878 -0.419877 9 8 0 2.577136 1.140197 -0.367791 10 6 0 -1.186732 0.582729 1.565037 11 6 0 -1.108517 -0.852307 1.289247 12 6 0 -1.808062 -1.395442 0.281169 13 6 0 -2.721707 -0.585012 -0.590673 14 6 0 -2.449769 0.930474 -0.555807 15 6 0 -1.818985 1.409384 0.719410 16 1 0 -0.712215 0.935703 2.478227 17 1 0 -0.460946 -1.443198 1.933689 18 1 0 -1.777275 -2.460487 0.063417 19 1 0 -2.662300 -0.939126 -1.637829 20 1 0 -1.782101 1.210532 -1.398380 21 1 0 -1.888630 2.479823 0.899092 22 1 0 -3.399343 1.474608 -0.733539 23 1 0 -3.766754 -0.781813 -0.263946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291723 0.000000 3 C 2.289158 1.347290 0.000000 4 H 1.097390 2.993572 2.991771 0.000000 5 H 3.266213 1.069863 2.248336 3.899154 0.000000 6 H 3.264214 2.244161 1.068925 3.898303 2.896213 7 H 1.097300 3.001953 2.999241 1.865861 3.911799 8 O 1.457920 2.263514 1.403963 2.083533 3.326439 9 O 1.458090 1.404157 2.259738 2.083865 2.070935 10 C 5.015610 3.497322 3.875265 4.999956 3.218015 11 C 4.912116 3.540142 3.381498 4.952224 3.562579 12 C 5.529727 3.887666 3.562000 5.784722 3.811584 13 C 6.287726 4.263750 4.256743 6.687350 3.828717 14 C 6.044940 3.864111 4.342966 6.444055 3.114339 15 C 5.563427 3.654222 4.298214 5.736408 2.994324 16 H 5.029485 3.915451 4.357858 4.791503 3.752490 17 H 4.710754 3.850206 3.465005 4.571631 4.135004 18 H 5.861395 4.443407 3.800185 6.139374 4.540999 19 H 6.441806 4.389345 4.263340 6.992740 3.986044 20 H 5.573731 3.293405 3.910584 6.127277 2.426167 21 H 6.005990 4.171057 5.041631 6.138048 3.385811 22 H 7.085973 4.877113 5.424210 7.484927 4.029859 23 H 7.330720 5.346379 5.319928 7.662613 4.885520 6 7 8 9 10 6 H 0.000000 7 H 3.909856 0.000000 8 O 2.071675 2.083089 0.000000 9 O 3.321239 2.083012 2.333259 0.000000 10 C 4.038932 6.044286 4.797925 4.267704 0.000000 11 C 3.209031 5.939946 4.287182 4.505539 1.463389 12 C 3.044626 6.453292 4.675403 5.106914 2.438755 13 C 3.804930 7.127001 5.565833 5.577075 2.892551 14 C 4.254218 6.861533 5.668881 5.034790 2.492823 15 C 4.464904 6.486515 5.424972 4.536557 1.340965 16 H 4.682270 6.086877 5.028062 4.354476 1.087968 17 H 3.318808 5.766216 4.037811 4.604420 2.183358 18 H 3.029512 6.729482 4.786386 5.666724 3.444527 19 H 3.672868 7.161497 5.610924 5.778259 3.840793 20 H 3.924374 6.265550 5.268693 4.479956 3.087141 21 H 5.354033 6.880757 6.100234 4.831423 2.129580 22 H 5.319442 7.874661 6.760158 5.996991 3.312785 23 H 4.816456 8.201375 6.590198 6.629468 3.444367 11 12 13 14 15 11 C 0.000000 12 C 1.341857 0.000000 13 C 2.491572 1.500551 0.000000 14 C 2.895081 2.553861 1.540086 0.000000 15 C 2.438182 2.838878 2.551244 1.501140 0.000000 16 H 2.183509 3.385585 3.970993 3.496354 2.131374 17 H 1.088028 2.132563 3.495701 3.973327 3.384667 18 H 2.129821 1.087513 2.199361 3.512023 3.925298 19 H 3.315050 2.149535 1.107006 2.170563 3.432675 20 H 3.454325 3.100429 2.181567 1.110920 2.127425 21 H 3.444400 3.925048 3.508081 2.198202 1.087647 22 H 3.841104 3.434966 2.172933 1.108765 2.147754 23 H 3.079547 2.123716 1.112477 2.179807 3.092271 16 17 18 19 20 16 H 0.000000 17 H 2.453330 0.000000 18 H 4.301136 2.503101 0.000000 19 H 4.925418 4.225611 2.447866 0.000000 20 H 4.030915 4.459868 3.951361 2.335191 0.000000 21 H 2.502385 4.301019 5.011728 4.327094 2.626942 22 H 4.222146 4.925634 4.330267 2.680873 1.768396 23 H 4.449673 4.024351 2.623574 1.769780 3.032364 21 22 23 21 H 0.000000 22 H 2.440941 0.000000 23 H 3.939325 2.333869 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.398883 0.193253 0.274399 2 6 0 1.350034 0.509699 -0.702369 3 6 0 1.527007 -0.819234 -0.568925 4 1 0 3.512496 0.317636 1.358782 5 1 0 0.586728 1.158679 -1.077595 6 1 0 0.962183 -1.698869 -0.792119 7 1 0 4.316969 0.253771 -0.323533 8 8 0 2.769752 -1.097503 0.022061 9 8 0 2.466911 1.204286 -0.210644 10 6 0 -1.472375 0.705701 1.353562 11 6 0 -1.322856 -0.746322 1.249727 12 6 0 -1.889273 -1.422924 0.238805 13 6 0 -2.722224 -0.748998 -0.811752 14 6 0 -2.499238 0.771221 -0.916995 15 6 0 -2.029220 1.410015 0.357543 16 1 0 -1.113421 1.174030 2.267616 17 1 0 -0.734979 -1.237496 2.022354 18 1 0 -1.803920 -2.503092 0.145882 19 1 0 -2.535791 -1.211176 -1.800233 20 1 0 -1.749631 0.985781 -1.708321 21 1 0 -2.149058 2.489859 0.408052 22 1 0 -3.438050 1.253956 -1.256051 23 1 0 -3.791257 -0.951791 -0.580133 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0441600 0.5722158 0.5357715 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 348.8901130378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000883 0.001425 0.001493 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.581626102139E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 0.9984 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 -0.000074848 0.000076575 -0.000152308 2 6 0.001254969 -0.002717994 -0.000171784 3 6 -0.001211392 0.002548864 -0.000148411 4 1 0.000003373 0.000026198 0.000005040 5 1 0.000426721 -0.000574849 0.000770488 6 1 0.000426711 0.000167353 0.000393998 7 1 0.000025023 0.000024238 -0.000002335 8 8 -0.000367691 0.000126291 -0.000215917 9 8 -0.000195668 0.000347020 -0.000096841 10 6 0.000353435 -0.000338795 0.000558811 11 6 0.000006117 -0.000330645 -0.000022635 12 6 0.000232663 -0.000333857 -0.000022856 13 6 -0.000352222 -0.000311314 0.000006165 14 6 0.000181851 0.000458735 0.000329781 15 6 -0.000487612 0.001216574 -0.000605329 16 1 0.000007612 0.000054793 0.000021170 17 1 0.000015398 -0.000087126 -0.000001772 18 1 -0.000018205 -0.000000816 -0.000165982 19 1 -0.000177216 -0.000588156 -0.000408199 20 1 -0.000049240 -0.000021053 -0.000211837 21 1 -0.000022017 0.000129198 0.000105689 22 1 0.000045530 0.000081464 -0.000027374 23 1 -0.000023293 0.000047302 0.000062439 ------------------------------------------------------------------- Cartesian Forces: Max 0.002717994 RMS 0.000577514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002280665 RMS 0.000251734 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 41 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00341 -0.00016 0.00030 0.00516 0.00575 Eigenvalues --- 0.00698 0.00743 0.00879 0.01045 0.01315 Eigenvalues --- 0.01445 0.01501 0.01638 0.01703 0.01886 Eigenvalues --- 0.02053 0.02244 0.02323 0.02679 0.02974 Eigenvalues --- 0.03214 0.03339 0.04050 0.04642 0.04757 Eigenvalues --- 0.05057 0.05650 0.05705 0.05753 0.05926 Eigenvalues --- 0.06859 0.07259 0.08577 0.08669 0.08902 Eigenvalues --- 0.10070 0.10185 0.11024 0.13064 0.19674 Eigenvalues --- 0.20854 0.21434 0.22834 0.23101 0.23640 Eigenvalues --- 0.24016 0.25062 0.25234 0.26276 0.26522 Eigenvalues --- 0.26736 0.27645 0.28437 0.29603 0.30364 Eigenvalues --- 0.31971 0.32461 0.33172 0.38981 0.42143 Eigenvalues --- 0.57707 0.58548 0.67641 Eigenvectors required to have negative eigenvalues: D33 D13 D14 R12 D19 1 -0.42697 0.34202 0.29976 -0.27904 -0.16892 D12 R14 D11 D18 D20 1 0.16364 -0.16062 0.15306 -0.14332 -0.13738 RFO step: Lambda0=1.113386593D-04 Lambda=-2.42840764D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.02948216 RMS(Int)= 0.00223359 Iteration 2 RMS(Cart)= 0.00207943 RMS(Int)= 0.00032284 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00032283 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07377 0.00001 0.00000 0.00000 0.00000 2.07376 R2 2.07360 0.00002 0.00000 0.00001 0.00001 2.07361 R3 2.75507 -0.00014 0.00000 -0.00033 -0.00036 2.75471 R4 2.75539 -0.00040 0.00000 -0.00034 -0.00034 2.75505 R5 2.54601 -0.00228 0.00000 -0.00035 -0.00009 2.54592 R6 2.02175 -0.00051 0.00000 -0.00071 -0.00062 2.02113 R7 2.65347 -0.00008 0.00000 0.00031 0.00034 2.65381 R8 6.90548 0.00018 0.00000 0.08350 0.08361 6.98909 R9 2.01997 -0.00020 0.00000 -0.00116 -0.00109 2.01889 R10 2.65311 -0.00027 0.00000 0.00004 0.00002 2.65313 R11 5.65845 0.00008 0.00000 0.08222 0.08130 5.73975 R12 4.58479 0.00019 0.00000 0.06373 0.06439 4.64918 R13 5.75351 -0.00021 0.00000 0.06883 0.06958 5.82309 R14 6.94071 -0.00002 0.00000 0.23261 0.23177 7.17248 R15 2.76540 0.00037 0.00000 0.00028 0.00031 2.76572 R16 2.53406 0.00080 0.00000 0.00012 0.00012 2.53417 R17 2.05596 0.00004 0.00000 -0.00005 -0.00005 2.05591 R18 2.53574 0.00012 0.00000 0.00042 0.00041 2.53615 R19 2.05607 0.00006 0.00000 0.00005 0.00005 2.05613 R20 2.83563 0.00023 0.00000 -0.00088 -0.00054 2.83509 R21 2.05510 0.00003 0.00000 -0.00007 -0.00007 2.05503 R22 2.91034 0.00090 0.00000 0.00029 0.00016 2.91050 R23 2.09194 0.00047 0.00000 0.00001 -0.00018 2.09176 R24 2.10228 0.00003 0.00000 0.00004 0.00004 2.10231 R25 2.83674 0.00010 0.00000 0.00134 0.00154 2.83828 R26 2.09933 0.00009 0.00000 -0.00083 -0.00016 2.09918 R27 2.09526 0.00001 0.00000 -0.00016 -0.00016 2.09510 R28 2.05535 0.00015 0.00000 -0.00008 -0.00008 2.05527 A1 2.03262 -0.00001 0.00000 -0.00001 -0.00001 2.03261 A2 1.89236 0.00010 0.00000 0.00002 -0.00001 1.89236 A3 1.89262 0.00007 0.00000 0.00033 0.00030 1.89292 A4 1.89185 0.00012 0.00000 0.00013 0.00015 1.89199 A5 1.89154 0.00007 0.00000 -0.00015 -0.00012 1.89142 A6 1.85511 -0.00038 0.00000 -0.00035 -0.00034 1.85477 A7 2.38444 -0.00024 0.00000 0.00147 0.00162 2.38606 A8 1.92704 0.00051 0.00000 -0.00082 -0.00098 1.92607 A9 1.91321 0.00002 0.00000 0.01411 0.01388 1.92709 A10 1.97170 -0.00027 0.00000 -0.00064 -0.00064 1.97106 A11 2.10843 -0.00029 0.00000 -0.01682 -0.01612 2.09232 A12 2.37693 0.00052 0.00000 -0.00001 -0.00005 2.37687 A13 1.93207 0.00003 0.00000 0.00046 0.00051 1.93258 A14 1.97416 -0.00055 0.00000 -0.00043 -0.00044 1.97372 A15 2.39646 0.00023 0.00000 0.05612 0.05512 2.45158 A16 0.78028 -0.00001 0.00000 -0.01267 -0.01229 0.76799 A17 1.92793 0.00006 0.00000 -0.00768 -0.00847 1.91947 A18 2.03900 0.00006 0.00000 -0.04086 -0.04055 1.99845 A19 0.62485 0.00010 0.00000 -0.02319 -0.02302 0.60182 A20 1.85392 0.00007 0.00000 0.00004 0.00004 1.85396 A21 1.85657 -0.00023 0.00000 0.00066 0.00075 1.85732 A22 2.10700 -0.00012 0.00000 0.00018 0.00012 2.10712 A23 2.04095 0.00010 0.00000 -0.00011 -0.00008 2.04086 A24 2.13524 0.00001 0.00000 -0.00006 -0.00003 2.13520 A25 2.10672 0.00018 0.00000 0.00075 0.00080 2.10752 A26 2.04064 -0.00002 0.00000 -0.00038 -0.00041 2.04024 A27 2.13582 -0.00016 0.00000 -0.00037 -0.00039 2.13543 A28 1.47612 -0.00017 0.00000 -0.03112 -0.03083 1.44529 A29 1.90024 -0.00010 0.00000 0.05491 0.05461 1.95486 A30 1.37713 0.00021 0.00000 -0.01878 -0.01849 1.35864 A31 2.13566 0.00013 0.00000 -0.00085 -0.00069 2.13497 A32 2.13183 -0.00006 0.00000 0.00104 0.00058 2.13241 A33 2.01510 -0.00006 0.00000 -0.00022 0.00008 2.01518 A34 1.99412 -0.00029 0.00000 0.00035 -0.00005 1.99407 A35 1.92214 0.00000 0.00000 -0.00020 0.00017 1.92232 A36 1.88156 0.00005 0.00000 -0.00039 -0.00028 1.88128 A37 1.90362 0.00015 0.00000 0.00041 0.00028 1.90390 A38 1.91060 0.00017 0.00000 -0.00073 -0.00044 1.91015 A39 1.84589 -0.00007 0.00000 0.00056 0.00034 1.84623 A40 1.99036 0.00026 0.00000 0.00018 0.00048 1.99085 A41 1.91455 -0.00016 0.00000 -0.00018 -0.00045 1.91410 A42 1.90505 0.00003 0.00000 0.00004 -0.00001 1.90504 A43 1.88739 -0.00008 0.00000 -0.00005 -0.00019 1.88719 A44 1.91716 -0.00013 0.00000 0.00010 -0.00003 1.91713 A45 1.84359 0.00006 0.00000 -0.00012 0.00017 1.84376 A46 1.26823 -0.00009 0.00000 -0.01980 -0.01972 1.24850 A47 1.50919 -0.00002 0.00000 0.00663 0.00612 1.51532 A48 1.93903 0.00004 0.00000 0.01411 0.01430 1.95333 A49 1.51990 -0.00020 0.00000 -0.02103 -0.02147 1.49844 A50 1.40087 0.00003 0.00000 -0.00590 -0.00580 1.39507 A51 1.77404 0.00013 0.00000 0.02853 0.02870 1.80275 A52 2.13786 -0.00018 0.00000 -0.00106 -0.00118 2.13667 A53 2.13261 0.00008 0.00000 0.00075 0.00095 2.13356 A54 2.01243 0.00010 0.00000 0.00030 0.00022 2.01264 A55 1.54153 -0.00018 0.00000 -0.02051 -0.02083 1.52071 A56 2.06959 -0.00004 0.00000 -0.00210 -0.00317 2.06642 D1 2.02152 -0.00008 0.00000 0.00023 0.00026 2.02178 D2 -2.04019 0.00005 0.00000 0.00031 0.00033 -2.03985 D3 -0.01008 -0.00001 0.00000 0.00001 0.00009 -0.01000 D4 -2.02006 0.00003 0.00000 0.00078 0.00077 -2.01929 D5 2.04169 -0.00004 0.00000 0.00067 0.00067 2.04235 D6 0.01138 -0.00002 0.00000 0.00078 0.00073 0.01211 D7 -0.00107 0.00011 0.00000 -0.00108 -0.00028 -0.00135 D8 -3.13415 0.00005 0.00000 -0.00349 -0.00264 -3.13680 D9 3.13536 0.00002 0.00000 0.00381 0.00380 3.13916 D10 0.00227 -0.00004 0.00000 0.00140 0.00144 0.00370 D11 0.77117 -0.00004 0.00000 0.01527 0.01467 0.78583 D12 -2.36192 -0.00011 0.00000 0.01286 0.01230 -2.34962 D13 0.24130 -0.00018 0.00000 0.04687 0.04718 0.28847 D14 -2.89503 -0.00009 0.00000 0.04189 0.04302 -2.85201 D15 -0.00865 0.00003 0.00000 -0.00134 -0.00133 -0.00998 D16 3.12909 -0.00003 0.00000 0.00231 0.00172 3.13080 D17 2.25531 0.00034 0.00000 0.00277 0.00295 2.25825 D18 0.91803 0.00015 0.00000 -0.04485 -0.04501 0.87302 D19 -1.27523 0.00031 0.00000 -0.04679 -0.04702 -1.32226 D20 2.98690 0.00021 0.00000 -0.05143 -0.05157 2.93532 D21 -1.35196 -0.00037 0.00000 -0.04257 -0.04280 -1.39475 D22 2.73797 -0.00020 0.00000 -0.04451 -0.04482 2.69315 D23 0.71691 -0.00031 0.00000 -0.04915 -0.04937 0.66755 D24 -0.84366 -0.00009 0.00000 0.03855 0.03907 -0.80459 D25 -0.16973 0.00004 0.00000 0.01135 0.01164 -0.15809 D26 2.28928 -0.00002 0.00000 0.04100 0.04148 2.33076 D27 2.96321 0.00011 0.00000 0.01381 0.01405 2.97726 D28 0.00510 0.00003 0.00000 -0.00085 -0.00092 0.00417 D29 -3.13009 -0.00002 0.00000 -0.00267 -0.00270 -3.13280 D30 2.40279 -0.00007 0.00000 0.02135 0.02162 2.42441 D31 0.24429 0.00008 0.00000 0.01635 0.01633 0.26063 D32 -1.74612 -0.00002 0.00000 0.01965 0.01973 -1.72639 D33 1.16113 0.00023 0.00000 -0.09271 -0.09381 1.06732 D34 -0.37559 -0.00012 0.00000 -0.02535 -0.02502 -0.40061 D35 -0.61420 -0.00018 0.00000 -0.05354 -0.05313 -0.66732 D36 1.52206 -0.00011 0.00000 -0.05942 -0.05961 1.46245 D37 -2.78333 -0.00011 0.00000 -0.06869 -0.06895 -2.85227 D38 -2.49606 -0.00019 0.00000 0.00484 0.00506 -2.49099 D39 -0.35980 -0.00012 0.00000 -0.00105 -0.00142 -0.36122 D40 1.61800 -0.00012 0.00000 -0.01032 -0.01075 1.60725 D41 -1.07057 0.00003 0.00000 -0.03874 -0.03899 -1.10956 D42 0.46876 0.00011 0.00000 -0.00795 -0.00796 0.46080 D43 -0.14933 -0.00005 0.00000 0.00030 0.00030 -0.14903 D44 2.98928 -0.00014 0.00000 0.00056 0.00043 2.98971 D45 2.99190 0.00005 0.00000 -0.00024 -0.00002 2.99188 D46 -0.15268 -0.00004 0.00000 0.00002 0.00011 -0.15257 D47 -1.31541 0.00009 0.00000 0.00547 0.00608 -1.30933 D48 -1.35890 0.00014 0.00000 0.02059 0.02086 -1.33804 D49 -0.02346 0.00009 0.00000 -0.00033 -0.00028 -0.02374 D50 -3.13795 0.00011 0.00000 0.00004 0.00035 -3.13761 D51 1.82657 -0.00002 0.00000 0.00604 0.00642 1.83298 D52 1.78308 0.00004 0.00000 0.02116 0.02119 1.80427 D53 3.11851 -0.00002 0.00000 0.00024 0.00005 3.11857 D54 0.00402 0.00000 0.00000 0.00061 0.00068 0.00471 D55 1.87688 -0.00028 0.00000 0.04464 0.04443 1.92131 D56 -0.02446 -0.00007 0.00000 -0.00074 -0.00090 -0.02536 D57 -3.12765 -0.00012 0.00000 0.00021 0.00011 -3.12753 D58 -1.26156 -0.00018 0.00000 0.04437 0.04429 -1.21727 D59 3.12028 0.00003 0.00000 -0.00102 -0.00103 3.11925 D60 0.01710 -0.00002 0.00000 -0.00007 -0.00003 0.01707 D61 -1.33424 0.00025 0.00000 0.00368 0.00386 -1.33038 D62 0.81512 0.00025 0.00000 0.00432 0.00432 0.81944 D63 2.82112 0.00019 0.00000 0.00467 0.00466 2.82578 D64 0.33512 0.00003 0.00000 0.00121 0.00140 0.33652 D65 2.48447 0.00002 0.00000 0.00185 0.00186 2.48634 D66 -1.79271 -0.00004 0.00000 0.00220 0.00221 -1.79051 D67 -2.84249 0.00008 0.00000 0.00035 0.00047 -2.84202 D68 -0.69314 0.00007 0.00000 0.00099 0.00093 -0.69220 D69 1.31286 0.00001 0.00000 0.00134 0.00127 1.31414 D70 -0.46441 -0.00003 0.00000 -0.00135 -0.00154 -0.46594 D71 1.65529 -0.00007 0.00000 -0.00142 -0.00178 1.65350 D72 -2.61566 -0.00008 0.00000 -0.00164 -0.00183 -2.61749 D73 -2.62375 0.00006 0.00000 -0.00166 -0.00194 -2.62569 D74 -0.50406 0.00002 0.00000 -0.00173 -0.00219 -0.50625 D75 1.50818 0.00001 0.00000 -0.00195 -0.00223 1.50594 D76 1.64741 -0.00004 0.00000 -0.00216 -0.00226 1.64515 D77 -2.51608 -0.00008 0.00000 -0.00223 -0.00251 -2.51858 D78 -0.50384 -0.00008 0.00000 -0.00245 -0.00255 -0.50639 D79 -0.60786 -0.00017 0.00000 0.02480 0.02460 -0.58326 D80 1.59355 -0.00042 0.00000 0.02540 0.02485 1.61840 D81 -2.63634 -0.00018 0.00000 0.02506 0.02465 -2.61168 D82 1.50008 -0.00010 0.00000 -0.01859 -0.01867 1.48141 D83 1.73291 -0.00021 0.00000 -0.02863 -0.02898 1.70393 D84 0.33341 -0.00004 0.00000 0.00070 0.00084 0.33426 D85 -2.83355 -0.00006 0.00000 0.00036 0.00027 -2.83328 D86 -0.63458 -0.00001 0.00000 -0.01845 -0.01828 -0.65286 D87 -0.40175 -0.00012 0.00000 -0.02849 -0.02859 -0.43034 D88 -1.80125 0.00005 0.00000 0.00084 0.00124 -1.80001 D89 1.31498 0.00003 0.00000 0.00050 0.00066 1.31563 D90 -2.63844 0.00003 0.00000 -0.01833 -0.01836 -2.65680 D91 -2.40561 -0.00008 0.00000 -0.02837 -0.02867 -2.43428 D92 2.47808 0.00009 0.00000 0.00096 0.00116 2.47924 D93 -0.68888 0.00008 0.00000 0.00062 0.00058 -0.68830 D94 -1.60804 -0.00002 0.00000 0.04215 0.04183 -1.56622 D95 0.57240 0.00015 0.00000 0.04223 0.04201 0.61441 D96 2.62412 0.00000 0.00000 0.04226 0.04197 2.66609 Item Value Threshold Converged? Maximum Force 0.002281 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.119952 0.001800 NO RMS Displacement 0.031033 0.001200 NO Predicted change in Energy=-3.892845D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.538062 0.076493 -0.099863 2 6 0 1.400340 0.494872 -0.814046 3 6 0 1.563069 -0.842463 -0.803193 4 1 0 3.773509 0.114546 0.971295 5 1 0 0.616001 1.181787 -1.052518 6 1 0 0.959637 -1.694338 -1.030233 7 1 0 4.385525 0.171513 -0.790414 8 8 0 2.857096 -1.182159 -0.377461 9 8 0 2.580229 1.133914 -0.399735 10 6 0 -1.188709 0.577806 1.557669 11 6 0 -1.111987 -0.853915 1.263935 12 6 0 -1.822669 -1.387122 0.258062 13 6 0 -2.748531 -0.568232 -0.592227 14 6 0 -2.477903 0.947197 -0.543655 15 6 0 -1.832467 1.413622 0.729815 16 1 0 -0.703655 0.920525 2.469197 17 1 0 -0.455900 -1.451148 1.893799 18 1 0 -1.793075 -2.449485 0.027594 19 1 0 -2.703002 -0.910494 -1.643908 20 1 0 -1.820260 1.236916 -1.390725 21 1 0 -1.901518 2.481869 0.922066 22 1 0 -3.429980 1.492026 -0.704524 23 1 0 -3.788794 -0.769701 -0.253242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292369 0.000000 3 C 2.289051 1.347243 0.000000 4 H 1.097388 2.993997 2.991775 0.000000 5 H 3.266140 1.069537 2.248707 3.899318 0.000000 6 H 3.263390 2.243569 1.068349 3.898212 2.896667 7 H 1.097308 3.002740 2.999095 1.865858 3.911351 8 O 1.457731 2.263885 1.403976 2.083362 3.326627 9 O 1.457912 1.404338 2.259083 2.083927 2.070413 10 C 5.033994 3.512134 3.893984 5.018172 3.230302 11 C 4.934426 3.528317 3.380691 4.989151 3.534965 12 C 5.568457 3.883182 3.589726 5.837886 3.776774 13 C 6.338718 4.288651 4.325459 6.741498 3.820276 14 C 6.094827 3.913884 4.427154 6.486026 3.144236 15 C 5.596326 3.698467 4.355422 5.759590 3.037344 16 H 5.030370 3.922711 4.353699 4.789396 3.769911 17 H 4.718062 3.816418 3.423521 4.603293 4.094155 18 H 5.900664 4.424421 3.812667 6.200943 4.489591 19 H 6.504545 4.416011 4.348654 7.059405 3.967766 20 H 5.632453 3.354915 4.014464 6.174877 2.460242 21 H 6.034832 4.226643 5.102064 6.149193 3.453563 22 H 7.136033 4.933387 5.512723 7.523036 4.072753 23 H 7.377153 5.370359 5.380536 7.711667 4.883581 6 7 8 9 10 6 H 0.000000 7 H 3.908405 0.000000 8 O 2.070940 2.083039 0.000000 9 O 3.320069 2.082773 2.332669 0.000000 10 C 4.058974 6.062232 4.817754 4.283174 0.000000 11 C 3.203302 5.957726 4.307615 4.511288 1.463555 12 C 3.081446 6.486164 4.727166 5.116036 2.439637 13 C 3.900060 7.175044 5.643234 5.597324 2.892837 14 C 4.362471 6.911529 5.746651 5.063623 2.492797 15 C 4.533545 6.520534 5.473221 4.563552 1.341028 16 H 4.674405 6.089815 5.020328 4.365799 1.087941 17 H 3.257737 5.768659 4.025782 4.600100 2.183265 18 H 3.044120 6.761204 4.836764 5.670022 3.445415 19 H 3.795515 7.221248 5.708974 5.800009 3.841643 20 H 4.055864 6.325127 5.362489 4.511870 3.086473 21 H 5.425715 6.913555 6.144776 4.863146 2.130150 22 H 5.433943 7.926743 6.839998 6.028578 3.313097 23 H 4.899618 8.245843 6.659835 6.649034 3.443199 11 12 13 14 15 11 C 0.000000 12 C 1.342072 0.000000 13 C 2.491029 1.500264 0.000000 14 C 2.894324 2.553650 1.540170 0.000000 15 C 2.438462 2.840214 2.552394 1.501954 0.000000 16 H 2.183581 3.386228 3.971175 3.496562 2.131387 17 H 1.088057 2.132556 3.495143 3.972624 3.384775 18 H 2.130320 1.087477 2.199133 3.511804 3.926609 19 H 3.315130 2.149338 1.106910 2.170770 3.434227 20 H 3.452600 3.099045 2.181248 1.110837 2.127925 21 H 3.444951 3.926348 3.509078 2.199040 1.087602 22 H 3.840750 3.435042 2.172935 1.108678 2.148377 23 H 3.078021 2.123273 1.112496 2.179567 3.092008 16 17 18 19 20 16 H 0.000000 17 H 2.453017 0.000000 18 H 4.301770 2.503486 0.000000 19 H 4.926221 4.225773 2.447525 0.000000 20 H 4.030622 4.458169 3.949927 2.335531 0.000000 21 H 2.503255 4.301476 5.012992 4.328363 2.627835 22 H 4.222792 4.925313 4.330238 2.680120 1.768375 23 H 4.448215 4.022728 2.623630 1.769948 3.032409 21 22 23 21 H 0.000000 22 H 2.441676 0.000000 23 H 3.939018 2.334055 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.418204 0.228642 0.263786 2 6 0 1.357889 0.480340 -0.709200 3 6 0 1.562394 -0.840942 -0.543501 4 1 0 3.534778 0.382873 1.344010 5 1 0 0.581846 1.105296 -1.097910 6 1 0 1.015484 -1.736685 -0.743258 7 1 0 4.331937 0.291756 -0.340525 8 8 0 2.813123 -1.079885 0.047880 9 8 0 2.464249 1.208258 -0.242009 10 6 0 -1.474302 0.684510 1.357706 11 6 0 -1.319129 -0.764535 1.222868 12 6 0 -1.898663 -1.425322 0.208640 13 6 0 -2.753343 -0.735960 -0.813658 14 6 0 -2.539583 0.787205 -0.893664 15 6 0 -2.051683 1.405257 0.385332 16 1 0 -1.102449 1.136717 2.274685 17 1 0 -0.715887 -1.267175 1.976074 18 1 0 -1.809325 -2.502975 0.093355 19 1 0 -2.582852 -1.178395 -1.813875 20 1 0 -1.803889 1.020069 -1.692718 21 1 0 -2.176275 2.483247 0.458084 22 1 0 -3.486021 1.271264 -1.208482 23 1 0 -3.817025 -0.948153 -0.566268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0572629 0.5640413 0.5279181 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 348.2770897238 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002365 -0.001028 -0.001712 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.581786130560E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9984 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 -0.000078835 0.000083330 -0.000166160 2 6 0.001768169 -0.002719801 -0.000131381 3 6 -0.001277337 0.002554256 -0.000255881 4 1 0.000002583 0.000038577 0.000013759 5 1 0.000221682 -0.000521104 0.000820782 6 1 0.000233426 -0.000039767 0.000374474 7 1 0.000040630 0.000027253 -0.000002708 8 8 -0.000408233 0.000031773 -0.000228894 9 8 -0.000299070 0.000573614 -0.000026731 10 6 0.000273821 -0.000370506 0.000433737 11 6 -0.000025379 -0.000406826 -0.000165107 12 6 0.000416255 -0.000169265 0.000312459 13 6 -0.000457074 -0.000135900 0.000045450 14 6 0.000384427 0.000598237 0.000631533 15 6 -0.000641716 0.000803744 -0.001010102 16 1 0.000017733 0.000044985 0.000020019 17 1 0.000021422 -0.000071966 0.000003737 18 1 0.000019109 0.000017705 -0.000142543 19 1 -0.000184021 -0.000564230 -0.000458227 20 1 -0.000004914 0.000035448 -0.000190397 21 1 -0.000018320 0.000070132 0.000099382 22 1 0.000048663 0.000093341 -0.000008714 23 1 -0.000053020 0.000026971 0.000031513 ------------------------------------------------------------------- Cartesian Forces: Max 0.002719801 RMS 0.000606754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002197975 RMS 0.000245065 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00203 -0.00020 0.00004 0.00457 0.00555 Eigenvalues --- 0.00600 0.00724 0.00865 0.01043 0.01305 Eigenvalues --- 0.01436 0.01496 0.01637 0.01700 0.01950 Eigenvalues --- 0.02064 0.02247 0.02326 0.02678 0.02973 Eigenvalues --- 0.03218 0.03344 0.04042 0.04630 0.04783 Eigenvalues --- 0.05056 0.05649 0.05701 0.05730 0.05919 Eigenvalues --- 0.06862 0.07259 0.08578 0.08708 0.08904 Eigenvalues --- 0.10060 0.10187 0.11030 0.13130 0.19789 Eigenvalues --- 0.20852 0.21433 0.22851 0.23107 0.23678 Eigenvalues --- 0.24026 0.25067 0.25248 0.26274 0.26519 Eigenvalues --- 0.26732 0.27641 0.28442 0.29630 0.30332 Eigenvalues --- 0.31984 0.32450 0.33159 0.39027 0.42131 Eigenvalues --- 0.57879 0.58523 0.67595 Eigenvectors required to have negative eigenvalues: D33 R12 D13 D14 R14 1 -0.41036 -0.39018 0.34059 0.31193 -0.26061 D19 D12 D18 D11 D20 1 -0.15685 0.14850 -0.13303 0.12879 -0.12434 RFO step: Lambda0=8.239456584D-05 Lambda=-3.19067488D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.533 Iteration 1 RMS(Cart)= 0.03147148 RMS(Int)= 0.00335955 Iteration 2 RMS(Cart)= 0.00345488 RMS(Int)= 0.00025732 Iteration 3 RMS(Cart)= 0.00000608 RMS(Int)= 0.00025725 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07376 0.00002 0.00000 0.00013 0.00013 2.07389 R2 2.07361 0.00004 0.00000 -0.00003 -0.00003 2.07358 R3 2.75471 -0.00002 0.00000 0.00106 0.00103 2.75574 R4 2.75505 -0.00034 0.00000 0.00133 0.00134 2.75639 R5 2.54592 -0.00220 0.00000 -0.00656 -0.00639 2.53953 R6 2.02113 -0.00041 0.00000 -0.00058 -0.00054 2.02059 R7 2.65381 -0.00008 0.00000 -0.00161 -0.00157 2.65224 R8 6.98909 0.00021 0.00000 0.02739 0.02735 7.01644 R9 2.01889 0.00002 0.00000 0.00029 0.00036 2.01925 R10 2.65313 -0.00029 0.00000 0.00144 0.00142 2.65455 R11 5.73975 0.00000 0.00000 0.01714 0.01634 5.75609 R12 4.64918 0.00016 0.00000 -0.24999 -0.24962 4.39957 R13 5.82309 -0.00025 0.00000 0.00865 0.00880 5.83189 R14 7.17248 -0.00002 0.00000 0.09141 0.09119 7.26367 R15 2.76572 0.00023 0.00000 0.00103 0.00108 2.76680 R16 2.53417 0.00071 0.00000 0.00177 0.00171 2.53588 R17 2.05591 0.00004 0.00000 -0.00011 -0.00011 2.05580 R18 2.53615 -0.00016 0.00000 -0.00074 -0.00066 2.53549 R19 2.05613 0.00005 0.00000 0.00003 0.00003 2.05615 R20 2.83509 0.00037 0.00000 0.00436 0.00442 2.83951 R21 2.05503 0.00001 0.00000 -0.00051 -0.00051 2.05452 R22 2.91050 0.00080 0.00000 0.00300 0.00288 2.91338 R23 2.09176 0.00052 0.00000 0.00266 0.00267 2.09443 R24 2.10231 0.00005 0.00000 -0.00005 -0.00005 2.10226 R25 2.83828 -0.00036 0.00000 -0.00232 -0.00186 2.83643 R26 2.09918 0.00011 0.00000 0.00182 0.00274 2.10192 R27 2.09510 0.00001 0.00000 -0.00064 -0.00064 2.09446 R28 2.05527 0.00009 0.00000 -0.00032 -0.00032 2.05495 A1 2.03261 -0.00002 0.00000 -0.00007 -0.00007 2.03254 A2 1.89236 0.00008 0.00000 -0.00003 -0.00005 1.89231 A3 1.89292 0.00004 0.00000 -0.00101 -0.00103 1.89188 A4 1.89199 0.00012 0.00000 0.00028 0.00029 1.89229 A5 1.89142 0.00006 0.00000 0.00054 0.00056 1.89197 A6 1.85477 -0.00032 0.00000 0.00034 0.00034 1.85511 A7 2.38606 -0.00034 0.00000 -0.00758 -0.00727 2.37879 A8 1.92607 0.00064 0.00000 0.00647 0.00630 1.93236 A9 1.92709 -0.00005 0.00000 0.00446 0.00426 1.93135 A10 1.97106 -0.00030 0.00000 0.00110 0.00083 1.97189 A11 2.09232 -0.00033 0.00000 -0.02063 -0.01997 2.07234 A12 2.37687 0.00055 0.00000 0.00674 0.00657 2.38345 A13 1.93258 -0.00004 0.00000 -0.00281 -0.00271 1.92987 A14 1.97372 -0.00051 0.00000 -0.00391 -0.00385 1.96987 A15 2.45158 0.00031 0.00000 0.04056 0.04030 2.49188 A16 0.76799 -0.00007 0.00000 0.00434 0.00320 0.77120 A17 1.91947 0.00000 0.00000 -0.00958 -0.01000 1.90947 A18 1.99845 0.00001 0.00000 -0.03341 -0.03353 1.96493 A19 0.60182 0.00013 0.00000 -0.00745 -0.00743 0.59439 A20 1.85396 0.00005 0.00000 0.00008 0.00004 1.85400 A21 1.85732 -0.00034 0.00000 -0.00405 -0.00395 1.85337 A22 2.10712 -0.00006 0.00000 -0.00044 -0.00072 2.10640 A23 2.04086 0.00006 0.00000 0.00059 0.00072 2.04159 A24 2.13520 -0.00001 0.00000 -0.00014 -0.00001 2.13520 A25 2.10752 0.00007 0.00000 -0.00174 -0.00177 2.10575 A26 2.04024 0.00002 0.00000 0.00067 0.00069 2.04092 A27 2.13543 -0.00009 0.00000 0.00107 0.00109 2.13651 A28 1.44529 -0.00014 0.00000 0.00569 0.00577 1.45106 A29 1.95486 -0.00012 0.00000 0.01691 0.01666 1.97152 A30 1.35864 0.00017 0.00000 -0.02006 -0.01986 1.33878 A31 2.13497 0.00016 0.00000 -0.00203 -0.00218 2.13279 A32 2.13241 -0.00009 0.00000 0.00116 0.00118 2.13360 A33 2.01518 -0.00006 0.00000 0.00080 0.00092 2.01610 A34 1.99407 -0.00030 0.00000 -0.00951 -0.00993 1.98414 A35 1.92232 0.00001 0.00000 0.00291 0.00321 1.92552 A36 1.88128 0.00007 0.00000 0.00159 0.00164 1.88292 A37 1.90390 0.00017 0.00000 0.00595 0.00594 1.90983 A38 1.91015 0.00017 0.00000 0.00128 0.00151 1.91166 A39 1.84623 -0.00009 0.00000 -0.00175 -0.00188 1.84436 A40 1.99085 0.00020 0.00000 -0.00421 -0.00475 1.98610 A41 1.91410 -0.00010 0.00000 0.00031 0.00000 1.91410 A42 1.90504 0.00002 0.00000 0.00078 0.00103 1.90607 A43 1.88719 -0.00006 0.00000 -0.00103 -0.00032 1.88687 A44 1.91713 -0.00011 0.00000 0.00278 0.00283 1.91996 A45 1.84376 0.00005 0.00000 0.00182 0.00167 1.84543 A46 1.24850 -0.00009 0.00000 0.02613 0.02618 1.27468 A47 1.51532 0.00006 0.00000 -0.04573 -0.04616 1.46915 A48 1.95333 -0.00001 0.00000 0.01675 0.01688 1.97021 A49 1.49844 -0.00020 0.00000 0.02549 0.02503 1.52346 A50 1.39507 0.00010 0.00000 -0.05845 -0.05830 1.33676 A51 1.80275 0.00009 0.00000 0.02868 0.02872 1.83147 A52 2.13667 -0.00009 0.00000 -0.00421 -0.00428 2.13240 A53 2.13356 0.00004 0.00000 -0.00063 -0.00101 2.13256 A54 2.01264 0.00004 0.00000 0.00479 0.00522 2.01787 A55 1.52071 -0.00017 0.00000 -0.02072 -0.02078 1.49993 A56 2.06642 -0.00004 0.00000 0.06430 0.06481 2.13124 D1 2.02178 -0.00008 0.00000 -0.00213 -0.00211 2.01967 D2 -2.03985 0.00003 0.00000 -0.00205 -0.00203 -2.04188 D3 -0.01000 -0.00001 0.00000 -0.00112 -0.00106 -0.01106 D4 -2.01929 0.00000 0.00000 -0.00159 -0.00160 -2.02089 D5 2.04235 -0.00004 0.00000 -0.00119 -0.00120 2.04116 D6 0.01211 -0.00004 0.00000 -0.00195 -0.00199 0.01012 D7 -0.00135 0.00014 0.00000 0.01864 0.01919 0.01785 D8 -3.13680 0.00011 0.00000 0.01314 0.01373 -3.12306 D9 3.13916 -0.00005 0.00000 0.00013 0.00009 3.13924 D10 0.00370 -0.00008 0.00000 -0.00537 -0.00537 -0.00167 D11 0.78583 -0.00012 0.00000 0.01906 0.01845 0.80429 D12 -2.34962 -0.00014 0.00000 0.01357 0.01299 -2.33662 D13 0.28847 -0.00019 0.00000 0.00320 0.00332 0.29179 D14 -2.85201 0.00001 0.00000 0.02205 0.02273 -2.82928 D15 -0.00998 0.00007 0.00000 0.00446 0.00449 -0.00548 D16 3.13080 -0.00007 0.00000 -0.00933 -0.00985 3.12095 D17 2.25825 0.00035 0.00000 -0.00189 -0.00165 2.25660 D18 0.87302 0.00020 0.00000 -0.04643 -0.04661 0.82641 D19 -1.32226 0.00029 0.00000 -0.05437 -0.05415 -1.37641 D20 2.93532 0.00022 0.00000 -0.04260 -0.04233 2.89299 D21 -1.39475 -0.00039 0.00000 -0.04096 -0.04138 -1.43613 D22 2.69315 -0.00030 0.00000 -0.04891 -0.04892 2.64423 D23 0.66755 -0.00037 0.00000 -0.03714 -0.03710 0.63044 D24 -0.80459 -0.00010 0.00000 0.02345 0.02375 -0.78084 D25 -0.15809 0.00003 0.00000 0.01264 0.01267 -0.14543 D26 2.33076 -0.00007 0.00000 0.02904 0.02930 2.36006 D27 2.97726 0.00006 0.00000 0.01823 0.01821 2.99547 D28 0.00417 0.00006 0.00000 0.00396 0.00392 0.00809 D29 -3.13280 0.00003 0.00000 -0.00022 -0.00020 -3.13299 D30 2.42441 0.00003 0.00000 -0.00471 -0.00516 2.41926 D31 0.26063 0.00009 0.00000 -0.00574 -0.00580 0.25483 D32 -1.72639 0.00003 0.00000 0.00239 0.00285 -1.72354 D33 1.06732 0.00017 0.00000 -0.02668 -0.02739 1.03993 D34 -0.40061 -0.00006 0.00000 -0.00049 -0.00074 -0.40135 D35 -0.66732 -0.00018 0.00000 -0.05434 -0.05437 -0.72170 D36 1.46245 -0.00008 0.00000 -0.05252 -0.05247 1.40998 D37 -2.85227 -0.00008 0.00000 -0.05971 -0.05972 -2.91199 D38 -2.49099 -0.00020 0.00000 -0.00884 -0.00888 -2.49987 D39 -0.36122 -0.00010 0.00000 -0.00702 -0.00698 -0.36819 D40 1.60725 -0.00010 0.00000 -0.01421 -0.01422 1.59302 D41 -1.10956 0.00005 0.00000 -0.02129 -0.02123 -1.13079 D42 0.46080 0.00010 0.00000 0.00648 0.00647 0.46727 D43 -0.14903 -0.00009 0.00000 -0.02090 -0.02099 -0.17002 D44 2.98971 -0.00015 0.00000 -0.02025 -0.02042 2.96929 D45 2.99188 0.00000 0.00000 -0.01941 -0.01935 2.97253 D46 -0.15257 -0.00006 0.00000 -0.01876 -0.01877 -0.17134 D47 -1.30933 0.00003 0.00000 0.03742 0.03779 -1.27154 D48 -1.33804 0.00008 0.00000 0.05253 0.05262 -1.28542 D49 -0.02374 0.00009 0.00000 0.00010 0.00013 -0.02361 D50 -3.13761 0.00010 0.00000 0.00253 0.00273 -3.13487 D51 1.83298 -0.00006 0.00000 0.03584 0.03605 1.86904 D52 1.80427 -0.00002 0.00000 0.05096 0.05088 1.85515 D53 3.11857 0.00000 0.00000 -0.00148 -0.00160 3.11696 D54 0.00471 0.00000 0.00000 0.00096 0.00100 0.00570 D55 1.92131 -0.00024 0.00000 0.02347 0.02315 1.94446 D56 -0.02536 -0.00003 0.00000 0.00001 -0.00003 -0.02539 D57 -3.12753 -0.00009 0.00000 0.00236 0.00232 -3.12522 D58 -1.21727 -0.00018 0.00000 0.02278 0.02255 -1.19472 D59 3.11925 0.00002 0.00000 -0.00067 -0.00064 3.11861 D60 0.01707 -0.00003 0.00000 0.00168 0.00171 0.01879 D61 -1.33038 0.00020 0.00000 0.01856 0.01875 -1.31163 D62 0.81944 0.00020 0.00000 0.02170 0.02178 0.84121 D63 2.82578 0.00014 0.00000 0.02203 0.02214 2.84792 D64 0.33652 0.00002 0.00000 0.03626 0.03637 0.37289 D65 2.48634 0.00003 0.00000 0.03940 0.03940 2.52573 D66 -1.79051 -0.00004 0.00000 0.03972 0.03976 -1.75075 D67 -2.84202 0.00008 0.00000 0.03407 0.03418 -2.80784 D68 -0.69220 0.00008 0.00000 0.03721 0.03721 -0.65500 D69 1.31414 0.00001 0.00000 0.03753 0.03757 1.35171 D70 -0.46594 -0.00005 0.00000 -0.05262 -0.05276 -0.51871 D71 1.65350 -0.00007 0.00000 -0.05664 -0.05645 1.59705 D72 -2.61749 -0.00006 0.00000 -0.05386 -0.05387 -2.67137 D73 -2.62569 0.00003 0.00000 -0.05421 -0.05439 -2.68009 D74 -0.50625 0.00001 0.00000 -0.05823 -0.05808 -0.56433 D75 1.50594 0.00003 0.00000 -0.05544 -0.05550 1.45044 D76 1.64515 -0.00004 0.00000 -0.05611 -0.05629 1.58887 D77 -2.51858 -0.00007 0.00000 -0.06014 -0.05998 -2.57856 D78 -0.50639 -0.00005 0.00000 -0.05735 -0.05740 -0.56379 D79 -0.58326 -0.00014 0.00000 -0.00213 -0.00208 -0.58534 D80 1.61840 -0.00040 0.00000 -0.00800 -0.00829 1.61011 D81 -2.61168 -0.00017 0.00000 -0.00447 -0.00456 -2.61624 D82 1.48141 -0.00003 0.00000 0.03808 0.03790 1.51930 D83 1.70393 -0.00014 0.00000 0.02988 0.02964 1.73357 D84 0.33426 0.00000 0.00000 0.03737 0.03750 0.37176 D85 -2.83328 -0.00001 0.00000 0.03502 0.03498 -2.79831 D86 -0.65286 0.00002 0.00000 0.04126 0.04130 -0.61156 D87 -0.43034 -0.00009 0.00000 0.03306 0.03304 -0.39730 D88 -1.80001 0.00005 0.00000 0.04054 0.04090 -1.75911 D89 1.31563 0.00004 0.00000 0.03820 0.03838 1.35401 D90 -2.65680 0.00005 0.00000 0.03820 0.03799 -2.61880 D91 -2.43428 -0.00006 0.00000 0.03000 0.02974 -2.40454 D92 2.47924 0.00009 0.00000 0.03749 0.03760 2.51683 D93 -0.68830 0.00008 0.00000 0.03514 0.03507 -0.65323 D94 -1.56622 -0.00002 0.00000 0.01216 0.01212 -1.55410 D95 0.61441 0.00012 0.00000 0.00643 0.00600 0.62041 D96 2.66609 -0.00002 0.00000 0.01009 0.00999 2.67608 Item Value Threshold Converged? Maximum Force 0.002198 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.178364 0.001800 NO RMS Displacement 0.033912 0.001200 NO Predicted change in Energy=-8.037829D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.531127 0.105687 -0.124908 2 6 0 1.385772 0.466779 -0.836301 3 6 0 1.565810 -0.864141 -0.789440 4 1 0 3.771945 0.175805 0.943503 5 1 0 0.582995 1.130126 -1.078825 6 1 0 0.978371 -1.734064 -0.989259 7 1 0 4.373005 0.196636 -0.822775 8 8 0 2.869258 -1.171311 -0.365262 9 8 0 2.553653 1.139834 -0.445308 10 6 0 -1.218550 0.561456 1.590089 11 6 0 -1.130388 -0.866023 1.276724 12 6 0 -1.825013 -1.385812 0.253230 13 6 0 -2.743262 -0.553176 -0.596097 14 6 0 -2.433221 0.956227 -0.547134 15 6 0 -1.834838 1.409703 0.752564 16 1 0 -0.764333 0.891043 2.522047 17 1 0 -0.480649 -1.469794 1.906960 18 1 0 -1.790484 -2.444167 0.006839 19 1 0 -2.715804 -0.901184 -1.648007 20 1 0 -1.725874 1.219835 -1.364055 21 1 0 -1.909122 2.474964 0.958014 22 1 0 -3.360474 1.525974 -0.756909 23 1 0 -3.784906 -0.730366 -0.248004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288889 0.000000 3 C 2.290118 1.343859 0.000000 4 H 1.097457 2.991018 2.991924 0.000000 5 H 3.263574 1.069251 2.242046 3.894861 0.000000 6 H 3.263181 2.243454 1.068541 3.897080 2.892737 7 H 1.097291 2.999453 3.001116 1.865862 3.911667 8 O 1.458275 2.259634 1.404726 2.083850 3.321563 9 O 1.458620 1.403505 2.260570 2.083839 2.070008 10 C 5.070342 3.560734 3.930286 5.046964 3.269871 11 C 4.963720 3.545744 3.396840 5.022879 3.531134 12 C 5.572773 3.863718 3.585664 5.851587 3.728648 13 C 6.326458 4.259921 4.324602 6.734219 3.759058 14 C 6.039465 3.861073 4.400534 6.429241 3.067653 15 C 5.591421 3.712940 4.371790 5.744126 3.045992 16 H 5.106284 4.010169 4.413183 4.856047 3.852108 17 H 4.764974 3.841786 3.438805 4.660558 4.099492 18 H 5.902428 4.390113 3.794108 6.219502 4.425792 19 H 6.508284 4.399218 4.367005 7.068714 3.915643 20 H 5.514787 3.244682 3.938061 6.053168 2.328150 21 H 6.031791 4.255432 5.126244 6.128693 3.488260 22 H 7.064758 4.863645 5.475580 7.455586 3.976339 23 H 7.364677 5.339959 5.379703 7.703690 4.819777 6 7 8 9 10 6 H 0.000000 7 H 3.908818 0.000000 8 O 2.069183 2.083711 0.000000 9 O 3.322152 2.083781 2.333968 0.000000 10 C 4.092543 6.100860 4.851396 4.325145 0.000000 11 C 3.214816 5.985355 4.334338 4.534426 1.464127 12 C 3.086101 6.486706 4.739696 5.102898 2.438615 13 C 3.924235 7.159250 5.651173 5.562943 2.889042 14 C 4.367161 6.854025 5.716273 4.991292 2.489778 15 C 4.564138 6.518476 5.480846 4.557036 1.341932 16 H 4.717783 6.169463 5.078665 4.458265 1.087881 17 H 3.253715 5.812606 4.058812 4.642231 2.184235 18 H 3.027047 6.756529 4.844772 5.649870 3.444932 19 H 3.843769 7.220625 5.736838 5.777493 3.855691 20 H 4.022304 6.207757 5.275453 4.377768 3.068845 21 H 5.463095 6.915715 6.154616 4.865003 2.130240 22 H 5.432072 7.847176 6.799874 5.934905 3.320623 23 H 4.923989 8.230504 6.669788 6.611649 3.410803 11 12 13 14 15 11 C 0.000000 12 C 1.341724 0.000000 13 C 2.491324 1.502605 0.000000 14 C 2.888672 2.548656 1.541694 0.000000 15 C 2.439246 2.839777 2.548924 1.500972 0.000000 16 H 2.184515 3.384766 3.965444 3.494182 2.132149 17 H 1.088070 2.132883 3.496412 3.964933 3.384961 18 H 2.130463 1.087205 2.201628 3.504665 3.925606 19 H 3.326985 2.154779 1.108322 2.177556 3.446598 20 H 3.417473 3.068360 2.183668 1.112289 2.127909 21 H 3.445316 3.925480 3.504381 2.201525 1.087433 22 H 3.851051 3.443329 2.174781 1.108339 2.149324 23 H 3.064256 2.126505 1.112469 2.182001 3.063298 16 17 18 19 20 16 H 0.000000 17 H 2.456087 0.000000 18 H 4.301498 2.505100 0.000000 19 H 4.940614 4.237572 2.444490 0.000000 20 H 4.016772 4.414094 3.912600 2.357819 0.000000 21 H 2.503107 4.301413 5.011653 4.340560 2.645928 22 H 4.230205 4.936012 4.337073 2.664723 1.770385 23 H 4.407495 4.013569 2.641927 1.769792 3.047698 21 22 23 21 H 0.000000 22 H 2.438845 0.000000 23 H 3.904764 2.351637 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.413494 0.250504 0.268182 2 6 0 1.354953 0.461221 -0.710094 3 6 0 1.570683 -0.852493 -0.526856 4 1 0 3.526131 0.419356 1.346706 5 1 0 0.565062 1.067972 -1.098966 6 1 0 1.038499 -1.759796 -0.714899 7 1 0 4.327451 0.318074 -0.335278 8 8 0 2.825119 -1.068587 0.067238 9 8 0 2.447404 1.212665 -0.249976 10 6 0 -1.515438 0.648866 1.388588 11 6 0 -1.345964 -0.794824 1.213365 12 6 0 -1.899977 -1.426594 0.167344 13 6 0 -2.739365 -0.706649 -0.849970 14 6 0 -2.485419 0.813209 -0.898576 15 6 0 -2.056936 1.397941 0.415733 16 1 0 -1.183374 1.073602 2.333479 17 1 0 -0.754961 -1.316356 1.963444 18 1 0 -1.803302 -2.499426 0.020032 19 1 0 -2.578736 -1.139610 -1.857502 20 1 0 -1.696681 1.037156 -1.650193 21 1 0 -2.188538 2.472581 0.517426 22 1 0 -3.399700 1.324300 -1.260917 23 1 0 -3.808224 -0.897557 -0.607728 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0430623 0.5645236 0.5296548 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 348.3100096320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.006946 0.002953 -0.000253 Ang= -0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.581741306303E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9984 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 0.000046988 -0.000003277 -0.000027323 2 6 -0.000823770 0.001350024 0.000176534 3 6 0.000503363 -0.001403775 -0.000140198 4 1 0.000019218 -0.000006833 -0.000027606 5 1 0.000136845 0.000134113 0.000370035 6 1 0.000008863 0.000186368 0.000292702 7 1 -0.000047650 -0.000015624 -0.000014439 8 8 0.000158718 0.000139712 -0.000029622 9 8 0.000211452 -0.000357354 -0.000172750 10 6 0.000208724 0.000076101 -0.000046971 11 6 -0.000032687 0.000116306 0.000206437 12 6 -0.000819102 -0.000140662 -0.000890493 13 6 0.000705370 -0.000024928 0.000361994 14 6 -0.000081174 -0.000371538 -0.000698213 15 6 0.000239676 0.000166061 0.000250937 16 1 -0.000030132 -0.000022502 -0.000014240 17 1 -0.000022061 -0.000007062 -0.000022487 18 1 0.000022926 0.000039577 -0.000186621 19 1 0.000084998 0.000141173 0.000508759 20 1 -0.000548252 -0.000150939 0.000184065 21 1 -0.000148285 0.000042599 -0.000085578 22 1 0.000053094 -0.000011689 -0.000097054 23 1 0.000152879 0.000124149 0.000102133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001403775 RMS 0.000363200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001089823 RMS 0.000154524 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 43 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00079 -0.00020 0.00025 0.00447 0.00554 Eigenvalues --- 0.00595 0.00703 0.00861 0.01028 0.01316 Eigenvalues --- 0.01433 0.01497 0.01637 0.01697 0.01942 Eigenvalues --- 0.02074 0.02242 0.02324 0.02673 0.02970 Eigenvalues --- 0.03211 0.03333 0.04027 0.04625 0.04757 Eigenvalues --- 0.05063 0.05643 0.05690 0.05726 0.05904 Eigenvalues --- 0.06827 0.07258 0.08576 0.08598 0.08902 Eigenvalues --- 0.10070 0.10182 0.10994 0.13131 0.19697 Eigenvalues --- 0.20792 0.21287 0.22810 0.23048 0.23665 Eigenvalues --- 0.24021 0.25062 0.25237 0.26270 0.26507 Eigenvalues --- 0.26720 0.27642 0.28439 0.29565 0.30260 Eigenvalues --- 0.31945 0.32428 0.33106 0.39002 0.42102 Eigenvalues --- 0.57818 0.58516 0.67587 Eigenvectors required to have negative eigenvalues: R14 D33 D37 R11 R8 1 -0.55507 0.27922 0.20161 -0.18902 -0.18570 D36 R13 D35 D13 D19 1 0.17046 -0.16998 0.15375 -0.15101 0.14985 RFO step: Lambda0=1.012762084D-05 Lambda=-5.22137004D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.04644709 RMS(Int)= 0.00275463 Iteration 2 RMS(Cart)= 0.00212559 RMS(Int)= 0.00096536 Iteration 3 RMS(Cart)= 0.00001422 RMS(Int)= 0.00096530 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00096530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07389 -0.00002 0.00000 -0.00011 -0.00011 2.07379 R2 2.07358 -0.00003 0.00000 0.00006 0.00006 2.07364 R3 2.75574 -0.00003 0.00000 -0.00114 -0.00153 2.75421 R4 2.75639 0.00005 0.00000 -0.00088 -0.00099 2.75540 R5 2.53953 0.00109 0.00000 0.00134 0.00201 2.54153 R6 2.02059 0.00002 0.00000 -0.00189 -0.00106 2.01953 R7 2.65224 -0.00001 0.00000 0.00080 0.00113 2.65337 R8 7.01644 -0.00007 0.00000 0.04349 0.04201 7.05845 R9 2.01925 -0.00016 0.00000 -0.00179 -0.00132 2.01793 R10 2.65455 0.00005 0.00000 -0.00052 -0.00063 2.65392 R11 5.75609 -0.00013 0.00000 -0.07665 -0.07757 5.67852 R12 4.39957 0.00025 0.00000 0.18976 0.19072 4.59028 R13 5.83189 0.00018 0.00000 -0.00806 -0.00721 5.82467 R14 7.26367 -0.00013 0.00000 0.14219 0.14158 7.40525 R15 2.76680 0.00014 0.00000 0.00074 0.00068 2.76748 R16 2.53588 0.00003 0.00000 0.00003 -0.00032 2.53556 R17 2.05580 -0.00003 0.00000 -0.00003 -0.00003 2.05577 R18 2.53549 0.00029 0.00000 0.00126 0.00146 2.53695 R19 2.05615 -0.00002 0.00000 0.00000 0.00000 2.05615 R20 2.83951 -0.00076 0.00000 -0.00243 -0.00178 2.83773 R21 2.05452 0.00000 0.00000 -0.00024 -0.00024 2.05428 R22 2.91338 -0.00040 0.00000 -0.00037 -0.00055 2.91283 R23 2.09443 -0.00050 0.00000 -0.00264 -0.00271 2.09172 R24 2.10226 -0.00013 0.00000 0.00005 0.00005 2.10231 R25 2.83643 0.00022 0.00000 0.00307 0.00372 2.84015 R26 2.10192 -0.00046 0.00000 -0.00008 0.00218 2.10410 R27 2.09446 -0.00003 0.00000 -0.00086 -0.00086 2.09359 R28 2.05495 0.00004 0.00000 -0.00043 -0.00043 2.05452 A1 2.03254 0.00001 0.00000 0.00002 0.00001 2.03255 A2 1.89231 -0.00001 0.00000 0.00023 0.00025 1.89256 A3 1.89188 -0.00002 0.00000 0.00070 0.00076 1.89264 A4 1.89229 -0.00007 0.00000 0.00002 0.00006 1.89235 A5 1.89197 -0.00003 0.00000 -0.00037 -0.00036 1.89161 A6 1.85511 0.00012 0.00000 -0.00068 -0.00082 1.85428 A7 2.37879 0.00013 0.00000 0.00072 -0.00108 2.37771 A8 1.93236 -0.00033 0.00000 -0.00394 -0.00535 1.92702 A9 1.93135 0.00010 0.00000 0.01444 0.01375 1.94511 A10 1.97189 0.00020 0.00000 0.00318 0.00634 1.97823 A11 2.07234 0.00029 0.00000 0.05652 0.05619 2.12854 A12 2.38345 -0.00031 0.00000 -0.00359 -0.00445 2.37899 A13 1.92987 -0.00003 0.00000 0.00226 0.00311 1.93298 A14 1.96987 0.00034 0.00000 0.00133 0.00133 1.97121 A15 2.49188 -0.00009 0.00000 -0.00916 -0.01579 2.47609 A16 0.77120 -0.00001 0.00000 0.00900 0.00808 0.77928 A17 1.90947 0.00012 0.00000 0.02018 0.02023 1.92970 A18 1.96493 0.00004 0.00000 0.03644 0.03611 2.00104 A19 0.59439 -0.00019 0.00000 -0.01511 -0.01512 0.57927 A20 1.85400 0.00003 0.00000 -0.00028 -0.00045 1.85355 A21 1.85337 0.00020 0.00000 0.00265 0.00352 1.85689 A22 2.10640 -0.00009 0.00000 -0.00020 -0.00089 2.10551 A23 2.04159 0.00003 0.00000 -0.00019 0.00016 2.04174 A24 2.13520 0.00005 0.00000 0.00039 0.00074 2.13593 A25 2.10575 0.00003 0.00000 0.00104 0.00117 2.10692 A26 2.04092 0.00001 0.00000 -0.00036 -0.00043 2.04050 A27 2.13651 -0.00004 0.00000 -0.00068 -0.00074 2.13577 A28 1.45106 -0.00008 0.00000 -0.02398 -0.02372 1.42734 A29 1.97152 0.00016 0.00000 0.03896 0.03846 2.00998 A30 1.33878 -0.00003 0.00000 -0.01133 -0.01091 1.32787 A31 2.13279 -0.00015 0.00000 -0.00401 -0.00367 2.12913 A32 2.13360 0.00011 0.00000 0.00117 0.00084 2.13444 A33 2.01610 0.00004 0.00000 0.00287 0.00285 2.01895 A34 1.98414 0.00036 0.00000 -0.00337 -0.00430 1.97984 A35 1.92552 -0.00013 0.00000 0.00103 0.00183 1.92735 A36 1.88292 -0.00006 0.00000 0.00025 0.00031 1.88322 A37 1.90983 -0.00015 0.00000 0.00061 0.00034 1.91018 A38 1.91166 -0.00014 0.00000 0.00013 0.00078 1.91245 A39 1.84436 0.00009 0.00000 0.00172 0.00145 1.84580 A40 1.98610 -0.00006 0.00000 -0.00313 -0.00328 1.98282 A41 1.91410 0.00002 0.00000 -0.00167 -0.00343 1.91067 A42 1.90607 0.00004 0.00000 0.00214 0.00286 1.90894 A43 1.88687 0.00003 0.00000 0.00010 0.00173 1.88860 A44 1.91996 0.00002 0.00000 0.00239 0.00160 1.92156 A45 1.84543 -0.00005 0.00000 0.00037 0.00074 1.84617 A46 1.27468 -0.00002 0.00000 -0.04808 -0.04729 1.22739 A47 1.46915 -0.00004 0.00000 0.03560 0.03495 1.50411 A48 1.97021 0.00006 0.00000 0.01105 0.01040 1.98062 A49 1.52346 -0.00002 0.00000 -0.06385 -0.06488 1.45859 A50 1.33676 -0.00002 0.00000 0.06093 0.06099 1.39775 A51 1.83147 0.00003 0.00000 0.00510 0.00551 1.83698 A52 2.13240 -0.00009 0.00000 -0.00504 -0.00451 2.12789 A53 2.13256 0.00012 0.00000 0.00431 0.00437 2.13693 A54 2.01787 -0.00002 0.00000 0.00067 0.00005 2.01792 A55 1.49993 0.00010 0.00000 -0.03175 -0.03188 1.46805 A56 2.13124 0.00000 0.00000 -0.05936 -0.06048 2.07076 D1 2.01967 0.00006 0.00000 0.00182 0.00177 2.02144 D2 -2.04188 0.00003 0.00000 0.00201 0.00200 -2.03988 D3 -0.01106 0.00003 0.00000 0.00124 0.00119 -0.00987 D4 -2.02089 -0.00002 0.00000 -0.00008 -0.00008 -2.02097 D5 2.04116 0.00000 0.00000 -0.00032 -0.00036 2.04080 D6 0.01012 0.00002 0.00000 0.00019 0.00017 0.01029 D7 0.01785 -0.00003 0.00000 0.01081 0.01313 0.03098 D8 -3.12306 -0.00010 0.00000 0.00549 0.00798 -3.11508 D9 3.13924 0.00016 0.00000 0.00783 0.00752 -3.13642 D10 -0.00167 0.00009 0.00000 0.00250 0.00237 0.00070 D11 0.80429 -0.00004 0.00000 -0.07991 -0.08077 0.72351 D12 -2.33662 -0.00011 0.00000 -0.08523 -0.08593 -2.42255 D13 0.29179 -0.00007 0.00000 -0.18992 -0.18934 0.10246 D14 -2.82928 -0.00026 0.00000 -0.18683 -0.18351 -3.01279 D15 -0.00548 -0.00007 0.00000 -0.00163 -0.00153 -0.00701 D16 3.12095 0.00008 0.00000 -0.00388 -0.00581 3.11514 D17 2.25660 0.00001 0.00000 0.06911 0.07132 2.32792 D18 0.82641 -0.00008 0.00000 0.06250 0.06317 0.88959 D19 -1.37641 -0.00001 0.00000 0.06736 0.06830 -1.30811 D20 2.89299 0.00003 0.00000 0.05075 0.05185 2.94484 D21 -1.43613 0.00003 0.00000 0.00020 -0.00194 -1.43808 D22 2.64423 0.00010 0.00000 0.00506 0.00318 2.64741 D23 0.63044 0.00014 0.00000 -0.01155 -0.01327 0.61717 D24 -0.78084 0.00020 0.00000 0.04700 0.04785 -0.73299 D25 -0.14543 0.00002 0.00000 0.03621 0.03690 -0.10852 D26 2.36006 0.00027 0.00000 0.05241 0.05308 2.41314 D27 2.99547 0.00009 0.00000 0.04162 0.04214 3.03761 D28 0.00809 -0.00007 0.00000 -0.00229 -0.00218 0.00591 D29 -3.13299 -0.00012 0.00000 -0.00626 -0.00604 -3.13904 D30 2.41926 -0.00013 0.00000 -0.00776 -0.00846 2.41080 D31 0.25483 -0.00005 0.00000 -0.00959 -0.00901 0.24582 D32 -1.72354 -0.00001 0.00000 -0.02098 -0.02092 -1.74447 D33 1.03993 0.00010 0.00000 0.22088 0.21987 1.25980 D34 -0.40135 -0.00005 0.00000 0.02479 0.02374 -0.37761 D35 -0.72170 -0.00001 0.00000 0.03492 0.03491 -0.68679 D36 1.40998 -0.00018 0.00000 0.02519 0.02502 1.43500 D37 -2.91199 -0.00016 0.00000 0.02106 0.02094 -2.89105 D38 -2.49987 0.00010 0.00000 -0.00042 -0.00035 -2.50022 D39 -0.36819 -0.00007 0.00000 -0.01015 -0.01024 -0.37843 D40 1.59302 -0.00005 0.00000 -0.01428 -0.01432 1.57870 D41 -1.13079 -0.00004 0.00000 0.02866 0.02913 -1.10165 D42 0.46727 0.00004 0.00000 0.00629 0.00631 0.47358 D43 -0.17002 0.00008 0.00000 -0.00684 -0.00701 -0.17703 D44 2.96929 0.00008 0.00000 -0.00624 -0.00657 2.96272 D45 2.97253 0.00001 0.00000 -0.00829 -0.00806 2.96447 D46 -0.17134 0.00001 0.00000 -0.00769 -0.00762 -0.17896 D47 -1.27154 -0.00004 0.00000 -0.01695 -0.01655 -1.28809 D48 -1.28542 -0.00004 0.00000 -0.03665 -0.03588 -1.32130 D49 -0.02361 -0.00006 0.00000 -0.00493 -0.00478 -0.02840 D50 -3.13487 -0.00008 0.00000 -0.00234 -0.00169 -3.13657 D51 1.86904 0.00003 0.00000 -0.01542 -0.01544 1.85360 D52 1.85515 0.00003 0.00000 -0.03512 -0.03477 1.82038 D53 3.11696 0.00001 0.00000 -0.00340 -0.00367 3.11329 D54 0.00570 -0.00001 0.00000 -0.00080 -0.00058 0.00512 D55 1.94446 0.00011 0.00000 0.02730 0.02680 1.97126 D56 -0.02539 -0.00001 0.00000 -0.00333 -0.00352 -0.02891 D57 -3.12522 -0.00002 0.00000 -0.00437 -0.00442 -3.12964 D58 -1.19472 0.00011 0.00000 0.02667 0.02634 -1.16838 D59 3.11861 -0.00001 0.00000 -0.00396 -0.00398 3.11463 D60 0.01879 -0.00002 0.00000 -0.00500 -0.00489 0.01390 D61 -1.31163 0.00011 0.00000 0.02905 0.02969 -1.28194 D62 0.84121 0.00009 0.00000 0.02817 0.02840 0.86961 D63 2.84792 0.00010 0.00000 0.03091 0.03127 2.87918 D64 0.37289 0.00005 0.00000 0.02288 0.02337 0.39626 D65 2.52573 0.00003 0.00000 0.02200 0.02208 2.54781 D66 -1.75075 0.00004 0.00000 0.02473 0.02494 -1.72580 D67 -2.80784 0.00006 0.00000 0.02383 0.02419 -2.78366 D68 -0.65500 0.00003 0.00000 0.02295 0.02289 -0.63211 D69 1.35171 0.00004 0.00000 0.02568 0.02576 1.37747 D70 -0.51871 -0.00007 0.00000 -0.03242 -0.03280 -0.55151 D71 1.59705 -0.00006 0.00000 -0.03566 -0.03531 1.56174 D72 -2.67137 -0.00008 0.00000 -0.03495 -0.03472 -2.70609 D73 -2.68009 -0.00005 0.00000 -0.03181 -0.03237 -2.71245 D74 -0.56433 -0.00004 0.00000 -0.03505 -0.03487 -0.59920 D75 1.45044 -0.00006 0.00000 -0.03433 -0.03429 1.41615 D76 1.58887 0.00000 0.00000 -0.03429 -0.03474 1.55413 D77 -2.57856 0.00001 0.00000 -0.03752 -0.03724 -2.61580 D78 -0.56379 -0.00002 0.00000 -0.03681 -0.03666 -0.60045 D79 -0.58534 -0.00003 0.00000 0.00664 0.00675 -0.57859 D80 1.61011 0.00024 0.00000 0.00349 0.00279 1.61290 D81 -2.61624 0.00005 0.00000 0.00488 0.00467 -2.61157 D82 1.51930 -0.00005 0.00000 -0.00739 -0.00677 1.51253 D83 1.73357 -0.00004 0.00000 -0.01071 -0.01162 1.72195 D84 0.37176 -0.00003 0.00000 0.02431 0.02464 0.39640 D85 -2.79831 -0.00001 0.00000 0.02194 0.02183 -2.77648 D86 -0.61156 -0.00006 0.00000 -0.00325 -0.00148 -0.61304 D87 -0.39730 -0.00004 0.00000 -0.00657 -0.00633 -0.40363 D88 -1.75911 -0.00003 0.00000 0.02844 0.02994 -1.72918 D89 1.35401 -0.00001 0.00000 0.02607 0.02712 1.38113 D90 -2.61880 -0.00003 0.00000 -0.00502 -0.00417 -2.62298 D91 -2.40454 -0.00001 0.00000 -0.00834 -0.00903 -2.41356 D92 2.51683 0.00000 0.00000 0.02668 0.02724 2.54407 D93 -0.65323 0.00002 0.00000 0.02431 0.02443 -0.62880 D94 -1.55410 0.00005 0.00000 -0.04048 -0.03845 -1.59255 D95 0.62041 0.00001 0.00000 -0.04538 -0.04358 0.57682 D96 2.67608 0.00002 0.00000 -0.04236 -0.04049 2.63559 Item Value Threshold Converged? Maximum Force 0.001090 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.278565 0.001800 NO RMS Displacement 0.046328 0.001200 NO Predicted change in Energy=-2.495468D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.588820 0.074746 -0.139599 2 6 0 1.417553 0.481143 -0.750762 3 6 0 1.590657 -0.852553 -0.760980 4 1 0 3.873399 0.103136 0.919881 5 1 0 0.608661 1.155794 -0.931415 6 1 0 0.988023 -1.707726 -0.974987 7 1 0 4.402497 0.185276 -0.867493 8 8 0 2.906129 -1.186366 -0.399843 9 8 0 2.608756 1.126707 -0.382267 10 6 0 -1.233648 0.583191 1.559593 11 6 0 -1.122047 -0.842239 1.242696 12 6 0 -1.827935 -1.377833 0.234156 13 6 0 -2.784425 -0.562958 -0.588094 14 6 0 -2.482210 0.948298 -0.561582 15 6 0 -1.879756 1.419000 0.732375 16 1 0 -0.772537 0.920609 2.485322 17 1 0 -0.445836 -1.432084 1.858094 18 1 0 -1.773044 -2.434228 -0.016366 19 1 0 -2.793024 -0.918689 -1.636227 20 1 0 -1.777145 1.200346 -1.385664 21 1 0 -1.976200 2.482527 0.936401 22 1 0 -3.411005 1.512660 -0.776607 23 1 0 -3.810665 -0.744730 -0.198944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291959 0.000000 3 C 2.288811 1.344921 0.000000 4 H 1.097401 2.994180 2.991580 0.000000 5 H 3.267565 1.068689 2.242058 3.897935 0.000000 6 H 3.261783 2.241856 1.067842 3.898095 2.888869 7 H 1.097322 3.001841 2.999146 1.865850 3.916526 8 O 1.457464 2.262650 1.404392 2.083291 3.323649 9 O 1.458093 1.404103 2.257747 2.083893 2.074316 10 C 5.138284 3.518098 3.927227 5.169295 3.150730 11 C 4.994384 3.489238 3.372475 5.094352 3.422609 12 C 5.620580 3.867693 3.599026 5.930320 3.703353 13 C 6.420753 4.332809 4.388064 6.858885 3.819034 14 C 6.148053 3.932197 4.457697 6.580486 3.119826 15 C 5.698480 3.735173 4.408381 5.904697 3.004945 16 H 5.160148 3.932157 4.389449 4.970271 3.692846 17 H 4.747606 3.733468 3.367894 4.678989 3.948473 18 H 5.921125 4.383906 3.790861 6.260759 4.404327 19 H 6.629838 4.524659 4.470693 7.212421 4.046197 20 H 5.622564 3.335633 3.993334 6.200649 2.429073 21 H 6.158298 4.285980 5.169752 6.315029 3.454051 22 H 7.174324 4.937577 5.532730 7.611003 4.038445 23 H 7.444961 5.398290 5.431555 7.811242 4.866103 6 7 8 9 10 6 H 0.000000 7 H 3.905591 0.000000 8 O 2.069235 2.083079 0.000000 9 O 3.318449 2.083085 2.332177 0.000000 10 C 4.075318 6.149407 4.910037 4.339389 0.000000 11 C 3.181129 6.002439 4.363778 4.520635 1.464489 12 C 3.082284 6.517302 4.780164 5.131951 2.440405 13 C 3.961256 7.231167 5.727694 5.655417 2.886369 14 C 4.389520 6.933611 5.798029 5.097246 2.488291 15 C 4.573364 6.599117 5.565478 4.634069 1.341761 16 H 4.688438 6.209916 5.127972 4.438320 1.087864 17 H 3.187206 5.792323 4.048991 4.571342 2.184281 18 H 3.011686 6.761917 4.857867 5.658119 3.446652 19 H 3.918691 7.320193 5.837863 5.910608 3.860124 20 H 4.033819 6.283856 5.348017 4.499817 3.057908 21 H 5.477066 7.015638 6.251677 4.959733 2.132424 22 H 5.455428 7.925971 6.879889 6.044997 3.326052 23 H 4.955504 8.292642 6.734295 6.689159 3.390700 11 12 13 14 15 11 C 0.000000 12 C 1.342495 0.000000 13 C 2.488633 1.501662 0.000000 14 C 2.882964 2.544043 1.541405 0.000000 15 C 2.438801 2.841334 2.547591 1.502942 0.000000 16 H 2.184927 3.385919 3.961634 3.493904 2.132405 17 H 1.088069 2.133147 3.494026 3.958266 3.384088 18 H 2.131541 1.087081 2.202593 3.498807 3.926750 19 H 3.329596 2.154191 1.106888 2.176490 3.450960 20 H 3.392577 3.045226 2.181736 1.113443 2.131766 21 H 3.446370 3.926514 3.500327 2.203147 1.087207 22 H 3.855186 3.447129 2.176310 1.107881 2.151864 23 H 3.052295 2.125938 1.112496 2.182348 3.045898 16 17 18 19 20 16 H 0.000000 17 H 2.456687 0.000000 18 H 4.302834 2.505869 0.000000 19 H 4.944952 4.240654 2.441549 0.000000 20 H 4.008992 4.384522 3.883956 2.363282 0.000000 21 H 2.507499 4.302989 5.012336 4.342106 2.659999 22 H 4.237005 4.940181 4.340369 2.651849 1.771437 23 H 4.382791 4.003241 2.653231 1.769643 3.053986 21 22 23 21 H 0.000000 22 H 2.435919 0.000000 23 H 3.881940 2.364155 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.468967 0.244009 0.219560 2 6 0 1.362396 0.465462 -0.655880 3 6 0 1.584919 -0.849563 -0.482662 4 1 0 3.636782 0.413077 1.290794 5 1 0 0.553153 1.072426 -1.000579 6 1 0 1.040896 -1.753211 -0.649235 7 1 0 4.351500 0.307189 -0.429485 8 8 0 2.865424 -1.071682 0.049585 9 8 0 2.482339 1.209136 -0.250686 10 6 0 -1.523702 0.710559 1.340963 11 6 0 -1.325923 -0.735175 1.216604 12 6 0 -1.898987 -1.422115 0.215603 13 6 0 -2.791115 -0.760211 -0.794833 14 6 0 -2.549733 0.756561 -0.925473 15 6 0 -2.107703 1.408126 0.354725 16 1 0 -1.177582 1.178868 2.259841 17 1 0 -0.698369 -1.212681 1.966309 18 1 0 -1.778364 -2.496820 0.105134 19 1 0 -2.673823 -1.238721 -1.786031 20 1 0 -1.770016 0.943138 -1.698122 21 1 0 -2.264877 2.482268 0.414173 22 1 0 -3.470320 1.244067 -1.302647 23 1 0 -3.845786 -0.945158 -0.492987 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0863779 0.5527995 0.5167978 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.6665003872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 0.016669 -0.002333 -0.001699 Ang= 1.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.583631719729E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9984 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 -0.000029408 0.000116868 -0.000165319 2 6 0.000944117 -0.000749571 0.000826857 3 6 -0.000284034 -0.000479073 -0.000538876 4 1 0.000015045 0.000042884 0.000013444 5 1 0.000286442 0.000494012 0.000279520 6 1 -0.000104136 -0.000283352 0.000352609 7 1 0.000018909 0.000040175 -0.000008643 8 8 -0.000262461 -0.000099214 -0.000223069 9 8 -0.000402721 0.000936103 -0.000139944 10 6 0.000112174 -0.000096086 0.000092950 11 6 -0.000192649 -0.000343464 -0.000156333 12 6 0.000029409 0.000082002 0.000244054 13 6 0.000351003 0.000471394 0.000499000 14 6 0.000543281 0.000078829 -0.000364256 15 6 -0.000110292 -0.000101079 -0.001290059 16 1 -0.000068894 -0.000053912 0.000029976 17 1 0.000040233 0.000016365 -0.000035031 18 1 -0.000090815 0.000049766 -0.000077311 19 1 0.000007789 -0.000055778 -0.000145870 20 1 -0.000818882 0.000022137 0.000767296 21 1 -0.000069815 -0.000098008 0.000049088 22 1 0.000015675 -0.000119595 -0.000054623 23 1 0.000070029 0.000128596 0.000044541 ------------------------------------------------------------------- Cartesian Forces: Max 0.001290059 RMS 0.000360204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000817366 RMS 0.000161606 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 43 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00088 0.00008 0.00030 0.00434 0.00554 Eigenvalues --- 0.00587 0.00701 0.00859 0.01021 0.01313 Eigenvalues --- 0.01428 0.01489 0.01629 0.01688 0.01925 Eigenvalues --- 0.02049 0.02233 0.02320 0.02671 0.02965 Eigenvalues --- 0.03181 0.03320 0.03999 0.04590 0.04734 Eigenvalues --- 0.05029 0.05637 0.05679 0.05692 0.05873 Eigenvalues --- 0.06739 0.07256 0.08516 0.08574 0.08900 Eigenvalues --- 0.10049 0.10175 0.10950 0.13020 0.19149 Eigenvalues --- 0.20782 0.21285 0.22760 0.23032 0.23626 Eigenvalues --- 0.24006 0.25060 0.25235 0.26260 0.26500 Eigenvalues --- 0.26707 0.27635 0.28427 0.29535 0.30183 Eigenvalues --- 0.31891 0.32393 0.32990 0.38971 0.42107 Eigenvalues --- 0.57814 0.58399 0.67522 Eigenvectors required to have negative eigenvalues: R14 D33 D37 R11 R8 1 0.57161 -0.24141 -0.20691 0.18460 0.18101 D36 A15 R13 D23 D35 1 -0.17443 0.16554 0.16122 -0.15308 -0.15300 RFO step: Lambda0=7.558192795D-06 Lambda=-3.33820627D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.536 Iteration 1 RMS(Cart)= 0.03949872 RMS(Int)= 0.00234340 Iteration 2 RMS(Cart)= 0.00167271 RMS(Int)= 0.00083596 Iteration 3 RMS(Cart)= 0.00000743 RMS(Int)= 0.00083593 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00083593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07379 0.00002 0.00000 -0.00004 -0.00004 2.07375 R2 2.07364 0.00002 0.00000 0.00002 0.00002 2.07365 R3 2.75421 0.00039 0.00000 0.00028 -0.00003 2.75417 R4 2.75540 0.00001 0.00000 0.00039 0.00030 2.75570 R5 2.54153 0.00043 0.00000 0.00038 0.00091 2.54244 R6 2.01953 0.00018 0.00000 0.00083 0.00122 2.02075 R7 2.65337 -0.00018 0.00000 -0.00038 -0.00012 2.65325 R8 7.05845 -0.00002 0.00000 0.02632 0.02551 7.08396 R9 2.01793 0.00017 0.00000 0.00126 0.00158 2.01951 R10 2.65392 -0.00024 0.00000 -0.00009 -0.00018 2.65374 R11 5.67852 -0.00025 0.00000 -0.05939 -0.06072 5.61781 R12 4.59028 0.00036 0.00000 0.22999 0.23074 4.82102 R13 5.82467 0.00007 0.00000 -0.01387 -0.01315 5.81152 R14 7.40525 -0.00017 0.00000 0.09767 0.09705 7.50230 R15 2.76748 0.00004 0.00000 0.00026 0.00022 2.76770 R16 2.53556 0.00028 0.00000 0.00028 0.00002 2.53558 R17 2.05577 -0.00002 0.00000 -0.00008 -0.00008 2.05569 R18 2.53695 -0.00040 0.00000 -0.00039 -0.00028 2.53667 R19 2.05615 0.00000 0.00000 -0.00009 -0.00009 2.05607 R20 2.83773 -0.00005 0.00000 0.00126 0.00176 2.83949 R21 2.05428 -0.00004 0.00000 -0.00011 -0.00011 2.05417 R22 2.91283 -0.00043 0.00000 -0.00077 -0.00082 2.91202 R23 2.09172 0.00016 0.00000 0.00086 0.00073 2.09244 R24 2.10231 -0.00007 0.00000 0.00011 0.00011 2.10243 R25 2.84015 -0.00073 0.00000 -0.00081 0.00002 2.84017 R26 2.10410 -0.00082 0.00000 0.00067 0.00311 2.10721 R27 2.09359 -0.00006 0.00000 0.00008 0.00008 2.09367 R28 2.05452 -0.00008 0.00000 -0.00006 -0.00006 2.05447 A1 2.03255 -0.00001 0.00000 -0.00008 -0.00008 2.03247 A2 1.89256 -0.00002 0.00000 0.00019 0.00022 1.89279 A3 1.89264 -0.00008 0.00000 -0.00059 -0.00058 1.89207 A4 1.89235 0.00000 0.00000 -0.00028 -0.00026 1.89209 A5 1.89161 -0.00007 0.00000 0.00045 0.00048 1.89209 A6 1.85428 0.00020 0.00000 0.00036 0.00025 1.85453 A7 2.37771 0.00002 0.00000 0.00116 0.00004 2.37775 A8 1.92702 0.00049 0.00000 0.00089 -0.00023 1.92679 A9 1.94511 -0.00011 0.00000 0.00457 0.00398 1.94909 A10 1.97823 -0.00051 0.00000 -0.00213 0.00003 1.97826 A11 2.12854 -0.00014 0.00000 0.04561 0.04589 2.17442 A12 2.37899 0.00012 0.00000 0.00001 -0.00066 2.37833 A13 1.93298 -0.00034 0.00000 -0.00052 0.00015 1.93313 A14 1.97121 0.00021 0.00000 0.00050 0.00051 1.97172 A15 2.47609 -0.00021 0.00000 -0.03216 -0.03593 2.44017 A16 0.77928 -0.00026 0.00000 0.00158 0.00062 0.77990 A17 1.92970 -0.00011 0.00000 0.02074 0.02066 1.95037 A18 2.00104 -0.00014 0.00000 0.03479 0.03451 2.03555 A19 0.57927 0.00002 0.00000 -0.00992 -0.00986 0.56941 A20 1.85355 0.00002 0.00000 0.00002 -0.00012 1.85343 A21 1.85689 -0.00038 0.00000 -0.00069 -0.00001 1.85688 A22 2.10551 -0.00001 0.00000 -0.00112 -0.00163 2.10388 A23 2.04174 -0.00003 0.00000 0.00029 0.00055 2.04229 A24 2.13593 0.00004 0.00000 0.00082 0.00108 2.13701 A25 2.10692 -0.00018 0.00000 -0.00177 -0.00168 2.10524 A26 2.04050 0.00009 0.00000 0.00035 0.00031 2.04081 A27 2.13577 0.00010 0.00000 0.00141 0.00137 2.13714 A28 1.42734 0.00004 0.00000 -0.02353 -0.02318 1.40416 A29 2.00998 -0.00006 0.00000 0.02739 0.02677 2.03674 A30 1.32787 0.00004 0.00000 0.00160 0.00199 1.32986 A31 2.12913 -0.00003 0.00000 -0.00018 0.00014 2.12927 A32 2.13444 0.00005 0.00000 0.00229 0.00220 2.13664 A33 2.01895 -0.00002 0.00000 -0.00215 -0.00239 2.01656 A34 1.97984 0.00025 0.00000 -0.00116 -0.00171 1.97813 A35 1.92735 -0.00004 0.00000 0.00197 0.00255 1.92990 A36 1.88322 -0.00002 0.00000 -0.00051 -0.00053 1.88269 A37 1.91018 -0.00011 0.00000 -0.00001 -0.00030 1.90988 A38 1.91245 -0.00013 0.00000 0.00019 0.00074 1.91319 A39 1.84580 0.00003 0.00000 -0.00046 -0.00070 1.84511 A40 1.98282 -0.00013 0.00000 -0.00414 -0.00440 1.97842 A41 1.91067 0.00018 0.00000 0.00120 -0.00018 1.91049 A42 1.90894 -0.00004 0.00000 0.00051 0.00104 1.90997 A43 1.88860 -0.00002 0.00000 0.00229 0.00376 1.89236 A44 1.92156 0.00007 0.00000 0.00089 0.00032 1.92188 A45 1.84617 -0.00004 0.00000 -0.00047 -0.00023 1.84594 A46 1.22739 0.00002 0.00000 -0.04108 -0.04047 1.18692 A47 1.50411 0.00008 0.00000 0.04101 0.04039 1.54450 A48 1.98062 0.00001 0.00000 0.00288 0.00236 1.98297 A49 1.45859 0.00002 0.00000 -0.05568 -0.05683 1.40176 A50 1.39775 0.00015 0.00000 0.06574 0.06603 1.46378 A51 1.83698 -0.00007 0.00000 -0.00377 -0.00359 1.83338 A52 2.12789 0.00009 0.00000 0.00165 0.00215 2.13004 A53 2.13693 0.00000 0.00000 -0.00171 -0.00182 2.13511 A54 2.01792 -0.00009 0.00000 0.00012 -0.00029 2.01763 A55 1.46805 0.00002 0.00000 -0.02495 -0.02497 1.44308 A56 2.07076 0.00014 0.00000 -0.06559 -0.06642 2.00434 D1 2.02144 0.00001 0.00000 0.00364 0.00364 2.02507 D2 -2.03988 -0.00001 0.00000 0.00348 0.00350 -2.03638 D3 -0.00987 0.00001 0.00000 0.00405 0.00407 -0.00580 D4 -2.02097 -0.00008 0.00000 -0.00571 -0.00568 -2.02665 D5 2.04080 0.00004 0.00000 -0.00551 -0.00552 2.03528 D6 0.01029 -0.00004 0.00000 -0.00559 -0.00558 0.00471 D7 0.03098 0.00004 0.00000 0.00085 0.00368 0.03466 D8 -3.11508 0.00003 0.00000 0.00168 0.00458 -3.11050 D9 -3.13642 -0.00003 0.00000 -0.00354 -0.00357 -3.13999 D10 0.00070 -0.00004 0.00000 -0.00271 -0.00267 -0.00197 D11 0.72351 -0.00022 0.00000 -0.07648 -0.07750 0.64601 D12 -2.42255 -0.00022 0.00000 -0.07565 -0.07660 -2.49915 D13 0.10246 -0.00003 0.00000 -0.14358 -0.14241 -0.03995 D14 -3.01279 0.00003 0.00000 -0.13913 -0.13501 3.13539 D15 -0.00701 0.00005 0.00000 0.00521 0.00518 -0.00184 D16 3.11514 -0.00001 0.00000 0.00194 -0.00029 3.11485 D17 2.32792 0.00032 0.00000 0.06446 0.06669 2.39461 D18 0.88959 0.00018 0.00000 0.06270 0.06321 0.95279 D19 -1.30811 0.00013 0.00000 0.06693 0.06768 -1.24044 D20 2.94484 0.00019 0.00000 0.04786 0.04881 2.99365 D21 -1.43808 -0.00033 0.00000 0.00412 0.00240 -1.43568 D22 2.64741 -0.00039 0.00000 0.00835 0.00687 2.65428 D23 0.61717 -0.00033 0.00000 -0.01071 -0.01200 0.60517 D24 -0.73299 0.00007 0.00000 0.03998 0.04108 -0.69192 D25 -0.10852 0.00006 0.00000 0.03472 0.03582 -0.07271 D26 2.41314 0.00008 0.00000 0.03914 0.04016 2.45330 D27 3.03761 0.00007 0.00000 0.03388 0.03490 3.07251 D28 0.00591 0.00001 0.00000 -0.00096 -0.00100 0.00491 D29 -3.13904 0.00001 0.00000 -0.00034 -0.00033 -3.13936 D30 2.41080 0.00001 0.00000 -0.00286 -0.00362 2.40717 D31 0.24582 -0.00004 0.00000 -0.00386 -0.00340 0.24241 D32 -1.74447 0.00002 0.00000 -0.01875 -0.01863 -1.76310 D33 1.25980 -0.00002 0.00000 0.16645 0.16458 1.42438 D34 -0.37761 -0.00003 0.00000 0.01600 0.01524 -0.36237 D35 -0.68679 -0.00012 0.00000 0.03248 0.03246 -0.65434 D36 1.43500 -0.00014 0.00000 0.02466 0.02465 1.45965 D37 -2.89105 -0.00014 0.00000 0.02083 0.02097 -2.87008 D38 -2.50022 -0.00002 0.00000 -0.00025 -0.00024 -2.50046 D39 -0.37843 -0.00004 0.00000 -0.00808 -0.00804 -0.38647 D40 1.57870 -0.00004 0.00000 -0.01191 -0.01172 1.56698 D41 -1.10165 0.00000 0.00000 0.02373 0.02410 -1.07755 D42 0.47358 0.00002 0.00000 0.00515 0.00523 0.47881 D43 -0.17703 -0.00004 0.00000 -0.00659 -0.00683 -0.18386 D44 2.96272 0.00000 0.00000 -0.00639 -0.00673 2.95599 D45 2.96447 -0.00012 0.00000 -0.00770 -0.00757 2.95690 D46 -0.17896 -0.00007 0.00000 -0.00751 -0.00746 -0.18643 D47 -1.28809 -0.00007 0.00000 -0.02000 -0.01945 -1.30754 D48 -1.32130 -0.00017 0.00000 -0.04027 -0.03970 -1.36100 D49 -0.02840 0.00000 0.00000 0.00123 0.00133 -0.02706 D50 -3.13657 -0.00010 0.00000 -0.00083 -0.00030 -3.13686 D51 1.85360 0.00001 0.00000 -0.01883 -0.01867 1.83493 D52 1.82038 -0.00009 0.00000 -0.03909 -0.03892 1.78146 D53 3.11329 0.00007 0.00000 0.00241 0.00211 3.11540 D54 0.00512 -0.00002 0.00000 0.00035 0.00048 0.00560 D55 1.97126 0.00002 0.00000 0.01869 0.01820 1.98946 D56 -0.02891 0.00007 0.00000 0.00084 0.00075 -0.02816 D57 -3.12964 0.00008 0.00000 0.00228 0.00232 -3.12732 D58 -1.16838 -0.00003 0.00000 0.01849 0.01809 -1.15029 D59 3.11463 0.00002 0.00000 0.00064 0.00064 3.11527 D60 0.01390 0.00003 0.00000 0.00208 0.00221 0.01611 D61 -1.28194 0.00003 0.00000 0.02146 0.02195 -1.25998 D62 0.86961 0.00004 0.00000 0.02210 0.02226 0.89187 D63 2.87918 0.00004 0.00000 0.02232 0.02249 2.90168 D64 0.39626 0.00003 0.00000 0.00944 0.00998 0.40624 D65 2.54781 0.00003 0.00000 0.01009 0.01029 2.55810 D66 -1.72580 0.00004 0.00000 0.01030 0.01052 -1.71528 D67 -2.78366 0.00002 0.00000 0.00818 0.00862 -2.77504 D68 -0.63211 0.00003 0.00000 0.00883 0.00892 -0.62318 D69 1.37747 0.00003 0.00000 0.00905 0.00915 1.38662 D70 -0.55151 -0.00007 0.00000 -0.01272 -0.01315 -0.56466 D71 1.56174 -0.00006 0.00000 -0.01172 -0.01143 1.55031 D72 -2.70609 -0.00003 0.00000 -0.01133 -0.01123 -2.71732 D73 -2.71245 -0.00011 0.00000 -0.01446 -0.01503 -2.72748 D74 -0.59920 -0.00010 0.00000 -0.01345 -0.01331 -0.61251 D75 1.41615 -0.00007 0.00000 -0.01306 -0.01311 1.40304 D76 1.55413 -0.00002 0.00000 -0.01402 -0.01444 1.53969 D77 -2.61580 -0.00001 0.00000 -0.01301 -0.01273 -2.62853 D78 -0.60045 0.00002 0.00000 -0.01262 -0.01252 -0.61297 D79 -0.57859 -0.00006 0.00000 0.00470 0.00457 -0.57402 D80 1.61290 0.00015 0.00000 0.00460 0.00396 1.61686 D81 -2.61157 -0.00003 0.00000 0.00457 0.00430 -2.60726 D82 1.51253 0.00006 0.00000 -0.01325 -0.01276 1.49978 D83 1.72195 0.00010 0.00000 -0.01524 -0.01604 1.70590 D84 0.39640 0.00001 0.00000 0.00843 0.00882 0.40522 D85 -2.77648 0.00010 0.00000 0.01032 0.01032 -2.76616 D86 -0.61304 -0.00006 0.00000 -0.01370 -0.01232 -0.62536 D87 -0.40363 -0.00002 0.00000 -0.01569 -0.01561 -0.41924 D88 -1.72918 -0.00011 0.00000 0.00799 0.00926 -1.71992 D89 1.38113 -0.00002 0.00000 0.00988 0.01076 1.39189 D90 -2.62298 -0.00004 0.00000 -0.01490 -0.01432 -2.63730 D91 -2.41356 0.00001 0.00000 -0.01689 -0.01761 -2.43117 D92 2.54407 -0.00008 0.00000 0.00679 0.00726 2.55133 D93 -0.62880 0.00000 0.00000 0.00868 0.00876 -0.62005 D94 -1.59255 0.00008 0.00000 -0.02846 -0.02720 -1.61975 D95 0.57682 0.00001 0.00000 -0.03134 -0.03032 0.54651 D96 2.63559 0.00006 0.00000 -0.02941 -0.02820 2.60739 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.246393 0.001800 NO RMS Displacement 0.040608 0.001200 NO Predicted change in Energy=-1.610981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.634139 0.047774 -0.148760 2 6 0 1.448641 0.496029 -0.674174 3 6 0 1.608199 -0.838313 -0.738836 4 1 0 3.955631 0.033966 0.900382 5 1 0 0.640008 1.184143 -0.801030 6 1 0 0.989537 -1.679964 -0.964557 7 1 0 4.423127 0.178716 -0.900083 8 8 0 2.930824 -1.196913 -0.432044 9 8 0 2.656345 1.116517 -0.316712 10 6 0 -1.239091 0.601315 1.528176 11 6 0 -1.111120 -0.823323 1.213388 12 6 0 -1.830901 -1.371826 0.221948 13 6 0 -2.817735 -0.572929 -0.581609 14 6 0 -2.527276 0.940408 -0.575304 15 6 0 -1.910517 1.423377 0.707354 16 1 0 -0.769818 0.948622 2.446067 17 1 0 -0.412230 -1.400179 1.815538 18 1 0 -1.768638 -2.427871 -0.028062 19 1 0 -2.853673 -0.936706 -1.626802 20 1 0 -1.836350 1.189620 -1.414316 21 1 0 -2.019771 2.485842 0.910300 22 1 0 -3.463331 1.496275 -0.780981 23 1 0 -3.830982 -0.760553 -0.162193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292029 0.000000 3 C 2.288618 1.345403 0.000000 4 H 1.097381 2.996286 2.993049 0.000000 5 H 3.268274 1.069336 2.243121 3.900137 0.000000 6 H 3.262594 2.242776 1.068676 3.900419 2.889986 7 H 1.097331 2.999881 2.997360 1.865791 3.915697 8 O 1.457446 2.263083 1.404297 2.083423 3.324667 9 O 1.458253 1.404042 2.257910 2.083598 2.074790 10 C 5.183328 3.476397 3.913941 5.263188 3.048917 11 C 5.013157 3.443249 3.347552 5.148290 3.339797 12 C 5.658565 3.879087 3.610423 5.993370 3.699304 13 C 6.496100 4.399228 4.436671 6.960109 3.884769 14 C 6.240334 4.001895 4.504747 6.710244 3.184657 15 C 5.776541 3.748671 4.425841 6.031535 2.972815 16 H 5.190326 3.855166 4.357947 5.055255 3.547776 17 H 4.725266 3.641032 3.304944 4.687483 3.825225 18 H 5.944189 4.395172 3.799332 6.299992 4.409727 19 H 6.726479 4.633588 4.550436 7.327721 4.169617 20 H 5.729896 3.438029 4.053851 6.343533 2.551176 21 H 6.247599 4.301139 5.189588 6.458888 3.420160 22 H 7.271310 5.013918 5.583234 7.746376 4.115242 23 H 7.508769 5.451197 5.470216 7.898840 4.917286 6 7 8 9 10 6 H 0.000000 7 H 3.904918 0.000000 8 O 2.070145 2.082879 0.000000 9 O 3.319376 2.083581 2.332509 0.000000 10 C 4.047806 6.175414 4.946137 4.340906 0.000000 11 C 3.144844 6.008222 4.379992 4.505328 1.464603 12 C 3.075324 6.540337 4.809608 5.159204 2.439213 13 C 3.983403 7.286733 5.784259 5.734976 2.884815 14 C 4.402935 6.999554 5.863404 5.193054 2.489786 15 C 4.564683 6.651923 5.621630 4.690320 1.341770 16 H 4.651574 6.225443 5.155733 4.404512 1.087824 17 H 3.126045 5.766124 4.033478 4.505153 2.184549 18 H 3.007311 6.774412 4.874771 5.676837 3.446486 19 H 3.970046 7.397574 5.912322 6.024314 3.863454 20 H 4.052461 6.361401 5.420917 4.625407 3.059588 21 H 5.470371 7.078930 6.314504 5.024607 2.131355 22 H 5.472681 7.996647 6.946959 6.149000 3.328724 23 H 4.972576 8.340085 6.781242 6.755197 3.380819 11 12 13 14 15 11 C 0.000000 12 C 1.342346 0.000000 13 C 2.489427 1.502591 0.000000 14 C 2.883689 2.543024 1.540972 0.000000 15 C 2.437779 2.838154 2.543562 1.502951 0.000000 16 H 2.185354 3.384831 3.959280 3.495341 2.133005 17 H 1.088023 2.133767 3.495298 3.958268 3.383105 18 H 2.132628 1.087020 2.201779 3.495755 3.923401 19 H 3.334071 2.157144 1.107274 2.176176 3.450772 20 H 3.388617 3.039473 2.182452 1.115090 2.135796 21 H 3.445008 3.923149 3.495514 2.202940 1.087177 22 H 3.858878 3.449159 2.176729 1.107922 2.152136 23 H 3.048575 2.126392 1.112556 2.182563 3.035432 16 17 18 19 20 16 H 0.000000 17 H 2.458109 0.000000 18 H 4.303447 2.508955 0.000000 19 H 4.948250 4.245604 2.440664 0.000000 20 H 4.012247 4.378028 3.874600 2.366719 0.000000 21 H 2.506793 4.301720 5.008809 4.341211 2.667896 22 H 4.238959 4.943741 4.340253 2.646979 1.772630 23 H 4.369785 4.001050 2.655410 1.769532 3.057702 21 22 23 21 H 0.000000 22 H 2.433832 0.000000 23 H 3.869083 2.368827 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.512173 0.229491 0.178823 2 6 0 1.373253 0.475999 -0.607084 3 6 0 1.591712 -0.842660 -0.453708 4 1 0 3.728503 0.387677 1.242977 5 1 0 0.554260 1.092939 -0.910591 6 1 0 1.032627 -1.740759 -0.605070 7 1 0 4.365796 0.291219 -0.507946 8 8 0 2.890750 -1.079729 0.024149 9 8 0 2.513820 1.207100 -0.238397 10 6 0 -1.521379 0.757717 1.297405 11 6 0 -1.305947 -0.688633 1.215409 12 6 0 -1.901493 -1.415353 0.256714 13 6 0 -2.835101 -0.798240 -0.745947 14 6 0 -2.607502 0.713098 -0.942545 15 6 0 -2.140600 1.412329 0.303224 16 1 0 -1.159572 1.261281 2.191207 17 1 0 -0.647583 -1.131746 1.959722 18 1 0 -1.772560 -2.491717 0.176535 19 1 0 -2.752786 -1.313222 -1.722715 20 1 0 -1.847433 0.873397 -1.742560 21 1 0 -2.311852 2.485553 0.331793 22 1 0 -3.540091 1.180900 -1.315280 23 1 0 -3.876569 -0.976975 -0.397840 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1243643 0.5440249 0.5069825 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.1780066387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.012059 -0.002294 -0.000684 Ang= 1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.585102123717E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9984 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 -0.000047045 0.000178798 -0.000095503 2 6 0.000861941 -0.001270633 0.001073380 3 6 -0.000669337 -0.000125513 -0.000631987 4 1 0.000014276 0.000023814 0.000009599 5 1 0.000431293 0.000292712 0.000159577 6 1 0.000190782 0.000047749 0.000335212 7 1 0.000015518 0.000068613 -0.000009313 8 8 -0.000315400 -0.000026761 -0.000235859 9 8 -0.000324793 0.000828348 -0.000279781 10 6 0.000119891 -0.000279703 -0.000153359 11 6 -0.000222461 -0.000281151 -0.000098942 12 6 -0.000565814 -0.000007207 -0.000375068 13 6 0.000499552 0.000186566 0.000442311 14 6 0.000935696 0.000050553 -0.000551486 15 6 -0.000051480 0.000557208 -0.001340871 16 1 -0.000067493 -0.000041711 -0.000001062 17 1 -0.000022346 -0.000029754 -0.000027939 18 1 0.000102556 0.000012016 0.000028410 19 1 0.000175127 -0.000124457 0.000153230 20 1 -0.001153257 -0.000075953 0.001622989 21 1 -0.000098824 0.000021586 0.000010974 22 1 0.000093921 -0.000162883 -0.000076579 23 1 0.000097696 0.000157762 0.000042069 ------------------------------------------------------------------- Cartesian Forces: Max 0.001622989 RMS 0.000458917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001546212 RMS 0.000198775 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00086 0.00020 0.00031 0.00424 0.00553 Eigenvalues --- 0.00583 0.00699 0.00858 0.01016 0.01309 Eigenvalues --- 0.01424 0.01481 0.01623 0.01682 0.01907 Eigenvalues --- 0.02022 0.02227 0.02316 0.02669 0.02959 Eigenvalues --- 0.03145 0.03298 0.03975 0.04555 0.04682 Eigenvalues --- 0.04999 0.05616 0.05646 0.05689 0.05851 Eigenvalues --- 0.06664 0.07254 0.08477 0.08568 0.08898 Eigenvalues --- 0.10029 0.10170 0.10920 0.12906 0.18726 Eigenvalues --- 0.20761 0.21330 0.22702 0.23032 0.23589 Eigenvalues --- 0.23993 0.25056 0.25230 0.26251 0.26497 Eigenvalues --- 0.26699 0.27629 0.28412 0.29506 0.30134 Eigenvalues --- 0.31843 0.32363 0.32902 0.38942 0.42111 Eigenvalues --- 0.57793 0.58298 0.67465 Eigenvectors required to have negative eigenvalues: R14 D33 D37 R11 A15 1 0.57468 -0.23173 -0.20689 0.19226 0.18118 R8 D36 R13 D23 D20 1 0.18062 -0.17493 0.15825 -0.15126 -0.15110 RFO step: Lambda0=1.885235198D-06 Lambda=-2.40325686D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.03857513 RMS(Int)= 0.00223928 Iteration 2 RMS(Cart)= 0.00167878 RMS(Int)= 0.00079355 Iteration 3 RMS(Cart)= 0.00000637 RMS(Int)= 0.00079354 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00079354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07375 0.00001 0.00000 -0.00005 -0.00005 2.07370 R2 2.07365 0.00003 0.00000 0.00000 0.00000 2.07366 R3 2.75417 0.00032 0.00000 -0.00033 -0.00068 2.75349 R4 2.75570 -0.00014 0.00000 -0.00011 -0.00022 2.75548 R5 2.54244 -0.00009 0.00000 -0.00024 0.00032 2.54276 R6 2.02075 -0.00001 0.00000 0.00154 0.00218 2.02293 R7 2.65325 -0.00018 0.00000 -0.00024 0.00004 2.65330 R8 7.08396 -0.00001 0.00000 0.02652 0.02539 7.10935 R9 2.01951 -0.00019 0.00000 -0.00151 -0.00120 2.01831 R10 2.65374 -0.00024 0.00000 0.00022 0.00013 2.65386 R11 5.61781 -0.00028 0.00000 -0.06265 -0.06306 5.55475 R12 4.82102 0.00032 0.00000 0.23056 0.23080 5.05183 R13 5.81152 0.00017 0.00000 -0.00154 -0.00095 5.81057 R14 7.50230 -0.00033 0.00000 0.09650 0.09601 7.59831 R15 2.76770 0.00011 0.00000 0.00086 0.00073 2.76843 R16 2.53558 0.00023 0.00000 0.00021 -0.00012 2.53546 R17 2.05569 -0.00004 0.00000 0.00004 0.00004 2.05573 R18 2.53667 -0.00031 0.00000 0.00055 0.00066 2.53733 R19 2.05607 -0.00001 0.00000 -0.00004 -0.00004 2.05602 R20 2.83949 -0.00049 0.00000 -0.00101 -0.00048 2.83901 R21 2.05417 -0.00001 0.00000 -0.00010 -0.00010 2.05407 R22 2.91202 -0.00019 0.00000 0.00001 0.00001 2.91203 R23 2.09244 -0.00006 0.00000 -0.00130 -0.00139 2.09105 R24 2.10243 -0.00010 0.00000 0.00001 0.00001 2.10244 R25 2.84017 -0.00087 0.00000 -0.00106 -0.00035 2.83981 R26 2.10721 -0.00155 0.00000 -0.00311 -0.00104 2.10617 R27 2.09367 -0.00015 0.00000 -0.00025 -0.00025 2.09342 R28 2.05447 0.00003 0.00000 -0.00016 -0.00016 2.05431 A1 2.03247 -0.00001 0.00000 0.00002 0.00002 2.03249 A2 1.89279 0.00002 0.00000 0.00007 0.00009 1.89287 A3 1.89207 -0.00002 0.00000 0.00007 0.00012 1.89218 A4 1.89209 0.00004 0.00000 0.00007 0.00012 1.89221 A5 1.89209 -0.00007 0.00000 0.00001 0.00002 1.89211 A6 1.85453 0.00006 0.00000 -0.00028 -0.00041 1.85413 A7 2.37775 0.00001 0.00000 -0.00011 -0.00158 2.37617 A8 1.92679 0.00050 0.00000 -0.00030 -0.00152 1.92527 A9 1.94909 -0.00003 0.00000 0.00767 0.00693 1.95602 A10 1.97826 -0.00052 0.00000 0.00027 0.00286 1.98112 A11 2.17442 -0.00018 0.00000 0.04379 0.04358 2.21800 A12 2.37833 0.00020 0.00000 0.00049 -0.00023 2.37810 A13 1.93313 -0.00031 0.00000 0.00007 0.00081 1.93394 A14 1.97172 0.00011 0.00000 -0.00057 -0.00058 1.97114 A15 2.44017 -0.00018 0.00000 -0.03345 -0.03656 2.40361 A16 0.77990 -0.00043 0.00000 -0.00355 -0.00459 0.77530 A17 1.95037 -0.00005 0.00000 0.01676 0.01667 1.96704 A18 2.03555 -0.00013 0.00000 0.02849 0.02819 2.06374 A19 0.56941 -0.00006 0.00000 -0.01120 -0.01110 0.55831 A20 1.85343 0.00005 0.00000 0.00008 -0.00006 1.85336 A21 1.85688 -0.00032 0.00000 0.00044 0.00119 1.85807 A22 2.10388 0.00000 0.00000 0.00068 0.00010 2.10398 A23 2.04229 -0.00002 0.00000 -0.00076 -0.00047 2.04182 A24 2.13701 0.00002 0.00000 0.00007 0.00036 2.13738 A25 2.10524 -0.00004 0.00000 0.00025 0.00033 2.10556 A26 2.04081 0.00007 0.00000 -0.00025 -0.00029 2.04052 A27 2.13714 -0.00002 0.00000 0.00000 -0.00004 2.13710 A28 1.40416 -0.00004 0.00000 -0.02341 -0.02315 1.38101 A29 2.03674 -0.00002 0.00000 0.02724 0.02670 2.06344 A30 1.32986 0.00003 0.00000 -0.00278 -0.00249 1.32737 A31 2.12927 -0.00010 0.00000 -0.00198 -0.00162 2.12764 A32 2.13664 -0.00005 0.00000 -0.00134 -0.00154 2.13510 A33 2.01656 0.00015 0.00000 0.00343 0.00325 2.01982 A34 1.97813 0.00016 0.00000 -0.00066 -0.00118 1.97695 A35 1.92990 -0.00010 0.00000 -0.00059 -0.00007 1.92984 A36 1.88269 0.00002 0.00000 0.00044 0.00041 1.88310 A37 1.90988 -0.00001 0.00000 0.00127 0.00100 1.91088 A38 1.91319 -0.00009 0.00000 -0.00122 -0.00071 1.91248 A39 1.84511 0.00001 0.00000 0.00083 0.00064 1.84575 A40 1.97842 0.00014 0.00000 0.00015 -0.00021 1.97821 A41 1.91049 0.00006 0.00000 -0.00039 -0.00137 1.90912 A42 1.90997 -0.00007 0.00000 -0.00003 0.00049 1.91047 A43 1.89236 -0.00013 0.00000 -0.00020 0.00099 1.89334 A44 1.92188 -0.00002 0.00000 0.00001 -0.00039 1.92149 A45 1.84594 0.00002 0.00000 0.00049 0.00052 1.84646 A46 1.18692 -0.00003 0.00000 -0.04342 -0.04278 1.14414 A47 1.54450 0.00001 0.00000 0.03970 0.03919 1.58369 A48 1.98297 0.00005 0.00000 0.00415 0.00366 1.98663 A49 1.40176 -0.00009 0.00000 -0.06173 -0.06281 1.33896 A50 1.46378 0.00014 0.00000 0.06597 0.06613 1.52992 A51 1.83338 -0.00001 0.00000 -0.00009 0.00032 1.83370 A52 2.13004 -0.00016 0.00000 -0.00253 -0.00181 2.12823 A53 2.13511 0.00017 0.00000 0.00185 0.00173 2.13684 A54 2.01763 -0.00001 0.00000 0.00071 0.00011 2.01774 A55 1.44308 0.00005 0.00000 -0.02001 -0.02010 1.42298 A56 2.00434 0.00036 0.00000 -0.06416 -0.06463 1.93971 D1 2.02507 0.00000 0.00000 0.00153 0.00148 2.02656 D2 -2.03638 0.00002 0.00000 0.00165 0.00165 -2.03473 D3 -0.00580 -0.00001 0.00000 0.00155 0.00152 -0.00429 D4 -2.02665 -0.00002 0.00000 -0.00218 -0.00218 -2.02883 D5 2.03528 0.00005 0.00000 -0.00226 -0.00230 2.03298 D6 0.00471 0.00001 0.00000 -0.00220 -0.00223 0.00248 D7 0.03466 0.00014 0.00000 0.00706 0.00967 0.04433 D8 -3.11050 0.00010 0.00000 0.00493 0.00763 -3.10287 D9 -3.13999 0.00006 0.00000 0.00098 0.00077 -3.13922 D10 -0.00197 0.00001 0.00000 -0.00115 -0.00126 -0.00323 D11 0.64601 -0.00020 0.00000 -0.07638 -0.07725 0.56876 D12 -2.49915 -0.00025 0.00000 -0.07851 -0.07928 -2.57844 D13 -0.03995 0.00009 0.00000 -0.13486 -0.13355 -0.17350 D14 3.13539 0.00016 0.00000 -0.12865 -0.12439 3.01100 D15 -0.00184 -0.00002 0.00000 0.00210 0.00219 0.00035 D16 3.11485 -0.00007 0.00000 -0.00248 -0.00460 3.11025 D17 2.39461 0.00041 0.00000 0.07204 0.07436 2.46897 D18 0.95279 0.00012 0.00000 0.05994 0.06050 1.01329 D19 -1.24044 0.00029 0.00000 0.06928 0.06997 -1.17046 D20 2.99365 0.00029 0.00000 0.04866 0.04966 3.04331 D21 -1.43568 -0.00050 0.00000 -0.00816 -0.01005 -1.44573 D22 2.65428 -0.00033 0.00000 0.00118 -0.00058 2.65370 D23 0.60517 -0.00033 0.00000 -0.01943 -0.02089 0.58428 D24 -0.69192 0.00013 0.00000 0.04452 0.04535 -0.64656 D25 -0.07271 0.00004 0.00000 0.03663 0.03745 -0.03526 D26 2.45330 0.00017 0.00000 0.04668 0.04742 2.50072 D27 3.07251 0.00009 0.00000 0.03879 0.03951 3.11202 D28 0.00491 0.00000 0.00000 -0.00030 -0.00021 0.00470 D29 -3.13936 -0.00003 0.00000 -0.00190 -0.00174 -3.14110 D30 2.40717 -0.00021 0.00000 -0.00437 -0.00510 2.40208 D31 0.24241 -0.00003 0.00000 0.00152 0.00211 0.24452 D32 -1.76310 -0.00005 0.00000 -0.01547 -0.01539 -1.77849 D33 1.42438 -0.00008 0.00000 0.14993 0.14841 1.57279 D34 -0.36237 -0.00018 0.00000 0.00582 0.00515 -0.35722 D35 -0.65434 -0.00013 0.00000 0.03033 0.03026 -0.62408 D36 1.45965 -0.00026 0.00000 0.01965 0.01958 1.47922 D37 -2.87008 -0.00008 0.00000 0.02056 0.02058 -2.84950 D38 -2.50046 0.00002 0.00000 0.00250 0.00249 -2.49797 D39 -0.38647 -0.00011 0.00000 -0.00819 -0.00820 -0.39467 D40 1.56698 0.00007 0.00000 -0.00728 -0.00719 1.55979 D41 -1.07755 0.00000 0.00000 0.02310 0.02344 -1.05411 D42 0.47881 0.00006 0.00000 0.00481 0.00487 0.48367 D43 -0.18386 0.00000 0.00000 -0.00219 -0.00241 -0.18627 D44 2.95599 -0.00001 0.00000 -0.00184 -0.00212 2.95387 D45 2.95690 -0.00006 0.00000 -0.00439 -0.00430 2.95261 D46 -0.18643 -0.00007 0.00000 -0.00403 -0.00400 -0.19043 D47 -1.30754 -0.00007 0.00000 -0.02124 -0.02088 -1.32842 D48 -1.36100 -0.00013 0.00000 -0.03990 -0.03943 -1.40043 D49 -0.02706 0.00002 0.00000 -0.00060 -0.00052 -0.02758 D50 -3.13686 -0.00006 0.00000 -0.00200 -0.00152 -3.13838 D51 1.83493 -0.00001 0.00000 -0.01892 -0.01889 1.81604 D52 1.78146 -0.00007 0.00000 -0.03759 -0.03744 1.74403 D53 3.11540 0.00008 0.00000 0.00171 0.00147 3.11688 D54 0.00560 0.00000 0.00000 0.00031 0.00048 0.00608 D55 1.98946 -0.00007 0.00000 0.01699 0.01658 2.00605 D56 -0.02816 -0.00001 0.00000 -0.00072 -0.00080 -0.02896 D57 -3.12732 -0.00004 0.00000 -0.00378 -0.00374 -3.13107 D58 -1.15029 -0.00005 0.00000 0.01661 0.01627 -1.13402 D59 3.11527 0.00000 0.00000 -0.00110 -0.00111 3.11416 D60 0.01611 -0.00002 0.00000 -0.00416 -0.00405 0.01205 D61 -1.25998 0.00011 0.00000 0.01895 0.01947 -1.24051 D62 0.89187 0.00013 0.00000 0.01969 0.01987 0.91175 D63 2.90168 0.00011 0.00000 0.02061 0.02083 2.92251 D64 0.40624 0.00000 0.00000 0.00563 0.00610 0.41234 D65 2.55810 0.00002 0.00000 0.00636 0.00650 2.56460 D66 -1.71528 0.00000 0.00000 0.00729 0.00746 -1.70782 D67 -2.77504 0.00001 0.00000 0.00840 0.00876 -2.76628 D68 -0.62318 0.00004 0.00000 0.00914 0.00916 -0.61402 D69 1.38662 0.00001 0.00000 0.01006 0.01012 1.39674 D70 -0.56466 -0.00008 0.00000 -0.00855 -0.00886 -0.57352 D71 1.55031 -0.00011 0.00000 -0.00900 -0.00871 1.54160 D72 -2.71732 -0.00010 0.00000 -0.00865 -0.00858 -2.72589 D73 -2.72748 -0.00006 0.00000 -0.00828 -0.00869 -2.73617 D74 -0.61251 -0.00009 0.00000 -0.00872 -0.00855 -0.62106 D75 1.40304 -0.00008 0.00000 -0.00837 -0.00841 1.39463 D76 1.53969 -0.00002 0.00000 -0.00931 -0.00963 1.53006 D77 -2.62853 -0.00005 0.00000 -0.00975 -0.00948 -2.63801 D78 -0.61297 -0.00004 0.00000 -0.00940 -0.00934 -0.62232 D79 -0.57402 -0.00012 0.00000 0.00541 0.00531 -0.56871 D80 1.61686 0.00001 0.00000 0.00506 0.00447 1.62133 D81 -2.60726 -0.00010 0.00000 0.00473 0.00450 -2.60276 D82 1.49978 -0.00002 0.00000 -0.01832 -0.01794 1.48184 D83 1.70590 -0.00002 0.00000 -0.02363 -0.02480 1.68110 D84 0.40522 -0.00005 0.00000 0.00575 0.00609 0.41131 D85 -2.76616 0.00004 0.00000 0.00709 0.00705 -2.75911 D86 -0.62536 -0.00009 0.00000 -0.01778 -0.01676 -0.64213 D87 -0.41924 -0.00009 0.00000 -0.02308 -0.02363 -0.44287 D88 -1.71992 -0.00012 0.00000 0.00630 0.00726 -1.71266 D89 1.39189 -0.00003 0.00000 0.00763 0.00822 1.40011 D90 -2.63730 -0.00003 0.00000 -0.01826 -0.01773 -2.65503 D91 -2.43117 -0.00003 0.00000 -0.02356 -0.02460 -2.45578 D92 2.55133 -0.00005 0.00000 0.00582 0.00629 2.55762 D93 -0.62005 0.00003 0.00000 0.00715 0.00725 -0.61280 D94 -1.61975 0.00004 0.00000 -0.01792 -0.01691 -1.63666 D95 0.54651 0.00016 0.00000 -0.01812 -0.01740 0.52910 D96 2.60739 0.00008 0.00000 -0.01795 -0.01709 2.59030 Item Value Threshold Converged? Maximum Force 0.001546 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.262610 0.001800 NO RMS Displacement 0.039613 0.001200 NO Predicted change in Energy=-1.307615D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.676506 0.024729 -0.160932 2 6 0 1.476259 0.503424 -0.593927 3 6 0 1.626461 -0.828321 -0.714153 4 1 0 4.034748 -0.030788 0.874816 5 1 0 0.664512 1.197954 -0.662062 6 1 0 0.996546 -1.657528 -0.951508 7 1 0 4.439176 0.181170 -0.934235 8 8 0 2.956593 -1.204685 -0.466486 9 8 0 2.699271 1.103005 -0.253128 10 6 0 -1.243613 0.620510 1.495200 11 6 0 -1.104063 -0.804143 1.183626 12 6 0 -1.836143 -1.366253 0.208470 13 6 0 -2.848416 -0.581824 -0.577022 14 6 0 -2.570009 0.933766 -0.586692 15 6 0 -1.938686 1.431320 0.683021 16 1 0 -0.764197 0.976222 2.404615 17 1 0 -0.386608 -1.369542 1.774667 18 1 0 -1.761761 -2.421995 -0.039265 19 1 0 -2.905672 -0.953236 -1.617789 20 1 0 -1.893756 1.180231 -1.437654 21 1 0 -2.059202 2.493046 0.882988 22 1 0 -3.513037 1.481019 -0.782683 23 1 0 -3.849892 -0.774052 -0.132179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292972 0.000000 3 C 2.288326 1.345571 0.000000 4 H 1.097357 2.998075 2.993448 0.000000 5 H 3.271039 1.070489 2.243624 3.902601 0.000000 6 H 3.261470 2.242254 1.068042 3.900310 2.889256 7 H 1.097331 2.999756 2.996477 1.865784 3.918675 8 O 1.457086 2.263905 1.404364 2.083157 3.326343 9 O 1.458139 1.404065 2.256876 2.083565 2.077615 10 C 5.225448 3.431598 3.900984 5.354453 2.937373 11 C 5.034750 3.395215 3.325343 5.205845 3.246970 12 C 5.697420 3.887356 3.623566 6.057627 3.685954 13 C 6.566250 4.458796 4.483758 7.056162 3.938972 14 C 6.326656 4.069094 4.553192 6.832949 3.246167 15 C 5.849884 3.762106 4.446161 6.152761 2.939448 16 H 5.216053 3.772854 4.324157 5.136558 3.390410 17 H 4.711627 3.548029 3.246474 4.706420 3.692498 18 H 5.964564 4.398921 3.804645 6.336635 4.402126 19 H 6.812042 4.729849 4.623028 7.431919 4.276359 20 H 5.830354 3.539342 4.116997 6.477750 2.673311 21 H 6.330933 4.317332 5.212145 6.595910 3.388667 22 H 7.361854 5.087671 5.634909 7.874131 4.188866 23 H 7.568722 5.496639 5.507457 7.983360 4.954738 6 7 8 9 10 6 H 0.000000 7 H 3.902923 0.000000 8 O 2.069323 2.082651 0.000000 9 O 3.317763 2.083496 2.331774 0.000000 10 C 4.024195 6.195907 4.982096 4.340022 0.000000 11 C 3.114421 6.015286 4.401389 4.490749 1.464988 12 C 3.074819 6.563529 4.842725 5.184620 2.440080 13 C 4.010126 7.336126 5.839375 5.806925 2.883591 14 C 4.423596 7.058035 5.927120 5.282539 2.488318 15 C 4.563798 6.697426 5.677469 4.742870 1.341705 16 H 4.615237 6.233387 5.181105 4.367526 1.087845 17 H 3.070518 5.747264 4.028267 4.443882 2.184689 18 H 3.004140 6.784472 4.891547 5.689655 3.446722 19 H 4.020853 7.463304 5.979538 6.124199 3.863912 20 H 4.079590 6.430986 5.491528 4.743940 3.055749 21 H 5.470853 7.132740 6.375931 5.085866 2.132224 22 H 5.496847 8.059173 7.012069 6.246287 3.328590 23 H 4.993975 8.382386 6.828283 6.813920 3.374293 11 12 13 14 15 11 C 0.000000 12 C 1.342698 0.000000 13 C 2.488388 1.502339 0.000000 14 C 2.881554 2.541835 1.540979 0.000000 15 C 2.438134 2.839388 2.543239 1.502764 0.000000 16 H 2.185411 3.385159 3.957477 3.494378 2.133172 17 H 1.088001 2.134042 3.494487 3.955816 3.383115 18 H 2.132012 1.086967 2.203686 3.494864 3.924415 19 H 3.334060 2.156316 1.106537 2.176375 3.451796 20 H 3.381193 3.032758 2.181032 1.114540 2.135961 21 H 3.445886 3.924145 3.494183 2.202780 1.087094 22 H 3.858950 3.449829 2.177003 1.107791 2.151590 23 H 3.044968 2.126483 1.112561 2.182046 3.030004 16 17 18 19 20 16 H 0.000000 17 H 2.458051 0.000000 18 H 4.302971 2.507799 0.000000 19 H 4.948581 4.245910 2.440804 0.000000 20 H 4.010056 4.369421 3.866387 2.368143 0.000000 21 H 2.508614 4.302586 5.009656 4.341343 2.671373 22 H 4.239081 4.943713 4.342023 2.644219 1.772437 23 H 4.361226 3.998126 2.661699 1.769378 3.057769 21 22 23 21 H 0.000000 22 H 2.431521 0.000000 23 H 3.861485 2.371070 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.552606 0.217309 0.137558 2 6 0 1.382511 0.483594 -0.553458 3 6 0 1.600358 -0.837627 -0.421258 4 1 0 3.816814 0.363991 1.192485 5 1 0 0.551185 1.106895 -0.811025 6 1 0 1.031103 -1.730948 -0.557789 7 1 0 4.375254 0.281184 -0.585840 8 8 0 2.917300 -1.086556 -0.001807 9 8 0 2.542286 1.203947 -0.225716 10 6 0 -1.519304 0.802937 1.250249 11 6 0 -1.290570 -0.643539 1.210542 12 6 0 -1.905604 -1.408700 0.294518 13 6 0 -2.874790 -0.833629 -0.698957 14 6 0 -2.662286 0.670813 -0.956075 15 6 0 -2.171613 1.417880 0.251995 16 1 0 -1.140737 1.338966 2.117870 17 1 0 -0.606381 -1.054421 1.950006 18 1 0 -1.763447 -2.485247 0.246190 19 1 0 -2.820682 -1.383219 -1.657835 20 1 0 -1.922401 0.804602 -1.778796 21 1 0 -2.355564 2.489292 0.248622 22 1 0 -3.606193 1.119399 -1.323514 23 1 0 -3.903483 -1.003841 -0.310871 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1625740 0.5358785 0.4977430 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.7523747486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.011832 -0.002014 -0.000662 Ang= 1.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.586352340498E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9984 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 -0.000092681 0.000219762 -0.000114771 2 6 0.000911683 -0.001603249 0.001368908 3 6 -0.000663675 0.000120888 -0.000698607 4 1 0.000019457 0.000049572 0.000023501 5 1 0.000930395 0.000123898 -0.000023429 6 1 -0.000024705 -0.000217917 0.000212161 7 1 0.000038879 0.000087862 -0.000009716 8 8 -0.000429327 -0.000098551 -0.000285048 9 8 -0.000503939 0.001332086 -0.000264787 10 6 0.000112900 -0.000502803 0.000064127 11 6 -0.000397015 -0.000215910 -0.000232430 12 6 -0.000016791 0.000270267 0.000129205 13 6 0.000396110 0.000195269 0.000712879 14 6 0.000691531 -0.000009099 -0.000658535 15 6 -0.000087203 0.000416738 -0.001368459 16 1 -0.000039546 -0.000034124 -0.000004461 17 1 -0.000011927 -0.000023429 -0.000017545 18 1 -0.000151943 0.000018834 -0.000038985 19 1 0.000121732 -0.000152898 -0.000204879 20 1 -0.000870284 0.000111617 0.001455013 21 1 -0.000013943 0.000017836 0.000072589 22 1 0.000014628 -0.000182865 -0.000146478 23 1 0.000065665 0.000076213 0.000029748 ------------------------------------------------------------------- Cartesian Forces: Max 0.001603249 RMS 0.000496431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001252933 RMS 0.000210303 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00085 0.00026 0.00035 0.00414 0.00553 Eigenvalues --- 0.00579 0.00696 0.00855 0.01010 0.01303 Eigenvalues --- 0.01418 0.01472 0.01615 0.01674 0.01885 Eigenvalues --- 0.01987 0.02221 0.02313 0.02666 0.02949 Eigenvalues --- 0.03099 0.03269 0.03948 0.04512 0.04606 Eigenvalues --- 0.04962 0.05565 0.05629 0.05684 0.05830 Eigenvalues --- 0.06567 0.07252 0.08436 0.08562 0.08895 Eigenvalues --- 0.10002 0.10165 0.10886 0.12757 0.18257 Eigenvalues --- 0.20723 0.21368 0.22640 0.23022 0.23548 Eigenvalues --- 0.23980 0.25051 0.25225 0.26241 0.26492 Eigenvalues --- 0.26688 0.27622 0.28397 0.29457 0.30085 Eigenvalues --- 0.31778 0.32328 0.32813 0.38908 0.42113 Eigenvalues --- 0.57742 0.58193 0.67389 Eigenvectors required to have negative eigenvalues: R14 D37 R8 A15 R11 1 0.60706 -0.19921 0.18978 0.18312 0.17910 D33 D36 R13 D23 A29 1 -0.17678 -0.16814 0.15602 -0.15540 0.15525 RFO step: Lambda0=1.590977994D-05 Lambda=-1.68331917D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.895 Iteration 1 RMS(Cart)= 0.03928359 RMS(Int)= 0.00306326 Iteration 2 RMS(Cart)= 0.00233712 RMS(Int)= 0.00107061 Iteration 3 RMS(Cart)= 0.00001433 RMS(Int)= 0.00107055 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00107055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07370 0.00003 0.00000 -0.00003 -0.00003 2.07367 R2 2.07366 0.00005 0.00000 0.00000 0.00000 2.07366 R3 2.75349 0.00050 0.00000 0.00036 0.00003 2.75352 R4 2.75548 -0.00013 0.00000 0.00049 0.00041 2.75589 R5 2.54276 -0.00017 0.00000 -0.00111 -0.00025 2.54251 R6 2.02293 -0.00034 0.00000 -0.00100 0.00025 2.02318 R7 2.65330 -0.00024 0.00000 -0.00079 -0.00050 2.65280 R8 7.10935 -0.00014 0.00000 -0.00555 -0.00711 7.10224 R9 2.01831 0.00011 0.00000 -0.00018 0.00041 2.01872 R10 2.65386 -0.00032 0.00000 0.00030 0.00020 2.65407 R11 5.55475 -0.00006 0.00000 -0.06840 -0.06898 5.48577 R12 5.05183 0.00030 0.00000 0.23998 0.24038 5.29221 R13 5.81057 0.00020 0.00000 -0.02128 -0.02060 5.78997 R14 7.59831 -0.00035 0.00000 -0.01395 -0.01444 7.58387 R15 2.76843 -0.00006 0.00000 0.00061 0.00033 2.76876 R16 2.53546 0.00036 0.00000 0.00099 0.00055 2.53601 R17 2.05573 -0.00003 0.00000 0.00003 0.00003 2.05576 R18 2.53733 -0.00051 0.00000 -0.00028 -0.00024 2.53710 R19 2.05602 -0.00001 0.00000 0.00011 0.00011 2.05613 R20 2.83901 -0.00033 0.00000 -0.00064 -0.00019 2.83882 R21 2.05407 -0.00002 0.00000 0.00016 0.00016 2.05423 R22 2.91203 -0.00024 0.00000 -0.00018 -0.00032 2.91171 R23 2.09105 0.00026 0.00000 0.00122 0.00101 2.09206 R24 2.10244 -0.00006 0.00000 0.00009 0.00009 2.10253 R25 2.83981 -0.00071 0.00000 0.00082 0.00170 2.84151 R26 2.10617 -0.00125 0.00000 0.00045 0.00304 2.10921 R27 2.09342 -0.00008 0.00000 0.00004 0.00004 2.09346 R28 2.05431 0.00003 0.00000 0.00008 0.00008 2.05439 A1 2.03249 -0.00002 0.00000 -0.00001 -0.00001 2.03248 A2 1.89287 0.00002 0.00000 0.00040 0.00040 1.89327 A3 1.89218 -0.00006 0.00000 -0.00077 -0.00075 1.89144 A4 1.89221 0.00004 0.00000 -0.00041 -0.00037 1.89184 A5 1.89211 -0.00010 0.00000 0.00056 0.00057 1.89268 A6 1.85413 0.00014 0.00000 0.00027 0.00018 1.85431 A7 2.37617 -0.00005 0.00000 0.00322 0.00170 2.37787 A8 1.92527 0.00080 0.00000 0.00229 0.00102 1.92629 A9 1.95602 -0.00010 0.00000 -0.00390 -0.00525 1.95077 A10 1.98112 -0.00075 0.00000 -0.00569 -0.00306 1.97806 A11 2.21800 -0.00043 0.00000 0.04729 0.04786 2.26587 A12 2.37810 0.00027 0.00000 0.00240 0.00169 2.37979 A13 1.93394 -0.00044 0.00000 -0.00134 -0.00063 1.93331 A14 1.97114 0.00017 0.00000 -0.00105 -0.00105 1.97009 A15 2.40361 -0.00010 0.00000 -0.07431 -0.07631 2.32730 A16 0.77530 -0.00038 0.00000 -0.00642 -0.00736 0.76794 A17 1.96704 -0.00015 0.00000 0.02148 0.02107 1.98811 A18 2.06374 -0.00015 0.00000 0.04553 0.04519 2.10892 A19 0.55831 0.00003 0.00000 0.00111 0.00135 0.55966 A20 1.85336 0.00004 0.00000 0.00022 0.00009 1.85345 A21 1.85807 -0.00054 0.00000 -0.00145 -0.00067 1.85739 A22 2.10398 -0.00007 0.00000 0.00033 -0.00029 2.10369 A23 2.04182 0.00002 0.00000 -0.00027 0.00004 2.04186 A24 2.13738 0.00005 0.00000 -0.00007 0.00024 2.13762 A25 2.10556 -0.00001 0.00000 -0.00031 -0.00008 2.10548 A26 2.04052 0.00004 0.00000 0.00004 -0.00008 2.04044 A27 2.13710 -0.00003 0.00000 0.00028 0.00016 2.13726 A28 1.38101 0.00003 0.00000 -0.00985 -0.00963 1.37137 A29 2.06344 -0.00012 0.00000 -0.00445 -0.00540 2.05804 A30 1.32737 0.00011 0.00000 0.01922 0.01983 1.34719 A31 2.12764 0.00000 0.00000 0.00023 0.00056 2.12820 A32 2.13510 0.00004 0.00000 0.00428 0.00420 2.13931 A33 2.01982 -0.00004 0.00000 -0.00462 -0.00488 2.01493 A34 1.97695 0.00012 0.00000 0.00099 0.00028 1.97724 A35 1.92984 -0.00001 0.00000 0.00014 0.00065 1.93049 A36 1.88310 0.00000 0.00000 -0.00084 -0.00086 1.88224 A37 1.91088 -0.00008 0.00000 0.00080 0.00048 1.91137 A38 1.91248 -0.00004 0.00000 -0.00043 0.00038 1.91285 A39 1.84575 -0.00001 0.00000 -0.00081 -0.00105 1.84470 A40 1.97821 0.00002 0.00000 -0.00024 -0.00040 1.97781 A41 1.90912 0.00018 0.00000 0.00115 -0.00056 1.90856 A42 1.91047 -0.00009 0.00000 -0.00129 -0.00054 1.90992 A43 1.89334 -0.00018 0.00000 -0.00057 0.00096 1.89430 A44 1.92149 0.00007 0.00000 0.00068 -0.00002 1.92147 A45 1.84646 0.00001 0.00000 0.00033 0.00064 1.84711 A46 1.14414 0.00005 0.00000 -0.03279 -0.03195 1.11218 A47 1.58369 0.00004 0.00000 0.03871 0.03792 1.62161 A48 1.98663 -0.00003 0.00000 -0.00731 -0.00793 1.97871 A49 1.33896 -0.00004 0.00000 -0.05288 -0.05445 1.28450 A50 1.52992 0.00015 0.00000 0.07266 0.07286 1.60278 A51 1.83370 -0.00004 0.00000 -0.01779 -0.01717 1.81654 A52 2.12823 -0.00007 0.00000 -0.00047 0.00007 2.12830 A53 2.13684 0.00010 0.00000 -0.00187 -0.00226 2.13457 A54 2.01774 -0.00003 0.00000 0.00236 0.00219 2.01994 A55 1.42298 0.00001 0.00000 -0.00764 -0.00780 1.41518 A56 1.93971 0.00035 0.00000 -0.06257 -0.06370 1.87601 D1 2.02656 -0.00001 0.00000 0.00156 0.00153 2.02808 D2 -2.03473 0.00001 0.00000 0.00154 0.00153 -2.03320 D3 -0.00429 -0.00002 0.00000 0.00212 0.00210 -0.00218 D4 -2.02883 -0.00006 0.00000 -0.00457 -0.00458 -2.03341 D5 2.03298 0.00008 0.00000 -0.00441 -0.00445 2.02854 D6 0.00248 0.00001 0.00000 -0.00434 -0.00439 -0.00191 D7 0.04433 0.00007 0.00000 -0.00054 0.00314 0.04747 D8 -3.10287 0.00006 0.00000 0.00232 0.00613 -3.09674 D9 -3.13922 -0.00002 0.00000 -0.00678 -0.00703 3.13694 D10 -0.00323 -0.00003 0.00000 -0.00392 -0.00405 -0.00728 D11 0.56876 -0.00021 0.00000 -0.08557 -0.08676 0.48200 D12 -2.57844 -0.00022 0.00000 -0.08271 -0.08377 -2.66221 D13 -0.17350 0.00011 0.00000 -0.10883 -0.10646 -0.27996 D14 3.01100 0.00017 0.00000 -0.10259 -0.09614 2.91486 D15 0.00035 0.00001 0.00000 0.00513 0.00524 0.00559 D16 3.11025 -0.00004 0.00000 0.00061 -0.00232 3.10793 D17 2.46897 0.00048 0.00000 0.07415 0.07717 2.54614 D18 1.01329 0.00015 0.00000 0.08189 0.08230 1.09560 D19 -1.17046 0.00026 0.00000 0.09361 0.09399 -1.07647 D20 3.04331 0.00028 0.00000 0.07309 0.07409 3.11740 D21 -1.44573 -0.00061 0.00000 0.00952 0.00730 -1.43843 D22 2.65370 -0.00049 0.00000 0.02125 0.01898 2.67268 D23 0.58428 -0.00047 0.00000 0.00073 -0.00091 0.58337 D24 -0.64656 0.00008 0.00000 0.02742 0.02868 -0.61789 D25 -0.03526 0.00006 0.00000 0.03425 0.03556 0.00030 D26 2.50072 0.00009 0.00000 0.02451 0.02564 2.52636 D27 3.11202 0.00007 0.00000 0.03135 0.03253 -3.13863 D28 0.00470 0.00003 0.00000 0.00100 0.00109 0.00579 D29 -3.14110 0.00002 0.00000 0.00316 0.00334 -3.13776 D30 2.40208 -0.00012 0.00000 -0.01370 -0.01418 2.38790 D31 0.24452 -0.00001 0.00000 -0.00154 -0.00069 0.24383 D32 -1.77849 -0.00002 0.00000 -0.02277 -0.02185 -1.80034 D33 1.57279 -0.00011 0.00000 0.14472 0.14198 1.71477 D34 -0.35722 -0.00016 0.00000 0.01019 0.00943 -0.34779 D35 -0.62408 -0.00013 0.00000 0.05242 0.05212 -0.57195 D36 1.47922 -0.00013 0.00000 0.04724 0.04747 1.52669 D37 -2.84950 -0.00011 0.00000 0.05141 0.05164 -2.79786 D38 -2.49797 -0.00007 0.00000 -0.00029 -0.00057 -2.49854 D39 -0.39467 -0.00007 0.00000 -0.00546 -0.00523 -0.39990 D40 1.55979 -0.00005 0.00000 -0.00129 -0.00105 1.55874 D41 -1.05411 0.00003 0.00000 0.03892 0.03920 -1.01492 D42 0.48367 -0.00001 0.00000 0.00831 0.00849 0.49216 D43 -0.18627 -0.00003 0.00000 -0.00015 -0.00052 -0.18680 D44 2.95387 -0.00002 0.00000 0.00127 0.00068 2.95455 D45 2.95261 -0.00008 0.00000 -0.00139 -0.00119 2.95141 D46 -0.19043 -0.00007 0.00000 0.00003 0.00001 -0.19042 D47 -1.32842 -0.00011 0.00000 -0.02733 -0.02661 -1.35503 D48 -1.40043 -0.00015 0.00000 -0.05407 -0.05330 -1.45374 D49 -0.02758 0.00003 0.00000 -0.00037 -0.00012 -0.02770 D50 -3.13838 -0.00007 0.00000 -0.00114 -0.00031 -3.13869 D51 1.81604 -0.00005 0.00000 -0.02602 -0.02590 1.79014 D52 1.74403 -0.00010 0.00000 -0.05276 -0.05259 1.69143 D53 3.11688 0.00009 0.00000 0.00093 0.00059 3.11746 D54 0.00608 -0.00001 0.00000 0.00016 0.00039 0.00647 D55 2.00605 -0.00011 0.00000 -0.00985 -0.01092 1.99512 D56 -0.02896 0.00001 0.00000 0.00129 0.00117 -0.02779 D57 -3.13107 0.00004 0.00000 0.00499 0.00493 -3.12614 D58 -1.13402 -0.00012 0.00000 -0.01135 -0.01220 -1.14621 D59 3.11416 0.00000 0.00000 -0.00021 -0.00010 3.11406 D60 0.01205 0.00003 0.00000 0.00349 0.00365 0.01571 D61 -1.24051 0.00007 0.00000 0.01429 0.01506 -1.22546 D62 0.91175 0.00005 0.00000 0.01617 0.01640 0.92814 D63 2.92251 0.00004 0.00000 0.01479 0.01501 2.93752 D64 0.41234 0.00003 0.00000 -0.00152 -0.00086 0.41148 D65 2.56460 0.00001 0.00000 0.00035 0.00048 2.56508 D66 -1.70782 0.00000 0.00000 -0.00102 -0.00091 -1.70873 D67 -2.76628 0.00000 0.00000 -0.00481 -0.00418 -2.77047 D68 -0.61402 -0.00002 0.00000 -0.00293 -0.00284 -0.61687 D69 1.39674 -0.00003 0.00000 -0.00431 -0.00424 1.39251 D70 -0.57352 -0.00006 0.00000 0.00097 0.00045 -0.57307 D71 1.54160 -0.00015 0.00000 0.00090 0.00100 1.54260 D72 -2.72589 -0.00010 0.00000 0.00122 0.00116 -2.72474 D73 -2.73617 -0.00008 0.00000 -0.00052 -0.00097 -2.73715 D74 -0.62106 -0.00017 0.00000 -0.00059 -0.00042 -0.62148 D75 1.39463 -0.00011 0.00000 -0.00027 -0.00026 1.39437 D76 1.53006 -0.00001 0.00000 0.00025 -0.00020 1.52986 D77 -2.63801 -0.00009 0.00000 0.00018 0.00036 -2.63765 D78 -0.62232 -0.00004 0.00000 0.00050 0.00051 -0.62180 D79 -0.56871 -0.00012 0.00000 -0.00909 -0.00963 -0.57835 D80 1.62133 -0.00002 0.00000 -0.00716 -0.00847 1.61287 D81 -2.60276 -0.00011 0.00000 -0.00771 -0.00836 -2.61112 D82 1.48184 0.00008 0.00000 -0.01302 -0.01250 1.46934 D83 1.68110 0.00004 0.00000 -0.01541 -0.01727 1.66383 D84 0.41131 -0.00004 0.00000 -0.00031 0.00009 0.41140 D85 -2.75911 0.00006 0.00000 0.00034 0.00020 -2.75891 D86 -0.64213 -0.00004 0.00000 -0.01392 -0.01221 -0.65433 D87 -0.44287 -0.00008 0.00000 -0.01631 -0.01697 -0.45984 D88 -1.71266 -0.00015 0.00000 -0.00121 0.00038 -1.71227 D89 1.40011 -0.00005 0.00000 -0.00055 0.00049 1.40061 D90 -2.65503 0.00002 0.00000 -0.01436 -0.01351 -2.66854 D91 -2.45578 -0.00002 0.00000 -0.01675 -0.01828 -2.47405 D92 2.55762 -0.00009 0.00000 -0.00165 -0.00092 2.55670 D93 -0.61280 0.00000 0.00000 -0.00100 -0.00081 -0.61361 D94 -1.63666 0.00011 0.00000 -0.02735 -0.02584 -1.66250 D95 0.52910 0.00014 0.00000 -0.02728 -0.02607 0.50303 D96 2.59030 0.00013 0.00000 -0.02660 -0.02527 2.56503 Item Value Threshold Converged? Maximum Force 0.001253 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.291606 0.001800 NO RMS Displacement 0.040759 0.001200 NO Predicted change in Energy=-8.903546D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.705671 -0.002380 -0.175452 2 6 0 1.500195 0.525886 -0.509698 3 6 0 1.627305 -0.798818 -0.707705 4 1 0 4.097774 -0.120504 0.842615 5 1 0 0.697124 1.233917 -0.507751 6 1 0 0.979039 -1.607356 -0.966927 7 1 0 4.443927 0.188822 -0.964475 8 8 0 2.959596 -1.204104 -0.525274 9 8 0 2.740266 1.090681 -0.172231 10 6 0 -1.245584 0.639623 1.467202 11 6 0 -1.099663 -0.787687 1.170227 12 6 0 -1.839298 -1.365894 0.210476 13 6 0 -2.865446 -0.597887 -0.573051 14 6 0 -2.598170 0.919251 -0.603912 15 6 0 -1.955738 1.436184 0.653492 16 1 0 -0.758855 1.008911 2.367295 17 1 0 -0.372000 -1.341464 1.759894 18 1 0 -1.766869 -2.424359 -0.026347 19 1 0 -2.932919 -0.982630 -1.608921 20 1 0 -1.932897 1.160130 -1.467145 21 1 0 -2.080409 2.499090 0.844685 22 1 0 -3.547732 1.456932 -0.794911 23 1 0 -3.860300 -0.792315 -0.114397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292359 0.000000 3 C 2.288496 1.345438 0.000000 4 H 1.097342 2.998998 2.994465 0.000000 5 H 3.269588 1.070623 2.244377 3.901585 0.000000 6 H 3.261427 2.243074 1.068260 3.900215 2.891912 7 H 1.097333 2.997665 2.995785 1.865766 3.916548 8 O 1.457101 2.263396 1.404471 2.083449 3.326114 9 O 1.458354 1.403800 2.257348 2.083197 2.075456 10 C 5.255987 3.385317 3.879797 5.433173 2.833327 11 C 5.051613 3.362571 3.311058 5.250316 3.182914 12 C 5.723180 3.905086 3.630698 6.099133 3.702473 13 C 6.610015 4.508403 4.499257 7.121688 4.006455 14 C 6.385248 4.118277 4.562584 6.928867 3.311681 15 C 5.899845 3.758341 4.436923 6.253324 2.902943 16 H 5.236436 3.689676 4.291534 5.214122 3.230540 17 H 4.708089 3.484703 3.221914 4.723454 3.594138 18 H 5.986394 4.428462 3.824532 6.360573 4.436891 19 H 6.861968 4.810032 4.652055 7.495595 4.393503 20 H 5.900283 3.620095 4.133916 6.583616 2.800516 21 H 6.385668 4.306810 5.199351 6.710605 3.338329 22 H 7.424633 5.140988 5.645973 7.976438 4.260400 23 H 7.607341 5.534331 5.519589 8.043516 5.003045 6 7 8 9 10 6 H 0.000000 7 H 3.902783 0.000000 8 O 2.068883 2.082398 0.000000 9 O 3.318564 2.084097 2.332120 0.000000 10 C 3.990344 6.203774 5.005280 4.333381 0.000000 11 C 3.091972 6.020126 4.418791 4.480571 1.465163 12 C 3.063920 6.578493 4.857663 5.210915 2.440072 13 C 3.994275 7.362001 5.856697 5.868214 2.884098 14 C 4.394537 7.089053 5.950091 5.358604 2.489416 15 C 4.527893 6.717845 5.702729 4.780549 1.341996 16 H 4.580630 6.232349 5.204927 4.324318 1.087863 17 H 3.054760 5.740829 4.042325 4.397116 2.184839 18 H 3.015327 6.803146 4.906875 5.717609 3.448248 19 H 4.013211 7.497031 5.995422 6.208682 3.865403 20 H 4.048280 6.469930 5.514817 4.849750 3.058385 21 H 5.431856 7.153835 6.402506 5.124124 2.131215 22 H 5.469105 8.093422 7.035562 6.329360 3.329420 23 H 4.980994 8.405085 6.844660 6.864145 3.374706 11 12 13 14 15 11 C 0.000000 12 C 1.342573 0.000000 13 C 2.488580 1.502241 0.000000 14 C 2.882139 2.541849 1.540810 0.000000 15 C 2.438336 2.839271 2.543506 1.503663 0.000000 16 H 2.185610 3.385103 3.957924 3.495595 2.133591 17 H 1.088058 2.134071 3.494684 3.956544 3.383443 18 H 2.134396 1.087051 2.200399 3.493475 3.924493 19 H 3.335040 2.157106 1.107071 2.176982 3.453123 20 H 3.382898 3.033804 2.181669 1.116147 2.138651 21 H 3.445394 3.924086 3.495358 2.205085 1.087137 22 H 3.859161 3.449332 2.176469 1.107813 2.152382 23 H 3.044896 2.125790 1.112609 2.182213 3.030383 16 17 18 19 20 16 H 0.000000 17 H 2.458222 0.000000 18 H 4.304993 2.511769 0.000000 19 H 4.950059 4.246880 2.437785 0.000000 20 H 4.013000 4.371287 3.866785 2.368874 0.000000 21 H 2.507085 4.301874 5.009726 4.343884 2.675656 22 H 4.240060 4.944019 4.338961 2.644251 1.774171 23 H 4.361441 3.997846 2.655894 1.769140 3.058898 21 22 23 21 H 0.000000 22 H 2.434627 0.000000 23 H 3.862797 2.370635 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.581988 0.187099 0.104043 2 6 0 1.392749 0.503203 -0.497803 3 6 0 1.593034 -0.823992 -0.404847 4 1 0 3.889940 0.303322 1.150856 5 1 0 0.562878 1.147431 -0.704004 6 1 0 1.004660 -1.705686 -0.537555 7 1 0 4.376386 0.256606 -0.649774 8 8 0 2.920883 -1.103121 -0.042293 9 8 0 2.573925 1.198085 -0.193470 10 6 0 -1.514957 0.854741 1.199854 11 6 0 -1.283055 -0.591824 1.219135 12 6 0 -1.912103 -1.397208 0.348413 13 6 0 -2.899157 -0.868354 -0.652969 14 6 0 -2.695473 0.623592 -0.979629 15 6 0 -2.186107 1.424187 0.186818 16 1 0 -1.123573 1.428705 2.037011 17 1 0 -0.585644 -0.968838 1.964353 18 1 0 -1.774322 -2.475483 0.343845 19 1 0 -2.860900 -1.460157 -1.587801 20 1 0 -1.969479 0.722100 -1.821658 21 1 0 -2.372162 2.494348 0.142042 22 1 0 -3.647295 1.053172 -1.349420 23 1 0 -3.920466 -1.023902 -0.239892 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1886758 0.5311456 0.4921027 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.5175170827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.012529 -0.001275 0.000638 Ang= 1.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.587272419868E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9984 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 -0.000034022 0.000282705 -0.000053904 2 6 0.000643312 -0.001481402 0.001746646 3 6 -0.000560829 0.000041860 -0.000640681 4 1 0.000027985 0.000015682 0.000012780 5 1 0.000683232 0.000062740 -0.000419708 6 1 -0.000038180 -0.000044049 0.000040683 7 1 0.000031367 0.000108168 -0.000000592 8 8 -0.000351391 -0.000013366 -0.000221439 9 8 -0.000116288 0.001043714 -0.000410966 10 6 -0.000056740 -0.000533794 -0.000293373 11 6 -0.000402769 -0.000286341 -0.000134344 12 6 -0.000433102 0.000136001 -0.000078637 13 6 0.000264092 0.000347577 0.000567747 14 6 0.001228811 0.000343202 -0.000608155 15 6 -0.000075544 0.000057234 -0.001624554 16 1 -0.000071422 -0.000055389 -0.000004725 17 1 -0.000047341 -0.000027269 -0.000016291 18 1 0.000323936 0.000001912 0.000199646 19 1 0.000233407 -0.000033478 0.000029106 20 1 -0.001232185 0.000028019 0.002197108 21 1 -0.000180089 -0.000009006 -0.000159228 22 1 0.000138591 -0.000119820 -0.000153037 23 1 0.000025170 0.000135100 0.000025920 ------------------------------------------------------------------- Cartesian Forces: Max 0.002197108 RMS 0.000555356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002024339 RMS 0.000252948 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00073 0.00029 0.00038 0.00402 0.00552 Eigenvalues --- 0.00577 0.00693 0.00854 0.01006 0.01297 Eigenvalues --- 0.01416 0.01465 0.01609 0.01668 0.01860 Eigenvalues --- 0.01949 0.02217 0.02310 0.02662 0.02932 Eigenvalues --- 0.03064 0.03237 0.03934 0.04467 0.04530 Eigenvalues --- 0.04922 0.05545 0.05614 0.05681 0.05821 Eigenvalues --- 0.06503 0.07249 0.08434 0.08555 0.08892 Eigenvalues --- 0.09984 0.10161 0.10863 0.12591 0.17910 Eigenvalues --- 0.20695 0.21418 0.22597 0.23025 0.23504 Eigenvalues --- 0.23969 0.25047 0.25220 0.26234 0.26492 Eigenvalues --- 0.26680 0.27617 0.28379 0.29424 0.30076 Eigenvalues --- 0.31731 0.32301 0.32746 0.38892 0.42117 Eigenvalues --- 0.57699 0.58127 0.67343 Eigenvectors required to have negative eigenvalues: R14 R12 R8 D37 A29 1 0.62492 0.28938 0.19589 -0.16597 0.16164 D23 A15 D24 R13 R11 1 -0.15712 0.14927 0.14763 0.14570 0.14110 RFO step: Lambda0=5.095510101D-05 Lambda=-1.24606416D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03721814 RMS(Int)= 0.00172819 Iteration 2 RMS(Cart)= 0.00179469 RMS(Int)= 0.00064736 Iteration 3 RMS(Cart)= 0.00000539 RMS(Int)= 0.00064735 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00064735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07367 0.00002 0.00000 0.00000 0.00000 2.07368 R2 2.07366 0.00004 0.00000 -0.00003 -0.00003 2.07363 R3 2.75352 0.00045 0.00000 -0.00077 -0.00090 2.75262 R4 2.75589 -0.00020 0.00000 -0.00052 -0.00054 2.75535 R5 2.54251 -0.00019 0.00000 -0.00044 0.00029 2.54280 R6 2.02318 -0.00025 0.00000 0.00133 0.00278 2.02596 R7 2.65280 0.00000 0.00000 0.00016 0.00028 2.65308 R8 7.10224 -0.00001 0.00000 -0.05178 -0.05311 7.04913 R9 2.01872 0.00005 0.00000 -0.00207 -0.00155 2.01717 R10 2.65407 -0.00019 0.00000 0.00065 0.00060 2.65467 R11 5.48577 -0.00004 0.00000 -0.07301 -0.07309 5.41268 R12 5.29221 0.00013 0.00000 0.08208 0.08268 5.37488 R13 5.78997 0.00024 0.00000 -0.04441 -0.04364 5.74633 R14 7.58387 -0.00032 0.00000 -0.18759 -0.18829 7.39558 R15 2.76876 -0.00017 0.00000 0.00137 0.00112 2.76988 R16 2.53601 0.00014 0.00000 0.00063 0.00037 2.53637 R17 2.05576 -0.00005 0.00000 0.00016 0.00016 2.05593 R18 2.53710 -0.00067 0.00000 0.00098 0.00090 2.53799 R19 2.05613 -0.00003 0.00000 0.00005 0.00005 2.05619 R20 2.83882 -0.00025 0.00000 -0.00211 -0.00164 2.83719 R21 2.05423 -0.00002 0.00000 0.00015 0.00015 2.05438 R22 2.91171 -0.00028 0.00000 -0.00066 -0.00098 2.91073 R23 2.09206 0.00004 0.00000 -0.00132 -0.00148 2.09058 R24 2.10253 -0.00004 0.00000 -0.00018 -0.00018 2.10235 R25 2.84151 -0.00143 0.00000 -0.00093 -0.00066 2.84085 R26 2.10921 -0.00202 0.00000 -0.00359 -0.00244 2.10677 R27 2.09346 -0.00015 0.00000 -0.00006 -0.00006 2.09340 R28 2.05439 -0.00002 0.00000 -0.00010 -0.00010 2.05429 A1 2.03248 -0.00002 0.00000 0.00007 0.00007 2.03255 A2 1.89327 0.00003 0.00000 0.00001 -0.00004 1.89323 A3 1.89144 -0.00001 0.00000 0.00035 0.00036 1.89180 A4 1.89184 0.00006 0.00000 0.00022 0.00027 1.89211 A5 1.89268 -0.00010 0.00000 -0.00013 -0.00014 1.89254 A6 1.85431 0.00004 0.00000 -0.00060 -0.00059 1.85372 A7 2.37787 -0.00011 0.00000 0.00213 0.00152 2.37939 A8 1.92629 0.00059 0.00000 -0.00078 -0.00137 1.92492 A9 1.95077 -0.00011 0.00000 -0.01528 -0.01661 1.93416 A10 1.97806 -0.00048 0.00000 -0.00144 -0.00031 1.97775 A11 2.26587 -0.00022 0.00000 0.04242 0.04337 2.30924 A12 2.37979 0.00015 0.00000 0.00356 0.00335 2.38314 A13 1.93331 -0.00038 0.00000 0.00003 0.00028 1.93359 A14 1.97009 0.00023 0.00000 -0.00359 -0.00363 1.96646 A15 2.32730 0.00011 0.00000 -0.08822 -0.08884 2.23846 A16 0.76794 -0.00060 0.00000 -0.00092 -0.00111 0.76683 A17 1.98811 -0.00008 0.00000 0.01462 0.01371 2.00182 A18 2.10892 -0.00013 0.00000 0.05030 0.05050 2.15942 A19 0.55966 0.00000 0.00000 0.01935 0.01949 0.57915 A20 1.85345 0.00011 0.00000 0.00037 0.00034 1.85379 A21 1.85739 -0.00036 0.00000 0.00098 0.00134 1.85873 A22 2.10369 0.00006 0.00000 0.00154 0.00121 2.10490 A23 2.04186 -0.00006 0.00000 -0.00096 -0.00080 2.04107 A24 2.13762 0.00000 0.00000 -0.00058 -0.00041 2.13721 A25 2.10548 -0.00013 0.00000 0.00121 0.00143 2.10691 A26 2.04044 0.00011 0.00000 -0.00031 -0.00042 2.04002 A27 2.13726 0.00002 0.00000 -0.00090 -0.00101 2.13625 A28 1.37137 0.00005 0.00000 0.02189 0.02187 1.39324 A29 2.05804 -0.00010 0.00000 -0.05133 -0.05186 2.00618 A30 1.34719 -0.00004 0.00000 0.01663 0.01754 1.36473 A31 2.12820 -0.00009 0.00000 -0.00080 -0.00053 2.12767 A32 2.13931 -0.00018 0.00000 -0.00571 -0.00619 2.13311 A33 2.01493 0.00026 0.00000 0.00672 0.00692 2.02185 A34 1.97724 0.00011 0.00000 -0.00013 -0.00098 1.97626 A35 1.93049 -0.00006 0.00000 -0.00201 -0.00138 1.92911 A36 1.88224 0.00003 0.00000 0.00111 0.00116 1.88341 A37 1.91137 -0.00005 0.00000 0.00088 0.00059 1.91195 A38 1.91285 -0.00005 0.00000 -0.00048 0.00027 1.91313 A39 1.84470 0.00001 0.00000 0.00069 0.00045 1.84515 A40 1.97781 0.00005 0.00000 0.00517 0.00567 1.98347 A41 1.90856 0.00014 0.00000 -0.00189 -0.00315 1.90541 A42 1.90992 -0.00005 0.00000 -0.00131 -0.00092 1.90900 A43 1.89430 -0.00015 0.00000 -0.00292 -0.00243 1.89187 A44 1.92147 0.00003 0.00000 -0.00137 -0.00196 1.91951 A45 1.84711 -0.00003 0.00000 0.00210 0.00258 1.84969 A46 1.11218 0.00006 0.00000 0.00011 0.00062 1.11280 A47 1.62161 0.00011 0.00000 0.00989 0.00927 1.63088 A48 1.97871 -0.00002 0.00000 -0.01254 -0.01271 1.96600 A49 1.28450 -0.00003 0.00000 -0.01452 -0.01554 1.26897 A50 1.60278 0.00020 0.00000 0.03971 0.03981 1.64258 A51 1.81654 -0.00002 0.00000 -0.02652 -0.02574 1.79080 A52 2.12830 -0.00001 0.00000 -0.00434 -0.00434 2.12396 A53 2.13457 0.00020 0.00000 0.00252 0.00251 2.13709 A54 2.01994 -0.00019 0.00000 0.00182 0.00181 2.02175 A55 1.41518 0.00007 0.00000 0.01849 0.01797 1.43315 A56 1.87601 0.00050 0.00000 -0.02484 -0.02582 1.85019 D1 2.02808 0.00001 0.00000 -0.00146 -0.00149 2.02660 D2 -2.03320 0.00004 0.00000 -0.00121 -0.00125 -2.03444 D3 -0.00218 -0.00002 0.00000 -0.00156 -0.00158 -0.00377 D4 -2.03341 -0.00001 0.00000 0.00241 0.00236 -2.03105 D5 2.02854 0.00009 0.00000 0.00218 0.00212 2.03066 D6 -0.00191 0.00004 0.00000 0.00229 0.00218 0.00027 D7 0.04747 0.00008 0.00000 0.00225 0.00378 0.05125 D8 -3.09674 0.00004 0.00000 0.00367 0.00543 -3.09131 D9 3.13694 0.00008 0.00000 -0.00014 -0.00059 3.13635 D10 -0.00728 0.00004 0.00000 0.00128 0.00106 -0.00621 D11 0.48200 -0.00025 0.00000 -0.05527 -0.05584 0.42616 D12 -2.66221 -0.00030 0.00000 -0.05385 -0.05419 -2.71641 D13 -0.27996 0.00026 0.00000 -0.04605 -0.04465 -0.32461 D14 2.91486 0.00023 0.00000 -0.04364 -0.04017 2.87469 D15 0.00559 -0.00005 0.00000 -0.00223 -0.00204 0.00356 D16 3.10793 -0.00004 0.00000 -0.00392 -0.00525 3.10268 D17 2.54614 0.00048 0.00000 0.04078 0.04218 2.58831 D18 1.09560 0.00010 0.00000 0.07642 0.07616 1.17176 D19 -1.07647 0.00019 0.00000 0.08702 0.08648 -0.98999 D20 3.11740 0.00035 0.00000 0.08358 0.08351 -3.08227 D21 -1.43843 -0.00062 0.00000 0.02877 0.02760 -1.41083 D22 2.67268 -0.00053 0.00000 0.03937 0.03792 2.71060 D23 0.58337 -0.00037 0.00000 0.03592 0.03495 0.61832 D24 -0.61789 0.00007 0.00000 -0.01557 -0.01472 -0.63261 D25 0.00030 0.00005 0.00000 0.00922 0.00960 0.00990 D26 2.52636 0.00012 0.00000 -0.01701 -0.01639 2.50997 D27 -3.13863 0.00010 0.00000 0.00778 0.00793 -3.13071 D28 0.00579 -0.00001 0.00000 0.00023 0.00038 0.00617 D29 -3.13776 -0.00005 0.00000 0.00131 0.00162 -3.13615 D30 2.38790 -0.00010 0.00000 -0.02337 -0.02294 2.36495 D31 0.24383 -0.00004 0.00000 -0.00791 -0.00743 0.23640 D32 -1.80034 0.00011 0.00000 -0.01729 -0.01636 -1.81671 D33 1.71477 -0.00021 0.00000 0.09977 0.09828 1.81306 D34 -0.34779 -0.00017 0.00000 0.01432 0.01393 -0.33387 D35 -0.57195 -0.00010 0.00000 0.06634 0.06648 -0.50547 D36 1.52669 -0.00018 0.00000 0.07243 0.07238 1.59907 D37 -2.79786 0.00010 0.00000 0.08950 0.08944 -2.70842 D38 -2.49854 0.00002 0.00000 -0.00377 -0.00388 -2.50242 D39 -0.39990 -0.00006 0.00000 0.00231 0.00203 -0.39787 D40 1.55874 0.00022 0.00000 0.01939 0.01908 1.57782 D41 -1.01492 -0.00001 0.00000 0.04946 0.04946 -0.96546 D42 0.49216 0.00004 0.00000 0.01003 0.01001 0.50217 D43 -0.18680 -0.00003 0.00000 0.00337 0.00329 -0.18350 D44 2.95455 -0.00006 0.00000 0.00310 0.00267 2.95722 D45 2.95141 -0.00008 0.00000 0.00267 0.00311 2.95452 D46 -0.19042 -0.00010 0.00000 0.00241 0.00248 -0.18794 D47 -1.35503 -0.00012 0.00000 -0.01788 -0.01708 -1.37211 D48 -1.45374 -0.00015 0.00000 -0.04272 -0.04190 -1.49563 D49 -0.02770 0.00008 0.00000 -0.00153 -0.00128 -0.02898 D50 -3.13869 -0.00006 0.00000 -0.00147 -0.00071 -3.13940 D51 1.79014 -0.00007 0.00000 -0.01714 -0.01688 1.77326 D52 1.69143 -0.00010 0.00000 -0.04198 -0.04170 1.64973 D53 3.11746 0.00013 0.00000 -0.00079 -0.00108 3.11639 D54 0.00647 -0.00001 0.00000 -0.00073 -0.00051 0.00597 D55 1.99512 -0.00015 0.00000 -0.04804 -0.04889 1.94623 D56 -0.02779 -0.00005 0.00000 -0.00038 -0.00070 -0.02849 D57 -3.12614 -0.00008 0.00000 -0.00666 -0.00700 -3.13314 D58 -1.14621 -0.00012 0.00000 -0.04776 -0.04823 -1.19444 D59 3.11406 -0.00003 0.00000 -0.00010 -0.00004 3.11402 D60 0.01571 -0.00005 0.00000 -0.00638 -0.00633 0.00938 D61 -1.22546 0.00010 0.00000 0.00122 0.00192 -1.22354 D62 0.92814 0.00006 0.00000 0.00075 0.00092 0.92907 D63 2.93752 0.00006 0.00000 0.00113 0.00139 2.93890 D64 0.41148 0.00005 0.00000 -0.00443 -0.00404 0.40744 D65 2.56508 0.00002 0.00000 -0.00491 -0.00504 2.56004 D66 -1.70873 0.00002 0.00000 -0.00452 -0.00458 -1.71331 D67 -2.77047 0.00006 0.00000 0.00114 0.00158 -2.76889 D68 -0.61687 0.00003 0.00000 0.00067 0.00058 -0.61629 D69 1.39251 0.00003 0.00000 0.00106 0.00104 1.39355 D70 -0.57307 -0.00007 0.00000 0.00380 0.00355 -0.56952 D71 1.54260 -0.00013 0.00000 0.00218 0.00197 1.54457 D72 -2.72474 -0.00011 0.00000 0.00291 0.00279 -2.72195 D73 -2.73715 -0.00003 0.00000 0.00584 0.00561 -2.73154 D74 -0.62148 -0.00009 0.00000 0.00422 0.00403 -0.61745 D75 1.39437 -0.00007 0.00000 0.00495 0.00484 1.39922 D76 1.52986 0.00001 0.00000 0.00479 0.00458 1.53444 D77 -2.63765 -0.00005 0.00000 0.00317 0.00300 -2.63466 D78 -0.62180 -0.00003 0.00000 0.00390 0.00381 -0.61799 D79 -0.57835 -0.00011 0.00000 -0.02736 -0.02785 -0.60619 D80 1.61287 -0.00005 0.00000 -0.02832 -0.02965 1.58322 D81 -2.61112 -0.00013 0.00000 -0.02806 -0.02878 -2.63990 D82 1.46934 0.00008 0.00000 0.00619 0.00642 1.47576 D83 1.66383 0.00002 0.00000 0.00710 0.00566 1.66949 D84 0.41140 -0.00007 0.00000 -0.00201 -0.00185 0.40955 D85 -2.75891 0.00007 0.00000 -0.00204 -0.00236 -2.76127 D86 -0.65433 -0.00002 0.00000 0.00727 0.00844 -0.64589 D87 -0.45984 -0.00008 0.00000 0.00818 0.00769 -0.45215 D88 -1.71227 -0.00017 0.00000 -0.00093 0.00017 -1.71210 D89 1.40061 -0.00004 0.00000 -0.00096 -0.00034 1.40027 D90 -2.66854 0.00008 0.00000 0.00715 0.00780 -2.66075 D91 -2.47405 0.00001 0.00000 0.00806 0.00704 -2.46701 D92 2.55670 -0.00008 0.00000 -0.00105 -0.00047 2.55623 D93 -0.61361 0.00006 0.00000 -0.00108 -0.00099 -0.61459 D94 -1.66250 0.00011 0.00000 -0.03324 -0.03233 -1.69483 D95 0.50303 0.00016 0.00000 -0.02995 -0.02892 0.47411 D96 2.56503 0.00011 0.00000 -0.03189 -0.03106 2.53397 Item Value Threshold Converged? Maximum Force 0.002024 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.218287 0.001800 NO RMS Displacement 0.037620 0.001200 NO Predicted change in Energy=-4.016630D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.702967 -0.029174 -0.195022 2 6 0 1.502147 0.561336 -0.454530 3 6 0 1.598277 -0.752456 -0.728975 4 1 0 4.110691 -0.212196 0.807190 5 1 0 0.713455 1.284847 -0.392238 6 1 0 0.931759 -1.534360 -1.018467 7 1 0 4.430751 0.191284 -0.986118 8 8 0 2.925439 -1.193578 -0.596730 9 8 0 2.760945 1.080690 -0.112816 10 6 0 -1.253551 0.652713 1.465493 11 6 0 -1.106437 -0.779671 1.191500 12 6 0 -1.835313 -1.373029 0.232101 13 6 0 -2.851512 -0.617164 -0.574207 14 6 0 -2.585226 0.899258 -0.619560 15 6 0 -1.955978 1.438686 0.634641 16 1 0 -0.773787 1.034548 2.364194 17 1 0 -0.385932 -1.325090 1.797573 18 1 0 -1.751497 -2.434680 0.013645 19 1 0 -2.902565 -1.014998 -1.605222 20 1 0 -1.910847 1.127058 -1.477593 21 1 0 -2.082554 2.504422 0.807656 22 1 0 -3.533567 1.432925 -0.826994 23 1 0 -3.852647 -0.807342 -0.127832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.293394 0.000000 3 C 2.288659 1.345590 0.000000 4 H 1.097344 2.999131 2.993978 0.000000 5 H 3.271502 1.072093 2.246532 3.901407 0.000000 6 H 3.259332 2.243950 1.067439 3.897018 2.896161 7 H 1.097317 2.999374 2.996610 1.865794 3.920059 8 O 1.456625 2.264002 1.404790 2.083009 3.328255 9 O 1.458067 1.403948 2.256518 2.083213 2.076529 10 C 5.271560 3.359867 3.863045 5.473255 2.778466 11 C 5.061230 3.363394 3.317294 5.261952 3.175290 12 C 5.714974 3.918146 3.619160 6.085492 3.735013 13 C 6.591716 4.511932 4.454536 7.109467 4.044719 14 C 6.370525 4.104637 4.499093 6.935867 3.328912 15 C 5.904796 3.730237 4.392412 6.289647 2.864266 16 H 5.265208 3.653629 4.288096 5.276054 3.142046 17 H 4.729580 3.492193 3.263194 4.736983 3.579901 18 H 5.964996 4.447639 3.821302 6.319366 4.480581 19 H 6.825948 4.817718 4.592855 7.459891 4.453786 20 H 5.873395 3.607662 4.050550 6.578202 2.844266 21 H 6.395055 4.268346 5.149467 6.762861 3.277922 22 H 7.409760 5.124140 5.578649 7.988219 4.271783 23 H 7.595878 5.536590 5.484247 8.040100 5.029558 6 7 8 9 10 6 H 0.000000 7 H 3.901518 0.000000 8 O 2.066097 2.082170 0.000000 9 O 3.317320 2.083734 2.330992 0.000000 10 C 3.965971 6.207624 5.012535 4.334790 0.000000 11 C 3.099637 6.028699 4.430023 4.485401 1.465755 12 C 3.040828 6.572266 4.835692 5.221618 2.441993 13 C 3.918132 7.338570 5.805681 5.881774 2.885557 14 C 4.295440 7.061128 5.894736 5.373198 2.486280 15 C 4.462151 6.706205 5.680961 4.789178 1.342190 16 H 4.577179 6.246831 5.236018 4.316484 1.087950 17 H 3.116117 5.766173 4.088417 4.397749 2.185118 18 H 3.012589 6.790832 4.877152 5.721534 3.447869 19 H 3.913573 7.457608 5.917311 6.220493 3.863909 20 H 3.921013 6.429081 5.436077 4.867279 3.052670 21 H 5.360276 7.140824 6.381810 5.131644 2.132797 22 H 5.364753 8.062093 6.976410 6.344683 3.326064 23 H 4.920602 8.387406 6.805255 6.877826 3.380199 11 12 13 14 15 11 C 0.000000 12 C 1.343049 0.000000 13 C 2.487854 1.501375 0.000000 14 C 2.878465 2.539879 1.540292 0.000000 15 C 2.439861 2.842946 2.547511 1.503315 0.000000 16 H 2.185694 3.386604 3.959709 3.493194 2.133602 17 H 1.088087 2.133941 3.493649 3.953119 3.384658 18 H 2.131314 1.087129 2.204307 3.494452 3.928156 19 H 3.332133 2.154755 1.106287 2.176375 3.454501 20 H 3.377388 3.029719 2.177905 1.114855 2.135575 21 H 3.447522 3.927724 3.499305 2.205941 1.087082 22 H 3.854979 3.446611 2.175308 1.107781 2.150627 23 H 3.046814 2.125839 1.112514 2.181887 3.036998 16 17 18 19 20 16 H 0.000000 17 H 2.457515 0.000000 18 H 4.303084 2.505665 0.000000 19 H 4.948595 4.243655 2.441554 0.000000 20 H 4.007591 4.366361 3.864604 2.363937 0.000000 21 H 2.509225 4.303907 5.013459 4.345194 2.673757 22 H 4.237779 4.939899 4.340601 2.645020 1.774839 23 H 4.368310 3.999170 2.661405 1.768744 3.055216 21 22 23 21 H 0.000000 22 H 2.434260 0.000000 23 H 3.869902 2.368425 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.584389 0.147901 0.095428 2 6 0 1.393126 0.530535 -0.462797 3 6 0 1.565000 -0.803002 -0.410354 4 1 0 3.909574 0.227464 1.140459 5 1 0 0.573932 1.200708 -0.633595 6 1 0 0.957987 -1.668834 -0.556286 7 1 0 4.369435 0.220989 -0.667765 8 8 0 2.891898 -1.121923 -0.077086 9 8 0 2.595504 1.188691 -0.159171 10 6 0 -1.521807 0.902719 1.166114 11 6 0 -1.294520 -0.542820 1.250937 12 6 0 -1.912323 -1.385121 0.406763 13 6 0 -2.883065 -0.899032 -0.630301 14 6 0 -2.674194 0.578280 -1.012952 15 6 0 -2.179275 1.430899 0.121972 16 1 0 -1.138244 1.510818 1.982650 17 1 0 -0.608885 -0.888687 2.021789 18 1 0 -1.767619 -2.461592 0.452821 19 1 0 -2.827667 -1.528063 -1.538663 20 1 0 -1.936724 0.639767 -1.846774 21 1 0 -2.362716 2.498236 0.027686 22 1 0 -3.621106 0.991975 -1.412194 23 1 0 -3.911158 -1.039082 -0.228930 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1832940 0.5335114 0.4941854 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.7310174839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.011334 0.000839 0.001323 Ang= 1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.587637939337E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-08 -V/T= 0.9984 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 -0.000040052 0.000316497 -0.000094743 2 6 0.000581854 -0.001705982 0.001774716 3 6 -0.000282357 0.000350853 -0.000428650 4 1 0.000052362 0.000044649 0.000031055 5 1 0.001248177 -0.000430453 -0.000701598 6 1 -0.000569190 -0.000178375 -0.000109460 7 1 0.000058332 0.000118863 0.000000932 8 8 -0.000464534 -0.000026826 -0.000296832 9 8 -0.000211557 0.001517657 -0.000205849 10 6 -0.000138109 -0.000622318 -0.000018455 11 6 -0.000640482 0.000136450 -0.000287639 12 6 0.000785977 0.000332821 0.000831464 13 6 0.000180742 0.000050679 0.001096923 14 6 0.000667035 0.000926302 -0.000867084 15 6 0.000164568 -0.000984274 -0.001243648 16 1 -0.000105645 -0.000090436 0.000016414 17 1 -0.000028526 0.000028938 -0.000034855 18 1 -0.000297133 0.000020590 -0.000077599 19 1 0.000075451 -0.000101638 -0.000431965 20 1 -0.000933481 0.000426902 0.001468078 21 1 -0.000148220 -0.000143877 -0.000154235 22 1 0.000063164 -0.000059407 -0.000332902 23 1 -0.000018375 0.000072384 0.000065930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001774716 RMS 0.000591176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001326045 RMS 0.000268083 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00025 0.00001 0.00038 0.00400 0.00552 Eigenvalues --- 0.00577 0.00694 0.00852 0.01003 0.01292 Eigenvalues --- 0.01426 0.01467 0.01608 0.01665 0.01850 Eigenvalues --- 0.01920 0.02216 0.02309 0.02660 0.02918 Eigenvalues --- 0.03060 0.03221 0.03947 0.04431 0.04507 Eigenvalues --- 0.04904 0.05587 0.05607 0.05681 0.05831 Eigenvalues --- 0.06531 0.07248 0.08482 0.08551 0.08890 Eigenvalues --- 0.09989 0.10167 0.10865 0.12496 0.17804 Eigenvalues --- 0.20712 0.21442 0.22618 0.23051 0.23487 Eigenvalues --- 0.23965 0.25049 0.25222 0.26234 0.26497 Eigenvalues --- 0.26678 0.27619 0.28374 0.29438 0.30127 Eigenvalues --- 0.31756 0.32305 0.32738 0.38915 0.42125 Eigenvalues --- 0.57722 0.58147 0.67370 Eigenvectors required to have negative eigenvalues: R12 R14 D17 D24 D14 1 0.54497 0.48469 0.17105 0.15290 -0.15116 R8 A49 D26 D11 D12 1 0.14884 -0.14739 0.14489 -0.14450 -0.13658 RFO step: Lambda0=1.228845013D-04 Lambda=-2.74154765D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.03073752 RMS(Int)= 0.00368819 Iteration 2 RMS(Cart)= 0.00396104 RMS(Int)= 0.00034230 Iteration 3 RMS(Cart)= 0.00000793 RMS(Int)= 0.00034224 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07368 0.00004 0.00000 -0.00001 -0.00001 2.07367 R2 2.07363 0.00006 0.00000 0.00000 0.00000 2.07363 R3 2.75262 0.00062 0.00000 0.00261 0.00270 2.75532 R4 2.75535 -0.00017 0.00000 0.00119 0.00124 2.75659 R5 2.54280 -0.00041 0.00000 -0.00124 -0.00116 2.54163 R6 2.02596 -0.00069 0.00000 -0.00201 -0.00125 2.02471 R7 2.65308 0.00001 0.00000 -0.00147 -0.00153 2.65155 R8 7.04913 -0.00018 0.00000 -0.06071 -0.06145 6.98767 R9 2.01717 0.00047 0.00000 0.00211 0.00228 2.01945 R10 2.65467 -0.00025 0.00000 -0.00020 -0.00020 2.65447 R11 5.41268 0.00024 0.00000 -0.01998 -0.01937 5.39331 R12 5.37488 0.00028 0.00000 -0.02053 -0.02028 5.35461 R13 5.74633 0.00020 0.00000 -0.05310 -0.05246 5.69387 R14 7.39558 -0.00032 0.00000 -0.25252 -0.25308 7.14250 R15 2.76988 -0.00066 0.00000 -0.00173 -0.00173 2.76815 R16 2.53637 0.00003 0.00000 0.00048 0.00048 2.53686 R17 2.05593 -0.00006 0.00000 -0.00003 -0.00003 2.05590 R18 2.53799 -0.00092 0.00000 -0.00175 -0.00178 2.53621 R19 2.05619 -0.00005 0.00000 0.00008 0.00008 2.05627 R20 2.83719 0.00004 0.00000 0.00047 0.00097 2.83816 R21 2.05438 -0.00003 0.00000 0.00022 0.00022 2.05460 R22 2.91073 -0.00007 0.00000 0.00035 0.00012 2.91085 R23 2.09058 0.00043 0.00000 0.00182 0.00163 2.09221 R24 2.10235 0.00003 0.00000 0.00001 0.00001 2.10236 R25 2.84085 -0.00114 0.00000 -0.00040 -0.00068 2.84018 R26 2.10677 -0.00133 0.00000 -0.00158 -0.00202 2.10475 R27 2.09340 -0.00002 0.00000 0.00031 0.00031 2.09371 R28 2.05429 -0.00015 0.00000 0.00026 0.00026 2.05455 A1 2.03255 -0.00004 0.00000 -0.00002 -0.00002 2.03252 A2 1.89323 0.00003 0.00000 -0.00027 -0.00032 1.89291 A3 1.89180 -0.00003 0.00000 -0.00092 -0.00095 1.89085 A4 1.89211 0.00009 0.00000 -0.00047 -0.00045 1.89166 A5 1.89254 -0.00012 0.00000 0.00032 0.00032 1.89286 A6 1.85372 0.00008 0.00000 0.00154 0.00159 1.85531 A7 2.37939 -0.00026 0.00000 0.00051 0.00036 2.37975 A8 1.92492 0.00087 0.00000 0.00676 0.00695 1.93188 A9 1.93416 -0.00020 0.00000 -0.02629 -0.02670 1.90746 A10 1.97775 -0.00061 0.00000 -0.00689 -0.00694 1.97080 A11 2.30924 -0.00049 0.00000 0.01606 0.01600 2.32523 A12 2.38314 0.00011 0.00000 -0.00006 -0.00005 2.38309 A13 1.93359 -0.00048 0.00000 -0.00380 -0.00393 1.92965 A14 1.96646 0.00036 0.00000 0.00387 0.00396 1.97042 A15 2.23846 0.00041 0.00000 -0.05791 -0.05812 2.18034 A16 0.76683 -0.00045 0.00000 0.00257 0.00233 0.76916 A17 2.00182 -0.00013 0.00000 0.01355 0.01257 2.01438 A18 2.15942 -0.00005 0.00000 0.04754 0.04799 2.20741 A19 0.57915 0.00012 0.00000 0.02708 0.02700 0.60616 A20 1.85379 0.00010 0.00000 0.00034 0.00034 1.85414 A21 1.85873 -0.00057 0.00000 -0.00485 -0.00498 1.85375 A22 2.10490 0.00002 0.00000 0.00063 0.00059 2.10549 A23 2.04107 -0.00006 0.00000 0.00005 0.00007 2.04114 A24 2.13721 0.00004 0.00000 -0.00068 -0.00066 2.13655 A25 2.10691 -0.00012 0.00000 -0.00061 -0.00056 2.10635 A26 2.04002 0.00006 0.00000 0.00057 0.00055 2.04056 A27 2.13625 0.00006 0.00000 0.00004 0.00001 2.13627 A28 1.39324 0.00017 0.00000 0.03131 0.03120 1.42444 A29 2.00618 -0.00024 0.00000 -0.06917 -0.06896 1.93722 A30 1.36473 0.00019 0.00000 0.03774 0.03796 1.40269 A31 2.12767 0.00000 0.00000 0.00180 0.00185 2.12953 A32 2.13311 0.00017 0.00000 0.00495 0.00394 2.13705 A33 2.02185 -0.00017 0.00000 -0.00692 -0.00598 2.01587 A34 1.97626 0.00015 0.00000 0.00278 0.00235 1.97861 A35 1.92911 0.00008 0.00000 -0.00127 -0.00074 1.92837 A36 1.88341 -0.00004 0.00000 -0.00084 -0.00082 1.88258 A37 1.91195 -0.00023 0.00000 0.00007 -0.00023 1.91172 A38 1.91313 0.00001 0.00000 -0.00008 0.00020 1.91333 A39 1.84515 0.00001 0.00000 -0.00091 -0.00099 1.84416 A40 1.98347 -0.00047 0.00000 -0.00047 -0.00001 1.98347 A41 1.90541 0.00038 0.00000 0.00246 0.00221 1.90762 A42 1.90900 0.00007 0.00000 -0.00084 -0.00084 1.90816 A43 1.89187 -0.00006 0.00000 -0.00055 -0.00080 1.89107 A44 1.91951 0.00024 0.00000 0.00102 0.00087 1.92038 A45 1.84969 -0.00014 0.00000 -0.00169 -0.00152 1.84816 A46 1.11280 0.00019 0.00000 0.02472 0.02464 1.13744 A47 1.63088 0.00022 0.00000 -0.00674 -0.00692 1.62395 A48 1.96600 -0.00012 0.00000 -0.01667 -0.01650 1.94950 A49 1.26897 0.00009 0.00000 0.02657 0.02642 1.29539 A50 1.64258 0.00018 0.00000 0.00424 0.00415 1.64674 A51 1.79080 -0.00004 0.00000 -0.03037 -0.03020 1.76060 A52 2.12396 0.00036 0.00000 0.00217 0.00206 2.12602 A53 2.13709 0.00002 0.00000 -0.00279 -0.00252 2.13457 A54 2.02175 -0.00038 0.00000 0.00066 0.00050 2.02225 A55 1.43315 -0.00001 0.00000 0.02641 0.02574 1.45889 A56 1.85019 0.00033 0.00000 0.00730 0.00744 1.85763 D1 2.02660 -0.00001 0.00000 0.00053 0.00054 2.02713 D2 -2.03444 0.00003 0.00000 0.00001 -0.00001 -2.03445 D3 -0.00377 -0.00003 0.00000 0.00094 0.00097 -0.00280 D4 -2.03105 -0.00007 0.00000 -0.00298 -0.00302 -2.03408 D5 2.03066 0.00008 0.00000 -0.00255 -0.00258 2.02808 D6 0.00027 -0.00001 0.00000 -0.00295 -0.00304 -0.00276 D7 0.05125 -0.00010 0.00000 -0.02216 -0.02311 0.02814 D8 -3.09131 -0.00010 0.00000 -0.01305 -0.01380 -3.10511 D9 3.13635 -0.00007 0.00000 -0.01267 -0.01299 3.12336 D10 -0.00621 -0.00006 0.00000 -0.00356 -0.00368 -0.00990 D11 0.42616 -0.00023 0.00000 -0.01169 -0.01160 0.41456 D12 -2.71641 -0.00023 0.00000 -0.00258 -0.00229 -2.71870 D13 -0.32461 0.00018 0.00000 0.04528 0.04442 -0.28019 D14 2.87469 0.00011 0.00000 0.03528 0.03382 2.90851 D15 0.00356 0.00005 0.00000 0.00404 0.00417 0.00773 D16 3.10268 0.00007 0.00000 0.01131 0.01189 3.11457 D17 2.58831 0.00050 0.00000 -0.01261 -0.01333 2.57499 D18 1.17176 0.00013 0.00000 0.04182 0.04127 1.21304 D19 -0.98999 -0.00012 0.00000 0.04199 0.04143 -0.94856 D20 -3.08227 0.00023 0.00000 0.04987 0.04924 -3.03304 D21 -1.41083 -0.00058 0.00000 0.05073 0.05090 -1.35993 D22 2.71060 -0.00082 0.00000 0.05090 0.05105 2.76165 D23 0.61832 -0.00047 0.00000 0.05878 0.05886 0.67718 D24 -0.63261 -0.00003 0.00000 -0.04717 -0.04706 -0.67966 D25 0.00990 0.00005 0.00000 -0.01358 -0.01388 -0.00397 D26 2.50997 -0.00004 0.00000 -0.05640 -0.05652 2.45345 D27 -3.13071 0.00005 0.00000 -0.02281 -0.02334 3.12914 D28 0.00617 0.00005 0.00000 0.00152 0.00157 0.00774 D29 -3.13615 0.00005 0.00000 0.00831 0.00852 -3.12763 D30 2.36495 0.00026 0.00000 -0.01359 -0.01326 2.35169 D31 0.23640 -0.00005 0.00000 -0.01160 -0.01158 0.22482 D32 -1.81671 0.00030 0.00000 -0.00751 -0.00744 -1.82415 D33 1.81306 -0.00020 0.00000 0.00317 0.00357 1.81662 D34 -0.33387 -0.00004 0.00000 0.01588 0.01580 -0.31807 D35 -0.50547 0.00002 0.00000 0.05548 0.05634 -0.44913 D36 1.59907 0.00007 0.00000 0.06647 0.06638 1.66545 D37 -2.70842 -0.00003 0.00000 0.07649 0.07583 -2.63258 D38 -2.50242 -0.00006 0.00000 -0.00680 -0.00659 -2.50901 D39 -0.39787 -0.00001 0.00000 0.00419 0.00344 -0.39443 D40 1.57782 -0.00011 0.00000 0.01422 0.01290 1.59072 D41 -0.96546 0.00005 0.00000 0.03652 0.03646 -0.92899 D42 0.50217 -0.00003 0.00000 0.00980 0.00963 0.51181 D43 -0.18350 -0.00013 0.00000 0.00244 0.00265 -0.18085 D44 2.95722 -0.00009 0.00000 0.00378 0.00378 2.96100 D45 2.95452 -0.00017 0.00000 0.00184 0.00219 2.95671 D46 -0.18794 -0.00013 0.00000 0.00319 0.00332 -0.18462 D47 -1.37211 -0.00014 0.00000 -0.00833 -0.00796 -1.38007 D48 -1.49563 -0.00009 0.00000 -0.02206 -0.02171 -1.51734 D49 -0.02898 0.00007 0.00000 -0.00029 -0.00018 -0.02916 D50 -3.13940 -0.00009 0.00000 -0.00226 -0.00206 -3.14146 D51 1.77326 -0.00010 0.00000 -0.00770 -0.00748 1.76578 D52 1.64973 -0.00005 0.00000 -0.02143 -0.02123 1.62851 D53 3.11639 0.00011 0.00000 0.00034 0.00030 3.11669 D54 0.00597 -0.00005 0.00000 -0.00163 -0.00157 0.00440 D55 1.94623 -0.00019 0.00000 -0.05900 -0.05899 1.88724 D56 -0.02849 0.00000 0.00000 0.00371 0.00340 -0.02510 D57 -3.13314 0.00010 0.00000 0.00968 0.00945 -3.12368 D58 -1.19444 -0.00022 0.00000 -0.06042 -0.06019 -1.25463 D59 3.11402 -0.00004 0.00000 0.00229 0.00220 3.11622 D60 0.00938 0.00007 0.00000 0.00826 0.00826 0.01763 D61 -1.22354 0.00011 0.00000 -0.00658 -0.00617 -1.22971 D62 0.92907 -0.00001 0.00000 -0.00543 -0.00532 0.92374 D63 2.93890 0.00003 0.00000 -0.00767 -0.00736 2.93154 D64 0.40744 0.00017 0.00000 -0.01065 -0.01062 0.39681 D65 2.56004 0.00004 0.00000 -0.00950 -0.00977 2.55027 D66 -1.71331 0.00008 0.00000 -0.01174 -0.01181 -1.72512 D67 -2.76889 0.00007 0.00000 -0.01604 -0.01610 -2.78499 D68 -0.61629 -0.00005 0.00000 -0.01488 -0.01525 -0.63154 D69 1.39355 -0.00001 0.00000 -0.01712 -0.01729 1.37626 D70 -0.56952 -0.00004 0.00000 0.01276 0.01287 -0.55665 D71 1.54457 -0.00015 0.00000 0.01352 0.01344 1.55800 D72 -2.72195 -0.00007 0.00000 0.01241 0.01238 -2.70957 D73 -2.73154 -0.00008 0.00000 0.01238 0.01232 -2.71922 D74 -0.61745 -0.00019 0.00000 0.01314 0.01289 -0.60456 D75 1.39922 -0.00011 0.00000 0.01202 0.01183 1.41105 D76 1.53444 0.00002 0.00000 0.01348 0.01353 1.54797 D77 -2.63466 -0.00009 0.00000 0.01424 0.01410 -2.62056 D78 -0.61799 0.00000 0.00000 0.01313 0.01304 -0.60495 D79 -0.60619 -0.00013 0.00000 -0.03423 -0.03426 -0.64045 D80 1.58322 -0.00004 0.00000 -0.03152 -0.03194 1.55128 D81 -2.63990 -0.00013 0.00000 -0.03209 -0.03237 -2.67227 D82 1.47576 0.00024 0.00000 0.01704 0.01674 1.49250 D83 1.66949 0.00014 0.00000 0.02612 0.02580 1.69529 D84 0.40955 -0.00004 0.00000 -0.00766 -0.00778 0.40177 D85 -2.76127 0.00011 0.00000 -0.00588 -0.00607 -2.76734 D86 -0.64589 0.00010 0.00000 0.01461 0.01449 -0.63140 D87 -0.45215 0.00000 0.00000 0.02368 0.02355 -0.42860 D88 -1.71210 -0.00018 0.00000 -0.01010 -0.01002 -1.72212 D89 1.40027 -0.00003 0.00000 -0.00832 -0.00832 1.39195 D90 -2.66075 0.00016 0.00000 0.01638 0.01629 -2.64446 D91 -2.46701 0.00007 0.00000 0.02545 0.02535 -2.44166 D92 2.55623 -0.00011 0.00000 -0.00833 -0.00823 2.54800 D93 -0.61459 0.00004 0.00000 -0.00655 -0.00652 -0.62111 D94 -1.69483 0.00041 0.00000 -0.02467 -0.02476 -1.71960 D95 0.47411 0.00003 0.00000 -0.02403 -0.02388 0.45024 D96 2.53397 0.00021 0.00000 -0.02402 -0.02407 2.50990 Item Value Threshold Converged? Maximum Force 0.001326 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.134081 0.001800 NO RMS Displacement 0.033344 0.001200 NO Predicted change in Energy=-5.969189D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.678765 -0.046631 -0.201555 2 6 0 1.497030 0.599620 -0.450502 3 6 0 1.559763 -0.706247 -0.766311 4 1 0 4.078585 -0.271907 0.795216 5 1 0 0.729293 1.343305 -0.376470 6 1 0 0.871990 -1.463407 -1.075628 7 1 0 4.414272 0.182756 -0.982908 8 8 0 2.876249 -1.180663 -0.644107 9 8 0 2.762548 1.082365 -0.084131 10 6 0 -1.255645 0.652094 1.479875 11 6 0 -1.112123 -0.783576 1.226861 12 6 0 -1.826590 -1.383823 0.262242 13 6 0 -2.820946 -0.632925 -0.576258 14 6 0 -2.553913 0.883177 -0.629455 15 6 0 -1.940566 1.431692 0.628247 16 1 0 -0.788451 1.042999 2.381276 17 1 0 -0.407026 -1.326089 1.853398 18 1 0 -1.754761 -2.449835 0.060837 19 1 0 -2.846407 -1.040654 -1.605280 20 1 0 -1.869973 1.106871 -1.479575 21 1 0 -2.063847 2.499819 0.789356 22 1 0 -3.499997 1.414554 -0.853299 23 1 0 -3.833233 -0.819464 -0.154144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289013 0.000000 3 C 2.290024 1.344975 0.000000 4 H 1.097341 2.995963 2.995242 0.000000 5 H 3.265256 1.071433 2.245511 3.898655 0.000000 6 H 3.263318 2.244446 1.068644 3.898971 2.896000 7 H 1.097316 2.994583 2.997576 1.865778 3.910717 8 O 1.458051 2.260339 1.404685 2.084010 3.324374 9 O 1.458723 1.403141 2.260794 2.083088 2.070670 10 C 5.259641 3.362489 3.849281 5.456788 2.804241 11 C 5.053322 3.396242 3.334320 5.233696 3.238071 12 C 5.684375 3.935543 3.603390 6.032537 3.791795 13 C 6.536849 4.492205 4.385444 7.043778 4.068120 14 C 6.316162 4.064796 4.412180 6.881419 3.324930 15 C 5.869488 3.697718 4.332192 6.257820 2.854018 16 H 5.273929 3.665921 4.298986 5.285131 3.162103 17 H 4.749056 3.555523 3.333968 4.727765 3.659125 18 H 5.947053 4.487181 3.835407 6.269817 4.555181 19 H 6.748066 4.784293 4.497781 7.369454 4.469772 20 H 5.809681 3.557107 3.944520 6.516214 2.833536 21 H 6.359552 4.222304 5.082274 6.738840 3.240109 22 H 7.354893 5.079040 5.486942 7.937043 4.256682 23 H 7.551797 5.523888 5.428810 7.987363 5.054072 6 7 8 9 10 6 H 0.000000 7 H 3.907200 0.000000 8 O 2.069591 2.083077 0.000000 9 O 3.322383 2.084535 2.334051 0.000000 10 C 3.941164 6.199478 4.994282 4.333257 0.000000 11 C 3.114536 6.029753 4.423270 4.495943 1.464842 12 C 3.013066 6.553848 4.793687 5.221325 2.439993 13 C 3.817964 7.292399 5.723868 5.861725 2.886023 14 C 4.176403 7.012212 5.809157 5.348066 2.487604 15 C 4.381240 6.673802 5.625389 4.769570 1.342446 16 H 4.581411 6.255085 5.246680 4.323121 1.087934 17 H 3.199052 5.793631 4.127782 4.427287 2.184692 18 H 3.027279 6.787997 4.853246 5.736160 3.447427 19 H 3.779646 7.389285 5.804502 6.187202 3.861878 20 H 3.779929 6.371217 5.334552 4.838193 3.056562 21 H 5.272994 7.104627 6.324976 5.105511 2.131688 22 H 5.238927 8.010604 6.887338 6.318341 3.325983 23 H 4.837657 8.349409 6.737038 6.864851 3.388136 11 12 13 14 15 11 C 0.000000 12 C 1.342106 0.000000 13 C 2.488777 1.501890 0.000000 14 C 2.881446 2.542323 1.540358 0.000000 15 C 2.439687 2.841492 2.547263 1.502956 0.000000 16 H 2.184906 3.384893 3.960652 3.493837 2.133439 17 H 1.088131 2.133137 3.494383 3.956581 3.384981 18 H 2.132842 1.087247 2.200864 3.496300 3.927179 19 H 3.330894 2.155325 1.107148 2.176905 3.452780 20 H 3.387171 3.039632 2.178813 1.113785 2.133872 21 H 3.446429 3.926425 3.500312 2.206064 1.087220 22 H 3.854969 3.446104 2.174864 1.107945 2.151069 23 H 3.051705 2.125675 1.112520 2.182101 3.043358 16 17 18 19 20 16 H 0.000000 17 H 2.456974 0.000000 18 H 4.303265 2.508479 0.000000 19 H 4.946658 4.241993 2.439965 0.000000 20 H 4.009981 4.378153 3.877668 2.362433 0.000000 21 H 2.506625 4.302884 5.012519 4.345300 2.669445 22 H 4.237099 4.940020 4.337626 2.649661 1.773096 23 H 4.378107 4.003222 2.650354 1.768770 3.053183 21 22 23 21 H 0.000000 22 H 2.436933 0.000000 23 H 3.877958 2.364466 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.564916 0.112400 0.112655 2 6 0 1.394882 0.554588 -0.466137 3 6 0 1.531006 -0.783223 -0.439867 4 1 0 3.878148 0.161557 1.163191 5 1 0 0.598720 1.249515 -0.642691 6 1 0 0.901007 -1.630422 -0.605261 7 1 0 4.361384 0.183656 -0.638786 8 8 0 2.845901 -1.138662 -0.096570 9 8 0 2.603864 1.182561 -0.130257 10 6 0 -1.524912 0.925416 1.159784 11 6 0 -1.309789 -0.518071 1.285609 12 6 0 -1.911009 -1.375845 0.446557 13 6 0 -2.848425 -0.910728 -0.630750 14 6 0 -2.629377 0.558369 -1.038762 15 6 0 -2.154164 1.432400 0.087791 16 1 0 -1.156778 1.551236 1.969987 17 1 0 -0.647686 -0.849765 2.082872 18 1 0 -1.784592 -2.452930 0.524099 19 1 0 -2.764590 -1.559453 -1.524006 20 1 0 -1.877663 0.604343 -1.859329 21 1 0 -2.328122 2.498755 -0.033343 22 1 0 -3.568204 0.964698 -1.464254 23 1 0 -3.888513 -1.044231 -0.259138 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1576612 0.5399422 0.5009768 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.1193419424 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004571 0.001645 0.001896 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.587901537638E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9984 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 0.000084416 0.000083700 -0.000001888 2 6 -0.001076802 0.000064155 0.001524813 3 6 0.000198603 0.000119638 -0.000097685 4 1 0.000032685 -0.000028071 -0.000025978 5 1 0.000500473 -0.000440900 -0.000483273 6 1 0.000033486 0.000258518 -0.000102330 7 1 -0.000019168 0.000032847 0.000005776 8 8 0.000130640 0.000175265 -0.000035886 9 8 0.000442675 -0.000276937 -0.000754988 10 6 -0.000217218 0.000080084 -0.000219334 11 6 -0.000092152 -0.000056035 0.000211820 12 6 -0.000514134 -0.000205021 -0.000280716 13 6 0.000226249 -0.000025463 0.000842852 14 6 0.000475403 0.000717241 -0.000529390 15 6 0.000241453 -0.000838742 -0.000689723 16 1 -0.000077102 -0.000053456 0.000041417 17 1 -0.000020339 0.000005694 -0.000004206 18 1 0.000249929 0.000011555 0.000047806 19 1 0.000155793 0.000042910 -0.000050738 20 1 -0.000638362 0.000330660 0.001025052 21 1 -0.000198262 -0.000129401 -0.000293725 22 1 0.000086012 -0.000010857 -0.000201339 23 1 -0.000004277 0.000142616 0.000071663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001524813 RMS 0.000393249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013772 RMS 0.000167985 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00044 -0.00005 0.00051 0.00415 0.00553 Eigenvalues --- 0.00580 0.00697 0.00853 0.01007 0.01294 Eigenvalues --- 0.01434 0.01477 0.01613 0.01669 0.01867 Eigenvalues --- 0.01932 0.02220 0.02310 0.02660 0.02923 Eigenvalues --- 0.03083 0.03232 0.03974 0.04450 0.04528 Eigenvalues --- 0.04916 0.05612 0.05645 0.05692 0.05861 Eigenvalues --- 0.06618 0.07249 0.08549 0.08562 0.08891 Eigenvalues --- 0.10006 0.10171 0.10898 0.12587 0.18045 Eigenvalues --- 0.20745 0.21453 0.22660 0.23107 0.23500 Eigenvalues --- 0.23969 0.25052 0.25225 0.26241 0.26506 Eigenvalues --- 0.26684 0.27625 0.28378 0.29491 0.30216 Eigenvalues --- 0.31829 0.32333 0.32791 0.38960 0.42134 Eigenvalues --- 0.57788 0.58226 0.67442 Eigenvectors required to have negative eigenvalues: R14 R12 R8 A29 R13 1 0.58069 0.47026 0.18374 0.15195 0.12984 D37 D24 D23 A15 D55 1 -0.12847 0.12598 -0.12141 0.11740 0.11675 RFO step: Lambda0=5.574171284D-06 Lambda=-3.00430527D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.05156441 RMS(Int)= 0.00306742 Iteration 2 RMS(Cart)= 0.00317017 RMS(Int)= 0.00129972 Iteration 3 RMS(Cart)= 0.00001409 RMS(Int)= 0.00129969 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00129969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07367 -0.00001 0.00000 -0.00008 -0.00008 2.07360 R2 2.07363 -0.00001 0.00000 -0.00004 -0.00004 2.07359 R3 2.75532 -0.00014 0.00000 -0.00122 -0.00187 2.75344 R4 2.75659 -0.00017 0.00000 -0.00109 -0.00133 2.75526 R5 2.54163 -0.00017 0.00000 0.00786 0.00962 2.55126 R6 2.02471 -0.00038 0.00000 0.00050 0.00376 2.02848 R7 2.65155 0.00027 0.00000 0.00172 0.00223 2.65378 R8 6.98767 -0.00011 0.00000 -0.02736 -0.03046 6.95722 R9 2.01945 -0.00005 0.00000 0.00412 0.00489 2.02434 R10 2.65447 0.00015 0.00000 -0.00178 -0.00191 2.65256 R11 5.39331 0.00013 0.00000 -0.05821 -0.05652 5.33679 R12 5.35461 0.00008 0.00000 0.18444 0.18458 5.53919 R13 5.69387 0.00027 0.00000 -0.03252 -0.03231 5.66156 R14 7.14250 -0.00017 0.00000 -0.12156 -0.12188 7.02062 R15 2.76815 -0.00014 0.00000 -0.00147 -0.00198 2.76618 R16 2.53686 -0.00017 0.00000 -0.00155 -0.00223 2.53463 R17 2.05590 -0.00002 0.00000 -0.00004 -0.00004 2.05586 R18 2.53621 -0.00016 0.00000 -0.00062 -0.00055 2.53566 R19 2.05627 -0.00002 0.00000 -0.00029 -0.00029 2.05598 R20 2.83816 -0.00018 0.00000 -0.00022 0.00009 2.83825 R21 2.05460 0.00000 0.00000 -0.00018 -0.00018 2.05442 R22 2.91085 0.00006 0.00000 -0.00370 -0.00430 2.90656 R23 2.09221 0.00004 0.00000 -0.00091 -0.00118 2.09103 R24 2.10236 0.00001 0.00000 0.00004 0.00004 2.10240 R25 2.84018 -0.00093 0.00000 -0.00449 -0.00394 2.83624 R26 2.10475 -0.00101 0.00000 -0.00201 0.00009 2.10484 R27 2.09371 -0.00004 0.00000 0.00018 0.00018 2.09389 R28 2.05455 -0.00015 0.00000 0.00016 0.00016 2.05470 A1 2.03252 -0.00001 0.00000 0.00009 0.00009 2.03261 A2 1.89291 0.00007 0.00000 0.00017 0.00011 1.89303 A3 1.89085 0.00009 0.00000 0.00099 0.00120 1.89205 A4 1.89166 0.00003 0.00000 -0.00049 -0.00035 1.89131 A5 1.89286 0.00001 0.00000 -0.00054 -0.00066 1.89220 A6 1.85531 -0.00021 0.00000 -0.00026 -0.00045 1.85486 A7 2.37975 0.00009 0.00000 0.00016 -0.00116 2.37859 A8 1.93188 -0.00035 0.00000 -0.00775 -0.00997 1.92191 A9 1.90746 0.00005 0.00000 -0.01874 -0.02196 1.88550 A10 1.97080 0.00026 0.00000 0.00833 0.01161 1.98241 A11 2.32523 0.00046 0.00000 0.07693 0.07709 2.40233 A12 2.38309 -0.00017 0.00000 -0.00834 -0.00885 2.37424 A13 1.92965 0.00012 0.00000 0.00370 0.00475 1.93440 A14 1.97042 0.00005 0.00000 0.00459 0.00403 1.97444 A15 2.18034 0.00019 0.00000 -0.10012 -0.10130 2.07904 A16 0.76916 -0.00033 0.00000 -0.01066 -0.01121 0.75795 A17 2.01438 0.00008 0.00000 0.02983 0.02864 2.04302 A18 2.20741 0.00004 0.00000 0.07217 0.07174 2.27915 A19 0.60616 -0.00002 0.00000 0.01263 0.01283 0.61898 A20 1.85414 0.00011 0.00000 -0.00035 -0.00045 1.85369 A21 1.85375 0.00033 0.00000 0.00473 0.00616 1.85991 A22 2.10549 0.00010 0.00000 -0.00212 -0.00307 2.10242 A23 2.04114 -0.00009 0.00000 0.00059 0.00107 2.04220 A24 2.13655 -0.00002 0.00000 0.00151 0.00199 2.13854 A25 2.10635 -0.00021 0.00000 -0.00280 -0.00240 2.10396 A26 2.04056 0.00011 0.00000 0.00094 0.00074 2.04130 A27 2.13627 0.00010 0.00000 0.00186 0.00166 2.13792 A28 1.42444 0.00004 0.00000 0.00647 0.00601 1.43045 A29 1.93722 -0.00008 0.00000 -0.04058 -0.04143 1.89579 A30 1.40269 0.00001 0.00000 0.02949 0.03066 1.43335 A31 2.12953 -0.00013 0.00000 -0.00040 0.00004 2.12956 A32 2.13705 -0.00005 0.00000 -0.00033 -0.00091 2.13614 A33 2.01587 0.00017 0.00000 0.00083 0.00098 2.01685 A34 1.97861 0.00022 0.00000 -0.00007 -0.00117 1.97744 A35 1.92837 -0.00006 0.00000 0.00045 0.00121 1.92957 A36 1.88258 -0.00002 0.00000 0.00041 0.00028 1.88286 A37 1.91172 -0.00018 0.00000 -0.00282 -0.00333 1.90839 A38 1.91333 -0.00004 0.00000 0.00138 0.00257 1.91590 A39 1.84416 0.00006 0.00000 0.00080 0.00068 1.84484 A40 1.98347 -0.00028 0.00000 -0.00687 -0.00661 1.97685 A41 1.90762 0.00018 0.00000 0.00617 0.00449 1.91212 A42 1.90816 0.00010 0.00000 0.00158 0.00236 1.91052 A43 1.89107 -0.00001 0.00000 -0.00166 -0.00067 1.89040 A44 1.92038 0.00012 0.00000 0.00408 0.00337 1.92375 A45 1.84816 -0.00010 0.00000 -0.00306 -0.00269 1.84547 A46 1.13744 0.00011 0.00000 -0.01535 -0.01453 1.12291 A47 1.62395 0.00010 0.00000 0.02264 0.02200 1.64595 A48 1.94950 0.00000 0.00000 -0.00336 -0.00382 1.94568 A49 1.29539 0.00003 0.00000 -0.04431 -0.04590 1.24949 A50 1.64674 0.00011 0.00000 0.06338 0.06319 1.70993 A51 1.76060 0.00002 0.00000 -0.01380 -0.01235 1.74825 A52 2.12602 0.00025 0.00000 0.00387 0.00447 2.13050 A53 2.13457 0.00005 0.00000 0.00096 0.00095 2.13551 A54 2.02225 -0.00030 0.00000 -0.00475 -0.00536 2.01689 A55 1.45889 0.00006 0.00000 0.00065 -0.00041 1.45848 A56 1.85763 0.00023 0.00000 -0.04284 -0.04382 1.81380 D1 2.02713 0.00004 0.00000 0.00142 0.00118 2.02831 D2 -2.03445 0.00009 0.00000 0.00132 0.00113 -2.03332 D3 -0.00280 0.00000 0.00000 0.00032 -0.00004 -0.00283 D4 -2.03408 0.00006 0.00000 0.00248 0.00233 -2.03175 D5 2.02808 0.00001 0.00000 0.00206 0.00185 2.02994 D6 -0.00276 0.00008 0.00000 0.00303 0.00281 0.00005 D7 0.02814 -0.00003 0.00000 -0.02498 -0.02219 0.00595 D8 -3.10511 -0.00015 0.00000 -0.01699 -0.01358 -3.11869 D9 3.12336 0.00028 0.00000 -0.00198 -0.00364 3.11972 D10 -0.00990 0.00016 0.00000 0.00601 0.00497 -0.00493 D11 0.41456 -0.00014 0.00000 -0.10947 -0.10896 0.30560 D12 -2.71870 -0.00026 0.00000 -0.10148 -0.10035 -2.81905 D13 -0.28019 0.00011 0.00000 -0.05862 -0.05506 -0.33525 D14 2.90851 -0.00019 0.00000 -0.08167 -0.07365 2.83486 D15 0.00773 -0.00015 0.00000 -0.00558 -0.00480 0.00292 D16 3.11457 0.00008 0.00000 0.01153 0.00896 3.12353 D17 2.57499 0.00017 0.00000 0.09394 0.09832 2.67331 D18 1.21304 0.00007 0.00000 0.10810 0.10829 1.32133 D19 -0.94856 -0.00014 0.00000 0.11176 0.11131 -0.83726 D20 -3.03304 0.00015 0.00000 0.10699 0.10762 -2.92542 D21 -1.35993 -0.00014 0.00000 0.00750 0.00451 -1.35542 D22 2.76165 -0.00035 0.00000 0.01115 0.00753 2.76918 D23 0.67718 -0.00006 0.00000 0.00638 0.00384 0.68102 D24 -0.67966 0.00003 0.00000 0.02354 0.02448 -0.65518 D25 -0.00397 0.00005 0.00000 0.04522 0.04590 0.04193 D26 2.45345 0.00015 0.00000 0.01542 0.01574 2.46919 D27 3.12914 0.00017 0.00000 0.03710 0.03715 -3.11689 D28 0.00774 -0.00009 0.00000 -0.00380 -0.00294 0.00480 D29 -3.12763 -0.00018 0.00000 0.00224 0.00362 -3.12400 D30 2.35169 0.00021 0.00000 -0.01557 -0.01547 2.33622 D31 0.22482 -0.00002 0.00000 -0.00532 -0.00440 0.22042 D32 -1.82415 0.00026 0.00000 -0.01406 -0.01294 -1.83709 D33 1.81662 -0.00014 0.00000 0.12874 0.12677 1.94340 D34 -0.31807 -0.00004 0.00000 0.01362 0.01275 -0.30532 D35 -0.44913 0.00002 0.00000 0.07786 0.07759 -0.37154 D36 1.66545 -0.00010 0.00000 0.07733 0.07759 1.74304 D37 -2.63258 0.00008 0.00000 0.08906 0.08894 -2.54364 D38 -2.50901 0.00007 0.00000 -0.00580 -0.00626 -2.51527 D39 -0.39443 -0.00006 0.00000 -0.00633 -0.00625 -0.40068 D40 1.59072 0.00013 0.00000 0.00539 0.00510 1.59582 D41 -0.92899 -0.00005 0.00000 0.05833 0.05853 -0.87047 D42 0.51181 0.00004 0.00000 0.01745 0.01746 0.52926 D43 -0.18085 -0.00004 0.00000 -0.00740 -0.00749 -0.18834 D44 2.96100 -0.00008 0.00000 -0.00573 -0.00644 2.95457 D45 2.95671 -0.00005 0.00000 -0.01158 -0.01095 2.94576 D46 -0.18462 -0.00009 0.00000 -0.00991 -0.00989 -0.19452 D47 -1.38007 0.00000 0.00000 -0.02021 -0.01932 -1.39939 D48 -1.51734 -0.00001 0.00000 -0.05152 -0.05011 -1.56746 D49 -0.02916 0.00006 0.00000 -0.00389 -0.00356 -0.03272 D50 -3.14146 -0.00004 0.00000 -0.00721 -0.00617 3.13556 D51 1.76578 0.00001 0.00000 -0.01579 -0.01566 1.75012 D52 1.62851 0.00000 0.00000 -0.04710 -0.04645 1.58205 D53 3.11669 0.00007 0.00000 0.00053 0.00010 3.11679 D54 0.00440 -0.00003 0.00000 -0.00279 -0.00251 0.00188 D55 1.88724 -0.00014 0.00000 -0.03862 -0.04025 1.84699 D56 -0.02510 -0.00007 0.00000 0.00538 0.00499 -0.02011 D57 -3.12368 -0.00008 0.00000 0.00254 0.00199 -3.12170 D58 -1.25463 -0.00010 0.00000 -0.04038 -0.04136 -1.29599 D59 3.11622 -0.00003 0.00000 0.00362 0.00387 3.12009 D60 0.01763 -0.00004 0.00000 0.00078 0.00087 0.01850 D61 -1.22971 0.00018 0.00000 0.02593 0.02727 -1.20244 D62 0.92374 0.00006 0.00000 0.02252 0.02297 0.94672 D63 2.93154 0.00009 0.00000 0.02394 0.02458 2.95612 D64 0.39681 0.00014 0.00000 0.00759 0.00813 0.40494 D65 2.55027 0.00002 0.00000 0.00417 0.00383 2.55410 D66 -1.72512 0.00005 0.00000 0.00560 0.00544 -1.71969 D67 -2.78499 0.00014 0.00000 0.01022 0.01090 -2.77409 D68 -0.63154 0.00002 0.00000 0.00681 0.00660 -0.62494 D69 1.37626 0.00005 0.00000 0.00823 0.00821 1.38447 D70 -0.55665 -0.00006 0.00000 -0.01566 -0.01579 -0.57245 D71 1.55800 -0.00014 0.00000 -0.01795 -0.01787 1.54013 D72 -2.70957 -0.00009 0.00000 -0.01731 -0.01727 -2.72684 D73 -2.71922 0.00000 0.00000 -0.01405 -0.01401 -2.73323 D74 -0.60456 -0.00008 0.00000 -0.01634 -0.01610 -0.62065 D75 1.41105 -0.00004 0.00000 -0.01570 -0.01549 1.39556 D76 1.54797 0.00004 0.00000 -0.01420 -0.01439 1.53358 D77 -2.62056 -0.00003 0.00000 -0.01649 -0.01647 -2.63703 D78 -0.60495 0.00001 0.00000 -0.01585 -0.01587 -0.62082 D79 -0.64045 -0.00010 0.00000 -0.03266 -0.03351 -0.67396 D80 1.55128 0.00001 0.00000 -0.03445 -0.03652 1.51475 D81 -2.67227 -0.00009 0.00000 -0.03381 -0.03482 -2.70709 D82 1.49250 0.00006 0.00000 0.01076 0.01130 1.50379 D83 1.69529 0.00001 0.00000 0.00189 -0.00025 1.69504 D84 0.40177 -0.00007 0.00000 0.01508 0.01521 0.41698 D85 -2.76734 0.00002 0.00000 0.01828 0.01774 -2.74960 D86 -0.63140 0.00002 0.00000 0.00862 0.01040 -0.62099 D87 -0.42860 -0.00003 0.00000 -0.00026 -0.00114 -0.42974 D88 -1.72212 -0.00011 0.00000 0.01293 0.01432 -1.70780 D89 1.39195 -0.00001 0.00000 0.01614 0.01685 1.40880 D90 -2.64446 0.00008 0.00000 0.01100 0.01218 -2.63228 D91 -2.44166 0.00003 0.00000 0.00212 0.00063 -2.44103 D92 2.54800 -0.00005 0.00000 0.01531 0.01609 2.56409 D93 -0.62111 0.00005 0.00000 0.01852 0.01862 -0.60249 D94 -1.71960 0.00030 0.00000 -0.02441 -0.02250 -1.74210 D95 0.45024 0.00006 0.00000 -0.03003 -0.02825 0.42198 D96 2.50990 0.00014 0.00000 -0.02771 -0.02608 2.48383 Item Value Threshold Converged? Maximum Force 0.001014 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.362075 0.001800 NO RMS Displacement 0.051929 0.001200 NO Predicted change in Energy=-1.469732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.697527 -0.073011 -0.245258 2 6 0 1.513812 0.625355 -0.340738 3 6 0 1.546649 -0.656424 -0.763397 4 1 0 4.137446 -0.381224 0.711582 5 1 0 0.758290 1.371766 -0.184868 6 1 0 0.827441 -1.377215 -1.096179 7 1 0 4.401208 0.207046 -1.039274 8 8 0 2.857711 -1.157171 -0.737529 9 8 0 2.806745 1.054969 -0.000330 10 6 0 -1.277253 0.668238 1.471544 11 6 0 -1.124506 -0.769531 1.243091 12 6 0 -1.831616 -1.386608 0.284093 13 6 0 -2.820225 -0.650857 -0.574477 14 6 0 -2.545693 0.860109 -0.659998 15 6 0 -1.954686 1.427378 0.597594 16 1 0 -0.826517 1.075746 2.373945 17 1 0 -0.420847 -1.298512 1.882419 18 1 0 -1.755234 -2.455446 0.100651 19 1 0 -2.841858 -1.077777 -1.595099 20 1 0 -1.843284 1.064471 -1.499930 21 1 0 -2.091640 2.496645 0.739500 22 1 0 -3.483421 1.391839 -0.916273 23 1 0 -3.835031 -0.825756 -0.153381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.294655 0.000000 3 C 2.288038 1.350066 0.000000 4 H 1.097300 3.000672 2.993915 0.000000 5 H 3.275690 1.073424 2.251613 3.910920 0.000000 6 H 3.265334 2.247684 1.071234 3.900786 2.896923 7 H 1.097296 2.999998 2.995029 1.865778 3.918856 8 O 1.457060 2.267357 1.403674 2.083204 3.332945 9 O 1.458020 1.404322 2.258092 2.083323 2.081006 10 C 5.314630 3.328100 3.837201 5.567574 2.716999 11 C 5.094342 3.378600 3.342731 5.302963 3.188908 12 C 5.707642 3.953517 3.611519 6.068216 3.812632 13 C 6.551594 4.524072 4.370961 7.080666 4.128991 14 C 6.326177 4.078801 4.365527 6.934442 3.376958 15 C 5.908391 3.681601 4.295797 6.355950 2.824106 16 H 5.352275 3.612409 4.298284 5.433888 3.024362 17 H 4.794775 3.519460 3.359116 4.794822 3.576930 18 H 5.960558 4.513626 3.858171 6.276887 4.587687 19 H 6.752420 4.842101 4.486452 7.383539 4.577125 20 H 5.793846 3.578637 3.872416 6.538345 2.931212 21 H 6.409941 4.203323 5.043579 6.861809 3.200298 22 H 7.359488 5.088328 5.433264 7.991951 4.304355 23 H 7.570634 5.545354 5.418789 8.031573 5.092023 6 7 8 9 10 6 H 0.000000 7 H 3.909595 0.000000 8 O 2.073414 2.081951 0.000000 9 O 3.321754 2.083432 2.332300 0.000000 10 C 3.899592 6.225899 5.030909 4.358327 0.000000 11 C 3.106696 6.057755 4.464433 4.508839 1.463797 12 C 2.995968 6.568038 4.804803 5.249437 2.437161 13 C 3.755693 7.287052 5.702797 5.907815 2.882183 14 C 4.071106 6.987830 5.768206 5.396455 2.487816 15 C 4.298236 6.675772 5.623309 4.813256 1.341267 16 H 4.560083 6.303476 5.314200 4.340301 1.087912 17 H 3.230552 5.835684 4.199172 4.415991 2.184114 18 H 3.043878 6.803681 4.864907 5.757158 3.444592 19 H 3.715150 7.377107 5.764270 6.244887 3.860163 20 H 3.641101 6.319894 5.255121 4.885863 3.050746 21 H 5.186284 7.110793 6.326773 5.159453 2.131241 22 H 5.126749 7.974098 6.836619 6.365425 3.330533 23 H 4.788697 8.347881 6.726356 6.904618 3.378555 11 12 13 14 15 11 C 0.000000 12 C 1.341815 0.000000 13 C 2.488594 1.501938 0.000000 14 C 2.880494 2.539479 1.538083 0.000000 15 C 2.435626 2.834069 2.538103 1.500874 0.000000 16 H 2.184645 3.382439 3.955910 3.493834 2.133503 17 H 1.087979 2.133700 3.494683 3.954554 3.381407 18 H 2.131970 1.087152 2.201486 3.492322 3.919573 19 H 3.331611 2.155766 1.106525 2.171987 3.445399 20 H 3.377035 3.031610 2.180190 1.113834 2.131600 21 H 3.443379 3.918503 3.487713 2.200684 1.087302 22 H 3.859904 3.448059 2.174687 1.108038 2.151764 23 H 3.049630 2.125938 1.112540 2.182017 3.029237 16 17 18 19 20 16 H 0.000000 17 H 2.458306 0.000000 18 H 4.301128 2.508741 0.000000 19 H 4.944954 4.243012 2.440141 0.000000 20 H 4.005103 4.364321 3.867742 2.365467 0.000000 21 H 2.508167 4.301283 5.004448 4.334705 2.669803 22 H 4.240825 4.944697 4.338475 2.640343 1.771405 23 H 4.365117 4.003078 2.654426 1.768745 3.058302 21 22 23 21 H 0.000000 22 H 2.428834 0.000000 23 H 3.856812 2.371363 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.587990 0.068095 0.078520 2 6 0 1.402076 0.584822 -0.390752 3 6 0 1.513647 -0.760363 -0.417337 4 1 0 3.946370 0.073539 1.115632 5 1 0 0.612637 1.300550 -0.520205 6 1 0 0.851103 -1.585882 -0.581947 7 1 0 4.353444 0.147239 -0.703705 8 8 0 2.831470 -1.157526 -0.141831 9 8 0 2.643874 1.166596 -0.088098 10 6 0 -1.545356 0.989293 1.100989 11 6 0 -1.327685 -0.442383 1.314590 12 6 0 -1.923183 -1.348194 0.523796 13 6 0 -2.849958 -0.947646 -0.588170 14 6 0 -2.615480 0.487858 -1.088218 15 6 0 -2.161745 1.425375 -0.007566 16 1 0 -1.193264 1.663964 1.878423 17 1 0 -0.670498 -0.724426 2.134501 18 1 0 -1.797093 -2.418519 0.666640 19 1 0 -2.763421 -1.650617 -1.438312 20 1 0 -1.844685 0.481354 -1.892245 21 1 0 -2.344268 2.480738 -0.194974 22 1 0 -3.541304 0.869479 -1.562521 23 1 0 -3.893624 -1.051119 -0.216959 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1672330 0.5369499 0.4986463 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.0422410730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 0.017648 0.000966 0.001334 Ang= 2.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.588100463535E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9984 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 -0.000256192 0.000321189 -0.000113237 2 6 0.001425477 -0.006527549 -0.001260035 3 6 -0.002330742 0.004531759 0.001574629 4 1 0.000017336 0.000059862 0.000049392 5 1 0.002062542 -0.001243446 -0.000345656 6 1 0.001223340 0.000987168 0.000205990 7 1 0.000097836 0.000114244 0.000009242 8 8 -0.000991671 0.000214623 -0.000173004 9 8 -0.000759007 0.001538345 -0.000073213 10 6 0.000275671 -0.000143597 0.000826466 11 6 0.000221957 -0.000634867 0.000496617 12 6 -0.000414159 -0.000862739 -0.000674526 13 6 -0.000021336 -0.001066626 0.000337477 14 6 0.000262785 0.000993013 -0.000952113 15 6 -0.000456815 0.002024860 -0.000507183 16 1 -0.000087518 -0.000000985 0.000053227 17 1 -0.000051921 -0.000129659 0.000033991 18 1 0.000157128 -0.000083058 -0.000021156 19 1 0.000063218 -0.000518320 -0.000331652 20 1 -0.000567269 0.000087436 0.000817170 21 1 0.000112049 0.000177715 0.000036225 22 1 0.000034154 -0.000052268 -0.000064562 23 1 -0.000016862 0.000212898 0.000075913 ------------------------------------------------------------------- Cartesian Forces: Max 0.006527549 RMS 0.001200878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004901820 RMS 0.000536467 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00057 -0.00018 0.00070 0.00397 0.00557 Eigenvalues --- 0.00579 0.00694 0.00852 0.01001 0.01296 Eigenvalues --- 0.01432 0.01475 0.01606 0.01661 0.01843 Eigenvalues --- 0.01885 0.02214 0.02306 0.02652 0.02899 Eigenvalues --- 0.03061 0.03204 0.03950 0.04373 0.04491 Eigenvalues --- 0.04862 0.05595 0.05647 0.05694 0.05860 Eigenvalues --- 0.06573 0.07246 0.08540 0.08559 0.08887 Eigenvalues --- 0.09989 0.10169 0.10864 0.12426 0.17783 Eigenvalues --- 0.20710 0.21437 0.22590 0.23096 0.23454 Eigenvalues --- 0.23959 0.25048 0.25219 0.26234 0.26504 Eigenvalues --- 0.26668 0.27622 0.28364 0.29417 0.30232 Eigenvalues --- 0.31794 0.32308 0.32727 0.38958 0.42125 Eigenvalues --- 0.57735 0.58170 0.67404 Eigenvectors required to have negative eigenvalues: R14 A15 D37 R8 A29 1 0.63300 0.20536 -0.19302 0.18669 0.17379 D36 D55 D33 D58 D20 1 -0.15901 0.15376 -0.15058 0.15045 -0.14792 RFO step: Lambda0=3.432831207D-05 Lambda=-4.04703053D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.02558812 RMS(Int)= 0.00391280 Iteration 2 RMS(Cart)= 0.00338112 RMS(Int)= 0.00023240 Iteration 3 RMS(Cart)= 0.00000732 RMS(Int)= 0.00023227 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07360 0.00003 0.00000 -0.00005 -0.00005 2.07354 R2 2.07359 0.00009 0.00000 0.00008 0.00008 2.07367 R3 2.75344 0.00004 0.00000 0.00372 0.00370 2.75715 R4 2.75526 -0.00081 0.00000 0.00219 0.00220 2.75746 R5 2.55126 -0.00490 0.00000 -0.00708 -0.00706 2.54419 R6 2.02848 -0.00138 0.00000 -0.00504 -0.00464 2.02384 R7 2.65378 -0.00048 0.00000 -0.00339 -0.00336 2.65042 R8 6.95722 -0.00002 0.00000 0.03360 0.03308 6.99030 R9 2.02434 -0.00110 0.00000 -0.00029 -0.00029 2.02404 R10 2.65256 -0.00063 0.00000 0.00082 0.00079 2.65335 R11 5.33679 0.00074 0.00000 0.02240 0.02329 5.36007 R12 5.53919 0.00008 0.00000 0.26119 0.26066 5.79985 R13 5.66156 -0.00015 0.00000 0.01373 0.01366 5.67522 R14 7.02062 -0.00018 0.00000 0.07039 0.07038 7.09099 R15 2.76618 0.00069 0.00000 -0.00159 -0.00168 2.76449 R16 2.53463 0.00108 0.00000 0.00073 0.00060 2.53523 R17 2.05586 0.00001 0.00000 -0.00009 -0.00009 2.05576 R18 2.53566 0.00052 0.00000 -0.00207 -0.00204 2.53363 R19 2.05598 0.00005 0.00000 0.00020 0.00020 2.05618 R20 2.83825 0.00008 0.00000 0.00077 0.00093 2.83918 R21 2.05442 0.00010 0.00000 0.00011 0.00011 2.05453 R22 2.90656 0.00147 0.00000 0.00493 0.00508 2.91163 R23 2.09103 0.00045 0.00000 0.00125 0.00124 2.09227 R24 2.10240 0.00001 0.00000 0.00014 0.00014 2.10254 R25 2.83624 0.00058 0.00000 0.00114 0.00138 2.83762 R26 2.10484 -0.00078 0.00000 -0.00307 -0.00282 2.10202 R27 2.09389 -0.00004 0.00000 0.00011 0.00011 2.09400 R28 2.05470 0.00017 0.00000 0.00015 0.00015 2.05486 A1 2.03261 -0.00004 0.00000 -0.00008 -0.00008 2.03254 A2 1.89303 0.00020 0.00000 0.00003 0.00009 1.89312 A3 1.89205 0.00012 0.00000 -0.00183 -0.00182 1.89023 A4 1.89131 0.00028 0.00000 -0.00052 -0.00056 1.89075 A5 1.89220 0.00006 0.00000 0.00081 0.00082 1.89302 A6 1.85486 -0.00069 0.00000 0.00178 0.00175 1.85661 A7 2.37859 -0.00031 0.00000 -0.00468 -0.00493 2.37366 A8 1.92191 0.00158 0.00000 0.01254 0.01238 1.93429 A9 1.88550 -0.00011 0.00000 -0.01139 -0.01176 1.87374 A10 1.98241 -0.00127 0.00000 -0.00809 -0.00774 1.97467 A11 2.40233 -0.00136 0.00000 0.01331 0.01313 2.41546 A12 2.37424 0.00108 0.00000 0.00217 0.00184 2.37609 A13 1.93440 -0.00016 0.00000 -0.00632 -0.00620 1.92820 A14 1.97444 -0.00092 0.00000 0.00408 0.00428 1.97872 A15 2.07904 0.00024 0.00000 -0.01816 -0.01816 2.06088 A16 0.75795 -0.00010 0.00000 -0.02231 -0.02278 0.73516 A17 2.04302 0.00014 0.00000 0.01769 0.01749 2.06052 A18 2.27915 0.00007 0.00000 0.02154 0.02130 2.30044 A19 0.61898 0.00011 0.00000 -0.00771 -0.00770 0.61129 A20 1.85369 0.00006 0.00000 0.00035 0.00025 1.85394 A21 1.85991 -0.00079 0.00000 -0.00840 -0.00837 1.85153 A22 2.10242 -0.00013 0.00000 0.00218 0.00192 2.10434 A23 2.04220 0.00008 0.00000 -0.00103 -0.00090 2.04130 A24 2.13854 0.00005 0.00000 -0.00115 -0.00102 2.13751 A25 2.10396 0.00023 0.00000 0.00072 0.00062 2.10457 A26 2.04130 -0.00001 0.00000 -0.00015 -0.00010 2.04120 A27 2.13792 -0.00022 0.00000 -0.00057 -0.00052 2.13741 A28 1.43045 -0.00036 0.00000 -0.02485 -0.02492 1.40552 A29 1.89579 -0.00028 0.00000 0.01413 0.01409 1.90988 A30 1.43335 0.00049 0.00000 0.01283 0.01292 1.44627 A31 2.12956 0.00017 0.00000 0.00008 0.00024 2.12980 A32 2.13614 -0.00024 0.00000 0.00046 0.00047 2.13661 A33 2.01685 0.00007 0.00000 -0.00053 -0.00070 2.01614 A34 1.97744 -0.00024 0.00000 0.00487 0.00488 1.98232 A35 1.92957 0.00007 0.00000 -0.00282 -0.00275 1.92683 A36 1.88286 -0.00002 0.00000 -0.00182 -0.00186 1.88100 A37 1.90839 -0.00003 0.00000 0.00169 0.00157 1.90997 A38 1.91590 0.00025 0.00000 -0.00338 -0.00331 1.91258 A39 1.84484 0.00000 0.00000 0.00111 0.00112 1.84596 A40 1.97685 0.00026 0.00000 -0.00101 -0.00158 1.97528 A41 1.91212 -0.00028 0.00000 0.00239 0.00273 1.91484 A42 1.91052 0.00013 0.00000 0.00012 0.00025 1.91077 A43 1.89040 -0.00009 0.00000 0.00277 0.00295 1.89334 A44 1.92375 -0.00007 0.00000 0.00051 0.00082 1.92457 A45 1.84547 0.00003 0.00000 -0.00502 -0.00539 1.84008 A46 1.12291 0.00015 0.00000 -0.03134 -0.03129 1.09161 A47 1.64595 -0.00025 0.00000 0.04067 0.04069 1.68664 A48 1.94568 0.00003 0.00000 -0.00912 -0.00927 1.93641 A49 1.24949 0.00001 0.00000 -0.04731 -0.04742 1.20206 A50 1.70993 -0.00030 0.00000 0.05742 0.05726 1.76719 A51 1.74825 0.00025 0.00000 -0.00723 -0.00716 1.74110 A52 2.13050 -0.00022 0.00000 0.00221 0.00278 2.13328 A53 2.13551 0.00013 0.00000 -0.00364 -0.00401 2.13150 A54 2.01689 0.00008 0.00000 0.00147 0.00128 2.01817 A55 1.45848 -0.00029 0.00000 -0.01167 -0.01174 1.44674 A56 1.81380 0.00035 0.00000 -0.05084 -0.05064 1.76317 D1 2.02831 -0.00018 0.00000 0.00513 0.00515 2.03347 D2 -2.03332 0.00009 0.00000 0.00472 0.00475 -2.02857 D3 -0.00283 -0.00006 0.00000 0.00632 0.00632 0.00349 D4 -2.03175 0.00005 0.00000 -0.01369 -0.01363 -2.04538 D5 2.02994 -0.00002 0.00000 -0.01291 -0.01286 2.01708 D6 0.00005 -0.00001 0.00000 -0.01362 -0.01351 -0.01345 D7 0.00595 0.00015 0.00000 -0.00652 -0.00614 -0.00019 D8 -3.11869 0.00004 0.00000 -0.00105 -0.00069 -3.11938 D9 3.11972 -0.00003 0.00000 -0.01833 -0.01830 3.10142 D10 -0.00493 -0.00014 0.00000 -0.01286 -0.01285 -0.01778 D11 0.30560 0.00010 0.00000 -0.05188 -0.05176 0.25383 D12 -2.81905 -0.00001 0.00000 -0.04641 -0.04631 -2.86536 D13 -0.33525 0.00008 0.00000 -0.02862 -0.02810 -0.36335 D14 2.83486 0.00022 0.00000 -0.01675 -0.01597 2.81889 D15 0.00292 0.00009 0.00000 0.01643 0.01640 0.01932 D16 3.12353 -0.00003 0.00000 0.00750 0.00718 3.13071 D17 2.67331 0.00065 0.00000 0.05743 0.05793 2.73124 D18 1.32133 0.00014 0.00000 0.03533 0.03523 1.35656 D19 -0.83726 0.00029 0.00000 0.04707 0.04715 -0.79011 D20 -2.92542 0.00031 0.00000 0.02809 0.02829 -2.89712 D21 -1.35542 -0.00072 0.00000 -0.00919 -0.00943 -1.36485 D22 2.76918 -0.00057 0.00000 0.00255 0.00249 2.77167 D23 0.68102 -0.00055 0.00000 -0.01642 -0.01637 0.66465 D24 -0.65518 -0.00033 0.00000 0.02939 0.02964 -0.62554 D25 0.04193 -0.00010 0.00000 0.02700 0.02723 0.06915 D26 2.46919 -0.00021 0.00000 0.02376 0.02400 2.49319 D27 -3.11689 0.00002 0.00000 0.02137 0.02159 -3.09530 D28 0.00480 0.00012 0.00000 0.00369 0.00363 0.00842 D29 -3.12400 0.00002 0.00000 0.00781 0.00774 -3.11626 D30 2.33622 -0.00010 0.00000 0.00089 0.00011 2.33633 D31 0.22042 0.00004 0.00000 0.01423 0.01452 0.23495 D32 -1.83709 -0.00003 0.00000 -0.00139 -0.00143 -1.83852 D33 1.94340 0.00011 0.00000 0.02731 0.02774 1.97114 D34 -0.30532 -0.00028 0.00000 -0.01410 -0.01409 -0.31941 D35 -0.37154 -0.00033 0.00000 0.01713 0.01711 -0.35443 D36 1.74304 -0.00027 0.00000 0.01010 0.01003 1.75307 D37 -2.54364 -0.00004 0.00000 0.01349 0.01358 -2.53006 D38 -2.51527 -0.00022 0.00000 0.00089 0.00091 -2.51435 D39 -0.40068 -0.00017 0.00000 -0.00614 -0.00617 -0.40685 D40 1.59582 0.00006 0.00000 -0.00275 -0.00262 1.59320 D41 -0.87047 -0.00010 0.00000 0.01242 0.01269 -0.85778 D42 0.52926 0.00020 0.00000 0.00627 0.00631 0.53558 D43 -0.18834 0.00005 0.00000 0.00612 0.00611 -0.18224 D44 2.95457 -0.00026 0.00000 0.00652 0.00651 2.96108 D45 2.94576 0.00024 0.00000 0.00585 0.00582 2.95157 D46 -0.19452 -0.00007 0.00000 0.00625 0.00623 -0.18829 D47 -1.39939 0.00027 0.00000 -0.02648 -0.02651 -1.42590 D48 -1.56746 0.00046 0.00000 -0.03656 -0.03659 -1.60404 D49 -0.03272 0.00018 0.00000 0.00320 0.00318 -0.02955 D50 3.13556 0.00019 0.00000 0.00095 0.00089 3.13645 D51 1.75012 0.00007 0.00000 -0.02620 -0.02620 1.72392 D52 1.58205 0.00027 0.00000 -0.03628 -0.03628 1.54577 D53 3.11679 -0.00001 0.00000 0.00348 0.00348 3.12027 D54 0.00188 0.00000 0.00000 0.00123 0.00119 0.00307 D55 1.84699 -0.00080 0.00000 -0.00131 -0.00131 1.84568 D56 -0.02011 -0.00026 0.00000 -0.00283 -0.00281 -0.02292 D57 -3.12170 -0.00038 0.00000 -0.00296 -0.00296 -3.12465 D58 -1.29599 -0.00048 0.00000 -0.00173 -0.00174 -1.29774 D59 3.12009 0.00007 0.00000 -0.00324 -0.00324 3.11685 D60 0.01850 -0.00005 0.00000 -0.00338 -0.00339 0.01511 D61 -1.20244 0.00063 0.00000 0.01309 0.01330 -1.18914 D62 0.94672 0.00047 0.00000 0.01671 0.01683 0.96355 D63 2.95612 0.00049 0.00000 0.01551 0.01566 2.97178 D64 0.40494 0.00006 0.00000 -0.00851 -0.00842 0.39652 D65 2.55410 -0.00010 0.00000 -0.00488 -0.00489 2.54921 D66 -1.71969 -0.00008 0.00000 -0.00608 -0.00606 -1.72574 D67 -2.77409 0.00017 0.00000 -0.00836 -0.00826 -2.78236 D68 -0.62494 0.00000 0.00000 -0.00473 -0.00473 -0.62967 D69 1.38447 0.00002 0.00000 -0.00593 -0.00590 1.37857 D70 -0.57245 0.00011 0.00000 0.01740 0.01748 -0.55497 D71 1.54013 -0.00003 0.00000 0.02198 0.02214 1.56227 D72 -2.72684 -0.00008 0.00000 0.01736 0.01734 -2.70950 D73 -2.73323 0.00022 0.00000 0.01633 0.01638 -2.71685 D74 -0.62065 0.00007 0.00000 0.02091 0.02104 -0.59961 D75 1.39556 0.00002 0.00000 0.01629 0.01624 1.41180 D76 1.53358 0.00010 0.00000 0.01593 0.01600 1.54958 D77 -2.63703 -0.00004 0.00000 0.02051 0.02067 -2.61637 D78 -0.62082 -0.00009 0.00000 0.01589 0.01587 -0.60495 D79 -0.67396 -0.00037 0.00000 -0.00079 -0.00070 -0.67466 D80 1.51475 -0.00065 0.00000 0.00466 0.00472 1.51948 D81 -2.70709 -0.00037 0.00000 0.00215 0.00224 -2.70484 D82 1.50379 -0.00022 0.00000 -0.02699 -0.02720 1.47660 D83 1.69504 -0.00045 0.00000 -0.03667 -0.03724 1.65780 D84 0.41698 -0.00029 0.00000 -0.01586 -0.01583 0.40115 D85 -2.74960 -0.00030 0.00000 -0.01383 -0.01376 -2.76336 D86 -0.62099 0.00004 0.00000 -0.03133 -0.03172 -0.65272 D87 -0.42974 -0.00019 0.00000 -0.04101 -0.04176 -0.47151 D88 -1.70780 -0.00004 0.00000 -0.02020 -0.02036 -1.72816 D89 1.40880 -0.00004 0.00000 -0.01817 -0.01828 1.39051 D90 -2.63228 0.00009 0.00000 -0.02718 -0.02739 -2.65967 D91 -2.44103 -0.00014 0.00000 -0.03685 -0.03743 -2.47846 D92 2.56409 0.00001 0.00000 -0.01605 -0.01602 2.54807 D93 -0.60249 0.00001 0.00000 -0.01402 -0.01395 -0.61644 D94 -1.74210 0.00022 0.00000 0.00954 0.00914 -1.73296 D95 0.42198 0.00030 0.00000 0.01162 0.01086 0.43285 D96 2.48383 0.00020 0.00000 0.01095 0.01044 2.49426 Item Value Threshold Converged? Maximum Force 0.004902 0.000450 NO RMS Force 0.000536 0.000300 NO Maximum Displacement 0.149639 0.001800 NO RMS Displacement 0.028313 0.001200 NO Predicted change in Energy=-1.410069D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.721723 -0.076846 -0.245723 2 6 0 1.543579 0.618788 -0.292623 3 6 0 1.561546 -0.648104 -0.747880 4 1 0 4.180679 -0.414060 0.692173 5 1 0 0.793164 1.359671 -0.105682 6 1 0 0.833493 -1.358965 -1.082281 7 1 0 4.409449 0.229330 -1.044121 8 8 0 2.873462 -1.148379 -0.756608 9 8 0 2.834800 1.042268 0.054570 10 6 0 -1.267605 0.676319 1.439736 11 6 0 -1.122316 -0.763038 1.222396 12 6 0 -1.843077 -1.386727 0.279478 13 6 0 -2.844028 -0.657200 -0.570924 14 6 0 -2.582472 0.858118 -0.667723 15 6 0 -1.959959 1.430791 0.572976 16 1 0 -0.798596 1.090528 2.329628 17 1 0 -0.411963 -1.288465 1.857420 18 1 0 -1.770248 -2.457042 0.103001 19 1 0 -2.874902 -1.091454 -1.588922 20 1 0 -1.910486 1.068614 -1.528786 21 1 0 -2.087841 2.501616 0.712197 22 1 0 -3.530773 1.382767 -0.898701 23 1 0 -3.852612 -0.834502 -0.135914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287010 0.000000 3 C 2.290167 1.346327 0.000000 4 H 1.097271 2.998482 2.998064 0.000000 5 H 3.264911 1.070970 2.243655 3.906142 0.000000 6 H 3.268873 2.244836 1.071078 3.904508 2.889005 7 H 1.097338 2.988250 2.994696 1.865745 3.903313 8 O 1.459018 2.259812 1.404093 2.084948 3.322899 9 O 1.459186 1.402544 2.263285 2.082983 2.072366 10 C 5.319908 3.302595 3.813640 5.606387 2.664968 11 C 5.107930 3.363291 3.331413 5.340850 3.152578 12 C 5.740960 3.977289 3.632145 6.115720 3.826332 13 C 6.599368 4.577848 4.409135 7.141501 4.184899 14 C 6.387105 4.149973 4.409990 7.014838 3.458665 15 C 5.935044 3.699107 4.297379 6.412887 2.836428 16 H 5.331836 3.547468 4.250196 5.453276 2.921793 17 H 4.793599 3.476269 3.330523 4.818168 3.509804 18 H 5.995722 4.538579 3.885499 6.319369 4.602382 19 H 6.808015 4.912056 4.537177 7.446037 4.654323 20 H 5.888982 3.696080 3.951195 6.650810 3.069147 21 H 6.427839 4.212116 5.036922 6.913459 3.205177 22 H 7.426678 5.167209 5.484423 8.076259 4.396117 23 H 7.612927 5.590661 5.451821 8.086796 5.137951 6 7 8 9 10 6 H 0.000000 7 H 3.913004 0.000000 8 O 2.076507 2.083268 0.000000 9 O 3.326196 2.085068 2.336330 0.000000 10 C 3.862326 6.212752 5.030098 4.345381 0.000000 11 C 3.080885 6.059895 4.475621 4.503523 1.462907 12 C 3.003195 6.592240 4.834875 5.275712 2.435883 13 C 3.778640 7.322758 5.741553 5.960581 2.882036 14 C 4.093425 7.030221 5.813875 5.468314 2.490644 15 C 4.280887 6.680410 5.637542 4.838328 1.341586 16 H 4.506091 6.264789 5.293540 4.287166 1.087863 17 H 3.193426 5.828263 4.200807 4.384524 2.183337 18 H 3.064332 6.835286 4.900568 5.783942 3.443466 19 H 3.752391 7.423143 5.808586 6.313045 3.857614 20 H 3.690790 6.393816 5.328929 5.002545 3.062566 21 H 5.163180 7.103712 6.332013 5.176347 2.129274 22 H 5.157288 8.024880 6.887751 6.445556 3.330057 23 H 4.809392 8.379632 6.761942 6.948384 3.383417 11 12 13 14 15 11 C 0.000000 12 C 1.340737 0.000000 13 C 2.488270 1.502430 0.000000 14 C 2.886650 2.546218 1.540769 0.000000 15 C 2.436448 2.835174 2.539644 1.501603 0.000000 16 H 2.183224 3.380953 3.956203 3.495760 2.133159 17 H 1.088086 2.132520 3.494323 3.961726 3.382372 18 H 2.131316 1.087208 2.201502 3.499144 3.920728 19 H 3.329102 2.154708 1.107181 2.175994 3.445670 20 H 3.397817 3.050092 2.183446 1.112341 2.133313 21 H 3.442457 3.919996 3.492325 2.202254 1.087383 22 H 3.860595 3.450583 2.177274 1.108099 2.153043 23 H 3.050349 2.125026 1.112615 2.181981 3.035821 16 17 18 19 20 16 H 0.000000 17 H 2.456028 0.000000 18 H 4.299677 2.507687 0.000000 19 H 4.942380 4.240537 2.438789 0.000000 20 H 4.015487 4.389508 3.887498 2.366349 0.000000 21 H 2.503878 4.299397 5.006023 4.338751 2.665887 22 H 4.239375 4.945569 4.341311 2.651102 1.766643 23 H 4.371687 4.002191 2.650652 1.770077 3.055126 21 22 23 21 H 0.000000 22 H 2.434926 0.000000 23 H 3.868254 2.366792 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.609099 0.055234 0.053396 2 6 0 1.422887 0.585739 -0.358255 3 6 0 1.518014 -0.756269 -0.408871 4 1 0 3.996215 0.037639 1.079961 5 1 0 0.637171 1.306670 -0.457679 6 1 0 0.843044 -1.572960 -0.565844 7 1 0 4.352961 0.147178 -0.748081 8 8 0 2.840410 -1.164277 -0.171646 9 8 0 2.666308 1.162970 -0.061878 10 6 0 -1.526509 1.002498 1.068107 11 6 0 -1.319698 -0.426238 1.304831 12 6 0 -1.938040 -1.340355 0.543503 13 6 0 -2.884265 -0.952308 -0.557121 14 6 0 -2.661358 0.477600 -1.085937 15 6 0 -2.164766 1.426269 -0.033211 16 1 0 -1.148014 1.687455 1.823767 17 1 0 -0.650642 -0.699594 2.118202 18 1 0 -1.818047 -2.409107 0.702848 19 1 0 -2.814876 -1.670593 -1.396824 20 1 0 -1.924922 0.458851 -1.919371 21 1 0 -2.336416 2.481433 -0.232128 22 1 0 -3.601889 0.857381 -1.532090 23 1 0 -3.920508 -1.046922 -0.163217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1879274 0.5313208 0.4927890 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.6734791075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003316 -0.001835 0.001131 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.588383874241E-01 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 0.9984 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 0.000021585 -0.000051156 0.000022649 2 6 -0.001368806 -0.001558489 0.000903774 3 6 -0.000467213 0.001302518 0.000724573 4 1 -0.000039061 -0.000043895 -0.000056180 5 1 0.000514566 0.000059193 -0.000391741 6 1 0.001381916 0.000913533 -0.000185066 7 1 -0.000019136 -0.000018645 0.000010777 8 8 0.000166673 0.000212494 0.000177815 9 8 0.000449720 -0.000786049 -0.001474783 10 6 -0.000072896 0.000458896 0.000645980 11 6 0.000912482 -0.000597112 0.001239328 12 6 -0.001328161 -0.000857909 -0.001845773 13 6 0.000081223 -0.000177271 0.000076896 14 6 0.000231338 -0.000409615 0.000120223 15 6 -0.000609921 0.001656963 -0.000680952 16 1 -0.000049819 0.000093299 0.000143516 17 1 0.000046176 -0.000119202 0.000064311 18 1 0.000095645 -0.000099007 -0.000031828 19 1 0.000036749 -0.000069173 -0.000049199 20 1 0.000112021 -0.000104807 0.000621838 21 1 -0.000044496 0.000228608 -0.000249651 22 1 -0.000051562 -0.000203204 0.000266378 23 1 0.000000975 0.000170031 -0.000052883 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845773 RMS 0.000634176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001589109 RMS 0.000313227 Search for a saddle point. Step number 54 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00124 -0.00051 0.00073 0.00391 0.00558 Eigenvalues --- 0.00579 0.00697 0.00855 0.01000 0.01294 Eigenvalues --- 0.01428 0.01468 0.01601 0.01657 0.01865 Eigenvalues --- 0.01943 0.02223 0.02307 0.02649 0.02892 Eigenvalues --- 0.03040 0.03186 0.03930 0.04327 0.04468 Eigenvalues --- 0.04819 0.05585 0.05627 0.05685 0.05846 Eigenvalues --- 0.06495 0.07246 0.08535 0.08586 0.08886 Eigenvalues --- 0.09971 0.10166 0.10864 0.12366 0.17667 Eigenvalues --- 0.20669 0.21489 0.22562 0.23064 0.23424 Eigenvalues --- 0.23950 0.25039 0.25210 0.26230 0.26504 Eigenvalues --- 0.26661 0.27616 0.28351 0.29370 0.30225 Eigenvalues --- 0.31746 0.32276 0.32675 0.38943 0.42120 Eigenvalues --- 0.57670 0.58116 0.67346 Eigenvectors required to have negative eigenvalues: R12 R14 A50 D17 A49 1 0.66333 0.37434 0.14511 0.13832 -0.13717 A56 D87 D91 D23 D12 1 -0.12237 -0.11749 -0.11615 -0.11400 -0.11108 RFO step: Lambda0=2.719740546D-05 Lambda=-5.93935537D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.04273411 RMS(Int)= 0.00241507 Iteration 2 RMS(Cart)= 0.00283513 RMS(Int)= 0.00059755 Iteration 3 RMS(Cart)= 0.00000491 RMS(Int)= 0.00059754 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07354 -0.00005 0.00000 0.00011 0.00011 2.07365 R2 2.07367 -0.00003 0.00000 0.00004 0.00004 2.07371 R3 2.75715 -0.00069 0.00000 -0.00444 -0.00459 2.75255 R4 2.75746 -0.00037 0.00000 -0.00298 -0.00303 2.75443 R5 2.54419 -0.00142 0.00000 -0.00332 -0.00268 2.54151 R6 2.02384 -0.00009 0.00000 0.00297 0.00518 2.02902 R7 2.65042 0.00019 0.00000 0.00279 0.00291 2.65333 R8 6.99030 0.00017 0.00000 -0.06977 -0.07190 6.91840 R9 2.02404 -0.00101 0.00000 -0.00831 -0.00798 2.01607 R10 2.65335 0.00013 0.00000 0.00264 0.00261 2.65596 R11 5.36007 0.00052 0.00000 -0.04247 -0.04130 5.31878 R12 5.79985 -0.00034 0.00000 0.03902 0.03954 5.83938 R13 5.67522 0.00023 0.00000 -0.04889 -0.04837 5.62684 R14 7.09099 0.00002 0.00000 -0.22526 -0.22582 6.86517 R15 2.76449 0.00118 0.00000 0.00646 0.00637 2.77086 R16 2.53523 0.00084 0.00000 0.00114 0.00095 2.53618 R17 2.05576 0.00013 0.00000 0.00019 0.00019 2.05595 R18 2.53363 0.00159 0.00000 0.00515 0.00520 2.53882 R19 2.05618 0.00013 0.00000 0.00009 0.00009 2.05628 R20 2.83918 -0.00029 0.00000 -0.00141 -0.00097 2.83821 R21 2.05453 0.00011 0.00000 0.00010 0.00010 2.05463 R22 2.91163 0.00018 0.00000 -0.00073 -0.00127 2.91036 R23 2.09227 0.00001 0.00000 -0.00123 -0.00135 2.09091 R24 2.10254 -0.00005 0.00000 -0.00015 -0.00015 2.10239 R25 2.83762 0.00003 0.00000 0.00154 0.00151 2.83912 R26 2.10202 -0.00041 0.00000 0.00201 0.00264 2.10466 R27 2.09400 -0.00011 0.00000 -0.00034 -0.00034 2.09366 R28 2.05486 0.00020 0.00000 -0.00058 -0.00058 2.05428 A1 2.03254 0.00001 0.00000 -0.00021 -0.00021 2.03233 A2 1.89312 0.00016 0.00000 0.00063 0.00055 1.89368 A3 1.89023 0.00017 0.00000 0.00171 0.00178 1.89201 A4 1.89075 0.00001 0.00000 0.00123 0.00131 1.89206 A5 1.89302 0.00013 0.00000 -0.00020 -0.00025 1.89277 A6 1.85661 -0.00053 0.00000 -0.00355 -0.00358 1.85303 A7 2.37366 0.00045 0.00000 0.00598 0.00543 2.37908 A8 1.93429 -0.00069 0.00000 -0.00635 -0.00691 1.92738 A9 1.87374 0.00019 0.00000 -0.03490 -0.03585 1.83789 A10 1.97467 0.00026 0.00000 0.00020 0.00126 1.97593 A11 2.41546 0.00066 0.00000 0.05642 0.05693 2.47239 A12 2.37609 0.00015 0.00000 0.01645 0.01642 2.39251 A13 1.92820 0.00052 0.00000 0.00221 0.00242 1.93062 A14 1.97872 -0.00067 0.00000 -0.01853 -0.01874 1.95998 A15 2.06088 -0.00045 0.00000 -0.10347 -0.10320 1.95769 A16 0.73516 -0.00010 0.00000 -0.00097 -0.00111 0.73406 A17 2.06052 0.00030 0.00000 0.00502 0.00426 2.06478 A18 2.30044 0.00008 0.00000 0.04698 0.04750 2.34795 A19 0.61129 -0.00006 0.00000 0.02381 0.02388 0.63517 A20 1.85394 0.00006 0.00000 0.00167 0.00166 1.85560 A21 1.85153 0.00065 0.00000 0.00619 0.00653 1.85807 A22 2.10434 -0.00010 0.00000 -0.00060 -0.00099 2.10335 A23 2.04130 0.00012 0.00000 -0.00025 -0.00005 2.04125 A24 2.13751 -0.00002 0.00000 0.00087 0.00106 2.13857 A25 2.10457 -0.00018 0.00000 0.00349 0.00368 2.10825 A26 2.04120 0.00015 0.00000 -0.00129 -0.00139 2.03982 A27 2.13741 0.00002 0.00000 -0.00219 -0.00229 2.13512 A28 1.40552 -0.00020 0.00000 0.02919 0.02895 1.43447 A29 1.90988 -0.00004 0.00000 -0.06583 -0.06598 1.84390 A30 1.44627 0.00020 0.00000 0.02792 0.02876 1.47503 A31 2.12980 -0.00003 0.00000 -0.00159 -0.00136 2.12844 A32 2.13661 -0.00010 0.00000 -0.00501 -0.00579 2.13082 A33 2.01614 0.00013 0.00000 0.00670 0.00726 2.02340 A34 1.98232 -0.00002 0.00000 -0.00465 -0.00540 1.97692 A35 1.92683 -0.00008 0.00000 0.00266 0.00331 1.93014 A36 1.88100 0.00005 0.00000 0.00242 0.00243 1.88342 A37 1.90997 0.00002 0.00000 0.00098 0.00063 1.91060 A38 1.91258 0.00002 0.00000 -0.00023 0.00039 1.91297 A39 1.84596 0.00001 0.00000 -0.00093 -0.00106 1.84490 A40 1.97528 0.00073 0.00000 0.01107 0.01172 1.98700 A41 1.91484 -0.00040 0.00000 -0.00919 -0.01002 1.90482 A42 1.91077 -0.00016 0.00000 -0.00232 -0.00210 1.90868 A43 1.89334 -0.00018 0.00000 -0.00094 -0.00089 1.89245 A44 1.92457 -0.00025 0.00000 -0.00606 -0.00653 1.91804 A45 1.84008 0.00021 0.00000 0.00710 0.00748 1.84757 A46 1.09161 0.00012 0.00000 0.01980 0.02026 1.11187 A47 1.68664 -0.00032 0.00000 -0.00707 -0.00743 1.67922 A48 1.93641 0.00019 0.00000 -0.01842 -0.01872 1.91769 A49 1.20206 0.00006 0.00000 0.00098 0.00040 1.20246 A50 1.76719 -0.00017 0.00000 0.02491 0.02466 1.79185 A51 1.74110 0.00013 0.00000 -0.03012 -0.02917 1.71193 A52 2.13328 -0.00032 0.00000 -0.00733 -0.00728 2.12600 A53 2.13150 0.00021 0.00000 0.00454 0.00483 2.13634 A54 2.01817 0.00011 0.00000 0.00270 0.00234 2.02051 A55 1.44674 -0.00004 0.00000 0.01426 0.01339 1.46012 A56 1.76317 0.00034 0.00000 -0.01020 -0.01058 1.75259 D1 2.03347 -0.00001 0.00000 -0.00475 -0.00485 2.02862 D2 -2.02857 0.00011 0.00000 -0.00376 -0.00385 -2.03242 D3 0.00349 -0.00001 0.00000 -0.00522 -0.00534 -0.00185 D4 -2.04538 0.00022 0.00000 0.00878 0.00867 -2.03670 D5 2.01708 0.00002 0.00000 0.00802 0.00790 2.02498 D6 -0.01345 0.00022 0.00000 0.00852 0.00834 -0.00511 D7 -0.00019 0.00019 0.00000 0.01938 0.01979 0.01960 D8 -3.11938 -0.00013 0.00000 0.01196 0.01284 -3.10655 D9 3.10142 0.00070 0.00000 0.01343 0.01238 3.11380 D10 -0.01778 0.00038 0.00000 0.00601 0.00543 -0.01235 D11 0.25383 0.00017 0.00000 -0.03482 -0.03469 0.21915 D12 -2.86536 -0.00016 0.00000 -0.04224 -0.04164 -2.90700 D13 -0.36335 0.00027 0.00000 -0.02507 -0.02381 -0.38716 D14 2.81889 -0.00024 0.00000 -0.01892 -0.01613 2.80276 D15 0.01932 -0.00036 0.00000 -0.00906 -0.00861 0.01072 D16 3.13071 0.00003 0.00000 -0.01337 -0.01402 3.11669 D17 2.73124 0.00013 0.00000 0.02984 0.03121 2.76245 D18 1.35656 0.00016 0.00000 0.06078 0.05991 1.41647 D19 -0.79011 0.00038 0.00000 0.06925 0.06815 -0.72196 D20 -2.89712 0.00035 0.00000 0.07652 0.07577 -2.82135 D21 -1.36485 -0.00017 0.00000 0.01905 0.01792 -1.34693 D22 2.77167 0.00004 0.00000 0.02753 0.02616 2.79783 D23 0.66465 0.00001 0.00000 0.03479 0.03378 0.69843 D24 -0.62554 -0.00020 0.00000 -0.02953 -0.02876 -0.65430 D25 0.06915 -0.00008 0.00000 -0.00457 -0.00487 0.06428 D26 2.49319 0.00014 0.00000 -0.02176 -0.02153 2.47167 D27 -3.09530 0.00026 0.00000 0.00320 0.00236 -3.09293 D28 0.00842 -0.00021 0.00000 -0.00020 0.00022 0.00864 D29 -3.11626 -0.00046 0.00000 -0.00622 -0.00532 -3.12159 D30 2.33633 -0.00022 0.00000 -0.02610 -0.02542 2.31091 D31 0.23495 0.00006 0.00000 -0.00999 -0.00964 0.22531 D32 -1.83852 -0.00005 0.00000 -0.01079 -0.00985 -1.84837 D33 1.97114 -0.00009 0.00000 0.07586 0.07549 2.04663 D34 -0.31941 -0.00019 0.00000 0.01624 0.01580 -0.30361 D35 -0.35443 -0.00026 0.00000 0.06205 0.06246 -0.29197 D36 1.75307 -0.00036 0.00000 0.06841 0.06826 1.82133 D37 -2.53006 -0.00016 0.00000 0.08319 0.08275 -2.44732 D38 -2.51435 -0.00003 0.00000 -0.00685 -0.00673 -2.52109 D39 -0.40685 -0.00013 0.00000 -0.00048 -0.00093 -0.40779 D40 1.59320 0.00008 0.00000 0.01429 0.01355 1.60675 D41 -0.85778 -0.00029 0.00000 0.05083 0.05093 -0.80685 D42 0.53558 0.00012 0.00000 0.01345 0.01310 0.54868 D43 -0.18224 0.00013 0.00000 0.00125 0.00143 -0.18081 D44 2.96108 -0.00012 0.00000 -0.00059 -0.00083 2.96025 D45 2.95157 0.00027 0.00000 0.00322 0.00377 2.95535 D46 -0.18829 0.00002 0.00000 0.00138 0.00151 -0.18678 D47 -1.42590 0.00037 0.00000 -0.00656 -0.00601 -1.43191 D48 -1.60404 0.00028 0.00000 -0.03128 -0.03025 -1.63429 D49 -0.02955 0.00023 0.00000 0.00312 0.00322 -0.02632 D50 3.13645 0.00016 0.00000 0.00752 0.00808 -3.13866 D51 1.72392 0.00022 0.00000 -0.00863 -0.00848 1.71543 D52 1.54577 0.00013 0.00000 -0.03335 -0.03272 1.51305 D53 3.12027 0.00008 0.00000 0.00104 0.00075 3.12102 D54 0.00307 0.00001 0.00000 0.00545 0.00561 0.00868 D55 1.84568 -0.00041 0.00000 -0.06404 -0.06462 1.78106 D56 -0.02292 -0.00025 0.00000 -0.00396 -0.00434 -0.02726 D57 -3.12465 -0.00027 0.00000 -0.00747 -0.00794 -3.13260 D58 -1.29774 -0.00015 0.00000 -0.06210 -0.06223 -1.35997 D59 3.11685 0.00001 0.00000 -0.00202 -0.00196 3.11489 D60 0.01511 -0.00001 0.00000 -0.00552 -0.00556 0.00956 D61 -1.18914 0.00029 0.00000 0.00715 0.00772 -1.18142 D62 0.96355 0.00024 0.00000 0.00707 0.00713 0.97068 D63 2.97178 0.00024 0.00000 0.00872 0.00900 2.98078 D64 0.39652 0.00002 0.00000 0.00106 0.00122 0.39774 D65 2.54921 -0.00004 0.00000 0.00099 0.00064 2.54984 D66 -1.72574 -0.00004 0.00000 0.00264 0.00250 -1.72325 D67 -2.78236 0.00003 0.00000 0.00410 0.00435 -2.77801 D68 -0.62967 -0.00002 0.00000 0.00403 0.00376 -0.62591 D69 1.37857 -0.00002 0.00000 0.00567 0.00562 1.38419 D70 -0.55497 -0.00002 0.00000 -0.00109 -0.00111 -0.55608 D71 1.56227 -0.00004 0.00000 -0.00139 -0.00156 1.56070 D72 -2.70950 -0.00010 0.00000 0.00068 0.00065 -2.70885 D73 -2.71685 0.00009 0.00000 -0.00198 -0.00204 -2.71890 D74 -0.59961 0.00007 0.00000 -0.00228 -0.00250 -0.60211 D75 1.41180 0.00001 0.00000 -0.00021 -0.00028 1.41152 D76 1.54958 0.00006 0.00000 -0.00128 -0.00135 1.54823 D77 -2.61637 0.00004 0.00000 -0.00158 -0.00180 -2.61817 D78 -0.60495 -0.00002 0.00000 0.00049 0.00041 -0.60454 D79 -0.67466 -0.00018 0.00000 -0.03960 -0.03999 -0.71465 D80 1.51948 -0.00024 0.00000 -0.04297 -0.04411 1.47537 D81 -2.70484 -0.00020 0.00000 -0.04326 -0.04391 -2.74876 D82 1.47660 -0.00025 0.00000 0.01863 0.01893 1.49552 D83 1.65780 -0.00027 0.00000 0.01399 0.01284 1.67064 D84 0.40115 -0.00024 0.00000 -0.00204 -0.00198 0.39918 D85 -2.76336 -0.00018 0.00000 -0.00615 -0.00648 -2.76984 D86 -0.65272 -0.00009 0.00000 0.02369 0.02459 -0.62813 D87 -0.47151 -0.00012 0.00000 0.01905 0.01850 -0.45301 D88 -1.72816 -0.00009 0.00000 0.00301 0.00368 -1.72448 D89 1.39051 -0.00002 0.00000 -0.00109 -0.00083 1.38969 D90 -2.65967 -0.00011 0.00000 0.01902 0.01968 -2.63999 D91 -2.47846 -0.00014 0.00000 0.01437 0.01359 -2.46487 D92 2.54807 -0.00011 0.00000 -0.00166 -0.00123 2.54684 D93 -0.61644 -0.00004 0.00000 -0.00576 -0.00573 -0.62217 D94 -1.73296 -0.00031 0.00000 -0.03444 -0.03377 -1.76673 D95 0.43285 0.00023 0.00000 -0.02724 -0.02627 0.40658 D96 2.49426 -0.00004 0.00000 -0.03102 -0.03037 2.46390 Item Value Threshold Converged? Maximum Force 0.001589 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.219814 0.001800 NO RMS Displacement 0.044596 0.001200 NO Predicted change in Energy=-1.769719D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.701448 -0.098272 -0.284212 2 6 0 1.536536 0.654749 -0.241348 3 6 0 1.513959 -0.587375 -0.756511 4 1 0 4.170829 -0.490707 0.626727 5 1 0 0.810012 1.404093 0.010639 6 1 0 0.777582 -1.271903 -1.113374 7 1 0 4.380399 0.226851 -1.082661 8 8 0 2.813218 -1.119205 -0.823093 9 8 0 2.850767 1.026479 0.084326 10 6 0 -1.285464 0.684526 1.457716 11 6 0 -1.141760 -0.761418 1.261344 12 6 0 -1.837650 -1.398119 0.304626 13 6 0 -2.813757 -0.677795 -0.580866 14 6 0 -2.540577 0.834376 -0.683856 15 6 0 -1.949896 1.431141 0.562006 16 1 0 -0.837022 1.107440 2.354214 17 1 0 -0.451204 -1.281320 1.922307 18 1 0 -1.753521 -2.470458 0.146034 19 1 0 -2.820150 -1.121278 -1.594545 20 1 0 -1.841229 1.022284 -1.530032 21 1 0 -2.072624 2.505284 0.675551 22 1 0 -3.480053 1.360351 -0.945047 23 1 0 -3.834825 -0.845696 -0.172256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292536 0.000000 3 C 2.290719 1.344907 0.000000 4 H 1.097330 3.000854 2.996940 0.000000 5 H 3.271764 1.073709 2.247221 3.907035 0.000000 6 H 3.257900 2.246871 1.066856 3.892601 2.902656 7 H 1.097361 2.996408 2.997635 1.865695 3.915209 8 O 1.456588 2.261694 1.405472 2.083290 3.327909 9 O 1.457581 1.404083 2.258004 2.082935 2.076704 10 C 5.340073 3.294145 3.789103 5.642947 2.646287 11 C 5.126906 3.381846 3.339891 5.357203 3.172242 12 C 5.719959 3.987165 3.607852 6.085143 3.866385 13 C 6.547652 4.562455 4.332223 7.090679 4.220882 14 C 6.323957 4.104989 4.297199 6.965375 3.468912 15 C 5.915478 3.661061 4.220330 6.415681 2.814575 16 H 5.386348 3.546216 4.251602 5.533251 2.879769 17 H 4.849005 3.518647 3.394038 4.864852 3.529389 18 H 5.963981 4.554280 3.877760 6.264855 4.647815 19 H 6.730138 4.895521 4.446556 7.362436 4.704486 20 H 5.790421 3.633880 3.800871 6.563961 3.090068 21 H 6.406212 4.158271 4.947617 6.925247 3.156631 22 H 7.357869 5.114610 5.363706 8.027010 4.395442 23 H 7.574074 5.577422 5.386797 8.053254 5.164254 6 7 8 9 10 6 H 0.000000 7 H 3.902242 0.000000 8 O 2.061891 2.082138 0.000000 9 O 3.318906 2.083516 2.329974 0.000000 10 C 3.833311 6.226153 5.025409 4.371675 0.000000 11 C 3.095764 6.079907 4.484946 4.530145 1.466277 12 C 2.977598 6.574893 4.793758 5.282845 2.443754 13 C 3.678892 7.268154 5.649457 5.952635 2.889189 14 C 3.953615 6.959026 5.700789 5.449183 2.486784 15 C 4.189568 6.650404 5.577636 4.841311 1.342088 16 H 4.504707 6.309440 5.327052 4.331136 1.087963 17 H 3.274960 5.886323 4.268484 4.427993 2.185494 18 H 3.070688 6.812499 4.860062 5.782028 3.448697 19 H 3.632890 7.343526 5.685946 6.292119 3.864258 20 H 3.506432 6.288203 5.172003 4.961954 3.057711 21 H 5.058761 7.065697 6.265326 5.174571 2.132267 22 H 5.008448 7.942951 6.765230 6.422644 3.323587 23 H 4.726696 8.334813 6.685423 6.947518 3.390816 11 12 13 14 15 11 C 0.000000 12 C 1.343488 0.000000 13 C 2.489238 1.501915 0.000000 14 C 2.878724 2.540715 1.540096 0.000000 15 C 2.439154 2.843159 2.549515 1.502400 0.000000 16 H 2.186289 3.388198 3.963488 3.493785 2.134310 17 H 1.088135 2.133721 3.494535 3.953952 3.384367 18 H 2.130490 1.087263 2.205929 3.497156 3.928622 19 H 3.332056 2.156107 1.106464 2.175338 3.452955 20 H 3.385650 3.037158 2.176464 1.113738 2.134384 21 H 3.446884 3.928021 3.501408 2.204292 1.087078 22 H 3.851971 3.445043 2.174998 1.107919 2.148860 23 H 3.052034 2.126334 1.112534 2.181617 3.045667 16 17 18 19 20 16 H 0.000000 17 H 2.457961 0.000000 18 H 4.303183 2.503044 0.000000 19 H 4.949007 4.243320 2.446957 0.000000 20 H 4.012860 4.376917 3.875066 2.357394 0.000000 21 H 2.509699 4.303693 5.014003 4.343280 2.667851 22 H 4.234938 4.937010 4.341252 2.648736 1.772637 23 H 4.380024 4.003231 2.659509 1.768733 3.050792 21 22 23 21 H 0.000000 22 H 2.432708 0.000000 23 H 3.879845 2.364257 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.597952 0.006950 0.050034 2 6 0 1.420624 0.616418 -0.328799 3 6 0 1.475260 -0.725322 -0.403120 4 1 0 3.991439 -0.039354 1.073341 5 1 0 0.656212 1.367315 -0.397190 6 1 0 0.791347 -1.527077 -0.569349 7 1 0 4.338995 0.087577 -0.755295 8 8 0 2.787636 -1.179863 -0.187687 9 8 0 2.690212 1.143570 -0.042954 10 6 0 -1.544773 1.052408 1.037847 11 6 0 -1.348819 -0.368134 1.343841 12 6 0 -1.938745 -1.319477 0.600947 13 6 0 -2.846938 -0.982450 -0.546810 14 6 0 -2.602110 0.424423 -1.123580 15 6 0 -2.142388 1.427406 -0.103833 16 1 0 -1.190515 1.769239 1.775627 17 1 0 -0.709216 -0.604958 2.191697 18 1 0 -1.814582 -2.378420 0.813937 19 1 0 -2.749919 -1.733692 -1.353336 20 1 0 -1.833082 0.361057 -1.926694 21 1 0 -2.300903 2.471221 -0.362795 22 1 0 -3.526210 0.784961 -1.617075 23 1 0 -3.896728 -1.060862 -0.186912 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1650695 0.5370962 0.4990397 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.0907428739 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.013497 0.002432 0.001959 Ang= 1.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.588514773134E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9984 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 -0.000039604 0.000123936 -0.000120953 2 6 -0.000395036 -0.000696456 0.001606080 3 6 0.001098149 -0.000149356 0.000122875 4 1 0.000029369 0.000042888 0.000035280 5 1 0.001747752 -0.000899544 -0.001075968 6 1 -0.001365700 0.000224576 -0.000466053 7 1 0.000080294 0.000046603 0.000003817 8 8 -0.000123338 -0.000220213 -0.000170103 9 8 -0.000307313 0.001543817 -0.000254074 10 6 -0.000343701 -0.001392210 0.000004891 11 6 -0.000913956 0.000169926 -0.000510921 12 6 0.000896618 0.000959824 0.001032101 13 6 0.000380175 -0.000168918 0.001546564 14 6 0.000272060 0.000896455 -0.001073673 15 6 0.000078416 -0.000770176 -0.000735747 16 1 -0.000167513 -0.000124374 -0.000008331 17 1 -0.000054638 0.000057472 -0.000063739 18 1 -0.000384606 0.000065967 -0.000255722 19 1 0.000151361 -0.000262496 -0.000266454 20 1 -0.000415344 0.000612348 0.001006021 21 1 -0.000185710 -0.000007489 -0.000120833 22 1 -0.000064863 -0.000075277 -0.000313441 23 1 0.000027127 0.000022696 0.000078382 ------------------------------------------------------------------- Cartesian Forces: Max 0.001747752 RMS 0.000638886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001419609 RMS 0.000293522 Search for a saddle point. Step number 55 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00163 -0.00118 0.00086 0.00417 0.00568 Eigenvalues --- 0.00583 0.00698 0.00855 0.01010 0.01287 Eigenvalues --- 0.01432 0.01474 0.01602 0.01656 0.01855 Eigenvalues --- 0.01929 0.02218 0.02303 0.02646 0.02884 Eigenvalues --- 0.03066 0.03174 0.03922 0.04290 0.04468 Eigenvalues --- 0.04796 0.05584 0.05651 0.05697 0.05873 Eigenvalues --- 0.06557 0.07243 0.08529 0.08656 0.08887 Eigenvalues --- 0.09992 0.10179 0.10891 0.12299 0.17681 Eigenvalues --- 0.20681 0.21453 0.22560 0.23099 0.23423 Eigenvalues --- 0.23953 0.25039 0.25209 0.26232 0.26508 Eigenvalues --- 0.26656 0.27620 0.28353 0.29357 0.30281 Eigenvalues --- 0.31781 0.32285 0.32698 0.38984 0.42119 Eigenvalues --- 0.57695 0.58153 0.67381 Eigenvectors required to have negative eigenvalues: R14 D37 D36 A18 D35 1 0.58128 -0.22475 -0.20454 -0.19136 -0.19053 A15 A29 D20 D58 D55 1 0.17462 0.17358 -0.16598 0.16585 0.16473 RFO step: Lambda0=8.242422927D-05 Lambda=-1.18147801D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.438 Iteration 1 RMS(Cart)= 0.02772781 RMS(Int)= 0.00117479 Iteration 2 RMS(Cart)= 0.00110844 RMS(Int)= 0.00022823 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00022822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07365 0.00003 0.00000 -0.00010 -0.00010 2.07355 R2 2.07371 0.00006 0.00000 -0.00009 -0.00009 2.07362 R3 2.75255 0.00048 0.00000 -0.00236 -0.00255 2.75000 R4 2.75443 0.00018 0.00000 -0.00188 -0.00197 2.75246 R5 2.54151 -0.00005 0.00000 0.00966 0.00984 2.55135 R6 2.02902 -0.00125 0.00000 -0.00525 -0.00534 2.02368 R7 2.65333 -0.00016 0.00000 0.00254 0.00268 2.65602 R8 6.91840 -0.00008 0.00000 0.05551 0.05558 6.97399 R9 2.01607 0.00088 0.00000 0.00422 0.00406 2.02013 R10 2.65596 -0.00003 0.00000 -0.00219 -0.00221 2.65375 R11 5.31878 0.00073 0.00000 0.05730 0.05772 5.37649 R12 5.83938 0.00009 0.00000 0.21757 0.21731 6.05669 R13 5.62684 0.00033 0.00000 0.04287 0.04287 5.66972 R14 6.86517 -0.00041 0.00000 0.14797 0.14774 7.01290 R15 2.77086 -0.00104 0.00000 -0.00126 -0.00129 2.76958 R16 2.53618 0.00016 0.00000 -0.00103 -0.00113 2.53505 R17 2.05595 -0.00012 0.00000 0.00002 0.00002 2.05598 R18 2.53882 -0.00142 0.00000 -0.00084 -0.00076 2.53807 R19 2.05628 -0.00010 0.00000 -0.00015 -0.00015 2.05613 R20 2.83821 -0.00039 0.00000 -0.00210 -0.00202 2.83619 R21 2.05463 -0.00006 0.00000 0.00008 0.00008 2.05471 R22 2.91036 -0.00002 0.00000 -0.00410 -0.00408 2.90628 R23 2.09091 0.00031 0.00000 0.00192 0.00199 2.09290 R24 2.10239 0.00000 0.00000 0.00012 0.00012 2.10250 R25 2.83912 -0.00088 0.00000 -0.00288 -0.00276 2.83637 R26 2.10466 -0.00078 0.00000 -0.00205 -0.00193 2.10273 R27 2.09366 0.00009 0.00000 0.00087 0.00087 2.09454 R28 2.05428 0.00000 0.00000 0.00067 0.00067 2.05495 A1 2.03233 -0.00003 0.00000 0.00025 0.00025 2.03258 A2 1.89368 -0.00001 0.00000 0.00046 0.00046 1.89414 A3 1.89201 -0.00009 0.00000 0.00186 0.00193 1.89393 A4 1.89206 0.00001 0.00000 -0.00078 -0.00072 1.89134 A5 1.89277 -0.00007 0.00000 -0.00103 -0.00104 1.89173 A6 1.85303 0.00022 0.00000 -0.00089 -0.00101 1.85202 A7 2.37908 -0.00009 0.00000 0.00597 0.00575 2.38483 A8 1.92738 0.00053 0.00000 -0.01133 -0.01188 1.91550 A9 1.83789 0.00000 0.00000 0.00284 0.00263 1.84051 A10 1.97593 -0.00043 0.00000 0.00642 0.00683 1.98276 A11 2.47239 -0.00047 0.00000 0.02407 0.02342 2.49581 A12 2.39251 -0.00049 0.00000 -0.01070 -0.01075 2.38175 A13 1.93062 -0.00012 0.00000 0.00553 0.00580 1.93642 A14 1.95998 0.00061 0.00000 0.00517 0.00494 1.96492 A15 1.95769 0.00062 0.00000 0.00842 0.00844 1.96613 A16 0.73406 -0.00030 0.00000 -0.02339 -0.02334 0.71071 A17 2.06478 0.00009 0.00000 0.01160 0.01150 2.07627 A18 2.34795 0.00025 0.00000 0.00458 0.00451 2.35246 A19 0.63517 0.00003 0.00000 -0.01569 -0.01561 0.61956 A20 1.85560 -0.00019 0.00000 -0.00039 -0.00044 1.85516 A21 1.85807 -0.00043 0.00000 0.00725 0.00759 1.86566 A22 2.10335 0.00010 0.00000 -0.00111 -0.00140 2.10195 A23 2.04125 -0.00011 0.00000 0.00056 0.00070 2.04195 A24 2.13857 0.00001 0.00000 0.00053 0.00068 2.13925 A25 2.10825 -0.00009 0.00000 -0.00248 -0.00258 2.10567 A26 2.03982 0.00003 0.00000 0.00074 0.00079 2.04060 A27 2.13512 0.00005 0.00000 0.00174 0.00180 2.13691 A28 1.43447 0.00018 0.00000 -0.03170 -0.03169 1.40279 A29 1.84390 -0.00016 0.00000 0.03347 0.03351 1.87741 A30 1.47503 0.00016 0.00000 0.00444 0.00463 1.47967 A31 2.12844 0.00011 0.00000 0.00110 0.00136 2.12980 A32 2.13082 0.00019 0.00000 0.00649 0.00638 2.13720 A33 2.02340 -0.00031 0.00000 -0.00766 -0.00782 2.01559 A34 1.97692 0.00027 0.00000 0.00509 0.00500 1.98192 A35 1.93014 0.00004 0.00000 -0.00143 -0.00131 1.92884 A36 1.88342 -0.00009 0.00000 -0.00055 -0.00054 1.88288 A37 1.91060 -0.00029 0.00000 -0.00222 -0.00224 1.90836 A38 1.91297 0.00004 0.00000 -0.00079 -0.00077 1.91220 A39 1.84490 0.00002 0.00000 -0.00044 -0.00049 1.84441 A40 1.98700 -0.00071 0.00000 -0.00431 -0.00462 1.98238 A41 1.90482 0.00048 0.00000 0.00820 0.00868 1.91350 A42 1.90868 0.00014 0.00000 -0.00251 -0.00258 1.90609 A43 1.89245 -0.00001 0.00000 -0.00048 -0.00063 1.89182 A44 1.91804 0.00030 0.00000 0.00260 0.00292 1.92096 A45 1.84757 -0.00015 0.00000 -0.00338 -0.00361 1.84396 A46 1.11187 0.00024 0.00000 -0.03522 -0.03529 1.07658 A47 1.67922 0.00023 0.00000 0.03695 0.03700 1.71621 A48 1.91769 -0.00015 0.00000 0.00351 0.00358 1.92127 A49 1.20246 0.00023 0.00000 -0.04276 -0.04270 1.15976 A50 1.79185 0.00005 0.00000 0.04240 0.04231 1.83416 A51 1.71193 0.00002 0.00000 0.00686 0.00695 1.71888 A52 2.12600 0.00023 0.00000 0.00585 0.00637 2.13237 A53 2.13634 0.00014 0.00000 0.00001 -0.00002 2.13631 A54 2.02051 -0.00037 0.00000 -0.00575 -0.00625 2.01426 A55 1.46012 0.00002 0.00000 -0.01435 -0.01448 1.44565 A56 1.75259 0.00028 0.00000 -0.03252 -0.03258 1.72001 D1 2.02862 0.00000 0.00000 -0.00057 -0.00064 2.02798 D2 -2.03242 -0.00004 0.00000 -0.00046 -0.00050 -2.03292 D3 -0.00185 0.00000 0.00000 -0.00249 -0.00258 -0.00443 D4 -2.03670 -0.00007 0.00000 0.00845 0.00842 -2.02828 D5 2.02498 0.00008 0.00000 0.00757 0.00751 2.03250 D6 -0.00511 -0.00001 0.00000 0.00944 0.00938 0.00427 D7 0.01960 -0.00017 0.00000 -0.01973 -0.01960 0.00000 D8 -3.10655 -0.00013 0.00000 -0.01939 -0.01911 -3.12566 D9 3.11380 -0.00007 0.00000 0.01206 0.01152 3.12532 D10 -0.01235 -0.00003 0.00000 0.01240 0.01202 -0.00033 D11 0.21915 -0.00010 0.00000 -0.03351 -0.03323 0.18592 D12 -2.90700 -0.00006 0.00000 -0.03317 -0.03273 -2.93974 D13 -0.38716 0.00010 0.00000 0.00235 0.00260 -0.38456 D14 2.80276 -0.00002 0.00000 -0.02974 -0.02901 2.77374 D15 0.01072 0.00003 0.00000 -0.01356 -0.01325 -0.00253 D16 3.11669 0.00010 0.00000 0.01045 0.01018 3.12687 D17 2.76245 0.00032 0.00000 0.04854 0.04918 2.81163 D18 1.41647 -0.00026 0.00000 0.01858 0.01865 1.43512 D19 -0.72196 -0.00036 0.00000 0.02451 0.02480 -0.69715 D20 -2.82135 -0.00001 0.00000 0.01192 0.01210 -2.80925 D21 -1.34693 -0.00063 0.00000 -0.03948 -0.04008 -1.38701 D22 2.79783 -0.00072 0.00000 -0.03355 -0.03393 2.76389 D23 0.69843 -0.00037 0.00000 -0.04614 -0.04664 0.65180 D24 -0.65430 -0.00006 0.00000 0.03268 0.03260 -0.62170 D25 0.06428 -0.00002 0.00000 0.01895 0.01885 0.08313 D26 2.47167 -0.00010 0.00000 0.03234 0.03210 2.50377 D27 -3.09293 -0.00006 0.00000 0.01861 0.01835 -3.07459 D28 0.00864 0.00001 0.00000 -0.00583 -0.00559 0.00305 D29 -3.12159 0.00005 0.00000 -0.00543 -0.00507 -3.12665 D30 2.31091 0.00021 0.00000 0.00693 0.00648 2.31739 D31 0.22531 -0.00003 0.00000 0.01577 0.01592 0.24123 D32 -1.84837 0.00033 0.00000 0.00748 0.00725 -1.84112 D33 2.04663 -0.00016 0.00000 -0.00860 -0.00843 2.03820 D34 -0.30361 0.00002 0.00000 -0.01668 -0.01647 -0.32007 D35 -0.29197 0.00009 0.00000 0.00105 0.00116 -0.29081 D36 1.82133 0.00025 0.00000 -0.00526 -0.00554 1.81579 D37 -2.44732 -0.00004 0.00000 -0.01115 -0.01113 -2.45845 D38 -2.52109 -0.00022 0.00000 0.00244 0.00262 -2.51847 D39 -0.40779 -0.00006 0.00000 -0.00387 -0.00408 -0.41187 D40 1.60675 -0.00035 0.00000 -0.00976 -0.00968 1.59708 D41 -0.80685 0.00012 0.00000 0.00277 0.00281 -0.80403 D42 0.54868 -0.00006 0.00000 -0.00029 -0.00033 0.54834 D43 -0.18081 -0.00017 0.00000 0.00160 0.00165 -0.17916 D44 2.96025 -0.00010 0.00000 0.00310 0.00316 2.96342 D45 2.95535 -0.00021 0.00000 -0.00193 -0.00191 2.95343 D46 -0.18678 -0.00015 0.00000 -0.00042 -0.00040 -0.18718 D47 -1.43191 -0.00023 0.00000 -0.01961 -0.01956 -1.45147 D48 -1.63429 0.00000 0.00000 -0.02348 -0.02354 -1.65783 D49 -0.02632 0.00011 0.00000 0.00069 0.00062 -0.02570 D50 -3.13866 -0.00012 0.00000 -0.00382 -0.00386 3.14067 D51 1.71543 -0.00019 0.00000 -0.01588 -0.01579 1.69964 D52 1.51305 0.00004 0.00000 -0.01975 -0.01977 1.49328 D53 3.12102 0.00016 0.00000 0.00442 0.00439 3.12541 D54 0.00868 -0.00008 0.00000 -0.00009 -0.00009 0.00859 D55 1.78106 -0.00012 0.00000 0.02208 0.02222 1.80328 D56 -0.02726 -0.00004 0.00000 0.00191 0.00189 -0.02537 D57 -3.13260 0.00014 0.00000 0.00453 0.00451 -3.12809 D58 -1.35997 -0.00018 0.00000 0.02049 0.02062 -1.33935 D59 3.11489 -0.00011 0.00000 0.00032 0.00029 3.11519 D60 0.00956 0.00007 0.00000 0.00294 0.00291 0.01246 D61 -1.18142 0.00015 0.00000 0.01165 0.01168 -1.16973 D62 0.97068 0.00000 0.00000 0.01136 0.01141 0.98209 D63 2.98078 -0.00002 0.00000 0.00976 0.00982 2.99060 D64 0.39774 0.00030 0.00000 -0.00552 -0.00552 0.39222 D65 2.54984 0.00015 0.00000 -0.00581 -0.00580 2.54404 D66 -1.72325 0.00014 0.00000 -0.00741 -0.00739 -1.73063 D67 -2.77801 0.00013 0.00000 -0.00773 -0.00770 -2.78571 D68 -0.62591 -0.00002 0.00000 -0.00802 -0.00797 -0.63388 D69 1.38419 -0.00003 0.00000 -0.00962 -0.00956 1.37463 D70 -0.55608 -0.00006 0.00000 0.00895 0.00907 -0.54701 D71 1.56070 -0.00021 0.00000 0.01140 0.01144 1.57215 D72 -2.70885 -0.00005 0.00000 0.01053 0.01050 -2.69836 D73 -2.71890 -0.00009 0.00000 0.00886 0.00889 -2.71000 D74 -0.60211 -0.00024 0.00000 0.01131 0.01127 -0.59085 D75 1.41152 -0.00008 0.00000 0.01044 0.01032 1.42184 D76 1.54823 0.00003 0.00000 0.01108 0.01117 1.55941 D77 -2.61817 -0.00012 0.00000 0.01353 0.01354 -2.60462 D78 -0.60454 0.00004 0.00000 0.01266 0.01260 -0.59194 D79 -0.71465 -0.00014 0.00000 0.01210 0.01223 -0.70242 D80 1.47537 0.00003 0.00000 0.01600 0.01610 1.49147 D81 -2.74876 -0.00006 0.00000 0.01371 0.01380 -2.73496 D82 1.49552 0.00027 0.00000 -0.02608 -0.02623 1.46929 D83 1.67064 0.00018 0.00000 -0.03212 -0.03222 1.63843 D84 0.39918 -0.00012 0.00000 -0.00661 -0.00657 0.39260 D85 -2.76984 0.00010 0.00000 -0.00231 -0.00230 -2.77215 D86 -0.62813 0.00014 0.00000 -0.03336 -0.03380 -0.66193 D87 -0.45301 0.00005 0.00000 -0.03941 -0.03978 -0.49279 D88 -1.72448 -0.00025 0.00000 -0.01390 -0.01414 -1.73862 D89 1.38969 -0.00003 0.00000 -0.00959 -0.00987 1.37982 D90 -2.63999 0.00017 0.00000 -0.03047 -0.03071 -2.67070 D91 -2.46487 0.00008 0.00000 -0.03651 -0.03670 -2.50157 D92 2.54684 -0.00023 0.00000 -0.01101 -0.01105 2.53579 D93 -0.62217 0.00000 0.00000 -0.00670 -0.00678 -0.62896 D94 -1.76673 0.00060 0.00000 0.01715 0.01646 -1.75027 D95 0.40658 0.00002 0.00000 0.01678 0.01591 0.42249 D96 2.46390 0.00029 0.00000 0.01779 0.01710 2.48099 Item Value Threshold Converged? Maximum Force 0.001420 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.136405 0.001800 NO RMS Displacement 0.028474 0.001200 NO Predicted change in Energy=-1.292229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.736861 -0.099599 -0.281172 2 6 0 1.562380 0.643042 -0.198038 3 6 0 1.549230 -0.596820 -0.732246 4 1 0 4.218785 -0.496762 0.621063 5 1 0 0.837200 1.388303 0.057886 6 1 0 0.807826 -1.278221 -1.091110 7 1 0 4.404571 0.236123 -1.084635 8 8 0 2.849535 -1.120071 -0.818763 9 8 0 2.883450 1.016329 0.103407 10 6 0 -1.279137 0.690836 1.428629 11 6 0 -1.136192 -0.754685 1.233673 12 6 0 -1.851674 -1.392685 0.292969 13 6 0 -2.844906 -0.675771 -0.574249 14 6 0 -2.585251 0.835996 -0.685573 15 6 0 -1.965553 1.431047 0.545163 16 1 0 -0.814884 1.117897 2.315070 17 1 0 -0.432057 -1.271934 1.882143 18 1 0 -1.777957 -2.465390 0.131406 19 1 0 -2.866341 -1.119933 -1.588572 20 1 0 -1.913411 1.037373 -1.549414 21 1 0 -2.092297 2.505083 0.658716 22 1 0 -3.537076 1.353233 -0.920099 23 1 0 -3.858084 -0.849361 -0.148566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.299304 0.000000 3 C 2.288324 1.350115 0.000000 4 H 1.097277 3.004425 2.994659 0.000000 5 H 3.276712 1.070885 2.252112 3.912256 0.000000 6 H 3.259509 2.249040 1.069004 3.895748 2.903688 7 H 1.097314 3.004944 2.995154 1.865756 3.919057 8 O 1.455237 2.269501 1.404304 2.082416 3.333158 9 O 1.456539 1.405503 2.254043 2.083394 2.080283 10 C 5.358026 3.274530 3.785116 5.682402 2.616158 11 C 5.144953 3.359424 3.331854 5.396072 3.141521 12 C 5.764845 4.005126 3.640139 6.144981 3.875462 13 C 6.613436 4.615731 4.397685 7.166348 4.268244 14 C 6.403747 4.180641 4.375965 7.055384 3.545553 15 C 5.961815 3.690475 4.254141 6.478290 2.845117 16 H 5.379698 3.491787 4.220832 5.551090 2.810228 17 H 4.840886 3.460067 3.349075 4.880732 3.466380 18 H 6.015015 4.574793 3.912496 6.330574 4.657833 19 H 6.808279 4.965404 4.528157 7.447807 4.766371 20 H 5.901417 3.750045 3.915129 6.683440 3.205063 21 H 6.453436 4.190212 4.981696 6.988722 3.192201 22 H 7.445073 5.199057 5.450551 8.121025 4.482408 23 H 7.633015 5.622379 5.444585 8.121112 5.205330 6 7 8 9 10 6 H 0.000000 7 H 3.902545 0.000000 8 O 2.065856 2.080405 0.000000 9 O 3.316632 2.081820 2.327176 0.000000 10 C 3.818597 6.231196 5.037469 4.380559 0.000000 11 C 3.075371 6.087389 4.498002 4.535583 1.465596 12 C 3.000286 6.609947 4.838557 5.316078 2.441020 13 C 3.737987 7.324409 5.716980 6.011364 2.886307 14 C 4.018375 7.026856 5.777615 5.528264 2.489348 15 C 4.208224 6.683006 5.617257 4.886714 1.341489 16 H 4.469522 6.291123 5.315766 4.310388 1.087976 17 H 3.221425 5.871029 4.252858 4.403707 2.185334 18 H 3.096803 6.855697 4.911862 5.818236 3.448676 19 H 3.711068 7.413434 5.767482 6.362901 3.860259 20 H 3.602381 6.385524 5.279590 5.073671 3.064495 21 H 5.077990 7.099066 6.304473 5.223295 2.132015 22 H 5.082516 8.021519 6.849548 6.510317 3.324693 23 H 4.779438 8.386058 6.746451 6.999469 3.392744 11 12 13 14 15 11 C 0.000000 12 C 1.343087 0.000000 13 C 2.488878 1.500848 0.000000 14 C 2.883321 2.542183 1.537938 0.000000 15 C 2.437070 2.837258 2.542642 1.500940 0.000000 16 H 2.186144 3.386274 3.960607 3.495358 2.134169 17 H 1.088056 2.134330 3.494440 3.958885 3.383080 18 H 2.133861 1.087305 2.199788 3.495472 3.922832 19 H 3.330448 2.155026 1.107515 2.172573 3.445539 20 H 3.400164 3.050142 2.180251 1.112718 2.131888 21 H 3.445403 3.922278 3.493487 2.199083 1.087433 22 H 3.853089 3.442699 2.171536 1.108381 2.150054 23 H 3.054217 2.125049 1.112595 2.179199 3.043549 16 17 18 19 20 16 H 0.000000 17 H 2.458714 0.000000 18 H 4.305327 2.510152 0.000000 19 H 4.945177 4.242016 2.439910 0.000000 20 H 4.018393 4.393505 3.887526 2.358724 0.000000 21 H 2.509896 4.303373 5.008239 4.334764 2.657443 22 H 4.234624 4.938137 4.333826 2.648261 1.769772 23 H 4.381858 4.004997 2.648936 1.769288 3.050229 21 22 23 21 H 0.000000 22 H 2.430391 0.000000 23 H 3.875823 2.355786 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.627327 0.005981 0.027611 2 6 0 1.435087 0.620793 -0.293149 3 6 0 1.499137 -0.724369 -0.389308 4 1 0 4.041566 -0.049876 1.042157 5 1 0 0.671860 1.369906 -0.348904 6 1 0 0.808526 -1.523170 -0.555878 7 1 0 4.351501 0.095931 -0.791889 8 8 0 2.815214 -1.178738 -0.206117 9 8 0 2.715923 1.140236 -0.038043 10 6 0 -1.533770 1.047791 1.020666 11 6 0 -1.337520 -0.372849 1.322727 12 6 0 -1.954364 -1.318892 0.595825 13 6 0 -2.889149 -0.976430 -0.527314 14 6 0 -2.660253 0.427941 -1.110924 15 6 0 -2.162167 1.422943 -0.103599 16 1 0 -1.157137 1.763937 1.747972 17 1 0 -0.677427 -0.613162 2.153625 18 1 0 -1.839540 -2.380322 0.801775 19 1 0 -2.813462 -1.727304 -1.337899 20 1 0 -1.923396 0.371615 -1.942796 21 1 0 -2.325796 2.467223 -0.358970 22 1 0 -3.601980 0.790198 -1.569650 23 1 0 -3.929782 -1.054414 -0.141476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1939617 0.5282739 0.4904334 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.5003551490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001470 -0.001980 0.000190 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.587912919420E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9984 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 -0.000327536 0.000500760 -0.000251706 2 6 0.003833687 -0.008107352 -0.003018873 3 6 -0.001603578 0.004276779 0.002156542 4 1 0.000020799 0.000098571 0.000133414 5 1 0.001333927 -0.000526581 -0.000408063 6 1 -0.000226732 0.000563566 0.000026793 7 1 0.000273660 0.000174464 0.000012764 8 8 -0.001494202 -0.000328894 -0.000331289 9 8 -0.000976058 0.003399097 0.001270204 10 6 -0.000233111 -0.001447267 0.000385845 11 6 -0.000694045 -0.000320399 -0.000354232 12 6 0.000746651 0.000226169 0.000760506 13 6 -0.000343485 -0.001030217 -0.000019669 14 6 -0.000053357 0.001211534 -0.000804392 15 6 -0.000471068 0.001336528 -0.000413029 16 1 -0.000107476 -0.000087709 -0.000052324 17 1 -0.000078053 -0.000020270 -0.000079694 18 1 0.000238755 -0.000019005 0.000210646 19 1 0.000102280 -0.000330249 0.000025988 20 1 -0.000041047 0.000112440 0.000579514 21 1 0.000127948 0.000159880 0.000169216 22 1 0.000036828 0.000204573 -0.000105775 23 1 -0.000064789 -0.000046419 0.000107614 ------------------------------------------------------------------- Cartesian Forces: Max 0.008107352 RMS 0.001450596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004915374 RMS 0.000594482 Search for a saddle point. Step number 56 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00428 -0.00061 0.00090 0.00409 0.00571 Eigenvalues --- 0.00581 0.00695 0.00856 0.01007 0.01301 Eigenvalues --- 0.01432 0.01468 0.01613 0.01653 0.01852 Eigenvalues --- 0.02076 0.02234 0.02313 0.02644 0.02888 Eigenvalues --- 0.03049 0.03165 0.03909 0.04285 0.04437 Eigenvalues --- 0.04757 0.05577 0.05646 0.05688 0.05853 Eigenvalues --- 0.06475 0.07248 0.08525 0.08637 0.08885 Eigenvalues --- 0.09964 0.10171 0.10878 0.12380 0.17638 Eigenvalues --- 0.20639 0.21494 0.22535 0.23048 0.23423 Eigenvalues --- 0.23948 0.25047 0.25219 0.26227 0.26506 Eigenvalues --- 0.26649 0.27613 0.28358 0.29307 0.30255 Eigenvalues --- 0.31733 0.32271 0.32661 0.38973 0.42118 Eigenvalues --- 0.57675 0.58118 0.67321 Eigenvectors required to have negative eigenvalues: R12 R14 D19 D37 A18 1 -0.59421 0.23120 -0.18512 -0.18394 -0.17340 D11 D20 A15 D35 D36 1 0.16641 -0.15914 0.15655 -0.15486 -0.15377 RFO step: Lambda0=1.888973388D-04 Lambda=-6.14500487D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.449 Iteration 1 RMS(Cart)= 0.02950029 RMS(Int)= 0.00048885 Iteration 2 RMS(Cart)= 0.00046290 RMS(Int)= 0.00018982 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00018982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07355 0.00008 0.00000 -0.00003 -0.00003 2.07353 R2 2.07362 0.00021 0.00000 -0.00003 -0.00003 2.07359 R3 2.75000 0.00103 0.00000 0.00272 0.00266 2.75266 R4 2.75246 -0.00038 0.00000 0.00157 0.00155 2.75401 R5 2.55135 -0.00492 0.00000 0.00013 0.00014 2.55149 R6 2.02368 -0.00067 0.00000 -0.00362 -0.00358 2.02010 R7 2.65602 -0.00050 0.00000 -0.00150 -0.00146 2.65456 R8 6.97399 0.00071 0.00000 -0.04823 -0.04845 6.92554 R9 2.02013 -0.00006 0.00000 0.00428 0.00424 2.02436 R10 2.65375 -0.00087 0.00000 -0.00110 -0.00111 2.65264 R11 5.37649 0.00069 0.00000 -0.02901 -0.02848 5.34801 R12 6.05669 -0.00011 0.00000 -0.20394 -0.20424 5.85245 R13 5.66972 -0.00025 0.00000 -0.04384 -0.04369 5.62603 R14 7.01290 -0.00018 0.00000 -0.17333 -0.17351 6.83939 R15 2.76958 -0.00054 0.00000 -0.00260 -0.00257 2.76701 R16 2.53505 0.00064 0.00000 0.00064 0.00059 2.53564 R17 2.05598 -0.00012 0.00000 -0.00016 -0.00016 2.05582 R18 2.53807 -0.00115 0.00000 -0.00287 -0.00280 2.53527 R19 2.05613 -0.00009 0.00000 -0.00015 -0.00015 2.05598 R20 2.83619 0.00031 0.00000 0.00061 0.00081 2.83700 R21 2.05471 0.00000 0.00000 -0.00014 -0.00014 2.05457 R22 2.90628 0.00132 0.00000 0.00045 0.00044 2.90672 R23 2.09290 0.00008 0.00000 0.00039 0.00035 2.09325 R24 2.10250 0.00011 0.00000 0.00009 0.00009 2.10259 R25 2.83637 0.00022 0.00000 -0.00168 -0.00160 2.83477 R26 2.10273 -0.00032 0.00000 -0.00299 -0.00294 2.09979 R27 2.09454 0.00009 0.00000 -0.00020 -0.00020 2.09434 R28 2.05495 0.00016 0.00000 -0.00012 -0.00012 2.05484 A1 2.03258 -0.00008 0.00000 0.00011 0.00011 2.03269 A2 1.89414 0.00004 0.00000 -0.00040 -0.00041 1.89373 A3 1.89393 -0.00011 0.00000 -0.00094 -0.00093 1.89301 A4 1.89134 0.00035 0.00000 -0.00063 -0.00060 1.89074 A5 1.89173 -0.00004 0.00000 0.00014 0.00014 1.89187 A6 1.85202 -0.00018 0.00000 0.00193 0.00190 1.85392 A7 2.38483 -0.00081 0.00000 -0.00135 -0.00160 2.38323 A8 1.91550 0.00281 0.00000 0.00484 0.00469 1.92019 A9 1.84051 -0.00044 0.00000 -0.00488 -0.00497 1.83555 A10 1.98276 -0.00200 0.00000 -0.00342 -0.00303 1.97973 A11 2.49581 -0.00239 0.00000 -0.00825 -0.00858 2.48723 A12 2.38175 0.00096 0.00000 -0.00738 -0.00746 2.37429 A13 1.93642 -0.00056 0.00000 -0.00188 -0.00179 1.93464 A14 1.96492 -0.00040 0.00000 0.00919 0.00916 1.97408 A15 1.96613 0.00058 0.00000 -0.01055 -0.01067 1.95546 A16 0.71071 -0.00003 0.00000 0.01914 0.01891 0.72962 A17 2.07627 0.00015 0.00000 0.00088 0.00062 2.07690 A18 2.35246 0.00023 0.00000 0.01937 0.01948 2.37194 A19 0.61956 0.00012 0.00000 0.01790 0.01791 0.63746 A20 1.85516 -0.00016 0.00000 -0.00072 -0.00074 1.85442 A21 1.86566 -0.00191 0.00000 -0.00415 -0.00405 1.86161 A22 2.10195 0.00010 0.00000 0.00200 0.00173 2.10368 A23 2.04195 -0.00008 0.00000 -0.00086 -0.00072 2.04122 A24 2.13925 -0.00002 0.00000 -0.00115 -0.00101 2.13824 A25 2.10567 0.00029 0.00000 -0.00187 -0.00205 2.10362 A26 2.04060 -0.00007 0.00000 0.00096 0.00105 2.04165 A27 2.13691 -0.00022 0.00000 0.00091 0.00100 2.13791 A28 1.40279 -0.00019 0.00000 0.03355 0.03361 1.43640 A29 1.87741 -0.00028 0.00000 -0.04456 -0.04446 1.83295 A30 1.47967 0.00036 0.00000 0.00992 0.00986 1.48953 A31 2.12980 0.00032 0.00000 -0.00127 -0.00103 2.12877 A32 2.13720 -0.00035 0.00000 0.00191 0.00161 2.13881 A33 2.01559 0.00003 0.00000 -0.00071 -0.00066 2.01493 A34 1.98192 -0.00032 0.00000 -0.00048 -0.00056 1.98136 A35 1.92884 0.00017 0.00000 -0.00070 -0.00057 1.92826 A36 1.88288 -0.00011 0.00000 -0.00069 -0.00072 1.88216 A37 1.90836 -0.00005 0.00000 0.00168 0.00160 1.90996 A38 1.91220 0.00037 0.00000 -0.00011 -0.00003 1.91217 A39 1.84441 -0.00004 0.00000 0.00032 0.00031 1.84472 A40 1.98238 -0.00023 0.00000 -0.00511 -0.00550 1.97688 A41 1.91350 0.00003 0.00000 0.00288 0.00322 1.91672 A42 1.90609 0.00026 0.00000 0.00163 0.00168 1.90777 A43 1.89182 -0.00003 0.00000 -0.00098 -0.00100 1.89082 A44 1.92096 0.00006 0.00000 0.00309 0.00340 1.92436 A45 1.84396 -0.00007 0.00000 -0.00124 -0.00151 1.84244 A46 1.07658 0.00027 0.00000 0.03535 0.03535 1.11193 A47 1.71621 -0.00005 0.00000 -0.03639 -0.03648 1.67974 A48 1.92127 -0.00013 0.00000 0.00159 0.00166 1.92293 A49 1.15976 0.00027 0.00000 0.04408 0.04413 1.20389 A50 1.83416 -0.00023 0.00000 -0.04237 -0.04255 1.79161 A51 1.71888 0.00006 0.00000 -0.00341 -0.00334 1.71554 A52 2.13237 -0.00014 0.00000 -0.00169 -0.00117 2.13120 A53 2.13631 0.00015 0.00000 0.00015 0.00000 2.13631 A54 2.01426 -0.00001 0.00000 0.00153 0.00116 2.01542 A55 1.44565 -0.00024 0.00000 0.01397 0.01368 1.45932 A56 1.72001 0.00028 0.00000 0.03967 0.03979 1.75981 D1 2.02798 -0.00021 0.00000 0.00086 0.00083 2.02882 D2 -2.03292 -0.00005 0.00000 0.00030 0.00029 -2.03263 D3 -0.00443 -0.00001 0.00000 0.00114 0.00113 -0.00330 D4 -2.02828 -0.00011 0.00000 -0.00274 -0.00275 -2.03103 D5 2.03250 0.00009 0.00000 -0.00233 -0.00236 2.03014 D6 0.00427 -0.00021 0.00000 -0.00266 -0.00270 0.00157 D7 0.00000 -0.00002 0.00000 -0.01524 -0.01523 -0.01523 D8 -3.12566 0.00010 0.00000 -0.00870 -0.00862 -3.13427 D9 3.12532 -0.00050 0.00000 -0.00917 -0.00935 3.11597 D10 -0.00033 -0.00038 0.00000 -0.00263 -0.00274 -0.00308 D11 0.18592 -0.00003 0.00000 0.01824 0.01824 0.20416 D12 -2.93974 0.00009 0.00000 0.02478 0.02485 -2.91488 D13 -0.38456 -0.00007 0.00000 0.03077 0.03073 -0.35383 D14 2.77374 0.00039 0.00000 0.02448 0.02466 2.79841 D15 -0.00253 0.00036 0.00000 0.00327 0.00337 0.00084 D16 3.12687 0.00000 0.00000 0.00783 0.00777 3.13464 D17 2.81163 0.00062 0.00000 -0.03887 -0.03873 2.77290 D18 1.43512 -0.00025 0.00000 -0.00228 -0.00245 1.43268 D19 -0.69715 -0.00007 0.00000 -0.01429 -0.01421 -0.71136 D20 -2.80925 0.00002 0.00000 0.00208 0.00216 -2.80710 D21 -1.38701 -0.00087 0.00000 0.03774 0.03738 -1.34963 D22 2.76389 -0.00069 0.00000 0.02573 0.02563 2.78952 D23 0.65180 -0.00061 0.00000 0.04210 0.04199 0.69378 D24 -0.62170 -0.00028 0.00000 -0.03520 -0.03515 -0.65685 D25 0.08313 -0.00005 0.00000 -0.01466 -0.01472 0.06841 D26 2.50377 -0.00040 0.00000 -0.04189 -0.04194 2.46183 D27 -3.07459 -0.00017 0.00000 -0.02135 -0.02151 -3.09609 D28 0.00305 0.00023 0.00000 0.00086 0.00093 0.00398 D29 -3.12665 0.00031 0.00000 0.00587 0.00606 -3.12059 D30 2.31739 -0.00009 0.00000 -0.00131 -0.00188 2.31551 D31 0.24123 -0.00003 0.00000 -0.01721 -0.01704 0.22420 D32 -1.84112 0.00003 0.00000 -0.00386 -0.00409 -1.84521 D33 2.03820 0.00014 0.00000 -0.00621 -0.00606 2.03214 D34 -0.32007 -0.00007 0.00000 0.01714 0.01731 -0.30277 D35 -0.29081 -0.00014 0.00000 0.01868 0.01911 -0.27171 D36 1.81579 0.00015 0.00000 0.02673 0.02653 1.84232 D37 -2.45845 0.00027 0.00000 0.02691 0.02678 -2.43167 D38 -2.51847 -0.00030 0.00000 -0.00748 -0.00717 -2.52564 D39 -0.41187 -0.00001 0.00000 0.00058 0.00025 -0.41162 D40 1.59708 0.00011 0.00000 0.00076 0.00051 1.59758 D41 -0.80403 0.00003 0.00000 0.01317 0.01315 -0.79089 D42 0.54834 0.00013 0.00000 0.00676 0.00671 0.55506 D43 -0.17916 -0.00010 0.00000 -0.00550 -0.00545 -0.18461 D44 2.96342 -0.00030 0.00000 -0.00472 -0.00463 2.95879 D45 2.95343 0.00004 0.00000 -0.00636 -0.00637 2.94706 D46 -0.18718 -0.00016 0.00000 -0.00558 -0.00554 -0.19272 D47 -1.45147 0.00001 0.00000 0.01816 0.01819 -1.43328 D48 -1.65783 0.00029 0.00000 0.02120 0.02106 -1.63678 D49 -0.02570 0.00022 0.00000 -0.00434 -0.00441 -0.03011 D50 3.14067 0.00010 0.00000 -0.00409 -0.00412 3.13654 D51 1.69964 -0.00014 0.00000 0.01907 0.01916 1.71880 D52 1.49328 0.00014 0.00000 0.02211 0.02202 1.51530 D53 3.12541 0.00007 0.00000 -0.00344 -0.00344 3.12197 D54 0.00859 -0.00005 0.00000 -0.00318 -0.00316 0.00544 D55 1.80328 -0.00064 0.00000 -0.02991 -0.02966 1.77363 D56 -0.02537 -0.00019 0.00000 0.00243 0.00240 -0.02297 D57 -3.12809 -0.00023 0.00000 0.00478 0.00482 -3.12328 D58 -1.33935 -0.00044 0.00000 -0.03073 -0.03053 -1.36988 D59 3.11519 0.00002 0.00000 0.00161 0.00153 3.11672 D60 0.01246 -0.00002 0.00000 0.00395 0.00394 0.01641 D61 -1.16973 0.00046 0.00000 -0.00340 -0.00331 -1.17304 D62 0.98209 0.00029 0.00000 -0.00208 -0.00206 0.98003 D63 2.99060 0.00028 0.00000 -0.00245 -0.00240 2.98820 D64 0.39222 0.00015 0.00000 0.00939 0.00947 0.40168 D65 2.54404 -0.00002 0.00000 0.01070 0.01072 2.55476 D66 -1.73063 -0.00003 0.00000 0.01033 0.01038 -1.72026 D67 -2.78571 0.00018 0.00000 0.00726 0.00726 -2.77845 D68 -0.63388 0.00001 0.00000 0.00857 0.00851 -0.62537 D69 1.37463 0.00000 0.00000 0.00820 0.00817 1.38280 D70 -0.54701 0.00017 0.00000 -0.01685 -0.01674 -0.56375 D71 1.57215 -0.00001 0.00000 -0.01951 -0.01945 1.55269 D72 -2.69836 0.00006 0.00000 -0.01849 -0.01854 -2.71689 D73 -2.71000 0.00021 0.00000 -0.01687 -0.01681 -2.72681 D74 -0.59085 0.00003 0.00000 -0.01953 -0.01952 -0.61037 D75 1.42184 0.00011 0.00000 -0.01851 -0.01861 1.40323 D76 1.55941 0.00008 0.00000 -0.01813 -0.01806 1.54135 D77 -2.60462 -0.00010 0.00000 -0.02080 -0.02077 -2.62539 D78 -0.59194 -0.00003 0.00000 -0.01978 -0.01985 -0.61179 D79 -0.70242 -0.00025 0.00000 -0.02365 -0.02368 -0.72610 D80 1.49147 -0.00058 0.00000 -0.02356 -0.02365 1.46782 D81 -2.73496 -0.00019 0.00000 -0.02267 -0.02272 -2.75768 D82 1.46929 0.00002 0.00000 0.03427 0.03395 1.50324 D83 1.63843 -0.00011 0.00000 0.04268 0.04233 1.68076 D84 0.39260 -0.00030 0.00000 0.01490 0.01491 0.40752 D85 -2.77215 -0.00018 0.00000 0.01465 0.01463 -2.75751 D86 -0.66193 0.00015 0.00000 0.03470 0.03421 -0.62772 D87 -0.49279 0.00002 0.00000 0.04311 0.04259 -0.45020 D88 -1.73862 -0.00016 0.00000 0.01534 0.01517 -1.72344 D89 1.37982 -0.00004 0.00000 0.01508 0.01490 1.39472 D90 -2.67070 0.00023 0.00000 0.03507 0.03475 -2.63595 D91 -2.50157 0.00010 0.00000 0.04348 0.04313 -2.45843 D92 2.53579 -0.00008 0.00000 0.01570 0.01571 2.55151 D93 -0.62896 0.00004 0.00000 0.01545 0.01544 -0.61352 D94 -1.75027 0.00038 0.00000 -0.01042 -0.01098 -1.76126 D95 0.42249 0.00009 0.00000 -0.01556 -0.01640 0.40609 D96 2.48099 0.00010 0.00000 -0.01310 -0.01374 2.46726 Item Value Threshold Converged? Maximum Force 0.004915 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.151775 0.001800 NO RMS Displacement 0.029645 0.001200 NO Predicted change in Energy=-1.348458D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.707348 -0.101162 -0.289984 2 6 0 1.541538 0.658049 -0.226601 3 6 0 1.520111 -0.581842 -0.760667 4 1 0 4.178667 -0.502982 0.615766 5 1 0 0.822509 1.410660 0.016939 6 1 0 0.767040 -1.253949 -1.119454 7 1 0 4.384170 0.229499 -1.087881 8 8 0 2.816171 -1.115633 -0.836308 9 8 0 2.860699 1.022529 0.090015 10 6 0 -1.292826 0.681853 1.458939 11 6 0 -1.144579 -0.762208 1.267367 12 6 0 -1.839519 -1.397806 0.311865 13 6 0 -2.811589 -0.677077 -0.576647 14 6 0 -2.536588 0.832006 -0.690706 15 6 0 -1.955149 1.424463 0.558776 16 1 0 -0.853167 1.107669 2.358322 17 1 0 -0.454964 -1.279882 1.930795 18 1 0 -1.767343 -2.470776 0.151877 19 1 0 -2.819468 -1.127755 -1.588490 20 1 0 -1.833095 1.024466 -1.529001 21 1 0 -2.087347 2.497718 0.672907 22 1 0 -3.474453 1.355801 -0.963335 23 1 0 -3.833149 -0.839610 -0.166807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.295899 0.000000 3 C 2.288362 1.350191 0.000000 4 H 1.097262 3.002003 2.994780 0.000000 5 H 3.271407 1.068989 2.249752 3.909529 0.000000 6 H 3.265325 2.247837 1.071247 3.900530 2.897345 7 H 1.097298 3.001002 2.994691 1.865790 3.911674 8 O 1.456646 2.267682 1.403719 2.083328 3.329396 9 O 1.457359 1.404733 2.257175 2.083420 2.076103 10 C 5.354773 3.297762 3.799499 5.661449 2.661798 11 C 5.138436 3.385897 3.353510 5.369239 3.186591 12 C 5.728110 3.993498 3.619839 6.091931 3.880832 13 C 6.550603 4.566707 4.336653 7.093366 4.232926 14 C 6.325988 4.108134 4.296588 6.970202 3.481255 15 C 5.925521 3.664836 4.224171 6.429773 2.830046 16 H 5.410462 3.552266 4.267902 5.563277 2.895128 17 H 4.862724 3.520789 3.410593 4.878874 3.540310 18 H 5.981852 4.569627 3.899764 6.280322 4.668093 19 H 6.733449 4.905325 4.451433 7.363626 4.720694 20 H 5.787807 3.635747 3.796650 6.563110 3.096985 21 H 6.423381 4.166809 4.955055 6.947689 3.174783 22 H 7.358968 5.117597 5.361082 8.032364 4.407701 23 H 7.577571 5.579769 5.392264 8.056981 5.174228 6 7 8 9 10 6 H 0.000000 7 H 3.909634 0.000000 8 O 2.073220 2.081175 0.000000 9 O 3.320929 2.082618 2.330621 0.000000 10 C 3.826028 6.238525 5.038152 4.386546 0.000000 11 C 3.097259 6.090791 4.498656 4.540231 1.464237 12 C 2.977166 6.583442 4.803475 5.291435 2.437136 13 C 3.665244 7.270638 5.650791 5.958854 2.880441 14 C 3.930521 6.958279 5.697941 5.456787 2.488065 15 C 4.171410 6.657806 5.582459 4.855273 1.341803 16 H 4.505245 6.330655 5.349091 4.352616 1.087892 17 H 3.286029 5.899817 4.287676 4.436573 2.184734 18 H 3.085458 6.831515 4.880730 5.798774 3.445670 19 H 3.619249 7.347458 5.685627 6.301221 3.859034 20 H 3.481323 6.283386 5.164836 4.965170 3.055661 21 H 5.043321 7.079952 6.275231 5.196066 2.132246 22 H 4.982513 7.939900 6.759887 6.430767 3.328831 23 H 4.716032 8.337608 6.688639 6.952778 3.378039 11 12 13 14 15 11 C 0.000000 12 C 1.341607 0.000000 13 C 2.487279 1.501274 0.000000 14 C 2.883272 2.542266 1.538170 0.000000 15 C 2.437346 2.835407 2.537547 1.500095 0.000000 16 H 2.184387 3.382053 3.954083 3.493776 2.133796 17 H 1.087976 2.133503 3.493469 3.957967 3.383263 18 H 2.133390 1.087231 2.199671 3.494289 3.920934 19 H 3.330885 2.155128 1.107700 2.174097 3.445521 20 H 3.389090 3.042405 2.181668 1.111162 2.129251 21 H 3.445186 3.920060 3.487869 2.199058 1.087372 22 H 3.858796 3.446954 2.172903 1.108277 2.151702 23 H 3.048156 2.124917 1.112642 2.179414 3.029750 16 17 18 19 20 16 H 0.000000 17 H 2.457995 0.000000 18 H 4.302253 2.511000 0.000000 19 H 4.943762 4.242569 2.437119 0.000000 20 H 4.009795 4.379435 3.878968 2.368232 0.000000 21 H 2.509194 4.303163 5.005976 4.335201 2.661487 22 H 4.238645 4.943696 4.335967 2.643459 1.767432 23 H 4.364455 4.000739 2.651380 1.769678 3.054598 21 22 23 21 H 0.000000 22 H 2.430088 0.000000 23 H 3.858848 2.362827 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.602919 0.002538 0.050067 2 6 0 1.423209 0.623386 -0.316770 3 6 0 1.480584 -0.722758 -0.404074 4 1 0 3.997765 -0.050197 1.072466 5 1 0 0.667155 1.374782 -0.397530 6 1 0 0.780030 -1.514904 -0.575245 7 1 0 4.342666 0.085136 -0.756168 8 8 0 2.790328 -1.181642 -0.193309 9 8 0 2.698435 1.141924 -0.037141 10 6 0 -1.554727 1.054461 1.032786 11 6 0 -1.355323 -0.361268 1.348919 12 6 0 -1.943660 -1.313991 0.609942 13 6 0 -2.846097 -0.981823 -0.542922 14 6 0 -2.597444 0.416218 -1.134207 15 6 0 -2.148271 1.419849 -0.113788 16 1 0 -1.210356 1.777403 1.769177 17 1 0 -0.718019 -0.591930 2.199995 18 1 0 -1.831666 -2.373787 0.825260 19 1 0 -2.749668 -1.742536 -1.342307 20 1 0 -1.824144 0.356667 -1.929909 21 1 0 -2.315776 2.461499 -0.377010 22 1 0 -3.518167 0.769150 -1.640156 23 1 0 -3.897072 -1.053217 -0.184696 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1657693 0.5353432 0.4980362 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.9827659654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.002958 0.002496 -0.000196 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.588649275875E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9984 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 -0.000271107 0.000372672 -0.000204662 2 6 0.003149929 -0.007729644 -0.003079481 3 6 -0.002201142 0.004360036 0.002341235 4 1 -0.000010763 0.000053702 0.000077736 5 1 0.000351049 -0.000003845 0.000086508 6 1 0.001152604 0.000925018 0.000168755 7 1 0.000205679 0.000117414 0.000015238 8 8 -0.001237365 -0.000074820 -0.000145672 9 8 -0.000507166 0.001990457 0.000491423 10 6 -0.000169366 -0.000041679 0.000628713 11 6 0.000287952 -0.000294595 0.000622260 12 6 -0.000432116 -0.000811675 -0.000687504 13 6 -0.000458057 -0.001179141 -0.000477368 14 6 -0.000526489 0.000584339 -0.000560597 15 6 -0.000142678 0.001690135 0.000275867 16 1 -0.000044900 0.000038624 0.000023582 17 1 -0.000009862 -0.000060095 -0.000006561 18 1 0.000344007 -0.000078138 0.000169541 19 1 0.000078800 -0.000128052 0.000112227 20 1 0.000356863 -0.000023813 -0.000128594 21 1 0.000194948 0.000172969 0.000175630 22 1 -0.000027906 0.000112833 0.000060939 23 1 -0.000082914 0.000007297 0.000040786 ------------------------------------------------------------------- Cartesian Forces: Max 0.007729644 RMS 0.001349453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005024232 RMS 0.000533944 Search for a saddle point. Step number 57 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00558 -0.00032 0.00083 0.00379 0.00533 Eigenvalues --- 0.00584 0.00701 0.00864 0.01036 0.01311 Eigenvalues --- 0.01426 0.01489 0.01597 0.01681 0.01840 Eigenvalues --- 0.02061 0.02226 0.02313 0.02647 0.02896 Eigenvalues --- 0.03112 0.03195 0.03927 0.04392 0.04441 Eigenvalues --- 0.04800 0.05591 0.05668 0.05731 0.05925 Eigenvalues --- 0.06695 0.07258 0.08529 0.08745 0.08896 Eigenvalues --- 0.09992 0.10189 0.10953 0.12744 0.17810 Eigenvalues --- 0.20673 0.21477 0.22594 0.23106 0.23586 Eigenvalues --- 0.23954 0.25084 0.25294 0.26238 0.26508 Eigenvalues --- 0.26660 0.27620 0.28370 0.29362 0.30301 Eigenvalues --- 0.31883 0.32330 0.32773 0.39169 0.42118 Eigenvalues --- 0.58073 0.58440 0.67426 Eigenvectors required to have negative eigenvalues: R12 R14 A15 D19 D37 1 -0.42746 0.28979 0.21142 -0.20444 -0.19318 D20 D18 A18 D11 R11 1 -0.19159 -0.17937 -0.17893 0.17534 -0.17026 RFO step: Lambda0=6.908733905D-05 Lambda=-3.65545073D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.03352085 RMS(Int)= 0.00046746 Iteration 2 RMS(Cart)= 0.00052430 RMS(Int)= 0.00015861 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00015861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07353 0.00004 0.00000 0.00004 0.00004 2.07357 R2 2.07359 0.00015 0.00000 -0.00002 -0.00002 2.07357 R3 2.75266 0.00034 0.00000 0.00460 0.00461 2.75727 R4 2.75401 -0.00061 0.00000 0.00277 0.00279 2.75680 R5 2.55149 -0.00502 0.00000 -0.00651 -0.00661 2.54489 R6 2.02010 0.00014 0.00000 -0.00188 -0.00199 2.01811 R7 2.65456 -0.00024 0.00000 -0.00323 -0.00323 2.65133 R8 6.92554 0.00072 0.00000 0.07299 0.07305 6.99859 R9 2.02436 -0.00105 0.00000 0.00164 0.00154 2.02590 R10 2.65264 -0.00074 0.00000 0.00035 0.00033 2.65298 R11 5.34801 0.00038 0.00000 0.05515 0.05526 5.40328 R12 5.85245 -0.00015 0.00000 0.18485 0.18482 6.03727 R13 5.62603 -0.00025 0.00000 0.05050 0.05075 5.67678 R14 6.83939 0.00004 0.00000 0.17917 0.17883 7.01822 R15 2.76701 0.00044 0.00000 -0.00238 -0.00237 2.76464 R16 2.53564 0.00052 0.00000 0.00057 0.00057 2.53621 R17 2.05582 0.00002 0.00000 0.00010 0.00010 2.05592 R18 2.53527 0.00070 0.00000 -0.00314 -0.00314 2.53213 R19 2.05598 0.00002 0.00000 0.00017 0.00017 2.05615 R20 2.83700 0.00026 0.00000 -0.00023 0.00002 2.83702 R21 2.05457 0.00008 0.00000 0.00021 0.00021 2.05478 R22 2.90672 0.00135 0.00000 0.00412 0.00421 2.91093 R23 2.09325 -0.00010 0.00000 -0.00041 -0.00045 2.09280 R24 2.10259 0.00009 0.00000 -0.00002 -0.00002 2.10256 R25 2.83477 0.00116 0.00000 0.00020 0.00016 2.83493 R26 2.09979 0.00031 0.00000 -0.00262 -0.00263 2.09716 R27 2.09434 0.00006 0.00000 0.00031 0.00031 2.09465 R28 2.05484 0.00017 0.00000 0.00026 0.00026 2.05509 A1 2.03269 -0.00006 0.00000 -0.00003 -0.00003 2.03265 A2 1.89373 0.00011 0.00000 -0.00089 -0.00087 1.89286 A3 1.89301 0.00002 0.00000 -0.00180 -0.00181 1.89120 A4 1.89074 0.00032 0.00000 -0.00002 -0.00003 1.89070 A5 1.89187 0.00007 0.00000 0.00065 0.00066 1.89253 A6 1.85392 -0.00052 0.00000 0.00237 0.00235 1.85628 A7 2.38323 -0.00057 0.00000 -0.00308 -0.00324 2.38000 A8 1.92019 0.00191 0.00000 0.01262 0.01264 1.93283 A9 1.83555 -0.00039 0.00000 0.00793 0.00799 1.84354 A10 1.97973 -0.00134 0.00000 -0.00964 -0.00956 1.97016 A11 2.48723 -0.00150 0.00000 -0.02134 -0.02142 2.46580 A12 2.37429 0.00123 0.00000 -0.00071 -0.00088 2.37341 A13 1.93464 -0.00018 0.00000 -0.00571 -0.00567 1.92897 A14 1.97408 -0.00104 0.00000 0.00643 0.00656 1.98064 A15 1.95546 0.00001 0.00000 0.03934 0.03932 1.99477 A16 0.72962 0.00021 0.00000 -0.01890 -0.01891 0.71071 A17 2.07690 0.00026 0.00000 0.00612 0.00588 2.08278 A18 2.37194 0.00019 0.00000 -0.01781 -0.01760 2.35434 A19 0.63746 0.00005 0.00000 -0.01953 -0.01945 0.61801 A20 1.85442 -0.00001 0.00000 -0.00033 -0.00039 1.85402 A21 1.86161 -0.00119 0.00000 -0.00896 -0.00899 1.85262 A22 2.10368 -0.00007 0.00000 0.00374 0.00359 2.10727 A23 2.04122 0.00008 0.00000 -0.00177 -0.00169 2.03953 A24 2.13824 -0.00001 0.00000 -0.00196 -0.00188 2.13635 A25 2.10362 0.00026 0.00000 0.00035 0.00018 2.10380 A26 2.04165 -0.00007 0.00000 -0.00009 -0.00001 2.04165 A27 2.13791 -0.00019 0.00000 -0.00026 -0.00018 2.13773 A28 1.43640 -0.00035 0.00000 -0.03426 -0.03414 1.40225 A29 1.83295 -0.00019 0.00000 0.04697 0.04702 1.87997 A30 1.48953 0.00036 0.00000 -0.01171 -0.01178 1.47775 A31 2.12877 0.00020 0.00000 0.00068 0.00087 2.12964 A32 2.13881 -0.00033 0.00000 -0.00184 -0.00218 2.13663 A33 2.01493 0.00013 0.00000 0.00124 0.00138 2.01631 A34 1.98136 -0.00037 0.00000 0.00511 0.00493 1.98629 A35 1.92826 0.00013 0.00000 -0.00420 -0.00407 1.92419 A36 1.88216 -0.00006 0.00000 -0.00072 -0.00069 1.88148 A37 1.90996 0.00000 0.00000 0.00036 0.00040 1.91037 A38 1.91217 0.00034 0.00000 -0.00180 -0.00175 1.91042 A39 1.84472 -0.00001 0.00000 0.00095 0.00087 1.84558 A40 1.97688 0.00024 0.00000 0.00129 0.00099 1.97787 A41 1.91672 -0.00026 0.00000 -0.00032 0.00009 1.91681 A42 1.90777 0.00011 0.00000 0.00021 0.00018 1.90795 A43 1.89082 -0.00010 0.00000 0.00213 0.00193 1.89275 A44 1.92436 -0.00005 0.00000 -0.00177 -0.00150 1.92285 A45 1.84244 0.00005 0.00000 -0.00174 -0.00188 1.84056 A46 1.11193 0.00021 0.00000 -0.03126 -0.03124 1.08069 A47 1.67974 -0.00029 0.00000 0.03546 0.03533 1.71506 A48 1.92293 0.00004 0.00000 -0.00501 -0.00505 1.91788 A49 1.20389 0.00020 0.00000 -0.03073 -0.03078 1.17312 A50 1.79161 -0.00032 0.00000 0.03082 0.03071 1.82232 A51 1.71554 0.00009 0.00000 0.00109 0.00112 1.71666 A52 2.13120 -0.00016 0.00000 0.00054 0.00086 2.13206 A53 2.13631 0.00002 0.00000 -0.00259 -0.00275 2.13357 A54 2.01542 0.00014 0.00000 0.00207 0.00190 2.01733 A55 1.45932 -0.00025 0.00000 -0.00975 -0.01002 1.44930 A56 1.75981 0.00018 0.00000 -0.02987 -0.02997 1.72983 D1 2.02882 -0.00019 0.00000 0.00036 0.00037 2.02919 D2 -2.03263 0.00002 0.00000 -0.00029 -0.00028 -2.03291 D3 -0.00330 -0.00001 0.00000 0.00167 0.00169 -0.00162 D4 -2.03103 0.00003 0.00000 -0.00580 -0.00577 -2.03681 D5 2.03014 0.00004 0.00000 -0.00498 -0.00496 2.02518 D6 0.00157 -0.00010 0.00000 -0.00650 -0.00646 -0.00489 D7 -0.01523 0.00013 0.00000 0.00545 0.00544 -0.00979 D8 -3.13427 0.00007 0.00000 0.00486 0.00481 -3.12946 D9 3.11597 -0.00012 0.00000 -0.00790 -0.00788 3.10808 D10 -0.00308 -0.00018 0.00000 -0.00850 -0.00851 -0.01158 D11 0.20416 0.00012 0.00000 -0.00158 -0.00152 0.20264 D12 -2.91488 0.00006 0.00000 -0.00218 -0.00214 -2.91703 D13 -0.35383 -0.00009 0.00000 -0.00959 -0.00951 -0.36334 D14 2.79841 0.00015 0.00000 0.00399 0.00392 2.80233 D15 0.00084 0.00017 0.00000 0.00926 0.00926 0.01010 D16 3.13464 -0.00002 0.00000 -0.00074 -0.00071 3.13393 D17 2.77290 0.00049 0.00000 0.01040 0.01030 2.78321 D18 1.43268 0.00009 0.00000 -0.01876 -0.01903 1.41364 D19 -0.71136 0.00017 0.00000 -0.00692 -0.00687 -0.71823 D20 -2.80710 0.00014 0.00000 -0.02484 -0.02480 -2.83190 D21 -1.34963 -0.00052 0.00000 -0.02079 -0.02098 -1.37061 D22 2.78952 -0.00044 0.00000 -0.00895 -0.00881 2.78071 D23 0.69378 -0.00047 0.00000 -0.02687 -0.02674 0.66704 D24 -0.65685 -0.00033 0.00000 0.02476 0.02492 -0.63193 D25 0.06841 -0.00007 0.00000 0.00751 0.00739 0.07581 D26 2.46183 -0.00026 0.00000 0.02525 0.02544 2.48727 D27 -3.09609 0.00000 0.00000 0.00800 0.00792 -3.08818 D28 0.00398 0.00011 0.00000 0.00405 0.00400 0.00798 D29 -3.12059 0.00004 0.00000 0.00366 0.00360 -3.11700 D30 2.31551 -0.00007 0.00000 0.00637 0.00611 2.32162 D31 0.22420 0.00000 0.00000 0.01666 0.01669 0.24088 D32 -1.84521 -0.00009 0.00000 0.00521 0.00503 -1.84017 D33 2.03214 0.00011 0.00000 -0.02568 -0.02548 2.00666 D34 -0.30277 -0.00011 0.00000 -0.01929 -0.01909 -0.32186 D35 -0.27171 -0.00019 0.00000 -0.02499 -0.02464 -0.29635 D36 1.84232 -0.00006 0.00000 -0.03203 -0.03239 1.80992 D37 -2.43167 0.00017 0.00000 -0.03209 -0.03236 -2.46403 D38 -2.52564 -0.00015 0.00000 0.00610 0.00647 -2.51917 D39 -0.41162 -0.00002 0.00000 -0.00095 -0.00128 -0.41290 D40 1.59758 0.00020 0.00000 -0.00100 -0.00125 1.59634 D41 -0.79089 -0.00017 0.00000 -0.02114 -0.02126 -0.81215 D42 0.55506 0.00017 0.00000 -0.00572 -0.00584 0.54921 D43 -0.18461 0.00006 0.00000 0.00694 0.00700 -0.17761 D44 2.95879 -0.00026 0.00000 0.00642 0.00650 2.96529 D45 2.94706 0.00027 0.00000 0.00876 0.00878 2.95584 D46 -0.19272 -0.00006 0.00000 0.00824 0.00829 -0.18443 D47 -1.43328 0.00034 0.00000 -0.01868 -0.01866 -1.45194 D48 -1.63678 0.00042 0.00000 -0.01342 -0.01341 -1.65018 D49 -0.03011 0.00021 0.00000 0.00556 0.00552 -0.02459 D50 3.13654 0.00018 0.00000 0.00437 0.00433 3.14087 D51 1.71880 0.00012 0.00000 -0.02060 -0.02055 1.69825 D52 1.51530 0.00020 0.00000 -0.01535 -0.01530 1.50000 D53 3.12197 -0.00001 0.00000 0.00364 0.00363 3.12560 D54 0.00544 -0.00004 0.00000 0.00245 0.00244 0.00788 D55 1.77363 -0.00069 0.00000 0.03148 0.03169 1.80532 D56 -0.02297 -0.00026 0.00000 -0.00302 -0.00306 -0.02603 D57 -3.12328 -0.00040 0.00000 -0.00535 -0.00532 -3.12860 D58 -1.36988 -0.00035 0.00000 0.03203 0.03222 -1.33766 D59 3.11672 0.00008 0.00000 -0.00247 -0.00254 3.11418 D60 0.01641 -0.00006 0.00000 -0.00481 -0.00480 0.01161 D61 -1.17304 0.00052 0.00000 -0.00008 -0.00006 -1.17311 D62 0.98003 0.00034 0.00000 0.00092 0.00095 0.98099 D63 2.98820 0.00037 0.00000 -0.00058 -0.00055 2.98765 D64 0.40168 0.00004 0.00000 -0.01196 -0.01195 0.38974 D65 2.55476 -0.00014 0.00000 -0.01097 -0.01093 2.54383 D66 -1.72026 -0.00012 0.00000 -0.01246 -0.01243 -1.73269 D67 -2.77845 0.00016 0.00000 -0.00985 -0.00991 -2.78836 D68 -0.62537 -0.00002 0.00000 -0.00885 -0.00889 -0.63426 D69 1.38280 0.00001 0.00000 -0.01035 -0.01040 1.37240 D70 -0.56375 0.00021 0.00000 0.02277 0.02286 -0.54089 D71 1.55269 0.00005 0.00000 0.02615 0.02608 1.57877 D72 -2.71689 0.00003 0.00000 0.02401 0.02397 -2.69292 D73 -2.72681 0.00031 0.00000 0.02431 0.02432 -2.70249 D74 -0.61037 0.00015 0.00000 0.02770 0.02754 -0.58283 D75 1.40323 0.00013 0.00000 0.02555 0.02544 1.42867 D76 1.54135 0.00014 0.00000 0.02398 0.02403 1.56538 D77 -2.62539 -0.00003 0.00000 0.02736 0.02726 -2.59814 D78 -0.61179 -0.00005 0.00000 0.02522 0.02515 -0.58664 D79 -0.72610 -0.00023 0.00000 0.02497 0.02496 -0.70114 D80 1.46782 -0.00061 0.00000 0.02880 0.02869 1.49650 D81 -2.75768 -0.00022 0.00000 0.02738 0.02731 -2.73036 D82 1.50324 -0.00021 0.00000 -0.03566 -0.03590 1.46734 D83 1.68076 -0.00026 0.00000 -0.03933 -0.03954 1.64122 D84 0.40752 -0.00030 0.00000 -0.02115 -0.02109 0.38642 D85 -2.75751 -0.00028 0.00000 -0.02010 -0.02004 -2.77755 D86 -0.62772 0.00004 0.00000 -0.03763 -0.03806 -0.66577 D87 -0.45020 -0.00001 0.00000 -0.04130 -0.04169 -0.49189 D88 -1.72344 -0.00005 0.00000 -0.02313 -0.02325 -1.74669 D89 1.39472 -0.00003 0.00000 -0.02207 -0.02220 1.37252 D90 -2.63595 0.00007 0.00000 -0.03580 -0.03608 -2.67203 D91 -2.45843 0.00002 0.00000 -0.03947 -0.03972 -2.49815 D92 2.55151 -0.00002 0.00000 -0.02129 -0.02127 2.53023 D93 -0.61352 0.00000 0.00000 -0.02024 -0.02022 -0.63374 D94 -1.76126 0.00004 0.00000 0.01936 0.01888 -1.74238 D95 0.40609 0.00009 0.00000 0.02217 0.02145 0.42753 D96 2.46726 0.00001 0.00000 0.02024 0.01966 2.48691 Item Value Threshold Converged? Maximum Force 0.005024 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.183921 0.001800 NO RMS Displacement 0.033542 0.001200 NO Predicted change in Energy=-1.012438D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.737135 -0.093277 -0.265735 2 6 0 1.569374 0.637913 -0.229703 3 6 0 1.557208 -0.606382 -0.744653 4 1 0 4.207477 -0.480237 0.646995 5 1 0 0.842793 1.385063 0.003391 6 1 0 0.808110 -1.288152 -1.095873 7 1 0 4.415015 0.236193 -1.063207 8 8 0 2.859892 -1.126072 -0.806757 9 8 0 2.876567 1.026455 0.100089 10 6 0 -1.275895 0.683048 1.425637 11 6 0 -1.135637 -0.760066 1.230523 12 6 0 -1.853529 -1.393306 0.292924 13 6 0 -2.847954 -0.672249 -0.570243 14 6 0 -2.592177 0.842738 -0.680777 15 6 0 -1.963744 1.430224 0.548236 16 1 0 -0.806221 1.107315 2.310526 17 1 0 -0.431218 -1.279403 1.877029 18 1 0 -1.782280 -2.465968 0.129726 19 1 0 -2.869606 -1.117619 -1.583970 20 1 0 -1.930422 1.050496 -1.547092 21 1 0 -2.083944 2.504239 0.669550 22 1 0 -3.546032 1.360106 -0.906906 23 1 0 -3.859894 -0.847030 -0.142022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288039 0.000000 3 C 2.290136 1.346696 0.000000 4 H 1.097286 2.996406 2.996085 0.000000 5 H 3.261155 1.067935 2.244061 3.900599 0.000000 6 H 3.270480 2.244883 1.072060 3.904614 2.890616 7 H 1.097285 2.992287 2.996410 1.865780 3.901065 8 O 1.459084 2.260547 1.403895 2.084823 3.321269 9 O 1.458837 1.403025 2.262842 2.083399 2.067410 10 C 5.347325 3.292073 3.794636 5.659231 2.646592 11 C 5.140749 3.376935 3.343105 5.382163 3.165693 12 C 5.766948 4.014381 3.650882 6.139614 3.882437 13 C 6.617502 4.620095 4.409105 7.162238 4.264176 14 C 6.411597 4.190934 4.395614 7.053265 3.544182 15 C 5.956813 3.703494 4.268070 6.460928 2.859291 16 H 5.359162 3.509494 4.225715 5.515870 2.849431 17 H 4.834614 3.480917 3.358572 4.865094 3.497571 18 H 6.020796 4.582232 3.921068 6.331499 4.662339 19 H 6.814400 4.961903 4.534589 7.447723 4.750267 20 H 5.922102 3.762222 3.943693 6.695593 3.194785 21 H 6.442578 4.199829 4.993387 6.963447 3.203453 22 H 7.454391 5.210331 5.471422 8.119014 4.482304 23 H 7.635332 5.629360 5.455829 8.114159 5.207557 6 7 8 9 10 6 H 0.000000 7 H 3.915923 0.000000 8 O 2.078381 2.083252 0.000000 9 O 3.326596 2.084369 2.335813 0.000000 10 C 3.819257 6.227398 5.035994 4.372407 0.000000 11 C 3.077198 6.087977 4.499858 4.535120 1.462984 12 C 3.004020 6.617325 4.847375 5.316600 2.434738 13 C 3.744654 7.336143 5.730742 6.008750 2.879538 14 C 4.034223 7.043784 5.798029 5.527266 2.488992 15 C 4.216140 6.686630 5.624778 4.877753 1.342103 16 H 4.466305 6.277119 5.305267 4.295985 1.087945 17 H 3.220894 5.867537 4.249426 4.406352 2.183678 18 H 3.098300 6.865218 4.921593 5.822607 3.442691 19 H 3.713882 7.427631 5.781979 6.360158 3.852279 20 H 3.629385 6.415747 5.313441 5.081429 3.066031 21 H 5.085561 7.098095 6.308737 5.207187 2.131043 22 H 5.099758 8.041510 6.872189 6.509619 3.324559 23 H 4.784839 8.396194 6.758348 6.996318 3.387587 11 12 13 14 15 11 C 0.000000 12 C 1.339946 0.000000 13 C 2.486463 1.501287 0.000000 14 C 2.888522 2.548252 1.540397 0.000000 15 C 2.438985 2.837191 2.540317 1.500180 0.000000 16 H 2.182208 3.379449 3.954029 3.493928 2.133026 17 H 1.088066 2.131978 3.492619 3.964291 3.384732 18 H 2.130729 1.087343 2.200693 3.501484 3.922805 19 H 3.325036 2.152010 1.107460 2.176172 3.443601 20 H 3.409541 3.060023 2.182648 1.109768 2.129719 21 H 3.445238 3.922473 3.494406 2.200516 1.087508 22 H 3.856649 3.447526 2.175113 1.108442 2.150812 23 H 3.051725 2.124406 1.112629 2.180064 3.042651 16 17 18 19 20 16 H 0.000000 17 H 2.454581 0.000000 18 H 4.298480 2.507264 0.000000 19 H 4.937103 4.236794 2.436613 0.000000 20 H 4.018492 4.404617 3.898614 2.363081 0.000000 21 H 2.505349 4.301797 5.008530 4.337450 2.655267 22 H 4.233479 4.941596 4.338695 2.656141 1.765189 23 H 4.377143 4.002416 2.647885 1.770057 3.049211 21 22 23 21 H 0.000000 22 H 2.435561 0.000000 23 H 3.878615 2.356905 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.625240 0.016654 0.039470 2 6 0 1.443919 0.609878 -0.314148 3 6 0 1.507237 -0.732226 -0.405460 4 1 0 4.027132 -0.038045 1.059042 5 1 0 0.681242 1.354175 -0.383669 6 1 0 0.808171 -1.527388 -0.573795 7 1 0 4.358939 0.112023 -0.770854 8 8 0 2.823545 -1.177558 -0.205622 9 8 0 2.708309 1.149003 -0.032824 10 6 0 -1.530515 1.029084 1.032979 11 6 0 -1.337075 -0.392730 1.318194 12 6 0 -1.957073 -1.325262 0.582367 13 6 0 -2.893827 -0.965183 -0.534188 14 6 0 -2.668958 0.448606 -1.102922 15 6 0 -2.161360 1.425119 -0.083458 16 1 0 -1.147941 1.734264 1.767814 17 1 0 -0.676231 -0.644852 2.144999 18 1 0 -1.844640 -2.389513 0.774834 19 1 0 -2.818747 -1.708058 -1.352092 20 1 0 -1.942392 0.406105 -1.940705 21 1 0 -2.319072 2.474935 -0.319441 22 1 0 -3.613522 0.818684 -1.549559 23 1 0 -3.933290 -1.047547 -0.146015 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1913769 0.5274119 0.4896421 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.3866243247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.008020 -0.002663 0.000099 Ang= -0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.588680133839E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9984 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 -0.000053098 -0.000028802 -0.000116787 2 6 0.000311317 -0.002502937 -0.000244375 3 6 -0.001090908 0.001476606 0.000968064 4 1 -0.000039504 -0.000026816 -0.000046994 5 1 -0.000818833 0.000716041 -0.000041639 6 1 0.001802043 0.001017481 0.000068575 7 1 0.000013133 -0.000019604 0.000000051 8 8 -0.000052592 0.000192029 0.000185066 9 8 0.000579757 -0.000791739 -0.001064361 10 6 -0.000186419 0.001104756 0.000792370 11 6 0.001291448 0.000108469 0.001766109 12 6 -0.001365665 -0.001462287 -0.002045052 13 6 -0.000483380 -0.000465883 -0.000538546 14 6 -0.000745268 -0.000484127 0.000189209 15 6 0.000015592 0.001052540 0.000427650 16 1 -0.000004930 0.000161600 0.000131506 17 1 0.000107123 -0.000056537 0.000059913 18 1 0.000043256 -0.000136752 -0.000004642 19 1 -0.000062796 0.000066464 -0.000124875 20 1 0.000824115 0.000006599 -0.000477067 21 1 0.000022413 0.000116000 -0.000032966 22 1 -0.000063113 -0.000064084 0.000146672 23 1 -0.000043691 0.000020984 0.000002117 ------------------------------------------------------------------- Cartesian Forces: Max 0.002502937 RMS 0.000734038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002587226 RMS 0.000380678 Search for a saddle point. Step number 58 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 54 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00862 0.00016 0.00056 0.00117 0.00524 Eigenvalues --- 0.00581 0.00698 0.00866 0.01038 0.01289 Eigenvalues --- 0.01427 0.01482 0.01601 0.01680 0.01838 Eigenvalues --- 0.02161 0.02295 0.02516 0.02645 0.02921 Eigenvalues --- 0.03142 0.03395 0.03933 0.04375 0.04438 Eigenvalues --- 0.04785 0.05579 0.05667 0.05718 0.05895 Eigenvalues --- 0.06641 0.07274 0.08531 0.08805 0.08920 Eigenvalues --- 0.10007 0.10201 0.11283 0.13340 0.18306 Eigenvalues --- 0.20697 0.21619 0.22909 0.23066 0.23594 Eigenvalues --- 0.23954 0.25093 0.25341 0.26238 0.26509 Eigenvalues --- 0.26658 0.27619 0.28458 0.29365 0.30313 Eigenvalues --- 0.31866 0.32341 0.32752 0.39189 0.42123 Eigenvalues --- 0.58193 0.58662 0.67627 Eigenvectors required to have negative eigenvalues: D33 D13 D17 D11 D12 1 0.38081 -0.28504 0.26932 -0.21361 -0.21281 R11 A15 R12 D19 D18 1 -0.20577 -0.18125 0.17053 0.16596 0.15796 RFO step: Lambda0=7.409150819D-06 Lambda=-2.61212860D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03019452 RMS(Int)= 0.00075115 Iteration 2 RMS(Cart)= 0.00077562 RMS(Int)= 0.00040802 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00040802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07357 -0.00005 0.00000 0.00017 0.00017 2.07374 R2 2.07357 0.00000 0.00000 0.00003 0.00003 2.07360 R3 2.75727 -0.00067 0.00000 -0.00210 -0.00211 2.75516 R4 2.75680 -0.00041 0.00000 -0.00202 -0.00201 2.75479 R5 2.54489 -0.00184 0.00000 -0.00686 -0.00678 2.53811 R6 2.01811 0.00098 0.00000 0.00826 0.00928 2.02738 R7 2.65133 0.00035 0.00000 -0.00029 -0.00028 2.65106 R8 6.99859 0.00060 0.00000 0.03034 0.02905 7.02764 R9 2.02590 -0.00137 0.00000 -0.01361 -0.01339 2.01251 R10 2.65298 -0.00005 0.00000 0.00239 0.00238 2.65535 R11 5.40328 0.00015 0.00000 0.09936 0.10070 5.50398 R12 6.03727 -0.00032 0.00000 -0.00506 -0.00505 6.03222 R13 5.67678 0.00010 0.00000 0.00011 0.00008 5.67685 R14 7.01822 0.00027 0.00000 -0.05827 -0.05796 6.96026 R15 2.76464 0.00105 0.00000 0.00978 0.00980 2.77444 R16 2.53621 0.00033 0.00000 0.00199 0.00205 2.53826 R17 2.05592 0.00017 0.00000 -0.00027 -0.00027 2.05565 R18 2.53213 0.00259 0.00000 0.00813 0.00809 2.54022 R19 2.05615 0.00013 0.00000 0.00012 0.00012 2.05627 R20 2.83702 0.00012 0.00000 -0.00130 -0.00141 2.83561 R21 2.05478 0.00014 0.00000 -0.00053 -0.00053 2.05425 R22 2.91093 0.00053 0.00000 -0.00189 -0.00210 2.90883 R23 2.09280 -0.00004 0.00000 -0.00142 -0.00145 2.09134 R24 2.10256 0.00004 0.00000 -0.00014 -0.00014 2.10242 R25 2.83493 0.00123 0.00000 0.00649 0.00613 2.84106 R26 2.09716 0.00072 0.00000 0.00531 0.00471 2.10186 R27 2.09465 -0.00001 0.00000 -0.00061 -0.00061 2.09404 R28 2.05509 0.00011 0.00000 -0.00050 -0.00050 2.05460 A1 2.03265 0.00000 0.00000 -0.00029 -0.00029 2.03236 A2 1.89286 0.00013 0.00000 -0.00022 -0.00020 1.89266 A3 1.89120 0.00013 0.00000 0.00066 0.00071 1.89191 A4 1.89070 0.00006 0.00000 0.00158 0.00156 1.89226 A5 1.89253 0.00016 0.00000 0.00035 0.00031 1.89284 A6 1.85628 -0.00053 0.00000 -0.00232 -0.00233 1.85395 A7 2.38000 0.00009 0.00000 -0.00147 -0.00283 2.37717 A8 1.93283 -0.00046 0.00000 0.00381 0.00368 1.93651 A9 1.84354 -0.00010 0.00000 -0.04262 -0.04248 1.80105 A10 1.97016 0.00038 0.00000 -0.00104 -0.00175 1.96841 A11 2.46580 0.00064 0.00000 0.04439 0.04405 2.50986 A12 2.37341 0.00054 0.00000 0.02301 0.02291 2.39631 A13 1.92897 0.00046 0.00000 -0.00411 -0.00408 1.92488 A14 1.98064 -0.00099 0.00000 -0.01907 -0.01904 1.96160 A15 1.99477 -0.00057 0.00000 -0.04893 -0.04940 1.94537 A16 0.71071 0.00027 0.00000 -0.00240 -0.00291 0.70780 A17 2.08278 0.00037 0.00000 0.01730 0.01708 2.09986 A18 2.35434 0.00019 0.00000 0.03364 0.03356 2.38790 A19 0.61801 -0.00001 0.00000 0.00545 0.00530 0.62331 A20 1.85402 0.00012 0.00000 0.00311 0.00307 1.85710 A21 1.85262 0.00041 0.00000 -0.00031 -0.00029 1.85233 A22 2.10727 -0.00016 0.00000 -0.00538 -0.00542 2.10185 A23 2.03953 0.00020 0.00000 0.00265 0.00266 2.04219 A24 2.13635 -0.00004 0.00000 0.00265 0.00265 2.13900 A25 2.10380 -0.00005 0.00000 0.00259 0.00254 2.10635 A26 2.04165 0.00002 0.00000 -0.00076 -0.00074 2.04090 A27 2.13773 0.00003 0.00000 -0.00183 -0.00181 2.13593 A28 1.40225 -0.00020 0.00000 -0.00102 -0.00127 1.40098 A29 1.87997 -0.00005 0.00000 -0.03171 -0.03164 1.84833 A30 1.47775 0.00021 0.00000 0.02967 0.02974 1.50749 A31 2.12964 -0.00003 0.00000 -0.00187 -0.00206 2.12758 A32 2.13663 -0.00004 0.00000 0.00220 0.00213 2.13876 A33 2.01631 0.00006 0.00000 -0.00024 0.00002 2.01633 A34 1.98629 -0.00023 0.00000 -0.00734 -0.00727 1.97902 A35 1.92419 0.00001 0.00000 -0.00083 -0.00101 1.92318 A36 1.88148 0.00001 0.00000 0.00354 0.00354 1.88502 A37 1.91037 0.00008 0.00000 0.00606 0.00608 1.91644 A38 1.91042 0.00014 0.00000 -0.00138 -0.00143 1.90899 A39 1.84558 0.00000 0.00000 0.00042 0.00057 1.84615 A40 1.97787 0.00064 0.00000 0.00378 0.00365 1.98152 A41 1.91681 -0.00035 0.00000 0.00115 0.00156 1.91837 A42 1.90795 -0.00016 0.00000 -0.00493 -0.00494 1.90301 A43 1.89275 -0.00021 0.00000 -0.00307 -0.00345 1.88930 A44 1.92285 -0.00013 0.00000 0.00114 0.00140 1.92425 A45 1.84056 0.00017 0.00000 0.00185 0.00169 1.84225 A46 1.08069 0.00017 0.00000 0.01438 0.01435 1.09504 A47 1.71506 -0.00039 0.00000 -0.01528 -0.01537 1.69969 A48 1.91788 0.00021 0.00000 0.00425 0.00428 1.92216 A49 1.17312 0.00017 0.00000 0.02494 0.02493 1.19805 A50 1.82232 -0.00026 0.00000 -0.01095 -0.01141 1.81091 A51 1.71666 0.00006 0.00000 -0.01032 -0.00992 1.70674 A52 2.13206 -0.00007 0.00000 -0.00635 -0.00644 2.12562 A53 2.13357 -0.00007 0.00000 0.00443 0.00448 2.13805 A54 2.01733 0.00014 0.00000 0.00203 0.00204 2.01937 A55 1.44930 -0.00009 0.00000 -0.00656 -0.00701 1.44229 A56 1.72983 0.00016 0.00000 0.03900 0.03933 1.76916 D1 2.02919 -0.00002 0.00000 -0.00070 -0.00074 2.02845 D2 -2.03291 0.00010 0.00000 -0.00015 -0.00019 -2.03310 D3 -0.00162 0.00004 0.00000 -0.00017 -0.00027 -0.00189 D4 -2.03681 0.00018 0.00000 0.00996 0.00996 -2.02685 D5 2.02518 -0.00001 0.00000 0.00964 0.00964 2.03482 D6 -0.00489 0.00012 0.00000 0.00883 0.00888 0.00399 D7 -0.00979 0.00015 0.00000 -0.07469 -0.07607 -0.08586 D8 -3.12946 -0.00016 0.00000 -0.06320 -0.06428 3.08945 D9 3.10808 0.00059 0.00000 0.00393 0.00356 3.11165 D10 -0.01158 0.00029 0.00000 0.01542 0.01535 0.00377 D11 0.20264 0.00022 0.00000 -0.01987 -0.01931 0.18333 D12 -2.91703 -0.00008 0.00000 -0.00839 -0.00752 -2.92454 D13 -0.36334 0.00006 0.00000 0.09777 0.09617 -0.26717 D14 2.80233 -0.00038 0.00000 0.01792 0.01546 2.81778 D15 0.01010 -0.00025 0.00000 -0.01490 -0.01494 -0.00484 D16 3.13393 0.00008 0.00000 0.04396 0.04479 -3.10447 D17 2.78321 0.00003 0.00000 -0.00268 -0.00292 2.78028 D18 1.41364 0.00037 0.00000 0.02700 0.02649 1.44014 D19 -0.71823 0.00026 0.00000 0.02840 0.02804 -0.69019 D20 -2.83190 0.00022 0.00000 0.03225 0.03191 -2.79999 D21 -1.37061 0.00016 0.00000 0.01020 0.01046 -1.36014 D22 2.78071 0.00005 0.00000 0.01160 0.01201 2.79272 D23 0.66704 0.00001 0.00000 0.01545 0.01588 0.68292 D24 -0.63193 -0.00024 0.00000 -0.01221 -0.01235 -0.64428 D25 0.07581 0.00000 0.00000 0.00071 0.00049 0.07630 D26 2.48727 0.00008 0.00000 -0.02379 -0.02416 2.46311 D27 -3.08818 0.00033 0.00000 -0.01087 -0.01132 -3.09949 D28 0.00798 -0.00019 0.00000 -0.00915 -0.00903 -0.00105 D29 -3.11700 -0.00044 0.00000 -0.00098 -0.00092 -3.11792 D30 2.32162 0.00005 0.00000 -0.02328 -0.02335 2.29827 D31 0.24088 0.00003 0.00000 -0.02156 -0.02161 0.21927 D32 -1.84017 -0.00007 0.00000 -0.01644 -0.01673 -1.85690 D33 2.00666 -0.00011 0.00000 -0.02511 -0.02365 1.98301 D34 -0.32186 -0.00010 0.00000 0.02632 0.02628 -0.29558 D35 -0.29635 -0.00011 0.00000 0.02679 0.02694 -0.26941 D36 1.80992 -0.00020 0.00000 0.02481 0.02509 1.83502 D37 -2.46403 -0.00007 0.00000 0.03225 0.03217 -2.43186 D38 -2.51917 0.00004 0.00000 -0.00739 -0.00742 -2.52659 D39 -0.41290 -0.00004 0.00000 -0.00936 -0.00927 -0.42216 D40 1.59634 0.00009 0.00000 -0.00193 -0.00219 1.59415 D41 -0.81215 -0.00037 0.00000 0.03068 0.03066 -0.78149 D42 0.54921 0.00010 0.00000 0.01991 0.01972 0.56893 D43 -0.17761 0.00017 0.00000 -0.01568 -0.01541 -0.19302 D44 2.96529 -0.00012 0.00000 -0.01274 -0.01266 2.95263 D45 2.95584 0.00035 0.00000 -0.02533 -0.02501 2.93083 D46 -0.18443 0.00006 0.00000 -0.02239 -0.02226 -0.20670 D47 -1.45194 0.00054 0.00000 -0.00049 -0.00043 -1.45237 D48 -1.65018 0.00037 0.00000 -0.01066 -0.01005 -1.66024 D49 -0.02459 0.00018 0.00000 -0.00669 -0.00676 -0.03134 D50 3.14087 0.00014 0.00000 -0.01205 -0.01206 3.12881 D51 1.69825 0.00035 0.00000 0.00971 0.00972 1.70797 D52 1.50000 0.00018 0.00000 -0.00046 0.00010 1.50011 D53 3.12560 -0.00001 0.00000 0.00351 0.00340 3.12900 D54 0.00788 -0.00005 0.00000 -0.00185 -0.00190 0.00597 D55 1.80532 -0.00042 0.00000 -0.02413 -0.02424 1.78108 D56 -0.02603 -0.00024 0.00000 0.01386 0.01377 -0.01225 D57 -3.12860 -0.00029 0.00000 0.01085 0.01065 -3.11795 D58 -1.33766 -0.00011 0.00000 -0.02723 -0.02714 -1.36480 D59 3.11418 0.00007 0.00000 0.01076 0.01087 3.12505 D60 0.01161 0.00002 0.00000 0.00775 0.00775 0.01936 D61 -1.17311 0.00024 0.00000 0.02958 0.02954 -1.14357 D62 0.98099 0.00019 0.00000 0.03153 0.03143 1.01242 D63 2.98765 0.00020 0.00000 0.03356 0.03354 3.02119 D64 0.38974 -0.00004 0.00000 0.00800 0.00783 0.39757 D65 2.54383 -0.00010 0.00000 0.00995 0.00972 2.55355 D66 -1.73269 -0.00008 0.00000 0.01197 0.01183 -1.72086 D67 -2.78836 0.00000 0.00000 0.01087 0.01080 -2.77756 D68 -0.63426 -0.00005 0.00000 0.01282 0.01269 -0.62157 D69 1.37240 -0.00004 0.00000 0.01485 0.01480 1.38720 D70 -0.54089 0.00012 0.00000 -0.03006 -0.02993 -0.57082 D71 1.57877 0.00004 0.00000 -0.03058 -0.03072 1.54805 D72 -2.69292 -0.00004 0.00000 -0.03050 -0.03062 -2.72354 D73 -2.70249 0.00022 0.00000 -0.02833 -0.02800 -2.73050 D74 -0.58283 0.00013 0.00000 -0.02885 -0.02880 -0.61162 D75 1.42867 0.00005 0.00000 -0.02877 -0.02869 1.39998 D76 1.56538 0.00009 0.00000 -0.03145 -0.03129 1.53410 D77 -2.59814 0.00000 0.00000 -0.03197 -0.03208 -2.63022 D78 -0.58664 -0.00008 0.00000 -0.03189 -0.03197 -0.61862 D79 -0.70114 -0.00011 0.00000 -0.03407 -0.03414 -0.73528 D80 1.49650 -0.00034 0.00000 -0.03972 -0.03982 1.45668 D81 -2.73036 -0.00013 0.00000 -0.03804 -0.03811 -2.76847 D82 1.46734 -0.00023 0.00000 0.03843 0.03829 1.50563 D83 1.64122 -0.00014 0.00000 0.05265 0.05224 1.69346 D84 0.38642 -0.00019 0.00000 0.02989 0.02980 0.41623 D85 -2.77755 -0.00017 0.00000 0.03495 0.03481 -2.74274 D86 -0.66577 -0.00007 0.00000 0.03666 0.03635 -0.62942 D87 -0.49189 0.00002 0.00000 0.05087 0.05031 -0.44158 D88 -1.74669 -0.00003 0.00000 0.02811 0.02787 -1.71882 D89 1.37252 0.00000 0.00000 0.03318 0.03288 1.40540 D90 -2.67203 -0.00008 0.00000 0.03556 0.03551 -2.63652 D91 -2.49815 0.00001 0.00000 0.04978 0.04947 -2.44868 D92 2.53023 -0.00004 0.00000 0.02702 0.02703 2.55726 D93 -0.63374 -0.00001 0.00000 0.03208 0.03204 -0.60171 D94 -1.74238 -0.00038 0.00000 -0.03378 -0.03415 -1.77653 D95 0.42753 0.00006 0.00000 -0.03037 -0.03088 0.39665 D96 2.48691 -0.00011 0.00000 -0.02959 -0.03006 2.45686 Item Value Threshold Converged? Maximum Force 0.002587 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.132131 0.001800 NO RMS Displacement 0.030109 0.001200 NO Predicted change in Energy=-1.335102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.737906 -0.109989 -0.288352 2 6 0 1.590459 0.671568 -0.203752 3 6 0 1.535843 -0.556180 -0.745597 4 1 0 4.208621 -0.523646 0.612509 5 1 0 0.889718 1.454984 0.011224 6 1 0 0.784454 -1.222683 -1.099661 7 1 0 4.415024 0.212925 -1.089172 8 8 0 2.825009 -1.108534 -0.831677 9 8 0 2.912546 1.025780 0.103961 10 6 0 -1.297285 0.681460 1.445286 11 6 0 -1.150830 -0.766035 1.248229 12 6 0 -1.864378 -1.405673 0.305540 13 6 0 -2.845684 -0.684916 -0.571482 14 6 0 -2.564862 0.823788 -0.691311 15 6 0 -1.971920 1.424676 0.552730 16 1 0 -0.853444 1.105144 2.343512 17 1 0 -0.448338 -1.283426 1.898487 18 1 0 -1.795750 -2.479082 0.148100 19 1 0 -2.866649 -1.143547 -1.578450 20 1 0 -1.866981 1.013298 -1.536395 21 1 0 -2.110847 2.496495 0.671074 22 1 0 -3.504687 1.346165 -0.959224 23 1 0 -3.862906 -0.838542 -0.147889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.286814 0.000000 3 C 2.292868 1.343110 0.000000 4 H 1.097377 2.991587 2.998208 0.000000 5 H 3.263597 1.072844 2.243888 3.910453 0.000000 6 H 3.258710 2.245102 1.064976 3.891670 2.900870 7 H 1.097303 2.995411 2.999875 1.865705 3.896327 8 O 1.457969 2.255475 1.405153 2.083782 3.320762 9 O 1.457773 1.402878 2.262666 2.083064 2.069939 10 C 5.383776 3.325431 3.789239 5.697438 2.727243 11 C 5.166355 3.419008 3.352252 5.402464 3.259899 12 C 5.780752 4.063275 3.658966 6.144390 3.981837 13 C 6.614708 4.653454 4.386874 7.154793 4.344185 14 C 6.384293 4.186595 4.327013 7.028200 3.581352 15 C 5.971996 3.718868 4.232475 6.480635 2.912580 16 H 5.429894 3.556571 4.243970 5.592301 2.932672 17 H 4.866607 3.521094 3.384825 4.890631 3.584835 18 H 6.035267 4.638621 3.949147 6.331815 4.765223 19 H 6.808285 5.005022 4.518913 7.432632 4.836291 20 H 5.850996 3.721104 3.829861 6.625174 3.192115 21 H 6.474733 4.218453 4.962270 7.004310 3.244000 22 H 7.417925 5.194837 5.391799 8.090838 4.501600 23 H 7.636941 5.658864 5.439069 8.113379 5.279490 6 7 8 9 10 6 H 0.000000 7 H 3.904116 0.000000 8 O 2.061240 2.083436 0.000000 9 O 3.321606 2.083685 2.332033 0.000000 10 C 3.799494 6.266855 5.038050 4.431747 0.000000 11 C 3.076758 6.115598 4.500068 4.585954 1.468170 12 C 3.004062 6.632946 4.834450 5.363917 2.444737 13 C 3.707569 7.334303 5.692444 6.044825 2.886499 14 C 3.946227 7.017853 5.727502 5.538524 2.488384 15 C 4.163713 6.705016 5.598595 4.921231 1.343190 16 H 4.467317 6.351073 5.339776 4.382301 1.087802 17 H 3.242276 5.900632 4.266050 4.455143 2.187894 18 H 3.129361 6.881240 4.918311 5.869758 3.452562 19 H 3.683212 7.423084 5.740546 6.398092 3.864781 20 H 3.495777 6.348559 5.197458 5.053197 3.053701 21 H 5.034934 7.134434 6.294217 5.264892 2.134394 22 H 5.001543 8.001434 6.790204 6.512594 3.331085 23 H 4.759348 8.397364 6.728200 7.031776 3.380980 11 12 13 14 15 11 C 0.000000 12 C 1.344228 0.000000 13 C 2.488063 1.500540 0.000000 14 C 2.879034 2.540647 1.539287 0.000000 15 C 2.440722 2.843157 2.545131 1.503424 0.000000 16 H 2.188469 3.388144 3.958601 3.495463 2.135414 17 H 1.088129 2.134852 3.493741 3.953110 3.386175 18 H 2.135588 1.087062 2.199817 3.493579 3.928624 19 H 3.328161 2.150040 1.106691 2.179105 3.455175 20 H 3.381276 3.040420 2.184684 1.112258 2.131827 21 H 3.449470 3.926994 3.493609 2.204580 1.087246 22 H 3.856797 3.444250 2.170235 1.108119 2.154424 23 H 3.051190 2.126347 1.112553 2.177973 3.031311 16 17 18 19 20 16 H 0.000000 17 H 2.463215 0.000000 18 H 4.307488 2.511765 0.000000 19 H 4.948878 4.237556 2.431348 0.000000 20 H 4.011156 4.368742 3.878056 2.377621 0.000000 21 H 2.512761 4.307933 5.012899 4.345285 2.670630 22 H 4.242081 4.941916 4.333492 2.643710 1.768051 23 H 4.363698 4.005603 2.655583 1.769763 3.056301 21 22 23 21 H 0.000000 22 H 2.433911 0.000000 23 H 3.855241 2.357866 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.629655 -0.025786 0.044197 2 6 0 1.468306 0.638247 -0.298076 3 6 0 1.485302 -0.700289 -0.407509 4 1 0 4.027421 -0.099673 1.064275 5 1 0 0.736327 1.414910 -0.407588 6 1 0 0.780970 -1.480575 -0.578518 7 1 0 4.368055 0.049306 -0.764011 8 8 0 2.787526 -1.188959 -0.207836 9 8 0 2.751156 1.135540 -0.024097 10 6 0 -1.552682 1.050134 1.029504 11 6 0 -1.361427 -0.373678 1.332332 12 6 0 -1.976927 -1.319155 0.601454 13 6 0 -2.891269 -0.971694 -0.536469 14 6 0 -2.630350 0.426514 -1.124976 15 6 0 -2.160667 1.428191 -0.106975 16 1 0 -1.197702 1.764508 1.769079 17 1 0 -0.708813 -0.616431 2.168508 18 1 0 -1.873922 -2.380584 0.812319 19 1 0 -2.814861 -1.734632 -1.334500 20 1 0 -1.864796 0.362198 -1.929283 21 1 0 -2.330223 2.472026 -0.359484 22 1 0 -3.552993 0.787706 -1.621158 23 1 0 -3.938572 -1.026301 -0.165055 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1763794 0.5262320 0.4893723 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.1558625479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004175 0.001971 0.002198 Ang= 0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.588109642284E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9984 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 0.000203730 -0.000409181 0.000015037 2 6 -0.002263221 0.004865767 -0.001649137 3 6 0.002679473 -0.001340606 0.001149081 4 1 0.000035307 -0.000042974 -0.000028890 5 1 0.000507819 -0.001633384 0.001349406 6 1 -0.002126178 -0.000341961 -0.000680566 7 1 0.000007472 -0.000020741 -0.000014185 8 8 0.001163196 -0.000698712 -0.000026600 9 8 0.000088288 -0.000404316 -0.000174904 10 6 -0.001255217 -0.001824954 -0.001369222 11 6 -0.001418174 0.000568583 -0.000991771 12 6 0.001880310 0.001426428 0.002124965 13 6 0.000019918 -0.000198480 0.000573515 14 6 0.000046731 0.001419575 -0.000230338 15 6 -0.000100713 -0.001431131 0.000156537 16 1 0.000142815 -0.000194059 -0.000320500 17 1 -0.000252429 0.000186921 -0.000055208 18 1 0.000413532 0.000003712 0.000266555 19 1 -0.000113786 0.000368501 -0.000556502 20 1 -0.000016265 -0.000333100 0.000460445 21 1 0.000336983 -0.000174083 -0.000191449 22 1 0.000093121 0.000415358 0.000140256 23 1 -0.000072712 -0.000207165 0.000053478 ------------------------------------------------------------------- Cartesian Forces: Max 0.004865767 RMS 0.001079083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002548502 RMS 0.000446877 Search for a saddle point. Step number 59 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 54 55 56 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00724 -0.00123 0.00014 0.00221 0.00527 Eigenvalues --- 0.00583 0.00732 0.00867 0.01038 0.01317 Eigenvalues --- 0.01441 0.01502 0.01632 0.01679 0.01842 Eigenvalues --- 0.02166 0.02292 0.02512 0.02643 0.02927 Eigenvalues --- 0.03168 0.03418 0.03949 0.04396 0.04459 Eigenvalues --- 0.04788 0.05582 0.05670 0.05733 0.05898 Eigenvalues --- 0.06679 0.07273 0.08528 0.08797 0.08919 Eigenvalues --- 0.09982 0.10195 0.11255 0.13552 0.18586 Eigenvalues --- 0.20665 0.21579 0.22864 0.23093 0.23589 Eigenvalues --- 0.23954 0.25093 0.25342 0.26237 0.26504 Eigenvalues --- 0.26656 0.27618 0.28473 0.29363 0.30309 Eigenvalues --- 0.31851 0.32368 0.32776 0.39217 0.42122 Eigenvalues --- 0.58166 0.58723 0.67654 Eigenvectors required to have negative eigenvalues: D33 D17 R12 D11 D13 1 0.34898 0.26118 0.24735 -0.22311 -0.20718 D12 A15 D19 D20 D18 1 -0.20244 -0.19859 0.17266 0.16400 0.16278 RFO step: Lambda0=3.096735530D-05 Lambda=-1.26395654D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.547 Iteration 1 RMS(Cart)= 0.02738339 RMS(Int)= 0.00071891 Iteration 2 RMS(Cart)= 0.00083969 RMS(Int)= 0.00034207 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00034207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07374 0.00001 0.00000 -0.00021 -0.00021 2.07353 R2 2.07360 0.00001 0.00000 0.00029 0.00029 2.07389 R3 2.75516 -0.00014 0.00000 -0.00114 -0.00101 2.75415 R4 2.75479 0.00073 0.00000 -0.00171 -0.00163 2.75317 R5 2.53811 0.00138 0.00000 0.00835 0.00833 2.54644 R6 2.02738 -0.00109 0.00000 -0.01088 -0.01032 2.01706 R7 2.65106 0.00031 0.00000 0.00471 0.00463 2.65569 R8 7.02764 -0.00011 0.00000 0.06040 0.05995 7.08760 R9 2.01251 0.00157 0.00000 0.01142 0.01161 2.02412 R10 2.65535 0.00106 0.00000 -0.00224 -0.00225 2.65311 R11 5.50398 0.00030 0.00000 0.13493 0.13568 5.63966 R12 6.03222 0.00004 0.00000 0.18908 0.18887 6.22109 R13 5.67685 0.00016 0.00000 0.03527 0.03512 5.71198 R14 6.96026 0.00002 0.00000 -0.11947 -0.11933 6.84094 R15 2.77444 -0.00181 0.00000 -0.00604 -0.00588 2.76856 R16 2.53826 -0.00111 0.00000 -0.00333 -0.00323 2.53503 R17 2.05565 -0.00028 0.00000 0.00059 0.00059 2.05624 R18 2.54022 -0.00255 0.00000 -0.00406 -0.00397 2.53625 R19 2.05627 -0.00028 0.00000 -0.00044 -0.00044 2.05583 R20 2.83561 0.00048 0.00000 0.00065 0.00079 2.83640 R21 2.05425 -0.00002 0.00000 0.00057 0.00057 2.05482 R22 2.90883 0.00001 0.00000 -0.00051 -0.00089 2.90794 R23 2.09134 0.00032 0.00000 0.00114 0.00131 2.09265 R24 2.10242 0.00012 0.00000 -0.00032 -0.00032 2.10210 R25 2.84106 -0.00156 0.00000 -0.00655 -0.00676 2.83430 R26 2.10186 -0.00053 0.00000 -0.00602 -0.00680 2.09506 R27 2.09404 0.00008 0.00000 0.00022 0.00022 2.09426 R28 2.05460 -0.00024 0.00000 -0.00048 -0.00048 2.05412 A1 2.03236 -0.00002 0.00000 -0.00011 -0.00011 2.03225 A2 1.89266 -0.00011 0.00000 -0.00039 -0.00041 1.89226 A3 1.89191 0.00000 0.00000 0.00259 0.00254 1.89444 A4 1.89226 -0.00002 0.00000 0.00018 0.00017 1.89243 A5 1.89284 -0.00001 0.00000 -0.00183 -0.00180 1.89104 A6 1.85395 0.00019 0.00000 -0.00049 -0.00043 1.85352 A7 2.37717 0.00050 0.00000 0.01632 0.01622 2.39339 A8 1.93651 -0.00110 0.00000 -0.01331 -0.01306 1.92345 A9 1.80105 0.00049 0.00000 -0.02662 -0.02684 1.77421 A10 1.96841 0.00063 0.00000 -0.00362 -0.00390 1.96451 A11 2.50986 0.00055 0.00000 0.03666 0.03655 2.54641 A12 2.39631 -0.00121 0.00000 -0.01916 -0.01925 2.37707 A13 1.92488 0.00066 0.00000 0.00828 0.00812 1.93300 A14 1.96160 0.00054 0.00000 0.01085 0.01108 1.97268 A15 1.94537 0.00034 0.00000 -0.03185 -0.03245 1.91292 A16 0.70780 -0.00029 0.00000 -0.02499 -0.02451 0.68330 A17 2.09986 -0.00009 0.00000 0.01983 0.01933 2.11919 A18 2.38790 0.00016 0.00000 0.05319 0.05315 2.44105 A19 0.62331 0.00016 0.00000 0.01212 0.01181 0.63513 A20 1.85710 -0.00043 0.00000 -0.00207 -0.00213 1.85497 A21 1.85233 0.00067 0.00000 0.00752 0.00729 1.85962 A22 2.10185 0.00074 0.00000 0.00689 0.00679 2.10864 A23 2.04219 -0.00051 0.00000 -0.00413 -0.00408 2.03811 A24 2.13900 -0.00022 0.00000 -0.00267 -0.00263 2.13637 A25 2.10635 -0.00006 0.00000 -0.00008 -0.00012 2.10623 A26 2.04090 -0.00006 0.00000 -0.00040 -0.00038 2.04052 A27 2.13593 0.00011 0.00000 0.00049 0.00051 2.13643 A28 1.40098 0.00060 0.00000 0.00841 0.00781 1.40879 A29 1.84833 -0.00007 0.00000 -0.04017 -0.03974 1.80859 A30 1.50749 -0.00041 0.00000 0.02341 0.02371 1.53119 A31 2.12758 -0.00012 0.00000 -0.00055 -0.00077 2.12682 A32 2.13876 -0.00002 0.00000 -0.00491 -0.00505 2.13372 A33 2.01633 0.00013 0.00000 0.00564 0.00598 2.02231 A34 1.97902 -0.00002 0.00000 0.01108 0.01078 1.98980 A35 1.92318 0.00020 0.00000 -0.00113 -0.00066 1.92252 A36 1.88502 -0.00005 0.00000 -0.00178 -0.00179 1.88323 A37 1.91644 -0.00013 0.00000 -0.01164 -0.01192 1.90453 A38 1.90899 0.00003 0.00000 0.00019 0.00028 1.90927 A39 1.84615 -0.00004 0.00000 0.00295 0.00300 1.84915 A40 1.98152 -0.00069 0.00000 0.00251 0.00262 1.98414 A41 1.91837 0.00022 0.00000 -0.00337 -0.00345 1.91491 A42 1.90301 0.00042 0.00000 0.00559 0.00564 1.90865 A43 1.88930 0.00018 0.00000 -0.00429 -0.00444 1.88486 A44 1.92425 -0.00005 0.00000 -0.00259 -0.00255 1.92170 A45 1.84225 -0.00005 0.00000 0.00200 0.00200 1.84426 A46 1.09504 0.00017 0.00000 0.00088 0.00111 1.09615 A47 1.69969 0.00025 0.00000 0.01894 0.01884 1.71853 A48 1.92216 -0.00036 0.00000 -0.03336 -0.03349 1.88867 A49 1.19805 0.00004 0.00000 0.00145 0.00163 1.19967 A50 1.81091 0.00020 0.00000 0.02689 0.02648 1.83739 A51 1.70674 -0.00017 0.00000 -0.04074 -0.04043 1.66631 A52 2.12562 0.00006 0.00000 0.00294 0.00266 2.12829 A53 2.13805 0.00012 0.00000 -0.00316 -0.00325 2.13480 A54 2.01937 -0.00017 0.00000 -0.00003 0.00024 2.01962 A55 1.44229 0.00010 0.00000 0.02818 0.02799 1.47028 A56 1.76916 -0.00001 0.00000 0.00128 0.00128 1.77045 D1 2.02845 0.00008 0.00000 0.00397 0.00402 2.03246 D2 -2.03310 -0.00004 0.00000 0.00369 0.00372 -2.02938 D3 -0.00189 0.00004 0.00000 0.00140 0.00149 -0.00040 D4 -2.02685 -0.00006 0.00000 0.00707 0.00707 -2.01977 D5 2.03482 -0.00003 0.00000 0.00669 0.00672 2.04154 D6 0.00399 -0.00009 0.00000 0.00764 0.00762 0.01162 D7 -0.08586 0.00043 0.00000 -0.00111 -0.00223 -0.08809 D8 3.08945 0.00056 0.00000 0.00000 -0.00086 3.08859 D9 3.11165 -0.00024 0.00000 0.01495 0.01470 3.12635 D10 0.00377 -0.00011 0.00000 0.01606 0.01607 0.01984 D11 0.18333 -0.00020 0.00000 0.01772 0.01709 0.20042 D12 -2.92454 -0.00007 0.00000 0.01883 0.01846 -2.90609 D13 -0.26717 -0.00077 0.00000 0.04731 0.04605 -0.22112 D14 2.81778 -0.00013 0.00000 0.03084 0.02866 2.84645 D15 -0.00484 0.00013 0.00000 -0.01459 -0.01452 -0.01936 D16 -3.10447 -0.00038 0.00000 -0.00332 -0.00284 -3.10731 D17 2.78028 -0.00018 0.00000 -0.04033 -0.04118 2.73910 D18 1.44014 -0.00067 0.00000 0.01344 0.01271 1.45284 D19 -0.69019 -0.00057 0.00000 0.02023 0.01964 -0.67055 D20 -2.79999 -0.00037 0.00000 0.02305 0.02255 -2.77744 D21 -1.36014 -0.00018 0.00000 0.03760 0.03774 -1.32240 D22 2.79272 -0.00009 0.00000 0.04438 0.04467 2.83739 D23 0.68292 0.00011 0.00000 0.04720 0.04758 0.73050 D24 -0.64428 0.00014 0.00000 -0.06355 -0.06331 -0.70759 D25 0.07630 0.00025 0.00000 -0.04400 -0.04448 0.03182 D26 2.46311 0.00000 0.00000 -0.06472 -0.06476 2.39835 D27 -3.09949 0.00011 0.00000 -0.04517 -0.04593 3.13776 D28 -0.00105 0.00004 0.00000 -0.01055 -0.01069 -0.01174 D29 -3.11792 0.00017 0.00000 -0.00911 -0.00903 -3.12695 D30 2.29827 -0.00005 0.00000 -0.00290 -0.00268 2.29559 D31 0.21927 -0.00005 0.00000 0.00221 0.00234 0.22161 D32 -1.85690 0.00013 0.00000 0.00888 0.00932 -1.84758 D33 1.98301 0.00057 0.00000 -0.03662 -0.03566 1.94735 D34 -0.29558 0.00018 0.00000 -0.00127 -0.00143 -0.29701 D35 -0.26941 0.00051 0.00000 0.06491 0.06525 -0.20416 D36 1.83502 0.00053 0.00000 0.06750 0.06760 1.90262 D37 -2.43186 0.00054 0.00000 0.07742 0.07736 -2.35450 D38 -2.52659 0.00018 0.00000 0.00233 0.00235 -2.52423 D39 -0.42216 0.00019 0.00000 0.00493 0.00471 -0.41746 D40 1.59415 0.00021 0.00000 0.01484 0.01447 1.60861 D41 -0.78149 -0.00003 0.00000 0.02537 0.02590 -0.75559 D42 0.56893 -0.00026 0.00000 -0.00222 -0.00232 0.56661 D43 -0.19302 -0.00017 0.00000 0.02393 0.02422 -0.16880 D44 2.95263 -0.00004 0.00000 0.02274 0.02281 2.97545 D45 2.93083 -0.00012 0.00000 0.02964 0.02991 2.96074 D46 -0.20670 0.00001 0.00000 0.02845 0.02850 -0.17820 D47 -1.45237 -0.00033 0.00000 -0.02866 -0.02877 -1.48114 D48 -1.66024 -0.00016 0.00000 -0.03757 -0.03720 -1.69743 D49 -0.03134 0.00009 0.00000 -0.00470 -0.00466 -0.03600 D50 3.12881 0.00008 0.00000 0.01160 0.01154 3.14035 D51 1.70797 -0.00039 0.00000 -0.03468 -0.03477 1.67320 D52 1.50011 -0.00021 0.00000 -0.04359 -0.04320 1.45691 D53 3.12900 0.00004 0.00000 -0.01072 -0.01066 3.11833 D54 0.00597 0.00003 0.00000 0.00558 0.00553 0.01151 D55 1.78108 0.00018 0.00000 -0.04868 -0.04872 1.73236 D56 -0.01225 -0.00010 0.00000 -0.00641 -0.00661 -0.01886 D57 -3.11795 0.00009 0.00000 -0.01289 -0.01322 -3.13117 D58 -1.36480 0.00004 0.00000 -0.04743 -0.04723 -1.41203 D59 3.12505 -0.00023 0.00000 -0.00515 -0.00512 3.11993 D60 0.01936 -0.00004 0.00000 -0.01163 -0.01173 0.00762 D61 -1.14357 -0.00043 0.00000 -0.01154 -0.01124 -1.15481 D62 1.01242 -0.00045 0.00000 -0.01958 -0.01955 0.99287 D63 3.02119 -0.00042 0.00000 -0.01766 -0.01733 3.00386 D64 0.39757 0.00022 0.00000 -0.02620 -0.02638 0.37118 D65 2.55355 0.00020 0.00000 -0.03425 -0.03469 2.51887 D66 -1.72086 0.00023 0.00000 -0.03233 -0.03246 -1.75332 D67 -2.77756 0.00004 0.00000 -0.02034 -0.02037 -2.79793 D68 -0.62157 0.00002 0.00000 -0.02839 -0.02868 -0.65025 D69 1.38720 0.00004 0.00000 -0.02647 -0.02646 1.36074 D70 -0.57082 -0.00001 0.00000 0.04224 0.04253 -0.52829 D71 1.54805 -0.00008 0.00000 0.03596 0.03609 1.58414 D72 -2.72354 0.00022 0.00000 0.03965 0.03975 -2.68379 D73 -2.73050 -0.00016 0.00000 0.04457 0.04476 -2.68574 D74 -0.61162 -0.00024 0.00000 0.03829 0.03832 -0.57331 D75 1.39998 0.00007 0.00000 0.04198 0.04198 1.44195 D76 1.53410 -0.00006 0.00000 0.04747 0.04767 1.58177 D77 -2.63022 -0.00013 0.00000 0.04120 0.04123 -2.58899 D78 -0.61862 0.00017 0.00000 0.04489 0.04489 -0.57373 D79 -0.73528 0.00022 0.00000 -0.01714 -0.01677 -0.75205 D80 1.45668 0.00026 0.00000 -0.01203 -0.01192 1.44476 D81 -2.76847 0.00021 0.00000 -0.01611 -0.01599 -2.78446 D82 1.50563 0.00028 0.00000 -0.01698 -0.01700 1.48863 D83 1.69346 0.00009 0.00000 -0.01214 -0.01240 1.68106 D84 0.41623 -0.00007 0.00000 -0.02947 -0.02970 0.38653 D85 -2.74274 -0.00006 0.00000 -0.04476 -0.04493 -2.78767 D86 -0.62942 0.00032 0.00000 -0.01124 -0.01112 -0.64054 D87 -0.44158 0.00013 0.00000 -0.00639 -0.00652 -0.44810 D88 -1.71882 -0.00004 0.00000 -0.02373 -0.02382 -1.74264 D89 1.40540 -0.00002 0.00000 -0.03902 -0.03905 1.36635 D90 -2.63652 0.00030 0.00000 -0.00983 -0.00967 -2.64619 D91 -2.44868 0.00011 0.00000 -0.00499 -0.00508 -2.45376 D92 2.55726 -0.00005 0.00000 -0.02232 -0.02237 2.53489 D93 -0.60171 -0.00004 0.00000 -0.03762 -0.03760 -0.63931 D94 -1.77653 0.00048 0.00000 0.00208 0.00216 -1.77437 D95 0.39665 -0.00011 0.00000 0.00016 0.00025 0.39691 D96 2.45686 -0.00011 0.00000 -0.00391 -0.00384 2.45302 Item Value Threshold Converged? Maximum Force 0.002549 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.134418 0.001800 NO RMS Displacement 0.027378 0.001200 NO Predicted change in Energy=-2.796147D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.751894 -0.134263 -0.288924 2 6 0 1.618961 0.706330 -0.200231 3 6 0 1.544303 -0.516684 -0.761009 4 1 0 4.208117 -0.566168 0.610695 5 1 0 0.949484 1.507661 0.021080 6 1 0 0.764589 -1.151553 -1.130173 7 1 0 4.440514 0.176628 -1.084890 8 8 0 2.816374 -1.105195 -0.842284 9 8 0 2.954554 1.019915 0.104413 10 6 0 -1.309556 0.679796 1.440107 11 6 0 -1.170728 -0.768109 1.264930 12 6 0 -1.873541 -1.414248 0.321606 13 6 0 -2.842610 -0.698602 -0.573732 14 6 0 -2.591196 0.815438 -0.685231 15 6 0 -1.986652 1.418173 0.547966 16 1 0 -0.849879 1.112644 2.326296 17 1 0 -0.480796 -1.280886 1.931694 18 1 0 -1.797538 -2.489079 0.175597 19 1 0 -2.826507 -1.144592 -1.587206 20 1 0 -1.909928 1.019826 -1.535657 21 1 0 -2.105684 2.493371 0.654439 22 1 0 -3.541758 1.328365 -0.933267 23 1 0 -3.867399 -0.874738 -0.178530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.294312 0.000000 3 C 2.289666 1.347520 0.000000 4 H 1.097267 2.996762 2.996652 0.000000 5 H 3.262747 1.067384 2.250210 3.907314 0.000000 6 H 3.265972 2.246436 1.071118 3.902715 2.903616 7 H 1.097457 3.004059 2.995600 1.865680 3.896423 8 O 1.457434 2.264432 1.403964 2.082942 3.325310 9 O 1.456912 1.405330 2.258074 2.084083 2.065223 10 C 5.410224 3.356728 3.797498 5.717085 2.793252 11 C 5.200811 3.478941 3.396917 5.422249 3.349864 12 C 5.801433 4.119069 3.695853 6.147306 4.073982 13 C 6.624733 4.692436 4.394676 7.150746 4.427344 14 C 6.426025 4.239405 4.345417 7.058252 3.676202 15 C 6.003445 3.750595 4.233761 6.505129 2.984378 16 H 5.437874 3.555784 4.232999 5.598663 2.950892 17 H 4.915441 3.592090 3.454806 4.923593 3.670442 18 H 6.046250 4.693011 3.991926 6.320980 4.852209 19 H 6.780978 5.011167 4.492310 7.392650 4.886629 20 H 5.911218 3.786119 3.859100 6.674779 3.292059 21 H 6.488884 4.218644 4.938252 7.016180 3.272128 22 H 7.466714 5.249504 5.413123 8.126109 4.595017 23 H 7.655986 5.709675 5.454723 8.119855 5.377549 6 7 8 9 10 6 H 0.000000 7 H 3.908778 0.000000 8 O 2.072403 2.083209 0.000000 9 O 3.321960 2.081743 2.330541 0.000000 10 C 3.776540 6.300166 5.041706 4.481338 0.000000 11 C 3.103063 6.156316 4.522274 4.643467 1.465057 12 C 3.022647 6.661562 4.842050 5.411360 2.440112 13 C 3.677863 7.353313 5.679924 6.084430 2.881976 14 C 3.915140 7.071970 5.740672 5.605416 2.485571 15 C 4.121768 6.746564 5.600825 4.977033 1.341482 16 H 4.436246 6.364007 5.329176 4.406708 1.088113 17 H 3.307982 5.953438 4.312442 4.520428 2.184668 18 H 3.171515 6.899864 4.923353 5.907663 3.446576 19 H 3.620068 7.403212 5.691974 6.400572 3.846318 20 H 3.468766 6.422016 5.228232 5.133518 3.054708 21 H 4.970792 7.158581 6.278257 5.299020 2.130762 22 H 4.973267 8.066360 6.808549 6.585893 3.322089 23 H 4.736830 8.423080 6.720603 7.085817 3.402811 11 12 13 14 15 11 C 0.000000 12 C 1.342125 0.000000 13 C 2.486101 1.500958 0.000000 14 C 2.885911 2.549559 1.538818 0.000000 15 C 2.441229 2.843702 2.543936 1.499846 0.000000 16 H 2.183272 3.384058 3.957494 3.491391 2.132617 17 H 1.087897 2.133051 3.492045 3.961901 3.386329 18 H 2.131027 1.087363 2.204422 3.505817 3.929509 19 H 3.319341 2.150447 1.107382 2.170404 3.439780 20 H 3.403883 3.061938 2.179034 1.108660 2.122747 21 H 3.447331 3.928632 3.498594 2.201339 1.086994 22 H 3.853448 3.446677 2.174090 1.108234 2.149529 23 H 3.060552 2.125248 1.112385 2.177644 3.053269 16 17 18 19 20 16 H 0.000000 17 H 2.453756 0.000000 18 H 4.300695 2.505478 0.000000 19 H 4.931295 4.231264 2.444155 0.000000 20 H 4.005871 4.399798 3.905565 2.351059 0.000000 21 H 2.505705 4.303098 5.014883 4.333513 2.646919 22 H 4.232907 4.938186 4.341055 2.656075 1.766618 23 H 4.396506 4.010870 2.648741 1.772186 3.043495 21 22 23 21 H 0.000000 22 H 2.437285 0.000000 23 H 3.891225 2.351453 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.642778 -0.057466 0.058814 2 6 0 1.496720 0.670518 -0.299436 3 6 0 1.492350 -0.670277 -0.433821 4 1 0 4.024601 -0.153665 1.082998 5 1 0 0.797062 1.469631 -0.405291 6 1 0 0.759055 -1.424622 -0.635158 7 1 0 4.393961 0.009016 -0.738504 8 8 0 2.776209 -1.196028 -0.218402 9 8 0 2.794679 1.125132 -0.010332 10 6 0 -1.564774 1.046570 1.024747 11 6 0 -1.386962 -0.372235 1.343754 12 6 0 -1.992608 -1.319905 0.611351 13 6 0 -2.890278 -0.977059 -0.541698 14 6 0 -2.655134 0.428718 -1.121747 15 6 0 -2.172319 1.424950 -0.109842 16 1 0 -1.192672 1.763330 1.753984 17 1 0 -0.750408 -0.609910 2.193360 18 1 0 -1.886141 -2.379516 0.831001 19 1 0 -2.777041 -1.726284 -1.349247 20 1 0 -1.904679 0.376578 -1.936134 21 1 0 -2.318143 2.470174 -0.370220 22 1 0 -3.588360 0.790638 -1.597441 23 1 0 -3.942988 -1.061091 -0.192211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1685663 0.5203566 0.4847337 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 345.5498527709 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001785 0.000490 0.001092 Ang= -0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.587914410931E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9984 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 -0.000123281 0.000087765 -0.000131304 2 6 0.003378293 -0.002476153 -0.005190157 3 6 -0.001868338 0.001532201 0.002481452 4 1 -0.000006773 0.000008932 0.000074885 5 1 -0.001444473 -0.000685241 0.001628642 6 1 0.000888534 0.000669438 0.000404424 7 1 0.000089901 -0.000005033 0.000025677 8 8 -0.000788402 0.000042530 -0.000304686 9 8 -0.000121408 0.000756239 0.001132240 10 6 0.000233479 -0.000761918 0.001317362 11 6 -0.000055016 0.000271702 0.000189775 12 6 0.000909628 0.000776702 -0.000025021 13 6 -0.000710953 -0.001308212 -0.000446365 14 6 -0.000714046 0.000838594 0.000348228 15 6 0.000624688 0.000500202 0.000259869 16 1 -0.000010558 0.000041015 0.000000660 17 1 0.000056226 -0.000015271 0.000022000 18 1 -0.000394345 0.000080319 -0.000116014 19 1 -0.000374635 -0.000470768 -0.000203109 20 1 0.000928682 0.000207488 -0.001442162 21 1 -0.000234767 0.000219439 0.000018104 22 1 -0.000178206 -0.000056792 -0.000038758 23 1 -0.000084231 -0.000253181 -0.000005740 ------------------------------------------------------------------- Cartesian Forces: Max 0.005190157 RMS 0.001062409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002697623 RMS 0.000386984 Search for a saddle point. Step number 60 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 56 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00729 -0.00063 0.00015 0.00244 0.00526 Eigenvalues --- 0.00584 0.00744 0.00871 0.01043 0.01317 Eigenvalues --- 0.01450 0.01505 0.01637 0.01683 0.01843 Eigenvalues --- 0.02167 0.02294 0.02539 0.02646 0.02930 Eigenvalues --- 0.03180 0.03424 0.03971 0.04396 0.04479 Eigenvalues --- 0.04783 0.05582 0.05670 0.05740 0.05926 Eigenvalues --- 0.06720 0.07274 0.08526 0.08839 0.08951 Eigenvalues --- 0.09998 0.10203 0.11299 0.13682 0.18804 Eigenvalues --- 0.20687 0.21636 0.22843 0.23145 0.23632 Eigenvalues --- 0.23959 0.25095 0.25349 0.26243 0.26515 Eigenvalues --- 0.26663 0.27619 0.28485 0.29408 0.30385 Eigenvalues --- 0.31909 0.32399 0.32844 0.39256 0.42132 Eigenvalues --- 0.58266 0.58755 0.67675 Eigenvectors required to have negative eigenvalues: D33 R12 D17 D11 A15 1 0.33457 0.29003 0.24706 -0.21672 -0.20750 D12 D13 D19 D20 D18 1 -0.19308 -0.18448 0.17796 0.17058 0.16738 RFO step: Lambda0=3.647650821D-05 Lambda=-6.31636105D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.613 Iteration 1 RMS(Cart)= 0.03371156 RMS(Int)= 0.00355015 Iteration 2 RMS(Cart)= 0.00415148 RMS(Int)= 0.00041851 Iteration 3 RMS(Cart)= 0.00000799 RMS(Int)= 0.00041846 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07353 0.00006 0.00000 0.00023 0.00023 2.07377 R2 2.07389 0.00004 0.00000 -0.00023 -0.00023 2.07366 R3 2.75415 0.00023 0.00000 0.00280 0.00290 2.75705 R4 2.75317 -0.00012 0.00000 0.00148 0.00158 2.75474 R5 2.54644 -0.00270 0.00000 -0.00627 -0.00601 2.54043 R6 2.01706 0.00058 0.00000 0.00621 0.00665 2.02372 R7 2.65569 0.00002 0.00000 -0.00437 -0.00442 2.65127 R8 7.08760 0.00065 0.00000 -0.00448 -0.00462 7.08297 R9 2.02412 -0.00093 0.00000 -0.00605 -0.00576 2.01836 R10 2.65311 -0.00055 0.00000 0.00213 0.00209 2.65520 R11 5.63966 -0.00030 0.00000 0.04042 0.04096 5.68062 R12 6.22109 -0.00009 0.00000 0.05712 0.05682 6.27791 R13 5.71198 -0.00039 0.00000 -0.02067 -0.02082 5.69116 R14 6.84094 0.00031 0.00000 -0.24633 -0.24639 6.59455 R15 2.76856 -0.00054 0.00000 0.00060 0.00032 2.76887 R16 2.53503 0.00086 0.00000 0.00092 0.00076 2.53580 R17 2.05624 0.00001 0.00000 -0.00021 -0.00021 2.05602 R18 2.53625 0.00023 0.00000 0.00320 0.00310 2.53935 R19 2.05583 0.00006 0.00000 0.00084 0.00084 2.05667 R20 2.83640 0.00018 0.00000 -0.00078 -0.00004 2.83635 R21 2.05482 -0.00009 0.00000 0.00083 0.00083 2.05565 R22 2.90794 0.00120 0.00000 0.00090 0.00074 2.90868 R23 2.09265 0.00011 0.00000 0.00380 0.00367 2.09632 R24 2.10210 0.00012 0.00000 -0.00016 -0.00016 2.10194 R25 2.83430 0.00124 0.00000 0.00141 0.00137 2.83567 R26 2.09506 0.00140 0.00000 0.00411 0.00356 2.09862 R27 2.09426 0.00014 0.00000 0.00043 0.00043 2.09469 R28 2.05412 0.00024 0.00000 0.00161 0.00161 2.05573 A1 2.03225 -0.00003 0.00000 0.00007 0.00007 2.03232 A2 1.89226 -0.00004 0.00000 -0.00067 -0.00076 1.89149 A3 1.89444 0.00001 0.00000 -0.00058 -0.00071 1.89374 A4 1.89243 0.00018 0.00000 0.00052 0.00057 1.89300 A5 1.89104 0.00005 0.00000 -0.00038 -0.00029 1.89074 A6 1.85352 -0.00019 0.00000 0.00117 0.00126 1.85478 A7 2.39339 -0.00082 0.00000 -0.02701 -0.02705 2.36634 A8 1.92345 0.00120 0.00000 0.01506 0.01518 1.93863 A9 1.77421 -0.00054 0.00000 -0.05718 -0.05739 1.71682 A10 1.96451 -0.00034 0.00000 0.01343 0.01303 1.97754 A11 2.54641 -0.00074 0.00000 0.02770 0.02667 2.57308 A12 2.37707 0.00088 0.00000 0.01822 0.01774 2.39481 A13 1.93300 -0.00013 0.00000 -0.01004 -0.01009 1.92291 A14 1.97268 -0.00074 0.00000 -0.00762 -0.00727 1.96541 A15 1.91292 0.00005 0.00000 -0.02372 -0.02402 1.88890 A16 0.68330 0.00040 0.00000 -0.00701 -0.00700 0.67629 A17 2.11919 0.00023 0.00000 0.00878 0.00845 2.12764 A18 2.44105 0.00039 0.00000 0.05265 0.05318 2.49423 A19 0.63513 0.00007 0.00000 0.02397 0.02370 0.65882 A20 1.85497 0.00003 0.00000 0.00266 0.00257 1.85753 A21 1.85962 -0.00090 0.00000 -0.00879 -0.00892 1.85070 A22 2.10864 -0.00028 0.00000 -0.00613 -0.00607 2.10257 A23 2.03811 0.00018 0.00000 0.00442 0.00439 2.04250 A24 2.13637 0.00010 0.00000 0.00171 0.00168 2.13805 A25 2.10623 0.00029 0.00000 0.00376 0.00393 2.11016 A26 2.04052 -0.00015 0.00000 -0.00031 -0.00040 2.04012 A27 2.13643 -0.00014 0.00000 -0.00346 -0.00355 2.13289 A28 1.40879 -0.00015 0.00000 0.01418 0.01389 1.42268 A29 1.80859 0.00000 0.00000 -0.06593 -0.06549 1.74310 A30 1.53119 0.00026 0.00000 0.05806 0.05810 1.58930 A31 2.12682 0.00058 0.00000 0.00762 0.00716 2.13398 A32 2.13372 -0.00014 0.00000 0.00340 0.00234 2.13606 A33 2.02231 -0.00045 0.00000 -0.01124 -0.00975 2.01256 A34 1.98980 -0.00058 0.00000 0.00216 0.00158 1.99138 A35 1.92252 0.00022 0.00000 -0.00180 -0.00098 1.92154 A36 1.88323 -0.00003 0.00000 -0.00010 -0.00016 1.88306 A37 1.90453 0.00018 0.00000 0.00162 0.00106 1.90558 A38 1.90927 0.00039 0.00000 0.00218 0.00257 1.91184 A39 1.84915 -0.00014 0.00000 -0.00456 -0.00452 1.84463 A40 1.98414 -0.00009 0.00000 0.00928 0.00920 1.99334 A41 1.91491 0.00000 0.00000 0.00390 0.00361 1.91852 A42 1.90865 -0.00002 0.00000 -0.00666 -0.00638 1.90226 A43 1.88486 0.00000 0.00000 -0.00602 -0.00588 1.87898 A44 1.92170 0.00014 0.00000 -0.00046 -0.00047 1.92124 A45 1.84426 -0.00002 0.00000 -0.00065 -0.00071 1.84354 A46 1.09615 0.00019 0.00000 0.02496 0.02509 1.12124 A47 1.71853 -0.00015 0.00000 0.00645 0.00614 1.72467 A48 1.88867 0.00009 0.00000 -0.02220 -0.02224 1.86643 A49 1.19967 0.00014 0.00000 0.02793 0.02787 1.22755 A50 1.83739 -0.00016 0.00000 0.01047 0.01014 1.84752 A51 1.66631 0.00012 0.00000 -0.03008 -0.02998 1.63634 A52 2.12829 0.00008 0.00000 0.00846 0.00814 2.13643 A53 2.13480 -0.00003 0.00000 0.00301 0.00319 2.13800 A54 2.01962 -0.00005 0.00000 -0.01131 -0.01118 2.00844 A55 1.47028 -0.00029 0.00000 0.03194 0.03127 1.50155 A56 1.77045 -0.00024 0.00000 0.00257 0.00271 1.77316 D1 2.03246 -0.00015 0.00000 -0.00987 -0.00978 2.02269 D2 -2.02938 -0.00009 0.00000 -0.00989 -0.00982 -2.03920 D3 -0.00040 -0.00004 0.00000 -0.00947 -0.00923 -0.00963 D4 -2.01977 -0.00005 0.00000 0.00678 0.00674 -2.01303 D5 2.04154 -0.00006 0.00000 0.00734 0.00732 2.04886 D6 0.01162 -0.00019 0.00000 0.00632 0.00616 0.01777 D7 -0.08809 0.00054 0.00000 0.04727 0.04658 -0.04151 D8 3.08859 0.00047 0.00000 0.02490 0.02404 3.11262 D9 3.12635 -0.00031 0.00000 0.01692 0.01732 -3.13951 D10 0.01984 -0.00038 0.00000 -0.00544 -0.00521 0.01462 D11 0.20042 0.00005 0.00000 0.05032 0.04926 0.24969 D12 -2.90609 -0.00001 0.00000 0.02796 0.02673 -2.87936 D13 -0.22112 -0.00095 0.00000 0.00397 0.00302 -0.21810 D14 2.84645 -0.00004 0.00000 0.03481 0.03275 2.87920 D15 -0.01936 0.00034 0.00000 -0.00088 -0.00090 -0.02025 D16 -3.10731 -0.00024 0.00000 -0.02134 -0.02132 -3.12863 D17 2.73910 0.00006 0.00000 -0.08356 -0.08496 2.65414 D18 1.45284 0.00006 0.00000 0.00254 0.00268 1.45553 D19 -0.67055 -0.00008 0.00000 -0.00021 -0.00021 -0.67075 D20 -2.77744 0.00001 0.00000 0.01755 0.01741 -2.76003 D21 -1.32240 0.00011 0.00000 0.07459 0.07505 -1.24735 D22 2.83739 -0.00003 0.00000 0.07185 0.07216 2.90955 D23 0.73050 0.00006 0.00000 0.08961 0.08978 0.82028 D24 -0.70759 -0.00015 0.00000 -0.09918 -0.09907 -0.80666 D25 0.03182 0.00005 0.00000 -0.07199 -0.07293 -0.04111 D26 2.39835 -0.00007 0.00000 -0.07648 -0.07618 2.32218 D27 3.13776 0.00013 0.00000 -0.04928 -0.05003 3.08773 D28 -0.01174 0.00026 0.00000 0.00948 0.00914 -0.00259 D29 -3.12695 0.00018 0.00000 -0.00792 -0.00801 -3.13496 D30 2.29559 0.00018 0.00000 0.00985 0.01013 2.30573 D31 0.22161 0.00003 0.00000 0.00108 0.00106 0.22266 D32 -1.84758 0.00008 0.00000 0.02138 0.02128 -1.82630 D33 1.94735 0.00042 0.00000 -0.03148 -0.03097 1.91638 D34 -0.29701 0.00003 0.00000 -0.00030 -0.00037 -0.29738 D35 -0.20416 -0.00018 0.00000 0.05875 0.05865 -0.14551 D36 1.90262 0.00039 0.00000 0.07226 0.07179 1.97441 D37 -2.35450 -0.00001 0.00000 0.07030 0.06906 -2.28544 D38 -2.52423 -0.00054 0.00000 -0.01127 -0.01150 -2.53574 D39 -0.41746 0.00003 0.00000 0.00224 0.00163 -0.41582 D40 1.60861 -0.00036 0.00000 0.00028 -0.00109 1.60752 D41 -0.75559 0.00001 0.00000 0.03533 0.03547 -0.72012 D42 0.56661 -0.00002 0.00000 0.00357 0.00352 0.57013 D43 -0.16880 -0.00004 0.00000 0.01770 0.01795 -0.15085 D44 2.97545 -0.00014 0.00000 0.02093 0.02099 2.99644 D45 2.96074 0.00009 0.00000 0.01802 0.01826 2.97900 D46 -0.17820 -0.00001 0.00000 0.02126 0.02130 -0.15690 D47 -1.48114 0.00024 0.00000 -0.02153 -0.02141 -1.50255 D48 -1.69743 0.00026 0.00000 -0.02724 -0.02709 -1.72453 D49 -0.03600 0.00012 0.00000 -0.00075 -0.00068 -0.03669 D50 3.14035 0.00000 0.00000 -0.00667 -0.00676 3.13359 D51 1.67320 0.00010 0.00000 -0.02189 -0.02176 1.65144 D52 1.45691 0.00013 0.00000 -0.02759 -0.02744 1.42947 D53 3.11833 -0.00001 0.00000 -0.00111 -0.00103 3.11731 D54 0.01151 -0.00013 0.00000 -0.00702 -0.00711 0.00439 D55 1.73236 -0.00026 0.00000 -0.06446 -0.06450 1.66786 D56 -0.01886 -0.00013 0.00000 0.00510 0.00489 -0.01397 D57 -3.13117 -0.00002 0.00000 0.01437 0.01408 -3.11709 D58 -1.41203 -0.00016 0.00000 -0.06787 -0.06770 -1.47973 D59 3.11993 -0.00003 0.00000 0.00169 0.00170 3.12162 D60 0.00762 0.00009 0.00000 0.01096 0.01088 0.01851 D61 -1.15481 0.00016 0.00000 -0.01921 -0.01851 -1.17332 D62 0.99287 0.00013 0.00000 -0.01690 -0.01673 0.97614 D63 3.00386 0.00006 0.00000 -0.02333 -0.02271 2.98116 D64 0.37118 0.00009 0.00000 -0.04089 -0.04104 0.33015 D65 2.51887 0.00007 0.00000 -0.03858 -0.03925 2.47962 D66 -1.75332 0.00000 0.00000 -0.04501 -0.04524 -1.79856 D67 -2.79793 -0.00001 0.00000 -0.04939 -0.04945 -2.84739 D68 -0.65025 -0.00003 0.00000 -0.04708 -0.04767 -0.69792 D69 1.36074 -0.00010 0.00000 -0.05351 -0.05365 1.30709 D70 -0.52829 0.00019 0.00000 0.05394 0.05421 -0.47408 D71 1.58414 0.00013 0.00000 0.05535 0.05559 1.63973 D72 -2.68379 0.00009 0.00000 0.05299 0.05314 -2.63064 D73 -2.68574 0.00019 0.00000 0.05351 0.05355 -2.63219 D74 -0.57331 0.00012 0.00000 0.05492 0.05493 -0.51838 D75 1.44195 0.00008 0.00000 0.05256 0.05248 1.49444 D76 1.58177 0.00005 0.00000 0.05686 0.05695 1.63872 D77 -2.58899 -0.00002 0.00000 0.05827 0.05834 -2.53066 D78 -0.57373 -0.00006 0.00000 0.05591 0.05589 -0.51784 D79 -0.75205 0.00000 0.00000 -0.03192 -0.03175 -0.78380 D80 1.44476 -0.00046 0.00000 -0.02929 -0.02968 1.41508 D81 -2.78446 0.00000 0.00000 -0.02839 -0.02859 -2.81305 D82 1.48863 0.00000 0.00000 -0.00147 -0.00173 1.48690 D83 1.68106 -0.00004 0.00000 0.00604 0.00567 1.68673 D84 0.38653 -0.00012 0.00000 -0.03388 -0.03430 0.35223 D85 -2.78767 -0.00001 0.00000 -0.02809 -0.02840 -2.81607 D86 -0.64054 0.00006 0.00000 -0.00819 -0.00813 -0.64867 D87 -0.44810 0.00003 0.00000 -0.00069 -0.00073 -0.44883 D88 -1.74264 -0.00006 0.00000 -0.04061 -0.04070 -1.78333 D89 1.36635 0.00006 0.00000 -0.03482 -0.03480 1.33155 D90 -2.64619 0.00001 0.00000 -0.00384 -0.00380 -2.64999 D91 -2.45376 -0.00002 0.00000 0.00367 0.00360 -2.45016 D92 2.53489 -0.00010 0.00000 -0.03625 -0.03636 2.49853 D93 -0.63931 0.00001 0.00000 -0.03046 -0.03046 -0.66977 D94 -1.77437 0.00007 0.00000 -0.01126 -0.01093 -1.78530 D95 0.39691 -0.00004 0.00000 -0.00123 -0.00109 0.39582 D96 2.45302 0.00011 0.00000 -0.00504 -0.00485 2.44817 Item Value Threshold Converged? Maximum Force 0.002698 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.169487 0.001800 NO RMS Displacement 0.035825 0.001200 NO Predicted change in Energy=-2.070062D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.731374 -0.159499 -0.293217 2 6 0 1.640723 0.760864 -0.218626 3 6 0 1.507918 -0.456544 -0.773176 4 1 0 4.160567 -0.608646 0.611398 5 1 0 0.981745 1.573811 0.008758 6 1 0 0.714881 -1.061864 -1.154555 7 1 0 4.439665 0.119389 -1.083591 8 8 0 2.758598 -1.091932 -0.852560 9 8 0 2.982169 1.030257 0.091750 10 6 0 -1.302940 0.675682 1.456328 11 6 0 -1.181051 -0.775623 1.295887 12 6 0 -1.872100 -1.425190 0.343928 13 6 0 -2.811252 -0.717181 -0.588553 14 6 0 -2.579403 0.801693 -0.680373 15 6 0 -1.970386 1.406725 0.550377 16 1 0 -0.841847 1.116082 2.337909 17 1 0 -0.514191 -1.292572 1.983308 18 1 0 -1.817055 -2.504249 0.217778 19 1 0 -2.744365 -1.158162 -1.604262 20 1 0 -1.909122 1.031171 -1.535574 21 1 0 -2.087388 2.484494 0.640556 22 1 0 -3.541751 1.300077 -0.913152 23 1 0 -3.849773 -0.914756 -0.242651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.285488 0.000000 3 C 2.293983 1.344339 0.000000 4 H 1.097391 2.985651 2.996119 0.000000 5 H 3.264355 1.070905 2.238442 3.902717 0.000000 6 H 3.264261 2.248441 1.068068 3.898301 2.893319 7 H 1.097336 2.998955 3.003864 1.865722 3.907144 8 O 1.458969 2.254855 1.405069 2.083808 3.317417 9 O 1.457747 1.402991 2.265412 2.084384 2.074617 10 C 5.394697 3.387902 3.762120 5.675677 2.849891 11 C 5.199691 3.552035 3.407842 5.387884 3.442997 12 C 5.779866 4.175551 3.689271 6.093550 4.153405 13 C 6.572990 4.705480 4.330964 7.075162 4.471269 14 C 6.395287 4.245509 4.277613 7.006064 3.708483 15 C 5.972837 3.748148 4.161991 6.453993 3.006052 16 H 5.428101 3.581230 4.203974 5.565938 2.993317 17 H 4.948864 3.702536 3.519386 4.919681 3.788512 18 H 6.045166 4.775735 4.028713 6.283328 4.950509 19 H 6.682168 4.983136 4.389177 7.272496 4.893813 20 H 5.897147 3.795894 3.804038 6.643765 3.322128 21 H 6.459150 4.196177 4.855365 6.971750 3.263141 22 H 7.443993 5.256535 5.348315 8.080420 4.624594 23 H 7.618843 5.740542 5.403357 8.061554 5.440564 6 7 8 9 10 6 H 0.000000 7 H 3.908249 0.000000 8 O 2.066128 2.084865 0.000000 9 O 3.327287 2.082162 2.333536 0.000000 10 C 3.729260 6.303821 4.995149 4.511092 0.000000 11 C 3.111456 6.168907 4.498523 4.695056 1.465225 12 C 3.011632 6.652963 4.794373 5.445800 2.444389 13 C 3.587866 7.315785 5.588682 6.089341 2.897690 14 C 3.814447 7.063671 5.666544 5.619565 2.492134 15 C 4.026337 6.739128 5.529450 4.987973 1.341885 16 H 4.400472 6.371376 5.293167 4.435729 1.088000 17 H 3.377874 5.995015 4.335153 4.604136 2.184916 18 H 3.220943 6.908226 4.906818 5.961641 3.451127 19 H 3.489683 7.315293 5.554461 6.360725 3.848104 20 H 3.378071 6.429831 5.173170 5.154892 3.073321 21 H 4.863310 7.153238 6.205142 5.302490 2.133692 22 H 4.874009 8.070073 6.739420 6.606373 3.319124 23 H 4.657175 8.395917 6.638821 7.111282 3.449983 11 12 13 14 15 11 C 0.000000 12 C 1.343767 0.000000 13 C 2.492405 1.500934 0.000000 14 C 2.889450 2.551172 1.539209 0.000000 15 C 2.437515 2.841131 2.552488 1.500571 0.000000 16 H 2.186188 3.390493 3.975373 3.496852 2.133857 17 H 1.088341 2.132855 3.496002 3.968154 3.385262 18 H 2.134237 1.087802 2.198229 3.509573 3.928085 19 H 3.316798 2.151184 1.109326 2.172974 3.438046 20 H 3.436824 3.093155 2.183442 1.110543 2.120374 21 H 3.446631 3.926826 3.505054 2.195165 1.087845 22 H 3.842042 3.434394 2.169867 1.108461 2.149996 23 H 3.083591 2.125043 1.112299 2.179825 3.090350 16 17 18 19 20 16 H 0.000000 17 H 2.456565 0.000000 18 H 4.307294 2.506534 0.000000 19 H 4.932796 4.226393 2.447791 0.000000 20 H 4.018726 4.441637 3.947393 2.344255 0.000000 21 H 2.510963 4.306293 5.013918 4.328946 2.622873 22 H 4.229981 4.927213 4.327410 2.675144 1.767823 23 H 4.453225 4.027871 2.621149 1.770638 3.037171 21 22 23 21 H 0.000000 22 H 2.435575 0.000000 23 H 3.929498 2.334509 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.623374 -0.109533 0.083092 2 6 0 1.526650 0.705298 -0.320954 3 6 0 1.456148 -0.630004 -0.459680 4 1 0 3.971579 -0.226470 1.117184 5 1 0 0.842395 1.522386 -0.425835 6 1 0 0.706903 -1.355724 -0.689312 7 1 0 4.398803 -0.073430 -0.692506 8 8 0 2.714406 -1.208873 -0.223211 9 8 0 2.831460 1.111312 -0.003140 10 6 0 -1.557608 1.052208 1.037311 11 6 0 -1.408650 -0.367606 1.367193 12 6 0 -2.003518 -1.315167 0.622900 13 6 0 -2.859235 -0.981814 -0.564293 14 6 0 -2.633383 0.434113 -1.124031 15 6 0 -2.145422 1.426265 -0.109516 16 1 0 -1.183396 1.770469 1.763816 17 1 0 -0.803234 -0.609603 2.238626 18 1 0 -1.927564 -2.374381 0.858716 19 1 0 -2.695391 -1.723708 -1.372595 20 1 0 -1.889406 0.401139 -1.947873 21 1 0 -2.279751 2.470302 -0.384013 22 1 0 -3.574641 0.793792 -1.585929 23 1 0 -3.923359 -1.096843 -0.261607 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1417621 0.5238252 0.4888265 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 345.6133694804 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001597 0.001235 0.003009 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.587642602722E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9984 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 -0.000042419 -0.000574319 -0.000388337 2 6 -0.002875532 0.003021184 -0.002134114 3 6 0.002765465 -0.000693819 0.000825601 4 1 -0.000015836 -0.000029698 -0.000028382 5 1 0.000699444 -0.000587717 0.001366830 6 1 -0.000873710 0.000277715 0.000540109 7 1 -0.000046287 -0.000125041 -0.000032742 8 8 0.001051490 -0.000523432 -0.000204205 9 8 -0.000803275 -0.000873190 0.000281147 10 6 -0.000583205 -0.001168694 -0.000679069 11 6 -0.000909192 -0.000873227 -0.000942215 12 6 0.001031564 0.001557843 0.001293617 13 6 0.000266779 -0.000934433 -0.000353676 14 6 -0.000144843 0.000688107 -0.000036436 15 6 -0.000211276 0.000745571 0.000289363 16 1 -0.000102622 -0.000175442 -0.000143046 17 1 -0.000059972 0.000100227 -0.000113906 18 1 0.000475735 0.000197112 0.000107290 19 1 -0.000145126 -0.000044131 0.000580241 20 1 0.000247928 -0.000419144 -0.000904722 21 1 0.000289639 -0.000010184 0.000488261 22 1 -0.000000385 0.000407246 0.000079212 23 1 -0.000014363 0.000037466 0.000109176 ------------------------------------------------------------------- Cartesian Forces: Max 0.003021184 RMS 0.000871067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002238840 RMS 0.000360566 Search for a saddle point. Step number 61 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00728 -0.00057 0.00024 0.00241 0.00529 Eigenvalues --- 0.00586 0.00751 0.00870 0.01047 0.01313 Eigenvalues --- 0.01457 0.01514 0.01649 0.01682 0.01842 Eigenvalues --- 0.02167 0.02296 0.02547 0.02657 0.02940 Eigenvalues --- 0.03193 0.03471 0.03996 0.04414 0.04521 Eigenvalues --- 0.04811 0.05591 0.05670 0.05747 0.05977 Eigenvalues --- 0.06817 0.07276 0.08526 0.08862 0.09004 Eigenvalues --- 0.10003 0.10201 0.11351 0.13874 0.18986 Eigenvalues --- 0.20730 0.21681 0.22827 0.23218 0.23695 Eigenvalues --- 0.23969 0.25096 0.25353 0.26250 0.26528 Eigenvalues --- 0.26676 0.27622 0.28507 0.29480 0.30464 Eigenvalues --- 0.32004 0.32456 0.32991 0.39284 0.42147 Eigenvalues --- 0.58387 0.58782 0.67731 Eigenvectors required to have negative eigenvalues: D33 R12 D17 A15 D11 1 0.32708 0.30406 0.22952 -0.21395 -0.21122 D12 D13 D19 D20 R14 1 -0.18776 -0.17392 0.17345 0.16942 -0.16702 RFO step: Lambda0=2.764326392D-05 Lambda=-6.20297069D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.02757699 RMS(Int)= 0.00241278 Iteration 2 RMS(Cart)= 0.00269327 RMS(Int)= 0.00018317 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00018314 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07377 -0.00002 0.00000 -0.00004 -0.00004 2.07373 R2 2.07366 -0.00004 0.00000 0.00003 0.00003 2.07369 R3 2.75705 -0.00078 0.00000 -0.00249 -0.00258 2.75447 R4 2.75474 0.00074 0.00000 -0.00028 -0.00032 2.75442 R5 2.54043 0.00031 0.00000 0.00139 0.00146 2.54189 R6 2.02372 -0.00053 0.00000 -0.00383 -0.00376 2.01996 R7 2.65127 -0.00039 0.00000 0.00348 0.00356 2.65482 R8 7.08297 -0.00032 0.00000 -0.08267 -0.08269 7.00029 R9 2.01836 0.00018 0.00000 0.00137 0.00122 2.01958 R10 2.65520 0.00067 0.00000 -0.00180 -0.00181 2.65338 R11 5.68062 0.00011 0.00000 -0.05250 -0.05228 5.62834 R12 6.27791 0.00018 0.00000 -0.09456 -0.09454 6.18337 R13 5.69116 0.00004 0.00000 -0.04669 -0.04660 5.64456 R14 6.59455 -0.00001 0.00000 -0.23601 -0.23640 6.35814 R15 2.76887 -0.00055 0.00000 -0.00276 -0.00262 2.76625 R16 2.53580 -0.00014 0.00000 -0.00039 -0.00038 2.53541 R17 2.05602 -0.00023 0.00000 0.00027 0.00027 2.05629 R18 2.53935 -0.00224 0.00000 -0.00345 -0.00331 2.53604 R19 2.05667 -0.00016 0.00000 -0.00041 -0.00041 2.05625 R20 2.83635 0.00006 0.00000 0.00046 0.00068 2.83703 R21 2.05565 -0.00018 0.00000 0.00030 0.00030 2.05595 R22 2.90868 0.00071 0.00000 0.00350 0.00332 2.91200 R23 2.09632 -0.00054 0.00000 -0.00174 -0.00159 2.09473 R24 2.10194 0.00004 0.00000 0.00017 0.00017 2.10211 R25 2.83567 -0.00006 0.00000 0.00103 0.00098 2.83665 R26 2.09862 0.00058 0.00000 -0.00009 -0.00014 2.09848 R27 2.09469 0.00017 0.00000 0.00088 0.00088 2.09557 R28 2.05573 0.00000 0.00000 -0.00040 -0.00040 2.05533 A1 2.03232 0.00001 0.00000 0.00001 0.00001 2.03233 A2 1.89149 -0.00013 0.00000 0.00037 0.00039 1.89188 A3 1.89374 -0.00001 0.00000 -0.00049 -0.00044 1.89330 A4 1.89300 -0.00004 0.00000 -0.00014 -0.00013 1.89287 A5 1.89074 0.00012 0.00000 0.00083 0.00081 1.89156 A6 1.85478 0.00006 0.00000 -0.00065 -0.00071 1.85406 A7 2.36634 0.00113 0.00000 0.02280 0.02256 2.38890 A8 1.93863 -0.00131 0.00000 -0.01188 -0.01215 1.92648 A9 1.71682 0.00087 0.00000 0.00461 0.00433 1.72114 A10 1.97754 0.00020 0.00000 -0.00997 -0.00980 1.96774 A11 2.57308 0.00033 0.00000 -0.00596 -0.00629 2.56679 A12 2.39481 -0.00117 0.00000 -0.01675 -0.01693 2.37787 A13 1.92291 0.00117 0.00000 0.00974 0.00993 1.93284 A14 1.96541 -0.00001 0.00000 0.00707 0.00705 1.97246 A15 1.88890 -0.00035 0.00000 -0.03090 -0.03091 1.85799 A16 0.67629 0.00015 0.00000 0.01206 0.01213 0.68842 A17 2.12764 0.00017 0.00000 -0.00947 -0.00978 2.11785 A18 2.49423 0.00028 0.00000 0.02195 0.02220 2.51643 A19 0.65882 -0.00007 0.00000 0.02218 0.02217 0.68100 A20 1.85753 -0.00069 0.00000 -0.00336 -0.00341 1.85413 A21 1.85070 0.00078 0.00000 0.00629 0.00646 1.85716 A22 2.10257 0.00061 0.00000 0.00662 0.00634 2.10891 A23 2.04250 -0.00039 0.00000 -0.00323 -0.00310 2.03940 A24 2.13805 -0.00022 0.00000 -0.00332 -0.00319 2.13486 A25 2.11016 -0.00004 0.00000 -0.00144 -0.00156 2.10860 A26 2.04012 0.00000 0.00000 0.00012 0.00018 2.04030 A27 2.13289 0.00005 0.00000 0.00133 0.00139 2.13428 A28 1.42268 0.00029 0.00000 0.04056 0.04049 1.46317 A29 1.74310 0.00006 0.00000 -0.05084 -0.05076 1.69234 A30 1.58930 -0.00031 0.00000 0.00488 0.00524 1.59454 A31 2.13398 0.00025 0.00000 0.00128 0.00158 2.13555 A32 2.13606 -0.00028 0.00000 -0.00795 -0.00821 2.12785 A33 2.01256 0.00002 0.00000 0.00672 0.00668 2.01924 A34 1.99138 0.00005 0.00000 0.00321 0.00278 1.99416 A35 1.92154 -0.00005 0.00000 -0.00060 -0.00009 1.92145 A36 1.88306 0.00000 0.00000 -0.00013 -0.00008 1.88299 A37 1.90558 0.00007 0.00000 -0.00139 -0.00159 1.90399 A38 1.91184 -0.00005 0.00000 -0.00111 -0.00091 1.91093 A39 1.84463 -0.00003 0.00000 -0.00022 -0.00034 1.84429 A40 1.99334 -0.00056 0.00000 0.00250 0.00260 1.99594 A41 1.91852 -0.00001 0.00000 -0.00699 -0.00705 1.91147 A42 1.90226 0.00045 0.00000 0.00244 0.00240 1.90467 A43 1.87898 0.00038 0.00000 0.00880 0.00874 1.88773 A44 1.92124 -0.00013 0.00000 -0.00631 -0.00629 1.91495 A45 1.84354 -0.00011 0.00000 -0.00072 -0.00069 1.84286 A46 1.12124 0.00008 0.00000 0.03398 0.03400 1.15524 A47 1.72467 -0.00019 0.00000 -0.02348 -0.02349 1.70118 A48 1.86643 -0.00008 0.00000 -0.01567 -0.01561 1.85082 A49 1.22755 0.00004 0.00000 0.03432 0.03438 1.26193 A50 1.84752 -0.00013 0.00000 -0.01881 -0.01882 1.82871 A51 1.63634 -0.00003 0.00000 -0.02164 -0.02160 1.61474 A52 2.13643 -0.00038 0.00000 -0.00254 -0.00235 2.13408 A53 2.13800 0.00007 0.00000 -0.00379 -0.00353 2.13447 A54 2.00844 0.00031 0.00000 0.00625 0.00579 2.01422 A55 1.50155 0.00017 0.00000 0.03117 0.03091 1.53246 A56 1.77316 -0.00037 0.00000 0.00061 0.00061 1.77377 D1 2.02269 0.00002 0.00000 0.00152 0.00148 2.02416 D2 -2.03920 -0.00008 0.00000 0.00168 0.00166 -2.03754 D3 -0.00963 0.00007 0.00000 0.00224 0.00217 -0.00746 D4 -2.01303 -0.00006 0.00000 -0.00487 -0.00487 -2.01790 D5 2.04886 -0.00015 0.00000 -0.00511 -0.00513 2.04374 D6 0.01777 -0.00019 0.00000 -0.00502 -0.00501 0.01277 D7 -0.04151 0.00015 0.00000 0.03194 0.03188 -0.00964 D8 3.11262 0.00029 0.00000 0.02495 0.02519 3.13781 D9 -3.13951 -0.00038 0.00000 0.00182 0.00147 -3.13805 D10 0.01462 -0.00024 0.00000 -0.00518 -0.00523 0.00940 D11 0.24969 -0.00025 0.00000 0.03130 0.03104 0.28073 D12 -2.87936 -0.00012 0.00000 0.02431 0.02435 -2.85501 D13 -0.21810 -0.00069 0.00000 -0.01125 -0.01163 -0.22974 D14 2.87920 -0.00018 0.00000 0.01934 0.01926 2.89846 D15 -0.02025 0.00028 0.00000 0.00643 0.00643 -0.01383 D16 -3.12863 -0.00016 0.00000 -0.01743 -0.01702 3.13753 D17 2.65414 -0.00016 0.00000 -0.04736 -0.04728 2.60686 D18 1.45553 -0.00077 0.00000 -0.00511 -0.00551 1.45002 D19 -0.67075 -0.00042 0.00000 -0.00937 -0.00954 -0.68029 D20 -2.76003 -0.00066 0.00000 -0.00044 -0.00081 -2.76084 D21 -1.24735 -0.00006 0.00000 0.04739 0.04715 -1.20020 D22 2.90955 0.00029 0.00000 0.04313 0.04312 2.95267 D23 0.82028 0.00005 0.00000 0.05207 0.05185 0.87213 D24 -0.80666 0.00027 0.00000 -0.05432 -0.05370 -0.86036 D25 -0.04111 0.00021 0.00000 -0.03848 -0.03875 -0.07986 D26 2.32218 0.00014 0.00000 -0.04720 -0.04689 2.27529 D27 3.08773 0.00008 0.00000 -0.03137 -0.03194 3.05579 D28 -0.00259 0.00010 0.00000 0.00161 0.00170 -0.00089 D29 -3.13496 0.00021 0.00000 -0.00334 -0.00313 -3.13808 D30 2.30573 -0.00038 0.00000 0.00196 0.00186 2.30758 D31 0.22266 -0.00001 0.00000 -0.00431 -0.00428 0.21839 D32 -1.82630 -0.00031 0.00000 0.00086 0.00069 -1.82561 D33 1.91638 0.00048 0.00000 0.00118 0.00094 1.91732 D34 -0.29738 0.00012 0.00000 0.00404 0.00407 -0.29330 D35 -0.14551 0.00013 0.00000 0.03408 0.03449 -0.11102 D36 1.97441 0.00041 0.00000 0.04343 0.04295 2.01735 D37 -2.28544 0.00038 0.00000 0.04593 0.04579 -2.23965 D38 -2.53574 -0.00018 0.00000 -0.00441 -0.00390 -2.53964 D39 -0.41582 0.00010 0.00000 0.00495 0.00456 -0.41127 D40 1.60752 0.00007 0.00000 0.00744 0.00740 1.61492 D41 -0.72012 0.00025 0.00000 0.01950 0.01987 -0.70025 D42 0.57013 0.00002 0.00000 -0.00226 -0.00226 0.56787 D43 -0.15085 -0.00015 0.00000 0.00794 0.00802 -0.14283 D44 2.99644 -0.00007 0.00000 0.00462 0.00462 3.00106 D45 2.97900 -0.00010 0.00000 0.01388 0.01399 2.99299 D46 -0.15690 -0.00002 0.00000 0.01056 0.01059 -0.14631 D47 -1.50255 0.00001 0.00000 0.01319 0.01326 -1.48929 D48 -1.72453 0.00005 0.00000 0.00902 0.00902 -1.71551 D49 -0.03669 0.00002 0.00000 0.00732 0.00737 -0.02931 D50 3.13359 0.00009 0.00000 0.01087 0.01096 -3.13864 D51 1.65144 -0.00005 0.00000 0.00690 0.00695 1.65840 D52 1.42947 -0.00001 0.00000 0.00273 0.00271 1.43218 D53 3.11731 -0.00003 0.00000 0.00104 0.00107 3.11837 D54 0.00439 0.00004 0.00000 0.00459 0.00466 0.00905 D55 1.66786 0.00020 0.00000 -0.04164 -0.04155 1.62631 D56 -0.01397 -0.00003 0.00000 -0.00638 -0.00650 -0.02047 D57 -3.11709 0.00007 0.00000 -0.00799 -0.00817 -3.12525 D58 -1.47973 0.00011 0.00000 -0.03814 -0.03797 -1.51770 D59 3.12162 -0.00012 0.00000 -0.00288 -0.00292 3.11870 D60 0.01851 -0.00001 0.00000 -0.00449 -0.00459 0.01392 D61 -1.17332 -0.00020 0.00000 -0.02628 -0.02599 -1.19931 D62 0.97614 -0.00012 0.00000 -0.02623 -0.02612 0.95003 D63 2.98116 -0.00017 0.00000 -0.02688 -0.02661 2.95455 D64 0.33015 0.00021 0.00000 -0.00941 -0.00940 0.32074 D65 2.47962 0.00030 0.00000 -0.00936 -0.00953 2.47008 D66 -1.79856 0.00024 0.00000 -0.01002 -0.01002 -1.80858 D67 -2.84739 0.00011 0.00000 -0.00821 -0.00814 -2.85552 D68 -0.69792 0.00020 0.00000 -0.00816 -0.00827 -0.70618 D69 1.30709 0.00014 0.00000 -0.00881 -0.00875 1.29834 D70 -0.47408 -0.00012 0.00000 0.02219 0.02234 -0.45175 D71 1.63973 -0.00002 0.00000 0.03015 0.03023 1.66996 D72 -2.63064 0.00011 0.00000 0.02679 0.02687 -2.60378 D73 -2.63219 -0.00014 0.00000 0.02175 0.02168 -2.61050 D74 -0.51838 -0.00004 0.00000 0.02971 0.02958 -0.48880 D75 1.49444 0.00008 0.00000 0.02635 0.02621 1.52065 D76 1.63872 -0.00012 0.00000 0.02340 0.02347 1.66219 D77 -2.53066 -0.00002 0.00000 0.03136 0.03137 -2.49929 D78 -0.51784 0.00010 0.00000 0.02801 0.02800 -0.48984 D79 -0.78380 0.00009 0.00000 -0.01648 -0.01618 -0.79998 D80 1.41508 0.00017 0.00000 -0.01379 -0.01382 1.40127 D81 -2.81305 0.00013 0.00000 -0.01591 -0.01586 -2.82891 D82 1.48690 0.00001 0.00000 0.00344 0.00336 1.49025 D83 1.68673 -0.00010 0.00000 0.00699 0.00697 1.69370 D84 0.35223 -0.00001 0.00000 -0.02260 -0.02263 0.32960 D85 -2.81607 -0.00008 0.00000 -0.02605 -0.02612 -2.84219 D86 -0.64867 0.00011 0.00000 0.00428 0.00422 -0.64445 D87 -0.44883 0.00000 0.00000 0.00783 0.00783 -0.44100 D88 -1.78333 0.00009 0.00000 -0.02176 -0.02176 -1.80510 D89 1.33155 0.00002 0.00000 -0.02521 -0.02525 1.30630 D90 -2.64999 0.00009 0.00000 0.00358 0.00354 -2.64645 D91 -2.45016 -0.00001 0.00000 0.00713 0.00715 -2.44301 D92 2.49853 0.00007 0.00000 -0.02246 -0.02245 2.47608 D93 -0.66977 0.00001 0.00000 -0.02591 -0.02594 -0.69571 D94 -1.78530 0.00043 0.00000 -0.00654 -0.00666 -1.79196 D95 0.39582 -0.00002 0.00000 -0.00207 -0.00218 0.39364 D96 2.44817 -0.00004 0.00000 -0.00549 -0.00558 2.44259 Item Value Threshold Converged? Maximum Force 0.002239 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.157776 0.001800 NO RMS Displacement 0.029655 0.001200 NO Predicted change in Energy=-1.896083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.694366 -0.169594 -0.300830 2 6 0 1.607294 0.777084 -0.246430 3 6 0 1.476370 -0.443261 -0.796832 4 1 0 4.112969 -0.620826 0.607676 5 1 0 0.965280 1.596761 -0.004504 6 1 0 0.673923 -1.033178 -1.184419 7 1 0 4.410903 0.102231 -1.086235 8 8 0 2.718890 -1.093566 -0.865920 9 8 0 2.951483 1.026088 0.077328 10 6 0 -1.310966 0.672231 1.480569 11 6 0 -1.189075 -0.778815 1.330804 12 6 0 -1.851609 -1.427872 0.360866 13 6 0 -2.764723 -0.722173 -0.599391 14 6 0 -2.544007 0.800782 -0.679814 15 6 0 -1.953015 1.407032 0.559725 16 1 0 -0.863905 1.113883 2.368901 17 1 0 -0.543812 -1.294385 2.039206 18 1 0 -1.785877 -2.507375 0.242499 19 1 0 -2.660873 -1.157609 -1.613467 20 1 0 -1.872561 1.033834 -1.533037 21 1 0 -2.055333 2.486426 0.645685 22 1 0 -3.507977 1.295743 -0.915388 23 1 0 -3.812727 -0.929411 -0.289305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292385 0.000000 3 C 2.289196 1.345111 0.000000 4 H 1.097370 2.993669 2.992629 0.000000 5 H 3.264311 1.068916 2.247373 3.898769 0.000000 6 H 3.263370 2.242332 1.068713 3.899831 2.897183 7 H 1.097349 3.003484 2.998799 1.865719 3.908462 8 O 1.457602 2.262464 1.404110 2.082889 3.324913 9 O 1.457578 1.404873 2.258119 2.083901 2.068179 10 C 5.379163 3.392603 3.768305 5.643847 2.870800 11 C 5.184725 3.567656 3.426957 5.353462 3.473853 12 C 5.725290 4.146643 3.658575 6.023989 4.149309 13 C 6.489554 4.635395 4.254838 6.983547 4.432186 14 C 6.324758 4.173929 4.210080 6.927766 3.661247 15 C 5.926147 3.704392 4.126077 6.396145 2.978389 16 H 5.436231 3.613892 4.233610 5.557014 3.035151 17 H 4.970219 3.760635 3.584503 4.918188 3.848745 18 H 5.982766 4.747666 3.997879 6.203935 4.947101 19 H 6.564164 4.881503 4.277145 7.148885 4.829524 20 H 5.827285 3.718961 3.733517 6.568647 3.272101 21 H 6.403856 4.139149 4.810078 6.906838 3.215331 22 H 7.375543 5.184835 5.280332 8.004485 4.574970 23 H 7.545455 5.682481 5.335586 7.982259 5.412210 6 7 8 9 10 6 H 0.000000 7 H 3.906893 0.000000 8 O 2.070502 2.083597 0.000000 9 O 3.319618 2.082617 2.331684 0.000000 10 C 3.735018 6.297075 4.986360 4.501419 0.000000 11 C 3.140351 6.162635 4.494091 4.687547 1.463838 12 C 2.986972 6.607145 4.744073 5.401112 2.440586 13 C 3.501895 7.239217 5.502634 6.015761 2.895514 14 C 3.738062 7.001709 5.596542 5.551977 2.490817 15 C 3.987162 6.701577 5.487454 4.942867 1.341683 16 H 4.427287 6.386313 5.307854 4.451539 1.088143 17 H 3.455845 6.022302 4.373250 4.631485 2.183617 18 H 3.203118 6.853879 4.849781 5.912294 3.445033 19 H 3.364584 7.202443 5.431830 6.255067 3.839742 20 H 3.298280 6.367843 5.104145 5.085739 3.086740 21 H 4.815156 7.106063 6.155850 5.246315 2.131294 22 H 4.794219 8.010138 6.669716 6.540858 3.310020 23 H 4.576245 8.326311 6.559074 7.050740 3.457820 11 12 13 14 15 11 C 0.000000 12 C 1.342015 0.000000 13 C 2.492293 1.501293 0.000000 14 C 2.893709 2.555255 1.540966 0.000000 15 C 2.440511 2.843678 2.556547 1.501088 0.000000 16 H 2.183046 3.386485 3.974288 3.495059 2.131951 17 H 1.088123 2.131896 3.496007 3.972855 3.387089 18 H 2.128027 1.087961 2.203148 3.517005 3.930794 19 H 3.313368 2.150800 1.108486 2.172708 3.435288 20 H 3.457518 3.106010 2.179727 1.110470 2.127299 21 H 3.446968 3.929930 3.514051 2.199351 1.087635 22 H 3.837509 3.433723 2.173537 1.108927 2.146217 23 H 3.087228 2.125362 1.112391 2.180760 3.104568 16 17 18 19 20 16 H 0.000000 17 H 2.451717 0.000000 18 H 4.299434 2.498445 0.000000 19 H 4.924229 4.224059 2.456033 0.000000 20 H 4.030994 4.466217 3.962348 2.330306 0.000000 21 H 2.504565 4.303618 5.017291 4.330062 2.624930 22 H 4.220278 4.921856 4.332440 2.687719 1.767674 23 H 4.465049 4.030009 2.623148 1.769816 3.027449 21 22 23 21 H 0.000000 22 H 2.442304 0.000000 23 H 3.953553 2.331558 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.592728 -0.112254 0.103643 2 6 0 1.502137 0.713012 -0.347350 3 6 0 1.437506 -0.624625 -0.473342 4 1 0 3.923083 -0.223094 1.144220 5 1 0 0.831922 1.539483 -0.449031 6 1 0 0.682856 -1.341564 -0.715521 7 1 0 4.381244 -0.083573 -0.658980 8 8 0 2.686545 -1.209810 -0.210694 9 8 0 2.805234 1.109603 -0.003374 10 6 0 -1.572140 1.059743 1.044899 11 6 0 -1.422928 -0.353894 1.394453 12 6 0 -1.979997 -1.311762 0.637375 13 6 0 -2.799548 -0.998103 -0.580752 14 6 0 -2.585649 0.422087 -1.139216 15 6 0 -2.126154 1.424970 -0.121201 16 1 0 -1.219500 1.786216 1.774240 17 1 0 -0.846591 -0.581701 2.288854 18 1 0 -1.893124 -2.366742 0.888631 19 1 0 -2.591592 -1.737199 -1.380271 20 1 0 -1.834915 0.390083 -1.956845 21 1 0 -2.246211 2.467716 -0.406189 22 1 0 -3.525874 0.772278 -1.611512 23 1 0 -3.871258 -1.135296 -0.316122 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1132849 0.5328931 0.4979821 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.2418171829 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003261 0.001957 -0.000842 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.588124004741E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-08 -V/T= 0.9984 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 0.000033354 0.000144768 -0.000029138 2 6 0.001646642 -0.000262518 -0.001184321 3 6 -0.000882306 0.000298393 0.000192617 4 1 0.000047717 0.000017269 0.000035294 5 1 -0.000508109 -0.000558224 0.000418728 6 1 -0.000220309 -0.000378382 0.000423787 7 1 0.000005920 0.000001226 0.000001824 8 8 -0.000380627 0.000124110 -0.000252114 9 8 0.000110914 0.000492919 0.000639966 10 6 0.000093029 0.000024014 0.000371384 11 6 -0.000194660 0.000129212 -0.000006224 12 6 0.000122848 0.000403247 -0.000057028 13 6 0.000222832 -0.000470313 0.000269002 14 6 -0.000402918 0.000390556 0.000154100 15 6 0.000347451 -0.000330658 -0.000635790 16 1 -0.000102574 -0.000019750 0.000082507 17 1 0.000077433 -0.000003009 -0.000031562 18 1 -0.000222427 0.000125567 -0.000553661 19 1 -0.000111168 -0.000280229 0.000271385 20 1 0.000479372 0.000177699 -0.000316686 21 1 -0.000252751 -0.000045247 0.000136659 22 1 -0.000004838 -0.000016002 -0.000078790 23 1 0.000095174 0.000035352 0.000148064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001646642 RMS 0.000378102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000607513 RMS 0.000150912 Search for a saddle point. Step number 62 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00719 -0.00083 0.00033 0.00247 0.00532 Eigenvalues --- 0.00587 0.00753 0.00870 0.01048 0.01313 Eigenvalues --- 0.01463 0.01519 0.01667 0.01686 0.01848 Eigenvalues --- 0.02165 0.02298 0.02553 0.02666 0.02953 Eigenvalues --- 0.03206 0.03523 0.04039 0.04436 0.04568 Eigenvalues --- 0.04854 0.05603 0.05670 0.05752 0.06025 Eigenvalues --- 0.06915 0.07279 0.08529 0.08873 0.09057 Eigenvalues --- 0.10030 0.10215 0.11389 0.13973 0.19062 Eigenvalues --- 0.20785 0.21698 0.22811 0.23275 0.23746 Eigenvalues --- 0.23978 0.25098 0.25360 0.26257 0.26535 Eigenvalues --- 0.26686 0.27630 0.28519 0.29542 0.30516 Eigenvalues --- 0.32082 0.32519 0.33110 0.39299 0.42151 Eigenvalues --- 0.58552 0.58805 0.67793 Eigenvectors required to have negative eigenvalues: D33 R12 A15 R14 D17 1 0.32030 0.29023 -0.22242 -0.21834 0.21218 D11 D12 D13 D19 D20 1 -0.20708 -0.18595 -0.17208 0.17132 0.16875 RFO step: Lambda0=2.996238010D-05 Lambda=-8.31407339D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.02543368 RMS(Int)= 0.00018293 Iteration 2 RMS(Cart)= 0.00020096 RMS(Int)= 0.00009359 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07373 0.00004 0.00000 -0.00003 -0.00003 2.07369 R2 2.07369 0.00000 0.00000 -0.00004 -0.00004 2.07365 R3 2.75447 0.00037 0.00000 0.00081 0.00075 2.75522 R4 2.75442 -0.00001 0.00000 0.00035 0.00032 2.75474 R5 2.54189 -0.00023 0.00000 0.00051 0.00054 2.54243 R6 2.01996 -0.00002 0.00000 0.00140 0.00138 2.02134 R7 2.65482 0.00013 0.00000 -0.00200 -0.00195 2.65287 R8 7.00029 0.00027 0.00000 -0.07622 -0.07624 6.92404 R9 2.01958 0.00009 0.00000 -0.00104 -0.00110 2.01848 R10 2.65338 -0.00026 0.00000 0.00083 0.00082 2.65421 R11 5.62834 -0.00008 0.00000 -0.08804 -0.08781 5.54053 R12 6.18337 -0.00002 0.00000 -0.20065 -0.20075 5.98263 R13 5.64456 -0.00025 0.00000 -0.06105 -0.06105 5.58351 R14 6.35814 -0.00016 0.00000 -0.15765 -0.15771 6.20043 R15 2.76625 -0.00020 0.00000 0.00102 0.00101 2.76726 R16 2.53541 0.00010 0.00000 -0.00013 -0.00018 2.53523 R17 2.05629 0.00002 0.00000 -0.00020 -0.00020 2.05609 R18 2.53604 -0.00002 0.00000 0.00168 0.00172 2.53776 R19 2.05625 0.00003 0.00000 0.00014 0.00014 2.05640 R20 2.83703 -0.00054 0.00000 0.00014 0.00021 2.83724 R21 2.05595 -0.00008 0.00000 -0.00024 -0.00024 2.05571 R22 2.91200 0.00025 0.00000 -0.00133 -0.00129 2.91072 R23 2.09473 -0.00021 0.00000 -0.00043 -0.00048 2.09426 R24 2.10211 -0.00005 0.00000 0.00006 0.00006 2.10217 R25 2.83665 -0.00010 0.00000 -0.00113 -0.00113 2.83551 R26 2.09848 0.00047 0.00000 0.00091 0.00087 2.09935 R27 2.09557 0.00001 0.00000 -0.00019 -0.00019 2.09538 R28 2.05533 -0.00001 0.00000 0.00032 0.00032 2.05566 A1 2.03233 -0.00002 0.00000 0.00007 0.00007 2.03240 A2 1.89188 -0.00002 0.00000 0.00047 0.00047 1.89235 A3 1.89330 -0.00002 0.00000 -0.00029 -0.00028 1.89301 A4 1.89287 0.00003 0.00000 -0.00072 -0.00070 1.89217 A5 1.89156 -0.00003 0.00000 -0.00002 -0.00001 1.89154 A6 1.85406 0.00007 0.00000 0.00054 0.00050 1.85457 A7 2.38890 -0.00057 0.00000 -0.01615 -0.01623 2.37267 A8 1.92648 0.00061 0.00000 0.00539 0.00523 1.93171 A9 1.72114 -0.00039 0.00000 -0.00469 -0.00475 1.71640 A10 1.96774 -0.00003 0.00000 0.01089 0.01106 1.97880 A11 2.56679 -0.00024 0.00000 -0.01073 -0.01092 2.55586 A12 2.37787 0.00034 0.00000 0.00824 0.00817 2.38604 A13 1.93284 -0.00033 0.00000 -0.00468 -0.00459 1.92826 A14 1.97246 0.00000 0.00000 -0.00353 -0.00357 1.96889 A15 1.85799 0.00021 0.00000 0.00368 0.00364 1.86162 A16 0.68842 0.00004 0.00000 0.01925 0.01947 0.70789 A17 2.11785 0.00009 0.00000 -0.01273 -0.01280 2.10505 A18 2.51643 0.00007 0.00000 -0.00052 -0.00047 2.51596 A19 0.68100 -0.00009 0.00000 0.01577 0.01590 0.69689 A20 1.85413 0.00013 0.00000 0.00164 0.00162 1.85575 A21 1.85716 -0.00047 0.00000 -0.00281 -0.00272 1.85445 A22 2.10891 -0.00018 0.00000 -0.00404 -0.00418 2.10472 A23 2.03940 0.00008 0.00000 0.00200 0.00207 2.04147 A24 2.13486 0.00010 0.00000 0.00203 0.00210 2.13697 A25 2.10860 0.00005 0.00000 0.00002 -0.00006 2.10854 A26 2.04030 -0.00002 0.00000 0.00031 0.00035 2.04065 A27 2.13428 -0.00002 0.00000 -0.00033 -0.00028 2.13399 A28 1.46317 -0.00007 0.00000 0.02761 0.02764 1.49081 A29 1.69234 0.00006 0.00000 -0.03053 -0.03053 1.66181 A30 1.59454 0.00005 0.00000 0.00134 0.00121 1.59575 A31 2.13555 0.00013 0.00000 0.00072 0.00087 2.13642 A32 2.12785 0.00019 0.00000 0.00301 0.00290 2.13075 A33 2.01924 -0.00032 0.00000 -0.00371 -0.00375 2.01549 A34 1.99416 -0.00001 0.00000 -0.00129 -0.00137 1.99280 A35 1.92145 0.00000 0.00000 0.00056 0.00059 1.92204 A36 1.88299 -0.00005 0.00000 -0.00039 -0.00037 1.88262 A37 1.90399 0.00000 0.00000 0.00193 0.00194 1.90593 A38 1.91093 0.00008 0.00000 0.00007 0.00010 1.91103 A39 1.84429 -0.00002 0.00000 -0.00090 -0.00091 1.84338 A40 1.99594 -0.00017 0.00000 -0.00165 -0.00180 1.99413 A41 1.91147 0.00013 0.00000 0.00458 0.00473 1.91620 A42 1.90467 0.00002 0.00000 -0.00231 -0.00229 1.90238 A43 1.88773 -0.00004 0.00000 -0.00299 -0.00303 1.88470 A44 1.91495 0.00007 0.00000 0.00207 0.00217 1.91712 A45 1.84286 0.00000 0.00000 0.00051 0.00043 1.84328 A46 1.15524 0.00006 0.00000 0.02832 0.02836 1.18360 A47 1.70118 0.00011 0.00000 -0.02631 -0.02634 1.67484 A48 1.85082 0.00000 0.00000 0.00587 0.00581 1.85663 A49 1.26193 0.00000 0.00000 0.03260 0.03277 1.29471 A50 1.82871 0.00008 0.00000 -0.03147 -0.03161 1.79709 A51 1.61474 0.00006 0.00000 0.00384 0.00377 1.61851 A52 2.13408 0.00016 0.00000 0.00402 0.00430 2.13838 A53 2.13447 -0.00009 0.00000 0.00117 0.00093 2.13540 A54 2.01422 -0.00006 0.00000 -0.00500 -0.00506 2.00916 A55 1.53246 -0.00008 0.00000 0.01052 0.01037 1.54283 A56 1.77377 -0.00009 0.00000 0.02146 0.02138 1.79515 D1 2.02416 -0.00002 0.00000 0.00004 0.00003 2.02420 D2 -2.03754 -0.00004 0.00000 -0.00003 -0.00003 -2.03757 D3 -0.00746 -0.00002 0.00000 -0.00013 -0.00013 -0.00758 D4 -2.01790 -0.00011 0.00000 -0.00382 -0.00383 -2.02173 D5 2.04374 -0.00005 0.00000 -0.00370 -0.00372 2.04002 D6 0.01277 -0.00011 0.00000 -0.00313 -0.00316 0.00961 D7 -0.00964 0.00014 0.00000 0.01502 0.01501 0.00538 D8 3.13781 0.00015 0.00000 0.00909 0.00906 -3.13632 D9 -3.13805 -0.00022 0.00000 0.00021 0.00016 -3.13788 D10 0.00940 -0.00022 0.00000 -0.00572 -0.00579 0.00361 D11 0.28073 -0.00011 0.00000 0.02206 0.02221 0.30294 D12 -2.85501 -0.00011 0.00000 0.01613 0.01625 -2.83875 D13 -0.22974 -0.00036 0.00000 -0.00912 -0.00908 -0.23881 D14 2.89846 0.00001 0.00000 0.00590 0.00602 2.90448 D15 -0.01383 0.00020 0.00000 0.00542 0.00549 -0.00833 D16 3.13753 -0.00007 0.00000 -0.00534 -0.00554 3.13199 D17 2.60686 0.00015 0.00000 -0.02954 -0.02939 2.57748 D18 1.45002 0.00013 0.00000 -0.00466 -0.00469 1.44533 D19 -0.68029 0.00001 0.00000 -0.01717 -0.01698 -0.69727 D20 -2.76084 0.00003 0.00000 -0.00297 -0.00277 -2.76360 D21 -1.20020 0.00003 0.00000 0.02650 0.02626 -1.17394 D22 2.95267 -0.00009 0.00000 0.01399 0.01397 2.96664 D23 0.87213 -0.00007 0.00000 0.02819 0.02819 0.90031 D24 -0.86036 0.00008 0.00000 -0.02523 -0.02529 -0.88565 D25 -0.07986 0.00000 0.00000 -0.01395 -0.01396 -0.09382 D26 2.27529 0.00007 0.00000 -0.01920 -0.01924 2.25605 D27 3.05579 -0.00001 0.00000 -0.00792 -0.00792 3.04787 D28 -0.00089 0.00015 0.00000 0.00355 0.00358 0.00269 D29 -3.13808 0.00015 0.00000 -0.00095 -0.00089 -3.13898 D30 2.30758 0.00019 0.00000 0.00727 0.00696 2.31455 D31 0.21839 0.00004 0.00000 -0.00777 -0.00766 0.21072 D32 -1.82561 0.00007 0.00000 0.00207 0.00207 -1.82354 D33 1.91732 0.00020 0.00000 0.00235 0.00247 1.91979 D34 -0.29330 0.00003 0.00000 0.00698 0.00702 -0.28628 D35 -0.11102 -0.00012 0.00000 0.00238 0.00249 -0.10852 D36 2.01735 0.00000 0.00000 0.00678 0.00656 2.02392 D37 -2.23965 -0.00031 0.00000 0.00059 0.00053 -2.23912 D38 -2.53964 -0.00018 0.00000 -0.00397 -0.00382 -2.54346 D39 -0.41127 -0.00006 0.00000 0.00043 0.00025 -0.41102 D40 1.61492 -0.00037 0.00000 -0.00576 -0.00578 1.60913 D41 -0.70025 0.00010 0.00000 0.00268 0.00268 -0.69757 D42 0.56787 0.00003 0.00000 0.00165 0.00169 0.56955 D43 -0.14283 -0.00008 0.00000 -0.00411 -0.00414 -0.14697 D44 3.00106 -0.00009 0.00000 -0.00510 -0.00507 2.99599 D45 2.99299 -0.00010 0.00000 -0.00561 -0.00570 2.98729 D46 -0.14631 -0.00011 0.00000 -0.00660 -0.00663 -0.15294 D47 -1.48929 -0.00003 0.00000 0.01816 0.01805 -1.47124 D48 -1.71551 0.00001 0.00000 0.02105 0.02087 -1.69464 D49 -0.02931 0.00008 0.00000 0.00155 0.00155 -0.02776 D50 -3.13864 -0.00010 0.00000 -0.00567 -0.00573 3.13882 D51 1.65840 -0.00001 0.00000 0.01975 0.01970 1.67810 D52 1.43218 0.00003 0.00000 0.02264 0.02252 1.45470 D53 3.11837 0.00010 0.00000 0.00314 0.00320 3.12157 D54 0.00905 -0.00008 0.00000 -0.00408 -0.00408 0.00497 D55 1.62631 -0.00001 0.00000 -0.01742 -0.01732 1.60899 D56 -0.02047 -0.00003 0.00000 0.00150 0.00152 -0.01895 D57 -3.12525 -0.00002 0.00000 0.00110 0.00115 -3.12410 D58 -1.51770 0.00000 0.00000 -0.01638 -0.01633 -1.53404 D59 3.11870 -0.00002 0.00000 0.00254 0.00250 3.12121 D60 0.01392 -0.00002 0.00000 0.00214 0.00213 0.01605 D61 -1.19931 0.00014 0.00000 -0.01030 -0.01026 -1.20957 D62 0.95003 0.00014 0.00000 -0.00827 -0.00824 0.94179 D63 2.95455 0.00008 0.00000 -0.00925 -0.00921 2.94534 D64 0.32074 0.00011 0.00000 0.00336 0.00338 0.32412 D65 2.47008 0.00011 0.00000 0.00539 0.00540 2.47548 D66 -1.80858 0.00005 0.00000 0.00441 0.00442 -1.80416 D67 -2.85552 0.00011 0.00000 0.00387 0.00385 -2.85167 D68 -0.70618 0.00011 0.00000 0.00590 0.00587 -0.70032 D69 1.29834 0.00005 0.00000 0.00492 0.00490 1.30324 D70 -0.45175 -0.00004 0.00000 -0.00481 -0.00477 -0.45652 D71 1.66996 -0.00011 0.00000 -0.00640 -0.00641 1.66354 D72 -2.60378 -0.00002 0.00000 -0.00456 -0.00458 -2.60835 D73 -2.61050 -0.00004 0.00000 -0.00611 -0.00607 -2.61657 D74 -0.48880 -0.00010 0.00000 -0.00770 -0.00771 -0.49651 D75 1.52065 -0.00002 0.00000 -0.00586 -0.00587 1.51478 D76 1.66219 -0.00005 0.00000 -0.00614 -0.00611 1.65608 D77 -2.49929 -0.00012 0.00000 -0.00773 -0.00775 -2.50704 D78 -0.48984 -0.00004 0.00000 -0.00590 -0.00591 -0.49575 D79 -0.79998 -0.00008 0.00000 -0.01173 -0.01168 -0.81165 D80 1.40127 -0.00009 0.00000 -0.01162 -0.01164 1.38963 D81 -2.82891 -0.00001 0.00000 -0.01106 -0.01105 -2.83995 D82 1.49025 0.00008 0.00000 0.01977 0.01961 1.50987 D83 1.69370 0.00003 0.00000 0.02402 0.02392 1.71762 D84 0.32960 -0.00004 0.00000 0.00322 0.00324 0.33284 D85 -2.84219 0.00012 0.00000 0.01007 0.01012 -2.83207 D86 -0.64445 0.00005 0.00000 0.01720 0.01698 -0.62747 D87 -0.44100 0.00000 0.00000 0.02146 0.02128 -0.41972 D88 -1.80510 -0.00007 0.00000 0.00065 0.00061 -1.80449 D89 1.30630 0.00009 0.00000 0.00750 0.00749 1.31379 D90 -2.64645 0.00004 0.00000 0.01714 0.01699 -2.62947 D91 -2.44301 -0.00001 0.00000 0.02140 0.02129 -2.42172 D92 2.47608 -0.00009 0.00000 0.00059 0.00061 2.47669 D93 -0.69571 0.00008 0.00000 0.00744 0.00750 -0.68821 D94 -1.79196 0.00013 0.00000 -0.00556 -0.00566 -1.79763 D95 0.39364 -0.00002 0.00000 -0.00662 -0.00685 0.38679 D96 2.44259 0.00004 0.00000 -0.00540 -0.00558 2.43702 Item Value Threshold Converged? Maximum Force 0.000608 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.120271 0.001800 NO RMS Displacement 0.025450 0.001200 NO Predicted change in Energy=-9.359580D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.659258 -0.170108 -0.306321 2 6 0 1.579601 0.786350 -0.268253 3 6 0 1.439748 -0.437984 -0.808197 4 1 0 4.073398 -0.617503 0.606097 5 1 0 0.928510 1.601859 -0.033360 6 1 0 0.639730 -1.029807 -1.196294 7 1 0 4.378972 0.093118 -1.091722 8 8 0 2.680718 -1.093012 -0.868884 9 8 0 2.921603 1.031863 0.062681 10 6 0 -1.310886 0.668923 1.504914 11 6 0 -1.186924 -0.782315 1.353516 12 6 0 -1.833543 -1.429026 0.370104 13 6 0 -2.728720 -0.721257 -0.605566 14 6 0 -2.500484 0.800096 -0.682177 15 6 0 -1.933723 1.402198 0.569908 16 1 0 -0.884380 1.109468 2.403714 17 1 0 -0.553316 -1.300175 2.070830 18 1 0 -1.768982 -2.508082 0.248233 19 1 0 -2.611751 -1.158770 -1.617041 20 1 0 -1.808916 1.035008 -1.519261 21 1 0 -2.044302 2.481059 0.654492 22 1 0 -3.458412 1.296370 -0.938273 23 1 0 -3.782180 -0.924244 -0.311453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289374 0.000000 3 C 2.291258 1.345396 0.000000 4 H 1.097352 2.992376 2.994757 0.000000 5 H 3.266704 1.069649 2.241136 3.901896 0.000000 6 H 3.263233 2.245673 1.068131 3.899832 2.891622 7 H 1.097329 2.999192 3.000249 1.865729 3.911792 8 O 1.458002 2.259472 1.404547 2.083563 3.321243 9 O 1.457748 1.403838 2.261586 2.083828 2.075220 10 C 5.356014 3.393056 3.760547 5.608323 2.872552 11 C 5.159005 3.569945 3.419206 5.315711 3.476029 12 C 5.675675 4.118852 3.617318 5.967094 4.120435 13 C 6.418689 4.576930 4.182993 6.909971 4.370311 14 C 6.246998 4.101051 4.132088 6.847274 3.580753 15 C 5.875488 3.664046 4.082371 6.337666 2.931924 16 H 5.443000 3.648974 4.255884 5.549182 3.077068 17 H 4.967260 3.791336 3.606171 4.900813 3.878817 18 H 5.936282 4.725785 3.961981 6.151078 4.924162 19 H 6.482360 4.813539 4.193853 7.065871 4.760522 20 H 5.729263 3.620622 3.637188 6.469124 3.165869 21 H 6.362582 4.105627 4.774817 6.857819 3.175492 22 H 7.294597 5.107899 5.197776 7.923141 4.489686 23 H 7.479555 5.628205 5.267991 7.914928 5.352489 6 7 8 9 10 6 H 0.000000 7 H 3.905616 0.000000 8 O 2.068049 2.083418 0.000000 9 O 3.323018 2.082742 2.332580 0.000000 10 C 3.739935 6.280809 4.967116 4.486171 0.000000 11 C 3.146339 6.142050 4.471493 4.673060 1.464371 12 C 2.954667 6.561189 4.693245 5.363012 2.441793 13 C 3.433746 7.170693 5.428587 5.953665 2.897755 14 C 3.670668 6.927804 5.519381 5.477916 2.493134 15 C 3.956865 6.657690 5.439601 4.895776 1.341587 16 H 4.456396 6.399525 5.317023 4.469000 1.088038 17 H 3.488633 6.022497 4.375364 4.641780 2.184381 18 H 3.173932 6.808749 4.801062 5.879390 3.447095 19 H 3.281125 7.121334 5.345492 6.183716 3.844388 20 H 3.219260 6.273748 5.010815 4.988022 3.086695 21 H 4.791202 7.071774 6.117227 5.206787 2.131890 22 H 4.719369 7.930697 6.588086 6.463472 3.312812 23 H 4.510806 8.261250 6.489087 6.993356 3.456105 11 12 13 14 15 11 C 0.000000 12 C 1.342926 0.000000 13 C 2.493766 1.501403 0.000000 14 C 2.893702 2.553642 1.540284 0.000000 15 C 2.438001 2.840033 2.553982 1.500488 0.000000 16 H 2.184786 3.388278 3.976042 3.497174 2.132992 17 H 1.088199 2.132617 3.497231 3.972612 3.385426 18 H 2.130425 1.087834 2.200639 3.513516 3.926946 19 H 3.316031 2.151137 1.108233 2.173363 3.435263 20 H 3.455776 3.105120 2.182967 1.110928 2.124861 21 H 3.445772 3.926074 3.508704 2.195546 1.087806 22 H 3.838345 3.432176 2.171166 1.108828 2.147205 23 H 3.086684 2.125208 1.112422 2.180258 3.099343 16 17 18 19 20 16 H 0.000000 17 H 2.454952 0.000000 18 H 4.302939 2.501748 0.000000 19 H 4.929014 4.225819 2.451560 0.000000 20 H 4.031134 4.462999 3.959686 2.338111 0.000000 21 H 2.507281 4.304275 5.013220 4.327842 2.621388 22 H 4.222494 4.923041 4.328490 2.684264 1.768246 23 H 4.461542 4.030156 2.621976 1.769030 3.031705 21 22 23 21 H 0.000000 22 H 2.437232 0.000000 23 H 3.943267 2.329990 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.562388 -0.112390 0.117697 2 6 0 1.482696 0.713024 -0.366869 3 6 0 1.410128 -0.625871 -0.477264 4 1 0 3.881883 -0.213761 1.162603 5 1 0 0.804046 1.531751 -0.482054 6 1 0 0.660074 -1.346432 -0.720398 7 1 0 4.358548 -0.094149 -0.637239 8 8 0 2.655782 -1.210444 -0.195534 9 8 0 2.780481 1.111343 -0.009299 10 6 0 -1.577127 1.067311 1.056083 11 6 0 -1.426380 -0.345315 1.411249 12 6 0 -1.960880 -1.308517 0.643133 13 6 0 -2.754158 -1.003237 -0.594495 14 6 0 -2.531262 0.414850 -1.152907 15 6 0 -2.104059 1.421721 -0.125691 16 1 0 -1.250978 1.798774 1.792573 17 1 0 -0.867571 -0.568453 2.317957 18 1 0 -1.875271 -2.363124 0.895832 19 1 0 -2.528040 -1.746058 -1.385235 20 1 0 -1.757434 0.388066 -1.949545 21 1 0 -2.231508 2.461816 -0.417720 22 1 0 -3.460889 0.756799 -1.651267 23 1 0 -3.831045 -1.141874 -0.352468 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0945290 0.5426546 0.5075296 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.0078945483 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002344 0.001617 -0.000238 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.588272364809E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9984 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 -0.000038168 -0.000149300 -0.000206323 2 6 -0.000882702 -0.000422207 -0.000823343 3 6 0.001221134 0.000626291 0.000178466 4 1 0.000002744 -0.000004449 0.000011528 5 1 0.000553319 -0.000073360 0.000536426 6 1 -0.000653436 -0.000127719 0.000525212 7 1 0.000026320 -0.000017202 -0.000003344 8 8 0.000192077 -0.000245290 -0.000192084 9 8 -0.000503811 0.000295418 0.000204431 10 6 -0.000192826 -0.000732840 -0.000188847 11 6 -0.000587017 -0.000375078 -0.000665223 12 6 0.000566857 0.000845728 0.000528611 13 6 0.000374006 -0.000597224 0.000383790 14 6 -0.000161236 0.000217342 -0.000142051 15 6 -0.000279973 0.000810545 -0.000037946 16 1 -0.000057275 -0.000066837 -0.000069799 17 1 -0.000039236 0.000025995 -0.000072821 18 1 0.000059520 0.000084130 -0.000226749 19 1 -0.000030175 -0.000234218 0.000168126 20 1 0.000221483 -0.000236637 -0.000362877 21 1 0.000120762 0.000076711 0.000345609 22 1 0.000040912 0.000247981 -0.000054632 23 1 0.000046720 0.000052220 0.000163839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001221134 RMS 0.000388641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001178461 RMS 0.000169210 Search for a saddle point. Step number 63 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00709 -0.00028 0.00024 0.00251 0.00531 Eigenvalues --- 0.00588 0.00758 0.00870 0.01045 0.01315 Eigenvalues --- 0.01468 0.01522 0.01675 0.01687 0.01853 Eigenvalues --- 0.02166 0.02299 0.02558 0.02673 0.02962 Eigenvalues --- 0.03220 0.03559 0.04056 0.04463 0.04607 Eigenvalues --- 0.04892 0.05615 0.05671 0.05755 0.06054 Eigenvalues --- 0.06985 0.07281 0.08532 0.08877 0.09074 Eigenvalues --- 0.10034 0.10219 0.11396 0.14005 0.19060 Eigenvalues --- 0.20813 0.21675 0.22810 0.23312 0.23772 Eigenvalues --- 0.23984 0.25098 0.25362 0.26260 0.26536 Eigenvalues --- 0.26694 0.27635 0.28524 0.29582 0.30529 Eigenvalues --- 0.32121 0.32555 0.33186 0.39302 0.42153 Eigenvalues --- 0.58614 0.58836 0.67851 Eigenvectors required to have negative eigenvalues: D33 R14 R12 A15 D11 1 -0.31910 0.25925 -0.24534 0.22451 0.20277 D17 D12 A18 D13 D20 1 -0.20002 0.18375 -0.17215 0.17074 -0.16650 RFO step: Lambda0=3.041042468D-05 Lambda=-3.61488464D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.02420004 RMS(Int)= 0.00277952 Iteration 2 RMS(Cart)= 0.00240623 RMS(Int)= 0.00013938 Iteration 3 RMS(Cart)= 0.00000373 RMS(Int)= 0.00013933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07369 0.00001 0.00000 0.00000 0.00000 2.07369 R2 2.07365 0.00002 0.00000 0.00003 0.00003 2.07368 R3 2.75522 -0.00016 0.00000 -0.00136 -0.00132 2.75390 R4 2.75474 0.00025 0.00000 -0.00030 -0.00029 2.75446 R5 2.54243 -0.00047 0.00000 -0.00089 -0.00084 2.54159 R6 2.02134 -0.00020 0.00000 -0.00154 -0.00151 2.01983 R7 2.65287 -0.00027 0.00000 0.00166 0.00164 2.65451 R8 6.92404 -0.00005 0.00000 -0.07603 -0.07607 6.84797 R9 2.01848 0.00023 0.00000 -0.00032 -0.00022 2.01825 R10 2.65421 0.00014 0.00000 -0.00055 -0.00054 2.65367 R11 5.54053 0.00013 0.00000 -0.10678 -0.10639 5.43414 R12 5.98263 0.00012 0.00000 -0.24203 -0.24229 5.74034 R13 5.58351 -0.00007 0.00000 -0.04835 -0.04851 5.53500 R14 6.20043 -0.00018 0.00000 -0.02443 -0.02425 6.17618 R15 2.76726 -0.00023 0.00000 0.00019 0.00022 2.76748 R16 2.53523 0.00006 0.00000 0.00047 0.00047 2.53570 R17 2.05609 -0.00011 0.00000 0.00003 0.00003 2.05613 R18 2.53776 -0.00118 0.00000 -0.00116 -0.00110 2.53666 R19 2.05640 -0.00008 0.00000 -0.00031 -0.00031 2.05608 R20 2.83724 -0.00042 0.00000 -0.00062 -0.00062 2.83662 R21 2.05571 -0.00005 0.00000 -0.00028 -0.00028 2.05543 R22 2.91072 0.00044 0.00000 0.00170 0.00154 2.91226 R23 2.09426 -0.00011 0.00000 -0.00113 -0.00105 2.09321 R24 2.10217 -0.00001 0.00000 0.00017 0.00017 2.10234 R25 2.83551 0.00005 0.00000 0.00183 0.00175 2.83726 R26 2.09935 0.00032 0.00000 0.00092 0.00056 2.09991 R27 2.09538 0.00009 0.00000 -0.00037 -0.00037 2.09501 R28 2.05566 0.00009 0.00000 -0.00066 -0.00066 2.05500 A1 2.03240 -0.00001 0.00000 -0.00007 -0.00007 2.03234 A2 1.89235 -0.00005 0.00000 0.00055 0.00054 1.89289 A3 1.89301 -0.00001 0.00000 -0.00015 -0.00015 1.89286 A4 1.89217 0.00004 0.00000 -0.00012 -0.00013 1.89205 A5 1.89154 0.00003 0.00000 0.00047 0.00047 1.89201 A6 1.85457 -0.00001 0.00000 -0.00076 -0.00074 1.85383 A7 2.37267 0.00044 0.00000 0.01142 0.01140 2.38407 A8 1.93171 -0.00020 0.00000 -0.00563 -0.00554 1.92616 A9 1.71640 0.00032 0.00000 0.03476 0.03470 1.75110 A10 1.97880 -0.00024 0.00000 -0.00579 -0.00587 1.97294 A11 2.55586 -0.00016 0.00000 -0.03096 -0.03092 2.52495 A12 2.38604 -0.00037 0.00000 -0.00656 -0.00654 2.37950 A13 1.92826 0.00043 0.00000 0.00479 0.00472 1.93298 A14 1.96889 -0.00007 0.00000 0.00177 0.00178 1.97067 A15 1.86162 -0.00021 0.00000 0.00843 0.00817 1.86979 A16 0.70789 0.00008 0.00000 0.02625 0.02664 0.73453 A17 2.10505 0.00011 0.00000 -0.01570 -0.01569 2.08936 A18 2.51596 0.00017 0.00000 -0.03071 -0.03084 2.48512 A19 0.69689 -0.00007 0.00000 0.00388 0.00392 0.70081 A20 1.85575 -0.00032 0.00000 -0.00158 -0.00157 1.85418 A21 1.85445 0.00010 0.00000 0.00322 0.00316 1.85760 A22 2.10472 0.00019 0.00000 0.00233 0.00221 2.10693 A23 2.04147 -0.00012 0.00000 -0.00116 -0.00111 2.04037 A24 2.13697 -0.00007 0.00000 -0.00115 -0.00109 2.13587 A25 2.10854 0.00013 0.00000 -0.00154 -0.00157 2.10697 A26 2.04065 -0.00005 0.00000 0.00030 0.00032 2.04097 A27 2.13399 -0.00008 0.00000 0.00124 0.00126 2.13525 A28 1.49081 0.00007 0.00000 0.02444 0.02433 1.51515 A29 1.66181 0.00005 0.00000 0.00436 0.00443 1.66623 A30 1.59575 -0.00007 0.00000 -0.02822 -0.02819 1.56756 A31 2.13642 0.00010 0.00000 -0.00267 -0.00282 2.13359 A32 2.13075 0.00002 0.00000 0.00141 0.00158 2.13232 A33 2.01549 -0.00012 0.00000 0.00119 0.00117 2.01667 A34 1.99280 0.00009 0.00000 -0.00337 -0.00345 1.98934 A35 1.92204 -0.00004 0.00000 0.00090 0.00098 1.92302 A36 1.88262 -0.00004 0.00000 0.00017 0.00018 1.88280 A37 1.90593 -0.00003 0.00000 0.00271 0.00264 1.90857 A38 1.91103 0.00001 0.00000 -0.00092 -0.00090 1.91013 A39 1.84338 0.00000 0.00000 0.00076 0.00081 1.84419 A40 1.99413 -0.00026 0.00000 -0.00433 -0.00457 1.98956 A41 1.91620 -0.00001 0.00000 -0.00217 -0.00195 1.91425 A42 1.90238 0.00026 0.00000 0.00238 0.00243 1.90481 A43 1.88470 0.00016 0.00000 0.00376 0.00366 1.88836 A44 1.91712 -0.00008 0.00000 0.00064 0.00086 1.91798 A45 1.84328 -0.00005 0.00000 0.00002 -0.00012 1.84316 A46 1.18360 0.00003 0.00000 0.01774 0.01773 1.20133 A47 1.67484 -0.00012 0.00000 -0.03629 -0.03636 1.63847 A48 1.85663 -0.00002 0.00000 0.01581 0.01592 1.87255 A49 1.29471 0.00002 0.00000 0.02170 0.02174 1.31645 A50 1.79709 -0.00008 0.00000 -0.04276 -0.04296 1.75413 A51 1.61851 0.00000 0.00000 0.01685 0.01711 1.63562 A52 2.13838 -0.00029 0.00000 -0.00516 -0.00511 2.13327 A53 2.13540 0.00008 0.00000 -0.00051 -0.00075 2.13465 A54 2.00916 0.00021 0.00000 0.00564 0.00583 2.01499 A55 1.54283 0.00002 0.00000 -0.00489 -0.00498 1.53785 A56 1.79515 -0.00016 0.00000 0.02050 0.02035 1.81550 D1 2.02420 -0.00002 0.00000 0.00120 0.00120 2.02540 D2 -2.03757 -0.00004 0.00000 0.00140 0.00140 -2.03618 D3 -0.00758 0.00002 0.00000 0.00150 0.00150 -0.00609 D4 -2.02173 -0.00004 0.00000 -0.00349 -0.00349 -2.02522 D5 2.04002 -0.00004 0.00000 -0.00362 -0.00362 2.03639 D6 0.00961 -0.00010 0.00000 -0.00332 -0.00332 0.00628 D7 0.00538 -0.00003 0.00000 -0.00786 -0.00814 -0.00277 D8 -3.13632 0.00010 0.00000 0.00130 0.00114 -3.13518 D9 -3.13788 -0.00028 0.00000 -0.01246 -0.01256 3.13274 D10 0.00361 -0.00015 0.00000 -0.00330 -0.00329 0.00032 D11 0.30294 -0.00019 0.00000 -0.00107 -0.00129 0.30164 D12 -2.83875 -0.00006 0.00000 0.00809 0.00798 -2.83077 D13 -0.23881 -0.00025 0.00000 -0.01112 -0.01147 -0.25028 D14 2.90448 0.00000 0.00000 -0.00644 -0.00697 2.89751 D15 -0.00833 0.00016 0.00000 0.00413 0.00412 -0.00422 D16 3.13199 -0.00003 0.00000 0.00066 0.00083 3.13283 D17 2.57748 0.00014 0.00000 0.01335 0.01332 2.59080 D18 1.44533 -0.00035 0.00000 -0.01335 -0.01369 1.43164 D19 -0.69727 -0.00008 0.00000 -0.02044 -0.02059 -0.71786 D20 -2.76360 -0.00025 0.00000 -0.01674 -0.01683 -2.78044 D21 -1.17394 -0.00027 0.00000 -0.01775 -0.01781 -1.19175 D22 2.96664 0.00000 0.00000 -0.02483 -0.02471 2.94194 D23 0.90031 -0.00017 0.00000 -0.02113 -0.02095 0.87936 D24 -0.88565 0.00017 0.00000 0.02853 0.02853 -0.85711 D25 -0.09382 0.00010 0.00000 0.03055 0.03041 -0.06341 D26 2.25605 0.00004 0.00000 0.01922 0.01911 2.27516 D27 3.04787 -0.00002 0.00000 0.02124 0.02099 3.06887 D28 0.00269 0.00008 0.00000 0.00102 0.00102 0.00371 D29 -3.13898 0.00018 0.00000 0.00784 0.00798 -3.13100 D30 2.31455 -0.00028 0.00000 -0.00519 -0.00535 2.30920 D31 0.21072 0.00000 0.00000 -0.01023 -0.01006 0.20066 D32 -1.82354 -0.00020 0.00000 -0.01364 -0.01337 -1.83691 D33 1.91979 0.00023 0.00000 0.02215 0.02254 1.94233 D34 -0.28628 0.00004 0.00000 0.00975 0.00985 -0.27643 D35 -0.10852 0.00003 0.00000 -0.03134 -0.03147 -0.13999 D36 2.02392 0.00013 0.00000 -0.03279 -0.03275 1.99116 D37 -2.23912 0.00001 0.00000 -0.03448 -0.03439 -2.27351 D38 -2.54346 -0.00015 0.00000 0.00269 0.00256 -2.54090 D39 -0.41102 -0.00005 0.00000 0.00125 0.00128 -0.40974 D40 1.60913 -0.00017 0.00000 -0.00045 -0.00036 1.60877 D41 -0.69757 0.00015 0.00000 -0.02299 -0.02274 -0.72031 D42 0.56955 0.00001 0.00000 -0.00179 -0.00186 0.56769 D43 -0.14697 -0.00009 0.00000 -0.01267 -0.01259 -0.15955 D44 2.99599 -0.00006 0.00000 -0.01339 -0.01338 2.98261 D45 2.98729 -0.00005 0.00000 -0.01102 -0.01095 2.97634 D46 -0.15294 -0.00002 0.00000 -0.01174 -0.01175 -0.16468 D47 -1.47124 0.00002 0.00000 0.03307 0.03305 -1.43819 D48 -1.69464 0.00004 0.00000 0.03848 0.03856 -1.65607 D49 -0.02776 0.00003 0.00000 0.00134 0.00131 -0.02646 D50 3.13882 0.00005 0.00000 0.00284 0.00280 -3.14157 D51 1.67810 -0.00002 0.00000 0.03133 0.03132 1.70942 D52 1.45470 0.00000 0.00000 0.03674 0.03683 1.49154 D53 3.12157 -0.00001 0.00000 -0.00041 -0.00042 3.12115 D54 0.00497 0.00001 0.00000 0.00110 0.00107 0.00604 D55 1.60899 0.00006 0.00000 0.01711 0.01701 1.62600 D56 -0.01895 -0.00004 0.00000 -0.00361 -0.00362 -0.02257 D57 -3.12410 0.00002 0.00000 -0.00107 -0.00117 -3.12527 D58 -1.53404 0.00003 0.00000 0.01787 0.01785 -1.51619 D59 3.12121 -0.00007 0.00000 -0.00284 -0.00279 3.11842 D60 0.01605 -0.00001 0.00000 -0.00030 -0.00033 0.01572 D61 -1.20957 0.00004 0.00000 -0.00359 -0.00353 -1.21310 D62 0.94179 0.00004 0.00000 -0.00178 -0.00183 0.93996 D63 2.94534 0.00000 0.00000 -0.00032 -0.00025 2.94509 D64 0.32412 0.00016 0.00000 0.02799 0.02790 0.35202 D65 2.47548 0.00016 0.00000 0.02979 0.02960 2.50508 D66 -1.80416 0.00012 0.00000 0.03126 0.03118 -1.77298 D67 -2.85167 0.00011 0.00000 0.02561 0.02561 -2.82606 D68 -0.70032 0.00011 0.00000 0.02742 0.02731 -0.67300 D69 1.30324 0.00007 0.00000 0.02889 0.02889 1.33213 D70 -0.45652 -0.00012 0.00000 -0.03638 -0.03626 -0.49278 D71 1.66354 -0.00010 0.00000 -0.03613 -0.03614 1.62740 D72 -2.60835 -0.00002 0.00000 -0.03597 -0.03600 -2.64436 D73 -2.61657 -0.00010 0.00000 -0.03724 -0.03709 -2.65366 D74 -0.49651 -0.00009 0.00000 -0.03699 -0.03697 -0.53347 D75 1.51478 -0.00001 0.00000 -0.03682 -0.03683 1.47795 D76 1.65608 -0.00010 0.00000 -0.03914 -0.03903 1.61705 D77 -2.50704 -0.00008 0.00000 -0.03889 -0.03891 -2.54595 D78 -0.49575 0.00000 0.00000 -0.03873 -0.03877 -0.53453 D79 -0.81165 -0.00004 0.00000 0.00661 0.00670 -0.80495 D80 1.38963 0.00002 0.00000 0.00487 0.00485 1.39448 D81 -2.83995 0.00002 0.00000 0.00556 0.00556 -2.83439 D82 1.50987 -0.00003 0.00000 0.02160 0.02137 1.53124 D83 1.71762 -0.00008 0.00000 0.02245 0.02228 1.73989 D84 0.33284 -0.00003 0.00000 0.02308 0.02296 0.35580 D85 -2.83207 -0.00005 0.00000 0.02161 0.02149 -2.81058 D86 -0.62747 0.00004 0.00000 0.02450 0.02425 -0.60322 D87 -0.41972 -0.00001 0.00000 0.02536 0.02515 -0.39456 D88 -1.80449 0.00004 0.00000 0.02599 0.02583 -1.77866 D89 1.31379 0.00002 0.00000 0.02451 0.02436 1.33815 D90 -2.62947 0.00006 0.00000 0.02209 0.02193 -2.60753 D91 -2.42172 0.00000 0.00000 0.02294 0.02284 -2.39888 D92 2.47669 0.00006 0.00000 0.02357 0.02352 2.50021 D93 -0.68821 0.00003 0.00000 0.02210 0.02205 -0.66617 D94 -1.79763 0.00023 0.00000 -0.00431 -0.00457 -1.80219 D95 0.38679 0.00000 0.00000 -0.00860 -0.00909 0.37771 D96 2.43702 -0.00004 0.00000 -0.00603 -0.00638 2.43064 Item Value Threshold Converged? Maximum Force 0.001178 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.125316 0.001800 NO RMS Displacement 0.025903 0.001200 NO Predicted change in Energy=-1.049599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.634154 -0.156070 -0.308125 2 6 0 1.534475 0.764377 -0.289585 3 6 0 1.424689 -0.466769 -0.819791 4 1 0 4.052387 -0.589298 0.609247 5 1 0 0.874142 1.573184 -0.061046 6 1 0 0.634683 -1.076416 -1.200410 7 1 0 4.352574 0.116075 -1.091688 8 8 0 2.676802 -1.100556 -0.869509 9 8 0 2.870882 1.033079 0.049547 10 6 0 -1.316236 0.666555 1.522689 11 6 0 -1.180473 -0.782671 1.361319 12 6 0 -1.814758 -1.424380 0.367450 13 6 0 -2.709125 -0.710806 -0.604220 14 6 0 -2.461010 0.808055 -0.684796 15 6 0 -1.923552 1.406968 0.582757 16 1 0 -0.909353 1.100778 2.433602 17 1 0 -0.548631 -1.301529 2.079217 18 1 0 -1.742568 -2.501508 0.234601 19 1 0 -2.606375 -1.153618 -1.614323 20 1 0 -1.742602 1.026921 -1.503824 21 1 0 -2.038513 2.484306 0.675996 22 1 0 -3.403952 1.315648 -0.971625 23 1 0 -3.762622 -0.898293 -0.299794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292644 0.000000 3 C 2.289120 1.344951 0.000000 4 H 1.097350 2.996701 2.993653 0.000000 5 H 3.266348 1.068849 2.245040 3.902161 0.000000 6 H 3.261907 2.242264 1.068012 3.897800 2.894110 7 H 1.097343 3.000891 2.997690 1.865702 3.909588 8 O 1.457302 2.262565 1.404260 2.083348 3.324467 9 O 1.457597 1.404705 2.257602 2.083585 2.071452 10 C 5.341811 3.379417 3.779458 5.588707 2.850955 11 C 5.134228 3.534089 3.412316 5.290163 3.434329 12 C 5.635215 4.054592 3.580583 5.931207 4.049590 13 C 6.374370 4.503698 4.146618 6.870612 4.283859 14 C 6.182429 4.015220 4.091706 6.786124 3.478178 15 C 5.841648 3.623790 4.085187 6.300605 2.875622 16 H 5.453456 3.674399 4.299944 5.550089 3.102787 17 H 4.950471 3.770745 3.604867 4.882361 3.856032 18 H 5.891075 4.656156 3.909402 6.113788 4.851565 19 H 6.453329 4.751871 4.165636 7.042857 4.686376 20 H 5.633708 3.504645 3.568016 6.376451 3.037657 21 H 6.333974 4.081267 4.789571 6.822797 3.139575 22 H 7.220880 5.015689 5.149353 7.856523 4.381502 23 H 7.433926 5.551920 5.231138 7.873766 5.259732 6 7 8 9 10 6 H 0.000000 7 H 3.905966 0.000000 8 O 2.068895 2.082731 0.000000 9 O 3.318576 2.082961 2.331251 0.000000 10 C 3.776149 6.266849 4.978920 4.453812 0.000000 11 C 3.153337 6.118790 4.467238 4.629381 1.464489 12 C 2.928997 6.522122 4.670015 5.300508 2.440310 13 C 3.416162 7.126637 5.406523 5.882603 2.891540 14 C 3.660656 6.860709 5.483979 5.386925 2.490686 15 C 3.986409 6.622683 5.436912 4.838461 1.341833 16 H 4.508909 6.409773 5.349479 4.469728 1.088056 17 H 3.493832 6.007167 4.374791 4.611184 2.184558 18 H 3.121132 6.764727 4.765769 5.814763 3.446382 19 H 3.268293 7.093112 5.335684 6.127843 3.849459 20 H 3.188663 6.176622 4.945669 4.867980 3.077569 21 H 4.831731 7.041251 6.121603 5.157582 2.131383 22 H 4.699456 7.849655 6.544007 6.363660 3.316848 23 H 4.492119 8.216596 6.467741 6.917775 3.428556 11 12 13 14 15 11 C 0.000000 12 C 1.342343 0.000000 13 C 2.491041 1.501074 0.000000 14 C 2.890808 2.551201 1.541101 0.000000 15 C 2.439846 2.841607 2.551668 1.501415 0.000000 16 H 2.184187 3.386025 3.968548 3.495386 2.132599 17 H 1.088032 2.132678 3.495357 3.968287 3.386112 18 H 2.130691 1.087687 2.201015 3.509224 3.928123 19 H 3.320429 2.151138 1.107677 2.175618 3.442385 20 H 3.435063 3.084761 2.182464 1.111225 2.128615 21 H 3.446598 3.927225 3.506767 2.200017 1.087458 22 H 3.845702 3.438955 2.173542 1.108630 2.148494 23 H 3.072485 2.125125 1.112512 2.180377 3.078199 16 17 18 19 20 16 H 0.000000 17 H 2.454952 0.000000 18 H 4.301896 2.503605 0.000000 19 H 4.934357 4.230653 2.445709 0.000000 20 H 4.025305 4.436826 3.933438 2.347992 0.000000 21 H 2.505660 4.303641 5.014055 4.336187 2.638779 22 H 4.226672 4.930528 4.334265 2.673287 1.768243 23 H 4.428192 4.018959 2.633722 1.769205 3.039181 21 22 23 21 H 0.000000 22 H 2.438204 0.000000 23 H 3.920038 2.341268 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.541805 -0.079586 0.123912 2 6 0 1.442302 0.690461 -0.381396 3 6 0 1.406127 -0.651103 -0.469655 4 1 0 3.861225 -0.157860 1.170822 5 1 0 0.751364 1.495981 -0.508594 6 1 0 0.670158 -1.390831 -0.697255 7 1 0 4.339118 -0.052654 -0.629565 8 8 0 2.663396 -1.203156 -0.175618 9 8 0 2.729860 1.122086 -0.022107 10 6 0 -1.589739 1.070454 1.061792 11 6 0 -1.420058 -0.340109 1.417105 12 6 0 -1.933184 -1.308904 0.642493 13 6 0 -2.723077 -1.008356 -0.598057 14 6 0 -2.485352 0.404838 -1.164943 15 6 0 -2.098173 1.420838 -0.129528 16 1 0 -1.291024 1.805184 1.806645 17 1 0 -0.865324 -0.555712 2.327928 18 1 0 -1.834182 -2.363034 0.891635 19 1 0 -2.504257 -1.759859 -1.381836 20 1 0 -1.683513 0.369727 -1.933475 21 1 0 -2.235311 2.459758 -0.420053 22 1 0 -3.396727 0.739899 -1.699911 23 1 0 -3.801481 -1.133230 -0.354884 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0865518 0.5508516 0.5151240 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.7253045928 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003455 0.001147 -0.002326 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.588878641923E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9984 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 0.000005058 0.000171452 -0.000065836 2 6 0.001456743 -0.000867043 -0.000388589 3 6 -0.000510165 0.000051476 -0.000014244 4 1 0.000013243 0.000024796 0.000034646 5 1 -0.000134093 -0.000125845 0.000337173 6 1 -0.000516014 -0.000373255 0.000095641 7 1 0.000059830 0.000031819 0.000010898 8 8 -0.000347979 -0.000041838 -0.000176307 9 8 0.000034102 0.001031283 0.000331368 10 6 -0.000030099 -0.000321628 0.000129302 11 6 -0.000348849 0.000033415 -0.000212177 12 6 0.000225394 0.000261869 0.000259693 13 6 0.000097093 0.000068695 0.000253522 14 6 -0.000104887 0.000096656 -0.000076113 15 6 -0.000077210 -0.000025728 -0.000382167 16 1 -0.000038654 -0.000034669 0.000004445 17 1 0.000022098 0.000005692 -0.000041592 18 1 0.000068469 0.000045574 -0.000178768 19 1 -0.000047798 -0.000041850 -0.000044139 20 1 0.000198259 -0.000068300 -0.000010325 21 1 -0.000082847 0.000031170 0.000057516 22 1 0.000024331 0.000037985 -0.000040476 23 1 0.000033976 0.000008274 0.000116528 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456743 RMS 0.000296732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634665 RMS 0.000125050 Search for a saddle point. Step number 64 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00695 0.00002 0.00010 0.00251 0.00532 Eigenvalues --- 0.00588 0.00759 0.00870 0.01041 0.01321 Eigenvalues --- 0.01471 0.01523 0.01678 0.01690 0.01859 Eigenvalues --- 0.02167 0.02299 0.02560 0.02675 0.02966 Eigenvalues --- 0.03228 0.03577 0.04059 0.04481 0.04635 Eigenvalues --- 0.04914 0.05621 0.05672 0.05761 0.06063 Eigenvalues --- 0.07009 0.07283 0.08536 0.08875 0.09059 Eigenvalues --- 0.10045 0.10222 0.11379 0.14017 0.18987 Eigenvalues --- 0.20824 0.21627 0.22832 0.23321 0.23769 Eigenvalues --- 0.23985 0.25099 0.25371 0.26260 0.26531 Eigenvalues --- 0.26693 0.27641 0.28527 0.29582 0.30517 Eigenvalues --- 0.32124 0.32572 0.33180 0.39300 0.42149 Eigenvalues --- 0.58651 0.58873 0.67887 Eigenvectors required to have negative eigenvalues: D33 R14 A15 D11 D17 1 -0.32200 0.26475 0.22356 0.20408 -0.20145 R12 D12 D13 A18 D20 1 -0.19568 0.18562 0.17382 -0.16647 -0.16458 RFO step: Lambda0=3.409356627D-05 Lambda=-2.02338512D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.03087348 RMS(Int)= 0.00104626 Iteration 2 RMS(Cart)= 0.00114580 RMS(Int)= 0.00044578 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00044578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07369 0.00002 0.00000 -0.00004 -0.00004 2.07365 R2 2.07368 0.00004 0.00000 -0.00003 -0.00003 2.07364 R3 2.75390 0.00047 0.00000 0.00090 0.00107 2.75497 R4 2.75446 0.00003 0.00000 0.00036 0.00047 2.75493 R5 2.54159 0.00006 0.00000 0.00152 0.00162 2.54321 R6 2.01983 0.00006 0.00000 0.00128 0.00217 2.02200 R7 2.65451 0.00005 0.00000 -0.00185 -0.00196 2.65255 R8 6.84797 0.00028 0.00000 -0.00987 -0.01058 6.83739 R9 2.01825 0.00034 0.00000 0.00122 0.00153 2.01978 R10 2.65367 -0.00020 0.00000 0.00080 0.00080 2.65446 R11 5.43414 0.00004 0.00000 -0.09130 -0.09024 5.34390 R12 5.74034 0.00006 0.00000 -0.15602 -0.15628 5.58406 R13 5.53500 -0.00013 0.00000 -0.00253 -0.00292 5.53208 R14 6.17618 -0.00019 0.00000 0.19488 0.19514 6.37132 R15 2.76748 -0.00023 0.00000 0.00137 0.00146 2.76894 R16 2.53570 0.00009 0.00000 0.00015 0.00022 2.53592 R17 2.05613 -0.00002 0.00000 -0.00023 -0.00023 2.05589 R18 2.53666 -0.00038 0.00000 0.00092 0.00099 2.53766 R19 2.05608 -0.00002 0.00000 0.00002 0.00002 2.05610 R20 2.83662 -0.00013 0.00000 0.00018 0.00057 2.83718 R21 2.05543 -0.00002 0.00000 -0.00063 -0.00063 2.05480 R22 2.91226 -0.00010 0.00000 -0.00268 -0.00319 2.90907 R23 2.09321 0.00003 0.00000 -0.00017 -0.00002 2.09319 R24 2.10234 0.00000 0.00000 0.00008 0.00008 2.10242 R25 2.83726 -0.00018 0.00000 -0.00046 -0.00072 2.83655 R26 2.09991 0.00011 0.00000 0.00013 -0.00076 2.09915 R27 2.09501 0.00001 0.00000 -0.00086 -0.00086 2.09415 R28 2.05500 0.00004 0.00000 -0.00022 -0.00022 2.05478 A1 2.03234 -0.00002 0.00000 0.00010 0.00010 2.03244 A2 1.89289 -0.00004 0.00000 0.00019 0.00014 1.89302 A3 1.89286 -0.00007 0.00000 -0.00029 -0.00038 1.89248 A4 1.89205 0.00004 0.00000 -0.00048 -0.00048 1.89156 A5 1.89201 -0.00006 0.00000 -0.00004 -0.00001 1.89200 A6 1.85383 0.00017 0.00000 0.00059 0.00070 1.85453 A7 2.38407 -0.00040 0.00000 -0.00927 -0.00925 2.37482 A8 1.92616 0.00063 0.00000 0.00448 0.00481 1.93098 A9 1.75110 -0.00030 0.00000 0.03843 0.03818 1.78928 A10 1.97294 -0.00024 0.00000 0.00478 0.00443 1.97737 A11 2.52495 -0.00031 0.00000 -0.02955 -0.03013 2.49481 A12 2.37950 0.00023 0.00000 0.00598 0.00586 2.38537 A13 1.93298 -0.00036 0.00000 -0.00415 -0.00434 1.92864 A14 1.97067 0.00013 0.00000 -0.00185 -0.00155 1.96912 A15 1.86979 0.00011 0.00000 0.04307 0.04261 1.91240 A16 0.73453 -0.00003 0.00000 0.01728 0.01739 0.75191 A17 2.08936 -0.00004 0.00000 -0.01412 -0.01447 2.07490 A18 2.48512 -0.00001 0.00000 -0.06035 -0.06007 2.42505 A19 0.70081 0.00002 0.00000 -0.01625 -0.01653 0.68428 A20 1.85418 0.00006 0.00000 0.00140 0.00138 1.85557 A21 1.85760 -0.00050 0.00000 -0.00230 -0.00256 1.85505 A22 2.10693 -0.00007 0.00000 -0.00287 -0.00288 2.10405 A23 2.04037 0.00001 0.00000 0.00092 0.00093 2.04130 A24 2.13587 0.00006 0.00000 0.00193 0.00193 2.13781 A25 2.10697 0.00006 0.00000 -0.00053 -0.00043 2.10654 A26 2.04097 -0.00002 0.00000 0.00010 0.00005 2.04102 A27 2.13525 -0.00004 0.00000 0.00043 0.00038 2.13563 A28 1.51515 0.00006 0.00000 -0.00962 -0.01009 1.50505 A29 1.66623 -0.00004 0.00000 0.05356 0.05397 1.72020 A30 1.56756 -0.00003 0.00000 -0.04412 -0.04395 1.52361 A31 2.13359 0.00003 0.00000 -0.00417 -0.00460 2.12899 A32 2.13232 0.00003 0.00000 0.00320 0.00273 2.13506 A33 2.01667 -0.00006 0.00000 0.00101 0.00191 2.01858 A34 1.98934 0.00001 0.00000 -0.00558 -0.00593 1.98341 A35 1.92302 0.00006 0.00000 0.00339 0.00410 1.92712 A36 1.88280 -0.00004 0.00000 -0.00009 -0.00021 1.88259 A37 1.90857 -0.00006 0.00000 0.00101 0.00038 1.90895 A38 1.91013 0.00005 0.00000 0.00085 0.00111 1.91124 A39 1.84419 -0.00002 0.00000 0.00088 0.00105 1.84524 A40 1.98956 -0.00009 0.00000 -0.00647 -0.00631 1.98325 A41 1.91425 0.00009 0.00000 0.00223 0.00188 1.91613 A42 1.90481 0.00001 0.00000 0.00038 0.00054 1.90535 A43 1.88836 -0.00002 0.00000 -0.00197 -0.00196 1.88640 A44 1.91798 0.00001 0.00000 0.00492 0.00491 1.92289 A45 1.84316 0.00001 0.00000 0.00150 0.00152 1.84467 A46 1.20133 0.00007 0.00000 -0.01376 -0.01346 1.18787 A47 1.63847 0.00008 0.00000 -0.01282 -0.01305 1.62542 A48 1.87255 -0.00006 0.00000 0.02783 0.02772 1.90027 A49 1.31645 0.00004 0.00000 -0.01559 -0.01543 1.30101 A50 1.75413 0.00007 0.00000 -0.02213 -0.02257 1.73156 A51 1.63562 -0.00002 0.00000 0.03837 0.03867 1.67430 A52 2.13327 0.00003 0.00000 -0.00227 -0.00271 2.13057 A53 2.13465 0.00002 0.00000 0.00174 0.00189 2.13654 A54 2.01499 -0.00005 0.00000 0.00055 0.00082 2.01581 A55 1.53785 -0.00005 0.00000 -0.02839 -0.02892 1.50893 A56 1.81550 -0.00001 0.00000 0.00803 0.00829 1.82379 D1 2.02540 -0.00002 0.00000 0.00050 0.00057 2.02597 D2 -2.03618 -0.00004 0.00000 0.00043 0.00046 -2.03571 D3 -0.00609 0.00000 0.00000 0.00044 0.00058 -0.00551 D4 -2.02522 -0.00007 0.00000 -0.00198 -0.00200 -2.02722 D5 2.03639 0.00004 0.00000 -0.00188 -0.00186 2.03453 D6 0.00628 -0.00006 0.00000 -0.00160 -0.00166 0.00463 D7 -0.00277 0.00009 0.00000 -0.00310 -0.00426 -0.00703 D8 -3.13518 0.00011 0.00000 0.00036 -0.00055 -3.13574 D9 3.13274 -0.00014 0.00000 -0.00547 -0.00560 3.12714 D10 0.00032 -0.00012 0.00000 -0.00202 -0.00189 -0.00157 D11 0.30164 -0.00008 0.00000 -0.02120 -0.02223 0.27942 D12 -2.83077 -0.00006 0.00000 -0.01774 -0.01852 -2.84929 D13 -0.25028 -0.00018 0.00000 -0.03509 -0.03670 -0.28699 D14 2.89751 0.00005 0.00000 -0.03267 -0.03534 2.86217 D15 -0.00422 0.00011 0.00000 0.00223 0.00220 -0.00202 D16 3.13283 -0.00006 0.00000 0.00040 0.00114 3.13396 D17 2.59080 0.00024 0.00000 0.06167 0.06034 2.65114 D18 1.43164 0.00004 0.00000 -0.01173 -0.01235 1.41929 D19 -0.71786 0.00005 0.00000 -0.01699 -0.01754 -0.73540 D20 -2.78044 0.00009 0.00000 -0.01936 -0.01996 -2.80039 D21 -1.19175 -0.00026 0.00000 -0.06439 -0.06398 -1.25574 D22 2.94194 -0.00024 0.00000 -0.06965 -0.06918 2.87276 D23 0.87936 -0.00021 0.00000 -0.07202 -0.07159 0.80777 D24 -0.85711 0.00004 0.00000 0.07345 0.07398 -0.78314 D25 -0.06341 0.00003 0.00000 0.05668 0.05581 -0.00760 D26 2.27516 0.00001 0.00000 0.06994 0.07020 2.34536 D27 3.06887 0.00001 0.00000 0.05317 0.05203 3.12090 D28 0.00371 0.00007 0.00000 0.00093 0.00076 0.00447 D29 -3.13100 0.00008 0.00000 0.00347 0.00348 -3.12753 D30 2.30920 0.00001 0.00000 -0.00079 -0.00043 2.30876 D31 0.20066 0.00000 0.00000 -0.00174 -0.00169 0.19898 D32 -1.83691 0.00004 0.00000 -0.00786 -0.00760 -1.84452 D33 1.94233 0.00017 0.00000 0.03835 0.03927 1.98159 D34 -0.27643 0.00004 0.00000 0.00076 0.00062 -0.27581 D35 -0.13999 -0.00003 0.00000 -0.06667 -0.06650 -0.20649 D36 1.99116 0.00000 0.00000 -0.07192 -0.07194 1.91922 D37 -2.27351 -0.00006 0.00000 -0.07326 -0.07381 -2.34732 D38 -2.54090 -0.00004 0.00000 0.00747 0.00736 -2.53353 D39 -0.40974 -0.00001 0.00000 0.00223 0.00192 -0.40782 D40 1.60877 -0.00007 0.00000 0.00089 0.00005 1.60883 D41 -0.72031 0.00001 0.00000 -0.04310 -0.04233 -0.76264 D42 0.56769 -0.00002 0.00000 -0.00585 -0.00601 0.56168 D43 -0.15955 -0.00007 0.00000 -0.01726 -0.01690 -0.17646 D44 2.98261 -0.00006 0.00000 -0.01776 -0.01771 2.96489 D45 2.97634 -0.00008 0.00000 -0.01963 -0.01926 2.95709 D46 -0.16468 -0.00007 0.00000 -0.02013 -0.02007 -0.18475 D47 -1.43819 -0.00008 0.00000 0.02203 0.02206 -1.41613 D48 -1.65607 -0.00005 0.00000 0.03281 0.03324 -1.62283 D49 -0.02646 0.00006 0.00000 -0.00291 -0.00286 -0.02932 D50 -3.14157 -0.00004 0.00000 -0.00338 -0.00343 3.13819 D51 1.70942 -0.00007 0.00000 0.02453 0.02455 1.73397 D52 1.49154 -0.00004 0.00000 0.03532 0.03573 1.52727 D53 3.12115 0.00007 0.00000 -0.00041 -0.00037 3.12078 D54 0.00604 -0.00003 0.00000 -0.00088 -0.00094 0.00510 D55 1.62600 -0.00002 0.00000 0.05735 0.05719 1.68319 D56 -0.02257 -0.00001 0.00000 0.00004 -0.00019 -0.02277 D57 -3.12527 -0.00001 0.00000 -0.00123 -0.00169 -3.12697 D58 -1.51619 -0.00002 0.00000 0.05788 0.05805 -1.45814 D59 3.11842 -0.00002 0.00000 0.00058 0.00066 3.11908 D60 0.01572 -0.00002 0.00000 -0.00069 -0.00084 0.01488 D61 -1.21310 0.00005 0.00000 0.01176 0.01216 -1.20094 D62 0.93996 0.00002 0.00000 0.01162 0.01148 0.95143 D63 2.94509 0.00000 0.00000 0.01440 0.01477 2.95986 D64 0.35202 0.00010 0.00000 0.03372 0.03350 0.38552 D65 2.50508 0.00007 0.00000 0.03359 0.03282 2.53790 D66 -1.77298 0.00005 0.00000 0.03636 0.03611 -1.73686 D67 -2.82606 0.00010 0.00000 0.03497 0.03494 -2.79112 D68 -0.67300 0.00008 0.00000 0.03483 0.03426 -0.63874 D69 1.33213 0.00006 0.00000 0.03761 0.03755 1.36968 D70 -0.49278 -0.00006 0.00000 -0.04946 -0.04911 -0.54188 D71 1.62740 -0.00008 0.00000 -0.05483 -0.05460 1.57280 D72 -2.64436 -0.00001 0.00000 -0.05159 -0.05144 -2.69580 D73 -2.65366 -0.00010 0.00000 -0.05065 -0.05050 -2.70416 D74 -0.53347 -0.00012 0.00000 -0.05603 -0.05600 -0.58947 D75 1.47795 -0.00005 0.00000 -0.05279 -0.05284 1.42511 D76 1.61705 -0.00007 0.00000 -0.05274 -0.05258 1.56447 D77 -2.54595 -0.00009 0.00000 -0.05812 -0.05808 -2.60403 D78 -0.53453 -0.00001 0.00000 -0.05488 -0.05492 -0.58945 D79 -0.80495 -0.00003 0.00000 0.02882 0.02891 -0.77604 D80 1.39448 -0.00002 0.00000 0.02479 0.02449 1.41898 D81 -2.83439 0.00000 0.00000 0.02677 0.02655 -2.80784 D82 1.53124 0.00011 0.00000 0.01190 0.01180 1.54304 D83 1.73989 0.00008 0.00000 0.00430 0.00391 1.74381 D84 0.35580 -0.00001 0.00000 0.03634 0.03597 0.39177 D85 -2.81058 0.00008 0.00000 0.03680 0.03652 -2.77406 D86 -0.60322 0.00007 0.00000 0.01482 0.01502 -0.58820 D87 -0.39456 0.00004 0.00000 0.00722 0.00713 -0.38743 D88 -1.77866 -0.00006 0.00000 0.03926 0.03918 -1.73947 D89 1.33815 0.00004 0.00000 0.03972 0.03974 1.37789 D90 -2.60753 0.00006 0.00000 0.01152 0.01170 -2.59584 D91 -2.39888 0.00003 0.00000 0.00391 0.00381 -2.39507 D92 2.50021 -0.00006 0.00000 0.03595 0.03587 2.53608 D93 -0.66617 0.00003 0.00000 0.03642 0.03642 -0.62975 D94 -1.80219 0.00002 0.00000 0.00758 0.00777 -1.79442 D95 0.37771 -0.00004 0.00000 -0.00034 -0.00016 0.37754 D96 2.43064 -0.00004 0.00000 0.00519 0.00536 2.43600 Item Value Threshold Converged? Maximum Force 0.000635 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.162181 0.001800 NO RMS Displacement 0.030916 0.001200 NO Predicted change in Energy=-8.524006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.642091 -0.128779 -0.304710 2 6 0 1.515437 0.719950 -0.286451 3 6 0 1.440855 -0.519341 -0.805867 4 1 0 4.078550 -0.540137 0.614212 5 1 0 0.823537 1.505443 -0.064711 6 1 0 0.671377 -1.162239 -1.175958 7 1 0 4.347501 0.160669 -1.093849 8 8 0 2.714455 -1.109845 -0.854603 9 8 0 2.841354 1.037508 0.047295 10 6 0 -1.313561 0.668152 1.518518 11 6 0 -1.168387 -0.778804 1.338991 12 6 0 -1.814871 -1.414985 0.348723 13 6 0 -2.730857 -0.692125 -0.596034 14 6 0 -2.455292 0.819657 -0.687518 15 6 0 -1.926910 1.413107 0.585957 16 1 0 -0.911316 1.094215 2.435178 17 1 0 -0.519268 -1.299828 2.039715 18 1 0 -1.736877 -2.489200 0.199353 19 1 0 -2.672273 -1.138229 -1.608202 20 1 0 -1.717084 1.019241 -1.493215 21 1 0 -2.054006 2.488023 0.689483 22 1 0 -3.383509 1.340719 -0.995672 23 1 0 -3.775929 -0.859143 -0.252948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289832 0.000000 3 C 2.291100 1.345808 0.000000 4 H 1.097329 2.994756 2.995746 0.000000 5 H 3.266883 1.069996 2.242798 3.903901 0.000000 6 H 3.263779 2.246397 1.068822 3.898788 2.893881 7 H 1.097325 2.997545 2.998990 1.865727 3.909714 8 O 1.457869 2.260220 1.404681 2.083924 3.322534 9 O 1.457845 1.403669 2.261208 2.083510 2.074390 10 C 5.340201 3.356162 3.794694 5.599338 2.788343 11 C 5.124938 3.477246 3.387607 5.302132 3.340049 12 C 5.644443 4.006538 3.568614 5.963913 3.957401 13 C 6.404428 4.485623 4.180558 6.917790 4.212520 14 C 6.182568 3.992178 4.121514 6.799605 3.407185 15 C 5.846749 3.618192 4.124726 6.315181 2.827871 16 H 5.453093 3.665579 4.317481 5.557498 3.070549 17 H 4.917783 3.691960 3.542397 4.873306 3.755166 18 H 5.895674 4.594801 3.871536 6.147369 4.752118 19 H 6.526046 4.768309 4.236105 7.132352 4.646725 20 H 5.608142 3.463387 3.579422 6.360997 2.954957 21 H 6.346778 4.101152 4.847097 6.839858 3.132814 22 H 7.210819 4.988790 5.174006 7.862040 4.311967 23 H 7.454068 5.522066 5.256996 7.908638 5.175112 6 7 8 9 10 6 H 0.000000 7 H 3.907776 0.000000 8 O 2.068859 2.082855 0.000000 9 O 3.323257 2.083155 2.332520 0.000000 10 C 3.814513 6.255367 5.001788 4.423148 0.000000 11 C 3.139542 6.101339 4.471901 4.587537 1.465260 12 C 2.927450 6.522157 4.696371 5.271244 2.441145 13 C 3.483176 7.146904 5.467428 5.869842 2.886245 14 C 3.733971 6.846704 5.520613 5.351810 2.488593 15 C 4.060523 6.615027 5.475652 4.813271 1.341949 16 H 4.542775 6.401617 5.369055 4.448341 1.087932 17 H 3.431780 5.969733 4.343976 4.552653 2.185289 18 H 3.074410 6.761201 4.777844 5.781089 3.447936 19 H 3.371559 7.157439 5.439260 6.154234 3.858171 20 H 3.250270 6.138065 4.957759 4.811743 3.058861 21 H 4.922600 7.041032 6.169851 5.145964 2.132484 22 H 4.768586 7.821169 6.573456 6.318912 3.325384 23 H 4.552180 8.230264 6.523030 6.890273 3.396170 11 12 13 14 15 11 C 0.000000 12 C 1.342869 0.000000 13 C 2.488604 1.501373 0.000000 14 C 2.884084 2.545104 1.539412 0.000000 15 C 2.438626 2.840235 2.544688 1.501036 0.000000 16 H 2.185386 3.386117 3.961059 3.494349 2.133716 17 H 1.088042 2.133379 3.493938 3.959571 3.384507 18 H 2.132465 1.087351 2.202298 3.500170 3.926013 19 H 3.328184 2.154365 1.107667 2.174410 3.446624 20 H 3.399328 3.054137 2.182073 1.110825 2.126526 21 H 3.446497 3.925146 3.496287 2.200138 1.087343 22 H 3.853544 3.444115 2.172124 1.108175 2.151388 23 H 3.056141 2.125256 1.112555 2.179748 3.047253 16 17 18 19 20 16 H 0.000000 17 H 2.457953 0.000000 18 H 4.303641 2.506813 0.000000 19 H 4.943045 4.238967 2.442815 0.000000 20 H 4.010880 4.392543 3.895425 2.362263 0.000000 21 H 2.509162 4.304225 5.011341 4.337201 2.652359 22 H 4.235945 4.938617 4.336792 2.650705 1.768578 23 H 4.387212 4.007037 2.649414 1.769932 3.050480 21 22 23 21 H 0.000000 22 H 2.433851 0.000000 23 H 3.880298 2.354788 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.548849 -0.037319 0.105239 2 6 0 1.418994 0.655860 -0.370735 3 6 0 1.421654 -0.687992 -0.443219 4 1 0 3.889895 -0.092774 1.146749 5 1 0 0.694239 1.432895 -0.496590 6 1 0 0.707559 -1.457127 -0.645407 7 1 0 4.330742 0.006751 -0.663413 8 8 0 2.702628 -1.193142 -0.165626 9 8 0 2.695497 1.135900 -0.038487 10 6 0 -1.587707 1.065441 1.063075 11 6 0 -1.400015 -0.348082 1.400289 12 6 0 -1.924759 -1.312745 0.627393 13 6 0 -2.744794 -0.998073 -0.590246 14 6 0 -2.485985 0.407394 -1.162496 15 6 0 -2.108618 1.420807 -0.121489 16 1 0 -1.294278 1.795009 1.814891 17 1 0 -0.822129 -0.568835 2.295359 18 1 0 -1.813276 -2.369099 0.859815 19 1 0 -2.569491 -1.754477 -1.380212 20 1 0 -1.668212 0.363104 -1.912974 21 1 0 -2.263949 2.459858 -0.401774 22 1 0 -3.383832 0.745433 -1.717161 23 1 0 -3.817985 -1.094554 -0.313244 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1036571 0.5507332 0.5141850 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.8905794243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000453 -0.000951 -0.001918 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.589376917061E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9984 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 -0.000057414 -0.000096030 -0.000208255 2 6 -0.000488017 -0.001162826 -0.000796145 3 6 0.000759671 0.000788462 0.000634365 4 1 -0.000012730 -0.000010582 0.000003195 5 1 0.000477696 -0.000079399 0.000411637 6 1 -0.000194030 0.000297538 0.000207121 7 1 0.000055764 0.000008074 0.000006163 8 8 0.000059132 -0.000203164 -0.000110506 9 8 -0.000329195 0.000395596 -0.000106171 10 6 -0.000259019 -0.000767265 0.000052202 11 6 -0.000400312 -0.000199490 -0.000324159 12 6 0.000560666 0.000576160 0.000478220 13 6 -0.000002182 -0.000725939 0.000008043 14 6 -0.000236890 0.000499088 -0.000186509 15 6 -0.000202936 0.000604693 0.000168663 16 1 -0.000015916 -0.000045031 -0.000072267 17 1 -0.000049869 0.000027561 -0.000030952 18 1 0.000027667 0.000057460 -0.000001668 19 1 0.000000271 -0.000140643 0.000114981 20 1 0.000258055 -0.000079967 -0.000429474 21 1 0.000092272 0.000057225 0.000132972 22 1 -0.000008344 0.000220968 0.000004186 23 1 -0.000034338 -0.000022490 0.000044359 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162826 RMS 0.000347248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000930834 RMS 0.000151135 Search for a saddle point. Step number 65 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00686 0.00002 0.00022 0.00246 0.00533 Eigenvalues --- 0.00589 0.00755 0.00870 0.01037 0.01325 Eigenvalues --- 0.01471 0.01522 0.01677 0.01689 0.01861 Eigenvalues --- 0.02169 0.02297 0.02557 0.02676 0.02967 Eigenvalues --- 0.03225 0.03585 0.04055 0.04481 0.04637 Eigenvalues --- 0.04906 0.05624 0.05672 0.05760 0.06028 Eigenvalues --- 0.06952 0.07281 0.08536 0.08863 0.08999 Eigenvalues --- 0.10038 0.10221 0.11334 0.13928 0.18758 Eigenvalues --- 0.20801 0.21570 0.22875 0.23283 0.23732 Eigenvalues --- 0.23977 0.25099 0.25380 0.26255 0.26521 Eigenvalues --- 0.26684 0.27639 0.28525 0.29530 0.30467 Eigenvalues --- 0.32097 0.32545 0.33070 0.39281 0.42139 Eigenvalues --- 0.58571 0.58890 0.67884 Eigenvectors required to have negative eigenvalues: D33 R14 A15 D17 D11 1 -0.32940 0.24832 0.22027 -0.21262 0.20660 D12 D13 R12 D20 D19 1 0.18989 0.18071 -0.17988 -0.16634 -0.16543 RFO step: Lambda0=1.940172630D-05 Lambda=-1.25900389D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.02852380 RMS(Int)= 0.00297774 Iteration 2 RMS(Cart)= 0.00328206 RMS(Int)= 0.00020571 Iteration 3 RMS(Cart)= 0.00000548 RMS(Int)= 0.00020566 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07365 0.00000 0.00000 0.00004 0.00004 2.07369 R2 2.07364 0.00003 0.00000 0.00000 0.00000 2.07364 R3 2.75497 -0.00016 0.00000 -0.00029 -0.00028 2.75469 R4 2.75493 0.00012 0.00000 0.00009 0.00012 2.75505 R5 2.54321 -0.00093 0.00000 -0.00161 -0.00159 2.54162 R6 2.02200 -0.00013 0.00000 -0.00076 -0.00047 2.02153 R7 2.65255 -0.00016 0.00000 0.00083 0.00084 2.65339 R8 6.83739 0.00010 0.00000 0.06246 0.06220 6.89959 R9 2.01978 -0.00007 0.00000 -0.00002 -0.00005 2.01973 R10 2.65446 0.00005 0.00000 -0.00044 -0.00046 2.65400 R11 5.34390 0.00024 0.00000 0.02034 0.02087 5.36477 R12 5.58406 0.00005 0.00000 0.09304 0.09299 5.67705 R13 5.53208 0.00004 0.00000 0.05358 0.05365 5.58573 R14 6.37132 -0.00005 0.00000 0.24681 0.24652 6.61785 R15 2.76894 -0.00031 0.00000 -0.00045 -0.00049 2.76845 R16 2.53592 0.00020 0.00000 0.00022 0.00018 2.53610 R17 2.05589 -0.00008 0.00000 0.00001 0.00001 2.05590 R18 2.53766 -0.00077 0.00000 -0.00101 -0.00099 2.53666 R19 2.05610 -0.00006 0.00000 -0.00009 -0.00009 2.05602 R20 2.83718 -0.00001 0.00000 0.00059 0.00095 2.83814 R21 2.05480 -0.00005 0.00000 -0.00018 -0.00018 2.05462 R22 2.90907 0.00062 0.00000 0.00194 0.00189 2.91096 R23 2.09319 -0.00011 0.00000 -0.00063 -0.00065 2.09254 R24 2.10242 0.00005 0.00000 -0.00002 -0.00002 2.10240 R25 2.83655 0.00021 0.00000 0.00098 0.00092 2.83746 R26 2.09915 0.00037 0.00000 0.00126 0.00105 2.10021 R27 2.09415 0.00011 0.00000 -0.00047 -0.00047 2.09368 R28 2.05478 0.00006 0.00000 -0.00037 -0.00037 2.05441 A1 2.03244 -0.00002 0.00000 -0.00003 -0.00003 2.03241 A2 1.89302 -0.00003 0.00000 -0.00026 -0.00028 1.89275 A3 1.89248 0.00001 0.00000 0.00006 0.00003 1.89251 A4 1.89156 0.00008 0.00000 0.00043 0.00045 1.89201 A5 1.89200 0.00004 0.00000 0.00005 0.00007 1.89207 A6 1.85453 -0.00009 0.00000 -0.00029 -0.00027 1.85426 A7 2.37482 0.00030 0.00000 0.00670 0.00652 2.38133 A8 1.93098 -0.00008 0.00000 -0.00237 -0.00245 1.92853 A9 1.78928 0.00021 0.00000 0.02542 0.02536 1.81464 A10 1.97737 -0.00023 0.00000 -0.00431 -0.00406 1.97331 A11 2.49481 -0.00012 0.00000 -0.00746 -0.00825 2.48656 A12 2.38537 -0.00018 0.00000 -0.00503 -0.00532 2.38005 A13 1.92864 0.00040 0.00000 0.00271 0.00280 1.93144 A14 1.96912 -0.00022 0.00000 0.00228 0.00247 1.97159 A15 1.91240 -0.00017 0.00000 0.02411 0.02396 1.93636 A16 0.75191 0.00010 0.00000 -0.00822 -0.00832 0.74359 A17 2.07490 0.00014 0.00000 0.00498 0.00456 2.07945 A18 2.42505 0.00022 0.00000 -0.03065 -0.03028 2.39477 A19 0.68428 -0.00001 0.00000 -0.02441 -0.02439 0.65989 A20 1.85557 -0.00026 0.00000 -0.00117 -0.00123 1.85434 A21 1.85505 0.00003 0.00000 0.00111 0.00113 1.85618 A22 2.10405 0.00015 0.00000 0.00167 0.00155 2.10560 A23 2.04130 -0.00009 0.00000 -0.00089 -0.00084 2.04046 A24 2.13781 -0.00006 0.00000 -0.00078 -0.00072 2.13709 A25 2.10654 0.00010 0.00000 -0.00017 -0.00020 2.10634 A26 2.04102 -0.00005 0.00000 -0.00027 -0.00026 2.04076 A27 2.13563 -0.00005 0.00000 0.00044 0.00045 2.13608 A28 1.50505 0.00008 0.00000 -0.03253 -0.03263 1.47242 A29 1.72020 -0.00004 0.00000 0.05740 0.05756 1.77776 A30 1.52361 0.00002 0.00000 -0.02068 -0.02065 1.50295 A31 2.12899 0.00017 0.00000 -0.00201 -0.00189 2.12710 A32 2.13506 -0.00008 0.00000 0.00014 -0.00040 2.13466 A33 2.01858 -0.00009 0.00000 0.00181 0.00223 2.02081 A34 1.98341 -0.00007 0.00000 -0.00227 -0.00255 1.98086 A35 1.92712 0.00003 0.00000 0.00042 0.00084 1.92797 A36 1.88259 -0.00003 0.00000 0.00031 0.00030 1.88288 A37 1.90895 0.00000 0.00000 0.00111 0.00087 1.90981 A38 1.91124 0.00009 0.00000 -0.00009 0.00007 1.91131 A39 1.84524 -0.00002 0.00000 0.00071 0.00068 1.84592 A40 1.98325 -0.00023 0.00000 -0.00239 -0.00235 1.98090 A41 1.91613 -0.00001 0.00000 -0.00265 -0.00266 1.91347 A42 1.90535 0.00023 0.00000 0.00262 0.00264 1.90799 A43 1.88640 0.00012 0.00000 0.00131 0.00126 1.88766 A44 1.92289 -0.00004 0.00000 0.00067 0.00070 1.92359 A45 1.84467 -0.00005 0.00000 0.00059 0.00056 1.84523 A46 1.18787 0.00010 0.00000 -0.03282 -0.03281 1.15506 A47 1.62542 -0.00013 0.00000 0.01730 0.01724 1.64267 A48 1.90027 0.00000 0.00000 0.01271 0.01269 1.91296 A49 1.30101 0.00008 0.00000 -0.04048 -0.04043 1.26058 A50 1.73156 -0.00011 0.00000 0.01731 0.01717 1.74873 A51 1.67430 0.00001 0.00000 0.02206 0.02202 1.69631 A52 2.13057 -0.00014 0.00000 -0.00374 -0.00360 2.12697 A53 2.13654 0.00009 0.00000 0.00111 0.00126 2.13780 A54 2.01581 0.00005 0.00000 0.00257 0.00228 2.01809 A55 1.50893 0.00000 0.00000 -0.02460 -0.02504 1.48389 A56 1.82379 -0.00010 0.00000 -0.01694 -0.01676 1.80703 D1 2.02597 -0.00003 0.00000 -0.00051 -0.00049 2.02548 D2 -2.03571 -0.00001 0.00000 -0.00043 -0.00041 -2.03612 D3 -0.00551 0.00002 0.00000 -0.00031 -0.00025 -0.00576 D4 -2.02722 0.00001 0.00000 0.00170 0.00169 -2.02553 D5 2.03453 0.00000 0.00000 0.00166 0.00165 2.03619 D6 0.00463 -0.00006 0.00000 0.00128 0.00124 0.00587 D7 -0.00703 0.00002 0.00000 -0.00548 -0.00582 -0.01285 D8 -3.13574 0.00006 0.00000 -0.00123 -0.00153 -3.13726 D9 3.12714 -0.00012 0.00000 -0.00253 -0.00255 3.12459 D10 -0.00157 -0.00007 0.00000 0.00172 0.00174 0.00017 D11 0.27942 -0.00010 0.00000 -0.03247 -0.03274 0.24667 D12 -2.84929 -0.00006 0.00000 -0.02823 -0.02846 -2.87775 D13 -0.28699 -0.00027 0.00000 -0.02815 -0.02878 -0.31576 D14 2.86217 -0.00013 0.00000 -0.03116 -0.03211 2.83006 D15 -0.00202 0.00009 0.00000 -0.00186 -0.00184 -0.00386 D16 3.13396 -0.00002 0.00000 0.00042 0.00065 3.13462 D17 2.65114 0.00016 0.00000 0.05898 0.05845 2.70959 D18 1.41929 -0.00026 0.00000 -0.00376 -0.00384 1.41545 D19 -0.73540 -0.00014 0.00000 0.00149 0.00151 -0.73389 D20 -2.80039 -0.00014 0.00000 -0.01167 -0.01177 -2.81216 D21 -1.25574 -0.00029 0.00000 -0.05813 -0.05808 -1.31381 D22 2.87276 -0.00017 0.00000 -0.05288 -0.05272 2.82003 D23 0.80777 -0.00017 0.00000 -0.06603 -0.06601 0.74176 D24 -0.78314 0.00004 0.00000 0.06474 0.06504 -0.71810 D25 -0.00760 0.00009 0.00000 0.04352 0.04308 0.03547 D26 2.34536 0.00000 0.00000 0.06043 0.06068 2.40604 D27 3.12090 0.00005 0.00000 0.03921 0.03872 -3.12357 D28 0.00447 0.00003 0.00000 -0.00083 -0.00088 0.00359 D29 -3.12753 0.00006 0.00000 0.00239 0.00239 -3.12513 D30 2.30876 -0.00013 0.00000 -0.00104 -0.00116 2.30761 D31 0.19898 -0.00001 0.00000 0.00769 0.00771 0.20668 D32 -1.84452 -0.00004 0.00000 -0.00361 -0.00396 -1.84848 D33 1.98159 0.00015 0.00000 0.02342 0.02356 2.00515 D34 -0.27581 0.00004 0.00000 -0.00869 -0.00868 -0.28449 D35 -0.20649 0.00003 0.00000 -0.04102 -0.04071 -0.24720 D36 1.91922 0.00021 0.00000 -0.04657 -0.04706 1.87216 D37 -2.34732 0.00012 0.00000 -0.04660 -0.04706 -2.39438 D38 -2.53353 -0.00016 0.00000 0.00505 0.00533 -2.52821 D39 -0.40782 0.00001 0.00000 -0.00050 -0.00102 -0.40884 D40 1.60883 -0.00008 0.00000 -0.00052 -0.00103 1.60780 D41 -0.76264 0.00006 0.00000 -0.02541 -0.02524 -0.78788 D42 0.56168 0.00001 0.00000 -0.00343 -0.00345 0.55823 D43 -0.17646 -0.00006 0.00000 -0.00536 -0.00528 -0.18174 D44 2.96489 -0.00008 0.00000 -0.00347 -0.00345 2.96144 D45 2.95709 0.00002 0.00000 -0.00620 -0.00612 2.95097 D46 -0.18475 0.00000 0.00000 -0.00431 -0.00429 -0.18904 D47 -1.41613 0.00009 0.00000 -0.00402 -0.00398 -1.42011 D48 -1.62283 0.00011 0.00000 0.00014 0.00011 -1.62272 D49 -0.02932 0.00006 0.00000 -0.00307 -0.00302 -0.03233 D50 3.13819 0.00007 0.00000 -0.00024 -0.00023 3.13796 D51 1.73397 0.00001 0.00000 -0.00314 -0.00309 1.73088 D52 1.52727 0.00002 0.00000 0.00102 0.00100 1.52827 D53 3.12078 -0.00002 0.00000 -0.00219 -0.00213 3.11865 D54 0.00510 -0.00002 0.00000 0.00064 0.00066 0.00576 D55 1.68319 -0.00009 0.00000 0.04773 0.04781 1.73100 D56 -0.02277 -0.00009 0.00000 0.00030 0.00017 -0.02260 D57 -3.12697 0.00000 0.00000 0.00220 0.00208 -3.12489 D58 -1.45814 -0.00006 0.00000 0.04573 0.04588 -1.41227 D59 3.11908 -0.00006 0.00000 -0.00170 -0.00176 3.11733 D60 0.01488 0.00002 0.00000 0.00021 0.00015 0.01504 D61 -1.20094 0.00004 0.00000 0.01450 0.01473 -1.18621 D62 0.95143 0.00002 0.00000 0.01462 0.01465 0.96609 D63 2.95986 -0.00001 0.00000 0.01587 0.01608 2.97594 D64 0.38552 0.00013 0.00000 0.01146 0.01145 0.39697 D65 2.53790 0.00011 0.00000 0.01158 0.01137 2.54927 D66 -1.73686 0.00009 0.00000 0.01282 0.01280 -1.72407 D67 -2.79112 0.00006 0.00000 0.00965 0.00961 -2.78151 D68 -0.63874 0.00003 0.00000 0.00977 0.00953 -0.62921 D69 1.36968 0.00001 0.00000 0.01101 0.01096 1.38064 D70 -0.54188 0.00000 0.00000 -0.01846 -0.01832 -0.56020 D71 1.57280 -0.00001 0.00000 -0.02034 -0.02023 1.55257 D72 -2.69580 0.00005 0.00000 -0.01962 -0.01956 -2.71536 D73 -2.70416 0.00001 0.00000 -0.01822 -0.01826 -2.72241 D74 -0.58947 -0.00001 0.00000 -0.02010 -0.02017 -0.60964 D75 1.42511 0.00005 0.00000 -0.01939 -0.01950 1.40562 D76 1.56447 -0.00001 0.00000 -0.01965 -0.01960 1.54487 D77 -2.60403 -0.00003 0.00000 -0.02153 -0.02151 -2.62554 D78 -0.58945 0.00003 0.00000 -0.02081 -0.02084 -0.61028 D79 -0.77604 -0.00004 0.00000 0.02527 0.02538 -0.75066 D80 1.41898 -0.00010 0.00000 0.02345 0.02334 1.44231 D81 -2.80784 -0.00001 0.00000 0.02429 0.02423 -2.78361 D82 1.54304 -0.00003 0.00000 -0.01245 -0.01261 1.53043 D83 1.74381 -0.00006 0.00000 -0.02272 -0.02286 1.72095 D84 0.39177 -0.00009 0.00000 0.01468 0.01459 0.40636 D85 -2.77406 -0.00009 0.00000 0.01202 0.01197 -2.76209 D86 -0.58820 0.00006 0.00000 -0.00843 -0.00857 -0.59677 D87 -0.38743 0.00003 0.00000 -0.01871 -0.01882 -0.40626 D88 -1.73947 0.00000 0.00000 0.01869 0.01862 -1.72085 D89 1.37789 -0.00001 0.00000 0.01603 0.01601 1.39389 D90 -2.59584 0.00007 0.00000 -0.01023 -0.01032 -2.60615 D91 -2.39507 0.00004 0.00000 -0.02050 -0.02057 -2.41564 D92 2.53608 0.00001 0.00000 0.01690 0.01688 2.55296 D93 -0.62975 0.00001 0.00000 0.01423 0.01426 -0.61549 D94 -1.79442 0.00021 0.00000 0.01404 0.01393 -1.78050 D95 0.37754 -0.00001 0.00000 0.01023 0.01014 0.38768 D96 2.43600 -0.00002 0.00000 0.01197 0.01186 2.44786 Item Value Threshold Converged? Maximum Force 0.000931 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.142085 0.001800 NO RMS Displacement 0.031008 0.001200 NO Predicted change in Energy=-4.683077D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.677728 -0.112742 -0.300659 2 6 0 1.530434 0.685689 -0.264849 3 6 0 1.483425 -0.554536 -0.783084 4 1 0 4.130634 -0.512734 0.615344 5 1 0 0.826035 1.457927 -0.037183 6 1 0 0.723496 -1.214021 -1.143513 7 1 0 4.370222 0.192550 -1.095247 8 8 0 2.769378 -1.116025 -0.842206 9 8 0 2.852049 1.034563 0.056334 10 6 0 -1.311290 0.672024 1.495342 11 6 0 -1.164181 -0.773270 1.306364 12 6 0 -1.831644 -1.407874 0.329808 13 6 0 -2.773099 -0.682374 -0.588312 14 6 0 -2.491133 0.828731 -0.687952 15 6 0 -1.944893 1.420642 0.579260 16 1 0 -0.893583 1.094472 2.406750 17 1 0 -0.497211 -1.294206 1.990113 18 1 0 -1.753917 -2.481316 0.175499 19 1 0 -2.747462 -1.129335 -1.601097 20 1 0 -1.759516 1.019169 -1.502592 21 1 0 -2.074016 2.494340 0.690561 22 1 0 -3.418429 1.355632 -0.987948 23 1 0 -3.808010 -0.843278 -0.213044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291211 0.000000 3 C 2.289734 1.344967 0.000000 4 H 1.097351 2.995329 2.994172 0.000000 5 H 3.266279 1.069749 2.244669 3.902521 0.000000 6 H 3.263542 2.243233 1.068794 3.897945 2.893750 7 H 1.097324 2.999524 2.998197 1.865730 3.909213 8 O 1.457721 2.261525 1.404436 2.083609 3.324135 9 O 1.457909 1.404115 2.258980 2.083603 2.071887 10 C 5.360204 3.342732 3.808689 5.638492 2.744893 11 C 5.144211 3.443576 3.379860 5.346069 3.277853 12 C 5.694562 4.005020 3.599499 6.035856 3.925654 13 C 6.482314 4.527319 4.262895 7.009929 4.223553 14 C 6.252297 4.046292 4.209464 6.880836 3.438458 15 C 5.894013 3.651105 4.184576 6.375835 2.838914 16 H 5.448332 3.630483 4.306325 5.570907 3.010315 17 H 4.906487 3.621627 3.487212 4.890566 3.665399 18 H 5.944715 4.583752 3.887383 6.220669 4.713706 19 H 6.633827 4.835314 4.347406 7.252655 4.680772 20 H 5.682384 3.530862 3.675718 6.444086 3.004164 21 H 6.392335 4.144404 4.911482 6.895348 3.164499 22 H 7.279007 5.046082 5.264873 7.940384 4.350850 23 H 7.521811 5.553324 5.329878 7.988589 5.176953 6 7 8 9 10 6 H 0.000000 7 H 3.908885 0.000000 8 O 2.070271 2.083051 0.000000 9 O 3.320618 2.083261 2.332217 0.000000 10 C 3.828979 6.262638 5.031213 4.419906 0.000000 11 C 3.124017 6.109842 4.495189 4.578312 1.465001 12 C 2.955841 6.561652 4.756910 5.289354 2.440331 13 C 3.580094 7.214535 5.565211 5.916564 2.883209 14 C 3.835910 6.902812 5.610601 5.398697 2.486636 15 C 4.126705 6.647771 5.538916 4.840781 1.342046 16 H 4.533040 6.386321 5.372085 4.422421 1.087937 17 H 3.363951 5.951621 4.327168 4.514445 2.184854 18 H 3.079514 6.802164 4.833212 5.795734 3.446949 19 H 3.502014 7.257044 5.568807 6.227684 3.859458 20 H 3.358783 6.198622 5.050351 4.867958 3.051069 21 H 4.994180 7.072167 6.232381 5.176804 2.133133 22 H 4.876767 7.875745 6.664780 6.364944 3.327775 23 H 4.640880 8.290640 6.613038 6.924972 3.383539 11 12 13 14 15 11 C 0.000000 12 C 1.342345 0.000000 13 C 2.487303 1.501877 0.000000 14 C 2.881754 2.544241 1.540412 0.000000 15 C 2.439557 2.841752 2.543979 1.501521 0.000000 16 H 2.184613 3.384580 3.957292 3.492845 2.133391 17 H 1.087997 2.133130 3.493176 3.956592 3.384773 18 H 2.131681 1.087258 2.204163 3.499349 3.927439 19 H 3.329698 2.155157 1.107324 2.175674 3.449704 20 H 3.384892 3.041945 2.181400 1.111381 2.128298 21 H 3.447359 3.926342 3.495103 2.201940 1.087146 22 H 3.857165 3.448381 2.174770 1.107926 2.152134 23 H 3.050137 2.125907 1.112545 2.180669 3.037152 16 17 18 19 20 16 H 0.000000 17 H 2.456925 0.000000 18 H 4.301734 2.506264 0.000000 19 H 4.944191 4.241179 2.443620 0.000000 20 H 4.004805 4.375397 3.881934 2.366814 0.000000 21 H 2.509652 4.304443 5.012475 4.340074 2.661759 22 H 4.238753 4.942065 4.341242 2.645980 1.769197 23 H 4.371737 4.002328 2.655830 1.770108 3.054173 21 22 23 21 H 0.000000 22 H 2.433413 0.000000 23 H 3.868195 2.363780 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.579490 -0.013919 0.080056 2 6 0 1.424091 0.636341 -0.345463 3 6 0 1.455253 -0.706124 -0.421297 4 1 0 3.944501 -0.063899 1.113713 5 1 0 0.684700 1.401903 -0.453066 6 1 0 0.749542 -1.487020 -0.607025 7 1 0 4.343177 0.047736 -0.705502 8 8 0 2.751586 -1.186524 -0.173958 9 8 0 2.698710 1.141382 -0.042445 10 6 0 -1.581609 1.054755 1.056161 11 6 0 -1.386857 -0.361767 1.375167 12 6 0 -1.938211 -1.318046 0.611343 13 6 0 -2.795470 -0.987969 -0.576846 14 6 0 -2.535342 0.417888 -1.150229 15 6 0 -2.133359 1.423619 -0.110286 16 1 0 -1.267725 1.776338 1.807428 17 1 0 -0.782796 -0.591150 2.250513 18 1 0 -1.823504 -2.376405 0.832361 19 1 0 -2.657573 -1.742654 -1.375345 20 1 0 -1.728380 0.366767 -1.912703 21 1 0 -2.294799 2.465271 -0.376341 22 1 0 -3.437609 0.765976 -1.690829 23 1 0 -3.859824 -1.070394 -0.263617 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1296687 0.5417342 0.5049863 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 347.2866369627 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002406 -0.001946 -0.000813 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.589695856093E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9984 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 -0.000028215 0.000069351 -0.000120409 2 6 0.000803784 -0.000348154 -0.000498508 3 6 -0.000383550 -0.000192993 0.000379964 4 1 0.000010633 0.000013206 0.000008420 5 1 0.000057575 -0.000167193 0.000292618 6 1 -0.000022918 0.000048722 -0.000032792 7 1 0.000031277 0.000016884 0.000006119 8 8 -0.000156078 -0.000035443 -0.000123392 9 8 -0.000002638 0.000549967 0.000066980 10 6 -0.000197880 -0.000242774 0.000370197 11 6 -0.000122695 -0.000037469 0.000141463 12 6 0.000016746 0.000399989 -0.000049977 13 6 0.000103707 -0.000290271 0.000203920 14 6 -0.000145732 0.000091824 -0.000214418 15 6 -0.000035554 0.000075074 -0.000267772 16 1 -0.000034105 -0.000017833 0.000017481 17 1 0.000017685 0.000000194 -0.000004034 18 1 -0.000060444 0.000074881 -0.000169952 19 1 0.000030868 -0.000084109 0.000041739 20 1 0.000104218 0.000060394 -0.000162092 21 1 0.000050908 0.000015519 0.000095834 22 1 -0.000043145 0.000011418 0.000004514 23 1 0.000005556 -0.000011183 0.000014098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803784 RMS 0.000196541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294983 RMS 0.000081005 Search for a saddle point. Step number 66 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 55 57 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00678 -0.00001 0.00021 0.00250 0.00528 Eigenvalues --- 0.00588 0.00750 0.00871 0.01038 0.01313 Eigenvalues --- 0.01468 0.01517 0.01670 0.01687 0.01846 Eigenvalues --- 0.02168 0.02294 0.02527 0.02667 0.02962 Eigenvalues --- 0.03211 0.03571 0.04030 0.04403 0.04619 Eigenvalues --- 0.04873 0.05617 0.05671 0.05751 0.05980 Eigenvalues --- 0.06865 0.07278 0.08534 0.08846 0.08960 Eigenvalues --- 0.10026 0.10213 0.11306 0.13814 0.18589 Eigenvalues --- 0.20763 0.21560 0.22883 0.23215 0.23688 Eigenvalues --- 0.23968 0.25098 0.25378 0.26249 0.26514 Eigenvalues --- 0.26674 0.27633 0.28517 0.29469 0.30411 Eigenvalues --- 0.32040 0.32498 0.32963 0.39261 0.42132 Eigenvalues --- 0.58466 0.58865 0.67831 Eigenvectors required to have negative eigenvalues: D33 R14 D17 A15 D11 1 -0.33843 0.22913 -0.22731 0.21795 0.20930 D12 D13 R12 D20 D19 1 0.19417 0.19249 -0.18095 -0.16975 -0.16961 RFO step: Lambda0=1.155929267D-05 Lambda=-7.47604343D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.02809357 RMS(Int)= 0.00059484 Iteration 2 RMS(Cart)= 0.00071418 RMS(Int)= 0.00012897 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00012897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07369 0.00001 0.00000 -0.00001 -0.00001 2.07368 R2 2.07364 0.00002 0.00000 -0.00001 -0.00001 2.07363 R3 2.75469 0.00019 0.00000 0.00043 0.00040 2.75509 R4 2.75505 0.00004 0.00000 0.00035 0.00034 2.75539 R5 2.54162 -0.00006 0.00000 0.00082 0.00081 2.54243 R6 2.02153 0.00001 0.00000 0.00076 0.00084 2.02237 R7 2.65339 0.00002 0.00000 -0.00101 -0.00099 2.65241 R8 6.89959 0.00023 0.00000 0.07159 0.07144 6.97103 R9 2.01973 -0.00006 0.00000 -0.00006 -0.00014 2.01959 R10 2.65400 -0.00011 0.00000 0.00027 0.00026 2.65426 R11 5.36477 0.00015 0.00000 0.04532 0.04567 5.41044 R12 5.67705 0.00007 0.00000 0.16151 0.16144 5.83849 R13 5.58573 0.00007 0.00000 0.05640 0.05658 5.64231 R14 6.61785 -0.00015 0.00000 0.20832 0.20805 6.82589 R15 2.76845 -0.00015 0.00000 0.00042 0.00044 2.76889 R16 2.53610 0.00020 0.00000 0.00011 0.00008 2.53618 R17 2.05590 -0.00001 0.00000 -0.00011 -0.00011 2.05579 R18 2.53666 -0.00003 0.00000 0.00036 0.00041 2.53707 R19 2.05602 0.00001 0.00000 0.00003 0.00003 2.05604 R20 2.83814 -0.00023 0.00000 -0.00071 -0.00053 2.83761 R21 2.05462 -0.00005 0.00000 -0.00008 -0.00008 2.05454 R22 2.91096 0.00009 0.00000 -0.00105 -0.00105 2.90991 R23 2.09254 -0.00005 0.00000 -0.00019 -0.00021 2.09233 R24 2.10240 0.00000 0.00000 0.00003 0.00003 2.10243 R25 2.83746 0.00014 0.00000 -0.00027 -0.00029 2.83717 R26 2.10021 0.00015 0.00000 0.00015 0.00010 2.10031 R27 2.09368 0.00004 0.00000 0.00001 0.00001 2.09369 R28 2.05441 0.00002 0.00000 0.00008 0.00008 2.05449 A1 2.03241 -0.00001 0.00000 0.00004 0.00004 2.03246 A2 1.89275 -0.00003 0.00000 0.00001 0.00000 1.89275 A3 1.89251 -0.00004 0.00000 -0.00024 -0.00024 1.89227 A4 1.89201 0.00003 0.00000 -0.00015 -0.00014 1.89187 A5 1.89207 -0.00002 0.00000 -0.00002 -0.00002 1.89205 A6 1.85426 0.00009 0.00000 0.00041 0.00039 1.85465 A7 2.38133 -0.00019 0.00000 -0.00422 -0.00441 2.37692 A8 1.92853 0.00029 0.00000 0.00229 0.00219 1.93072 A9 1.81464 -0.00017 0.00000 0.00436 0.00433 1.81897 A10 1.97331 -0.00011 0.00000 0.00192 0.00222 1.97553 A11 2.48656 -0.00011 0.00000 0.00402 0.00358 2.49014 A12 2.38005 0.00011 0.00000 0.00278 0.00266 2.38271 A13 1.93144 -0.00013 0.00000 -0.00200 -0.00191 1.92953 A14 1.97159 0.00002 0.00000 -0.00072 -0.00069 1.97089 A15 1.93636 0.00000 0.00000 0.01824 0.01813 1.95449 A16 0.74359 0.00003 0.00000 -0.01617 -0.01619 0.72740 A17 2.07945 0.00006 0.00000 0.00603 0.00576 2.08521 A18 2.39477 0.00008 0.00000 -0.01561 -0.01544 2.37933 A19 0.65989 -0.00002 0.00000 -0.02115 -0.02108 0.63881 A20 1.85434 0.00000 0.00000 0.00060 0.00058 1.85492 A21 1.85618 -0.00026 0.00000 -0.00130 -0.00124 1.85494 A22 2.10560 -0.00008 0.00000 -0.00148 -0.00166 2.10394 A23 2.04046 0.00003 0.00000 0.00051 0.00060 2.04106 A24 2.13709 0.00005 0.00000 0.00097 0.00106 2.13815 A25 2.10634 -0.00001 0.00000 -0.00060 -0.00070 2.10564 A26 2.04076 0.00000 0.00000 0.00021 0.00026 2.04102 A27 2.13608 0.00000 0.00000 0.00039 0.00044 2.13653 A28 1.47242 0.00007 0.00000 -0.03395 -0.03396 1.43846 A29 1.77776 -0.00004 0.00000 0.04583 0.04592 1.82368 A30 1.50295 0.00001 0.00000 -0.00911 -0.00906 1.49390 A31 2.12710 0.00014 0.00000 0.00086 0.00108 2.12818 A32 2.13466 0.00000 0.00000 0.00033 0.00003 2.13469 A33 2.02081 -0.00014 0.00000 -0.00119 -0.00111 2.01970 A34 1.98086 -0.00002 0.00000 -0.00098 -0.00115 1.97971 A35 1.92797 0.00005 0.00000 0.00060 0.00081 1.92878 A36 1.88288 -0.00003 0.00000 0.00028 0.00031 1.88320 A37 1.90981 -0.00003 0.00000 0.00028 0.00021 1.91003 A38 1.91131 0.00006 0.00000 0.00044 0.00051 1.91182 A39 1.84592 -0.00003 0.00000 -0.00060 -0.00066 1.84526 A40 1.98090 -0.00010 0.00000 -0.00064 -0.00072 1.98018 A41 1.91347 0.00007 0.00000 0.00071 0.00090 1.91437 A42 1.90799 0.00002 0.00000 -0.00074 -0.00076 1.90722 A43 1.88766 -0.00001 0.00000 0.00001 -0.00010 1.88756 A44 1.92359 0.00003 0.00000 0.00038 0.00050 1.92410 A45 1.84523 -0.00001 0.00000 0.00037 0.00027 1.84550 A46 1.15506 0.00016 0.00000 -0.03022 -0.03027 1.12479 A47 1.64267 -0.00002 0.00000 0.02851 0.02851 1.67118 A48 1.91296 -0.00005 0.00000 0.00193 0.00194 1.91491 A49 1.26058 0.00013 0.00000 -0.03802 -0.03799 1.22259 A50 1.74873 -0.00002 0.00000 0.03084 0.03078 1.77951 A51 1.69631 -0.00003 0.00000 0.00890 0.00888 1.70519 A52 2.12697 0.00005 0.00000 0.00119 0.00150 2.12847 A53 2.13780 -0.00005 0.00000 -0.00078 -0.00079 2.13701 A54 2.01809 0.00000 0.00000 -0.00041 -0.00070 2.01738 A55 1.48389 0.00000 0.00000 -0.02060 -0.02082 1.46306 A56 1.80703 0.00001 0.00000 -0.02328 -0.02323 1.78379 D1 2.02548 0.00000 0.00000 0.00057 0.00057 2.02604 D2 -2.03612 -0.00002 0.00000 0.00053 0.00053 -2.03559 D3 -0.00576 0.00001 0.00000 0.00064 0.00064 -0.00512 D4 -2.02553 -0.00005 0.00000 -0.00119 -0.00119 -2.02672 D5 2.03619 0.00001 0.00000 -0.00106 -0.00107 2.03511 D6 0.00587 -0.00005 0.00000 -0.00109 -0.00110 0.00476 D7 -0.01285 0.00013 0.00000 0.00625 0.00613 -0.00672 D8 -3.13726 0.00005 0.00000 0.00080 0.00074 -3.13653 D9 3.12459 0.00001 0.00000 0.00468 0.00458 3.12917 D10 0.00017 -0.00007 0.00000 -0.00077 -0.00081 -0.00064 D11 0.24667 -0.00001 0.00000 -0.02129 -0.02127 0.22540 D12 -2.87775 -0.00008 0.00000 -0.02675 -0.02666 -2.90441 D13 -0.31576 -0.00021 0.00000 -0.02415 -0.02432 -0.34008 D14 2.83006 -0.00009 0.00000 -0.02255 -0.02274 2.80732 D15 -0.00386 0.00007 0.00000 0.00116 0.00120 -0.00267 D16 3.13462 -0.00002 0.00000 -0.00003 0.00001 3.13463 D17 2.70959 0.00014 0.00000 0.04318 0.04317 2.75277 D18 1.41545 0.00000 0.00000 0.00154 0.00137 1.41682 D19 -0.73389 -0.00004 0.00000 0.00780 0.00781 -0.72608 D20 -2.81216 -0.00001 0.00000 -0.00505 -0.00509 -2.81725 D21 -1.31381 -0.00014 0.00000 -0.03863 -0.03879 -1.35260 D22 2.82003 -0.00017 0.00000 -0.03237 -0.03235 2.78768 D23 0.74176 -0.00015 0.00000 -0.04522 -0.04525 0.69651 D24 -0.71810 0.00000 0.00000 0.03901 0.03912 -0.67898 D25 0.03547 0.00001 0.00000 0.01827 0.01818 0.05365 D26 2.40604 0.00008 0.00000 0.04455 0.04459 2.45063 D27 -3.12357 0.00008 0.00000 0.02380 0.02365 -3.09992 D28 0.00359 0.00003 0.00000 0.00005 0.00008 0.00367 D29 -3.12513 -0.00003 0.00000 -0.00408 -0.00399 -3.12912 D30 2.30761 0.00006 0.00000 0.00246 0.00215 2.30976 D31 0.20668 -0.00001 0.00000 0.01020 0.01029 0.21697 D32 -1.84848 0.00001 0.00000 0.00091 0.00068 -1.84779 D33 2.00515 0.00011 0.00000 0.01170 0.01184 2.01699 D34 -0.28449 0.00002 0.00000 -0.01092 -0.01085 -0.29534 D35 -0.24720 -0.00009 0.00000 -0.02313 -0.02278 -0.26998 D36 1.87216 0.00007 0.00000 -0.02798 -0.02828 1.84388 D37 -2.39438 -0.00008 0.00000 -0.02987 -0.03002 -2.42440 D38 -2.52821 -0.00016 0.00000 0.00246 0.00275 -2.52546 D39 -0.40884 0.00000 0.00000 -0.00238 -0.00275 -0.41159 D40 1.60780 -0.00014 0.00000 -0.00427 -0.00449 1.60331 D41 -0.78788 0.00000 0.00000 -0.00936 -0.00929 -0.79717 D42 0.55823 -0.00003 0.00000 -0.00155 -0.00155 0.55668 D43 -0.18174 -0.00004 0.00000 -0.00246 -0.00242 -0.18415 D44 2.96144 -0.00006 0.00000 -0.00227 -0.00223 2.95921 D45 2.95097 0.00000 0.00000 -0.00314 -0.00311 2.94785 D46 -0.18904 -0.00003 0.00000 -0.00295 -0.00293 -0.19197 D47 -1.42011 0.00004 0.00000 -0.01335 -0.01331 -1.43342 D48 -1.62272 0.00006 0.00000 -0.01214 -0.01219 -1.63491 D49 -0.03233 0.00010 0.00000 0.00163 0.00162 -0.03071 D50 3.13796 -0.00001 0.00000 0.00140 0.00139 3.13935 D51 1.73088 0.00000 0.00000 -0.01263 -0.01257 1.71831 D52 1.52827 0.00002 0.00000 -0.01142 -0.01145 1.51682 D53 3.11865 0.00006 0.00000 0.00235 0.00236 3.12101 D54 0.00576 -0.00004 0.00000 0.00212 0.00213 0.00789 D55 1.73100 -0.00007 0.00000 0.03339 0.03352 1.76452 D56 -0.02260 -0.00007 0.00000 0.00025 0.00019 -0.02240 D57 -3.12489 -0.00001 0.00000 0.00024 0.00022 -3.12467 D58 -1.41227 -0.00004 0.00000 0.03319 0.03332 -1.37894 D59 3.11733 -0.00004 0.00000 0.00005 -0.00001 3.11732 D60 0.01504 0.00002 0.00000 0.00004 0.00002 0.01506 D61 -1.18621 0.00002 0.00000 0.01441 0.01451 -1.17170 D62 0.96609 0.00001 0.00000 0.01452 0.01456 0.98065 D63 2.97594 -0.00002 0.00000 0.01428 0.01438 2.99032 D64 0.39697 0.00011 0.00000 0.00257 0.00260 0.39958 D65 2.54927 0.00010 0.00000 0.00268 0.00266 2.55193 D66 -1.72407 0.00007 0.00000 0.00244 0.00248 -1.72159 D67 -2.78151 0.00006 0.00000 0.00261 0.00260 -2.77891 D68 -0.62921 0.00005 0.00000 0.00272 0.00265 -0.62656 D69 1.38064 0.00002 0.00000 0.00248 0.00247 1.38311 D70 -0.56020 0.00001 0.00000 -0.00287 -0.00279 -0.56299 D71 1.55257 -0.00001 0.00000 -0.00277 -0.00275 1.54982 D72 -2.71536 0.00003 0.00000 -0.00235 -0.00235 -2.71771 D73 -2.72241 -0.00002 0.00000 -0.00316 -0.00318 -2.72559 D74 -0.60964 -0.00004 0.00000 -0.00307 -0.00314 -0.61278 D75 1.40562 0.00000 0.00000 -0.00265 -0.00274 1.40287 D76 1.54487 0.00000 0.00000 -0.00285 -0.00279 1.54208 D77 -2.62554 -0.00002 0.00000 -0.00275 -0.00276 -2.62830 D78 -0.61028 0.00002 0.00000 -0.00233 -0.00236 -0.61264 D79 -0.75066 -0.00004 0.00000 0.01788 0.01803 -0.73263 D80 1.44231 -0.00006 0.00000 0.01725 0.01728 1.45959 D81 -2.78361 -0.00002 0.00000 0.01758 0.01763 -2.76599 D82 1.53043 0.00008 0.00000 -0.01649 -0.01666 1.51377 D83 1.72095 0.00005 0.00000 -0.02509 -0.02520 1.69575 D84 0.40636 -0.00009 0.00000 0.00129 0.00130 0.40766 D85 -2.76209 0.00001 0.00000 0.00150 0.00151 -2.76057 D86 -0.59677 0.00005 0.00000 -0.01698 -0.01727 -0.61404 D87 -0.40626 0.00003 0.00000 -0.02558 -0.02581 -0.43206 D88 -1.72085 -0.00011 0.00000 0.00080 0.00070 -1.72015 D89 1.39389 -0.00002 0.00000 0.00100 0.00091 1.39480 D90 -2.60615 0.00006 0.00000 -0.01763 -0.01780 -2.62395 D91 -2.41564 0.00003 0.00000 -0.02623 -0.02635 -2.44198 D92 2.55296 -0.00011 0.00000 0.00015 0.00016 2.55312 D93 -0.61549 -0.00001 0.00000 0.00036 0.00037 -0.61512 D94 -1.78050 0.00006 0.00000 0.01189 0.01160 -1.76889 D95 0.38768 -0.00002 0.00000 0.01156 0.01122 0.39890 D96 2.44786 0.00000 0.00000 0.01220 0.01190 2.45975 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.122537 0.001800 NO RMS Displacement 0.028595 0.001200 NO Predicted change in Energy=-2.412402D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.713996 -0.104868 -0.295847 2 6 0 1.559093 0.667639 -0.239322 3 6 0 1.520007 -0.573150 -0.757985 4 1 0 4.180745 -0.500078 0.615262 5 1 0 0.845035 1.429581 -0.005062 6 1 0 0.765947 -1.240853 -1.115381 7 1 0 4.394805 0.209220 -1.097067 8 8 0 2.812319 -1.118740 -0.829331 9 8 0 2.878505 1.032528 0.070645 10 6 0 -1.306821 0.676206 1.470797 11 6 0 -1.161679 -0.768812 1.276464 12 6 0 -1.850517 -1.402437 0.313922 13 6 0 -2.813378 -0.677779 -0.581938 14 6 0 -2.532810 0.832583 -0.688019 15 6 0 -1.960168 1.423683 0.567680 16 1 0 -0.872139 1.098187 2.374382 17 1 0 -0.478787 -1.289883 1.944231 18 1 0 -1.775257 -2.475474 0.155907 19 1 0 -2.812305 -1.124761 -1.594916 20 1 0 -1.818177 1.023267 -1.517613 21 1 0 -2.087787 2.497298 0.681902 22 1 0 -3.466362 1.359190 -0.968516 23 1 0 -3.839247 -0.838518 -0.182508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289884 0.000000 3 C 2.290513 1.345398 0.000000 4 H 1.097345 2.994484 2.995109 0.000000 5 H 3.266500 1.070192 2.243526 3.903248 0.000000 6 H 3.263908 2.244750 1.068722 3.899323 2.893143 7 H 1.097317 2.997855 2.998590 1.865743 3.909299 8 O 1.457931 2.260495 1.404575 2.083790 3.323186 9 O 1.458091 1.403593 2.260608 2.083582 2.073254 10 C 5.379564 3.337371 3.810422 5.677056 2.715919 11 C 5.165771 3.429810 3.371751 5.389889 3.240700 12 C 5.746244 4.027001 3.632786 6.105832 3.922764 13 C 6.558711 4.587596 4.338221 7.098072 4.261190 14 C 6.328917 4.119733 4.290256 6.967520 3.497524 15 C 5.939553 3.688910 4.225677 6.435366 2.863082 16 H 5.441517 3.595513 4.281057 5.583959 2.953009 17 H 4.899147 3.571099 3.436692 4.909296 3.598295 18 H 5.996312 4.599267 3.913157 6.291833 4.705454 19 H 6.732041 4.915227 4.446758 7.360562 4.735867 20 H 5.776707 3.628561 3.777440 6.546511 3.089595 21 H 6.433346 4.182827 4.951474 6.948611 3.195839 22 H 7.358906 5.124955 5.351835 8.027670 4.418297 23 H 7.589636 5.604803 5.396591 8.066675 5.207519 6 7 8 9 10 6 H 0.000000 7 H 3.907897 0.000000 8 O 2.069873 2.083128 0.000000 9 O 3.322322 2.083399 2.332872 0.000000 10 C 3.828812 6.270609 5.047746 4.427679 0.000000 11 C 3.107972 6.120842 4.511040 4.584966 1.465233 12 C 2.985784 6.602452 4.809320 5.324649 2.440230 13 C 3.662401 7.280798 5.648373 5.979009 2.883871 14 C 3.919639 6.967621 5.691927 5.467895 2.487567 15 C 4.167031 6.680717 5.584997 4.879837 1.342089 16 H 4.509200 6.370394 5.362255 4.402142 1.087879 17 H 3.303481 5.937061 4.307356 4.491695 2.185242 18 H 3.098093 6.844501 4.884391 5.828452 3.446949 19 H 3.612107 7.346414 5.676492 6.309779 3.861161 20 H 3.459151 6.280181 5.148148 4.957971 3.051644 21 H 5.034659 7.100987 6.274599 5.213755 2.132754 22 H 4.969329 7.945873 6.751396 6.437695 3.328713 23 H 4.715924 8.350675 6.688814 6.978044 3.382453 11 12 13 14 15 11 C 0.000000 12 C 1.342559 0.000000 13 C 2.487982 1.501598 0.000000 14 C 2.881607 2.542581 1.539858 0.000000 15 C 2.438645 2.839607 2.542779 1.501365 0.000000 16 H 2.185164 3.384647 3.957561 3.493805 2.133993 17 H 1.088012 2.133593 3.493782 3.956338 3.384201 18 H 2.131859 1.087218 2.203138 3.497047 3.925197 19 H 3.331080 2.155413 1.107213 2.175264 3.449279 20 H 3.383696 3.039672 2.181621 1.111434 2.128131 21 H 3.446542 3.924237 3.493549 2.201365 1.087191 22 H 3.857446 3.447054 2.173723 1.107932 2.152365 23 H 3.050054 2.125910 1.112559 2.180573 3.035008 16 17 18 19 20 16 H 0.000000 17 H 2.458177 0.000000 18 H 4.302128 2.506903 0.000000 19 H 4.945813 4.242421 2.442391 0.000000 20 H 4.006023 4.373670 3.878621 2.368184 0.000000 21 H 2.509940 4.304079 5.010270 4.339141 2.661451 22 H 4.239467 4.942396 4.339218 2.643895 1.769425 23 H 4.369467 4.002429 2.655975 1.769588 3.055073 21 22 23 21 H 0.000000 22 H 2.433031 0.000000 23 H 3.865552 2.363635 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.610084 -0.007466 0.057329 2 6 0 1.443418 0.629463 -0.321419 3 6 0 1.480456 -0.712836 -0.404830 4 1 0 3.996641 -0.060214 1.082978 5 1 0 0.694114 1.388364 -0.410434 6 1 0 0.778273 -1.498345 -0.583936 7 1 0 4.356951 0.063472 -0.743459 8 8 0 2.785149 -1.184709 -0.185871 9 8 0 2.719290 1.142710 -0.040705 10 6 0 -1.571397 1.046440 1.047909 11 6 0 -1.377395 -0.373705 1.351980 12 6 0 -1.957960 -1.320546 0.597725 13 6 0 -2.846813 -0.977296 -0.562842 14 6 0 -2.590017 0.428719 -1.135854 15 6 0 -2.152009 1.424799 -0.101412 16 1 0 -1.233631 1.761190 1.795256 17 1 0 -0.749913 -0.613335 2.207908 18 1 0 -1.844961 -2.381247 0.807937 19 1 0 -2.739972 -1.728822 -1.368890 20 1 0 -1.804138 0.375649 -1.919986 21 1 0 -2.312972 2.469104 -0.357342 22 1 0 -3.503848 0.786665 -1.649957 23 1 0 -3.902265 -1.051904 -0.218977 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1549885 0.5323335 0.4956198 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.6099418514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002808 -0.001949 0.000288 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.589846807345E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9984 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 -0.000024494 -0.000028275 -0.000139455 2 6 -0.000153429 -0.000601808 -0.000599353 3 6 0.000316831 0.000414561 0.000475480 4 1 0.000003181 -0.000004278 -0.000004813 5 1 0.000319931 -0.000100780 0.000267675 6 1 -0.000093229 0.000152322 0.000093507 7 1 0.000028644 0.000010003 0.000003342 8 8 0.000032914 -0.000098001 -0.000080222 9 8 -0.000119891 0.000221530 -0.000075843 10 6 -0.000265299 -0.000532615 0.000133895 11 6 -0.000299541 -0.000011796 -0.000002658 12 6 0.000244610 0.000189163 0.000194742 13 6 0.000057962 -0.000379194 0.000209099 14 6 -0.000179329 0.000266143 -0.000215486 15 6 -0.000018263 0.000430524 -0.000063811 16 1 -0.000033585 -0.000017349 -0.000035498 17 1 -0.000031832 0.000009539 -0.000024768 18 1 0.000003394 0.000013091 -0.000118720 19 1 0.000093127 -0.000143813 -0.000014803 20 1 0.000090142 0.000022368 -0.000163037 21 1 0.000039576 0.000065629 0.000108097 22 1 -0.000008288 0.000121654 0.000001542 23 1 -0.000003133 0.000001381 0.000051088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000601808 RMS 0.000202169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520654 RMS 0.000091109 Search for a saddle point. Step number 67 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 54 55 56 57 58 59 60 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00209 -0.00006 0.00011 0.00226 0.00500 Eigenvalues --- 0.00585 0.00648 0.00864 0.01034 0.01101 Eigenvalues --- 0.01461 0.01508 0.01632 0.01667 0.01763 Eigenvalues --- 0.02157 0.02278 0.02452 0.02641 0.02962 Eigenvalues --- 0.03197 0.03452 0.03840 0.04124 0.04602 Eigenvalues --- 0.04833 0.05581 0.05668 0.05712 0.05944 Eigenvalues --- 0.06797 0.07274 0.08531 0.08828 0.08938 Eigenvalues --- 0.10007 0.10209 0.11278 0.13756 0.18496 Eigenvalues --- 0.20710 0.21564 0.22875 0.23143 0.23664 Eigenvalues --- 0.23960 0.25095 0.25386 0.26243 0.26508 Eigenvalues --- 0.26663 0.27628 0.28507 0.29418 0.30364 Eigenvalues --- 0.31981 0.32457 0.32898 0.39258 0.42120 Eigenvalues --- 0.58358 0.58888 0.67728 Eigenvectors required to have negative eigenvalues: D33 D17 A15 D11 D12 1 -0.31053 -0.23096 0.20596 0.20279 0.18354 R14 D20 D18 D19 D77 1 0.16863 -0.16325 -0.15853 -0.15655 0.14802 RFO step: Lambda0=1.895076440D-05 Lambda=-1.10240953D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.329 Iteration 1 RMS(Cart)= 0.02998612 RMS(Int)= 0.00306691 Iteration 2 RMS(Cart)= 0.00314464 RMS(Int)= 0.00028469 Iteration 3 RMS(Cart)= 0.00000547 RMS(Int)= 0.00028464 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07368 0.00000 0.00000 0.00001 0.00001 2.07369 R2 2.07363 0.00002 0.00000 -0.00001 -0.00001 2.07361 R3 2.75509 -0.00007 0.00000 -0.00024 -0.00015 2.75494 R4 2.75539 0.00005 0.00000 0.00047 0.00053 2.75592 R5 2.54243 -0.00052 0.00000 -0.00023 -0.00009 2.54234 R6 2.02237 -0.00006 0.00000 -0.00245 -0.00186 2.02051 R7 2.65241 -0.00003 0.00000 0.00048 0.00043 2.65284 R8 6.97103 0.00015 0.00000 0.07767 0.07721 7.04824 R9 2.01959 -0.00005 0.00000 0.00098 0.00116 2.02075 R10 2.65426 0.00003 0.00000 -0.00068 -0.00069 2.65357 R11 5.41044 0.00021 0.00000 0.03783 0.03832 5.44876 R12 5.83849 0.00003 0.00000 -0.03884 -0.03880 5.79969 R13 5.64231 0.00011 0.00000 0.05938 0.05961 5.70193 R14 6.82589 -0.00012 0.00000 0.24894 0.24863 7.07452 R15 2.76889 -0.00018 0.00000 -0.00041 -0.00047 2.76842 R16 2.53618 0.00017 0.00000 0.00009 0.00004 2.53623 R17 2.05579 -0.00005 0.00000 -0.00007 -0.00007 2.05572 R18 2.53707 -0.00031 0.00000 -0.00137 -0.00139 2.53568 R19 2.05604 -0.00004 0.00000 -0.00026 -0.00026 2.05578 R20 2.83761 -0.00007 0.00000 0.00119 0.00163 2.83924 R21 2.05454 0.00000 0.00000 -0.00039 -0.00039 2.05416 R22 2.90991 0.00041 0.00000 0.00127 0.00102 2.91093 R23 2.09233 0.00003 0.00000 -0.00096 -0.00106 2.09127 R24 2.10243 0.00002 0.00000 0.00000 0.00000 2.10244 R25 2.83717 0.00013 0.00000 -0.00023 -0.00031 2.83686 R26 2.10031 0.00013 0.00000 0.00027 -0.00004 2.10026 R27 2.09369 0.00006 0.00000 -0.00057 -0.00057 2.09312 R28 2.05449 0.00007 0.00000 -0.00054 -0.00054 2.05396 A1 2.03246 -0.00001 0.00000 0.00003 0.00003 2.03249 A2 1.89275 -0.00002 0.00000 -0.00011 -0.00015 1.89259 A3 1.89227 0.00001 0.00000 -0.00010 -0.00015 1.89213 A4 1.89187 0.00005 0.00000 0.00014 0.00015 1.89202 A5 1.89205 0.00002 0.00000 0.00004 0.00004 1.89210 A6 1.85465 -0.00005 0.00000 0.00001 0.00009 1.85474 A7 2.37692 0.00015 0.00000 0.00565 0.00565 2.38257 A8 1.93072 -0.00004 0.00000 -0.00277 -0.00264 1.92808 A9 1.81897 0.00010 0.00000 0.03269 0.03242 1.85139 A10 1.97553 -0.00011 0.00000 -0.00289 -0.00301 1.97253 A11 2.49014 -0.00006 0.00000 -0.02654 -0.02650 2.46364 A12 2.38271 -0.00009 0.00000 -0.00700 -0.00714 2.37557 A13 1.92953 0.00020 0.00000 0.00297 0.00290 1.93243 A14 1.97089 -0.00012 0.00000 0.00408 0.00428 1.97518 A15 1.95449 -0.00009 0.00000 0.04628 0.04615 2.00064 A16 0.72740 0.00004 0.00000 0.00177 0.00156 0.72897 A17 2.08521 0.00011 0.00000 -0.00230 -0.00299 2.08222 A18 2.37933 0.00013 0.00000 -0.04615 -0.04554 2.33379 A19 0.63881 0.00000 0.00000 -0.02506 -0.02499 0.61382 A20 1.85492 -0.00012 0.00000 -0.00142 -0.00144 1.85348 A21 1.85494 0.00001 0.00000 0.00120 0.00109 1.85603 A22 2.10394 0.00010 0.00000 0.00195 0.00189 2.10583 A23 2.04106 -0.00004 0.00000 -0.00115 -0.00112 2.03994 A24 2.13815 -0.00005 0.00000 -0.00081 -0.00078 2.13737 A25 2.10564 0.00007 0.00000 -0.00143 -0.00132 2.10432 A26 2.04102 -0.00003 0.00000 0.00014 0.00008 2.04110 A27 2.13653 -0.00005 0.00000 0.00129 0.00123 2.13776 A28 1.43846 0.00009 0.00000 -0.02225 -0.02238 1.41608 A29 1.82368 -0.00006 0.00000 0.06056 0.06063 1.88431 A30 1.49390 0.00002 0.00000 -0.03537 -0.03509 1.45880 A31 2.12818 0.00003 0.00000 -0.00340 -0.00348 2.12471 A32 2.13469 0.00003 0.00000 0.00104 0.00036 2.13505 A33 2.01970 -0.00006 0.00000 0.00235 0.00312 2.02282 A34 1.97971 0.00002 0.00000 -0.00309 -0.00353 1.97618 A35 1.92878 -0.00001 0.00000 0.00082 0.00142 1.93019 A36 1.88320 -0.00004 0.00000 0.00080 0.00078 1.88398 A37 1.91003 -0.00002 0.00000 0.00088 0.00047 1.91050 A38 1.91182 0.00005 0.00000 -0.00022 0.00011 1.91193 A39 1.84526 0.00000 0.00000 0.00109 0.00107 1.84633 A40 1.98018 -0.00014 0.00000 -0.00551 -0.00523 1.97495 A41 1.91437 0.00001 0.00000 -0.00158 -0.00199 1.91238 A42 1.90722 0.00014 0.00000 0.00386 0.00396 1.91118 A43 1.88756 0.00005 0.00000 0.00125 0.00127 1.88883 A44 1.92410 -0.00002 0.00000 0.00159 0.00147 1.92556 A45 1.84550 -0.00004 0.00000 0.00076 0.00086 1.84636 A46 1.12479 0.00014 0.00000 -0.01465 -0.01467 1.11013 A47 1.67118 -0.00009 0.00000 -0.00602 -0.00622 1.66496 A48 1.91491 -0.00001 0.00000 0.01665 0.01675 1.93166 A49 1.22259 0.00012 0.00000 -0.01184 -0.01207 1.21052 A50 1.77951 -0.00008 0.00000 -0.01907 -0.01909 1.76042 A51 1.70519 0.00000 0.00000 0.02675 0.02695 1.73214 A52 2.12847 -0.00009 0.00000 -0.00423 -0.00444 2.12403 A53 2.13701 0.00005 0.00000 0.00046 0.00060 2.13762 A54 2.01738 0.00004 0.00000 0.00369 0.00374 2.02112 A55 1.46306 0.00002 0.00000 -0.02260 -0.02321 1.43985 A56 1.78379 -0.00001 0.00000 0.01525 0.01542 1.79921 D1 2.02604 -0.00001 0.00000 -0.00017 -0.00015 2.02590 D2 -2.03559 0.00000 0.00000 -0.00012 -0.00011 -2.03571 D3 -0.00512 0.00002 0.00000 0.00000 0.00005 -0.00507 D4 -2.02672 -0.00001 0.00000 0.00102 0.00100 -2.02572 D5 2.03511 -0.00001 0.00000 0.00103 0.00103 2.03614 D6 0.00476 -0.00005 0.00000 0.00085 0.00079 0.00555 D7 -0.00672 0.00007 0.00000 0.00864 0.00801 0.00129 D8 -3.13653 0.00005 0.00000 0.00236 0.00190 -3.13463 D9 3.12917 -0.00004 0.00000 0.00777 0.00760 3.13677 D10 -0.00064 -0.00006 0.00000 0.00149 0.00149 0.00085 D11 0.22540 -0.00004 0.00000 0.00396 0.00366 0.22906 D12 -2.90441 -0.00006 0.00000 -0.00232 -0.00245 -2.90686 D13 -0.34008 -0.00019 0.00000 -0.02581 -0.02658 -0.36666 D14 2.80732 -0.00008 0.00000 -0.02492 -0.02616 2.78116 D15 -0.00267 0.00007 0.00000 -0.00144 -0.00140 -0.00407 D16 3.13463 -0.00001 0.00000 -0.00206 -0.00168 3.13295 D17 2.75277 0.00011 0.00000 0.02247 0.02178 2.77455 D18 1.41682 -0.00017 0.00000 -0.03825 -0.03868 1.37814 D19 -0.72608 -0.00009 0.00000 -0.03928 -0.03978 -0.76587 D20 -2.81725 -0.00009 0.00000 -0.04589 -0.04640 -2.86365 D21 -1.35260 -0.00020 0.00000 -0.05756 -0.05736 -1.40996 D22 2.78768 -0.00012 0.00000 -0.05859 -0.05847 2.72921 D23 0.69651 -0.00012 0.00000 -0.06520 -0.06509 0.63143 D24 -0.67898 0.00001 0.00000 0.04992 0.05044 -0.62854 D25 0.05365 0.00007 0.00000 0.02533 0.02480 0.07845 D26 2.45063 0.00003 0.00000 0.05630 0.05665 2.50728 D27 -3.09992 0.00009 0.00000 0.03171 0.03101 -3.06891 D28 0.00367 0.00002 0.00000 -0.00089 -0.00093 0.00274 D29 -3.12912 0.00001 0.00000 -0.00550 -0.00545 -3.13458 D30 2.30976 -0.00007 0.00000 0.00030 0.00056 2.31032 D31 0.21697 -0.00001 0.00000 -0.00044 -0.00040 0.21658 D32 -1.84779 -0.00003 0.00000 -0.00762 -0.00740 -1.85519 D33 2.01699 0.00009 0.00000 0.00405 0.00419 2.02118 D34 -0.29534 0.00001 0.00000 -0.00156 -0.00165 -0.29700 D35 -0.26998 0.00001 0.00000 -0.05994 -0.05960 -0.32959 D36 1.84388 0.00006 0.00000 -0.06835 -0.06854 1.77534 D37 -2.42440 0.00000 0.00000 -0.07246 -0.07302 -2.49742 D38 -2.52546 -0.00008 0.00000 0.00712 0.00713 -2.51833 D39 -0.41159 -0.00002 0.00000 -0.00128 -0.00181 -0.41340 D40 1.60331 -0.00008 0.00000 -0.00540 -0.00629 1.59702 D41 -0.79717 -0.00001 0.00000 -0.04083 -0.04050 -0.83768 D42 0.55668 0.00002 0.00000 -0.00584 -0.00596 0.55072 D43 -0.18415 -0.00003 0.00000 -0.00988 -0.00974 -0.19390 D44 2.95921 -0.00008 0.00000 -0.00873 -0.00882 2.95039 D45 2.94785 0.00002 0.00000 -0.01086 -0.01059 2.93726 D46 -0.19197 -0.00002 0.00000 -0.00972 -0.00967 -0.20164 D47 -1.43342 0.00007 0.00000 0.01222 0.01253 -1.42089 D48 -1.63491 0.00008 0.00000 0.02553 0.02577 -1.60913 D49 -0.03071 0.00009 0.00000 -0.00367 -0.00353 -0.03425 D50 3.13935 0.00002 0.00000 0.00003 0.00020 3.13955 D51 1.71831 0.00001 0.00000 0.01326 0.01343 1.73174 D52 1.51682 0.00002 0.00000 0.02657 0.02667 1.54349 D53 3.12101 0.00003 0.00000 -0.00263 -0.00264 3.11838 D54 0.00789 -0.00004 0.00000 0.00107 0.00110 0.00899 D55 1.76452 -0.00011 0.00000 0.05817 0.05795 1.82247 D56 -0.02240 -0.00010 0.00000 0.00036 0.00012 -0.02228 D57 -3.12467 -0.00003 0.00000 0.00032 0.00003 -3.12463 D58 -1.37894 -0.00007 0.00000 0.05696 0.05698 -1.32197 D59 3.11732 -0.00005 0.00000 -0.00085 -0.00085 3.11647 D60 0.01506 0.00001 0.00000 -0.00089 -0.00094 0.01412 D61 -1.17170 0.00004 0.00000 0.01009 0.01056 -1.16114 D62 0.98065 0.00003 0.00000 0.00961 0.00967 0.99032 D63 2.99032 0.00000 0.00000 0.01179 0.01214 3.00246 D64 0.39958 0.00012 0.00000 0.02012 0.02012 0.41970 D65 2.55193 0.00010 0.00000 0.01964 0.01923 2.57116 D66 -1.72159 0.00007 0.00000 0.02183 0.02171 -1.69988 D67 -2.77891 0.00006 0.00000 0.02014 0.02016 -2.75875 D68 -0.62656 0.00005 0.00000 0.01966 0.01926 -0.60730 D69 1.38311 0.00002 0.00000 0.02184 0.02174 1.40485 D70 -0.56299 0.00001 0.00000 -0.03090 -0.03079 -0.59378 D71 1.54982 -0.00002 0.00000 -0.03418 -0.03411 1.51570 D72 -2.71771 0.00002 0.00000 -0.03197 -0.03196 -2.74968 D73 -2.72559 0.00002 0.00000 -0.03043 -0.03046 -2.75606 D74 -0.61278 -0.00001 0.00000 -0.03370 -0.03379 -0.64657 D75 1.40287 0.00004 0.00000 -0.03150 -0.03164 1.37123 D76 1.54208 0.00000 0.00000 -0.03211 -0.03207 1.51001 D77 -2.62830 -0.00003 0.00000 -0.03539 -0.03540 -2.66369 D78 -0.61264 0.00002 0.00000 -0.03318 -0.03325 -0.64589 D79 -0.73263 -0.00006 0.00000 0.02943 0.02945 -0.70318 D80 1.45959 -0.00006 0.00000 0.02669 0.02626 1.48585 D81 -2.76599 -0.00001 0.00000 0.02747 0.02722 -2.73877 D82 1.51377 -0.00001 0.00000 0.00298 0.00273 1.51651 D83 1.69575 -0.00003 0.00000 -0.00179 -0.00215 1.69359 D84 0.40766 -0.00012 0.00000 0.02355 0.02337 0.43103 D85 -2.76057 -0.00006 0.00000 0.02004 0.01983 -2.74074 D86 -0.61404 0.00004 0.00000 0.00772 0.00777 -0.60626 D87 -0.43206 0.00001 0.00000 0.00294 0.00289 -0.42918 D88 -1.72015 -0.00008 0.00000 0.02829 0.02841 -1.69174 D89 1.39480 -0.00002 0.00000 0.02478 0.02487 1.41967 D90 -2.62395 0.00006 0.00000 0.00526 0.00524 -2.61871 D91 -2.44198 0.00004 0.00000 0.00048 0.00035 -2.44163 D92 2.55312 -0.00006 0.00000 0.02582 0.02587 2.57899 D93 -0.61512 0.00001 0.00000 0.02232 0.02233 -0.59278 D94 -1.76889 0.00015 0.00000 0.01318 0.01319 -1.75571 D95 0.39890 0.00001 0.00000 0.00615 0.00627 0.40517 D96 2.45975 -0.00001 0.00000 0.00901 0.00906 2.46882 Item Value Threshold Converged? Maximum Force 0.000521 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.143602 0.001800 NO RMS Displacement 0.032155 0.001200 NO Predicted change in Energy=-3.305154D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.743713 -0.082494 -0.292148 2 6 0 1.567171 0.632176 -0.251737 3 6 0 1.564070 -0.623656 -0.734275 4 1 0 4.222540 -0.437446 0.629214 5 1 0 0.836185 1.381924 -0.035539 6 1 0 0.824130 -1.316844 -1.074066 7 1 0 4.414378 0.226616 -1.103780 8 8 0 2.869969 -1.136442 -0.793246 9 8 0 2.877233 1.041758 0.042695 10 6 0 -1.316591 0.672556 1.464101 11 6 0 -1.163866 -0.768728 1.250674 12 6 0 -1.864681 -1.394794 0.292866 13 6 0 -2.847201 -0.660890 -0.575135 14 6 0 -2.554149 0.847522 -0.682992 15 6 0 -1.981026 1.429103 0.576729 16 1 0 -0.878069 1.084762 2.370292 17 1 0 -0.466434 -1.292218 1.901068 18 1 0 -1.785253 -2.465017 0.119913 19 1 0 -2.877880 -1.103966 -1.588754 20 1 0 -1.832796 1.028519 -1.508902 21 1 0 -2.113617 2.500071 0.706390 22 1 0 -3.479894 1.384597 -0.968281 23 1 0 -3.862914 -0.813079 -0.147399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291227 0.000000 3 C 2.288925 1.345350 0.000000 4 H 1.097349 2.995188 2.993533 0.000000 5 H 3.265592 1.069208 2.245084 3.901206 0.000000 6 H 3.264809 2.242100 1.069336 3.901756 2.891718 7 H 1.097309 2.999507 2.997291 1.865757 3.908880 8 O 1.457852 2.262415 1.404207 2.083612 3.324540 9 O 1.458372 1.403820 2.258691 2.083722 2.070680 10 C 5.409361 3.355862 3.848536 5.710614 2.717823 11 C 5.189947 3.417358 3.376789 5.432249 3.206220 12 C 5.789512 4.022785 3.661421 6.171215 3.887503 13 C 6.622293 4.611212 4.414297 7.175069 4.246361 14 C 6.378147 4.149414 4.373411 7.021150 3.492727 15 C 5.984355 3.729765 4.301192 6.478502 2.883361 16 H 5.460031 3.613734 4.303611 5.600418 2.969005 17 H 4.898874 3.531772 3.393369 4.933024 3.549408 18 H 6.034540 4.579244 3.916403 6.361133 4.657795 19 H 6.824228 4.955833 4.548819 7.468574 4.731427 20 H 5.814834 3.646550 3.855961 6.586934 3.069064 21 H 6.478815 4.237363 5.035730 6.984401 3.240685 22 H 7.402027 5.152905 5.434097 8.074609 4.415716 23 H 7.643002 5.620095 5.461910 8.131347 5.187685 6 7 8 9 10 6 H 0.000000 7 H 3.908073 0.000000 8 O 2.072887 2.083160 0.000000 9 O 3.320450 2.083668 2.333110 0.000000 10 C 3.870748 6.295782 5.088749 4.443520 0.000000 11 C 3.107567 6.136039 4.537031 4.589941 1.464983 12 C 3.017330 6.633714 4.864493 5.337145 2.438468 13 C 3.762695 7.334689 5.741058 6.004154 2.877382 14 C 4.031152 7.008777 5.776619 5.483089 2.484386 15 C 4.258432 6.720958 5.656059 4.902847 1.342113 16 H 4.530871 6.388708 5.384191 4.418354 1.087841 17 H 3.243083 5.929443 4.291292 4.481195 2.184958 18 H 3.090755 6.868605 4.926466 5.834570 3.445410 19 H 3.743674 7.428504 5.802728 6.355083 3.861811 20 H 3.570584 6.311447 5.226397 4.959033 3.038408 21 H 5.135097 7.145631 6.348958 5.241732 2.132883 22 H 5.082676 7.979900 6.834254 6.446136 3.332171 23 H 4.804255 8.396975 6.771513 6.993293 3.359733 11 12 13 14 15 11 C 0.000000 12 C 1.341825 0.000000 13 C 2.485724 1.502460 0.000000 14 C 2.878231 2.540796 1.540396 0.000000 15 C 2.439757 2.840512 2.538724 1.501201 0.000000 16 H 2.184182 3.381907 3.949724 3.491142 2.133531 17 H 1.087872 2.133525 3.492593 3.951507 3.384295 18 H 2.131229 1.087014 2.205832 3.494105 3.925707 19 H 3.333554 2.156769 1.106653 2.175664 3.451102 20 H 3.360480 3.019906 2.180606 1.111412 2.128919 21 H 3.447219 3.924659 3.488858 2.203490 1.086907 22 H 3.863231 3.453175 2.176897 1.107629 2.153054 23 H 3.039973 2.127243 1.112562 2.181128 3.015500 16 17 18 19 20 16 H 0.000000 17 H 2.457570 0.000000 18 H 4.299781 2.507440 0.000000 19 H 4.946092 4.246101 2.442506 0.000000 20 H 3.995349 4.345189 3.854879 2.376146 0.000000 21 H 2.509632 4.303711 5.010377 4.340607 2.674293 22 H 4.243284 4.947670 4.344594 2.634455 1.769743 23 H 4.341644 3.995231 2.667776 1.769862 3.060482 21 22 23 21 H 0.000000 22 H 2.432183 0.000000 23 H 3.842650 2.377042 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.635262 0.030156 0.043953 2 6 0 1.446616 0.605343 -0.314809 3 6 0 1.520912 -0.736282 -0.381806 4 1 0 4.035387 0.001545 1.065352 5 1 0 0.679527 1.345081 -0.401795 6 1 0 0.833966 -1.538822 -0.547680 7 1 0 4.370249 0.110325 -0.766882 8 8 0 2.839476 -1.171859 -0.173340 9 8 0 2.712584 1.154938 -0.057937 10 6 0 -1.584251 1.016816 1.065895 11 6 0 -1.375074 -0.410013 1.323925 12 6 0 -1.967358 -1.336557 0.555023 13 6 0 -2.883599 -0.958401 -0.574087 14 6 0 -2.620949 0.457314 -1.121429 15 6 0 -2.182677 1.427526 -0.063029 16 1 0 -1.242699 1.710296 1.831288 17 1 0 -0.727809 -0.670329 2.158640 18 1 0 -1.844508 -2.402308 0.730183 19 1 0 -2.808425 -1.692431 -1.398848 20 1 0 -1.830866 0.414080 -1.901901 21 1 0 -2.354438 2.477845 -0.283696 22 1 0 -3.529757 0.830512 -1.632931 23 1 0 -3.930396 -1.025846 -0.203332 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1730798 0.5243226 0.4876774 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 346.0203476780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007733 -0.000624 -0.001759 Ang= -0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.589894659123E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9984 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 -0.000034873 0.000181982 -0.000024428 2 6 0.001195207 -0.000928905 -0.000561647 3 6 -0.001012463 0.000230945 0.000062309 4 1 0.000014578 0.000006589 0.000000149 5 1 -0.000306485 0.000048406 0.000248097 6 1 0.000436527 -0.000035460 0.000205642 7 1 0.000012025 0.000040477 0.000011319 8 8 -0.000364470 0.000133473 -0.000054875 9 8 0.000274356 0.000294214 0.000087482 10 6 -0.000011142 -0.000002802 0.000702878 11 6 0.000151499 0.000254717 0.000558680 12 6 -0.000481128 -0.000045688 -0.000639307 13 6 0.000108834 -0.000280770 0.000246116 14 6 -0.000342303 -0.000100859 -0.000241839 15 6 0.000427094 0.000275290 -0.000146059 16 1 -0.000012051 0.000043048 0.000058537 17 1 0.000029069 -0.000036233 0.000023091 18 1 -0.000176659 0.000028558 -0.000244147 19 1 0.000096069 -0.000201386 -0.000150554 20 1 0.000084296 0.000194019 -0.000185605 21 1 -0.000053536 0.000071302 0.000038763 22 1 -0.000090583 -0.000146004 -0.000015950 23 1 0.000056138 -0.000024913 0.000021347 ------------------------------------------------------------------- Cartesian Forces: Max 0.001195207 RMS 0.000315980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000783110 RMS 0.000140225 Search for a saddle point. Step number 68 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 54 55 56 57 58 59 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00031 0.00008 0.00023 0.00233 0.00493 Eigenvalues --- 0.00583 0.00616 0.00865 0.01030 0.01079 Eigenvalues --- 0.01460 0.01503 0.01628 0.01660 0.01761 Eigenvalues --- 0.02157 0.02272 0.02442 0.02639 0.02961 Eigenvalues --- 0.03178 0.03439 0.03805 0.04113 0.04611 Eigenvalues --- 0.04830 0.05577 0.05667 0.05702 0.05903 Eigenvalues --- 0.06736 0.07273 0.08533 0.08774 0.08917 Eigenvalues --- 0.10000 0.10203 0.11244 0.13727 0.18412 Eigenvalues --- 0.20677 0.21518 0.22898 0.23079 0.23642 Eigenvalues --- 0.23955 0.25096 0.25399 0.26237 0.26497 Eigenvalues --- 0.26658 0.27624 0.28505 0.29385 0.30285 Eigenvalues --- 0.31922 0.32424 0.32866 0.39235 0.42114 Eigenvalues --- 0.58275 0.58939 0.67736 Eigenvectors required to have negative eigenvalues: D33 R14 R12 R11 D17 1 0.29232 -0.27880 -0.25978 -0.23225 0.20090 R8 A15 D11 D12 D13 1 -0.17733 -0.17156 -0.15662 -0.15491 -0.15337 RFO step: Lambda0=4.363169332D-05 Lambda=-6.26628882D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.737 Iteration 1 RMS(Cart)= 0.02683556 RMS(Int)= 0.00152296 Iteration 2 RMS(Cart)= 0.00130086 RMS(Int)= 0.00010511 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00010510 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07369 0.00000 0.00000 -0.00006 -0.00006 2.07363 R2 2.07361 0.00001 0.00000 0.00006 0.00006 2.07368 R3 2.75494 0.00019 0.00000 -0.00021 -0.00019 2.75475 R4 2.75592 -0.00021 0.00000 -0.00048 -0.00046 2.75546 R5 2.54234 -0.00039 0.00000 0.00087 0.00084 2.54318 R6 2.02051 0.00031 0.00000 -0.00036 -0.00044 2.02007 R7 2.65284 0.00021 0.00000 0.00016 0.00015 2.65298 R8 7.04824 0.00027 0.00000 0.09201 0.09205 7.14028 R9 2.02075 -0.00031 0.00000 -0.00033 -0.00031 2.02044 R10 2.65357 -0.00024 0.00000 -0.00007 -0.00007 2.65350 R11 5.44876 -0.00001 0.00000 0.11627 0.11633 5.56509 R12 5.79969 0.00006 0.00000 0.22383 0.22383 6.02352 R13 5.70193 0.00009 0.00000 0.05504 0.05513 5.75705 R14 7.07452 -0.00015 0.00000 0.08952 0.08950 7.16402 R15 2.76842 0.00004 0.00000 0.00030 0.00028 2.76869 R16 2.53623 0.00034 0.00000 -0.00017 -0.00018 2.53605 R17 2.05572 0.00006 0.00000 0.00019 0.00019 2.05591 R18 2.53568 0.00078 0.00000 0.00071 0.00070 2.53638 R19 2.05578 0.00005 0.00000 0.00010 0.00010 2.05588 R20 2.83924 -0.00035 0.00000 -0.00216 -0.00218 2.83706 R21 2.05416 0.00000 0.00000 0.00035 0.00035 2.05450 R22 2.91093 0.00020 0.00000 -0.00062 -0.00062 2.91031 R23 2.09127 0.00014 0.00000 0.00048 0.00048 2.09175 R24 2.10244 -0.00004 0.00000 -0.00008 -0.00008 2.10235 R25 2.83686 0.00061 0.00000 0.00002 -0.00009 2.83677 R26 2.10026 0.00018 0.00000 0.00098 0.00083 2.10110 R27 2.09312 0.00001 0.00000 0.00048 0.00048 2.09360 R28 2.05396 0.00008 0.00000 0.00036 0.00036 2.05431 A1 2.03249 -0.00001 0.00000 0.00004 0.00004 2.03253 A2 1.89259 0.00000 0.00000 0.00013 0.00013 1.89273 A3 1.89213 0.00000 0.00000 0.00049 0.00048 1.89261 A4 1.89202 0.00006 0.00000 -0.00014 -0.00014 1.89188 A5 1.89210 -0.00002 0.00000 -0.00029 -0.00029 1.89181 A6 1.85474 -0.00003 0.00000 -0.00027 -0.00026 1.85448 A7 2.38257 -0.00032 0.00000 0.00026 0.00009 2.38266 A8 1.92808 0.00041 0.00000 -0.00036 -0.00033 1.92775 A9 1.85139 -0.00029 0.00000 -0.01671 -0.01668 1.83471 A10 1.97253 -0.00009 0.00000 0.00013 0.00025 1.97278 A11 2.46364 -0.00011 0.00000 0.01576 0.01570 2.47933 A12 2.37557 0.00042 0.00000 0.00175 0.00167 2.37724 A13 1.93243 -0.00028 0.00000 -0.00041 -0.00041 1.93201 A14 1.97518 -0.00014 0.00000 -0.00132 -0.00125 1.97393 A15 2.00064 -0.00007 0.00000 0.01063 0.01027 2.01091 A16 0.72897 0.00009 0.00000 -0.02486 -0.02441 0.70456 A17 2.08222 0.00006 0.00000 0.01315 0.01314 2.09536 A18 2.33379 0.00004 0.00000 0.01049 0.01044 2.34422 A19 0.61382 -0.00001 0.00000 -0.01026 -0.01018 0.60364 A20 1.85348 0.00019 0.00000 0.00055 0.00053 1.85402 A21 1.85603 -0.00029 0.00000 0.00049 0.00046 1.85650 A22 2.10583 -0.00025 0.00000 0.00049 0.00037 2.10620 A23 2.03994 0.00015 0.00000 -0.00012 -0.00006 2.03988 A24 2.13737 0.00010 0.00000 -0.00036 -0.00031 2.13706 A25 2.10432 0.00011 0.00000 0.00080 0.00068 2.10501 A26 2.04110 -0.00004 0.00000 -0.00027 -0.00021 2.04089 A27 2.13776 -0.00007 0.00000 -0.00054 -0.00048 2.13728 A28 1.41608 -0.00002 0.00000 -0.02596 -0.02591 1.39017 A29 1.88431 -0.00004 0.00000 0.01756 0.01754 1.90185 A30 1.45880 0.00010 0.00000 0.01016 0.01018 1.46898 A31 2.12471 0.00010 0.00000 0.00258 0.00264 2.12735 A32 2.13505 0.00005 0.00000 0.00163 0.00167 2.13671 A33 2.02282 -0.00015 0.00000 -0.00418 -0.00428 2.01854 A34 1.97618 -0.00005 0.00000 0.00526 0.00508 1.98126 A35 1.93019 0.00003 0.00000 -0.00370 -0.00373 1.92647 A36 1.88398 -0.00006 0.00000 0.00000 0.00007 1.88405 A37 1.91050 0.00001 0.00000 -0.00045 -0.00030 1.91020 A38 1.91193 0.00008 0.00000 -0.00118 -0.00115 1.91078 A39 1.84633 -0.00001 0.00000 -0.00029 -0.00034 1.84600 A40 1.97495 0.00007 0.00000 0.00500 0.00476 1.97971 A41 1.91238 0.00004 0.00000 0.00063 0.00088 1.91326 A42 1.91118 -0.00010 0.00000 -0.00243 -0.00239 1.90879 A43 1.88883 -0.00011 0.00000 -0.00127 -0.00144 1.88739 A44 1.92556 0.00008 0.00000 -0.00235 -0.00215 1.92341 A45 1.84636 0.00001 0.00000 0.00014 0.00007 1.84644 A46 1.11013 0.00017 0.00000 -0.02169 -0.02168 1.08845 A47 1.66496 -0.00006 0.00000 0.03294 0.03284 1.69780 A48 1.93166 0.00002 0.00000 -0.01299 -0.01298 1.91868 A49 1.21052 0.00016 0.00000 -0.01901 -0.01900 1.19151 A50 1.76042 -0.00005 0.00000 0.03337 0.03318 1.79361 A51 1.73214 0.00000 0.00000 -0.01452 -0.01436 1.71778 A52 2.12403 0.00006 0.00000 0.00262 0.00273 2.12676 A53 2.13762 -0.00006 0.00000 -0.00103 -0.00128 2.13634 A54 2.02112 0.00000 0.00000 -0.00163 -0.00149 2.01963 A55 1.43985 -0.00005 0.00000 0.00089 0.00085 1.44070 A56 1.79921 0.00005 0.00000 -0.01733 -0.01759 1.78162 D1 2.02590 0.00000 0.00000 0.00172 0.00173 2.02762 D2 -2.03571 0.00003 0.00000 0.00177 0.00177 -2.03394 D3 -0.00507 0.00001 0.00000 0.00123 0.00123 -0.00383 D4 -2.02572 -0.00002 0.00000 0.00055 0.00055 -2.02517 D5 2.03614 0.00001 0.00000 0.00036 0.00037 2.03651 D6 0.00555 -0.00003 0.00000 0.00080 0.00081 0.00636 D7 0.00129 0.00011 0.00000 0.00277 0.00275 0.00404 D8 -3.13463 0.00002 0.00000 -0.00367 -0.00373 -3.13835 D9 3.13677 0.00006 0.00000 0.01006 0.01010 -3.13631 D10 0.00085 -0.00003 0.00000 0.00362 0.00363 0.00448 D11 0.22906 0.00004 0.00000 0.01082 0.01079 0.23984 D12 -2.90686 -0.00005 0.00000 0.00438 0.00431 -2.90255 D13 -0.36666 -0.00013 0.00000 0.02307 0.02313 -0.34353 D14 2.78116 -0.00008 0.00000 0.01565 0.01564 2.79679 D15 -0.00407 0.00004 0.00000 -0.00269 -0.00270 -0.00677 D16 3.13295 -0.00001 0.00000 0.00276 0.00280 3.13575 D17 2.77455 0.00008 0.00000 -0.01317 -0.01324 2.76131 D18 1.37814 0.00014 0.00000 -0.00713 -0.00736 1.37078 D19 -0.76587 0.00007 0.00000 0.00284 0.00287 -0.76300 D20 -2.86365 0.00009 0.00000 -0.00726 -0.00720 -2.87086 D21 -1.40996 0.00000 0.00000 0.00133 0.00116 -1.40881 D22 2.72921 -0.00007 0.00000 0.01130 0.01139 2.74060 D23 0.63143 -0.00005 0.00000 0.00120 0.00131 0.63274 D24 -0.62854 0.00001 0.00000 -0.01228 -0.01240 -0.64094 D25 0.07845 0.00003 0.00000 -0.01868 -0.01868 0.05977 D26 2.50728 0.00010 0.00000 -0.00573 -0.00581 2.50147 D27 -3.06891 0.00013 0.00000 -0.01212 -0.01210 -3.08101 D28 0.00274 0.00001 0.00000 -0.00297 -0.00298 -0.00024 D29 -3.13458 -0.00006 0.00000 -0.00783 -0.00786 3.14075 D30 2.31032 0.00009 0.00000 0.00318 0.00310 2.31342 D31 0.21658 0.00000 0.00000 0.01128 0.01140 0.22797 D32 -1.85519 0.00001 0.00000 0.00777 0.00794 -1.84725 D33 2.02118 0.00002 0.00000 -0.04502 -0.04495 1.97623 D34 -0.29700 -0.00005 0.00000 -0.01235 -0.01224 -0.30923 D35 -0.32959 -0.00017 0.00000 0.00730 0.00731 -0.32228 D36 1.77534 -0.00007 0.00000 0.00282 0.00264 1.77798 D37 -2.49742 -0.00020 0.00000 0.00202 0.00204 -2.49539 D38 -2.51833 -0.00016 0.00000 0.00314 0.00326 -2.51507 D39 -0.41340 -0.00006 0.00000 -0.00135 -0.00141 -0.41481 D40 1.59702 -0.00019 0.00000 -0.00215 -0.00201 1.59501 D41 -0.83768 -0.00007 0.00000 -0.00063 -0.00073 -0.83841 D42 0.55072 -0.00002 0.00000 -0.00229 -0.00230 0.54842 D43 -0.19390 0.00003 0.00000 0.01127 0.01129 -0.18260 D44 2.95039 -0.00004 0.00000 0.01250 0.01252 2.96291 D45 2.93726 0.00006 0.00000 0.01177 0.01179 2.94905 D46 -0.20164 -0.00001 0.00000 0.01300 0.01302 -0.18863 D47 -1.42089 0.00010 0.00000 -0.02543 -0.02547 -1.44635 D48 -1.60913 0.00008 0.00000 -0.02738 -0.02728 -1.63642 D49 -0.03425 0.00010 0.00000 0.00108 0.00103 -0.03322 D50 3.13955 -0.00005 0.00000 0.00273 0.00271 -3.14092 D51 1.73174 0.00007 0.00000 -0.02597 -0.02599 1.70575 D52 1.54349 0.00005 0.00000 -0.02792 -0.02781 1.51568 D53 3.11838 0.00007 0.00000 0.00055 0.00051 3.11888 D54 0.00899 -0.00008 0.00000 0.00220 0.00218 0.01118 D55 1.82247 -0.00014 0.00000 0.00530 0.00535 1.82782 D56 -0.02228 -0.00009 0.00000 0.00017 0.00016 -0.02212 D57 -3.12463 -0.00005 0.00000 -0.00064 -0.00066 -3.12529 D58 -1.32197 -0.00006 0.00000 0.00400 0.00405 -1.31791 D59 3.11647 -0.00001 0.00000 -0.00113 -0.00113 3.11533 D60 0.01412 0.00003 0.00000 -0.00194 -0.00196 0.01216 D61 -1.16114 0.00006 0.00000 -0.00112 -0.00116 -1.16230 D62 0.99032 0.00007 0.00000 -0.00068 -0.00068 0.98964 D63 3.00246 0.00003 0.00000 -0.00301 -0.00303 2.99944 D64 0.41970 0.00005 0.00000 -0.02106 -0.02108 0.39862 D65 2.57116 0.00005 0.00000 -0.02062 -0.02060 2.55055 D66 -1.69988 0.00002 0.00000 -0.02295 -0.02295 -1.72283 D67 -2.75875 0.00002 0.00000 -0.02019 -0.02020 -2.77895 D68 -0.60730 0.00002 0.00000 -0.01975 -0.01972 -0.62702 D69 1.40485 -0.00001 0.00000 -0.02208 -0.02207 1.38278 D70 -0.59378 0.00008 0.00000 0.03057 0.03063 -0.56315 D71 1.51570 0.00002 0.00000 0.03274 0.03261 1.54831 D72 -2.74968 0.00000 0.00000 0.03189 0.03184 -2.71783 D73 -2.75606 0.00007 0.00000 0.03197 0.03208 -2.72398 D74 -0.64657 0.00001 0.00000 0.03414 0.03406 -0.61251 D75 1.37123 -0.00001 0.00000 0.03330 0.03329 1.40453 D76 1.51001 0.00003 0.00000 0.03323 0.03330 1.54330 D77 -2.66369 -0.00003 0.00000 0.03541 0.03528 -2.62842 D78 -0.64589 -0.00005 0.00000 0.03456 0.03451 -0.61138 D79 -0.70318 -0.00009 0.00000 0.00785 0.00787 -0.69530 D80 1.48585 -0.00011 0.00000 0.01165 0.01154 1.49739 D81 -2.73877 -0.00002 0.00000 0.00987 0.00985 -2.72892 D82 1.51651 0.00001 0.00000 -0.02723 -0.02740 1.48911 D83 1.69359 0.00002 0.00000 -0.02483 -0.02500 1.66859 D84 0.43103 -0.00014 0.00000 -0.02208 -0.02206 0.40897 D85 -2.74074 0.00000 0.00000 -0.02363 -0.02364 -2.76438 D86 -0.60626 -0.00001 0.00000 -0.03038 -0.03059 -0.63686 D87 -0.42918 0.00000 0.00000 -0.02798 -0.02820 -0.45738 D88 -1.69174 -0.00016 0.00000 -0.02523 -0.02526 -1.71700 D89 1.41967 -0.00002 0.00000 -0.02677 -0.02683 1.39284 D90 -2.61871 -0.00001 0.00000 -0.02856 -0.02872 -2.64743 D91 -2.44163 0.00000 0.00000 -0.02616 -0.02632 -2.46795 D92 2.57899 -0.00016 0.00000 -0.02341 -0.02338 2.55561 D93 -0.59278 -0.00002 0.00000 -0.02496 -0.02495 -0.61774 D94 -1.75571 -0.00004 0.00000 0.00859 0.00840 -1.74731 D95 0.40517 0.00001 0.00000 0.01434 0.01390 0.41907 D96 2.46882 0.00005 0.00000 0.01105 0.01072 2.47954 Item Value Threshold Converged? Maximum Force 0.000783 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.158186 0.001800 NO RMS Displacement 0.027738 0.001200 NO Predicted change in Energy=-9.113000D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.776788 -0.092962 -0.279094 2 6 0 1.606894 0.642861 -0.246926 3 6 0 1.592551 -0.616274 -0.721833 4 1 0 4.251225 -0.445071 0.645588 5 1 0 0.883408 1.402256 -0.040535 6 1 0 0.848584 -1.303373 -1.064665 7 1 0 4.451208 0.203136 -1.092508 8 8 0 2.893481 -1.142277 -0.772795 9 8 0 2.920786 1.042090 0.045025 10 6 0 -1.311637 0.675047 1.442678 11 6 0 -1.165643 -0.767309 1.230783 12 6 0 -1.881332 -1.394924 0.284539 13 6 0 -2.874306 -0.665425 -0.573226 14 6 0 -2.605404 0.847682 -0.673276 15 6 0 -1.997423 1.429344 0.569899 16 1 0 -0.849540 1.090199 2.335835 17 1 0 -0.461229 -1.291015 1.873525 18 1 0 -1.807374 -2.465792 0.112002 19 1 0 -2.900581 -1.103040 -1.589616 20 1 0 -1.916505 1.049130 -1.522424 21 1 0 -2.122707 2.501434 0.699149 22 1 0 -3.549210 1.373041 -0.919523 23 1 0 -3.887015 -0.834729 -0.144912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291486 0.000000 3 C 2.289272 1.345795 0.000000 4 H 1.097318 2.995439 2.994611 0.000000 5 H 3.265614 1.068976 2.245332 3.901996 0.000000 6 H 3.264444 2.243113 1.069171 3.903795 2.893178 7 H 1.097342 2.999748 2.996790 1.865782 3.908162 8 O 1.457750 2.262423 1.404170 2.083597 3.324341 9 O 1.458127 1.403899 2.258861 2.083840 2.070737 10 C 5.426454 3.372480 3.845377 5.730222 2.747176 11 C 5.211727 3.443714 3.382774 5.457907 3.243744 12 C 5.833276 4.074646 3.699587 6.216175 3.946350 13 C 6.682161 4.679662 4.469599 7.232375 4.321976 14 C 6.463170 4.238772 4.446162 7.100984 3.588833 15 C 6.031560 3.778474 4.329093 6.524168 2.944920 16 H 5.444321 3.592330 4.269098 5.588541 2.957638 17 H 4.902029 3.537417 3.377747 4.942739 3.567266 18 H 6.079979 4.631390 3.959228 6.408950 4.714379 19 H 6.879316 5.016804 4.601981 7.521794 4.795283 20 H 5.938336 3.769124 3.965853 6.706251 3.187508 21 H 6.518580 4.273088 5.053953 7.022233 3.285126 22 H 7.498638 5.250806 5.516717 8.160998 4.519024 23 H 7.700785 5.690054 5.514182 8.185821 5.269908 6 7 8 9 10 6 H 0.000000 7 H 3.905028 0.000000 8 O 2.071894 2.082994 0.000000 9 O 3.320637 2.083270 2.332602 0.000000 10 C 3.855835 6.313497 5.088615 4.472310 0.000000 11 C 3.100573 6.155360 4.542182 4.623727 1.465130 12 C 3.046502 6.674662 4.897002 5.390431 2.439388 13 C 3.808989 7.395080 5.790905 6.072968 2.881435 14 C 4.087818 7.098378 5.848725 5.576068 2.486142 15 C 4.270749 6.771413 5.686564 4.961274 1.342018 16 H 4.491793 6.374821 5.353292 4.411971 1.087940 17 H 3.216943 5.929745 4.275420 4.497201 2.184999 18 H 3.128877 6.909694 4.963124 5.887718 3.446929 19 H 3.791035 7.483450 5.851487 6.415759 3.857609 20 H 3.659171 6.438036 5.338556 5.084912 3.049202 21 H 5.139665 7.190867 6.372236 5.290972 2.132219 22 H 5.150228 8.087354 6.917848 6.549865 3.327751 23 H 4.846799 8.455830 6.816447 7.064325 3.381189 11 12 13 14 15 11 C 0.000000 12 C 1.342195 0.000000 13 C 2.486837 1.501309 0.000000 14 C 2.882109 2.543811 1.540069 0.000000 15 C 2.440064 2.841021 2.542384 1.501151 0.000000 16 H 2.184353 3.383525 3.955317 3.492367 2.133351 17 H 1.087927 2.133628 3.492979 3.956983 3.385217 18 H 2.132682 1.087197 2.202091 3.497517 3.926560 19 H 3.328269 2.153259 1.106908 2.175345 3.448503 20 H 3.382809 3.039696 2.181297 1.111852 2.128127 21 H 3.447214 3.925782 3.494686 2.202599 1.087096 22 H 3.858278 3.448654 2.175031 1.107885 2.151648 23 H 3.050073 2.126267 1.112518 2.179955 3.034393 16 17 18 19 20 16 H 0.000000 17 H 2.456562 0.000000 18 H 4.302087 2.509018 0.000000 19 H 4.942291 4.240180 2.438791 0.000000 20 H 4.003282 4.373395 3.877878 2.367437 0.000000 21 H 2.508242 4.303759 5.011737 4.340019 2.662159 22 H 4.238582 4.943071 4.339894 2.645888 1.770348 23 H 4.368719 4.002287 2.655424 1.769805 3.054402 21 22 23 21 H 0.000000 22 H 2.434806 0.000000 23 H 3.867196 2.363976 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.662383 0.016957 0.041197 2 6 0 1.479888 0.618929 -0.312715 3 6 0 1.539122 -0.723444 -0.388141 4 1 0 4.063225 -0.020781 1.061985 5 1 0 0.722031 1.367911 -0.398676 6 1 0 0.845643 -1.517864 -0.564521 7 1 0 4.397377 0.092149 -0.770153 8 8 0 2.852532 -1.174662 -0.180656 9 8 0 2.752714 1.152434 -0.055384 10 6 0 -1.574699 1.003548 1.063940 11 6 0 -1.374049 -0.427503 1.305676 12 6 0 -1.988277 -1.342678 0.539735 13 6 0 -2.920971 -0.951305 -0.569696 14 6 0 -2.683051 0.475634 -1.097949 15 6 0 -2.200800 1.429597 -0.043982 16 1 0 -1.202968 1.687581 1.823894 17 1 0 -0.715224 -0.700902 2.127131 18 1 0 -1.872270 -2.411399 0.702135 19 1 0 -2.847367 -1.671342 -1.407178 20 1 0 -1.928108 0.450693 -1.913825 21 1 0 -2.364178 2.484063 -0.251795 22 1 0 -3.614886 0.856108 -1.560907 23 1 0 -3.962516 -1.036799 -0.188158 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1884099 0.5151278 0.4787851 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 345.2035915557 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.005295 -0.001601 0.000918 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.589832467228E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9984 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 -0.000052710 0.000144338 -0.000077400 2 6 0.001166609 -0.001385222 -0.001090932 3 6 -0.000801006 0.000812704 0.000112182 4 1 0.000000246 -0.000006884 0.000012653 5 1 -0.000355919 -0.000005048 0.000394910 6 1 0.000253590 -0.000087436 0.000441923 7 1 0.000048472 0.000048827 0.000022193 8 8 -0.000346866 0.000033282 -0.000108258 9 8 0.000134528 0.000399842 0.000350420 10 6 0.000054012 -0.000347341 0.000512236 11 6 -0.000183573 0.000129508 0.000211863 12 6 0.000131736 0.000084513 0.000004587 13 6 -0.000244120 -0.000172781 0.000007084 14 6 -0.000106984 0.000258672 -0.000308668 15 6 0.000498781 0.000187489 -0.000216753 16 1 -0.000037027 0.000000602 0.000016562 17 1 0.000042039 -0.000010215 -0.000043317 18 1 0.000066653 0.000004980 0.000013752 19 1 -0.000034338 -0.000105046 -0.000269182 20 1 -0.000063852 0.000069719 -0.000034266 21 1 -0.000151461 0.000050697 0.000058281 22 1 -0.000023451 -0.000024371 -0.000085021 23 1 0.000004642 -0.000080829 0.000075152 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385222 RMS 0.000341728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000870207 RMS 0.000131473 Search for a saddle point. Step number 69 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 54 55 56 57 58 59 67 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00045 -0.00005 0.00024 0.00236 0.00478 Eigenvalues --- 0.00566 0.00600 0.00866 0.01029 0.01064 Eigenvalues --- 0.01457 0.01500 0.01642 0.01657 0.01764 Eigenvalues --- 0.02157 0.02276 0.02455 0.02640 0.02963 Eigenvalues --- 0.03186 0.03429 0.03784 0.04110 0.04618 Eigenvalues --- 0.04821 0.05575 0.05667 0.05699 0.05894 Eigenvalues --- 0.06705 0.07273 0.08532 0.08793 0.08922 Eigenvalues --- 0.09995 0.10201 0.11272 0.13812 0.18532 Eigenvalues --- 0.20671 0.21569 0.22931 0.23058 0.23641 Eigenvalues --- 0.23956 0.25097 0.25406 0.26239 0.26501 Eigenvalues --- 0.26660 0.27620 0.28512 0.29388 0.30292 Eigenvalues --- 0.31899 0.32424 0.32878 0.39246 0.42123 Eigenvalues --- 0.58257 0.58961 0.67720 Eigenvectors required to have negative eigenvalues: R12 D17 D33 R14 D11 1 -0.45424 -0.25273 -0.24285 -0.22781 0.19725 D12 R8 D19 A15 R11 1 0.19708 -0.16505 -0.14784 0.14706 -0.14515 RFO step: Lambda0=6.587565647D-05 Lambda=-9.17968278D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.347 Iteration 1 RMS(Cart)= 0.03027376 RMS(Int)= 0.00169899 Iteration 2 RMS(Cart)= 0.00187813 RMS(Int)= 0.00015142 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00015141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07363 0.00001 0.00000 0.00002 0.00002 2.07365 R2 2.07368 0.00003 0.00000 -0.00002 -0.00002 2.07366 R3 2.75475 0.00018 0.00000 -0.00005 -0.00003 2.75472 R4 2.75546 -0.00016 0.00000 0.00000 0.00003 2.75549 R5 2.54318 -0.00087 0.00000 -0.00011 -0.00012 2.54307 R6 2.02007 0.00028 0.00000 -0.00047 -0.00038 2.01970 R7 2.65298 0.00016 0.00000 0.00015 0.00014 2.65312 R8 7.14028 0.00023 0.00000 -0.08624 -0.08637 7.05391 R9 2.02044 -0.00026 0.00000 0.00038 0.00042 2.02085 R10 2.65350 -0.00021 0.00000 -0.00007 -0.00008 2.65342 R11 5.56509 -0.00010 0.00000 -0.06553 -0.06548 5.49961 R12 6.02352 0.00006 0.00000 -0.11454 -0.11442 5.90909 R13 5.75705 -0.00007 0.00000 -0.06155 -0.06118 5.69588 R14 7.16402 -0.00001 0.00000 -0.22389 -0.22425 6.93976 R15 2.76869 -0.00023 0.00000 -0.00019 -0.00018 2.76851 R16 2.53605 0.00035 0.00000 0.00000 0.00000 2.53605 R17 2.05591 0.00000 0.00000 -0.00001 -0.00001 2.05590 R18 2.53638 0.00006 0.00000 -0.00033 -0.00035 2.53603 R19 2.05588 0.00001 0.00000 -0.00004 -0.00004 2.05585 R20 2.83706 0.00017 0.00000 -0.00039 -0.00009 2.83697 R21 2.05450 0.00000 0.00000 -0.00001 -0.00001 2.05449 R22 2.91031 0.00034 0.00000 0.00025 0.00019 2.91050 R23 2.09175 0.00021 0.00000 0.00015 0.00005 2.09180 R24 2.10235 0.00004 0.00000 0.00004 0.00004 2.10240 R25 2.83677 0.00039 0.00000 0.00018 0.00008 2.83685 R26 2.10110 -0.00003 0.00000 0.00024 0.00019 2.10128 R27 2.09360 0.00003 0.00000 0.00005 0.00005 2.09365 R28 2.05431 0.00007 0.00000 -0.00005 -0.00005 2.05426 A1 2.03253 -0.00002 0.00000 -0.00002 -0.00002 2.03250 A2 1.89273 -0.00003 0.00000 0.00010 0.00008 1.89281 A3 1.89261 0.00001 0.00000 -0.00004 -0.00006 1.89255 A4 1.89188 0.00011 0.00000 -0.00007 -0.00006 1.89182 A5 1.89181 -0.00001 0.00000 0.00002 0.00002 1.89183 A6 1.85448 -0.00006 0.00000 0.00002 0.00004 1.85452 A7 2.38266 -0.00030 0.00000 0.00081 0.00067 2.38333 A8 1.92775 0.00049 0.00000 -0.00031 -0.00026 1.92748 A9 1.83471 -0.00023 0.00000 -0.01309 -0.01321 1.82150 A10 1.97278 -0.00019 0.00000 -0.00051 -0.00041 1.97237 A11 2.47933 -0.00027 0.00000 0.01207 0.01211 2.49144 A12 2.37724 0.00039 0.00000 -0.00072 -0.00081 2.37643 A13 1.93201 -0.00017 0.00000 0.00034 0.00033 1.93234 A14 1.97393 -0.00022 0.00000 0.00039 0.00048 1.97441 A15 2.01091 0.00000 0.00000 -0.04136 -0.04148 1.96943 A16 0.70456 0.00005 0.00000 0.01265 0.01274 0.71729 A17 2.09536 0.00002 0.00000 -0.00060 -0.00100 2.09436 A18 2.34422 0.00004 0.00000 0.02926 0.02968 2.37391 A19 0.60364 0.00007 0.00000 0.02270 0.02276 0.62640 A20 1.85402 0.00009 0.00000 -0.00016 -0.00017 1.85385 A21 1.85650 -0.00035 0.00000 0.00010 0.00006 1.85656 A22 2.10620 -0.00010 0.00000 0.00049 0.00039 2.10659 A23 2.03988 0.00006 0.00000 -0.00017 -0.00012 2.03976 A24 2.13706 0.00004 0.00000 -0.00031 -0.00026 2.13679 A25 2.10501 0.00012 0.00000 0.00011 0.00003 2.10504 A26 2.04089 -0.00004 0.00000 -0.00006 -0.00002 2.04087 A27 2.13728 -0.00008 0.00000 -0.00004 -0.00001 2.13727 A28 1.39017 0.00002 0.00000 0.03329 0.03334 1.42352 A29 1.90185 -0.00009 0.00000 -0.05572 -0.05566 1.84619 A30 1.46898 0.00004 0.00000 0.01919 0.01926 1.48824 A31 2.12735 0.00013 0.00000 -0.00064 -0.00045 2.12690 A32 2.13671 -0.00011 0.00000 0.00124 0.00073 2.13744 A33 2.01854 -0.00001 0.00000 -0.00062 -0.00030 2.01824 A34 1.98126 -0.00013 0.00000 0.00044 0.00019 1.98145 A35 1.92647 0.00008 0.00000 -0.00032 -0.00004 1.92643 A36 1.88405 -0.00006 0.00000 0.00000 0.00001 1.88406 A37 1.91020 0.00001 0.00000 0.00031 0.00018 1.91037 A38 1.91078 0.00013 0.00000 -0.00025 -0.00010 1.91068 A39 1.84600 -0.00002 0.00000 -0.00022 -0.00028 1.84571 A40 1.97971 -0.00008 0.00000 -0.00046 -0.00037 1.97934 A41 1.91326 0.00007 0.00000 -0.00033 -0.00033 1.91293 A42 1.90879 -0.00001 0.00000 0.00029 0.00028 1.90907 A43 1.88739 -0.00003 0.00000 0.00090 0.00075 1.88814 A44 1.92341 0.00009 0.00000 -0.00034 -0.00032 1.92309 A45 1.84644 -0.00004 0.00000 -0.00002 0.00001 1.84645 A46 1.08845 0.00013 0.00000 0.02864 0.02864 1.11709 A47 1.69780 -0.00003 0.00000 -0.02141 -0.02155 1.67625 A48 1.91868 0.00003 0.00000 -0.00692 -0.00687 1.91181 A49 1.19151 0.00011 0.00000 0.02631 0.02620 1.21772 A50 1.79361 -0.00003 0.00000 -0.01351 -0.01358 1.78003 A51 1.71778 0.00003 0.00000 -0.01350 -0.01339 1.70439 A52 2.12676 0.00007 0.00000 -0.00062 -0.00047 2.12629 A53 2.13634 -0.00002 0.00000 -0.00022 -0.00012 2.13621 A54 2.01963 -0.00004 0.00000 0.00084 0.00059 2.02022 A55 1.44070 -0.00008 0.00000 0.01813 0.01770 1.45840 A56 1.78162 0.00002 0.00000 0.01021 0.01010 1.79173 D1 2.02762 -0.00003 0.00000 -0.00098 -0.00098 2.02665 D2 -2.03394 0.00000 0.00000 -0.00099 -0.00099 -2.03493 D3 -0.00383 0.00001 0.00000 -0.00099 -0.00097 -0.00480 D4 -2.02517 -0.00001 0.00000 0.00056 0.00055 -2.02463 D5 2.03651 0.00001 0.00000 0.00061 0.00060 2.03711 D6 0.00636 -0.00008 0.00000 0.00067 0.00063 0.00699 D7 0.00404 0.00008 0.00000 -0.00092 -0.00104 0.00300 D8 -3.13835 0.00010 0.00000 0.00145 0.00139 -3.13696 D9 -3.13631 -0.00013 0.00000 -0.00294 -0.00304 -3.13935 D10 0.00448 -0.00012 0.00000 -0.00058 -0.00060 0.00387 D11 0.23984 -0.00005 0.00000 -0.00159 -0.00167 0.23817 D12 -2.90255 -0.00004 0.00000 0.00077 0.00076 -2.90179 D13 -0.34353 -0.00021 0.00000 0.00546 0.00535 -0.33819 D14 2.79679 0.00001 0.00000 0.00753 0.00738 2.80417 D15 -0.00677 0.00012 0.00000 -0.00008 -0.00004 -0.00681 D16 3.13575 -0.00004 0.00000 -0.00160 -0.00153 3.13422 D17 2.76131 0.00010 0.00000 -0.00975 -0.00995 2.75136 D18 1.37078 0.00005 0.00000 0.02446 0.02414 1.39492 D19 -0.76300 -0.00002 0.00000 0.01877 0.01860 -0.74440 D20 -2.87086 0.00004 0.00000 0.03102 0.03076 -2.84010 D21 -1.40881 -0.00002 0.00000 0.03250 0.03239 -1.37641 D22 2.74060 -0.00009 0.00000 0.02682 0.02686 2.76746 D23 0.63274 -0.00004 0.00000 0.03907 0.03902 0.67175 D24 -0.64094 0.00002 0.00000 -0.03541 -0.03514 -0.67607 D25 0.05977 0.00013 0.00000 -0.01125 -0.01141 0.04836 D26 2.50147 0.00001 0.00000 -0.03782 -0.03761 2.46385 D27 -3.08101 0.00012 0.00000 -0.01365 -0.01389 -3.09490 D28 -0.00024 0.00007 0.00000 0.00099 0.00099 0.00074 D29 3.14075 0.00008 0.00000 0.00276 0.00282 -3.13962 D30 2.31342 0.00006 0.00000 -0.00561 -0.00559 2.30783 D31 0.22797 -0.00002 0.00000 -0.01031 -0.01028 0.21770 D32 -1.84725 0.00002 0.00000 -0.00263 -0.00271 -1.84996 D33 1.97623 0.00009 0.00000 0.02400 0.02390 2.00013 D34 -0.30923 -0.00002 0.00000 0.01254 0.01257 -0.29666 D35 -0.32228 -0.00011 0.00000 0.03820 0.03870 -0.28358 D36 1.77798 0.00003 0.00000 0.04780 0.04749 1.82547 D37 -2.49539 0.00003 0.00000 0.05081 0.05048 -2.44491 D38 -2.51507 -0.00014 0.00000 -0.00761 -0.00729 -2.52236 D39 -0.41481 0.00001 0.00000 0.00199 0.00150 -0.41331 D40 1.59501 0.00000 0.00000 0.00500 0.00449 1.59949 D41 -0.83841 -0.00007 0.00000 0.02848 0.02847 -0.80994 D42 0.54842 -0.00001 0.00000 0.00736 0.00727 0.55569 D43 -0.18260 -0.00002 0.00000 -0.00080 -0.00071 -0.18331 D44 2.96291 -0.00009 0.00000 -0.00138 -0.00136 2.96155 D45 2.94905 0.00002 0.00000 -0.00019 -0.00004 2.94901 D46 -0.18863 -0.00006 0.00000 -0.00077 -0.00069 -0.18932 D47 -1.44635 0.00008 0.00000 0.00806 0.00822 -1.43813 D48 -1.63642 0.00007 0.00000 0.00073 0.00088 -1.63553 D49 -0.03322 0.00008 0.00000 0.00027 0.00029 -0.03293 D50 -3.14092 -0.00005 0.00000 0.00027 0.00036 -3.14056 D51 1.70575 0.00004 0.00000 0.00741 0.00752 1.71327 D52 1.51568 0.00003 0.00000 0.00008 0.00018 1.51586 D53 3.11888 0.00004 0.00000 -0.00038 -0.00042 3.11847 D54 0.01118 -0.00009 0.00000 -0.00038 -0.00034 0.01084 D55 1.82782 -0.00015 0.00000 -0.04568 -0.04556 1.78226 D56 -0.02212 -0.00006 0.00000 0.00014 0.00000 -0.02212 D57 -3.12529 -0.00005 0.00000 0.00083 0.00074 -3.12455 D58 -1.31791 -0.00008 0.00000 -0.04507 -0.04487 -1.36279 D59 3.11533 0.00001 0.00000 0.00076 0.00068 3.11601 D60 0.01216 0.00003 0.00000 0.00144 0.00143 0.01358 D61 -1.16230 0.00004 0.00000 -0.00510 -0.00493 -1.16723 D62 0.98964 0.00002 0.00000 -0.00463 -0.00459 0.98505 D63 2.99944 0.00000 0.00000 -0.00506 -0.00494 2.99450 D64 0.39862 0.00007 0.00000 0.00098 0.00103 0.39965 D65 2.55055 0.00004 0.00000 0.00146 0.00137 2.55193 D66 -1.72283 0.00002 0.00000 0.00102 0.00102 -1.72181 D67 -2.77895 0.00005 0.00000 0.00038 0.00036 -2.77859 D68 -0.62702 0.00003 0.00000 0.00085 0.00070 -0.62632 D69 1.38278 0.00001 0.00000 0.00042 0.00035 1.38313 D70 -0.56315 0.00008 0.00000 -0.00144 -0.00137 -0.56452 D71 1.54831 0.00003 0.00000 -0.00083 -0.00089 1.54742 D72 -2.71783 0.00002 0.00000 -0.00089 -0.00090 -2.71874 D73 -2.72398 0.00006 0.00000 -0.00156 -0.00159 -2.72557 D74 -0.61251 0.00001 0.00000 -0.00096 -0.00111 -0.61362 D75 1.40453 0.00000 0.00000 -0.00101 -0.00112 1.40340 D76 1.54330 0.00001 0.00000 -0.00133 -0.00129 1.54201 D77 -2.62842 -0.00004 0.00000 -0.00073 -0.00082 -2.62924 D78 -0.61138 -0.00005 0.00000 -0.00078 -0.00083 -0.61221 D79 -0.69530 -0.00004 0.00000 -0.02862 -0.02864 -0.72394 D80 1.49739 -0.00014 0.00000 -0.02807 -0.02830 1.46909 D81 -2.72892 0.00001 0.00000 -0.02833 -0.02848 -2.75740 D82 1.48911 0.00003 0.00000 0.02125 0.02108 1.51019 D83 1.66859 0.00003 0.00000 0.02375 0.02355 1.69214 D84 0.40897 -0.00009 0.00000 0.00061 0.00061 0.40958 D85 -2.76438 0.00003 0.00000 0.00060 0.00053 -2.76385 D86 -0.63686 0.00002 0.00000 0.02133 0.02121 -0.61565 D87 -0.45738 0.00002 0.00000 0.02383 0.02368 -0.43370 D88 -1.71700 -0.00010 0.00000 0.00069 0.00074 -1.71626 D89 1.39284 0.00002 0.00000 0.00068 0.00066 1.39349 D90 -2.64743 0.00003 0.00000 0.02103 0.02094 -2.62649 D91 -2.46795 0.00003 0.00000 0.02353 0.02341 -2.44454 D92 2.55561 -0.00009 0.00000 0.00040 0.00047 2.55609 D93 -0.61774 0.00004 0.00000 0.00039 0.00039 -0.61734 D94 -1.74731 0.00005 0.00000 -0.01581 -0.01597 -1.76328 D95 0.41907 -0.00002 0.00000 -0.01600 -0.01615 0.40293 D96 2.47954 0.00005 0.00000 -0.01597 -0.01614 2.46340 Item Value Threshold Converged? Maximum Force 0.000870 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.131071 0.001800 NO RMS Displacement 0.031755 0.001200 NO Predicted change in Energy=-1.146693D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.742549 -0.101256 -0.295366 2 6 0 1.582751 0.663079 -0.244960 3 6 0 1.550943 -0.586133 -0.744415 4 1 0 4.213094 -0.478107 0.621531 5 1 0 0.870258 1.427578 -0.020950 6 1 0 0.796384 -1.256780 -1.097215 7 1 0 4.420123 0.201763 -1.103582 8 8 0 2.844547 -1.128377 -0.808794 9 8 0 2.902455 1.038680 0.052432 10 6 0 -1.318430 0.673141 1.465688 11 6 0 -1.172474 -0.770907 1.266319 12 6 0 -1.866835 -1.401880 0.306772 13 6 0 -2.835641 -0.673802 -0.579289 14 6 0 -2.557852 0.837566 -0.682866 15 6 0 -1.979055 1.424906 0.571573 16 1 0 -0.876926 1.092122 2.367428 17 1 0 -0.485493 -1.292893 1.928989 18 1 0 -1.793520 -2.474094 0.142553 19 1 0 -2.839715 -1.118260 -1.593064 20 1 0 -1.847145 1.029998 -1.516113 21 1 0 -2.103027 2.498213 0.691419 22 1 0 -3.492863 1.365374 -0.956065 23 1 0 -3.859108 -0.835901 -0.174337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291610 0.000000 3 C 2.289080 1.345733 0.000000 4 H 1.097328 2.995300 2.994082 0.000000 5 H 3.265378 1.068777 2.245387 3.901150 0.000000 6 H 3.264673 2.242893 1.069390 3.903118 2.893022 7 H 1.097333 3.000120 2.996994 1.865770 3.908485 8 O 1.457736 2.262598 1.404131 2.083651 3.324367 9 O 1.458141 1.403972 2.258664 2.083817 2.070375 10 C 5.414287 3.367976 3.834531 5.712769 2.751294 11 C 5.200456 3.454206 3.390308 5.431927 3.265448 12 C 5.789593 4.058092 3.667649 6.157757 3.950305 13 C 6.609161 4.628305 4.390566 7.152967 4.296652 14 C 6.381739 4.167349 4.348897 7.019841 3.540929 15 C 5.984772 3.732769 4.270478 6.478168 2.910270 16 H 5.463897 3.613677 4.288899 5.605541 2.978176 17 H 4.923829 3.581831 3.434192 4.944699 3.611272 18 H 6.039056 4.625065 3.941642 6.347661 4.727101 19 H 6.785611 4.954670 4.503470 7.419996 4.766207 20 H 5.832207 3.676227 3.841146 6.600789 3.126957 21 H 6.473156 4.222497 4.992625 6.982604 3.239468 22 H 7.412065 5.173079 5.412315 8.078924 4.462637 23 H 7.638033 5.644976 5.445735 8.119229 5.245357 6 7 8 9 10 6 H 0.000000 7 H 3.906260 0.000000 8 O 2.072353 2.082934 0.000000 9 O 3.320596 2.083294 2.332637 0.000000 10 C 3.842591 6.305103 5.074358 4.466182 0.000000 11 C 3.114284 6.151394 4.535453 4.620949 1.465035 12 C 3.014129 6.639775 4.849372 5.363502 2.439169 13 C 3.714797 7.327182 5.702968 6.021412 2.880645 14 C 3.976037 7.019500 5.750365 5.513262 2.485857 15 C 4.204682 6.726938 5.629546 4.924207 1.342020 16 H 4.507888 6.395262 5.372928 4.432357 1.087936 17 H 3.286705 5.957814 4.314127 4.520607 2.184884 18 H 3.118731 6.879129 4.922162 5.865141 3.446953 19 H 3.672365 7.395086 5.738119 6.350792 3.857382 20 H 3.520380 6.335203 5.212567 5.001911 3.049266 21 H 5.070085 7.144732 6.315162 5.252941 2.132128 22 H 5.029239 7.999443 6.811992 6.482583 3.327496 23 H 4.764709 8.395588 6.739960 7.020271 3.379636 11 12 13 14 15 11 C 0.000000 12 C 1.342011 0.000000 13 C 2.486327 1.501262 0.000000 14 C 2.881975 2.544014 1.540171 0.000000 15 C 2.440254 2.841378 2.542203 1.501196 0.000000 16 H 2.184185 3.383233 3.954514 3.492077 2.133196 17 H 1.087908 2.133441 3.492553 3.956679 3.385223 18 H 2.132930 1.087191 2.201845 3.497515 3.926917 19 H 3.328125 2.153210 1.106933 2.175584 3.448780 20 H 3.382361 3.039297 2.181214 1.111951 2.128799 21 H 3.447257 3.926126 3.494724 2.203014 1.087070 22 H 3.858353 3.449118 2.175348 1.107910 2.151473 23 H 3.049216 2.126252 1.112541 2.179991 3.033518 16 17 18 19 20 16 H 0.000000 17 H 2.456367 0.000000 18 H 4.302105 2.509487 0.000000 19 H 4.942047 4.240014 2.438273 0.000000 20 H 4.003383 4.372487 3.877203 2.367726 0.000000 21 H 2.507872 4.303542 5.012073 4.340559 2.663518 22 H 4.238324 4.943095 4.340073 2.645904 1.770457 23 H 4.367064 4.001762 2.655324 1.769654 3.054494 21 22 23 21 H 0.000000 22 H 2.434989 0.000000 23 H 3.866480 2.364497 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.634989 -0.001706 0.053455 2 6 0 1.463538 0.630069 -0.316868 3 6 0 1.506438 -0.712525 -0.398089 4 1 0 4.025763 -0.049584 1.077726 5 1 0 0.716384 1.389269 -0.404396 6 1 0 0.803352 -1.496972 -0.582231 7 1 0 4.378445 0.068026 -0.750629 8 8 0 2.812100 -1.181710 -0.182002 9 8 0 2.740886 1.145859 -0.045796 10 6 0 -1.584730 1.026413 1.059445 11 6 0 -1.388697 -0.398489 1.337930 12 6 0 -1.975870 -1.331442 0.572542 13 6 0 -2.873277 -0.965885 -0.574112 14 6 0 -2.620631 0.449840 -1.125493 15 6 0 -2.175160 1.427506 -0.077011 16 1 0 -1.239113 1.727426 1.816238 17 1 0 -0.755441 -0.652403 2.185312 18 1 0 -1.863693 -2.396258 0.761138 19 1 0 -2.772430 -1.703901 -1.392930 20 1 0 -1.839394 0.408515 -1.915680 21 1 0 -2.333624 2.476963 -0.312062 22 1 0 -3.537404 0.818187 -1.626804 23 1 0 -3.926345 -1.045135 -0.224091 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1625896 0.5239478 0.4878131 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 345.8796764836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006845 0.002084 0.000623 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.589910701617E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9984 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 -0.000040113 0.000183973 -0.000073887 2 6 0.001307968 -0.001422181 -0.001031302 3 6 -0.000976789 0.000693665 0.000120936 4 1 -0.000001362 -0.000007032 0.000008362 5 1 -0.000418389 0.000033406 0.000368948 6 1 0.000344573 -0.000068049 0.000423889 7 1 0.000046976 0.000049111 0.000023042 8 8 -0.000390592 0.000071292 -0.000101987 9 8 0.000208179 0.000409706 0.000322934 10 6 0.000066203 -0.000234680 0.000579411 11 6 -0.000051459 0.000128596 0.000354196 12 6 -0.000035399 0.000014017 -0.000137384 13 6 -0.000334105 -0.000121278 -0.000098919 14 6 -0.000085826 0.000225098 -0.000333911 15 6 0.000542178 0.000133568 -0.000263521 16 1 -0.000034735 0.000004176 0.000040321 17 1 0.000049570 -0.000024990 -0.000028417 18 1 0.000128526 0.000002368 0.000039054 19 1 -0.000030024 -0.000077871 -0.000263625 20 1 -0.000093069 0.000100949 0.000045702 21 1 -0.000188458 0.000041891 0.000027184 22 1 -0.000019451 -0.000061702 -0.000101584 23 1 0.000005597 -0.000074033 0.000080558 ------------------------------------------------------------------- Cartesian Forces: Max 0.001422181 RMS 0.000357642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000810181 RMS 0.000140134 Search for a saddle point. Step number 70 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 54 55 56 57 58 59 60 66 67 68 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00019 0.00002 0.00036 0.00233 0.00419 Eigenvalues --- 0.00539 0.00596 0.00866 0.01011 0.01042 Eigenvalues --- 0.01465 0.01506 0.01643 0.01660 0.01755 Eigenvalues --- 0.02154 0.02273 0.02451 0.02640 0.02965 Eigenvalues --- 0.03204 0.03425 0.03793 0.04129 0.04639 Eigenvalues --- 0.04847 0.05594 0.05667 0.05705 0.05937 Eigenvalues --- 0.06788 0.07276 0.08531 0.08823 0.08940 Eigenvalues --- 0.10007 0.10208 0.11298 0.13917 0.18605 Eigenvalues --- 0.20704 0.21567 0.22909 0.23133 0.23683 Eigenvalues --- 0.23959 0.25098 0.25419 0.26245 0.26506 Eigenvalues --- 0.26664 0.27627 0.28517 0.29429 0.30356 Eigenvalues --- 0.31983 0.32461 0.32932 0.39274 0.42122 Eigenvalues --- 0.58366 0.59016 0.67798 Eigenvectors required to have negative eigenvalues: R12 R14 A15 D33 D20 1 -0.37364 0.24710 0.23649 -0.23565 -0.19334 D19 D37 D17 D18 D11 1 -0.18956 -0.18775 -0.18403 -0.17776 0.17390 RFO step: Lambda0=1.000589433D-04 Lambda=-7.24626382D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.04119095 RMS(Int)= 0.00163992 Iteration 2 RMS(Cart)= 0.00180988 RMS(Int)= 0.00052631 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00052630 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07365 0.00001 0.00000 -0.00008 -0.00008 2.07357 R2 2.07366 0.00003 0.00000 0.00005 0.00005 2.07371 R3 2.75472 0.00021 0.00000 -0.00080 -0.00087 2.75385 R4 2.75549 -0.00019 0.00000 -0.00026 -0.00031 2.75518 R5 2.54307 -0.00081 0.00000 -0.00051 0.00023 2.54330 R6 2.01970 0.00035 0.00000 0.00149 0.00357 2.02326 R7 2.65312 0.00021 0.00000 0.00014 0.00019 2.65332 R8 7.05391 0.00026 0.00000 0.00918 0.00727 7.06118 R9 2.02085 -0.00033 0.00000 -0.00292 -0.00233 2.01852 R10 2.65342 -0.00024 0.00000 0.00025 0.00025 2.65368 R11 5.49961 -0.00011 0.00000 -0.04666 -0.04497 5.45464 R12 5.90909 0.00006 0.00000 -0.15643 -0.15652 5.75257 R13 5.69588 -0.00007 0.00000 0.01787 0.01778 5.71365 R14 6.93976 0.00001 0.00000 0.18119 0.18134 7.12111 R15 2.76851 -0.00017 0.00000 0.00020 0.00019 2.76870 R16 2.53605 0.00040 0.00000 0.00018 0.00007 2.53612 R17 2.05590 0.00002 0.00000 -0.00002 -0.00002 2.05589 R18 2.53603 0.00027 0.00000 0.00099 0.00109 2.53712 R19 2.05585 0.00003 0.00000 0.00006 0.00006 2.05591 R20 2.83697 0.00022 0.00000 0.00027 0.00051 2.83748 R21 2.05449 0.00000 0.00000 -0.00009 -0.00009 2.05441 R22 2.91050 0.00029 0.00000 0.00079 0.00002 2.91052 R23 2.09180 0.00018 0.00000 0.00121 0.00100 2.09280 R24 2.10240 0.00003 0.00000 0.00022 0.00022 2.10262 R25 2.83685 0.00041 0.00000 0.00146 0.00134 2.83819 R26 2.10128 -0.00010 0.00000 -0.00066 -0.00087 2.10041 R27 2.09365 0.00001 0.00000 0.00009 0.00009 2.09374 R28 2.05426 0.00007 0.00000 0.00009 0.00009 2.05436 A1 2.03250 -0.00002 0.00000 0.00007 0.00008 2.03258 A2 1.89281 -0.00003 0.00000 0.00019 0.00013 1.89294 A3 1.89255 0.00000 0.00000 0.00001 0.00006 1.89262 A4 1.89182 0.00011 0.00000 -0.00004 0.00001 1.89183 A5 1.89183 -0.00001 0.00000 0.00009 0.00002 1.89185 A6 1.85452 -0.00006 0.00000 -0.00036 -0.00034 1.85417 A7 2.38333 -0.00035 0.00000 -0.00035 -0.00024 2.38309 A8 1.92748 0.00053 0.00000 -0.00111 -0.00141 1.92607 A9 1.82150 -0.00029 0.00000 0.04688 0.04542 1.86692 A10 1.97237 -0.00018 0.00000 0.00145 0.00156 1.97393 A11 2.49144 -0.00024 0.00000 -0.05760 -0.05678 2.43466 A12 2.37643 0.00045 0.00000 0.00026 0.00059 2.37701 A13 1.93234 -0.00023 0.00000 0.00068 0.00065 1.93300 A14 1.97441 -0.00023 0.00000 -0.00093 -0.00125 1.97316 A15 1.96943 0.00000 0.00000 0.08699 0.08689 2.05633 A16 0.71729 0.00003 0.00000 0.01577 0.01571 0.73300 A17 2.09436 0.00002 0.00000 -0.02626 -0.02731 2.06705 A18 2.37391 0.00004 0.00000 -0.07525 -0.07496 2.29895 A19 0.62640 0.00008 0.00000 -0.01750 -0.01770 0.60870 A20 1.85385 0.00014 0.00000 -0.00006 0.00003 1.85387 A21 1.85656 -0.00038 0.00000 0.00089 0.00110 1.85766 A22 2.10659 -0.00013 0.00000 -0.00057 -0.00083 2.10577 A23 2.03976 0.00007 0.00000 0.00059 0.00072 2.04048 A24 2.13679 0.00006 0.00000 -0.00001 0.00012 2.13691 A25 2.10504 0.00008 0.00000 0.00053 0.00082 2.10585 A26 2.04087 -0.00001 0.00000 -0.00025 -0.00040 2.04047 A27 2.13727 -0.00006 0.00000 -0.00027 -0.00042 2.13686 A28 1.42352 0.00002 0.00000 -0.00935 -0.01006 1.41345 A29 1.84619 -0.00009 0.00000 0.06104 0.06110 1.90730 A30 1.48824 0.00003 0.00000 -0.04676 -0.04609 1.44214 A31 2.12690 0.00015 0.00000 -0.00023 -0.00037 2.12652 A32 2.13744 -0.00016 0.00000 -0.00011 -0.00075 2.13669 A33 2.01824 0.00001 0.00000 0.00025 0.00103 2.01927 A34 1.98145 -0.00015 0.00000 -0.00167 -0.00195 1.97950 A35 1.92643 0.00008 0.00000 0.00221 0.00273 1.92916 A36 1.88406 -0.00006 0.00000 -0.00087 -0.00109 1.88298 A37 1.91037 0.00002 0.00000 0.00160 0.00085 1.91122 A38 1.91068 0.00014 0.00000 -0.00056 -0.00001 1.91067 A39 1.84571 -0.00002 0.00000 -0.00071 -0.00049 1.84523 A40 1.97934 -0.00004 0.00000 0.00037 0.00097 1.98031 A41 1.91293 0.00008 0.00000 0.00001 -0.00088 1.91205 A42 1.90907 -0.00005 0.00000 -0.00158 -0.00130 1.90777 A43 1.88814 -0.00007 0.00000 0.00157 0.00168 1.88981 A44 1.92309 0.00011 0.00000 0.00018 -0.00017 1.92292 A45 1.84645 -0.00003 0.00000 -0.00058 -0.00036 1.84609 A46 1.11709 0.00014 0.00000 -0.00613 -0.00580 1.11129 A47 1.67625 -0.00003 0.00000 -0.01133 -0.01172 1.66453 A48 1.91181 0.00005 0.00000 0.02061 0.02055 1.93236 A49 1.21772 0.00012 0.00000 0.00971 0.00951 1.22723 A50 1.78003 -0.00002 0.00000 -0.03825 -0.03873 1.74130 A51 1.70439 0.00003 0.00000 0.03006 0.03078 1.73516 A52 2.12629 0.00011 0.00000 -0.00035 -0.00045 2.12584 A53 2.13621 -0.00003 0.00000 0.00023 0.00032 2.13654 A54 2.02022 -0.00007 0.00000 0.00020 0.00020 2.02043 A55 1.45840 -0.00008 0.00000 -0.01044 -0.01161 1.44679 A56 1.79173 0.00006 0.00000 0.01128 0.01117 1.80289 D1 2.02665 -0.00003 0.00000 0.00244 0.00236 2.02900 D2 -2.03493 0.00000 0.00000 0.00263 0.00254 -2.03238 D3 -0.00480 0.00001 0.00000 0.00253 0.00240 -0.00240 D4 -2.02463 -0.00001 0.00000 -0.00448 -0.00457 -2.02919 D5 2.03711 0.00002 0.00000 -0.00464 -0.00472 2.03239 D6 0.00699 -0.00007 0.00000 -0.00445 -0.00457 0.00243 D7 0.00300 0.00011 0.00000 0.01914 0.01849 0.02149 D8 -3.13696 0.00009 0.00000 0.01149 0.01153 -3.12543 D9 -3.13935 -0.00009 0.00000 0.00424 0.00313 -3.13623 D10 0.00387 -0.00011 0.00000 -0.00341 -0.00384 0.00003 D11 0.23817 -0.00004 0.00000 0.04681 0.04701 0.28519 D12 -2.90179 -0.00005 0.00000 0.03916 0.04005 -2.86174 D13 -0.33819 -0.00020 0.00000 -0.01714 -0.01741 -0.35560 D14 2.80417 0.00000 0.00000 -0.00197 -0.00175 2.80242 D15 -0.00681 0.00011 0.00000 0.00490 0.00523 -0.00158 D16 3.13422 -0.00004 0.00000 -0.00623 -0.00626 3.12796 D17 2.75136 0.00012 0.00000 -0.03112 -0.03020 2.72116 D18 1.39492 0.00011 0.00000 -0.06669 -0.06756 1.32736 D19 -0.74440 0.00000 0.00000 -0.07323 -0.07429 -0.81869 D20 -2.84010 0.00008 0.00000 -0.07487 -0.07561 -2.91571 D21 -1.37641 0.00000 0.00000 -0.02720 -0.02776 -1.40417 D22 2.76746 -0.00012 0.00000 -0.03374 -0.03449 2.73297 D23 0.67175 -0.00004 0.00000 -0.03538 -0.03581 0.63594 D24 -0.67607 0.00000 0.00000 0.03074 0.03143 -0.64464 D25 0.04836 0.00013 0.00000 0.00362 0.00342 0.05178 D26 2.46385 0.00002 0.00000 0.03852 0.03852 2.50237 D27 -3.09490 0.00015 0.00000 0.01140 0.01051 -3.08439 D28 0.00074 0.00006 0.00000 0.00043 0.00078 0.00152 D29 -3.13962 0.00004 0.00000 -0.00533 -0.00447 3.13910 D30 2.30783 0.00010 0.00000 0.01915 0.01951 2.32734 D31 0.21770 -0.00003 0.00000 0.00760 0.00793 0.22563 D32 -1.84996 0.00005 0.00000 0.00819 0.00913 -1.84083 D33 2.00013 0.00006 0.00000 -0.04688 -0.04607 1.95406 D34 -0.29666 -0.00003 0.00000 -0.01402 -0.01446 -0.31112 D35 -0.28358 -0.00013 0.00000 -0.08160 -0.08099 -0.36457 D36 1.82547 0.00003 0.00000 -0.08434 -0.08359 1.74188 D37 -2.44491 0.00004 0.00000 -0.09429 -0.09443 -2.53934 D38 -2.52236 -0.00014 0.00000 0.00904 0.00862 -2.51374 D39 -0.41331 0.00002 0.00000 0.00630 0.00602 -0.40729 D40 1.59949 0.00003 0.00000 -0.00366 -0.00482 1.59467 D41 -0.80994 -0.00010 0.00000 -0.06102 -0.06030 -0.87024 D42 0.55569 -0.00001 0.00000 -0.01919 -0.01948 0.53620 D43 -0.18331 -0.00001 0.00000 -0.00129 -0.00099 -0.18430 D44 2.96155 -0.00009 0.00000 -0.00227 -0.00248 2.95907 D45 2.94901 0.00003 0.00000 0.00018 0.00077 2.94978 D46 -0.18932 -0.00006 0.00000 -0.00080 -0.00072 -0.19004 D47 -1.43813 0.00009 0.00000 0.02211 0.02258 -1.41554 D48 -1.63553 0.00007 0.00000 0.04392 0.04476 -1.59077 D49 -0.03293 0.00009 0.00000 0.00300 0.00317 -0.02976 D50 -3.14056 -0.00006 0.00000 -0.00008 0.00030 -3.14026 D51 1.71327 0.00006 0.00000 0.02056 0.02072 1.73399 D52 1.51586 0.00004 0.00000 0.04236 0.04290 1.55876 D53 3.11847 0.00005 0.00000 0.00145 0.00131 3.11977 D54 0.01084 -0.00009 0.00000 -0.00164 -0.00156 0.00927 D55 1.78226 -0.00016 0.00000 0.06290 0.06216 1.84442 D56 -0.02212 -0.00007 0.00000 -0.00332 -0.00372 -0.02584 D57 -3.12455 -0.00007 0.00000 -0.00032 -0.00092 -3.12548 D58 -1.36279 -0.00008 0.00000 0.06394 0.06374 -1.29905 D59 3.11601 0.00002 0.00000 -0.00229 -0.00214 3.11387 D60 0.01358 0.00001 0.00000 0.00072 0.00065 0.01424 D61 -1.16723 0.00005 0.00000 -0.02096 -0.02015 -1.18738 D62 0.98505 0.00002 0.00000 -0.01838 -0.01837 0.96668 D63 2.99450 0.00001 0.00000 -0.01854 -0.01811 2.97639 D64 0.39965 0.00006 0.00000 0.00553 0.00559 0.40524 D65 2.55193 0.00003 0.00000 0.00811 0.00737 2.55930 D66 -1.72181 0.00002 0.00000 0.00795 0.00763 -1.71418 D67 -2.77859 0.00006 0.00000 0.00271 0.00294 -2.77566 D68 -0.62632 0.00003 0.00000 0.00529 0.00472 -0.62160 D69 1.38313 0.00002 0.00000 0.00513 0.00498 1.38811 D70 -0.56452 0.00009 0.00000 -0.00376 -0.00359 -0.56812 D71 1.54742 0.00003 0.00000 -0.00149 -0.00142 1.54600 D72 -2.71874 0.00001 0.00000 -0.00307 -0.00308 -2.72181 D73 -2.72557 0.00008 0.00000 -0.00668 -0.00641 -2.73197 D74 -0.61362 0.00002 0.00000 -0.00440 -0.00423 -0.61786 D75 1.40340 0.00000 0.00000 -0.00598 -0.00589 1.39752 D76 1.54201 0.00002 0.00000 -0.00641 -0.00629 1.53571 D77 -2.62924 -0.00004 0.00000 -0.00413 -0.00412 -2.63336 D78 -0.61221 -0.00006 0.00000 -0.00571 -0.00578 -0.61798 D79 -0.72394 -0.00003 0.00000 0.04530 0.04480 -0.67915 D80 1.46909 -0.00015 0.00000 0.04585 0.04483 1.51392 D81 -2.75740 0.00001 0.00000 0.04561 0.04498 -2.71242 D82 1.51019 0.00004 0.00000 -0.01463 -0.01478 1.49540 D83 1.69214 0.00005 0.00000 -0.01104 -0.01202 1.68012 D84 0.40958 -0.00009 0.00000 -0.00011 -0.00036 0.40921 D85 -2.76385 0.00005 0.00000 0.00279 0.00233 -2.76152 D86 -0.61565 0.00001 0.00000 -0.01601 -0.01550 -0.63115 D87 -0.43370 0.00002 0.00000 -0.01242 -0.01274 -0.44644 D88 -1.71626 -0.00012 0.00000 -0.00149 -0.00108 -1.71734 D89 1.39349 0.00002 0.00000 0.00141 0.00161 1.39511 D90 -2.62649 0.00003 0.00000 -0.01630 -0.01592 -2.64241 D91 -2.44454 0.00004 0.00000 -0.01270 -0.01315 -2.45769 D92 2.55609 -0.00010 0.00000 -0.00177 -0.00150 2.55459 D93 -0.61734 0.00004 0.00000 0.00112 0.00120 -0.61615 D94 -1.76328 0.00002 0.00000 0.02215 0.02282 -1.74046 D95 0.40293 -0.00002 0.00000 0.02364 0.02455 0.42748 D96 2.46340 0.00005 0.00000 0.02432 0.02499 2.48839 Item Value Threshold Converged? Maximum Force 0.000810 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.197121 0.001800 NO RMS Displacement 0.040745 0.001200 NO Predicted change in Energy= 1.605155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.742194 -0.077617 -0.268425 2 6 0 1.559875 0.623849 -0.300009 3 6 0 1.575068 -0.651320 -0.730169 4 1 0 4.207123 -0.390979 0.674806 5 1 0 0.818328 1.375667 -0.123368 6 1 0 0.849784 -1.361092 -1.063552 7 1 0 4.424856 0.203408 -1.080332 8 8 0 2.885030 -1.157123 -0.741277 9 8 0 2.861924 1.052173 0.004343 10 6 0 -1.303578 0.669291 1.464590 11 6 0 -1.154806 -0.770829 1.239784 12 6 0 -1.859145 -1.390085 0.279069 13 6 0 -2.845984 -0.652929 -0.579617 14 6 0 -2.572874 0.860459 -0.664630 15 6 0 -1.977948 1.432182 0.590329 16 1 0 -0.851490 1.076138 2.366631 17 1 0 -0.456057 -1.300176 1.884105 18 1 0 -1.782188 -2.459135 0.097151 19 1 0 -2.869704 -1.082293 -1.600181 20 1 0 -1.876052 1.066024 -1.505813 21 1 0 -2.104773 2.503058 0.728065 22 1 0 -3.513513 1.388858 -0.916754 23 1 0 -3.861051 -0.823499 -0.157059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292502 0.000000 3 C 2.288837 1.345855 0.000000 4 H 1.097288 2.998010 2.994903 0.000000 5 H 3.268342 1.070665 2.247118 3.904107 0.000000 6 H 3.262755 2.242146 1.068156 3.903170 2.893922 7 H 1.097359 2.998965 2.995741 1.865801 3.911140 8 O 1.457275 2.263320 1.404265 2.083314 3.326874 9 O 1.457979 1.404074 2.257742 2.083692 2.072979 10 C 5.387116 3.363813 3.853256 5.667077 2.742820 11 C 5.170672 3.418418 3.368562 5.404977 3.218523 12 C 5.779041 4.010107 3.654881 6.160717 3.870427 13 C 6.620567 4.595643 4.423615 7.168578 4.213140 14 C 6.396643 4.155544 4.415337 7.023429 3.472558 15 C 5.978041 3.736616 4.325347 6.448733 2.886472 16 H 5.420019 3.623564 4.296798 5.532113 3.012990 17 H 4.873741 3.540651 3.373561 4.902478 3.579685 18 H 6.026945 4.564199 3.901772 6.362610 4.638644 19 H 6.819101 4.921640 4.549578 7.465585 4.671630 20 H 5.865469 3.668117 3.932064 6.624423 3.044129 21 H 6.468376 4.244762 5.061401 6.943941 3.246609 22 H 7.430758 5.167677 5.485508 8.081405 4.403918 23 H 7.640554 5.612636 5.468957 8.122469 5.170499 6 7 8 9 10 6 H 0.000000 7 H 3.902446 0.000000 8 O 2.070675 2.082562 0.000000 9 O 3.318578 2.083190 2.331839 0.000000 10 C 3.892419 6.285589 5.074059 4.430613 0.000000 11 C 3.110008 6.120842 4.515984 4.580805 1.465134 12 C 3.023536 6.623886 4.858249 5.322461 2.440317 13 C 3.793993 7.338197 5.755421 5.985699 2.882024 14 C 4.099880 7.040792 5.819384 5.479171 2.486210 15 C 4.305087 6.730297 5.668001 4.890005 1.342055 16 H 4.538787 6.362629 5.348658 4.401185 1.087928 17 H 3.224534 5.905249 4.251584 4.480631 2.184739 18 H 3.078995 6.855874 4.917431 5.822859 3.447609 19 H 3.768327 7.425219 5.818959 6.323133 3.861816 20 H 3.676502 6.373899 5.309878 4.972845 3.050970 21 H 5.183719 7.155050 6.360348 5.224645 2.132389 22 H 5.159664 8.028061 6.888699 6.450425 3.327520 23 H 4.827287 8.400192 6.779545 6.981589 3.376216 11 12 13 14 15 11 C 0.000000 12 C 1.342588 0.000000 13 C 2.486805 1.501530 0.000000 14 C 2.880766 2.542622 1.540182 0.000000 15 C 2.439798 2.841864 2.543609 1.501908 0.000000 16 H 2.184737 3.384604 3.955762 3.492596 2.133289 17 H 1.087938 2.133748 3.492937 3.955416 3.384641 18 H 2.132978 1.087145 2.202739 3.496456 3.927327 19 H 3.332159 2.155817 1.107460 2.176614 3.451978 20 H 3.381202 3.036209 2.180230 1.111488 2.130321 21 H 3.447119 3.926639 3.495665 2.203826 1.087120 22 H 3.857253 3.448109 2.174431 1.107959 2.152008 23 H 3.045932 2.125760 1.112659 2.180078 3.031957 16 17 18 19 20 16 H 0.000000 17 H 2.456842 0.000000 18 H 4.302894 2.508987 0.000000 19 H 4.946475 4.244221 2.441172 0.000000 20 H 4.005703 4.371137 3.873635 2.368864 0.000000 21 H 2.508329 4.303403 5.012532 4.342878 2.666007 22 H 4.238488 4.942040 4.339648 2.643511 1.769884 23 H 4.362922 3.998444 2.657367 1.769843 3.054448 21 22 23 21 H 0.000000 22 H 2.435451 0.000000 23 H 3.864445 2.364834 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.630509 0.052257 0.055351 2 6 0 1.440467 0.595511 -0.349811 3 6 0 1.532380 -0.746596 -0.390145 4 1 0 4.016477 0.047140 1.082504 5 1 0 0.664083 1.324900 -0.457248 6 1 0 0.861749 -1.560431 -0.560100 7 1 0 4.375820 0.126456 -0.746648 8 8 0 2.852217 -1.162356 -0.151114 9 8 0 2.696142 1.163186 -0.080651 10 6 0 -1.572116 0.986951 1.094612 11 6 0 -1.361116 -0.447056 1.308433 12 6 0 -1.956333 -1.352306 0.515476 13 6 0 -2.881998 -0.945991 -0.594769 14 6 0 -2.646954 0.492620 -1.092075 15 6 0 -2.186089 1.430464 -0.013289 16 1 0 -1.216381 1.658469 1.873137 17 1 0 -0.708777 -0.731455 2.131343 18 1 0 -1.831656 -2.422937 0.657217 19 1 0 -2.799864 -1.649566 -1.446064 20 1 0 -1.882656 0.487030 -1.899059 21 1 0 -2.356427 2.487506 -0.201642 22 1 0 -3.575820 0.874943 -1.559634 23 1 0 -3.925917 -1.043812 -0.222378 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1740687 0.5246435 0.4874154 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 345.9713363537 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.010455 -0.001609 -0.002706 Ang= -1.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.589619510754E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9984 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 -0.000041459 0.000227129 -0.000063143 2 6 0.001170677 -0.001504309 -0.000206020 3 6 -0.000777663 0.001149131 -0.000167505 4 1 0.000009488 0.000019946 0.000037058 5 1 0.000342811 -0.000457758 -0.000018206 6 1 -0.000096579 -0.000395907 0.000305349 7 1 0.000081461 0.000063110 0.000024753 8 8 -0.000493880 -0.000057821 -0.000165246 9 8 -0.000015699 0.000922704 0.000265332 10 6 -0.000000621 -0.000326221 0.000326090 11 6 -0.000310870 -0.000141866 -0.000086004 12 6 0.000074264 0.000316381 0.000296406 13 6 -0.000139727 -0.000219439 0.000150725 14 6 -0.000242047 0.000346374 -0.000189674 15 6 0.000207887 -0.000133652 -0.000534489 16 1 -0.000025923 -0.000032653 0.000029587 17 1 0.000032306 -0.000031494 -0.000031581 18 1 0.000098420 0.000050301 -0.000032554 19 1 0.000142830 0.000032875 0.000109089 20 1 0.000104667 0.000222185 0.000018437 21 1 -0.000133101 -0.000022138 -0.000036070 22 1 0.000006006 0.000036130 -0.000057220 23 1 0.000006753 -0.000063008 0.000024887 ------------------------------------------------------------------- Cartesian Forces: Max 0.001504309 RMS 0.000357258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000883138 RMS 0.000157382 Search for a saddle point. Step number 71 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 54 55 56 57 58 59 67 68 69 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00004 0.00015 0.00036 0.00231 0.00370 Eigenvalues --- 0.00544 0.00610 0.00869 0.00988 0.01040 Eigenvalues --- 0.01466 0.01502 0.01636 0.01662 0.01755 Eigenvalues --- 0.02157 0.02271 0.02443 0.02639 0.02964 Eigenvalues --- 0.03184 0.03414 0.03794 0.04125 0.04658 Eigenvalues --- 0.04877 0.05602 0.05667 0.05703 0.05918 Eigenvalues --- 0.06783 0.07277 0.08538 0.08812 0.08939 Eigenvalues --- 0.10012 0.10210 0.11309 0.13976 0.18560 Eigenvalues --- 0.20734 0.21561 0.23023 0.23096 0.23694 Eigenvalues --- 0.23963 0.25100 0.25442 0.26245 0.26503 Eigenvalues --- 0.26671 0.27627 0.28525 0.29450 0.30304 Eigenvalues --- 0.31983 0.32455 0.32947 0.39259 0.42124 Eigenvalues --- 0.58374 0.59076 0.67819 Eigenvectors required to have negative eigenvalues: R14 D37 D36 R8 A15 1 -0.63534 0.21924 0.19687 -0.19294 -0.17701 D35 A29 D58 D55 D20 1 0.17552 -0.17299 -0.15991 -0.15898 0.15145 RFO step: Lambda0=3.166506944D-06 Lambda=-1.48063602D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.865 Iteration 1 RMS(Cart)= 0.04048146 RMS(Int)= 0.00093618 Iteration 2 RMS(Cart)= 0.00102050 RMS(Int)= 0.00047654 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00047654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07357 0.00003 0.00000 0.00036 0.00036 2.07393 R2 2.07371 0.00005 0.00000 -0.00023 -0.00023 2.07347 R3 2.75385 0.00042 0.00000 0.00391 0.00361 2.75746 R4 2.75518 -0.00014 0.00000 0.00193 0.00181 2.75699 R5 2.54330 -0.00088 0.00000 -0.00290 -0.00251 2.54079 R6 2.02326 -0.00033 0.00000 0.00056 0.00160 2.02487 R7 2.65332 0.00008 0.00000 -0.00258 -0.00234 2.65098 R8 7.06118 0.00011 0.00000 0.12482 0.12365 7.18483 R9 2.01852 0.00016 0.00000 0.00352 0.00335 2.02187 R10 2.65368 -0.00027 0.00000 0.00015 0.00009 2.65377 R11 5.45464 0.00018 0.00000 0.09054 0.09172 5.54636 R12 5.75257 0.00007 0.00000 0.09503 0.09528 5.84785 R13 5.71365 -0.00002 0.00000 0.07615 0.07611 5.78976 R14 7.12111 -0.00018 0.00000 0.20581 0.20546 7.32657 R15 2.76870 -0.00024 0.00000 -0.00026 -0.00030 2.76841 R16 2.53612 0.00029 0.00000 0.00015 0.00000 2.53612 R17 2.05589 0.00000 0.00000 -0.00049 -0.00049 2.05540 R18 2.53712 -0.00040 0.00000 -0.00137 -0.00125 2.53587 R19 2.05591 0.00002 0.00000 -0.00017 -0.00017 2.05574 R20 2.83748 0.00001 0.00000 0.00061 0.00068 2.83816 R21 2.05441 -0.00004 0.00000 -0.00054 -0.00054 2.05387 R22 2.91052 0.00021 0.00000 -0.00012 -0.00016 2.91036 R23 2.09280 -0.00011 0.00000 -0.00225 -0.00212 2.09068 R24 2.10262 0.00001 0.00000 -0.00026 -0.00026 2.10236 R25 2.83819 -0.00012 0.00000 -0.00088 -0.00095 2.83724 R26 2.10041 0.00009 0.00000 0.00101 0.00154 2.10194 R27 2.09374 0.00003 0.00000 -0.00167 -0.00167 2.09207 R28 2.05436 -0.00001 0.00000 -0.00028 -0.00028 2.05408 A1 2.03258 -0.00003 0.00000 -0.00023 -0.00023 2.03235 A2 1.89294 -0.00001 0.00000 -0.00169 -0.00166 1.89127 A3 1.89262 -0.00003 0.00000 -0.00053 -0.00038 1.89224 A4 1.89183 0.00011 0.00000 0.00114 0.00118 1.89301 A5 1.89185 -0.00003 0.00000 -0.00035 -0.00043 1.89143 A6 1.85417 -0.00001 0.00000 0.00188 0.00173 1.85590 A7 2.38309 -0.00042 0.00000 -0.01049 -0.01176 2.37133 A8 1.92607 0.00078 0.00000 0.01051 0.00953 1.93560 A9 1.86692 -0.00030 0.00000 -0.01136 -0.01167 1.85524 A10 1.97393 -0.00036 0.00000 -0.00004 0.00220 1.97614 A11 2.43466 -0.00046 0.00000 0.02887 0.02652 2.46119 A12 2.37701 0.00040 0.00000 0.00469 0.00414 2.38116 A13 1.93300 -0.00031 0.00000 -0.00588 -0.00530 1.92769 A14 1.97316 -0.00009 0.00000 0.00113 0.00103 1.97420 A15 2.05633 0.00023 0.00000 -0.02408 -0.02485 2.03147 A16 0.73300 -0.00004 0.00000 -0.01379 -0.01361 0.71939 A17 2.06705 -0.00005 0.00000 0.02535 0.02484 2.09188 A18 2.29895 -0.00006 0.00000 0.00392 0.00380 2.30275 A19 0.60870 0.00002 0.00000 -0.02070 -0.02047 0.58823 A20 1.85387 0.00008 0.00000 0.00061 0.00049 1.85437 A21 1.85766 -0.00054 0.00000 -0.00716 -0.00655 1.85111 A22 2.10577 -0.00010 0.00000 -0.00263 -0.00306 2.10271 A23 2.04048 0.00002 0.00000 0.00075 0.00096 2.04145 A24 2.13691 0.00008 0.00000 0.00185 0.00207 2.13898 A25 2.10585 0.00002 0.00000 -0.00225 -0.00235 2.10351 A26 2.04047 0.00003 0.00000 0.00097 0.00101 2.04149 A27 2.13686 -0.00005 0.00000 0.00128 0.00133 2.13819 A28 1.41345 -0.00001 0.00000 -0.02543 -0.02543 1.38803 A29 1.90730 -0.00010 0.00000 0.03058 0.03035 1.93765 A30 1.44214 0.00005 0.00000 -0.00483 -0.00461 1.43753 A31 2.12652 0.00016 0.00000 -0.00306 -0.00290 2.12362 A32 2.13669 -0.00013 0.00000 0.00122 0.00103 2.13772 A33 2.01927 -0.00003 0.00000 0.00196 0.00198 2.02126 A34 1.97950 -0.00005 0.00000 -0.00607 -0.00687 1.97263 A35 1.92916 0.00007 0.00000 0.00255 0.00294 1.93210 A36 1.88298 -0.00005 0.00000 0.00088 0.00106 1.88404 A37 1.91122 -0.00008 0.00000 -0.00174 -0.00154 1.90968 A38 1.91067 0.00013 0.00000 0.00319 0.00345 1.91411 A39 1.84523 -0.00001 0.00000 0.00183 0.00163 1.84686 A40 1.98031 -0.00019 0.00000 -0.01106 -0.01129 1.96902 A41 1.91205 0.00015 0.00000 0.00044 0.00059 1.91264 A42 1.90777 0.00005 0.00000 0.00544 0.00555 1.91332 A43 1.88981 -0.00007 0.00000 -0.00374 -0.00391 1.88590 A44 1.92292 0.00008 0.00000 0.00657 0.00667 1.92959 A45 1.84609 -0.00003 0.00000 0.00323 0.00320 1.84930 A46 1.11129 0.00012 0.00000 -0.00909 -0.00898 1.10231 A47 1.66453 0.00010 0.00000 0.00134 0.00123 1.66576 A48 1.93236 -0.00006 0.00000 0.00594 0.00594 1.93830 A49 1.22723 0.00008 0.00000 -0.03032 -0.03022 1.19701 A50 1.74130 0.00005 0.00000 0.01489 0.01458 1.75589 A51 1.73516 0.00002 0.00000 0.01435 0.01442 1.74959 A52 2.12584 0.00014 0.00000 -0.00106 -0.00099 2.12485 A53 2.13654 0.00000 0.00000 0.00033 0.00050 2.13704 A54 2.02043 -0.00013 0.00000 0.00068 0.00043 2.02085 A55 1.44679 -0.00002 0.00000 -0.02923 -0.02953 1.41726 A56 1.80289 0.00006 0.00000 0.01406 0.01398 1.81687 D1 2.02900 -0.00005 0.00000 -0.01007 -0.01021 2.01879 D2 -2.03238 -0.00002 0.00000 -0.01072 -0.01082 -2.04321 D3 -0.00240 0.00000 0.00000 -0.00960 -0.00985 -0.01225 D4 -2.02919 -0.00003 0.00000 0.01220 0.01216 -2.01703 D5 2.03239 0.00005 0.00000 0.01307 0.01299 2.04538 D6 0.00243 -0.00006 0.00000 0.01094 0.01093 0.01336 D7 0.02149 -0.00003 0.00000 0.01823 0.01883 0.04032 D8 -3.12543 0.00004 0.00000 0.00320 0.00405 -3.12139 D9 -3.13623 -0.00018 0.00000 0.01740 0.01679 -3.11944 D10 0.00003 -0.00011 0.00000 0.00237 0.00200 0.00203 D11 0.28519 -0.00012 0.00000 -0.05617 -0.05562 0.22957 D12 -2.86174 -0.00005 0.00000 -0.07120 -0.07041 -2.93215 D13 -0.35560 -0.00014 0.00000 -0.07475 -0.07364 -0.42924 D14 2.80242 0.00001 0.00000 -0.07397 -0.07160 2.73082 D15 -0.00158 0.00010 0.00000 -0.00843 -0.00822 -0.00979 D16 3.12796 -0.00001 0.00000 -0.00919 -0.00993 3.11803 D17 2.72116 0.00021 0.00000 0.08895 0.09104 2.81221 D18 1.32736 0.00006 0.00000 0.01388 0.01398 1.34134 D19 -0.81869 -0.00001 0.00000 0.01390 0.01386 -0.80483 D20 -2.91571 0.00011 0.00000 0.01053 0.01080 -2.90491 D21 -1.40417 -0.00020 0.00000 -0.08441 -0.08531 -1.48948 D22 2.73297 -0.00028 0.00000 -0.08440 -0.08543 2.64754 D23 0.63594 -0.00016 0.00000 -0.08777 -0.08849 0.54745 D24 -0.64464 0.00004 0.00000 0.06258 0.06271 -0.58193 D25 0.05178 0.00005 0.00000 0.05241 0.05226 0.10404 D26 2.50237 -0.00003 0.00000 0.07787 0.07779 2.58016 D27 -3.08439 -0.00002 0.00000 0.06770 0.06734 -3.01705 D28 0.00152 0.00007 0.00000 0.00472 0.00510 0.00663 D29 3.13910 0.00013 0.00000 -0.00657 -0.00596 3.13314 D30 2.32734 0.00014 0.00000 -0.01571 -0.01566 2.31168 D31 0.22563 0.00001 0.00000 -0.01023 -0.01013 0.21550 D32 -1.84083 0.00014 0.00000 -0.01923 -0.01921 -1.86004 D33 1.95406 0.00009 0.00000 0.09190 0.09195 2.04601 D34 -0.31112 0.00000 0.00000 0.01433 0.01426 -0.29686 D35 -0.36457 -0.00018 0.00000 -0.02205 -0.02214 -0.38671 D36 1.74188 -0.00001 0.00000 -0.03253 -0.03300 1.70887 D37 -2.53934 -0.00003 0.00000 -0.03146 -0.03174 -2.57109 D38 -2.51374 -0.00013 0.00000 -0.00052 -0.00020 -2.51393 D39 -0.40729 0.00003 0.00000 -0.01100 -0.01106 -0.41835 D40 1.59467 0.00002 0.00000 -0.00993 -0.00980 1.58488 D41 -0.87024 0.00000 0.00000 -0.01131 -0.01122 -0.88146 D42 0.53620 0.00001 0.00000 0.01173 0.01174 0.54794 D43 -0.18430 -0.00006 0.00000 -0.02092 -0.02089 -0.20519 D44 2.95907 -0.00011 0.00000 -0.01914 -0.01917 2.93989 D45 2.94978 -0.00005 0.00000 -0.02442 -0.02435 2.92542 D46 -0.19004 -0.00009 0.00000 -0.02263 -0.02264 -0.21268 D47 -1.41554 -0.00006 0.00000 -0.00015 -0.00011 -1.41566 D48 -1.59077 0.00002 0.00000 -0.00410 -0.00394 -1.59471 D49 -0.02976 0.00008 0.00000 -0.00429 -0.00437 -0.03413 D50 -3.14026 -0.00005 0.00000 -0.00230 -0.00227 3.14065 D51 1.73399 -0.00007 0.00000 0.00355 0.00356 1.73755 D52 1.55876 0.00001 0.00000 -0.00041 -0.00027 1.55850 D53 3.11977 0.00007 0.00000 -0.00059 -0.00069 3.11908 D54 0.00927 -0.00007 0.00000 0.00139 0.00140 0.01067 D55 1.84442 -0.00016 0.00000 0.02667 0.02652 1.87094 D56 -0.02584 -0.00004 0.00000 0.00602 0.00600 -0.01984 D57 -3.12548 -0.00006 0.00000 0.00256 0.00247 -3.12300 D58 -1.29905 -0.00011 0.00000 0.02479 0.02471 -1.27434 D59 3.11387 0.00001 0.00000 0.00414 0.00419 3.11806 D60 0.01424 -0.00001 0.00000 0.00068 0.00066 0.01490 D61 -1.18738 0.00011 0.00000 0.04350 0.04377 -1.14361 D62 0.96668 0.00002 0.00000 0.03871 0.03896 1.00564 D63 2.97639 0.00001 0.00000 0.04275 0.04308 3.01947 D64 0.40524 0.00010 0.00000 0.03029 0.03024 0.43548 D65 2.55930 0.00001 0.00000 0.02551 0.02542 2.58472 D66 -1.71418 0.00000 0.00000 0.02954 0.02955 -1.68463 D67 -2.77566 0.00011 0.00000 0.03353 0.03353 -2.74212 D68 -0.62160 0.00002 0.00000 0.02874 0.02872 -0.59288 D69 1.38811 0.00001 0.00000 0.03278 0.03284 1.42095 D70 -0.56812 0.00004 0.00000 -0.04949 -0.04932 -0.61744 D71 1.54600 -0.00006 0.00000 -0.06146 -0.06145 1.48455 D72 -2.72181 0.00002 0.00000 -0.05430 -0.05413 -2.77595 D73 -2.73197 0.00004 0.00000 -0.04713 -0.04708 -2.77905 D74 -0.61786 -0.00006 0.00000 -0.05910 -0.05920 -0.67706 D75 1.39752 0.00003 0.00000 -0.05194 -0.05189 1.34563 D76 1.53571 0.00003 0.00000 -0.05014 -0.05010 1.48561 D77 -2.63336 -0.00007 0.00000 -0.06211 -0.06222 -2.69558 D78 -0.61798 0.00002 0.00000 -0.05495 -0.05491 -0.67290 D79 -0.67915 -0.00006 0.00000 -0.00330 -0.00288 -0.68203 D80 1.51392 -0.00013 0.00000 -0.01052 -0.01070 1.50322 D81 -2.71242 -0.00002 0.00000 -0.00664 -0.00654 -2.71896 D82 1.49540 0.00010 0.00000 0.02919 0.02931 1.52471 D83 1.68012 0.00004 0.00000 0.01217 0.01214 1.69225 D84 0.40921 -0.00008 0.00000 0.03897 0.03903 0.44825 D85 -2.76152 0.00005 0.00000 0.03710 0.03708 -2.72445 D86 -0.63115 0.00008 0.00000 0.03859 0.03863 -0.59253 D87 -0.44644 0.00002 0.00000 0.02157 0.02146 -0.42498 D88 -1.71734 -0.00011 0.00000 0.04837 0.04835 -1.66899 D89 1.39511 0.00002 0.00000 0.04650 0.04640 1.44150 D90 -2.64241 0.00010 0.00000 0.03330 0.03342 -2.60899 D91 -2.45769 0.00004 0.00000 0.01628 0.01625 -2.44145 D92 2.55459 -0.00008 0.00000 0.04308 0.04314 2.59773 D93 -0.61615 0.00005 0.00000 0.04121 0.04118 -0.57496 D94 -1.74046 0.00017 0.00000 -0.00427 -0.00388 -1.74435 D95 0.42748 0.00000 0.00000 -0.02015 -0.01999 0.40749 D96 2.48839 0.00005 0.00000 -0.01266 -0.01249 2.47590 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.182319 0.001800 NO RMS Displacement 0.040191 0.001200 NO Predicted change in Energy=-8.029273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.793116 -0.061634 -0.311327 2 6 0 1.607796 0.608420 -0.245673 3 6 0 1.614620 -0.660521 -0.690074 4 1 0 4.293380 -0.380438 0.612014 5 1 0 0.858660 1.342633 -0.026889 6 1 0 0.884036 -1.374034 -1.009289 7 1 0 4.444768 0.234541 -1.142924 8 8 0 2.929810 -1.147142 -0.764748 9 8 0 2.912846 1.058167 0.004381 10 6 0 -1.344839 0.666686 1.465248 11 6 0 -1.188429 -0.771541 1.234604 12 6 0 -1.896773 -1.389162 0.276711 13 6 0 -2.887640 -0.647182 -0.573774 14 6 0 -2.580190 0.857989 -0.682529 15 6 0 -2.010777 1.428914 0.583973 16 1 0 -0.909365 1.070294 2.376558 17 1 0 -0.483090 -1.299661 1.872572 18 1 0 -1.818421 -2.456913 0.089529 19 1 0 -2.938780 -1.086331 -1.587933 20 1 0 -1.845143 1.030348 -1.499360 21 1 0 -2.146634 2.498291 0.723542 22 1 0 -3.496739 1.404338 -0.977583 23 1 0 -3.897195 -0.792031 -0.129342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.286680 0.000000 3 C 2.290842 1.344526 0.000000 4 H 1.097479 2.987613 2.991594 0.000000 5 H 3.265563 1.071513 2.241410 3.895443 0.000000 6 H 3.266847 2.244339 1.069930 3.903778 2.888950 7 H 1.097235 2.998876 3.002657 1.865724 3.915811 8 O 1.459183 2.258132 1.404315 2.083898 3.321609 9 O 1.458938 1.402838 2.263084 2.084389 2.074025 10 C 5.485002 3.413019 3.894264 5.797758 2.745685 11 C 5.263997 3.451722 3.402028 5.530896 3.201823 12 C 5.872219 4.067582 3.714226 6.280760 3.891951 13 C 6.711500 4.679009 4.503781 7.283151 4.277056 14 C 6.450002 4.218098 4.461206 7.103204 3.534180 15 C 6.058751 3.802051 4.374065 6.558730 2.935006 16 H 5.533472 3.664085 4.332488 5.682147 2.996103 17 H 4.958635 3.535468 3.372839 5.024803 3.519938 18 H 6.114523 4.609510 3.952288 6.476021 4.649394 19 H 6.928070 5.034401 4.660571 7.592246 4.770458 20 H 5.864623 3.697640 3.934964 6.643018 3.094550 21 H 6.550175 4.313552 5.111110 7.055020 3.306128 22 H 7.465584 5.217802 5.520172 8.148509 4.458377 23 H 7.727061 5.681524 5.541825 8.234351 5.213966 6 7 8 9 10 6 H 0.000000 7 H 3.909499 0.000000 8 O 2.072793 2.084985 0.000000 9 O 3.325537 2.083616 2.335645 0.000000 10 C 3.905861 6.364657 5.151261 4.518326 0.000000 11 C 3.113384 6.196592 4.593297 4.656365 1.464977 12 C 3.063809 6.698277 4.943594 5.403334 2.437983 13 C 3.865686 7.407130 5.842017 6.073558 2.874734 14 C 4.133952 7.067580 5.864078 5.539437 2.485083 15 C 4.333006 6.788428 5.732758 4.971462 1.342055 16 H 4.544775 6.461577 5.433608 4.498517 1.087669 17 H 3.190562 5.977523 4.315855 4.536724 2.185188 18 H 3.111801 6.927511 4.999099 5.894737 3.445831 19 H 3.877051 7.513955 5.926355 6.432407 3.864664 20 H 3.670101 6.350066 5.299179 4.990037 3.028441 21 H 5.213690 7.214904 6.424522 5.309377 2.132553 22 H 5.187634 8.028904 6.917795 6.493602 3.337998 23 H 4.896244 8.465787 6.865701 7.058170 3.344412 11 12 13 14 15 11 C 0.000000 12 C 1.341925 0.000000 13 C 2.484555 1.501891 0.000000 14 C 2.875372 2.537103 1.540095 0.000000 15 C 2.437536 2.837069 2.533662 1.501405 0.000000 16 H 2.185016 3.381310 3.945599 3.492097 2.134262 17 H 1.087850 2.133842 3.491733 3.947383 3.382224 18 H 2.132736 1.086862 2.204161 3.487828 3.921879 19 H 3.336095 2.157402 1.106338 2.174562 3.450337 20 H 3.339556 3.001853 2.181195 1.112301 2.127573 21 H 3.445453 3.921018 3.482257 2.203542 1.086970 22 H 3.867365 3.454966 2.177796 1.107075 2.155724 23 H 3.032850 2.126765 1.112521 2.182449 2.999998 16 17 18 19 20 16 H 0.000000 17 H 2.460163 0.000000 18 H 4.300939 2.510296 0.000000 19 H 4.948408 4.248649 2.438766 0.000000 20 H 3.987482 4.319034 3.832267 2.384160 0.000000 21 H 2.510472 4.302568 5.006370 4.338194 2.680866 22 H 4.249277 4.951473 4.343356 2.624362 1.771973 23 H 4.321448 3.990170 2.672272 1.769932 3.067398 21 22 23 21 H 0.000000 22 H 2.431736 0.000000 23 H 3.823362 2.388288 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.679974 0.048409 0.021943 2 6 0 1.480988 0.593575 -0.288153 3 6 0 1.562558 -0.747468 -0.340121 4 1 0 4.100831 0.036505 1.035451 5 1 0 0.695621 1.319442 -0.354908 6 1 0 0.883842 -1.559972 -0.494819 7 1 0 4.397777 0.125446 -0.804342 8 8 0 2.891439 -1.165412 -0.162631 9 8 0 2.744891 1.164013 -0.075779 10 6 0 -1.617933 0.988949 1.086281 11 6 0 -1.402788 -0.444359 1.299587 12 6 0 -2.002749 -1.348497 0.510066 13 6 0 -2.929885 -0.936683 -0.597411 14 6 0 -2.653664 0.486861 -1.116174 15 6 0 -2.219335 1.428227 -0.030170 16 1 0 -1.279588 1.660772 1.871901 17 1 0 -0.745832 -0.728052 2.118944 18 1 0 -1.879139 -2.419179 0.650173 19 1 0 -2.875216 -1.652078 -1.439555 20 1 0 -1.850942 0.454165 -1.885447 21 1 0 -2.395817 2.483702 -0.220774 22 1 0 -3.553093 0.875972 -1.631186 23 1 0 -3.972073 -0.999609 -0.213240 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1865377 0.5104403 0.4749832 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 344.8560829139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000873 0.001680 0.000780 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.589847846305E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9984 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 0.000014812 -0.000193438 -0.000119652 2 6 -0.002064799 0.001192618 0.000625004 3 6 0.000404602 -0.000114365 -0.001069016 4 1 0.000002635 0.000000474 -0.000066120 5 1 0.000645893 -0.000114295 -0.000062295 6 1 0.000510948 0.000228479 0.000918485 7 1 -0.000108002 -0.000079179 -0.000032341 8 8 0.000584922 0.000178601 0.000039112 9 8 -0.000075646 -0.001145758 -0.000130154 10 6 0.000097698 -0.000185768 0.000340948 11 6 0.000291322 -0.000106098 0.000699928 12 6 -0.000205241 -0.000394688 -0.000536719 13 6 -0.000194779 -0.000047422 -0.000244906 14 6 0.000286433 -0.000279642 0.000049458 15 6 0.000254544 0.001221599 -0.000073083 16 1 0.000001518 0.000038874 -0.000004951 17 1 -0.000027350 -0.000045088 0.000044183 18 1 0.000011852 -0.000037188 -0.000044519 19 1 0.000073673 -0.000370707 -0.000253614 20 1 -0.000379521 0.000137398 -0.000142913 21 1 -0.000063350 0.000091305 0.000061954 22 1 -0.000056528 -0.000091676 0.000033537 23 1 -0.000005634 0.000115962 -0.000032326 ------------------------------------------------------------------- Cartesian Forces: Max 0.002064799 RMS 0.000454838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000864667 RMS 0.000192467 Search for a saddle point. Step number 72 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 54 68 69 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00018 0.00014 0.00044 0.00257 0.00382 Eigenvalues --- 0.00545 0.00613 0.00867 0.00971 0.01040 Eigenvalues --- 0.01461 0.01497 0.01623 0.01655 0.01745 Eigenvalues --- 0.02155 0.02263 0.02426 0.02632 0.02953 Eigenvalues --- 0.03145 0.03399 0.03767 0.04095 0.04595 Eigenvalues --- 0.04815 0.05586 0.05658 0.05686 0.05865 Eigenvalues --- 0.06684 0.07272 0.08530 0.08730 0.08909 Eigenvalues --- 0.09995 0.10200 0.11235 0.13739 0.18320 Eigenvalues --- 0.20648 0.21457 0.22918 0.23004 0.23622 Eigenvalues --- 0.23952 0.25097 0.25417 0.26233 0.26488 Eigenvalues --- 0.26653 0.27620 0.28506 0.29338 0.30209 Eigenvalues --- 0.31839 0.32404 0.32870 0.39223 0.42108 Eigenvalues --- 0.58200 0.59021 0.67759 Eigenvectors required to have negative eigenvalues: R14 R12 R8 D37 A29 1 0.65332 0.28631 0.21053 -0.17083 0.16559 D36 R13 D24 R11 D23 1 -0.15966 0.15747 0.15299 0.14951 -0.14653 RFO step: Lambda0=9.641509842D-06 Lambda=-9.43641250D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03839876 RMS(Int)= 0.00152389 Iteration 2 RMS(Cart)= 0.00163170 RMS(Int)= 0.00049620 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00049620 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07393 -0.00005 0.00000 -0.00014 -0.00014 2.07379 R2 2.07347 -0.00006 0.00000 0.00010 0.00010 2.07358 R3 2.75746 -0.00064 0.00000 -0.00284 -0.00285 2.75461 R4 2.75699 0.00001 0.00000 -0.00153 -0.00151 2.75549 R5 2.54079 0.00034 0.00000 0.00039 0.00100 2.54179 R6 2.02487 -0.00036 0.00000 -0.00291 -0.00096 2.02391 R7 2.65098 -0.00014 0.00000 0.00173 0.00176 2.65274 R8 7.18483 -0.00039 0.00000 -0.05462 -0.05646 7.12837 R9 2.02187 -0.00063 0.00000 -0.00322 -0.00266 2.01922 R10 2.65377 0.00032 0.00000 0.00005 0.00002 2.65379 R11 5.54636 0.00013 0.00000 -0.01311 -0.01170 5.53466 R12 5.84785 0.00007 0.00000 0.14359 0.14344 5.99129 R13 5.78976 0.00014 0.00000 -0.04249 -0.04241 5.74735 R14 7.32657 0.00002 0.00000 -0.17457 -0.17448 7.15208 R15 2.76841 0.00036 0.00000 0.00116 0.00101 2.76942 R16 2.53612 0.00060 0.00000 0.00097 0.00076 2.53687 R17 2.05540 0.00001 0.00000 0.00010 0.00010 2.05549 R18 2.53587 0.00072 0.00000 0.00136 0.00140 2.53728 R19 2.05574 0.00003 0.00000 -0.00003 -0.00003 2.05571 R20 2.83816 0.00027 0.00000 -0.00031 -0.00006 2.83810 R21 2.05387 0.00005 0.00000 0.00013 0.00013 2.05400 R22 2.91036 0.00046 0.00000 0.00102 0.00040 2.91076 R23 2.09068 0.00027 0.00000 0.00136 0.00122 2.09190 R24 2.10236 -0.00002 0.00000 0.00007 0.00007 2.10243 R25 2.83724 0.00054 0.00000 0.00128 0.00143 2.83867 R26 2.10194 -0.00012 0.00000 -0.00010 0.00003 2.10197 R27 2.09207 -0.00001 0.00000 0.00028 0.00028 2.09235 R28 2.05408 0.00011 0.00000 -0.00016 -0.00016 2.05391 A1 2.03235 0.00003 0.00000 0.00014 0.00014 2.03249 A2 1.89127 0.00002 0.00000 0.00133 0.00123 1.89250 A3 1.89224 0.00005 0.00000 0.00032 0.00036 1.89260 A4 1.89301 -0.00007 0.00000 -0.00078 -0.00070 1.89231 A5 1.89143 0.00009 0.00000 0.00039 0.00032 1.89175 A6 1.85590 -0.00014 0.00000 -0.00160 -0.00154 1.85436 A7 2.37133 0.00058 0.00000 0.00772 0.00770 2.37903 A8 1.93560 -0.00086 0.00000 -0.00657 -0.00681 1.92879 A9 1.85524 0.00037 0.00000 -0.03081 -0.03222 1.82302 A10 1.97614 0.00028 0.00000 -0.00109 -0.00084 1.97529 A11 2.46119 0.00049 0.00000 0.04724 0.04801 2.50920 A12 2.38116 -0.00022 0.00000 -0.00088 -0.00101 2.38015 A13 1.92769 0.00040 0.00000 0.00368 0.00372 1.93142 A14 1.97420 -0.00019 0.00000 -0.00264 -0.00260 1.97159 A15 2.03147 -0.00035 0.00000 -0.08681 -0.08662 1.94485 A16 0.71939 0.00006 0.00000 -0.01004 -0.01035 0.70903 A17 2.09188 0.00012 0.00000 0.01890 0.01797 2.10985 A18 2.30275 0.00008 0.00000 0.06306 0.06330 2.36605 A19 0.58823 0.00004 0.00000 0.01795 0.01797 0.60620 A20 1.85437 -0.00007 0.00000 -0.00014 -0.00014 1.85422 A21 1.85111 0.00068 0.00000 0.00469 0.00483 1.85594 A22 2.10271 0.00010 0.00000 0.00136 0.00101 2.10372 A23 2.04145 -0.00001 0.00000 -0.00051 -0.00033 2.04111 A24 2.13898 -0.00009 0.00000 -0.00086 -0.00069 2.13829 A25 2.10351 0.00000 0.00000 0.00082 0.00108 2.10459 A26 2.04149 0.00002 0.00000 -0.00014 -0.00028 2.04121 A27 2.13819 -0.00003 0.00000 -0.00068 -0.00081 2.13737 A28 1.38803 0.00007 0.00000 0.01344 0.01297 1.40100 A29 1.93765 -0.00007 0.00000 -0.05426 -0.05440 1.88325 A30 1.43753 0.00002 0.00000 0.03980 0.04045 1.47799 A31 2.12362 -0.00001 0.00000 0.00023 0.00029 2.12391 A32 2.13772 -0.00002 0.00000 0.00150 0.00082 2.13854 A33 2.02126 0.00003 0.00000 -0.00181 -0.00119 2.02007 A34 1.97263 -0.00002 0.00000 0.00018 -0.00028 1.97235 A35 1.93210 -0.00014 0.00000 -0.00105 -0.00058 1.93151 A36 1.88404 0.00004 0.00000 -0.00012 -0.00026 1.88378 A37 1.90968 0.00019 0.00000 0.00422 0.00369 1.91337 A38 1.91411 -0.00008 0.00000 -0.00262 -0.00203 1.91208 A39 1.84686 0.00000 0.00000 -0.00080 -0.00068 1.84618 A40 1.96902 0.00022 0.00000 0.00373 0.00419 1.97321 A41 1.91264 -0.00013 0.00000 0.00014 -0.00086 1.91178 A42 1.91332 -0.00004 0.00000 -0.00264 -0.00230 1.91101 A43 1.88590 0.00002 0.00000 0.00121 0.00153 1.88743 A44 1.92959 -0.00005 0.00000 -0.00118 -0.00155 1.92804 A45 1.84930 -0.00002 0.00000 -0.00150 -0.00132 1.84797 A46 1.10231 0.00006 0.00000 0.00051 0.00083 1.10314 A47 1.66576 -0.00024 0.00000 0.01348 0.01312 1.67888 A48 1.93830 0.00012 0.00000 -0.01563 -0.01570 1.92260 A49 1.19701 0.00004 0.00000 -0.01596 -0.01634 1.18067 A50 1.75589 -0.00017 0.00000 0.04159 0.04125 1.79713 A51 1.74959 0.00011 0.00000 -0.02540 -0.02465 1.72493 A52 2.12485 -0.00024 0.00000 -0.00228 -0.00225 2.12260 A53 2.13704 0.00008 0.00000 0.00093 0.00096 2.13800 A54 2.02085 0.00016 0.00000 0.00135 0.00129 2.02214 A55 1.41726 0.00005 0.00000 0.00652 0.00551 1.42277 A56 1.81687 0.00002 0.00000 -0.02887 -0.02886 1.78801 D1 2.01879 0.00005 0.00000 0.00418 0.00409 2.02288 D2 -2.04321 0.00006 0.00000 0.00473 0.00462 -2.03858 D3 -0.01225 0.00006 0.00000 0.00398 0.00386 -0.00839 D4 -2.01703 -0.00001 0.00000 -0.00504 -0.00517 -2.02220 D5 2.04538 -0.00013 0.00000 -0.00569 -0.00580 2.03958 D6 0.01336 -0.00003 0.00000 -0.00415 -0.00435 0.00901 D7 0.04032 -0.00006 0.00000 -0.01588 -0.01619 0.02413 D8 -3.12139 -0.00004 0.00000 -0.00518 -0.00492 -3.12631 D9 -3.11944 0.00002 0.00000 -0.01110 -0.01222 -3.13166 D10 0.00203 0.00004 0.00000 -0.00040 -0.00095 0.00108 D11 0.22957 -0.00009 0.00000 -0.05087 -0.05071 0.17885 D12 -2.93215 -0.00007 0.00000 -0.04017 -0.03945 -2.97159 D13 -0.42924 0.00000 0.00000 0.01137 0.01158 -0.41766 D14 2.73082 -0.00007 0.00000 0.00655 0.00758 2.73840 D15 -0.00979 0.00000 0.00000 0.00291 0.00337 -0.00642 D16 3.11803 0.00007 0.00000 0.00665 0.00647 3.12450 D17 2.81221 -0.00001 0.00000 0.04316 0.04393 2.85614 D18 1.34134 -0.00008 0.00000 0.07173 0.07100 1.41234 D19 -0.80483 0.00007 0.00000 0.08174 0.08075 -0.72407 D20 -2.90491 -0.00003 0.00000 0.07870 0.07813 -2.82679 D21 -1.48948 0.00007 0.00000 0.03059 0.02987 -1.45961 D22 2.64754 0.00022 0.00000 0.04059 0.03963 2.68717 D23 0.54745 0.00012 0.00000 0.03756 0.03700 0.58445 D24 -0.58193 0.00014 0.00000 -0.02166 -0.02112 -0.60304 D25 0.10404 0.00027 0.00000 0.00420 0.00383 0.10787 D26 2.58016 0.00011 0.00000 -0.03261 -0.03262 2.54754 D27 -3.01705 0.00024 0.00000 -0.00675 -0.00767 -3.02473 D28 0.00663 -0.00006 0.00000 -0.00230 -0.00190 0.00473 D29 3.13314 -0.00004 0.00000 0.00572 0.00655 3.13969 D30 2.31168 -0.00016 0.00000 -0.01851 -0.01828 2.29340 D31 0.21550 0.00003 0.00000 -0.00190 -0.00150 0.21400 D32 -1.86004 -0.00012 0.00000 -0.00825 -0.00740 -1.86744 D33 2.04601 -0.00008 0.00000 0.04831 0.04853 2.09454 D34 -0.29686 -0.00013 0.00000 0.00710 0.00659 -0.29027 D35 -0.38671 -0.00011 0.00000 0.07513 0.07542 -0.31129 D36 1.70887 -0.00010 0.00000 0.07943 0.07971 1.78859 D37 -2.57109 -0.00006 0.00000 0.09026 0.08991 -2.48118 D38 -2.51393 -0.00008 0.00000 -0.00843 -0.00861 -2.52255 D39 -0.41835 -0.00007 0.00000 -0.00414 -0.00432 -0.42267 D40 1.58488 -0.00003 0.00000 0.00669 0.00587 1.59075 D41 -0.88146 -0.00008 0.00000 0.06066 0.06098 -0.82048 D42 0.54794 0.00009 0.00000 0.01732 0.01707 0.56502 D43 -0.20519 0.00009 0.00000 0.00483 0.00501 -0.20018 D44 2.93989 0.00001 0.00000 0.00565 0.00539 2.94528 D45 2.92542 0.00013 0.00000 0.00390 0.00441 2.92984 D46 -0.21268 0.00005 0.00000 0.00472 0.00479 -0.20789 D47 -1.41566 0.00016 0.00000 -0.02052 -0.01999 -1.43564 D48 -1.59471 0.00013 0.00000 -0.04331 -0.04253 -1.63724 D49 -0.03413 0.00003 0.00000 -0.00070 -0.00051 -0.03464 D50 3.14065 0.00001 0.00000 -0.00081 -0.00033 3.14032 D51 1.73755 0.00012 0.00000 -0.01954 -0.01936 1.71819 D52 1.55850 0.00009 0.00000 -0.04233 -0.04190 1.51659 D53 3.11908 -0.00001 0.00000 0.00028 0.00011 3.11919 D54 0.01067 -0.00004 0.00000 0.00017 0.00029 0.01097 D55 1.87094 -0.00014 0.00000 -0.05827 -0.05902 1.81192 D56 -0.01984 -0.00010 0.00000 -0.00242 -0.00276 -0.02260 D57 -3.12300 -0.00005 0.00000 0.00030 -0.00018 -3.12318 D58 -1.27434 -0.00005 0.00000 -0.05913 -0.05942 -1.33376 D59 3.11806 -0.00001 0.00000 -0.00328 -0.00316 3.11490 D60 0.01490 0.00003 0.00000 -0.00056 -0.00058 0.01433 D61 -1.14361 -0.00006 0.00000 0.01303 0.01380 -1.12980 D62 1.00564 0.00007 0.00000 0.01788 0.01799 1.02363 D63 3.01947 0.00002 0.00000 0.01630 0.01672 3.03619 D64 0.43548 -0.00002 0.00000 -0.00390 -0.00375 0.43173 D65 2.58472 0.00011 0.00000 0.00096 0.00044 2.58517 D66 -1.68463 0.00006 0.00000 -0.00062 -0.00083 -1.68546 D67 -2.74212 -0.00006 0.00000 -0.00638 -0.00612 -2.74825 D68 -0.59288 0.00007 0.00000 -0.00153 -0.00193 -0.59482 D69 1.42095 0.00002 0.00000 -0.00311 -0.00321 1.41775 D70 -0.61744 0.00004 0.00000 0.00621 0.00630 -0.61114 D71 1.48455 0.00011 0.00000 0.01029 0.01043 1.49498 D72 -2.77595 -0.00001 0.00000 0.00706 0.00705 -2.76890 D73 -2.77905 0.00008 0.00000 0.00429 0.00449 -2.77456 D74 -0.67706 0.00016 0.00000 0.00838 0.00861 -0.66845 D75 1.34563 0.00003 0.00000 0.00514 0.00523 1.35086 D76 1.48561 0.00002 0.00000 0.00433 0.00436 1.48997 D77 -2.69558 0.00009 0.00000 0.00842 0.00849 -2.68710 D78 -0.67290 -0.00003 0.00000 0.00519 0.00511 -0.66779 D79 -0.68203 -0.00007 0.00000 -0.03871 -0.03913 -0.72117 D80 1.50322 -0.00006 0.00000 -0.03622 -0.03727 1.46595 D81 -2.71896 -0.00005 0.00000 -0.03759 -0.03815 -2.75711 D82 1.52471 -0.00012 0.00000 0.00529 0.00519 1.52990 D83 1.69225 -0.00014 0.00000 0.00118 0.00000 1.69225 D84 0.44825 -0.00008 0.00000 -0.00461 -0.00474 0.44351 D85 -2.72445 -0.00006 0.00000 -0.00450 -0.00491 -2.72936 D86 -0.59253 -0.00011 0.00000 0.00191 0.00252 -0.59001 D87 -0.42498 -0.00013 0.00000 -0.00220 -0.00268 -0.42766 D88 -1.66899 -0.00007 0.00000 -0.00799 -0.00741 -1.67640 D89 1.44150 -0.00005 0.00000 -0.00789 -0.00758 1.43392 D90 -2.60899 -0.00006 0.00000 0.00366 0.00406 -2.60493 D91 -2.44145 -0.00008 0.00000 -0.00045 -0.00113 -2.44258 D92 2.59773 -0.00003 0.00000 -0.00624 -0.00587 2.59186 D93 -0.57496 0.00000 0.00000 -0.00614 -0.00604 -0.58100 D94 -1.74435 -0.00005 0.00000 -0.02146 -0.02077 -1.76512 D95 0.40749 0.00015 0.00000 -0.01601 -0.01516 0.39233 D96 2.47590 0.00008 0.00000 -0.01758 -0.01689 2.45901 Item Value Threshold Converged? Maximum Force 0.000865 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.208921 0.001800 NO RMS Displacement 0.038788 0.001200 NO Predicted change in Energy=-4.657951D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.781009 -0.082827 -0.331324 2 6 0 1.611219 0.638089 -0.187807 3 6 0 1.583042 -0.602806 -0.706037 4 1 0 4.290795 -0.466937 0.561354 5 1 0 0.888636 1.380536 0.083668 6 1 0 0.831679 -1.281618 -1.047228 7 1 0 4.423664 0.247026 -1.157299 8 8 0 2.883727 -1.117403 -0.830676 9 8 0 2.933452 1.034935 0.066709 10 6 0 -1.345860 0.674677 1.461482 11 6 0 -1.194770 -0.768405 1.255527 12 6 0 -1.893580 -1.398663 0.297823 13 6 0 -2.871570 -0.667047 -0.576162 14 6 0 -2.560947 0.836555 -0.699611 15 6 0 -2.000359 1.427060 0.562740 16 1 0 -0.916457 1.090524 2.370227 17 1 0 -0.501391 -1.290168 1.911554 18 1 0 -1.818677 -2.469726 0.128609 19 1 0 -2.911358 -1.122530 -1.584313 20 1 0 -1.822200 0.998026 -1.515347 21 1 0 -2.132167 2.499094 0.683925 22 1 0 -3.475848 1.378758 -1.007697 23 1 0 -3.887020 -0.803120 -0.142429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290918 0.000000 3 C 2.289508 1.345056 0.000000 4 H 1.097405 2.993735 2.992768 0.000000 5 H 3.267946 1.071005 2.244879 3.900772 0.000000 6 H 3.263153 2.243114 1.068524 3.900862 2.892963 7 H 1.097289 3.000449 2.999164 1.865788 3.914239 8 O 1.457674 2.261484 1.404324 2.083433 3.325073 9 O 1.458141 1.403768 2.258968 2.083908 2.073885 10 C 5.483863 3.386120 3.861162 5.821116 2.718379 11 C 5.267493 3.454708 3.404613 5.537524 3.214309 12 C 5.859028 4.082623 3.705135 6.259717 3.938342 13 C 6.682668 4.685039 4.456968 7.254891 4.332103 14 C 6.418824 4.208123 4.386850 7.087700 3.578975 15 C 6.041798 3.772173 4.309399 6.570072 2.928817 16 H 5.544485 3.624552 4.310251 5.728278 2.927597 17 H 4.982682 3.548043 3.416007 5.046364 3.522216 18 H 6.104532 4.639269 3.969095 6.443918 4.707025 19 H 6.887579 5.050120 4.608809 7.543520 4.846386 20 H 5.828044 3.698687 3.848808 6.620235 3.170457 21 H 6.531669 4.270386 5.035530 7.075790 3.276695 22 H 7.433416 5.205675 5.441504 8.135677 4.498866 23 H 7.704101 5.684169 5.502669 8.214925 5.256079 6 7 8 9 10 6 H 0.000000 7 H 3.905282 0.000000 8 O 2.069967 2.083208 0.000000 9 O 3.320350 2.083202 2.332451 0.000000 10 C 3.855178 6.350457 5.133707 4.515273 0.000000 11 C 3.110074 6.198357 4.594364 4.659134 1.465514 12 C 3.041365 6.688292 4.916837 5.410735 2.439845 13 C 3.783339 7.375207 5.778498 6.083445 2.877500 14 C 4.014649 7.024373 5.786156 5.551128 2.484545 15 C 4.236671 6.754191 5.680686 4.974163 1.342455 16 H 4.512431 6.455372 5.437106 4.486768 1.087719 17 H 3.245234 6.003081 4.359896 4.539570 2.185477 18 H 3.133462 6.928285 4.986142 5.905016 3.447809 19 H 3.784719 7.473993 5.843886 6.445334 3.867507 20 H 3.529729 6.301033 5.204763 5.012034 3.031991 21 H 5.106375 7.172227 6.366495 5.308975 2.133394 22 H 5.062998 7.981572 6.834204 6.507817 3.336079 23 H 4.828431 8.438024 6.812890 7.066896 3.348718 11 12 13 14 15 11 C 0.000000 12 C 1.342668 0.000000 13 C 2.485360 1.501857 0.000000 14 C 2.874874 2.537017 1.540307 0.000000 15 C 2.439056 2.840122 2.537990 1.502160 0.000000 16 H 2.185321 3.383146 3.948763 3.491812 2.134270 17 H 1.087834 2.134031 3.492100 3.947519 3.383716 18 H 2.133940 1.086932 2.203392 3.488325 3.925102 19 H 3.337180 2.157443 1.106986 2.177958 3.455455 20 H 3.345398 3.006127 2.180760 1.112316 2.129380 21 H 3.447026 3.924094 3.486974 2.205008 1.086884 22 H 3.864687 3.452828 2.176395 1.107224 2.155382 23 H 3.033760 2.126569 1.112556 2.181160 3.005072 16 17 18 19 20 16 H 0.000000 17 H 2.459746 0.000000 18 H 4.302817 2.511075 0.000000 19 H 4.951326 4.249369 2.437825 0.000000 20 H 3.990817 4.327126 3.837696 2.384906 0.000000 21 H 2.511103 4.304069 5.009574 4.343755 2.680687 22 H 4.247815 4.948998 4.341456 2.628227 1.771219 23 H 4.327075 3.989806 2.670034 1.770020 3.064721 21 22 23 21 H 0.000000 22 H 2.433560 0.000000 23 H 3.829751 2.382928 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.672587 0.002372 0.015498 2 6 0 1.484032 0.620782 -0.260368 3 6 0 1.530651 -0.720697 -0.346617 4 1 0 4.105024 -0.047118 1.022894 5 1 0 0.723678 1.373714 -0.305173 6 1 0 0.828949 -1.510214 -0.507926 7 1 0 4.382253 0.080145 -0.817789 8 8 0 2.847934 -1.181781 -0.190762 9 8 0 2.768060 1.144582 -0.042494 10 6 0 -1.613970 1.038317 1.041115 11 6 0 -1.413704 -0.384531 1.329437 12 6 0 -2.006679 -1.324339 0.575847 13 6 0 -2.914305 -0.963935 -0.565161 14 6 0 -2.625564 0.433141 -1.145984 15 6 0 -2.197721 1.426662 -0.103703 16 1 0 -1.280050 1.746097 1.796547 17 1 0 -0.773537 -0.631208 2.173664 18 1 0 -1.893584 -2.387534 0.771412 19 1 0 -2.850289 -1.721613 -1.369676 20 1 0 -1.817620 0.359897 -1.906976 21 1 0 -2.363006 2.472419 -0.349449 22 1 0 -3.519094 0.800194 -1.687111 23 1 0 -3.962630 -1.003824 -0.194751 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1779725 0.5139464 0.4788157 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 345.1531444355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.014243 0.000765 0.002175 Ang= 1.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590346876636E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 0.9984 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 0.000001891 0.000118985 -0.000095423 2 6 0.000097841 -0.000313581 0.000072012 3 6 -0.000301656 0.000288330 -0.000478639 4 1 0.000016193 0.000022053 -0.000002565 5 1 0.000521424 -0.000336653 -0.000127485 6 1 -0.000161322 -0.000230184 0.000431945 7 1 0.000027046 0.000025746 -0.000003776 8 8 -0.000133322 -0.000076228 -0.000073460 9 8 -0.000063521 0.000450895 0.000317263 10 6 -0.000216791 -0.000250847 0.000091127 11 6 -0.000246854 -0.000149050 0.000031802 12 6 0.000066631 0.000141536 0.000193953 13 6 -0.000000844 0.000076951 0.000129261 14 6 0.000088842 0.000010963 -0.000252077 15 6 0.000416466 -0.000023709 -0.000311241 16 1 -0.000024969 -0.000021198 0.000001261 17 1 0.000009968 -0.000010169 -0.000019589 18 1 0.000164066 0.000014033 0.000047880 19 1 0.000172881 0.000076221 0.000013842 20 1 -0.000251836 0.000195718 0.000050235 21 1 -0.000089407 -0.000008964 -0.000015203 22 1 -0.000053981 0.000010430 0.000033773 23 1 -0.000038747 -0.000011279 -0.000034894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521424 RMS 0.000185013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406012 RMS 0.000086204 Search for a saddle point. Step number 73 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 54 56 58 59 67 68 69 70 71 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00023 0.00011 0.00052 0.00240 0.00375 Eigenvalues --- 0.00541 0.00611 0.00866 0.00959 0.01039 Eigenvalues --- 0.01460 0.01500 0.01609 0.01656 0.01737 Eigenvalues --- 0.02152 0.02262 0.02423 0.02628 0.02949 Eigenvalues --- 0.03150 0.03404 0.03751 0.04084 0.04581 Eigenvalues --- 0.04782 0.05585 0.05660 0.05691 0.05885 Eigenvalues --- 0.06691 0.07272 0.08524 0.08765 0.08911 Eigenvalues --- 0.09995 0.10202 0.11253 0.13685 0.18360 Eigenvalues --- 0.20640 0.21485 0.22845 0.23044 0.23617 Eigenvalues --- 0.23949 0.25096 0.25402 0.26234 0.26492 Eigenvalues --- 0.26646 0.27621 0.28499 0.29318 0.30268 Eigenvalues --- 0.31852 0.32403 0.32853 0.39242 0.42106 Eigenvalues --- 0.58230 0.58970 0.67748 Eigenvectors required to have negative eigenvalues: R14 D37 D36 A29 A15 1 0.64372 -0.21961 -0.19990 0.18229 0.17631 D35 D55 D58 R8 A18 1 -0.17441 0.16648 0.16258 0.15006 -0.14844 RFO step: Lambda0=1.879642215D-05 Lambda=-3.35307112D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.763 Iteration 1 RMS(Cart)= 0.02689340 RMS(Int)= 0.00021829 Iteration 2 RMS(Cart)= 0.00025138 RMS(Int)= 0.00011943 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07379 0.00000 0.00000 -0.00004 -0.00004 2.07375 R2 2.07358 0.00003 0.00000 0.00005 0.00005 2.07362 R3 2.75461 0.00024 0.00000 -0.00012 -0.00013 2.75447 R4 2.75549 0.00001 0.00000 -0.00005 -0.00004 2.75544 R5 2.54179 -0.00013 0.00000 -0.00056 -0.00062 2.54116 R6 2.02391 -0.00041 0.00000 -0.00237 -0.00243 2.02148 R7 2.65274 0.00000 0.00000 0.00046 0.00048 2.65321 R8 7.12837 -0.00009 0.00000 0.08006 0.08007 7.20845 R9 2.01922 0.00001 0.00000 -0.00026 -0.00036 2.01886 R10 2.65379 -0.00004 0.00000 0.00001 -0.00001 2.65378 R11 5.53466 0.00015 0.00000 0.08012 0.08033 5.61499 R12 5.99129 0.00010 0.00000 0.19834 0.19826 6.18955 R13 5.74735 0.00002 0.00000 0.04872 0.04887 5.79622 R14 7.15208 -0.00016 0.00000 0.16491 0.16465 7.31673 R15 2.76942 -0.00015 0.00000 -0.00051 -0.00052 2.76890 R16 2.53687 0.00009 0.00000 -0.00003 -0.00007 2.53680 R17 2.05549 -0.00002 0.00000 0.00007 0.00007 2.05556 R18 2.53728 -0.00032 0.00000 -0.00048 -0.00045 2.53682 R19 2.05571 0.00000 0.00000 0.00000 0.00000 2.05571 R20 2.83810 0.00012 0.00000 0.00068 0.00089 2.83899 R21 2.05400 -0.00001 0.00000 0.00012 0.00012 2.05412 R22 2.91076 -0.00001 0.00000 0.00099 0.00107 2.91183 R23 2.09190 -0.00004 0.00000 0.00009 0.00012 2.09202 R24 2.10243 0.00002 0.00000 -0.00003 -0.00003 2.10239 R25 2.83867 -0.00010 0.00000 -0.00040 -0.00040 2.83827 R26 2.10197 -0.00015 0.00000 -0.00075 -0.00078 2.10119 R27 2.09235 0.00004 0.00000 0.00029 0.00029 2.09264 R28 2.05391 0.00000 0.00000 0.00014 0.00014 2.05405 A1 2.03249 -0.00002 0.00000 -0.00004 -0.00004 2.03245 A2 1.89250 -0.00003 0.00000 0.00009 0.00009 1.89259 A3 1.89260 -0.00004 0.00000 -0.00008 -0.00007 1.89253 A4 1.89231 0.00004 0.00000 -0.00004 -0.00004 1.89227 A5 1.89175 -0.00002 0.00000 0.00022 0.00022 1.89197 A6 1.85436 0.00006 0.00000 -0.00017 -0.00018 1.85419 A7 2.37903 -0.00011 0.00000 0.00295 0.00279 2.38182 A8 1.92879 0.00035 0.00000 -0.00086 -0.00092 1.92787 A9 1.82302 -0.00009 0.00000 -0.00053 -0.00055 1.82248 A10 1.97529 -0.00023 0.00000 -0.00207 -0.00185 1.97344 A11 2.50920 -0.00026 0.00000 0.00644 0.00622 2.51542 A12 2.38015 0.00009 0.00000 -0.00100 -0.00120 2.37895 A13 1.93142 -0.00017 0.00000 0.00085 0.00093 1.93235 A14 1.97159 0.00008 0.00000 0.00017 0.00028 1.97187 A15 1.94485 0.00012 0.00000 0.00968 0.00961 1.95446 A16 0.70903 -0.00005 0.00000 -0.02011 -0.01994 0.68910 A17 2.10985 -0.00002 0.00000 0.01310 0.01291 2.12277 A18 2.36605 -0.00004 0.00000 -0.00496 -0.00482 2.36123 A19 0.60620 0.00004 0.00000 -0.01690 -0.01682 0.58938 A20 1.85422 0.00000 0.00000 -0.00029 -0.00033 1.85390 A21 1.85594 -0.00025 0.00000 0.00049 0.00052 1.85646 A22 2.10372 0.00004 0.00000 0.00120 0.00105 2.10477 A23 2.04111 -0.00003 0.00000 -0.00062 -0.00054 2.04057 A24 2.13829 -0.00001 0.00000 -0.00058 -0.00051 2.13778 A25 2.10459 -0.00004 0.00000 -0.00027 -0.00037 2.10422 A26 2.04121 0.00004 0.00000 0.00009 0.00014 2.04135 A27 2.13737 0.00000 0.00000 0.00018 0.00023 2.13760 A28 1.40100 0.00008 0.00000 -0.03086 -0.03077 1.37022 A29 1.88325 -0.00010 0.00000 0.03795 0.03795 1.92120 A30 1.47799 -0.00002 0.00000 -0.00604 -0.00609 1.47190 A31 2.12391 0.00004 0.00000 0.00057 0.00077 2.12468 A32 2.13854 -0.00011 0.00000 -0.00173 -0.00196 2.13659 A33 2.02007 0.00007 0.00000 0.00122 0.00125 2.02131 A34 1.97235 0.00005 0.00000 0.00142 0.00128 1.97363 A35 1.93151 0.00003 0.00000 -0.00078 -0.00061 1.93090 A36 1.88378 -0.00004 0.00000 -0.00010 -0.00008 1.88370 A37 1.91337 -0.00007 0.00000 -0.00066 -0.00070 1.91267 A38 1.91208 0.00004 0.00000 -0.00044 -0.00039 1.91169 A39 1.84618 0.00000 0.00000 0.00053 0.00046 1.84664 A40 1.97321 -0.00014 0.00000 0.00094 0.00078 1.97399 A41 1.91178 0.00010 0.00000 0.00044 0.00070 1.91248 A42 1.91101 0.00005 0.00000 -0.00003 -0.00006 1.91095 A43 1.88743 0.00001 0.00000 0.00066 0.00052 1.88795 A44 1.92804 0.00004 0.00000 -0.00115 -0.00098 1.92706 A45 1.84797 -0.00004 0.00000 -0.00095 -0.00106 1.84692 A46 1.10314 0.00012 0.00000 -0.02815 -0.02817 1.07497 A47 1.67888 0.00004 0.00000 0.02956 0.02954 1.70842 A48 1.92260 -0.00003 0.00000 0.00051 0.00053 1.92313 A49 1.18067 0.00009 0.00000 -0.03302 -0.03293 1.14774 A50 1.79713 0.00000 0.00000 0.03254 0.03242 1.82956 A51 1.72493 0.00003 0.00000 0.00406 0.00404 1.72898 A52 2.12260 0.00006 0.00000 0.00066 0.00097 2.12358 A53 2.13800 0.00002 0.00000 0.00016 0.00008 2.13808 A54 2.02214 -0.00007 0.00000 -0.00073 -0.00097 2.02117 A55 1.42277 0.00002 0.00000 -0.01447 -0.01462 1.40814 A56 1.78801 0.00003 0.00000 -0.02314 -0.02323 1.76478 D1 2.02288 0.00001 0.00000 0.00232 0.00231 2.02519 D2 -2.03858 0.00000 0.00000 0.00230 0.00229 -2.03629 D3 -0.00839 0.00003 0.00000 0.00245 0.00244 -0.00595 D4 -2.02220 -0.00006 0.00000 -0.00280 -0.00281 -2.02500 D5 2.03958 0.00000 0.00000 -0.00285 -0.00286 2.03672 D6 0.00901 -0.00008 0.00000 -0.00282 -0.00283 0.00618 D7 0.02413 -0.00005 0.00000 -0.00560 -0.00559 0.01855 D8 -3.12631 0.00001 0.00000 -0.00263 -0.00260 -3.12891 D9 -3.13166 -0.00014 0.00000 -0.00363 -0.00368 -3.13534 D10 0.00108 -0.00008 0.00000 -0.00066 -0.00070 0.00039 D11 0.17885 -0.00009 0.00000 -0.02341 -0.02334 0.15551 D12 -2.97159 -0.00003 0.00000 -0.02045 -0.02036 -2.99195 D13 -0.41766 -0.00006 0.00000 -0.01031 -0.01030 -0.42796 D14 2.73840 0.00002 0.00000 -0.01233 -0.01225 2.72615 D15 -0.00642 0.00010 0.00000 0.00221 0.00223 -0.00419 D16 3.12450 0.00003 0.00000 0.00373 0.00370 3.12820 D17 2.85614 0.00012 0.00000 0.03289 0.03298 2.88912 D18 1.41234 -0.00004 0.00000 -0.00065 -0.00074 1.41160 D19 -0.72407 -0.00006 0.00000 0.00885 0.00896 -0.71512 D20 -2.82679 0.00001 0.00000 -0.00499 -0.00497 -2.83176 D21 -1.45961 -0.00010 0.00000 -0.03020 -0.03035 -1.48996 D22 2.68717 -0.00012 0.00000 -0.02070 -0.02066 2.66651 D23 0.58445 -0.00005 0.00000 -0.03454 -0.03459 0.54986 D24 -0.60304 0.00007 0.00000 0.03585 0.03597 -0.56707 D25 0.10787 0.00012 0.00000 0.02398 0.02387 0.13174 D26 2.54754 0.00001 0.00000 0.03283 0.03293 2.58048 D27 -3.02473 0.00006 0.00000 0.02097 0.02083 -3.00389 D28 0.00473 0.00002 0.00000 -0.00118 -0.00115 0.00358 D29 3.13969 0.00007 0.00000 0.00104 0.00108 3.14078 D30 2.29340 0.00007 0.00000 0.00018 -0.00012 2.29328 D31 0.21400 0.00000 0.00000 0.01175 0.01185 0.22585 D32 -1.86744 0.00007 0.00000 0.00111 0.00096 -1.86648 D33 2.09454 0.00001 0.00000 -0.00616 -0.00608 2.08846 D34 -0.29027 -0.00002 0.00000 -0.01245 -0.01233 -0.30260 D35 -0.31129 -0.00010 0.00000 -0.01616 -0.01598 -0.32726 D36 1.78859 -0.00003 0.00000 -0.02439 -0.02472 1.76387 D37 -2.48118 0.00003 0.00000 -0.02310 -0.02327 -2.50445 D38 -2.52255 -0.00004 0.00000 0.00485 0.00511 -2.51744 D39 -0.42267 0.00003 0.00000 -0.00337 -0.00363 -0.42630 D40 1.59075 0.00009 0.00000 -0.00208 -0.00219 1.58856 D41 -0.82048 -0.00006 0.00000 -0.01631 -0.01625 -0.83673 D42 0.56502 0.00002 0.00000 -0.00153 -0.00157 0.56345 D43 -0.20018 -0.00003 0.00000 0.00242 0.00245 -0.19773 D44 2.94528 -0.00007 0.00000 0.00199 0.00205 2.94733 D45 2.92984 -0.00001 0.00000 0.00195 0.00194 2.93178 D46 -0.20789 -0.00005 0.00000 0.00152 0.00154 -0.20635 D47 -1.43564 -0.00003 0.00000 -0.01655 -0.01656 -1.45220 D48 -1.63724 0.00004 0.00000 -0.01786 -0.01795 -1.65519 D49 -0.03464 0.00007 0.00000 0.00226 0.00223 -0.03241 D50 3.14032 -0.00005 0.00000 -0.00098 -0.00100 3.13932 D51 1.71819 -0.00004 0.00000 -0.01606 -0.01602 1.70216 D52 1.51659 0.00003 0.00000 -0.01736 -0.01742 1.49918 D53 3.11919 0.00006 0.00000 0.00275 0.00276 3.12195 D54 0.01097 -0.00006 0.00000 -0.00048 -0.00047 0.01050 D55 1.81192 -0.00011 0.00000 0.02499 0.02515 1.83707 D56 -0.02260 -0.00005 0.00000 -0.00129 -0.00132 -0.02392 D57 -3.12318 -0.00004 0.00000 -0.00326 -0.00323 -3.12641 D58 -1.33376 -0.00007 0.00000 0.02544 0.02557 -1.30819 D59 3.11490 0.00000 0.00000 -0.00084 -0.00090 3.11401 D60 0.01433 0.00000 0.00000 -0.00280 -0.00281 0.01152 D61 -1.12980 0.00003 0.00000 0.01001 0.01008 -1.11973 D62 1.02363 -0.00001 0.00000 0.00959 0.00963 1.03326 D63 3.03619 -0.00002 0.00000 0.00974 0.00981 3.04600 D64 0.43173 0.00008 0.00000 -0.00406 -0.00404 0.42769 D65 2.58517 0.00004 0.00000 -0.00449 -0.00448 2.58068 D66 -1.68546 0.00003 0.00000 -0.00433 -0.00430 -1.68976 D67 -2.74825 0.00008 0.00000 -0.00229 -0.00232 -2.75057 D68 -0.59482 0.00004 0.00000 -0.00272 -0.00276 -0.59758 D69 1.41775 0.00002 0.00000 -0.00256 -0.00258 1.41516 D70 -0.61114 0.00003 0.00000 0.00809 0.00817 -0.60297 D71 1.49498 0.00002 0.00000 0.00986 0.00985 1.50483 D72 -2.76890 0.00005 0.00000 0.00894 0.00894 -2.75996 D73 -2.77456 0.00002 0.00000 0.00859 0.00858 -2.76598 D74 -0.66845 0.00001 0.00000 0.01036 0.01026 -0.65819 D75 1.35086 0.00004 0.00000 0.00945 0.00935 1.36021 D76 1.48997 0.00004 0.00000 0.00858 0.00864 1.49861 D77 -2.68710 0.00003 0.00000 0.01035 0.01032 -2.67678 D78 -0.66779 0.00006 0.00000 0.00944 0.00940 -0.65838 D79 -0.72117 -0.00004 0.00000 0.01656 0.01665 -0.70452 D80 1.46595 -0.00002 0.00000 0.01735 0.01735 1.48330 D81 -2.75711 -0.00001 0.00000 0.01678 0.01679 -2.74032 D82 1.52990 0.00006 0.00000 -0.02232 -0.02250 1.50740 D83 1.69225 0.00002 0.00000 -0.02768 -0.02779 1.66446 D84 0.44351 -0.00009 0.00000 -0.00753 -0.00750 0.43601 D85 -2.72936 0.00003 0.00000 -0.00448 -0.00445 -2.73381 D86 -0.59001 0.00002 0.00000 -0.02394 -0.02425 -0.61426 D87 -0.42766 -0.00002 0.00000 -0.02931 -0.02955 -0.45721 D88 -1.67640 -0.00013 0.00000 -0.00915 -0.00925 -1.68565 D89 1.43392 -0.00001 0.00000 -0.00610 -0.00621 1.42771 D90 -2.60493 0.00005 0.00000 -0.02255 -0.02275 -2.62768 D91 -2.44258 0.00001 0.00000 -0.02792 -0.02805 -2.47063 D92 2.59186 -0.00011 0.00000 -0.00776 -0.00775 2.58412 D93 -0.58100 0.00001 0.00000 -0.00471 -0.00471 -0.58571 D94 -1.76512 0.00013 0.00000 0.01183 0.01149 -1.75363 D95 0.39233 0.00002 0.00000 0.01368 0.01323 0.40556 D96 2.45901 0.00005 0.00000 0.01217 0.01179 2.47080 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.129208 0.001800 NO RMS Displacement 0.026938 0.001200 NO Predicted change in Energy=-7.625662D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.815411 -0.081815 -0.326881 2 6 0 1.642310 0.627123 -0.165026 3 6 0 1.617536 -0.613563 -0.683072 4 1 0 4.336291 -0.463098 0.560564 5 1 0 0.920585 1.366982 0.110694 6 1 0 0.866725 -1.296603 -1.016353 7 1 0 4.447926 0.252373 -1.158952 8 8 0 2.919757 -1.121636 -0.817985 9 8 0 2.964679 1.030267 0.080101 10 6 0 -1.343197 0.678807 1.436366 11 6 0 -1.194015 -0.763907 1.228400 12 6 0 -1.909483 -1.395017 0.283984 13 6 0 -2.905915 -0.665724 -0.571732 14 6 0 -2.606148 0.840454 -0.697650 15 6 0 -2.017152 1.430551 0.551634 16 1 0 -0.895978 1.095444 2.336153 17 1 0 -0.487809 -1.284497 1.871550 18 1 0 -1.832927 -2.465782 0.113233 19 1 0 -2.959716 -1.119026 -1.580284 20 1 0 -1.890574 1.009460 -1.531748 21 1 0 -2.148452 2.502343 0.676128 22 1 0 -3.531621 1.379009 -0.980045 23 1 0 -3.913217 -0.808118 -0.121391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291541 0.000000 3 C 2.289167 1.344726 0.000000 4 H 1.097384 2.995429 2.993476 0.000000 5 H 3.266573 1.069719 2.244630 3.901105 0.000000 6 H 3.262796 2.242100 1.068334 3.901190 2.892718 7 H 1.097314 2.999968 2.997901 1.865770 3.911072 8 O 1.457603 2.261942 1.404321 2.083420 3.324507 9 O 1.458117 1.404020 2.258187 2.083819 2.071867 10 C 5.504437 3.388270 3.863700 5.858972 2.712139 11 C 5.289471 3.452729 3.403109 5.578600 3.203356 12 C 5.905258 4.111678 3.739750 6.320970 3.958276 13 C 6.751083 4.745862 4.525122 7.332986 4.386308 14 C 6.498037 4.287027 4.466978 7.174943 3.656296 15 C 6.089157 3.814545 4.349007 6.629646 2.971324 16 H 5.538491 3.594180 4.284179 5.740942 2.885534 17 H 4.979684 3.512740 3.377681 5.066095 3.480593 18 H 6.146603 4.660554 3.996313 6.501546 4.719313 19 H 6.967724 5.121585 4.691665 7.631853 4.908806 20 H 5.933031 3.807280 3.957435 6.732016 3.275371 21 H 6.576592 4.312060 5.073358 7.131555 3.320805 22 H 7.519276 5.291423 5.529228 8.226231 4.583884 23 H 7.765400 5.738092 5.562604 8.284834 5.305710 6 7 8 9 10 6 H 0.000000 7 H 3.904442 0.000000 8 O 2.070001 2.083137 0.000000 9 O 3.319330 2.083361 2.332223 0.000000 10 C 3.847314 6.360395 5.147472 4.529986 0.000000 11 C 3.093434 6.209974 4.608555 4.672515 1.465240 12 C 3.067228 6.724032 4.960910 5.448030 2.439142 13 C 3.850780 7.434158 5.848670 6.145335 2.877900 14 C 4.090163 7.093561 5.865143 5.628059 2.484996 15 C 4.267633 6.790540 5.723860 5.020081 1.342417 16 H 4.479767 6.440795 5.424377 4.471990 1.087753 17 H 3.189811 5.992278 4.344148 4.526268 2.185323 18 H 3.151359 6.961030 5.026122 5.936370 3.446587 19 H 3.871847 7.545290 5.928685 6.517269 3.865943 20 H 3.631288 6.394430 5.309455 5.115855 3.036224 21 H 5.136903 7.207086 6.407209 5.354098 2.133467 22 H 5.148365 8.060675 6.920965 6.591468 3.334446 23 H 4.887475 8.491753 6.875541 7.122198 3.352992 11 12 13 14 15 11 C 0.000000 12 C 1.342430 0.000000 13 C 2.486104 1.502329 0.000000 14 C 2.877110 2.538952 1.540872 0.000000 15 C 2.439510 2.840257 2.538940 1.501946 0.000000 16 H 2.184749 3.382453 3.949348 3.491943 2.133972 17 H 1.087835 2.133950 3.492813 3.950136 3.384162 18 H 2.132648 1.086994 2.204697 3.490931 3.925245 19 H 3.336542 2.157464 1.107048 2.177984 3.454539 20 H 3.353870 3.013096 2.181465 1.111903 2.129277 21 H 3.447367 3.924322 3.488202 2.204229 1.086958 22 H 3.864417 3.453161 2.176961 1.107379 2.154603 23 H 3.036107 2.126906 1.112538 2.181351 3.009927 16 17 18 19 20 16 H 0.000000 17 H 2.458980 0.000000 18 H 4.301347 2.509275 0.000000 19 H 4.949886 4.248866 2.439550 0.000000 20 H 3.994656 4.337330 3.845334 2.382409 0.000000 21 H 2.510724 4.304292 5.009858 4.343254 2.677670 22 H 4.245491 4.948804 4.343183 2.632022 1.770305 23 H 4.332066 3.991512 2.670300 1.770366 3.063295 21 22 23 21 H 0.000000 22 H 2.432683 0.000000 23 H 3.835307 2.380426 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.701351 0.004080 -0.003561 2 6 0 1.506854 0.620056 -0.240024 3 6 0 1.555347 -0.720412 -0.335318 4 1 0 4.151758 -0.050964 0.995616 5 1 0 0.747291 1.372701 -0.269849 6 1 0 0.852019 -1.509838 -0.488532 7 1 0 4.395948 0.088731 -0.848823 8 8 0 2.875573 -1.180391 -0.202876 9 8 0 2.793448 1.144536 -0.037861 10 6 0 -1.606795 1.028513 1.032269 11 6 0 -1.407374 -0.396771 1.307451 12 6 0 -2.023630 -1.328479 0.562962 13 6 0 -2.958335 -0.957074 -0.553004 14 6 0 -2.683079 0.444852 -1.130173 15 6 0 -2.218316 1.427871 -0.094070 16 1 0 -1.248958 1.729721 1.782913 17 1 0 -0.748014 -0.651923 2.134208 18 1 0 -1.908225 -2.393174 0.749140 19 1 0 -2.914068 -1.708061 -1.365170 20 1 0 -1.901827 0.376448 -1.918396 21 1 0 -2.384252 2.476222 -0.328385 22 1 0 -3.592544 0.820299 -1.638306 23 1 0 -3.997430 -0.999136 -0.157715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2004329 0.5051916 0.4702193 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 344.4642471566 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003304 -0.001737 0.000188 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590385216803E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9984 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 -0.000003875 0.000160115 -0.000048848 2 6 0.000894918 -0.000310351 0.000084607 3 6 -0.000529486 -0.000155913 -0.000518592 4 1 0.000015004 0.000023993 0.000006276 5 1 -0.000053263 -0.000001520 -0.000010047 6 1 -0.000207763 -0.000327078 0.000265567 7 1 0.000029037 0.000036210 0.000002299 8 8 -0.000251415 -0.000015046 -0.000051184 9 8 0.000084762 0.000550705 0.000292527 10 6 -0.000155798 -0.000033904 0.000255608 11 6 -0.000143975 0.000029115 0.000043611 12 6 -0.000107254 0.000141092 -0.000175482 13 6 0.000265117 0.000137008 0.000251051 14 6 -0.000059133 -0.000270800 -0.000161551 15 6 0.000223086 -0.000095093 -0.000197677 16 1 -0.000004328 0.000012855 0.000012435 17 1 0.000011915 -0.000011606 -0.000009837 18 1 -0.000056046 0.000022119 -0.000062183 19 1 0.000162058 0.000067093 0.000057431 20 1 -0.000079039 0.000131439 -0.000032687 21 1 0.000019111 0.000005971 -0.000007137 22 1 -0.000066122 -0.000069881 0.000043749 23 1 0.000012490 -0.000026524 -0.000039938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894918 RMS 0.000201623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000461445 RMS 0.000091475 Search for a saddle point. Step number 74 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 69 72 73 74 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00024 0.00004 0.00046 0.00242 0.00373 Eigenvalues --- 0.00542 0.00611 0.00866 0.00953 0.01041 Eigenvalues --- 0.01455 0.01496 0.01605 0.01651 0.01735 Eigenvalues --- 0.02152 0.02262 0.02420 0.02626 0.02946 Eigenvalues --- 0.03137 0.03384 0.03730 0.04066 0.04557 Eigenvalues --- 0.04743 0.05574 0.05653 0.05683 0.05851 Eigenvalues --- 0.06616 0.07270 0.08521 0.08742 0.08904 Eigenvalues --- 0.09985 0.10200 0.11247 0.13608 0.18310 Eigenvalues --- 0.20603 0.21504 0.22833 0.22980 0.23577 Eigenvalues --- 0.23944 0.25094 0.25390 0.26229 0.26489 Eigenvalues --- 0.26640 0.27615 0.28488 0.29276 0.30226 Eigenvalues --- 0.31758 0.32374 0.32818 0.39227 0.42105 Eigenvalues --- 0.58146 0.58931 0.67687 Eigenvectors required to have negative eigenvalues: R12 R14 D37 A15 D36 1 0.45833 -0.37749 0.22636 -0.21376 0.19951 D35 D20 A18 D19 D18 1 0.18709 0.18359 0.17725 0.17676 0.16039 RFO step: Lambda0=3.135479851D-05 Lambda=-1.84503496D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03257515 RMS(Int)= 0.00114361 Iteration 2 RMS(Cart)= 0.00126933 RMS(Int)= 0.00035415 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00035415 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07375 0.00000 0.00000 0.00000 0.00000 2.07375 R2 2.07362 0.00003 0.00000 0.00000 0.00000 2.07363 R3 2.75447 0.00037 0.00000 0.00007 0.00009 2.75456 R4 2.75544 -0.00001 0.00000 0.00007 0.00010 2.75554 R5 2.54116 0.00026 0.00000 -0.00092 -0.00052 2.54065 R6 2.02148 0.00005 0.00000 -0.00044 0.00095 2.02242 R7 2.65321 0.00008 0.00000 -0.00017 -0.00018 2.65303 R8 7.20845 0.00012 0.00000 0.01128 0.01004 7.21849 R9 2.01886 0.00011 0.00000 -0.00124 -0.00085 2.01801 R10 2.65378 -0.00014 0.00000 -0.00001 -0.00002 2.65376 R11 5.61499 -0.00001 0.00000 -0.03887 -0.03767 5.57732 R12 6.18955 0.00007 0.00000 -0.15100 -0.15115 6.03840 R13 5.79622 0.00003 0.00000 0.01601 0.01593 5.81216 R14 7.31673 -0.00023 0.00000 0.14019 0.14030 7.45703 R15 2.76890 -0.00006 0.00000 0.00029 0.00023 2.76913 R16 2.53680 0.00001 0.00000 0.00015 0.00004 2.53684 R17 2.05556 0.00001 0.00000 0.00001 0.00001 2.05556 R18 2.53682 0.00000 0.00000 0.00017 0.00022 2.53704 R19 2.05571 0.00001 0.00000 -0.00006 -0.00006 2.05565 R20 2.83899 -0.00025 0.00000 0.00029 0.00047 2.83946 R21 2.05412 -0.00002 0.00000 -0.00018 -0.00018 2.05394 R22 2.91183 -0.00026 0.00000 0.00088 0.00039 2.91222 R23 2.09202 -0.00007 0.00000 0.00017 0.00007 2.09208 R24 2.10239 -0.00002 0.00000 0.00010 0.00010 2.10249 R25 2.83827 0.00005 0.00000 0.00060 0.00059 2.83886 R26 2.10119 0.00000 0.00000 -0.00024 -0.00048 2.10071 R27 2.09264 0.00001 0.00000 -0.00016 -0.00016 2.09249 R28 2.05405 0.00000 0.00000 -0.00014 -0.00014 2.05391 A1 2.03245 -0.00001 0.00000 0.00006 0.00006 2.03251 A2 1.89259 -0.00003 0.00000 -0.00010 -0.00016 1.89243 A3 1.89253 -0.00006 0.00000 -0.00003 -0.00001 1.89251 A4 1.89227 0.00002 0.00000 0.00008 0.00011 1.89239 A5 1.89197 -0.00005 0.00000 0.00002 -0.00002 1.89195 A6 1.85419 0.00015 0.00000 -0.00003 0.00003 1.85421 A7 2.38182 -0.00028 0.00000 0.00035 0.00053 2.38235 A8 1.92787 0.00046 0.00000 0.00029 0.00023 1.92810 A9 1.82248 -0.00021 0.00000 0.04036 0.03949 1.86196 A10 1.97344 -0.00018 0.00000 -0.00064 -0.00077 1.97267 A11 2.51542 -0.00024 0.00000 -0.04468 -0.04407 2.47135 A12 2.37895 0.00017 0.00000 -0.00104 -0.00101 2.37794 A13 1.93235 -0.00034 0.00000 0.00013 0.00008 1.93243 A14 1.97187 0.00018 0.00000 0.00089 0.00090 1.97277 A15 1.95446 0.00008 0.00000 0.06722 0.06715 2.02161 A16 0.68910 0.00000 0.00000 0.01445 0.01438 0.70347 A17 2.12277 -0.00002 0.00000 -0.01978 -0.02052 2.10225 A18 2.36123 -0.00006 0.00000 -0.06009 -0.05988 2.30135 A19 0.58938 -0.00002 0.00000 -0.01442 -0.01452 0.57486 A20 1.85390 0.00010 0.00000 -0.00018 -0.00016 1.85374 A21 1.85646 -0.00036 0.00000 -0.00021 -0.00018 1.85628 A22 2.10477 -0.00012 0.00000 0.00060 0.00042 2.10519 A23 2.04057 0.00007 0.00000 -0.00024 -0.00015 2.04042 A24 2.13778 0.00005 0.00000 -0.00035 -0.00026 2.13752 A25 2.10422 0.00003 0.00000 0.00008 0.00030 2.10452 A26 2.04135 0.00000 0.00000 -0.00020 -0.00031 2.04104 A27 2.13760 -0.00003 0.00000 0.00012 0.00001 2.13761 A28 1.37022 0.00005 0.00000 -0.00602 -0.00651 1.36372 A29 1.92120 -0.00003 0.00000 0.04827 0.04834 1.96954 A30 1.47190 0.00001 0.00000 -0.03720 -0.03669 1.43521 A31 2.12468 0.00001 0.00000 -0.00153 -0.00160 2.12307 A32 2.13659 0.00002 0.00000 0.00119 0.00076 2.13735 A33 2.02131 -0.00003 0.00000 0.00027 0.00077 2.02208 A34 1.97363 0.00008 0.00000 -0.00108 -0.00132 1.97231 A35 1.93090 0.00003 0.00000 0.00074 0.00111 1.93202 A36 1.88370 -0.00004 0.00000 0.00005 -0.00009 1.88362 A37 1.91267 -0.00007 0.00000 0.00169 0.00121 1.91389 A38 1.91169 0.00001 0.00000 -0.00104 -0.00066 1.91103 A39 1.84664 -0.00002 0.00000 -0.00037 -0.00023 1.84641 A40 1.97399 -0.00004 0.00000 -0.00116 -0.00074 1.97325 A41 1.91248 0.00008 0.00000 -0.00012 -0.00072 1.91176 A42 1.91095 -0.00004 0.00000 -0.00042 -0.00023 1.91072 A43 1.88795 -0.00003 0.00000 0.00090 0.00098 1.88893 A44 1.92706 0.00003 0.00000 0.00073 0.00051 1.92757 A45 1.84692 0.00000 0.00000 0.00016 0.00027 1.84719 A46 1.07497 0.00011 0.00000 -0.00263 -0.00245 1.07252 A47 1.70842 0.00004 0.00000 -0.01520 -0.01543 1.69299 A48 1.92313 -0.00005 0.00000 0.01755 0.01754 1.94066 A49 1.14774 0.00010 0.00000 0.00956 0.00942 1.15716 A50 1.82956 0.00002 0.00000 -0.03606 -0.03637 1.79319 A51 1.72898 -0.00003 0.00000 0.02474 0.02525 1.75423 A52 2.12358 0.00006 0.00000 -0.00179 -0.00187 2.12171 A53 2.13808 -0.00003 0.00000 0.00009 0.00012 2.13820 A54 2.02117 -0.00003 0.00000 0.00170 0.00174 2.02291 A55 1.40814 0.00001 0.00000 -0.00811 -0.00886 1.39928 A56 1.76478 0.00001 0.00000 0.01544 0.01546 1.78024 D1 2.02519 0.00001 0.00000 -0.00033 -0.00038 2.02481 D2 -2.03629 -0.00001 0.00000 -0.00028 -0.00034 -2.03663 D3 -0.00595 0.00002 0.00000 -0.00023 -0.00030 -0.00625 D4 -2.02500 -0.00006 0.00000 0.00076 0.00069 -2.02431 D5 2.03672 0.00003 0.00000 0.00070 0.00065 2.03737 D6 0.00618 -0.00005 0.00000 0.00062 0.00052 0.00669 D7 0.01855 -0.00002 0.00000 0.00717 0.00651 0.02505 D8 -3.12891 -0.00001 0.00000 0.00208 0.00188 -3.12704 D9 -3.13534 -0.00005 0.00000 0.00577 0.00502 -3.13032 D10 0.00039 -0.00004 0.00000 0.00068 0.00039 0.00078 D11 0.15551 -0.00003 0.00000 0.02838 0.02840 0.18391 D12 -2.99195 -0.00002 0.00000 0.02329 0.02377 -2.96818 D13 -0.42796 -0.00003 0.00000 -0.02066 -0.02105 -0.44901 D14 2.72615 0.00001 0.00000 -0.01923 -0.01954 2.70661 D15 -0.00419 0.00006 0.00000 -0.00080 -0.00057 -0.00476 D16 3.12820 0.00003 0.00000 -0.00185 -0.00167 3.12653 D17 2.88912 0.00010 0.00000 -0.02063 -0.02037 2.86874 D18 1.41160 0.00004 0.00000 -0.05409 -0.05474 1.35686 D19 -0.71512 0.00002 0.00000 -0.06086 -0.06165 -0.77677 D20 -2.83176 0.00004 0.00000 -0.06172 -0.06229 -2.89405 D21 -1.48996 -0.00005 0.00000 -0.03244 -0.03271 -1.52267 D22 2.66651 -0.00008 0.00000 -0.03920 -0.03962 2.62688 D23 0.54986 -0.00005 0.00000 -0.04007 -0.04026 0.50960 D24 -0.56707 0.00007 0.00000 0.03539 0.03581 -0.53127 D25 0.13174 0.00005 0.00000 0.01274 0.01242 0.14416 D26 2.58048 0.00006 0.00000 0.04056 0.04052 2.62099 D27 -3.00389 0.00004 0.00000 0.01791 0.01713 -2.98676 D28 0.00358 0.00001 0.00000 -0.00026 -0.00005 0.00354 D29 3.14078 0.00002 0.00000 -0.00408 -0.00353 3.13724 D30 2.29328 0.00006 0.00000 0.01472 0.01494 2.30822 D31 0.22585 0.00000 0.00000 0.00285 0.00310 0.22895 D32 -1.86648 0.00003 0.00000 0.00330 0.00393 -1.86255 D33 2.08846 0.00003 0.00000 -0.03007 -0.02938 2.05908 D34 -0.30260 0.00000 0.00000 -0.00790 -0.00821 -0.31081 D35 -0.32726 -0.00010 0.00000 -0.07043 -0.07010 -0.39737 D36 1.76387 -0.00007 0.00000 -0.07510 -0.07467 1.68919 D37 -2.50445 -0.00010 0.00000 -0.08502 -0.08512 -2.58957 D38 -2.51744 -0.00003 0.00000 0.00716 0.00686 -2.51057 D39 -0.42630 0.00000 0.00000 0.00249 0.00229 -0.42401 D40 1.58856 -0.00003 0.00000 -0.00744 -0.00815 1.58041 D41 -0.83673 -0.00005 0.00000 -0.05319 -0.05271 -0.88944 D42 0.56345 -0.00002 0.00000 -0.01375 -0.01396 0.54949 D43 -0.19773 -0.00001 0.00000 -0.00283 -0.00263 -0.20036 D44 2.94733 -0.00002 0.00000 -0.00228 -0.00243 2.94490 D45 2.93178 -0.00001 0.00000 -0.00259 -0.00219 2.92959 D46 -0.20635 -0.00002 0.00000 -0.00204 -0.00199 -0.20834 D47 -1.45220 -0.00003 0.00000 0.02095 0.02128 -1.43092 D48 -1.65519 0.00000 0.00000 0.03845 0.03898 -1.61620 D49 -0.03241 0.00006 0.00000 -0.00010 0.00003 -0.03238 D50 3.13932 -0.00004 0.00000 0.00015 0.00041 3.13973 D51 1.70216 -0.00003 0.00000 0.02069 0.02081 1.72297 D52 1.49918 0.00000 0.00000 0.03819 0.03851 1.53769 D53 3.12195 0.00006 0.00000 -0.00036 -0.00044 3.12152 D54 0.01050 -0.00004 0.00000 -0.00011 -0.00006 0.01044 D55 1.83707 -0.00003 0.00000 0.05241 0.05190 1.88897 D56 -0.02392 -0.00002 0.00000 -0.00089 -0.00115 -0.02508 D57 -3.12641 0.00001 0.00000 0.00150 0.00108 -3.12533 D58 -1.30819 -0.00002 0.00000 0.05183 0.05168 -1.25650 D59 3.11401 -0.00001 0.00000 -0.00147 -0.00137 3.11264 D60 0.01152 0.00002 0.00000 0.00092 0.00087 0.01239 D61 -1.11973 0.00001 0.00000 -0.01488 -0.01427 -1.13400 D62 1.03326 0.00000 0.00000 -0.01289 -0.01281 1.02045 D63 3.04600 -0.00003 0.00000 -0.01291 -0.01254 3.03347 D64 0.42769 0.00006 0.00000 0.00665 0.00666 0.43436 D65 2.58068 0.00004 0.00000 0.00863 0.00813 2.58881 D66 -1.68976 0.00002 0.00000 0.00862 0.00840 -1.68136 D67 -2.75057 0.00003 0.00000 0.00443 0.00457 -2.74600 D68 -0.59758 0.00001 0.00000 0.00642 0.00604 -0.59154 D69 1.41516 -0.00001 0.00000 0.00640 0.00631 1.42147 D70 -0.60297 0.00001 0.00000 -0.00909 -0.00894 -0.61191 D71 1.50483 0.00001 0.00000 -0.00880 -0.00870 1.49613 D72 -2.75996 0.00002 0.00000 -0.00891 -0.00891 -2.76887 D73 -2.76598 -0.00003 0.00000 -0.01055 -0.01036 -2.77634 D74 -0.65819 -0.00003 0.00000 -0.01026 -0.01011 -0.66830 D75 1.36021 -0.00001 0.00000 -0.01037 -0.01032 1.34989 D76 1.49861 0.00002 0.00000 -0.01047 -0.01038 1.48823 D77 -2.67678 0.00002 0.00000 -0.01018 -0.01014 -2.68692 D78 -0.65838 0.00003 0.00000 -0.01030 -0.01035 -0.66873 D79 -0.70452 -0.00004 0.00000 0.03434 0.03407 -0.67045 D80 1.48330 0.00003 0.00000 0.03469 0.03403 1.51734 D81 -2.74032 0.00000 0.00000 0.03411 0.03374 -2.70658 D82 1.50740 0.00007 0.00000 -0.00646 -0.00661 1.50079 D83 1.66446 0.00006 0.00000 -0.00319 -0.00389 1.66057 D84 0.43601 -0.00007 0.00000 0.00588 0.00569 0.44170 D85 -2.73381 0.00003 0.00000 0.00563 0.00532 -2.72850 D86 -0.61426 0.00001 0.00000 -0.00619 -0.00590 -0.62016 D87 -0.45721 0.00000 0.00000 -0.00292 -0.00318 -0.46039 D88 -1.68565 -0.00013 0.00000 0.00615 0.00640 -1.67925 D89 1.42771 -0.00004 0.00000 0.00590 0.00602 1.43374 D90 -2.62768 0.00001 0.00000 -0.00728 -0.00706 -2.63474 D91 -2.47063 0.00000 0.00000 -0.00402 -0.00434 -2.47497 D92 2.58412 -0.00013 0.00000 0.00506 0.00524 2.58935 D93 -0.58571 -0.00003 0.00000 0.00480 0.00486 -0.58084 D94 -1.75363 0.00000 0.00000 0.01638 0.01677 -1.73687 D95 0.40556 -0.00001 0.00000 0.01545 0.01602 0.42158 D96 2.47080 0.00001 0.00000 0.01684 0.01725 2.48806 Item Value Threshold Converged? Maximum Force 0.000461 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.166787 0.001800 NO RMS Displacement 0.032360 0.001200 NO Predicted change in Energy= 8.482213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.816756 -0.060938 -0.314366 2 6 0 1.623658 0.593765 -0.204961 3 6 0 1.638161 -0.669053 -0.666086 4 1 0 4.338196 -0.386993 0.594499 5 1 0 0.879174 1.325273 0.031698 6 1 0 0.909522 -1.384863 -0.977669 7 1 0 4.448848 0.252518 -1.154786 8 8 0 2.955048 -1.146491 -0.765793 9 8 0 2.931722 1.044549 0.033292 10 6 0 -1.339433 0.675159 1.439884 11 6 0 -1.185149 -0.763996 1.211172 12 6 0 -1.904566 -1.385972 0.263537 13 6 0 -2.911447 -0.648332 -0.573014 14 6 0 -2.612609 0.859339 -0.685052 15 6 0 -2.020722 1.436669 0.569198 16 1 0 -0.889231 1.081117 2.343063 17 1 0 -0.471901 -1.289688 1.842234 18 1 0 -1.825422 -2.453981 0.077967 19 1 0 -2.978376 -1.090984 -1.585542 20 1 0 -1.899503 1.035960 -1.519347 21 1 0 -2.155453 2.506036 0.709266 22 1 0 -3.539075 1.399928 -0.959879 23 1 0 -3.913180 -0.794993 -0.111628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291350 0.000000 3 C 2.289059 1.344453 0.000000 4 H 1.097381 2.994952 2.993129 0.000000 5 H 3.266609 1.070219 2.245061 3.900441 0.000000 6 H 3.262631 2.240990 1.067887 3.901700 2.892159 7 H 1.097315 3.000053 2.998013 1.865801 3.911665 8 O 1.457653 2.261774 1.404309 2.083345 3.324886 9 O 1.458168 1.403924 2.258066 2.083851 2.071657 10 C 5.495954 3.389992 3.886911 5.837663 2.707000 11 C 5.276420 3.426126 3.391782 5.570436 3.165064 12 C 5.901120 4.072740 3.732169 6.330843 3.892789 13 C 6.758746 4.716507 4.550606 7.347700 4.316201 14 C 6.505463 4.271647 4.517232 7.176648 3.594909 15 C 6.090949 3.819858 4.398569 6.615302 2.951391 16 H 5.523816 3.611724 4.301835 5.704281 2.920493 17 H 4.955132 3.482781 3.336048 5.050617 3.455643 18 H 6.141234 4.611394 3.966861 6.521460 4.647552 19 H 6.989327 5.091472 4.726080 7.666838 4.830574 20 H 5.943970 3.786266 4.018730 6.738103 3.195385 21 H 6.580612 4.332928 5.134616 7.109871 3.325997 22 H 7.527222 5.279547 5.583079 8.225605 4.528766 23 H 7.767358 5.709110 5.580383 8.291580 5.242397 6 7 8 9 10 6 H 0.000000 7 H 3.903744 0.000000 8 O 2.070239 2.083262 0.000000 9 O 3.318641 2.083390 2.332325 0.000000 10 C 3.891793 6.357290 5.160037 4.511952 0.000000 11 C 3.092596 6.194593 4.603903 4.648318 1.465360 12 C 3.075661 6.712836 4.973201 5.417576 2.439556 13 C 3.912292 7.438005 5.890763 6.113597 2.876563 14 C 4.186583 7.103031 5.918503 5.593740 2.484000 15 C 4.352031 6.799240 5.763090 4.996764 1.342440 16 H 4.510415 6.435575 5.422703 4.464982 1.087757 17 H 3.141535 5.964419 4.308862 4.506172 2.185205 18 H 3.120465 6.943434 5.027361 5.905263 3.447104 19 H 3.946090 7.560039 5.990041 6.489251 3.867635 20 H 3.747589 6.406891 5.375650 5.074594 3.033299 21 H 5.232487 7.222868 6.452439 5.335938 2.133495 22 H 5.248371 8.072265 6.978220 6.556211 3.335053 23 H 4.935224 8.491700 6.908259 7.089260 3.345552 11 12 13 14 15 11 C 0.000000 12 C 1.342545 0.000000 13 C 2.485317 1.502578 0.000000 14 C 2.875505 2.538222 1.541080 0.000000 15 C 2.439926 2.841518 2.538752 1.502260 0.000000 16 H 2.184762 3.382582 3.947639 3.491232 2.133843 17 H 1.087802 2.134030 3.492298 3.948180 3.384152 18 H 2.133109 1.086896 2.205356 3.489979 3.926398 19 H 3.338292 2.158513 1.107083 2.179089 3.456737 20 H 3.347518 3.007400 2.180921 1.111648 2.130090 21 H 3.447681 3.925474 3.487951 2.205612 1.086884 22 H 3.864841 3.453926 2.176912 1.107296 2.155185 23 H 3.031983 2.127096 1.112590 2.181082 3.004203 16 17 18 19 20 16 H 0.000000 17 H 2.458803 0.000000 18 H 4.301632 2.510027 0.000000 19 H 4.951412 4.251064 2.440148 0.000000 20 H 3.992606 4.329771 3.838826 2.385841 0.000000 21 H 2.510578 4.304124 5.010910 4.345330 2.682042 22 H 4.246497 4.949084 4.343540 2.628779 1.770219 23 H 4.323143 3.988070 2.673373 1.770280 3.064140 21 22 23 21 H 0.000000 22 H 2.433913 0.000000 23 H 3.828872 2.382679 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.700301 0.049785 -0.005025 2 6 0 1.488251 0.591235 -0.257913 3 6 0 1.578468 -0.748688 -0.321338 4 1 0 4.150195 0.032548 0.995746 5 1 0 0.705602 1.319677 -0.304837 6 1 0 0.900153 -1.561766 -0.459811 7 1 0 4.393581 0.135870 -0.851225 8 8 0 2.912074 -1.164266 -0.176865 9 8 0 2.757458 1.160363 -0.067623 10 6 0 -1.607162 0.995094 1.063964 11 6 0 -1.392846 -0.437634 1.284504 12 6 0 -2.009608 -1.347176 0.513293 13 6 0 -2.960875 -0.941429 -0.576754 14 6 0 -2.696415 0.480663 -1.108396 15 6 0 -2.231915 1.430778 -0.041481 16 1 0 -1.248514 1.671201 1.836923 17 1 0 -0.722232 -0.716796 2.094232 18 1 0 -1.884396 -2.416924 0.659249 19 1 0 -2.927339 -1.664428 -1.414478 20 1 0 -1.919100 0.442194 -1.902162 21 1 0 -2.408585 2.485549 -0.235292 22 1 0 -3.610608 0.867271 -1.599201 23 1 0 -3.994202 -0.998931 -0.168360 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2074872 0.5052377 0.4695114 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 344.4952411522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.009261 -0.000632 -0.002357 Ang= -1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590222381565E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9984 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 0.000008879 0.000151656 -0.000044183 2 6 0.000808509 0.000254807 0.000315017 3 6 -0.000509284 -0.000256893 -0.000724564 4 1 0.000024327 0.000024999 0.000004150 5 1 0.000000969 -0.000132171 -0.000061723 6 1 -0.000248719 -0.000541405 0.000281619 7 1 0.000018482 0.000032255 0.000004140 8 8 -0.000198775 -0.000044607 -0.000064161 9 8 0.000118814 0.000489987 0.000288323 10 6 -0.000118265 -0.000033402 0.000310639 11 6 -0.000192012 -0.000048833 0.000001075 12 6 -0.000281646 0.000348288 -0.000070474 13 6 0.000305836 0.000148955 0.000344660 14 6 -0.000195648 -0.000324804 -0.000119663 15 6 0.000248135 -0.000366236 -0.000380256 16 1 0.000018261 0.000008242 0.000026761 17 1 0.000035582 -0.000020052 0.000001424 18 1 -0.000026610 0.000060293 -0.000091023 19 1 0.000253264 0.000161013 0.000126006 20 1 0.000007223 0.000220503 -0.000067921 21 1 -0.000026134 -0.000028862 -0.000085455 22 1 -0.000065740 -0.000037532 0.000055796 23 1 0.000014554 -0.000066200 -0.000050186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808509 RMS 0.000235389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529160 RMS 0.000112358 Search for a saddle point. Step number 75 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 69 72 73 74 75 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00037 0.00002 0.00040 0.00240 0.00371 Eigenvalues --- 0.00542 0.00610 0.00866 0.00953 0.01042 Eigenvalues --- 0.01456 0.01492 0.01617 0.01650 0.01741 Eigenvalues --- 0.02155 0.02263 0.02424 0.02628 0.02948 Eigenvalues --- 0.03125 0.03378 0.03741 0.04069 0.04568 Eigenvalues --- 0.04767 0.05575 0.05650 0.05680 0.05834 Eigenvalues --- 0.06606 0.07270 0.08526 0.08713 0.08903 Eigenvalues --- 0.09985 0.10198 0.11240 0.13641 0.18230 Eigenvalues --- 0.20616 0.21481 0.22889 0.22955 0.23581 Eigenvalues --- 0.23945 0.25096 0.25402 0.26227 0.26485 Eigenvalues --- 0.26645 0.27615 0.28493 0.29287 0.30169 Eigenvalues --- 0.31745 0.32370 0.32825 0.39203 0.42105 Eigenvalues --- 0.58136 0.58955 0.67693 Eigenvectors required to have negative eigenvalues: R12 R14 R8 R11 D17 1 0.50162 0.48870 0.24544 0.18753 0.17385 D23 D26 D21 R13 D24 1 -0.16994 0.16651 -0.15796 0.14813 0.14718 RFO step: Lambda0=1.666387288D-05 Lambda=-6.16087611D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.04181781 RMS(Int)= 0.00188943 Iteration 2 RMS(Cart)= 0.00217205 RMS(Int)= 0.00054463 Iteration 3 RMS(Cart)= 0.00000420 RMS(Int)= 0.00054462 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07375 0.00001 0.00000 0.00001 0.00001 2.07376 R2 2.07363 0.00002 0.00000 -0.00002 -0.00002 2.07360 R3 2.75456 0.00039 0.00000 0.00041 0.00042 2.75499 R4 2.75554 0.00003 0.00000 0.00023 0.00025 2.75579 R5 2.54065 0.00053 0.00000 -0.00022 0.00041 2.54106 R6 2.02242 -0.00006 0.00000 -0.00128 0.00078 2.02320 R7 2.65303 0.00012 0.00000 -0.00017 -0.00018 2.65286 R8 7.21849 0.00007 0.00000 -0.03044 -0.03242 7.18607 R9 2.01801 0.00027 0.00000 0.00046 0.00113 2.01914 R10 2.65376 -0.00009 0.00000 -0.00005 -0.00007 2.65369 R11 5.57732 0.00002 0.00000 0.01961 0.02115 5.59847 R12 6.03840 0.00008 0.00000 0.12039 0.12030 6.15871 R13 5.81216 0.00011 0.00000 -0.03706 -0.03689 5.77527 R14 7.45703 -0.00028 0.00000 -0.20580 -0.20571 7.25132 R15 2.76913 -0.00010 0.00000 -0.00036 -0.00042 2.76871 R16 2.53684 0.00007 0.00000 0.00000 -0.00010 2.53675 R17 2.05556 0.00003 0.00000 -0.00008 -0.00008 2.05548 R18 2.53704 -0.00010 0.00000 -0.00032 -0.00030 2.53674 R19 2.05565 0.00003 0.00000 -0.00002 -0.00002 2.05563 R20 2.83946 -0.00033 0.00000 -0.00067 -0.00039 2.83907 R21 2.05394 -0.00005 0.00000 0.00010 0.00010 2.05403 R22 2.91222 -0.00039 0.00000 0.00015 -0.00062 2.91160 R23 2.09208 -0.00016 0.00000 0.00010 -0.00019 2.09189 R24 2.10249 -0.00003 0.00000 -0.00003 -0.00003 2.10246 R25 2.83886 -0.00013 0.00000 0.00005 0.00005 2.83891 R26 2.10071 0.00009 0.00000 0.00056 0.00047 2.10118 R27 2.09249 0.00002 0.00000 0.00005 0.00005 2.09254 R28 2.05391 -0.00004 0.00000 0.00007 0.00007 2.05398 A1 2.03251 -0.00002 0.00000 -0.00003 -0.00003 2.03248 A2 1.89243 -0.00003 0.00000 0.00008 -0.00002 1.89241 A3 1.89251 -0.00006 0.00000 -0.00017 -0.00014 1.89238 A4 1.89239 0.00001 0.00000 -0.00020 -0.00014 1.89225 A5 1.89195 -0.00006 0.00000 0.00010 0.00003 1.89198 A6 1.85421 0.00019 0.00000 0.00026 0.00034 1.85455 A7 2.38235 -0.00033 0.00000 -0.00191 -0.00184 2.38051 A8 1.92810 0.00041 0.00000 0.00115 0.00102 1.92912 A9 1.86196 -0.00026 0.00000 -0.04619 -0.04750 1.81446 A10 1.97267 -0.00008 0.00000 0.00075 0.00080 1.97347 A11 2.47135 -0.00014 0.00000 0.05181 0.05262 2.52397 A12 2.37794 0.00015 0.00000 0.00025 0.00035 2.37830 A13 1.93243 -0.00037 0.00000 -0.00065 -0.00071 1.93172 A14 1.97277 0.00021 0.00000 0.00041 0.00037 1.97314 A15 2.02161 0.00013 0.00000 -0.08988 -0.08980 1.93181 A16 0.70347 -0.00003 0.00000 -0.01067 -0.01079 0.69268 A17 2.10225 -0.00007 0.00000 0.02633 0.02506 2.12731 A18 2.30135 -0.00011 0.00000 0.07441 0.07482 2.37617 A19 0.57486 -0.00003 0.00000 0.02160 0.02144 0.59630 A20 1.85374 0.00010 0.00000 0.00009 0.00013 1.85386 A21 1.85628 -0.00033 0.00000 -0.00085 -0.00077 1.85550 A22 2.10519 -0.00017 0.00000 -0.00032 -0.00057 2.10462 A23 2.04042 0.00008 0.00000 0.00019 0.00031 2.04073 A24 2.13752 0.00009 0.00000 0.00013 0.00025 2.13777 A25 2.10452 -0.00003 0.00000 -0.00037 -0.00012 2.10440 A26 2.04104 0.00003 0.00000 0.00037 0.00024 2.04129 A27 2.13761 0.00001 0.00000 0.00001 -0.00012 2.13749 A28 1.36372 0.00006 0.00000 0.01842 0.01778 1.38149 A29 1.96954 -0.00003 0.00000 -0.06776 -0.06764 1.90189 A30 1.43521 -0.00002 0.00000 0.04418 0.04494 1.48015 A31 2.12307 0.00005 0.00000 0.00056 0.00058 2.12365 A32 2.13735 -0.00001 0.00000 0.00074 -0.00013 2.13722 A33 2.02208 -0.00004 0.00000 -0.00129 -0.00044 2.02165 A34 1.97231 0.00012 0.00000 0.00025 -0.00017 1.97214 A35 1.93202 0.00004 0.00000 -0.00058 -0.00009 1.93193 A36 1.88362 -0.00006 0.00000 0.00024 0.00006 1.88368 A37 1.91389 -0.00013 0.00000 0.00020 -0.00039 1.91349 A38 1.91103 0.00003 0.00000 0.00016 0.00075 1.91178 A39 1.84641 0.00000 0.00000 -0.00030 -0.00014 1.84627 A40 1.97325 -0.00011 0.00000 -0.00081 -0.00016 1.97309 A41 1.91176 0.00015 0.00000 0.00096 0.00003 1.91179 A42 1.91072 -0.00002 0.00000 -0.00022 0.00006 1.91079 A43 1.88893 -0.00005 0.00000 -0.00007 0.00003 1.88896 A44 1.92757 0.00004 0.00000 0.00026 -0.00011 1.92746 A45 1.84719 -0.00001 0.00000 -0.00006 0.00017 1.84736 A46 1.07252 0.00012 0.00000 0.01376 0.01406 1.08658 A47 1.69299 0.00010 0.00000 0.00700 0.00657 1.69956 A48 1.94066 -0.00007 0.00000 -0.02057 -0.02061 1.92005 A49 1.15716 0.00010 0.00000 -0.00192 -0.00225 1.15491 A50 1.79319 0.00008 0.00000 0.03362 0.03312 1.82631 A51 1.75423 -0.00005 0.00000 -0.03048 -0.02965 1.72458 A52 2.12171 0.00013 0.00000 0.00082 0.00068 2.12239 A53 2.13820 -0.00004 0.00000 -0.00042 -0.00019 2.13801 A54 2.02291 -0.00009 0.00000 -0.00038 -0.00049 2.02242 A55 1.39928 0.00004 0.00000 0.01111 0.00985 1.40913 A56 1.78024 0.00001 0.00000 -0.01131 -0.01142 1.76882 D1 2.02481 0.00003 0.00000 -0.00042 -0.00050 2.02431 D2 -2.03663 -0.00001 0.00000 -0.00054 -0.00065 -2.03727 D3 -0.00625 0.00002 0.00000 -0.00040 -0.00051 -0.00676 D4 -2.02431 -0.00007 0.00000 -0.00044 -0.00056 -2.02487 D5 2.03737 0.00003 0.00000 -0.00035 -0.00045 2.03692 D6 0.00669 -0.00005 0.00000 -0.00029 -0.00047 0.00622 D7 0.02505 -0.00004 0.00000 -0.00160 -0.00228 0.02277 D8 -3.12704 -0.00001 0.00000 -0.00024 -0.00024 -3.12728 D9 -3.13032 -0.00007 0.00000 -0.00257 -0.00378 -3.13410 D10 0.00078 -0.00004 0.00000 -0.00122 -0.00174 -0.00097 D11 0.18391 -0.00007 0.00000 -0.03606 -0.03592 0.14798 D12 -2.96818 -0.00004 0.00000 -0.03471 -0.03389 -3.00207 D13 -0.44901 -0.00005 0.00000 0.01451 0.01444 -0.43456 D14 2.70661 -0.00002 0.00000 0.01550 0.01597 2.72258 D15 -0.00476 0.00006 0.00000 0.00092 0.00135 -0.00340 D16 3.12653 0.00003 0.00000 0.00017 0.00020 3.12673 D17 2.86874 0.00008 0.00000 0.03192 0.03258 2.90132 D18 1.35686 0.00007 0.00000 0.06807 0.06704 1.42390 D19 -0.77677 0.00000 0.00000 0.07382 0.07250 -0.70426 D20 -2.89405 0.00008 0.00000 0.07836 0.07739 -2.81666 D21 -1.52267 -0.00001 0.00000 0.03397 0.03340 -1.48927 D22 2.62688 -0.00008 0.00000 0.03972 0.03887 2.66575 D23 0.50960 -0.00001 0.00000 0.04426 0.04376 0.55336 D24 -0.53127 0.00010 0.00000 -0.04462 -0.04405 -0.57532 D25 0.14416 0.00004 0.00000 -0.01021 -0.01047 0.13369 D26 2.62099 0.00008 0.00000 -0.04599 -0.04612 2.57488 D27 -2.98676 0.00001 0.00000 -0.01158 -0.01254 -2.99930 D28 0.00354 0.00001 0.00000 0.00099 0.00138 0.00491 D29 3.13724 0.00003 0.00000 0.00201 0.00291 3.14015 D30 2.30822 0.00013 0.00000 -0.02080 -0.02023 2.28799 D31 0.22895 0.00001 0.00000 -0.00900 -0.00869 0.22026 D32 -1.86255 0.00010 0.00000 -0.00895 -0.00807 -1.87062 D33 2.05908 0.00003 0.00000 0.05184 0.05254 2.11162 D34 -0.31081 0.00002 0.00000 0.01570 0.01523 -0.29559 D35 -0.39737 -0.00016 0.00000 0.08455 0.08534 -0.31203 D36 1.68919 -0.00008 0.00000 0.09206 0.09262 1.78181 D37 -2.58957 -0.00013 0.00000 0.10535 0.10505 -2.48452 D38 -2.51057 -0.00006 0.00000 -0.01011 -0.01030 -2.52088 D39 -0.42401 0.00002 0.00000 -0.00260 -0.00303 -0.42704 D40 1.58041 -0.00003 0.00000 0.01069 0.00941 1.58981 D41 -0.88944 -0.00006 0.00000 0.06388 0.06418 -0.82526 D42 0.54949 -0.00005 0.00000 0.01965 0.01929 0.56878 D43 -0.20036 -0.00002 0.00000 -0.00085 -0.00050 -0.20087 D44 2.94490 -0.00001 0.00000 -0.00114 -0.00132 2.94358 D45 2.92959 -0.00003 0.00000 -0.00139 -0.00071 2.92888 D46 -0.20834 -0.00003 0.00000 -0.00168 -0.00153 -0.20986 D47 -1.43092 -0.00008 0.00000 -0.01801 -0.01744 -1.44836 D48 -1.61620 -0.00005 0.00000 -0.03975 -0.03874 -1.65494 D49 -0.03238 0.00006 0.00000 0.00077 0.00092 -0.03146 D50 3.13973 -0.00007 0.00000 0.00016 0.00062 3.14035 D51 1.72297 -0.00006 0.00000 -0.01744 -0.01722 1.70575 D52 1.53769 -0.00003 0.00000 -0.03918 -0.03852 1.49917 D53 3.12152 0.00008 0.00000 0.00134 0.00114 3.12265 D54 0.01044 -0.00005 0.00000 0.00073 0.00084 0.01128 D55 1.88897 -0.00001 0.00000 -0.06833 -0.06897 1.81999 D56 -0.02508 -0.00001 0.00000 0.00059 0.00014 -0.02494 D57 -3.12533 0.00001 0.00000 0.00037 -0.00025 -3.12558 D58 -1.25650 -0.00001 0.00000 -0.06803 -0.06811 -1.32461 D59 3.11264 -0.00001 0.00000 0.00090 0.00101 3.11365 D60 0.01239 0.00001 0.00000 0.00067 0.00062 0.01301 D61 -1.13400 0.00000 0.00000 0.01828 0.01916 -1.11484 D62 1.02045 -0.00005 0.00000 0.01830 0.01846 1.03891 D63 3.03347 -0.00007 0.00000 0.01776 0.01828 3.05174 D64 0.43436 0.00007 0.00000 -0.00019 -0.00011 0.43425 D65 2.58881 0.00002 0.00000 -0.00018 -0.00081 2.58800 D66 -1.68136 0.00001 0.00000 -0.00071 -0.00099 -1.68235 D67 -2.74600 0.00006 0.00000 0.00007 0.00026 -2.74573 D68 -0.59154 0.00001 0.00000 0.00008 -0.00044 -0.59198 D69 1.42147 -0.00001 0.00000 -0.00045 -0.00062 1.42085 D70 -0.61191 0.00001 0.00000 0.00052 0.00070 -0.61121 D71 1.49613 -0.00002 0.00000 0.00057 0.00065 1.49679 D72 -2.76887 0.00004 0.00000 0.00091 0.00091 -2.76796 D73 -2.77634 -0.00003 0.00000 0.00094 0.00123 -2.77511 D74 -0.66830 -0.00006 0.00000 0.00099 0.00118 -0.66712 D75 1.34989 0.00000 0.00000 0.00133 0.00144 1.35132 D76 1.48823 0.00003 0.00000 0.00109 0.00120 1.48942 D77 -2.68692 0.00000 0.00000 0.00114 0.00115 -2.68577 D78 -0.66873 0.00006 0.00000 0.00149 0.00140 -0.66733 D79 -0.67045 -0.00002 0.00000 -0.04684 -0.04733 -0.71778 D80 1.51734 0.00007 0.00000 -0.04679 -0.04789 1.46945 D81 -2.70658 0.00003 0.00000 -0.04666 -0.04728 -2.75386 D82 1.50079 0.00011 0.00000 0.02000 0.01985 1.52064 D83 1.66057 0.00010 0.00000 0.01629 0.01522 1.67579 D84 0.44170 -0.00007 0.00000 -0.00068 -0.00090 0.44080 D85 -2.72850 0.00005 0.00000 -0.00012 -0.00061 -2.72911 D86 -0.62016 0.00003 0.00000 0.01935 0.01989 -0.60027 D87 -0.46039 0.00001 0.00000 0.01565 0.01527 -0.44512 D88 -1.67925 -0.00015 0.00000 -0.00132 -0.00085 -1.68010 D89 1.43374 -0.00003 0.00000 -0.00076 -0.00057 1.43317 D90 -2.63474 0.00004 0.00000 0.01932 0.01973 -2.61501 D91 -2.47497 0.00002 0.00000 0.01562 0.01511 -2.45986 D92 2.58935 -0.00014 0.00000 -0.00135 -0.00101 2.58834 D93 -0.58084 -0.00002 0.00000 -0.00079 -0.00073 -0.58157 D94 -1.73687 0.00005 0.00000 -0.02557 -0.02488 -1.76174 D95 0.42158 -0.00002 0.00000 -0.02600 -0.02503 0.39655 D96 2.48806 0.00000 0.00000 -0.02576 -0.02506 2.46300 Item Value Threshold Converged? Maximum Force 0.000529 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.203442 0.001800 NO RMS Displacement 0.042688 0.001200 NO Predicted change in Energy=-2.355889D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.807079 -0.082263 -0.339820 2 6 0 1.638678 0.632955 -0.155709 3 6 0 1.604677 -0.601965 -0.686706 4 1 0 4.332053 -0.475788 0.539841 5 1 0 0.920529 1.372078 0.134489 6 1 0 0.847947 -1.277206 -1.022963 7 1 0 4.435595 0.258752 -1.172136 8 8 0 2.903960 -1.113126 -0.836913 9 8 0 2.963756 1.028832 0.085522 10 6 0 -1.351609 0.677547 1.446194 11 6 0 -1.202014 -0.765682 1.242872 12 6 0 -1.908036 -1.398102 0.292304 13 6 0 -2.895091 -0.668550 -0.574068 14 6 0 -2.585360 0.835102 -0.704512 15 6 0 -2.012105 1.428634 0.550860 16 1 0 -0.915973 1.095245 2.351108 17 1 0 -0.502913 -1.285588 1.894215 18 1 0 -1.831890 -2.469356 0.124767 19 1 0 -2.945567 -1.126622 -1.580563 20 1 0 -1.856489 0.994460 -1.528930 21 1 0 -2.142542 2.500982 0.671090 22 1 0 -3.503645 1.376663 -1.003897 23 1 0 -3.906024 -0.802974 -0.129355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290720 0.000000 3 C 2.289322 1.344671 0.000000 4 H 1.097389 2.994557 2.993145 0.000000 5 H 3.266841 1.070633 2.244831 3.900950 0.000000 6 H 3.263593 2.241897 1.068485 3.901746 2.892002 7 H 1.097303 2.999317 2.998429 1.865780 3.911835 8 O 1.457877 2.261366 1.404273 2.083531 3.324734 9 O 1.458302 1.403832 2.258967 2.083873 2.072436 10 C 5.511735 3.392623 3.863423 5.869895 2.713956 11 C 5.297451 3.461465 3.409924 5.586071 3.209941 12 C 5.898606 4.111580 3.732485 6.312737 3.962270 13 C 6.731841 4.735398 4.501670 7.315023 4.384652 14 C 6.468217 4.264333 4.429660 7.149647 3.644657 15 C 6.077748 3.802704 4.328511 6.623842 2.962584 16 H 5.561910 3.608890 4.296802 5.769802 2.891847 17 H 5.001493 3.531205 3.401533 5.085961 3.490847 18 H 6.141012 4.663459 3.994450 6.491594 4.725730 19 H 6.944664 5.112888 4.666794 7.608117 4.912393 20 H 5.886368 3.772614 3.903535 6.688759 3.259048 21 H 6.564533 4.297761 5.051093 7.127326 3.308289 22 H 7.484394 5.264599 5.487306 8.198345 4.568289 23 H 7.749560 5.727679 5.542460 8.271686 5.300574 6 7 8 9 10 6 H 0.000000 7 H 3.905463 0.000000 8 O 2.070924 2.083346 0.000000 9 O 3.320121 2.083516 2.332905 0.000000 10 C 3.841334 6.365750 5.150626 4.538414 0.000000 11 C 3.098065 6.218068 4.615760 4.681172 1.465137 12 C 3.056139 6.717991 4.950924 5.446753 2.439137 13 C 3.818678 7.413267 5.822003 6.135328 2.876764 14 C 4.043619 7.060075 5.826298 5.608420 2.484452 15 C 4.240093 6.775705 5.705624 5.013538 1.342389 16 H 4.486011 6.461599 5.443553 4.493283 1.087713 17 H 3.214782 6.014679 4.369849 4.543754 2.185156 18 H 3.149609 6.957435 5.019209 5.936083 3.446714 19 H 3.837231 7.521146 5.896623 6.507067 3.867426 20 H 3.567975 6.344990 5.251921 5.083542 3.034255 21 H 5.107598 7.190061 6.387725 5.346438 2.133372 22 H 5.097032 8.019324 6.876360 6.567731 3.335111 23 H 4.860419 8.473327 6.853664 7.113056 3.346541 11 12 13 14 15 11 C 0.000000 12 C 1.342386 0.000000 13 C 2.485400 1.502373 0.000000 14 C 2.875493 2.537639 1.540753 0.000000 15 C 2.439293 2.840443 2.538368 1.502286 0.000000 16 H 2.184732 3.382253 3.947725 3.491610 2.133903 17 H 1.087793 2.133811 3.492231 3.948076 3.383677 18 H 2.132935 1.086947 2.204920 3.489250 3.925349 19 H 3.337969 2.158195 1.106982 2.178434 3.455959 20 H 3.348032 3.007308 2.180838 1.111896 2.130318 21 H 3.447118 3.924452 3.487504 2.205340 1.086922 22 H 3.864598 3.453321 2.176692 1.107324 2.155148 23 H 3.032502 2.126953 1.112576 2.181342 3.004946 16 17 18 19 20 16 H 0.000000 17 H 2.459215 0.000000 18 H 4.301381 2.509668 0.000000 19 H 4.951159 4.250402 2.439542 0.000000 20 H 3.993673 4.329979 3.838404 2.384899 0.000000 21 H 2.510583 4.303782 5.009914 4.344456 2.681702 22 H 4.246328 4.948841 4.342869 2.628769 1.770554 23 H 4.323926 3.988599 2.672721 1.770093 3.064339 21 22 23 21 H 0.000000 22 H 2.433573 0.000000 23 H 3.829714 2.382761 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.695822 -0.004998 -0.003697 2 6 0 1.505269 0.624285 -0.233657 3 6 0 1.544600 -0.716257 -0.331343 4 1 0 4.147959 -0.065229 0.994405 5 1 0 0.748831 1.381536 -0.258677 6 1 0 0.835206 -1.500267 -0.485446 7 1 0 4.389140 0.077433 -0.850213 8 8 0 2.862443 -1.184299 -0.204025 9 8 0 2.794915 1.141362 -0.033183 10 6 0 -1.616745 1.040568 1.027148 11 6 0 -1.419618 -0.381289 1.320561 12 6 0 -2.024392 -1.321945 0.577988 13 6 0 -2.944817 -0.962621 -0.553748 14 6 0 -2.655925 0.430339 -1.145461 15 6 0 -2.209848 1.426795 -0.113495 16 1 0 -1.272668 1.750366 1.776092 17 1 0 -0.771021 -0.626544 2.158693 18 1 0 -1.911329 -2.384442 0.777415 19 1 0 -2.895431 -1.724715 -1.355111 20 1 0 -1.859614 0.348669 -1.917168 21 1 0 -2.372759 2.472300 -0.362048 22 1 0 -3.554749 0.799668 -1.676382 23 1 0 -3.988507 -0.994550 -0.169670 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1907247 0.5071512 0.4724749 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 344.6110563965 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 0.013146 0.001739 0.002811 Ang= 1.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590466895931E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9984 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 0.000000801 0.000123227 -0.000046795 2 6 0.000281432 0.000125593 0.000429091 3 6 -0.000449631 -0.000017484 -0.000629899 4 1 0.000013371 0.000023645 -0.000003618 5 1 0.000259711 -0.000256803 -0.000161879 6 1 -0.000095233 -0.000344605 0.000319508 7 1 0.000008619 0.000020580 0.000001085 8 8 -0.000150590 0.000014958 -0.000006510 9 8 0.000086492 0.000264825 0.000135217 10 6 -0.000111836 0.000046864 0.000297522 11 6 -0.000019389 -0.000090796 0.000105403 12 6 -0.000281081 0.000076886 -0.000179269 13 6 0.000245134 0.000086153 0.000291925 14 6 -0.000095027 -0.000164430 -0.000123858 15 6 0.000183211 -0.000163821 -0.000408961 16 1 0.000018797 0.000011069 0.000028741 17 1 0.000027864 -0.000030581 0.000016153 18 1 0.000001615 0.000032945 -0.000074400 19 1 0.000217876 0.000091458 0.000062825 20 1 -0.000066880 0.000226425 0.000019038 21 1 -0.000035413 -0.000026357 -0.000075471 22 1 -0.000046194 -0.000023277 0.000045647 23 1 0.000006349 -0.000026473 -0.000041494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629899 RMS 0.000179281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258588 RMS 0.000073542 Search for a saddle point. Step number 76 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 68 69 72 73 74 75 76 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00003 0.00008 0.00040 0.00235 0.00380 Eigenvalues --- 0.00543 0.00612 0.00866 0.00941 0.01040 Eigenvalues --- 0.01456 0.01498 0.01600 0.01652 0.01733 Eigenvalues --- 0.02152 0.02261 0.02418 0.02625 0.02945 Eigenvalues --- 0.03138 0.03384 0.03733 0.04067 0.04557 Eigenvalues --- 0.04744 0.05577 0.05656 0.05686 0.05860 Eigenvalues --- 0.06641 0.07269 0.08520 0.08750 0.08905 Eigenvalues --- 0.09988 0.10202 0.11244 0.13589 0.18299 Eigenvalues --- 0.20602 0.21490 0.22806 0.22999 0.23581 Eigenvalues --- 0.23944 0.25094 0.25385 0.26230 0.26489 Eigenvalues --- 0.26638 0.27617 0.28487 0.29275 0.30240 Eigenvalues --- 0.31778 0.32378 0.32818 0.39233 0.42102 Eigenvalues --- 0.58168 0.58928 0.67698 Eigenvectors required to have negative eigenvalues: R14 R8 D37 D36 A15 1 -0.61944 -0.20634 0.20611 0.18545 -0.17513 A29 R12 R13 D35 D55 1 -0.17456 -0.17186 -0.16414 0.16051 -0.15453 RFO step: Lambda0=2.155393420D-05 Lambda=-2.77913593D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.02953402 RMS(Int)= 0.00032608 Iteration 2 RMS(Cart)= 0.00035999 RMS(Int)= 0.00013804 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07376 0.00000 0.00000 -0.00002 -0.00002 2.07374 R2 2.07360 0.00001 0.00000 0.00001 0.00001 2.07361 R3 2.75499 0.00022 0.00000 0.00045 0.00047 2.75546 R4 2.75579 -0.00004 0.00000 0.00027 0.00029 2.75608 R5 2.54106 0.00026 0.00000 0.00102 0.00096 2.54203 R6 2.02320 -0.00026 0.00000 0.00106 0.00102 2.02423 R7 2.65286 0.00006 0.00000 -0.00068 -0.00068 2.65218 R8 7.18607 -0.00004 0.00000 0.08559 0.08558 7.27165 R9 2.01914 0.00005 0.00000 0.00056 0.00049 2.01964 R10 2.65369 -0.00008 0.00000 0.00015 0.00013 2.65382 R11 5.59847 0.00010 0.00000 0.06864 0.06880 5.66728 R12 6.15871 0.00005 0.00000 0.16949 0.16950 6.32820 R13 5.77527 0.00005 0.00000 0.05661 0.05686 5.83213 R14 7.25132 -0.00023 0.00000 0.19108 0.19074 7.44205 R15 2.76871 0.00004 0.00000 -0.00009 -0.00009 2.76862 R16 2.53675 0.00015 0.00000 -0.00024 -0.00025 2.53650 R17 2.05548 0.00004 0.00000 -0.00001 -0.00001 2.05546 R18 2.53674 0.00007 0.00000 0.00001 0.00000 2.53674 R19 2.05563 0.00004 0.00000 0.00007 0.00007 2.05570 R20 2.83907 -0.00019 0.00000 -0.00117 -0.00089 2.83818 R21 2.05403 -0.00002 0.00000 0.00010 0.00010 2.05413 R22 2.91160 -0.00016 0.00000 -0.00115 -0.00112 2.91048 R23 2.09189 -0.00008 0.00000 -0.00022 -0.00021 2.09168 R24 2.10246 -0.00002 0.00000 0.00004 0.00004 2.10251 R25 2.83891 -0.00012 0.00000 -0.00041 -0.00045 2.83846 R26 2.10118 -0.00002 0.00000 -0.00011 -0.00019 2.10099 R27 2.09254 0.00001 0.00000 0.00028 0.00028 2.09281 R28 2.05398 -0.00003 0.00000 0.00026 0.00026 2.05425 A1 2.03248 -0.00001 0.00000 -0.00001 -0.00001 2.03247 A2 1.89241 -0.00001 0.00000 0.00009 0.00008 1.89249 A3 1.89238 -0.00004 0.00000 -0.00028 -0.00029 1.89209 A4 1.89225 0.00001 0.00000 -0.00020 -0.00019 1.89206 A5 1.89198 -0.00003 0.00000 0.00007 0.00008 1.89205 A6 1.85455 0.00009 0.00000 0.00036 0.00037 1.85492 A7 2.38051 -0.00018 0.00000 -0.00379 -0.00396 2.37655 A8 1.92912 0.00025 0.00000 0.00176 0.00175 1.93087 A9 1.81446 -0.00016 0.00000 0.00408 0.00407 1.81853 A10 1.97347 -0.00007 0.00000 0.00200 0.00217 1.97565 A11 2.52397 -0.00009 0.00000 -0.00271 -0.00286 2.52111 A12 2.37830 0.00013 0.00000 0.00237 0.00217 2.38047 A13 1.93172 -0.00024 0.00000 -0.00162 -0.00157 1.93015 A14 1.97314 0.00011 0.00000 -0.00076 -0.00062 1.97252 A15 1.93181 0.00009 0.00000 0.02665 0.02650 1.95831 A16 0.69268 -0.00004 0.00000 -0.01701 -0.01693 0.67575 A17 2.12731 -0.00003 0.00000 0.00693 0.00661 2.13392 A18 2.37617 -0.00008 0.00000 -0.01916 -0.01887 2.35730 A19 0.59630 -0.00001 0.00000 -0.01984 -0.01974 0.57656 A20 1.85386 0.00009 0.00000 0.00053 0.00049 1.85435 A21 1.85550 -0.00019 0.00000 -0.00102 -0.00103 1.85447 A22 2.10462 -0.00010 0.00000 -0.00082 -0.00094 2.10368 A23 2.04073 0.00005 0.00000 0.00045 0.00051 2.04124 A24 2.13777 0.00006 0.00000 0.00038 0.00044 2.13821 A25 2.10440 -0.00005 0.00000 -0.00024 -0.00036 2.10404 A26 2.04129 0.00004 0.00000 0.00004 0.00010 2.04138 A27 2.13749 0.00001 0.00000 0.00020 0.00026 2.13775 A28 1.38149 0.00002 0.00000 -0.03258 -0.03249 1.34900 A29 1.90189 -0.00004 0.00000 0.04728 0.04731 1.94920 A30 1.48015 0.00001 0.00000 -0.01082 -0.01074 1.46941 A31 2.12365 0.00002 0.00000 0.00124 0.00146 2.12512 A32 2.13722 -0.00002 0.00000 0.00085 0.00051 2.13773 A33 2.02165 0.00000 0.00000 -0.00209 -0.00197 2.01967 A34 1.97214 0.00011 0.00000 0.00190 0.00170 1.97384 A35 1.93193 0.00001 0.00000 -0.00033 -0.00011 1.93183 A36 1.88368 -0.00004 0.00000 -0.00019 -0.00017 1.88350 A37 1.91349 -0.00009 0.00000 -0.00162 -0.00168 1.91181 A38 1.91178 0.00001 0.00000 0.00039 0.00049 1.91227 A39 1.84627 0.00000 0.00000 -0.00025 -0.00032 1.84595 A40 1.97309 -0.00006 0.00000 0.00058 0.00050 1.97360 A41 1.91179 0.00009 0.00000 0.00107 0.00127 1.91306 A42 1.91079 0.00001 0.00000 -0.00080 -0.00083 1.90995 A43 1.88896 -0.00004 0.00000 -0.00003 -0.00021 1.88876 A44 1.92746 0.00002 0.00000 -0.00069 -0.00054 1.92692 A45 1.84736 -0.00001 0.00000 -0.00014 -0.00021 1.84716 A46 1.08658 0.00009 0.00000 -0.02787 -0.02790 1.05868 A47 1.69956 0.00006 0.00000 0.02865 0.02856 1.72812 A48 1.92005 -0.00004 0.00000 -0.00054 -0.00048 1.91957 A49 1.15491 0.00006 0.00000 -0.03034 -0.03033 1.12458 A50 1.82631 0.00004 0.00000 0.02680 0.02671 1.85303 A51 1.72458 0.00000 0.00000 0.00491 0.00492 1.72950 A52 2.12239 0.00010 0.00000 0.00254 0.00280 2.12519 A53 2.13801 -0.00002 0.00000 -0.00155 -0.00160 2.13641 A54 2.02242 -0.00007 0.00000 -0.00098 -0.00118 2.02124 A55 1.40913 0.00003 0.00000 -0.01431 -0.01462 1.39451 A56 1.76882 0.00003 0.00000 -0.02126 -0.02131 1.74751 D1 2.02431 0.00002 0.00000 0.00163 0.00164 2.02595 D2 -2.03727 0.00001 0.00000 0.00155 0.00155 -2.03572 D3 -0.00676 0.00003 0.00000 0.00173 0.00174 -0.00502 D4 -2.02487 -0.00005 0.00000 -0.00269 -0.00269 -2.02756 D5 2.03692 0.00001 0.00000 -0.00254 -0.00254 2.03438 D6 0.00622 -0.00004 0.00000 -0.00253 -0.00255 0.00367 D7 0.02277 -0.00003 0.00000 0.00373 0.00359 0.02636 D8 -3.12728 -0.00002 0.00000 0.00160 0.00150 -3.12578 D9 -3.13410 -0.00003 0.00000 0.00071 0.00067 -3.13343 D10 -0.00097 -0.00001 0.00000 -0.00142 -0.00142 -0.00239 D11 0.14798 -0.00005 0.00000 -0.01282 -0.01285 0.13514 D12 -3.00207 -0.00003 0.00000 -0.01494 -0.01494 -3.01701 D13 -0.43456 -0.00002 0.00000 -0.01991 -0.02006 -0.45463 D14 2.72258 -0.00002 0.00000 -0.01684 -0.01708 2.70550 D15 -0.00340 0.00003 0.00000 0.00247 0.00249 -0.00092 D16 3.12673 0.00003 0.00000 0.00016 0.00023 3.12696 D17 2.90132 0.00009 0.00000 0.02673 0.02661 2.92792 D18 1.42390 0.00007 0.00000 -0.01278 -0.01301 1.41089 D19 -0.70426 0.00000 0.00000 -0.00513 -0.00516 -0.70943 D20 -2.81666 0.00007 0.00000 -0.01823 -0.01832 -2.83498 D21 -1.48927 -0.00002 0.00000 -0.03606 -0.03616 -1.52543 D22 2.66575 -0.00008 0.00000 -0.02841 -0.02832 2.63744 D23 0.55336 -0.00002 0.00000 -0.04151 -0.04148 0.51188 D24 -0.57532 0.00007 0.00000 0.03950 0.03971 -0.53561 D25 0.13369 0.00005 0.00000 0.02141 0.02118 0.15487 D26 2.57488 0.00005 0.00000 0.04166 0.04184 2.61672 D27 -2.99930 0.00003 0.00000 0.02357 0.02331 -2.97599 D28 0.00491 -0.00001 0.00000 -0.00026 -0.00026 0.00465 D29 3.14015 0.00000 0.00000 -0.00184 -0.00181 3.13834 D30 2.28799 0.00012 0.00000 0.00442 0.00421 2.29220 D31 0.22026 0.00002 0.00000 0.01305 0.01312 0.23338 D32 -1.87062 0.00009 0.00000 0.00340 0.00327 -1.86736 D33 2.11162 -0.00001 0.00000 -0.01036 -0.01027 2.10135 D34 -0.29559 -0.00002 0.00000 -0.01429 -0.01417 -0.30976 D35 -0.31203 -0.00014 0.00000 -0.03136 -0.03104 -0.34307 D36 1.78181 -0.00011 0.00000 -0.04046 -0.04084 1.74097 D37 -2.48452 -0.00012 0.00000 -0.04332 -0.04356 -2.52808 D38 -2.52088 -0.00003 0.00000 0.00650 0.00681 -2.51406 D39 -0.42704 -0.00001 0.00000 -0.00260 -0.00298 -0.43002 D40 1.58981 -0.00001 0.00000 -0.00546 -0.00570 1.58412 D41 -0.82526 -0.00007 0.00000 -0.02684 -0.02682 -0.85208 D42 0.56878 0.00000 0.00000 -0.00544 -0.00554 0.56324 D43 -0.20087 -0.00001 0.00000 0.00207 0.00214 -0.19873 D44 2.94358 -0.00003 0.00000 0.00190 0.00195 2.94553 D45 2.92888 0.00000 0.00000 0.00246 0.00253 2.93141 D46 -0.20986 -0.00002 0.00000 0.00229 0.00234 -0.20752 D47 -1.44836 -0.00003 0.00000 -0.01372 -0.01362 -1.46198 D48 -1.65494 0.00001 0.00000 -0.01109 -0.01108 -1.66603 D49 -0.03146 0.00005 0.00000 0.00320 0.00318 -0.02828 D50 3.14035 -0.00004 0.00000 0.00233 0.00234 -3.14050 D51 1.70575 -0.00003 0.00000 -0.01414 -0.01403 1.69172 D52 1.49917 0.00001 0.00000 -0.01151 -0.01150 1.48767 D53 3.12265 0.00005 0.00000 0.00278 0.00277 3.12542 D54 0.01128 -0.00005 0.00000 0.00192 0.00193 0.01320 D55 1.81999 -0.00006 0.00000 0.03564 0.03580 1.85580 D56 -0.02494 -0.00002 0.00000 -0.00077 -0.00086 -0.02579 D57 -3.12558 -0.00002 0.00000 -0.00080 -0.00084 -3.12642 D58 -1.32461 -0.00004 0.00000 0.03581 0.03600 -1.28861 D59 3.11365 0.00000 0.00000 -0.00060 -0.00066 3.11298 D60 0.01301 0.00000 0.00000 -0.00062 -0.00065 0.01236 D61 -1.11484 0.00004 0.00000 0.00579 0.00588 -1.10896 D62 1.03891 0.00000 0.00000 0.00480 0.00484 1.04375 D63 3.05174 -0.00002 0.00000 0.00422 0.00430 3.05605 D64 0.43425 0.00005 0.00000 -0.00474 -0.00472 0.42953 D65 2.58800 0.00001 0.00000 -0.00573 -0.00576 2.58225 D66 -1.68235 -0.00001 0.00000 -0.00631 -0.00630 -1.68865 D67 -2.74573 0.00005 0.00000 -0.00466 -0.00469 -2.75042 D68 -0.59198 0.00001 0.00000 -0.00564 -0.00572 -0.59771 D69 1.42085 0.00000 0.00000 -0.00623 -0.00626 1.41459 D70 -0.61121 0.00001 0.00000 0.00959 0.00969 -0.60151 D71 1.49679 -0.00002 0.00000 0.01069 0.01067 1.50745 D72 -2.76796 0.00003 0.00000 0.01068 0.01067 -2.75729 D73 -2.77511 -0.00001 0.00000 0.00989 0.00988 -2.76523 D74 -0.66712 -0.00004 0.00000 0.01099 0.01085 -0.65627 D75 1.35132 0.00001 0.00000 0.01097 0.01085 1.36218 D76 1.48942 0.00003 0.00000 0.01088 0.01094 1.50036 D77 -2.68577 0.00001 0.00000 0.01198 0.01191 -2.67386 D78 -0.66733 0.00005 0.00000 0.01196 0.01191 -0.65542 D79 -0.71778 -0.00005 0.00000 0.02414 0.02417 -0.69361 D80 1.46945 0.00003 0.00000 0.02517 0.02507 1.49452 D81 -2.75386 0.00000 0.00000 0.02467 0.02461 -2.72925 D82 1.52064 0.00005 0.00000 -0.02454 -0.02475 1.49589 D83 1.67579 0.00002 0.00000 -0.02947 -0.02960 1.64619 D84 0.44080 -0.00007 0.00000 -0.00897 -0.00896 0.43184 D85 -2.72911 0.00002 0.00000 -0.00818 -0.00819 -2.73730 D86 -0.60027 0.00000 0.00000 -0.02625 -0.02654 -0.62681 D87 -0.44512 -0.00002 0.00000 -0.03117 -0.03140 -0.47651 D88 -1.68010 -0.00012 0.00000 -0.01068 -0.01075 -1.69086 D89 1.43317 -0.00003 0.00000 -0.00988 -0.00998 1.42319 D90 -2.61501 0.00003 0.00000 -0.02569 -0.02588 -2.64089 D91 -2.45986 0.00000 0.00000 -0.03061 -0.03074 -2.49060 D92 2.58834 -0.00010 0.00000 -0.01011 -0.01010 2.57824 D93 -0.58157 -0.00001 0.00000 -0.00932 -0.00932 -0.59089 D94 -1.76174 0.00007 0.00000 0.01488 0.01451 -1.74723 D95 0.39655 0.00002 0.00000 0.01625 0.01581 0.41235 D96 2.46300 0.00002 0.00000 0.01535 0.01496 2.47796 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.139116 0.001800 NO RMS Displacement 0.029544 0.001200 NO Predicted change in Energy=-1.990360D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.842635 -0.076715 -0.331986 2 6 0 1.669072 0.617672 -0.142069 3 6 0 1.643172 -0.623846 -0.659249 4 1 0 4.378424 -0.455182 0.547746 5 1 0 0.942425 1.350600 0.144666 6 1 0 0.892162 -1.310946 -0.984974 7 1 0 4.461163 0.262185 -1.172616 8 8 0 2.947064 -1.122676 -0.811614 9 8 0 2.990697 1.029878 0.088425 10 6 0 -1.346995 0.680977 1.421922 11 6 0 -1.199640 -0.761482 1.211964 12 6 0 -1.924290 -1.392113 0.274315 13 6 0 -2.930650 -0.663654 -0.569658 14 6 0 -2.633673 0.842042 -0.699166 15 6 0 -2.028911 1.431858 0.542818 16 1 0 -0.891628 1.097926 2.317408 17 1 0 -0.486543 -1.282101 1.847432 18 1 0 -1.850215 -2.462706 0.101360 19 1 0 -2.996260 -1.116076 -1.577712 20 1 0 -1.930106 1.012373 -1.543006 21 1 0 -2.156216 2.504163 0.667939 22 1 0 -3.563980 1.379266 -0.968254 23 1 0 -3.932689 -0.807415 -0.108002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289677 0.000000 3 C 2.289998 1.345182 0.000000 4 H 1.097377 2.994571 2.994477 0.000000 5 H 3.267360 1.071175 2.244051 3.902488 0.000000 6 H 3.264201 2.243579 1.068746 3.903279 2.891788 7 H 1.097309 2.997360 2.998278 1.865772 3.911699 8 O 1.458124 2.260612 1.404344 2.083795 3.324176 9 O 1.458455 1.403472 2.260452 2.083787 2.073992 10 C 5.530149 3.398049 3.869746 5.902158 2.705776 11 C 5.317633 3.459043 3.406165 5.625816 3.191936 12 C 5.946032 4.138220 3.766771 6.377838 3.969552 13 C 6.802822 4.793962 4.574873 7.396934 4.423595 14 C 6.551450 4.344458 4.521264 7.239274 3.709334 15 C 6.125041 3.847992 4.376651 6.679438 2.998994 16 H 5.550884 3.582856 4.272025 5.772114 2.854541 17 H 4.994457 3.494843 3.354465 5.103027 3.445647 18 H 6.187834 4.683308 4.020408 6.559372 4.726735 19 H 7.028697 5.179988 4.755017 7.703267 4.956240 20 H 5.998102 3.882331 4.028220 6.806065 3.348742 21 H 6.606587 4.341404 5.097178 7.174517 3.347551 22 H 7.575135 5.352331 5.587699 8.291276 4.641886 23 H 7.812794 5.780290 5.606049 8.344380 5.337378 6 7 8 9 10 6 H 0.000000 7 H 3.904832 0.000000 8 O 2.070778 2.083425 0.000000 9 O 3.321971 2.083710 2.333552 0.000000 10 C 3.843791 6.375085 5.165345 4.551430 0.000000 11 C 3.082869 6.227262 4.628226 4.693637 1.465088 12 C 3.086228 6.753097 4.998192 5.482490 2.438847 13 C 3.899407 7.473931 5.900574 6.193826 2.877914 14 C 4.141082 7.134219 5.917549 5.682351 2.486060 15 C 4.288332 6.814096 5.755038 5.056137 1.342257 16 H 4.459854 6.444463 5.427468 4.477213 1.087705 17 H 3.150268 5.998775 4.345756 4.531065 2.185203 18 H 3.166593 6.991533 5.063900 5.969317 3.446717 19 H 3.938164 7.594528 5.992499 6.574556 3.866171 20 H 3.697893 6.445797 5.374027 5.184224 3.039841 21 H 5.155559 7.225220 6.433235 5.385171 2.132448 22 H 5.205260 8.105094 6.976959 6.648491 3.334002 23 H 4.929687 8.528434 6.922821 7.165717 3.352878 11 12 13 14 15 11 C 0.000000 12 C 1.342386 0.000000 13 C 2.485990 1.501901 0.000000 14 C 2.877526 2.538177 1.540158 0.000000 15 C 2.438480 2.838636 2.538092 1.502047 0.000000 16 H 2.185012 3.382442 3.949168 3.492838 2.134032 17 H 1.087829 2.133991 3.492630 3.950609 3.383266 18 H 2.133273 1.087000 2.203224 3.489414 3.923576 19 H 3.337045 2.157619 1.106870 2.176589 3.453170 20 H 3.357082 3.014008 2.181183 1.111793 2.129881 21 H 3.446076 3.922971 3.488046 2.204447 1.087060 22 H 3.863451 3.451537 2.175662 1.107470 2.154656 23 H 3.035453 2.126430 1.112598 2.181198 3.010363 16 17 18 19 20 16 H 0.000000 17 H 2.459573 0.000000 18 H 4.302077 2.510418 0.000000 19 H 4.950075 4.249453 2.438465 0.000000 20 H 3.998569 4.340917 3.845322 2.380795 0.000000 21 H 2.509469 4.302884 5.008437 4.342206 2.676722 22 H 4.244549 4.947887 4.340716 2.630680 1.770450 23 H 4.331396 3.990610 2.668430 1.769807 3.062874 21 22 23 21 H 0.000000 22 H 2.433993 0.000000 23 H 3.837251 2.378561 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.724797 0.004627 -0.022564 2 6 0 1.527644 0.618635 -0.217832 3 6 0 1.573224 -0.722114 -0.316968 4 1 0 4.194184 -0.053393 0.967661 5 1 0 0.763102 1.368796 -0.230030 6 1 0 0.867795 -1.511774 -0.461971 7 1 0 4.403093 0.092633 -0.880619 8 8 0 2.896344 -1.180523 -0.210214 9 8 0 2.815770 1.145065 -0.035254 10 6 0 -1.608569 1.023704 1.025881 11 6 0 -1.411296 -0.403204 1.293277 12 6 0 -2.040928 -1.329544 0.553374 13 6 0 -2.990119 -0.950882 -0.547243 14 6 0 -2.717961 0.451052 -1.123959 15 6 0 -2.232117 1.428179 -0.091814 16 1 0 -1.238825 1.721263 1.774081 17 1 0 -0.741718 -0.664015 2.109986 18 1 0 -1.928251 -2.395645 0.733105 19 1 0 -2.961392 -1.698651 -1.362827 20 1 0 -1.950817 0.382229 -1.925731 21 1 0 -2.393892 2.478384 -0.321157 22 1 0 -3.634757 0.831873 -1.614826 23 1 0 -4.023487 -0.990757 -0.136835 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2152254 0.4983050 0.4636575 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 343.9102257911 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005587 -0.001846 -0.000094 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590417699679E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9984 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 -0.000019950 0.000025236 -0.000064175 2 6 -0.000560799 -0.000274561 0.000442942 3 6 0.000028355 0.000552754 -0.000471432 4 1 -0.000002108 0.000003238 -0.000015386 5 1 0.000586241 -0.000246812 -0.000248268 6 1 -0.000022530 -0.000114992 0.000405948 7 1 0.000003128 0.000014629 0.000000440 8 8 0.000015339 0.000007696 0.000023033 9 8 -0.000088532 -0.000000409 -0.000060449 10 6 -0.000041348 -0.000195190 0.000174404 11 6 -0.000032363 -0.000123977 0.000092229 12 6 -0.000145170 -0.000154909 -0.000077586 13 6 0.000053043 -0.000010450 0.000118598 14 6 -0.000033521 0.000098771 0.000045688 15 6 0.000065115 0.000316474 -0.000261762 16 1 0.000018037 0.000005629 -0.000006215 17 1 -0.000006287 -0.000031254 0.000002704 18 1 0.000097856 -0.000010154 0.000015079 19 1 0.000196734 -0.000096035 -0.000040263 20 1 -0.000020962 0.000155402 -0.000019443 21 1 -0.000076955 0.000027895 -0.000080105 22 1 -0.000009197 0.000048121 0.000034187 23 1 -0.000004128 0.000002898 -0.000010168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586241 RMS 0.000179740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000422678 RMS 0.000067087 Search for a saddle point. Step number 77 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 73 74 75 76 77 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00004 0.00037 0.00237 0.00380 Eigenvalues --- 0.00544 0.00613 0.00866 0.00935 0.01043 Eigenvalues --- 0.01450 0.01493 0.01598 0.01647 0.01732 Eigenvalues --- 0.02152 0.02261 0.02416 0.02623 0.02942 Eigenvalues --- 0.03122 0.03367 0.03712 0.04051 0.04532 Eigenvalues --- 0.04710 0.05565 0.05645 0.05679 0.05828 Eigenvalues --- 0.06565 0.07267 0.08518 0.08718 0.08899 Eigenvalues --- 0.09981 0.10200 0.11237 0.13511 0.18220 Eigenvalues --- 0.20569 0.21503 0.22804 0.22935 0.23541 Eigenvalues --- 0.23940 0.25093 0.25378 0.26225 0.26486 Eigenvalues --- 0.26634 0.27611 0.28477 0.29237 0.30189 Eigenvalues --- 0.31675 0.32353 0.32792 0.39213 0.42102 Eigenvalues --- 0.58081 0.58900 0.67644 Eigenvectors required to have negative eigenvalues: R14 D37 D36 R8 A29 1 0.61334 -0.22134 -0.20320 0.20308 0.17448 D35 A15 D55 D58 R13 1 -0.17203 0.16514 0.15927 0.15727 0.15552 RFO step: Lambda0=3.016364018D-05 Lambda=-2.68214825D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.361 Iteration 1 RMS(Cart)= 0.02965099 RMS(Int)= 0.00120649 Iteration 2 RMS(Cart)= 0.00121924 RMS(Int)= 0.00020123 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00020122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07374 -0.00001 0.00000 0.00000 0.00000 2.07374 R2 2.07361 0.00001 0.00000 0.00004 0.00004 2.07365 R3 2.75546 -0.00006 0.00000 -0.00044 -0.00040 2.75506 R4 2.75608 -0.00006 0.00000 -0.00015 -0.00010 2.75599 R5 2.54203 -0.00027 0.00000 -0.00129 -0.00135 2.54067 R6 2.02423 -0.00042 0.00000 -0.00225 -0.00213 2.02209 R7 2.65218 -0.00007 0.00000 0.00066 0.00065 2.65282 R8 7.27165 -0.00016 0.00000 0.08957 0.08948 7.36113 R9 2.01964 -0.00007 0.00000 -0.00078 -0.00086 2.01878 R10 2.65382 0.00001 0.00000 -0.00013 -0.00017 2.65366 R11 5.66728 0.00022 0.00000 0.06988 0.07009 5.73736 R12 6.32820 -0.00002 0.00000 0.12244 0.12256 6.45077 R13 5.83213 0.00003 0.00000 0.05843 0.05874 5.89087 R14 7.44205 -0.00014 0.00000 0.21894 0.21840 7.66045 R15 2.76862 0.00008 0.00000 -0.00019 -0.00025 2.76837 R16 2.53650 0.00028 0.00000 0.00007 0.00004 2.53654 R17 2.05546 0.00000 0.00000 0.00003 0.00003 2.05550 R18 2.53674 -0.00001 0.00000 -0.00015 -0.00018 2.53656 R19 2.05570 0.00001 0.00000 -0.00003 -0.00003 2.05567 R20 2.83818 0.00004 0.00000 0.00097 0.00146 2.83964 R21 2.05413 0.00001 0.00000 -0.00002 -0.00002 2.05411 R22 2.91048 0.00026 0.00000 0.00161 0.00164 2.91211 R23 2.09168 0.00007 0.00000 0.00011 0.00017 2.09185 R24 2.10251 0.00000 0.00000 -0.00002 -0.00002 2.10249 R25 2.83846 -0.00007 0.00000 -0.00016 -0.00021 2.83825 R26 2.10099 0.00002 0.00000 0.00052 0.00038 2.10136 R27 2.09281 0.00002 0.00000 -0.00008 -0.00008 2.09274 R28 2.05425 0.00003 0.00000 0.00002 0.00002 2.05427 A1 2.03247 0.00000 0.00000 -0.00004 -0.00004 2.03243 A2 1.89249 0.00000 0.00000 0.00001 -0.00001 1.89248 A3 1.89209 0.00001 0.00000 0.00014 0.00012 1.89221 A4 1.89206 0.00003 0.00000 0.00020 0.00021 1.89227 A5 1.89205 0.00001 0.00000 0.00007 0.00007 1.89213 A6 1.85492 -0.00006 0.00000 -0.00043 -0.00039 1.85453 A7 2.37655 0.00012 0.00000 0.00319 0.00299 2.37954 A8 1.93087 -0.00001 0.00000 -0.00179 -0.00180 1.92907 A9 1.81853 0.00008 0.00000 0.01550 0.01537 1.83390 A10 1.97565 -0.00012 0.00000 -0.00134 -0.00114 1.97451 A11 2.52111 -0.00006 0.00000 -0.00978 -0.00994 2.51117 A12 2.38047 0.00001 0.00000 -0.00210 -0.00252 2.37796 A13 1.93015 0.00005 0.00000 0.00176 0.00186 1.93201 A14 1.97252 -0.00006 0.00000 0.00036 0.00068 1.97320 A15 1.95831 -0.00001 0.00000 0.03095 0.03071 1.98901 A16 0.67575 -0.00001 0.00000 -0.01271 -0.01265 0.66310 A17 2.13392 0.00002 0.00000 0.00711 0.00656 2.14048 A18 2.35730 -0.00001 0.00000 -0.02859 -0.02811 2.32918 A19 0.57656 0.00002 0.00000 -0.02258 -0.02246 0.55409 A20 1.85435 -0.00002 0.00000 -0.00058 -0.00067 1.85369 A21 1.85447 0.00004 0.00000 0.00104 0.00101 1.85548 A22 2.10368 0.00003 0.00000 0.00085 0.00078 2.10445 A23 2.04124 -0.00002 0.00000 -0.00035 -0.00031 2.04093 A24 2.13821 -0.00002 0.00000 -0.00051 -0.00047 2.13774 A25 2.10404 0.00001 0.00000 -0.00002 -0.00006 2.10398 A26 2.04138 0.00002 0.00000 -0.00005 -0.00003 2.04136 A27 2.13775 -0.00003 0.00000 0.00007 0.00009 2.13784 A28 1.34900 0.00001 0.00000 -0.03225 -0.03213 1.31687 A29 1.94920 -0.00006 0.00000 0.05582 0.05580 2.00500 A30 1.46941 0.00002 0.00000 -0.01984 -0.01975 1.44967 A31 2.12512 -0.00002 0.00000 -0.00041 -0.00019 2.12492 A32 2.13773 -0.00006 0.00000 -0.00092 -0.00150 2.13623 A33 2.01967 0.00008 0.00000 0.00136 0.00171 2.02139 A34 1.97384 0.00005 0.00000 0.00000 -0.00035 1.97349 A35 1.93183 -0.00006 0.00000 -0.00052 -0.00006 1.93177 A36 1.88350 -0.00003 0.00000 -0.00008 -0.00008 1.88342 A37 1.91181 0.00001 0.00000 0.00075 0.00056 1.91237 A38 1.91227 0.00001 0.00000 -0.00054 -0.00035 1.91192 A39 1.84595 0.00001 0.00000 0.00041 0.00031 1.84626 A40 1.97360 -0.00001 0.00000 -0.00025 -0.00011 1.97348 A41 1.91306 -0.00001 0.00000 0.00021 0.00024 1.91330 A42 1.90995 0.00007 0.00000 0.00055 0.00049 1.91045 A43 1.88876 0.00000 0.00000 -0.00031 -0.00051 1.88825 A44 1.92692 -0.00003 0.00000 0.00015 0.00018 1.92710 A45 1.84716 -0.00002 0.00000 -0.00035 -0.00032 1.84684 A46 1.05868 0.00005 0.00000 -0.02704 -0.02703 1.03164 A47 1.72812 -0.00003 0.00000 0.01872 0.01858 1.74670 A48 1.91957 0.00002 0.00000 0.00878 0.00886 1.92843 A49 1.12458 0.00004 0.00000 -0.02812 -0.02813 1.09645 A50 1.85303 -0.00005 0.00000 0.01421 0.01414 1.86717 A51 1.72950 0.00006 0.00000 0.01530 0.01531 1.74481 A52 2.12519 -0.00004 0.00000 -0.00041 -0.00026 2.12493 A53 2.13641 0.00008 0.00000 0.00115 0.00124 2.13765 A54 2.02124 -0.00003 0.00000 -0.00070 -0.00094 2.02030 A55 1.39451 0.00002 0.00000 -0.01851 -0.01897 1.37554 A56 1.74751 0.00003 0.00000 -0.01158 -0.01159 1.73592 D1 2.02595 0.00000 0.00000 0.00122 0.00124 2.02718 D2 -2.03572 0.00003 0.00000 0.00132 0.00132 -2.03440 D3 -0.00502 0.00003 0.00000 0.00127 0.00130 -0.00371 D4 -2.02756 0.00000 0.00000 -0.00052 -0.00053 -2.02810 D5 2.03438 -0.00001 0.00000 -0.00061 -0.00062 2.03376 D6 0.00367 -0.00002 0.00000 -0.00066 -0.00070 0.00298 D7 0.02636 -0.00008 0.00000 -0.00611 -0.00640 0.01996 D8 -3.12578 -0.00003 0.00000 -0.00336 -0.00361 -3.12939 D9 -3.13343 -0.00005 0.00000 -0.00167 -0.00171 -3.13515 D10 -0.00239 0.00000 0.00000 0.00108 0.00108 -0.00131 D11 0.13514 -0.00007 0.00000 -0.02014 -0.02033 0.11481 D12 -3.01701 -0.00002 0.00000 -0.01739 -0.01754 -3.03455 D13 -0.45463 0.00001 0.00000 -0.02380 -0.02417 -0.47879 D14 2.70550 -0.00002 0.00000 -0.02832 -0.02894 2.67656 D15 -0.00092 0.00001 0.00000 -0.00023 -0.00020 -0.00112 D16 3.12696 0.00004 0.00000 0.00317 0.00336 3.13033 D17 2.92792 0.00008 0.00000 0.03483 0.03446 2.96239 D18 1.41089 -0.00004 0.00000 -0.02139 -0.02159 1.38930 D19 -0.70943 0.00000 0.00000 -0.01467 -0.01479 -0.72421 D20 -2.83498 0.00005 0.00000 -0.02734 -0.02757 -2.86255 D21 -1.52543 -0.00010 0.00000 -0.05423 -0.05420 -1.57963 D22 2.63744 -0.00006 0.00000 -0.04751 -0.04739 2.59005 D23 0.51188 -0.00001 0.00000 -0.06018 -0.06018 0.45171 D24 -0.53561 0.00005 0.00000 0.06046 0.06086 -0.47474 D25 0.15487 0.00010 0.00000 0.04021 0.03964 0.19452 D26 2.61672 0.00000 0.00000 0.05767 0.05802 2.67474 D27 -2.97599 0.00004 0.00000 0.03741 0.03680 -2.93919 D28 0.00465 -0.00002 0.00000 -0.00146 -0.00148 0.00317 D29 3.13834 0.00002 0.00000 0.00058 0.00059 3.13893 D30 2.29220 0.00000 0.00000 0.00273 0.00268 2.29488 D31 0.23338 0.00003 0.00000 0.01079 0.01081 0.24419 D32 -1.86736 0.00006 0.00000 -0.00007 -0.00023 -1.86758 D33 2.10135 -0.00004 0.00000 -0.00874 -0.00874 2.09261 D34 -0.30976 -0.00003 0.00000 -0.01245 -0.01241 -0.32216 D35 -0.34307 -0.00008 0.00000 -0.04820 -0.04789 -0.39097 D36 1.74097 -0.00010 0.00000 -0.06120 -0.06175 1.67922 D37 -2.52808 -0.00001 0.00000 -0.06326 -0.06376 -2.59184 D38 -2.51406 -0.00002 0.00000 0.00857 0.00891 -2.50516 D39 -0.43002 -0.00004 0.00000 -0.00443 -0.00495 -0.43497 D40 1.58412 0.00005 0.00000 -0.00649 -0.00696 1.57715 D41 -0.85208 -0.00004 0.00000 -0.04210 -0.04195 -0.89403 D42 0.56324 0.00005 0.00000 -0.00565 -0.00583 0.55741 D43 -0.19873 0.00000 0.00000 -0.00025 -0.00014 -0.19887 D44 2.94553 -0.00004 0.00000 0.00047 0.00051 2.94604 D45 2.93141 0.00003 0.00000 -0.00083 -0.00070 2.93071 D46 -0.20752 -0.00001 0.00000 -0.00011 -0.00004 -0.20756 D47 -1.46198 0.00001 0.00000 -0.00637 -0.00620 -1.46818 D48 -1.66603 0.00006 0.00000 -0.00138 -0.00134 -1.66737 D49 -0.02828 0.00004 0.00000 0.00008 0.00011 -0.02816 D50 -3.14050 -0.00001 0.00000 -0.00146 -0.00139 3.14130 D51 1.69172 -0.00001 0.00000 -0.00575 -0.00562 1.68610 D52 1.48767 0.00003 0.00000 -0.00077 -0.00075 1.48692 D53 3.12542 0.00001 0.00000 0.00070 0.00070 3.12612 D54 0.01320 -0.00003 0.00000 -0.00085 -0.00081 0.01239 D55 1.85580 -0.00011 0.00000 0.04694 0.04705 1.90285 D56 -0.02579 -0.00004 0.00000 -0.00013 -0.00028 -0.02607 D57 -3.12642 -0.00006 0.00000 -0.00088 -0.00098 -3.12739 D58 -1.28861 -0.00006 0.00000 0.04618 0.04636 -1.24225 D59 3.11298 0.00001 0.00000 -0.00089 -0.00097 3.11202 D60 0.01236 -0.00001 0.00000 -0.00165 -0.00167 0.01069 D61 -1.10896 0.00005 0.00000 0.00649 0.00673 -1.10223 D62 1.04375 0.00005 0.00000 0.00707 0.00716 1.05091 D63 3.05605 0.00002 0.00000 0.00723 0.00745 3.06350 D64 0.42953 0.00001 0.00000 0.00035 0.00035 0.42988 D65 2.58225 0.00002 0.00000 0.00093 0.00078 2.58302 D66 -1.68865 -0.00001 0.00000 0.00109 0.00107 -1.68758 D67 -2.75042 0.00003 0.00000 0.00101 0.00094 -2.74948 D68 -0.59771 0.00003 0.00000 0.00159 0.00137 -0.59634 D69 1.41459 0.00000 0.00000 0.00175 0.00166 1.41625 D70 -0.60151 0.00002 0.00000 -0.00047 -0.00032 -0.60183 D71 1.50745 0.00001 0.00000 -0.00089 -0.00088 1.50658 D72 -2.75729 0.00002 0.00000 -0.00089 -0.00084 -2.75813 D73 -2.76523 0.00005 0.00000 -0.00035 -0.00042 -2.76565 D74 -0.65627 0.00004 0.00000 -0.00077 -0.00097 -0.65724 D75 1.36218 0.00005 0.00000 -0.00077 -0.00094 1.36124 D76 1.50036 0.00003 0.00000 -0.00096 -0.00091 1.49945 D77 -2.67386 0.00001 0.00000 -0.00138 -0.00146 -2.67532 D78 -0.65542 0.00002 0.00000 -0.00137 -0.00143 -0.65685 D79 -0.69361 -0.00006 0.00000 0.02842 0.02844 -0.66517 D80 1.49452 -0.00003 0.00000 0.02858 0.02835 1.52287 D81 -2.72925 -0.00001 0.00000 0.02855 0.02839 -2.70085 D82 1.49589 -0.00003 0.00000 -0.02027 -0.02045 1.47544 D83 1.64619 -0.00007 0.00000 -0.02517 -0.02528 1.62090 D84 0.43184 -0.00008 0.00000 0.00016 0.00013 0.43198 D85 -2.73730 -0.00004 0.00000 0.00164 0.00158 -2.73572 D86 -0.62681 -0.00001 0.00000 -0.02015 -0.02032 -0.64713 D87 -0.47651 -0.00004 0.00000 -0.02505 -0.02515 -0.50167 D88 -1.69086 -0.00006 0.00000 0.00028 0.00026 -1.69059 D89 1.42319 -0.00002 0.00000 0.00175 0.00171 1.42490 D90 -2.64089 0.00002 0.00000 -0.01963 -0.01975 -2.66065 D91 -2.49060 -0.00001 0.00000 -0.02453 -0.02458 -2.51518 D92 2.57824 -0.00002 0.00000 0.00080 0.00083 2.57908 D93 -0.59089 0.00002 0.00000 0.00227 0.00228 -0.58862 D94 -1.74723 0.00009 0.00000 0.01583 0.01558 -1.73166 D95 0.41235 0.00006 0.00000 0.01545 0.01526 0.42761 D96 2.47796 0.00002 0.00000 0.01528 0.01505 2.49300 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.111132 0.001800 NO RMS Displacement 0.030550 0.001200 NO Predicted change in Energy= 2.743519D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.878097 -0.066210 -0.329941 2 6 0 1.693267 0.592742 -0.130087 3 6 0 1.686327 -0.657079 -0.625557 4 1 0 4.429614 -0.419270 0.550632 5 1 0 0.958556 1.319109 0.148461 6 1 0 0.943946 -1.362213 -0.930361 7 1 0 4.481810 0.269003 -1.182756 8 8 0 2.997007 -1.136354 -0.781590 9 8 0 3.010044 1.031760 0.079803 10 6 0 -1.348596 0.683540 1.401383 11 6 0 -1.199768 -0.756986 1.180403 12 6 0 -1.939827 -1.385047 0.253262 13 6 0 -2.965665 -0.655177 -0.567083 14 6 0 -2.676182 0.853137 -0.693359 15 6 0 -2.049803 1.437563 0.540297 16 1 0 -0.878184 1.096802 2.290804 17 1 0 -0.473070 -1.278447 1.799538 18 1 0 -1.863246 -2.454294 0.073292 19 1 0 -3.049571 -1.102394 -1.576202 20 1 0 -1.988915 1.031134 -1.549227 21 1 0 -2.180134 2.508450 0.674228 22 1 0 -3.612883 1.389052 -0.941924 23 1 0 -3.957805 -0.804793 -0.086327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290774 0.000000 3 C 2.289186 1.344467 0.000000 4 H 1.097374 2.995855 2.994261 0.000000 5 H 3.266757 1.070045 2.243674 3.902813 0.000000 6 H 3.263337 2.241377 1.068292 3.902866 2.890252 7 H 1.097329 2.998148 2.997136 1.865764 3.910010 8 O 1.457915 2.261409 1.404256 2.083600 3.324090 9 O 1.458404 1.403814 2.258747 2.083830 2.072653 10 C 5.556791 3.406842 3.887994 5.943709 2.701242 11 C 5.342568 3.450913 3.406027 5.674558 3.167560 12 C 5.993972 4.154272 3.801480 6.449103 3.965358 13 C 6.873150 4.842923 4.652359 7.482987 4.450765 14 C 6.628413 4.413294 4.617016 7.325222 3.759935 15 C 6.177269 3.895345 4.439078 6.740237 3.036082 16 H 5.553657 3.567513 4.261217 5.787866 2.830666 17 H 4.993681 3.452219 3.306082 5.131692 3.394540 18 H 6.231257 4.687704 4.039534 6.630932 4.712407 19 H 7.114733 5.240156 4.850851 7.805657 4.990312 20 H 6.092016 3.970467 4.148570 6.907286 3.413599 21 H 6.658784 4.395463 5.163287 7.230187 3.397402 22 H 7.655527 5.426639 5.689321 8.377322 4.700201 23 H 7.874403 5.821480 5.671756 8.420401 5.360662 6 7 8 9 10 6 H 0.000000 7 H 3.903978 0.000000 8 O 2.070798 2.083411 0.000000 9 O 3.319683 2.083733 2.332999 0.000000 10 C 3.857186 6.390872 5.192461 4.567885 0.000000 11 C 3.068736 6.238389 4.648254 4.704621 1.464956 12 C 3.117312 6.784942 5.050257 5.511104 2.438603 13 C 3.989603 7.529810 5.985900 6.242861 2.877835 14 C 4.250797 7.198442 6.012565 5.741329 2.485799 15 C 4.354781 6.855393 5.817451 5.096939 1.342279 16 H 4.443289 6.440528 5.426205 4.473374 1.087723 17 H 3.076898 5.986611 4.327106 4.519583 2.185054 18 H 3.174947 7.018100 5.107822 5.991792 3.445967 19 H 4.053738 7.665326 6.098661 6.634448 3.866379 20 H 3.835724 6.525751 5.490600 5.257693 3.039232 21 H 5.226530 7.269457 6.496676 5.428804 2.133192 22 H 5.322996 8.175363 7.077714 6.710794 3.334042 23 H 5.005025 8.578012 6.997338 7.207736 3.352073 11 12 13 14 15 11 C 0.000000 12 C 1.342288 0.000000 13 C 2.486456 1.502671 0.000000 14 C 2.878069 2.539248 1.541024 0.000000 15 C 2.438922 2.839297 2.538632 1.501936 0.000000 16 H 2.184705 3.382046 3.948990 3.492478 2.133796 17 H 1.087814 2.133942 3.493191 3.951188 3.383561 18 H 2.132311 1.086988 2.205046 3.491091 3.924213 19 H 3.337656 2.158324 1.106962 2.177828 3.454053 20 H 3.357232 3.014848 2.182267 1.111993 2.129554 21 H 3.446797 3.923554 3.488043 2.203729 1.087071 22 H 3.864308 3.453000 2.176757 1.107428 2.154658 23 H 3.035401 2.127029 1.112589 2.181692 3.010198 16 17 18 19 20 16 H 0.000000 17 H 2.459119 0.000000 18 H 4.300929 2.509010 0.000000 19 H 4.950264 4.250290 2.440456 0.000000 20 H 3.997983 4.341218 3.846631 2.382785 0.000000 21 H 2.510208 4.303601 5.009029 4.342643 2.676337 22 H 4.244352 4.948696 4.343179 2.631907 1.770366 23 H 4.330229 3.990515 2.670863 1.770080 3.063859 21 22 23 21 H 0.000000 22 H 2.432647 0.000000 23 H 3.836162 2.379911 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.754391 0.024860 -0.044448 2 6 0 1.544034 0.606401 -0.198657 3 6 0 1.608704 -0.733196 -0.292945 4 1 0 4.244596 -0.021352 0.936263 5 1 0 0.770951 1.346218 -0.201937 6 1 0 0.911207 -1.532435 -0.419284 7 1 0 4.413792 0.118526 -0.916542 8 8 0 2.939729 -1.172894 -0.209453 9 8 0 2.828393 1.151569 -0.044030 10 6 0 -1.609421 1.003215 1.028057 11 6 0 -1.405918 -0.428428 1.262750 12 6 0 -2.054554 -1.340285 0.521449 13 6 0 -3.032090 -0.940025 -0.547305 14 6 0 -2.773453 0.473639 -1.103556 15 6 0 -2.260887 1.430084 -0.065144 16 1 0 -1.220916 1.685984 1.780408 17 1 0 -0.716287 -0.704817 2.057329 18 1 0 -1.936029 -2.409356 0.678234 19 1 0 -3.025166 -1.672173 -1.377531 20 1 0 -2.026402 0.420632 -1.925526 21 1 0 -2.429428 2.484333 -0.269783 22 1 0 -3.701680 0.864453 -1.564053 23 1 0 -4.054445 -0.987010 -0.110914 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2392742 0.4895666 0.4549410 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 343.2173221095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006138 -0.001405 -0.000851 Ang= -0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590314304443E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 0.9984 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 -0.000017430 0.000117456 -0.000011123 2 6 0.000478707 0.000178592 0.000432493 3 6 -0.000438238 -0.000365310 -0.000651659 4 1 0.000003342 0.000018879 -0.000002095 5 1 0.000091112 0.000052147 -0.000077583 6 1 -0.000116271 -0.000379026 0.000186967 7 1 0.000002376 0.000026808 0.000003964 8 8 -0.000143504 0.000040897 0.000011110 9 8 0.000060054 0.000294051 0.000093313 10 6 0.000000462 0.000035612 0.000268607 11 6 -0.000006450 -0.000016715 0.000093333 12 6 -0.000428348 0.000042761 -0.000366016 13 6 0.000445012 0.000142858 0.000325424 14 6 -0.000023080 -0.000403073 -0.000078773 15 6 -0.000083036 0.000158783 -0.000233259 16 1 0.000022884 0.000018448 0.000010878 17 1 0.000002050 -0.000031130 0.000016286 18 1 -0.000087751 0.000022279 -0.000119516 19 1 0.000244289 0.000006138 0.000051184 20 1 -0.000087402 0.000056028 0.000032721 21 1 0.000052595 0.000020181 -0.000005965 22 1 -0.000024136 -0.000041217 0.000053256 23 1 0.000052763 0.000004554 -0.000033547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651659 RMS 0.000195489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567252 RMS 0.000090143 Search for a saddle point. Step number 78 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 75 77 78 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00004 0.00007 0.00037 0.00237 0.00378 Eigenvalues --- 0.00545 0.00612 0.00865 0.00930 0.01044 Eigenvalues --- 0.01445 0.01487 0.01597 0.01641 0.01732 Eigenvalues --- 0.02153 0.02260 0.02412 0.02621 0.02936 Eigenvalues --- 0.03098 0.03341 0.03692 0.04030 0.04499 Eigenvalues --- 0.04674 0.05539 0.05627 0.05674 0.05796 Eigenvalues --- 0.06475 0.07265 0.08516 0.08662 0.08892 Eigenvalues --- 0.09971 0.10194 0.11215 0.13404 0.18109 Eigenvalues --- 0.20525 0.21490 0.22750 0.22887 0.23490 Eigenvalues --- 0.23934 0.25090 0.25364 0.26217 0.26479 Eigenvalues --- 0.26629 0.27604 0.28464 0.29186 0.30115 Eigenvalues --- 0.31544 0.32323 0.32761 0.39180 0.42100 Eigenvalues --- 0.57978 0.58855 0.67576 Eigenvectors required to have negative eigenvalues: R14 D37 D36 R8 A15 1 0.58994 -0.22745 -0.20333 0.19932 0.18335 A29 D35 R13 D55 D58 1 0.17386 -0.16970 0.16392 0.15928 0.15867 RFO step: Lambda0=2.164195791D-05 Lambda=-1.09846788D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.03882748 RMS(Int)= 0.00215650 Iteration 2 RMS(Cart)= 0.00207740 RMS(Int)= 0.00033268 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00033267 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07374 -0.00001 0.00000 -0.00002 -0.00002 2.07372 R2 2.07365 0.00001 0.00000 0.00000 0.00000 2.07365 R3 2.75506 0.00024 0.00000 0.00110 0.00117 2.75623 R4 2.75599 -0.00004 0.00000 0.00042 0.00047 2.75646 R5 2.54067 0.00057 0.00000 0.00145 0.00167 2.54235 R6 2.02209 -0.00002 0.00000 0.00253 0.00342 2.02551 R7 2.65282 0.00001 0.00000 -0.00143 -0.00146 2.65136 R8 7.36113 0.00002 0.00000 0.08359 0.08266 7.44379 R9 2.01878 0.00011 0.00000 0.00083 0.00121 2.01999 R10 2.65366 -0.00010 0.00000 0.00029 0.00027 2.65393 R11 5.73736 0.00004 0.00000 0.04047 0.04102 5.77839 R12 6.45077 0.00003 0.00000 0.04890 0.04905 6.49982 R13 5.89087 0.00011 0.00000 0.06689 0.06743 5.95830 R14 7.66045 -0.00031 0.00000 0.23265 0.23230 7.89275 R15 2.76837 0.00013 0.00000 0.00028 0.00019 2.76856 R16 2.53654 0.00015 0.00000 -0.00003 -0.00002 2.53652 R17 2.05550 0.00003 0.00000 0.00003 0.00003 2.05553 R18 2.53656 0.00020 0.00000 0.00012 -0.00001 2.53655 R19 2.05567 0.00003 0.00000 0.00006 0.00006 2.05573 R20 2.83964 -0.00042 0.00000 -0.00177 -0.00134 2.83830 R21 2.05411 -0.00001 0.00000 0.00010 0.00010 2.05421 R22 2.91211 -0.00027 0.00000 -0.00221 -0.00250 2.90961 R23 2.09185 -0.00002 0.00000 -0.00029 -0.00048 2.09137 R24 2.10249 -0.00006 0.00000 0.00005 0.00005 2.10254 R25 2.83825 0.00002 0.00000 -0.00033 -0.00041 2.83784 R26 2.10136 -0.00005 0.00000 -0.00101 -0.00109 2.10028 R27 2.09274 -0.00001 0.00000 0.00036 0.00036 2.09310 R28 2.05427 0.00001 0.00000 0.00021 0.00021 2.05447 A1 2.03243 0.00000 0.00000 0.00006 0.00006 2.03250 A2 1.89248 -0.00002 0.00000 -0.00038 -0.00045 1.89203 A3 1.89221 -0.00005 0.00000 -0.00033 -0.00034 1.89187 A4 1.89227 -0.00001 0.00000 0.00005 0.00009 1.89235 A5 1.89213 -0.00005 0.00000 -0.00008 -0.00010 1.89202 A6 1.85453 0.00014 0.00000 0.00076 0.00083 1.85535 A7 2.37954 -0.00014 0.00000 -0.00307 -0.00315 2.37639 A8 1.92907 0.00025 0.00000 0.00399 0.00404 1.93311 A9 1.83390 -0.00014 0.00000 0.02813 0.02734 1.86124 A10 1.97451 -0.00012 0.00000 -0.00093 -0.00090 1.97361 A11 2.51117 -0.00011 0.00000 -0.03405 -0.03347 2.47770 A12 2.37796 0.00014 0.00000 0.00402 0.00389 2.38185 A13 1.93201 -0.00031 0.00000 -0.00342 -0.00347 1.92854 A14 1.97320 0.00017 0.00000 -0.00063 -0.00047 1.97273 A15 1.98901 -0.00001 0.00000 0.07223 0.07193 2.06094 A16 0.66310 -0.00001 0.00000 -0.00531 -0.00536 0.65774 A17 2.14048 -0.00007 0.00000 -0.01430 -0.01538 2.12509 A18 2.32918 -0.00012 0.00000 -0.05748 -0.05690 2.27228 A19 0.55409 -0.00003 0.00000 -0.02463 -0.02461 0.52949 A20 1.85369 0.00011 0.00000 0.00101 0.00100 1.85469 A21 1.85548 -0.00019 0.00000 -0.00234 -0.00240 1.85308 A22 2.10445 -0.00014 0.00000 -0.00023 -0.00032 2.10413 A23 2.04093 0.00008 0.00000 0.00010 0.00015 2.04108 A24 2.13774 0.00007 0.00000 0.00014 0.00019 2.13792 A25 2.10398 0.00003 0.00000 0.00005 0.00003 2.10401 A26 2.04136 0.00001 0.00000 -0.00013 -0.00012 2.04124 A27 2.13784 -0.00003 0.00000 0.00008 0.00009 2.13793 A28 1.31687 0.00003 0.00000 -0.02987 -0.02997 1.28690 A29 2.00500 -0.00002 0.00000 0.06889 0.06891 2.07392 A30 1.44967 0.00001 0.00000 -0.03216 -0.03162 1.41805 A31 2.12492 -0.00004 0.00000 0.00087 0.00110 2.12602 A32 2.13623 0.00006 0.00000 0.00050 -0.00034 2.13589 A33 2.02139 -0.00002 0.00000 -0.00138 -0.00078 2.02061 A34 1.97349 0.00014 0.00000 0.00306 0.00262 1.97611 A35 1.93177 -0.00002 0.00000 -0.00047 -0.00012 1.93165 A36 1.88342 -0.00004 0.00000 -0.00042 -0.00048 1.88294 A37 1.91237 -0.00006 0.00000 -0.00266 -0.00286 1.90951 A38 1.91192 -0.00003 0.00000 0.00037 0.00077 1.91269 A39 1.84626 0.00001 0.00000 -0.00002 -0.00004 1.84622 A40 1.97348 0.00005 0.00000 0.00164 0.00195 1.97544 A41 1.91330 0.00001 0.00000 -0.00047 -0.00080 1.91249 A42 1.91045 -0.00003 0.00000 -0.00087 -0.00074 1.90971 A43 1.88825 -0.00002 0.00000 0.00072 0.00056 1.88881 A44 1.92710 -0.00003 0.00000 -0.00114 -0.00124 1.92586 A45 1.84684 0.00001 0.00000 0.00003 0.00016 1.84700 A46 1.03164 0.00007 0.00000 -0.02478 -0.02466 1.00698 A47 1.74670 -0.00001 0.00000 0.01471 0.01429 1.76099 A48 1.92843 -0.00003 0.00000 0.00756 0.00765 1.93608 A49 1.09645 0.00006 0.00000 -0.01485 -0.01517 1.08128 A50 1.86717 0.00000 0.00000 -0.00265 -0.00292 1.86425 A51 1.74481 -0.00003 0.00000 0.01513 0.01561 1.76041 A52 2.12493 -0.00003 0.00000 0.00170 0.00169 2.12662 A53 2.13765 0.00000 0.00000 -0.00178 -0.00158 2.13607 A54 2.02030 0.00003 0.00000 0.00004 -0.00017 2.02013 A55 1.37554 0.00003 0.00000 -0.01130 -0.01233 1.36321 A56 1.73592 0.00002 0.00000 -0.00793 -0.00806 1.72786 D1 2.02718 0.00002 0.00000 0.00094 0.00091 2.02809 D2 -2.03440 0.00000 0.00000 0.00079 0.00075 -2.03365 D3 -0.00371 0.00002 0.00000 0.00112 0.00110 -0.00262 D4 -2.02810 -0.00004 0.00000 -0.00112 -0.00119 -2.02928 D5 2.03376 0.00003 0.00000 -0.00092 -0.00097 2.03279 D6 0.00298 -0.00001 0.00000 -0.00133 -0.00145 0.00153 D7 0.01996 -0.00002 0.00000 0.00684 0.00638 0.02634 D8 -3.12939 -0.00002 0.00000 0.00056 0.00044 -3.12896 D9 -3.13515 0.00002 0.00000 0.00592 0.00533 -3.12982 D10 -0.00131 0.00001 0.00000 -0.00036 -0.00062 -0.00193 D11 0.11481 -0.00001 0.00000 0.02049 0.02039 0.13520 D12 -3.03455 -0.00001 0.00000 0.01421 0.01445 -3.02010 D13 -0.47879 0.00005 0.00000 -0.01984 -0.01998 -0.49877 D14 2.67656 0.00002 0.00000 -0.01893 -0.01894 2.65762 D15 -0.00112 0.00000 0.00000 0.00107 0.00130 0.00018 D16 3.13033 0.00003 0.00000 0.00035 0.00048 3.13081 D17 2.96239 0.00006 0.00000 -0.01327 -0.01323 2.94916 D18 1.38930 0.00004 0.00000 -0.05436 -0.05500 1.33429 D19 -0.72421 0.00007 0.00000 -0.05145 -0.05214 -0.77635 D20 -2.86255 0.00005 0.00000 -0.06307 -0.06363 -2.92618 D21 -1.57963 -0.00004 0.00000 -0.03940 -0.03975 -1.61938 D22 2.59005 -0.00001 0.00000 -0.03649 -0.03688 2.55317 D23 0.45171 -0.00003 0.00000 -0.04812 -0.04837 0.40334 D24 -0.47474 0.00008 0.00000 0.04620 0.04648 -0.42826 D25 0.19452 0.00000 0.00000 0.01126 0.01096 0.20547 D26 2.67474 0.00008 0.00000 0.05259 0.05254 2.72728 D27 -2.93919 0.00001 0.00000 0.01766 0.01702 -2.92217 D28 0.00317 -0.00002 0.00000 -0.00051 -0.00034 0.00283 D29 3.13893 -0.00002 0.00000 -0.00520 -0.00476 3.13417 D30 2.29488 -0.00002 0.00000 0.01530 0.01560 2.31048 D31 0.24419 0.00001 0.00000 0.01342 0.01348 0.25767 D32 -1.86758 -0.00001 0.00000 0.00742 0.00757 -1.86002 D33 2.09261 -0.00001 0.00000 -0.04619 -0.04600 2.04662 D34 -0.32216 -0.00002 0.00000 -0.01794 -0.01807 -0.34023 D35 -0.39097 -0.00013 0.00000 -0.07030 -0.06942 -0.46039 D36 1.67922 -0.00016 0.00000 -0.08383 -0.08381 1.59541 D37 -2.59184 -0.00018 0.00000 -0.09419 -0.09454 -2.68638 D38 -2.50516 -0.00002 0.00000 0.01264 0.01287 -2.49228 D39 -0.43497 -0.00005 0.00000 -0.00089 -0.00152 -0.43649 D40 1.57715 -0.00006 0.00000 -0.01125 -0.01225 1.56491 D41 -0.89403 -0.00004 0.00000 -0.05769 -0.05781 -0.95184 D42 0.55741 -0.00003 0.00000 -0.01763 -0.01794 0.53947 D43 -0.19887 0.00002 0.00000 0.00468 0.00495 -0.19392 D44 2.94604 0.00002 0.00000 0.00476 0.00472 2.95076 D45 2.93071 0.00001 0.00000 0.00581 0.00629 2.93700 D46 -0.20756 0.00001 0.00000 0.00588 0.00606 -0.20150 D47 -1.46818 -0.00003 0.00000 0.00039 0.00090 -1.46729 D48 -1.66737 -0.00002 0.00000 0.01467 0.01535 -1.65201 D49 -0.02816 0.00002 0.00000 0.00183 0.00187 -0.02629 D50 3.14130 -0.00003 0.00000 0.00393 0.00423 -3.13766 D51 1.68610 -0.00002 0.00000 -0.00080 -0.00052 1.68558 D52 1.48692 -0.00001 0.00000 0.01348 0.01394 1.50086 D53 3.12612 0.00003 0.00000 0.00064 0.00046 3.12658 D54 0.01239 -0.00002 0.00000 0.00274 0.00281 0.01521 D55 1.90285 0.00000 0.00000 0.06308 0.06293 1.96578 D56 -0.02607 0.00000 0.00000 -0.00112 -0.00147 -0.02753 D57 -3.12739 0.00001 0.00000 -0.00078 -0.00111 -3.12850 D58 -1.24225 0.00000 0.00000 0.06300 0.06317 -1.17908 D59 3.11202 0.00000 0.00000 -0.00120 -0.00123 3.11079 D60 0.01069 0.00001 0.00000 -0.00087 -0.00087 0.00982 D61 -1.10223 0.00000 0.00000 -0.01161 -0.01110 -1.11333 D62 1.05091 0.00001 0.00000 -0.01321 -0.01302 1.03789 D63 3.06350 -0.00001 0.00000 -0.01373 -0.01341 3.05009 D64 0.42988 0.00002 0.00000 -0.00732 -0.00725 0.42263 D65 2.58302 0.00003 0.00000 -0.00892 -0.00917 2.57385 D66 -1.68758 0.00000 0.00000 -0.00944 -0.00956 -1.69713 D67 -2.74948 0.00000 0.00000 -0.00759 -0.00758 -2.75706 D68 -0.59634 0.00001 0.00000 -0.00919 -0.00950 -0.60584 D69 1.41625 -0.00001 0.00000 -0.00971 -0.00989 1.40636 D70 -0.60183 -0.00002 0.00000 0.01266 0.01283 -0.58900 D71 1.50658 0.00000 0.00000 0.01435 0.01428 1.52086 D72 -2.75813 0.00000 0.00000 0.01363 0.01361 -2.74453 D73 -2.76565 -0.00005 0.00000 0.01309 0.01327 -2.75238 D74 -0.65724 -0.00003 0.00000 0.01477 0.01472 -0.64252 D75 1.36124 -0.00003 0.00000 0.01406 0.01405 1.37528 D76 1.49945 0.00000 0.00000 0.01441 0.01450 1.51395 D77 -2.67532 0.00002 0.00000 0.01609 0.01595 -2.65937 D78 -0.65685 0.00002 0.00000 0.01538 0.01527 -0.64158 D79 -0.66517 -0.00005 0.00000 0.04416 0.04379 -0.62137 D80 1.52287 0.00007 0.00000 0.04583 0.04502 1.56789 D81 -2.70085 0.00000 0.00000 0.04490 0.04445 -2.65641 D82 1.47544 0.00002 0.00000 -0.03124 -0.03148 1.44396 D83 1.62090 0.00002 0.00000 -0.02940 -0.03005 1.59086 D84 0.43198 -0.00005 0.00000 -0.01060 -0.01069 0.42129 D85 -2.73572 -0.00001 0.00000 -0.01259 -0.01292 -2.74864 D86 -0.64713 -0.00001 0.00000 -0.03221 -0.03213 -0.67926 D87 -0.50167 -0.00002 0.00000 -0.03038 -0.03069 -0.53236 D88 -1.69059 -0.00009 0.00000 -0.01157 -0.01133 -1.70193 D89 1.42490 -0.00004 0.00000 -0.01357 -0.01356 1.41134 D90 -2.66065 0.00000 0.00000 -0.03204 -0.03196 -2.69261 D91 -2.51518 -0.00001 0.00000 -0.03021 -0.03053 -2.54571 D92 2.57908 -0.00008 0.00000 -0.01140 -0.01117 2.56790 D93 -0.58862 -0.00003 0.00000 -0.01340 -0.01340 -0.60202 D94 -1.73166 -0.00004 0.00000 0.02257 0.02274 -1.70891 D95 0.42761 0.00002 0.00000 0.02477 0.02501 0.45262 D96 2.49300 -0.00002 0.00000 0.02381 0.02393 2.51694 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.161203 0.001800 NO RMS Displacement 0.040192 0.001200 NO Predicted change in Energy= 5.976073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.906117 -0.051368 -0.311450 2 6 0 1.707010 0.561484 -0.154348 3 6 0 1.730317 -0.710859 -0.590890 4 1 0 4.460859 -0.349589 0.587179 5 1 0 0.951300 1.282487 0.086331 6 1 0 1.008086 -1.447518 -0.870778 7 1 0 4.506455 0.258514 -1.176146 8 8 0 3.053831 -1.163427 -0.716728 9 8 0 3.009802 1.043447 0.043049 10 6 0 -1.340683 0.684479 1.382948 11 6 0 -1.191158 -0.752951 1.142464 12 6 0 -1.947922 -1.373360 0.223702 13 6 0 -2.994374 -0.640419 -0.565997 14 6 0 -2.724849 0.871620 -0.674489 15 6 0 -2.067096 1.444122 0.548115 16 1 0 -0.848498 1.090675 2.263822 17 1 0 -0.449681 -1.278428 1.740372 18 1 0 -1.870158 -2.440089 0.029531 19 1 0 -3.090429 -1.070591 -1.581144 20 1 0 -2.067611 1.071001 -1.548294 21 1 0 -2.194782 2.513596 0.696051 22 1 0 -3.674958 1.400912 -0.884158 23 1 0 -3.976559 -0.809708 -0.071455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288305 0.000000 3 C 2.290660 1.345351 0.000000 4 H 1.097364 2.993927 2.995701 0.000000 5 H 3.266243 1.071854 2.244755 3.902759 0.000000 6 H 3.265067 2.244517 1.068934 3.905473 2.893477 7 H 1.097329 2.995455 2.998192 1.865793 3.909156 8 O 1.458533 2.259539 1.404401 2.083803 3.323859 9 O 1.458654 1.403040 2.261980 2.083793 2.072787 10 C 5.562496 3.415676 3.908202 5.946463 2.700373 11 C 5.346803 3.436400 3.397250 5.693535 3.138241 12 C 6.025266 4.152719 3.825168 6.500207 3.934194 13 C 6.930263 4.870014 4.725281 7.549496 4.437504 14 C 6.704731 4.473042 4.728608 7.397131 3.776470 15 C 6.217284 3.939084 4.512386 6.770016 3.057791 16 H 5.526541 3.557839 4.247964 5.751066 2.831525 17 H 4.968765 3.409774 3.241806 5.128937 3.355128 18 H 6.260001 4.673263 4.042100 6.690510 4.671341 19 H 7.183494 5.264488 4.934531 7.889449 4.965180 20 H 6.202816 4.055917 4.303011 7.014217 3.439556 21 H 6.694406 4.444986 5.240203 7.246188 3.432960 22 H 7.740143 5.495712 5.810558 8.451071 4.728439 23 H 7.922706 5.847222 5.731319 8.475584 5.355928 6 7 8 9 10 6 H 0.000000 7 H 3.904149 0.000000 8 O 2.071113 2.084010 0.000000 9 O 3.323681 2.083873 2.334416 0.000000 10 C 3.891196 6.396830 5.209140 4.566279 0.000000 11 C 3.061412 6.233925 4.652421 4.699344 1.465058 12 C 3.152994 6.803056 5.093723 5.518390 2.438707 13 C 4.094385 7.579103 6.072646 6.265498 2.878964 14 C 4.399061 7.274566 6.126691 5.781921 2.486762 15 C 4.453267 6.898574 5.884134 5.117668 1.342267 16 H 4.440163 6.418832 5.403039 4.452027 1.087740 17 H 2.995293 5.952441 4.280790 4.498893 2.185095 18 H 3.174908 7.028322 5.141248 5.995767 3.446014 19 H 4.176664 7.722900 6.205462 6.657325 3.863641 20 H 4.032602 6.634529 5.649189 5.321020 3.044668 21 H 5.329516 7.314171 6.562346 5.447517 2.132366 22 H 5.481299 8.265946 7.202810 6.758219 3.331950 23 H 5.088458 8.621077 7.068796 7.228868 3.360912 11 12 13 14 15 11 C 0.000000 12 C 1.342283 0.000000 13 C 2.486581 1.501961 0.000000 14 C 2.879715 2.539744 1.539700 0.000000 15 C 2.438781 2.838601 2.538976 1.501718 0.000000 16 H 2.184906 3.382645 3.950866 3.493186 2.133907 17 H 1.087845 2.134016 3.493115 3.953561 3.383754 18 H 2.132158 1.087042 2.203934 3.491928 3.923623 19 H 3.335590 2.157420 1.106706 2.174363 3.450323 20 H 3.366772 3.021456 2.180082 1.111418 2.129354 21 H 3.446284 3.923325 3.489975 2.203505 1.087181 22 H 3.862071 3.450594 2.175191 1.107619 2.153716 23 H 3.038960 2.126074 1.112618 2.181122 3.018222 16 17 18 19 20 16 H 0.000000 17 H 2.458801 0.000000 18 H 4.301411 2.508822 0.000000 19 H 4.947836 4.248436 2.441078 0.000000 20 H 4.002356 4.353486 3.854384 2.373531 0.000000 21 H 2.509002 4.302956 5.008855 4.339838 2.671018 22 H 4.242040 4.946659 4.341132 2.633589 1.770165 23 H 4.341628 3.992653 2.665571 1.769872 3.059772 21 22 23 21 H 0.000000 22 H 2.434348 0.000000 23 H 3.848135 2.374508 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.775182 0.063752 -0.054601 2 6 0 1.551954 0.583502 -0.207749 3 6 0 1.647797 -0.756806 -0.273784 4 1 0 4.272253 0.051040 0.923646 5 1 0 0.757983 1.303412 -0.222214 6 1 0 0.971876 -1.577660 -0.383095 7 1 0 4.426679 0.155702 -0.932797 8 8 0 2.990793 -1.158591 -0.188509 9 8 0 2.820772 1.166693 -0.071700 10 6 0 -1.602019 0.966639 1.046245 11 6 0 -1.389349 -0.472259 1.221570 12 6 0 -2.056874 -1.357764 0.465253 13 6 0 -3.065972 -0.922713 -0.558631 14 6 0 -2.837889 0.513822 -1.063629 15 6 0 -2.289663 1.431290 -0.008708 16 1 0 -1.188604 1.622557 1.809160 17 1 0 -0.676937 -0.775941 1.985542 18 1 0 -1.930998 -2.431563 0.578265 19 1 0 -3.073963 -1.618196 -1.419466 20 1 0 -2.125466 0.500032 -1.916572 21 1 0 -2.462021 2.492553 -0.169882 22 1 0 -3.786682 0.916634 -1.469036 23 1 0 -4.075644 -1.000175 -0.097674 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2648354 0.4828443 0.4476643 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.6762526763 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.010658 -0.001859 -0.001804 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590077379679E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9984 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 0.000011013 -0.000102071 -0.000019850 2 6 -0.001317165 0.000131395 0.000435047 3 6 0.000318995 0.000896973 -0.000435066 4 1 0.000004451 -0.000011035 -0.000023790 5 1 0.000610594 -0.000464225 -0.000257936 6 1 0.000135854 0.000086179 0.000465181 7 1 -0.000030837 -0.000025305 -0.000002868 8 8 0.000232559 0.000055923 0.000024229 9 8 -0.000038179 -0.000568499 -0.000226783 10 6 0.000026882 -0.000194350 0.000129489 11 6 -0.000032981 0.000101368 0.000138278 12 6 -0.000157237 -0.000166932 -0.000103542 13 6 0.000033220 -0.000346977 0.000228566 14 6 -0.000079063 0.000278912 0.000167483 15 6 0.000158057 0.000350399 -0.000110074 16 1 0.000000360 0.000015497 -0.000009427 17 1 -0.000018309 -0.000017265 0.000015598 18 1 -0.000068538 -0.000006231 -0.000110903 19 1 0.000167164 -0.000332670 -0.000141434 20 1 0.000145162 0.000231659 -0.000169275 21 1 -0.000096157 0.000022671 -0.000003913 22 1 -0.000011241 0.000048956 0.000011929 23 1 0.000005395 0.000015630 -0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.001317165 RMS 0.000276338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000630087 RMS 0.000120435 Search for a saddle point. Step number 79 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 78 79 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00007 0.00007 0.00043 0.00236 0.00374 Eigenvalues --- 0.00546 0.00613 0.00865 0.00927 0.01046 Eigenvalues --- 0.01439 0.01480 0.01606 0.01637 0.01735 Eigenvalues --- 0.02156 0.02261 0.02415 0.02622 0.02933 Eigenvalues --- 0.03074 0.03326 0.03681 0.04016 0.04491 Eigenvalues --- 0.04670 0.05503 0.05611 0.05672 0.05779 Eigenvalues --- 0.06404 0.07265 0.08517 0.08613 0.08890 Eigenvalues --- 0.09969 0.10192 0.11218 0.13442 0.18035 Eigenvalues --- 0.20516 0.21480 0.22688 0.22930 0.23468 Eigenvalues --- 0.23933 0.25091 0.25370 0.26211 0.26475 Eigenvalues --- 0.26632 0.27598 0.28465 0.29161 0.30043 Eigenvalues --- 0.31455 0.32315 0.32763 0.39143 0.42103 Eigenvalues --- 0.57911 0.58851 0.67520 Eigenvectors required to have negative eigenvalues: R14 D37 D36 D35 D24 1 -0.56277 0.25573 0.23011 0.19118 -0.16915 R8 A29 D23 D26 D55 1 -0.16693 -0.16539 0.16454 -0.16357 -0.16080 RFO step: Lambda0=4.773273264D-06 Lambda=-3.47214520D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02399970 RMS(Int)= 0.00067546 Iteration 2 RMS(Cart)= 0.00083246 RMS(Int)= 0.00023676 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00023676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07372 -0.00001 0.00000 0.00005 0.00005 2.07377 R2 2.07365 -0.00002 0.00000 0.00001 0.00001 2.07367 R3 2.75623 -0.00037 0.00000 -0.00173 -0.00166 2.75457 R4 2.75646 -0.00006 0.00000 -0.00084 -0.00077 2.75569 R5 2.54235 -0.00054 0.00000 -0.00305 -0.00294 2.53940 R6 2.02551 -0.00056 0.00000 -0.00502 -0.00446 2.02105 R7 2.65136 -0.00005 0.00000 0.00199 0.00196 2.65332 R8 7.44379 -0.00026 0.00000 0.01794 0.01757 7.46136 R9 2.01999 -0.00018 0.00000 -0.00215 -0.00210 2.01790 R10 2.65393 0.00016 0.00000 -0.00028 -0.00032 2.65362 R11 5.77839 0.00025 0.00000 -0.01301 -0.01243 5.76596 R12 6.49982 -0.00007 0.00000 -0.10768 -0.10761 6.39221 R13 5.95830 0.00011 0.00000 0.01883 0.01874 5.97703 R14 7.89275 -0.00011 0.00000 0.11324 0.11309 8.00584 R15 2.76856 -0.00001 0.00000 0.00001 -0.00015 2.76841 R16 2.53652 0.00018 0.00000 -0.00006 -0.00016 2.53636 R17 2.05553 0.00000 0.00000 0.00005 0.00005 2.05558 R18 2.53655 0.00012 0.00000 0.00028 0.00024 2.53679 R19 2.05573 0.00000 0.00000 -0.00003 -0.00003 2.05570 R20 2.83830 -0.00010 0.00000 0.00208 0.00225 2.84055 R21 2.05421 0.00002 0.00000 -0.00024 -0.00024 2.05397 R22 2.90961 0.00063 0.00000 0.00393 0.00383 2.91345 R23 2.09137 0.00021 0.00000 0.00122 0.00135 2.09273 R24 2.10254 -0.00001 0.00000 0.00000 0.00000 2.10255 R25 2.83784 0.00007 0.00000 -0.00062 -0.00059 2.83725 R26 2.10028 0.00022 0.00000 0.00156 0.00121 2.10149 R27 2.09310 0.00003 0.00000 -0.00066 -0.00066 2.09244 R28 2.05447 0.00003 0.00000 -0.00015 -0.00015 2.05432 A1 2.03250 0.00000 0.00000 -0.00003 -0.00003 2.03246 A2 1.89203 0.00004 0.00000 0.00024 0.00020 1.89224 A3 1.89187 0.00007 0.00000 0.00085 0.00083 1.89270 A4 1.89235 0.00002 0.00000 0.00043 0.00044 1.89279 A5 1.89202 0.00006 0.00000 -0.00017 -0.00017 1.89185 A6 1.85535 -0.00021 0.00000 -0.00148 -0.00142 1.85393 A7 2.37639 0.00026 0.00000 0.00390 0.00398 2.38037 A8 1.93311 -0.00041 0.00000 -0.00598 -0.00597 1.92714 A9 1.86124 0.00021 0.00000 0.02958 0.02926 1.89050 A10 1.97361 0.00015 0.00000 0.00212 0.00203 1.97565 A11 2.47770 0.00021 0.00000 -0.02110 -0.02095 2.45675 A12 2.38185 -0.00009 0.00000 -0.00490 -0.00530 2.37654 A13 1.92854 0.00033 0.00000 0.00515 0.00520 1.93374 A14 1.97273 -0.00024 0.00000 -0.00019 0.00015 1.97288 A15 2.06094 -0.00004 0.00000 0.03337 0.03297 2.09391 A16 0.65774 0.00004 0.00000 0.00890 0.00873 0.66647 A17 2.12509 0.00008 0.00000 -0.00662 -0.00724 2.11785 A18 2.27228 0.00009 0.00000 -0.03986 -0.03982 2.23246 A19 0.52949 0.00001 0.00000 -0.01204 -0.01202 0.51746 A20 1.85469 -0.00007 0.00000 -0.00145 -0.00153 1.85316 A21 1.85308 0.00036 0.00000 0.00376 0.00370 1.85678 A22 2.10413 0.00005 0.00000 0.00090 0.00086 2.10500 A23 2.04108 -0.00001 0.00000 -0.00036 -0.00034 2.04074 A24 2.13792 -0.00004 0.00000 -0.00056 -0.00055 2.13738 A25 2.10401 0.00010 0.00000 0.00079 0.00093 2.10494 A26 2.04124 -0.00004 0.00000 -0.00053 -0.00059 2.04064 A27 2.13793 -0.00006 0.00000 -0.00027 -0.00034 2.13759 A28 1.28690 -0.00001 0.00000 -0.00832 -0.00851 1.27840 A29 2.07392 -0.00005 0.00000 0.03490 0.03487 2.10879 A30 1.41805 0.00008 0.00000 -0.02349 -0.02321 1.39484 A31 2.12602 -0.00002 0.00000 -0.00253 -0.00250 2.12353 A32 2.13589 0.00006 0.00000 0.00073 0.00040 2.13630 A33 2.02061 -0.00004 0.00000 0.00184 0.00214 2.02275 A34 1.97611 -0.00003 0.00000 -0.00265 -0.00297 1.97315 A35 1.93165 -0.00009 0.00000 -0.00035 -0.00001 1.93164 A36 1.88294 -0.00001 0.00000 -0.00001 -0.00004 1.88290 A37 1.90951 0.00010 0.00000 0.00396 0.00377 1.91327 A38 1.91269 0.00002 0.00000 -0.00142 -0.00120 1.91149 A39 1.84622 0.00000 0.00000 0.00058 0.00059 1.84680 A40 1.97544 -0.00001 0.00000 -0.00193 -0.00165 1.97378 A41 1.91249 -0.00002 0.00000 0.00067 0.00038 1.91287 A42 1.90971 0.00008 0.00000 0.00197 0.00200 1.91170 A43 1.88881 0.00000 0.00000 -0.00245 -0.00250 1.88631 A44 1.92586 -0.00002 0.00000 0.00164 0.00155 1.92741 A45 1.84700 -0.00002 0.00000 0.00019 0.00029 1.84729 A46 1.00698 0.00004 0.00000 -0.00255 -0.00253 1.00446 A47 1.76099 -0.00008 0.00000 -0.01715 -0.01729 1.74369 A48 1.93608 0.00005 0.00000 0.02141 0.02148 1.95756 A49 1.08128 0.00002 0.00000 -0.00202 -0.00206 1.07922 A50 1.86425 -0.00010 0.00000 -0.02671 -0.02671 1.83753 A51 1.76041 0.00009 0.00000 0.02922 0.02929 1.78971 A52 2.12662 -0.00007 0.00000 -0.00295 -0.00311 2.12351 A53 2.13607 0.00005 0.00000 0.00316 0.00314 2.13921 A54 2.02013 0.00002 0.00000 -0.00018 0.00001 2.02013 A55 1.36321 0.00002 0.00000 -0.01106 -0.01141 1.35180 A56 1.72786 0.00001 0.00000 0.01651 0.01666 1.74453 D1 2.02809 0.00000 0.00000 -0.00175 -0.00173 2.02636 D2 -2.03365 0.00004 0.00000 -0.00134 -0.00134 -2.03500 D3 -0.00262 0.00001 0.00000 -0.00209 -0.00206 -0.00468 D4 -2.02928 0.00003 0.00000 0.00461 0.00459 -2.02470 D5 2.03279 -0.00006 0.00000 0.00419 0.00419 2.03698 D6 0.00153 0.00000 0.00000 0.00454 0.00450 0.00603 D7 0.02634 -0.00009 0.00000 -0.00562 -0.00632 0.02002 D8 -3.12896 -0.00002 0.00000 0.00002 -0.00057 -3.12952 D9 -3.12982 -0.00005 0.00000 -0.00129 -0.00145 -3.13127 D10 -0.00193 0.00003 0.00000 0.00435 0.00430 0.00237 D11 0.13520 -0.00009 0.00000 -0.01295 -0.01326 0.12194 D12 -3.02010 -0.00001 0.00000 -0.00731 -0.00750 -3.02760 D13 -0.49877 -0.00004 0.00000 -0.04165 -0.04237 -0.54115 D14 2.65762 -0.00008 0.00000 -0.04600 -0.04729 2.61033 D15 0.00018 -0.00002 0.00000 -0.00553 -0.00547 -0.00529 D16 3.13081 0.00002 0.00000 -0.00224 -0.00178 3.12903 D17 2.94916 0.00000 0.00000 0.01978 0.01919 2.96835 D18 1.33429 -0.00005 0.00000 -0.03144 -0.03170 1.30259 D19 -0.77635 -0.00001 0.00000 -0.03898 -0.03931 -0.81566 D20 -2.92618 -0.00001 0.00000 -0.03906 -0.03934 -2.96552 D21 -1.61938 -0.00002 0.00000 -0.05401 -0.05385 -1.67322 D22 2.55317 0.00001 0.00000 -0.06155 -0.06145 2.49172 D23 0.40334 0.00002 0.00000 -0.06162 -0.06148 0.34186 D24 -0.42826 0.00008 0.00000 0.06231 0.06248 -0.36578 D25 0.20547 0.00013 0.00000 0.04679 0.04606 0.25153 D26 2.72728 0.00000 0.00000 0.05654 0.05661 2.78389 D27 -2.92217 0.00005 0.00000 0.04102 0.04019 -2.88198 D28 0.00283 -0.00002 0.00000 -0.00126 -0.00126 0.00157 D29 3.13417 0.00003 0.00000 0.00291 0.00301 3.13718 D30 2.31048 0.00001 0.00000 0.00966 0.00983 2.32032 D31 0.25767 0.00005 0.00000 0.00129 0.00137 0.25904 D32 -1.86002 0.00002 0.00000 -0.00135 -0.00104 -1.86106 D33 2.04662 -0.00003 0.00000 0.00578 0.00608 2.05270 D34 -0.34023 -0.00005 0.00000 -0.00518 -0.00531 -0.34554 D35 -0.46039 -0.00002 0.00000 -0.06186 -0.06190 -0.52229 D36 1.59541 -0.00005 0.00000 -0.07003 -0.07019 1.52522 D37 -2.68638 -0.00005 0.00000 -0.07758 -0.07785 -2.76423 D38 -2.49228 -0.00006 0.00000 0.00482 0.00476 -2.48753 D39 -0.43649 -0.00009 0.00000 -0.00335 -0.00354 -0.44002 D40 1.56491 -0.00009 0.00000 -0.01090 -0.01119 1.55371 D41 -0.95184 0.00001 0.00000 -0.05025 -0.04994 -1.00178 D42 0.53947 0.00005 0.00000 -0.00571 -0.00585 0.53362 D43 -0.19392 0.00001 0.00000 -0.00450 -0.00442 -0.19834 D44 2.95076 -0.00003 0.00000 -0.00181 -0.00190 2.94886 D45 2.93700 0.00003 0.00000 -0.00689 -0.00673 2.93027 D46 -0.20150 -0.00001 0.00000 -0.00421 -0.00421 -0.20571 D47 -1.46729 0.00004 0.00000 0.01709 0.01731 -1.44998 D48 -1.65201 0.00009 0.00000 0.02761 0.02773 -1.62428 D49 -0.02629 0.00001 0.00000 -0.00626 -0.00616 -0.03245 D50 -3.13766 -0.00002 0.00000 -0.00779 -0.00770 3.13782 D51 1.68558 0.00002 0.00000 0.01962 0.01975 1.70533 D52 1.50086 0.00006 0.00000 0.03015 0.03017 1.53103 D53 3.12658 -0.00002 0.00000 -0.00373 -0.00372 3.12286 D54 0.01521 -0.00004 0.00000 -0.00526 -0.00526 0.00994 D55 1.96578 -0.00011 0.00000 0.04012 0.03985 2.00563 D56 -0.02753 -0.00005 0.00000 0.00350 0.00337 -0.02417 D57 -3.12850 -0.00004 0.00000 0.00219 0.00197 -3.12653 D58 -1.17908 -0.00007 0.00000 0.03729 0.03719 -1.14189 D59 3.11079 -0.00001 0.00000 0.00066 0.00071 3.11150 D60 0.00982 0.00000 0.00000 -0.00065 -0.00069 0.00913 D61 -1.11333 0.00005 0.00000 -0.00259 -0.00227 -1.11559 D62 1.03789 0.00010 0.00000 0.00040 0.00049 1.03838 D63 3.05009 0.00005 0.00000 0.00090 0.00116 3.05126 D64 0.42263 -0.00001 0.00000 0.00633 0.00626 0.42889 D65 2.57385 0.00004 0.00000 0.00932 0.00902 2.58287 D66 -1.69713 -0.00001 0.00000 0.00982 0.00969 -1.68744 D67 -2.75706 -0.00001 0.00000 0.00754 0.00754 -2.74952 D68 -0.60584 0.00004 0.00000 0.01053 0.01030 -0.59554 D69 1.40636 -0.00001 0.00000 0.01103 0.01097 1.41733 D70 -0.58900 0.00003 0.00000 -0.01586 -0.01573 -0.60473 D71 1.52086 0.00001 0.00000 -0.01981 -0.01975 1.50111 D72 -2.74453 0.00001 0.00000 -0.01809 -0.01806 -2.76259 D73 -2.75238 0.00009 0.00000 -0.01650 -0.01643 -2.76881 D74 -0.64252 0.00006 0.00000 -0.02045 -0.02045 -0.66297 D75 1.37528 0.00007 0.00000 -0.01873 -0.01877 1.35651 D76 1.51395 0.00002 0.00000 -0.01864 -0.01859 1.49536 D77 -2.65937 -0.00001 0.00000 -0.02259 -0.02261 -2.68198 D78 -0.64158 0.00000 0.00000 -0.02087 -0.02092 -0.66250 D79 -0.62137 -0.00008 0.00000 0.01992 0.01985 -0.60152 D80 1.56789 -0.00010 0.00000 0.01912 0.01874 1.58663 D81 -2.65641 -0.00003 0.00000 0.01978 0.01958 -2.63683 D82 1.44396 -0.00006 0.00000 0.00298 0.00280 1.44676 D83 1.59086 -0.00010 0.00000 -0.00114 -0.00134 1.58951 D84 0.42129 -0.00007 0.00000 0.01603 0.01591 0.43719 D85 -2.74864 -0.00005 0.00000 0.01752 0.01740 -2.73123 D86 -0.67926 -0.00002 0.00000 0.00512 0.00514 -0.67411 D87 -0.53236 -0.00007 0.00000 0.00100 0.00100 -0.53136 D88 -1.70193 -0.00003 0.00000 0.01816 0.01825 -1.68368 D89 1.41134 -0.00001 0.00000 0.01966 0.01975 1.43108 D90 -2.69261 0.00002 0.00000 0.00539 0.00538 -2.68723 D91 -2.54571 -0.00003 0.00000 0.00127 0.00123 -2.54448 D92 2.56790 0.00001 0.00000 0.01843 0.01848 2.58639 D93 -0.60202 0.00003 0.00000 0.01993 0.01998 -0.58204 D94 -1.70891 0.00013 0.00000 0.01489 0.01492 -1.69400 D95 0.45262 0.00010 0.00000 0.01134 0.01150 0.46412 D96 2.51694 0.00006 0.00000 0.01212 0.01221 2.52915 Item Value Threshold Converged? Maximum Force 0.000630 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.116072 0.001800 NO RMS Displacement 0.024083 0.001200 NO Predicted change in Energy=-1.499504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.910258 -0.033695 -0.326014 2 6 0 1.695452 0.531895 -0.159046 3 6 0 1.749233 -0.749046 -0.561640 4 1 0 4.480307 -0.292898 0.575167 5 1 0 0.927333 1.239967 0.069971 6 1 0 1.041158 -1.508941 -0.809504 7 1 0 4.494987 0.265559 -1.205040 8 8 0 3.080881 -1.175605 -0.690616 9 8 0 2.990666 1.048510 0.005152 10 6 0 -1.350917 0.682409 1.390579 11 6 0 -1.195089 -0.751806 1.135804 12 6 0 -1.949087 -1.367616 0.211505 13 6 0 -2.996651 -0.628080 -0.572820 14 6 0 -2.719872 0.885321 -0.672524 15 6 0 -2.076760 1.448837 0.561609 16 1 0 -0.865293 1.080533 2.278778 17 1 0 -0.452478 -1.279768 1.730076 18 1 0 -1.867506 -2.432267 0.008407 19 1 0 -3.098160 -1.055350 -1.589442 20 1 0 -2.046470 1.085389 -1.534601 21 1 0 -2.216181 2.514973 0.721922 22 1 0 -3.663341 1.420321 -0.895431 23 1 0 -3.977453 -0.794614 -0.074607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291972 0.000000 3 C 2.288509 1.343795 0.000000 4 H 1.097391 2.995791 2.993186 0.000000 5 H 3.267547 1.069496 2.242905 3.902374 0.000000 6 H 3.262185 2.239690 1.067824 3.901771 2.888413 7 H 1.097336 3.000405 2.997090 1.865804 3.911940 8 O 1.457655 2.262197 1.404234 2.083211 3.324342 9 O 1.458249 1.404076 2.256904 2.084064 2.073210 10 C 5.580274 3.421163 3.933339 5.968190 2.691709 11 C 5.358840 3.417566 3.398582 5.721453 3.099651 12 C 6.033257 4.126514 3.828571 6.528734 3.885011 13 C 6.936829 4.851039 4.747439 7.571995 4.393225 14 C 6.702484 4.459110 4.759869 7.401858 3.738874 15 C 6.231385 3.948381 4.553087 6.784464 3.051215 16 H 5.552687 3.577905 4.272128 5.776161 2.849168 17 H 4.981332 3.385928 3.221981 5.161404 3.317965 18 H 6.264785 4.637776 4.029763 6.722562 4.615216 19 H 7.194300 5.248247 4.964617 7.918334 4.922065 20 H 6.180262 4.024983 4.326565 6.996400 3.382610 21 H 6.717673 4.473207 5.293946 7.262825 3.454325 22 H 7.732904 5.481627 5.840679 8.450845 4.694552 23 H 7.928316 5.826544 5.747540 8.497507 5.312001 6 7 8 9 10 6 H 0.000000 7 H 3.903105 0.000000 8 O 2.070198 2.083574 0.000000 9 O 3.317349 2.083401 2.332149 0.000000 10 C 3.919745 6.409804 5.236833 4.571956 0.000000 11 C 3.059130 6.236308 4.668976 4.694684 1.464980 12 C 3.162909 6.797054 5.113831 5.502854 2.439390 13 C 4.139545 7.571191 6.103282 6.244435 2.877630 14 C 4.460560 7.260983 6.156012 5.752922 2.484271 15 C 4.511077 6.907174 5.920898 5.113581 1.342181 16 H 4.458410 6.444670 5.429526 4.476474 1.087765 17 H 2.955154 5.956538 4.284300 4.500164 2.184626 18 H 3.159404 7.016554 5.153093 5.976424 3.446516 19 H 4.236507 7.716763 6.245230 6.636471 3.866935 20 H 4.097530 6.600863 5.666933 5.267346 3.033622 21 H 5.398834 7.335722 6.608669 5.456696 2.134028 22 H 5.542586 8.245462 7.229475 6.724961 3.334315 23 H 5.122186 8.613019 7.095401 7.208200 3.350681 11 12 13 14 15 11 C 0.000000 12 C 1.342409 0.000000 13 C 2.486027 1.503154 0.000000 14 C 2.876665 2.539950 1.541729 0.000000 15 C 2.439236 2.841000 2.539037 1.501408 0.000000 16 H 2.184633 3.382552 3.948881 3.491097 2.133535 17 H 1.087830 2.133919 3.492971 3.949832 3.383621 18 H 2.132397 1.086916 2.206328 3.492361 3.925912 19 H 3.337781 2.159002 1.107423 2.179460 3.455608 20 H 3.351298 3.012574 2.182623 1.112059 2.127700 21 H 3.447575 3.925094 3.487732 2.203168 1.087100 22 H 3.864754 3.454934 2.178187 1.107270 2.154302 23 H 3.034548 2.127079 1.112620 2.182017 3.008401 16 17 18 19 20 16 H 0.000000 17 H 2.458152 0.000000 18 H 4.301021 2.508925 0.000000 19 H 4.950840 4.250788 2.442034 0.000000 20 H 3.992125 4.335077 3.845361 2.385754 0.000000 21 H 2.511239 4.304310 5.010576 4.343674 2.676642 22 H 4.245013 4.949081 4.345616 2.632494 1.770590 23 H 4.328989 3.989700 2.672205 1.770838 3.065076 21 22 23 21 H 0.000000 22 H 2.430714 0.000000 23 H 3.832742 2.382930 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.779380 0.094894 -0.070087 2 6 0 1.539431 0.563560 -0.197037 3 6 0 1.668948 -0.773202 -0.242593 4 1 0 4.289690 0.111329 0.901294 5 1 0 0.731491 1.264159 -0.211684 6 1 0 1.009005 -1.608678 -0.324472 7 1 0 4.416812 0.185433 -0.958699 8 8 0 3.020944 -1.145818 -0.170916 9 8 0 2.799460 1.174541 -0.094757 10 6 0 -1.617278 0.948210 1.064545 11 6 0 -1.391569 -0.492139 1.208129 12 6 0 -2.052090 -1.367895 0.434289 13 6 0 -3.064211 -0.916760 -0.581367 14 6 0 -2.835245 0.530777 -1.060052 15 6 0 -2.306420 1.431039 0.018883 16 1 0 -1.213717 1.590192 1.844435 17 1 0 -0.676799 -0.805526 1.965932 18 1 0 -1.917478 -2.442597 0.525299 19 1 0 -3.074365 -1.599553 -1.453190 20 1 0 -2.107146 0.534956 -1.900605 21 1 0 -2.495542 2.492864 -0.117306 22 1 0 -3.778084 0.937046 -1.474835 23 1 0 -4.072774 -1.000308 -0.119042 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2663728 0.4816534 0.4464622 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.6090769017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004566 0.000404 -0.001786 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.589999330204E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9984 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 -0.000056818 0.000165214 -0.000040701 2 6 0.001283786 0.000688347 0.000275668 3 6 -0.000736544 -0.001420926 -0.000788896 4 1 0.000016156 0.000048726 0.000009253 5 1 -0.000137110 0.000346337 0.000027888 6 1 -0.000173139 -0.000594544 0.000100048 7 1 -0.000000059 0.000027573 0.000000385 8 8 -0.000237605 0.000005567 -0.000068910 9 8 -0.000013147 0.000750187 0.000413553 10 6 0.000067689 0.000047863 0.000476087 11 6 -0.000023128 -0.000156552 0.000122300 12 6 -0.000473654 0.000536119 -0.000420689 13 6 0.000557635 0.000217458 0.000361835 14 6 -0.000131600 -0.000885153 -0.000433327 15 6 -0.000056698 0.000128058 -0.000091961 16 1 0.000006937 0.000002990 0.000035493 17 1 0.000006721 -0.000037856 0.000033057 18 1 -0.000186968 0.000078076 -0.000164138 19 1 0.000296619 0.000214702 0.000291374 20 1 -0.000160228 0.000000297 -0.000108918 21 1 0.000182744 -0.000004131 0.000059763 22 1 -0.000096572 -0.000170492 0.000017807 23 1 0.000064983 0.000012141 -0.000106971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001420926 RMS 0.000373656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001416744 RMS 0.000195958 Search for a saddle point. Step number 80 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 79 80 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00042 0.00008 0.00043 0.00234 0.00372 Eigenvalues --- 0.00549 0.00618 0.00864 0.00921 0.01046 Eigenvalues --- 0.01437 0.01475 0.01607 0.01639 0.01739 Eigenvalues --- 0.02156 0.02259 0.02409 0.02622 0.02919 Eigenvalues --- 0.03048 0.03303 0.03682 0.04004 0.04464 Eigenvalues --- 0.04668 0.05470 0.05600 0.05671 0.05764 Eigenvalues --- 0.06366 0.07263 0.08508 0.08567 0.08887 Eigenvalues --- 0.09959 0.10183 0.11192 0.13382 0.17869 Eigenvalues --- 0.20497 0.21426 0.22632 0.22920 0.23453 Eigenvalues --- 0.23931 0.25089 0.25357 0.26204 0.26468 Eigenvalues --- 0.26630 0.27595 0.28459 0.29143 0.29984 Eigenvalues --- 0.31402 0.32299 0.32748 0.39107 0.42098 Eigenvalues --- 0.57862 0.58810 0.67486 Eigenvectors required to have negative eigenvalues: R12 R14 D37 D36 D35 1 0.48447 -0.32382 0.25889 0.21490 0.20521 D19 A18 D20 A15 D18 1 0.18007 0.17508 0.17008 -0.15427 0.14627 RFO step: Lambda0=1.045515683D-05 Lambda=-5.75774714D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02989545 RMS(Int)= 0.00099453 Iteration 2 RMS(Cart)= 0.00116257 RMS(Int)= 0.00020839 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00020839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07377 0.00000 0.00000 -0.00002 -0.00002 2.07375 R2 2.07367 0.00001 0.00000 -0.00003 -0.00003 2.07363 R3 2.75457 0.00054 0.00000 0.00072 0.00077 2.75534 R4 2.75569 0.00007 0.00000 0.00031 0.00037 2.75606 R5 2.53940 0.00142 0.00000 0.00195 0.00190 2.54130 R6 2.02105 0.00024 0.00000 0.00156 0.00173 2.02279 R7 2.65332 -0.00003 0.00000 -0.00109 -0.00111 2.65221 R8 7.46136 0.00008 0.00000 -0.08672 -0.08690 7.37446 R9 2.01790 0.00027 0.00000 0.00141 0.00139 2.01928 R10 2.65362 -0.00018 0.00000 0.00027 0.00024 2.65386 R11 5.76596 -0.00011 0.00000 -0.06623 -0.06604 5.69992 R12 6.39221 0.00016 0.00000 -0.10691 -0.10671 6.28550 R13 5.97703 0.00024 0.00000 -0.06174 -0.06130 5.91574 R14 8.00584 -0.00041 0.00000 -0.21052 -0.21110 7.79474 R15 2.76841 0.00012 0.00000 0.00065 0.00059 2.76900 R16 2.53636 0.00028 0.00000 0.00038 0.00037 2.53672 R17 2.05558 0.00003 0.00000 -0.00011 -0.00011 2.05547 R18 2.53679 0.00018 0.00000 0.00000 -0.00008 2.53670 R19 2.05570 0.00004 0.00000 -0.00005 -0.00005 2.05565 R20 2.84055 -0.00060 0.00000 -0.00231 -0.00185 2.83870 R21 2.05397 -0.00006 0.00000 -0.00004 -0.00004 2.05393 R22 2.91345 -0.00082 0.00000 -0.00249 -0.00247 2.91098 R23 2.09273 -0.00028 0.00000 -0.00081 -0.00077 2.09195 R24 2.10255 -0.00011 0.00000 0.00003 0.00003 2.10257 R25 2.83725 0.00037 0.00000 0.00083 0.00077 2.83802 R26 2.10149 0.00003 0.00000 0.00000 -0.00014 2.10134 R27 2.09244 0.00000 0.00000 0.00016 0.00016 2.09259 R28 2.05432 -0.00002 0.00000 -0.00009 -0.00009 2.05423 A1 2.03246 0.00000 0.00000 0.00001 0.00001 2.03248 A2 1.89224 -0.00006 0.00000 0.00009 0.00007 1.89230 A3 1.89270 -0.00013 0.00000 -0.00048 -0.00050 1.89220 A4 1.89279 -0.00006 0.00000 -0.00041 -0.00040 1.89239 A5 1.89185 -0.00011 0.00000 0.00013 0.00013 1.89197 A6 1.85393 0.00041 0.00000 0.00074 0.00078 1.85471 A7 2.38037 -0.00032 0.00000 -0.00160 -0.00178 2.37859 A8 1.92714 0.00058 0.00000 0.00323 0.00326 1.93039 A9 1.89050 -0.00031 0.00000 -0.01699 -0.01721 1.87329 A10 1.97565 -0.00026 0.00000 -0.00168 -0.00153 1.97411 A11 2.45675 -0.00027 0.00000 0.01124 0.01123 2.46798 A12 2.37654 0.00022 0.00000 0.00400 0.00360 2.38015 A13 1.93374 -0.00065 0.00000 -0.00308 -0.00301 1.93073 A14 1.97288 0.00043 0.00000 -0.00095 -0.00063 1.97225 A15 2.09391 -0.00006 0.00000 -0.03720 -0.03747 2.05644 A16 0.66647 0.00005 0.00000 0.01161 0.01164 0.67811 A17 2.11785 -0.00018 0.00000 -0.00093 -0.00167 2.11618 A18 2.23246 -0.00022 0.00000 0.02978 0.03018 2.26264 A19 0.51746 -0.00006 0.00000 0.02205 0.02216 0.53962 A20 1.85316 0.00015 0.00000 0.00103 0.00095 1.85411 A21 1.85678 -0.00049 0.00000 -0.00191 -0.00197 1.85481 A22 2.10500 -0.00027 0.00000 -0.00069 -0.00074 2.10425 A23 2.04074 0.00013 0.00000 0.00015 0.00018 2.04092 A24 2.13738 0.00014 0.00000 0.00055 0.00058 2.13795 A25 2.10494 -0.00004 0.00000 -0.00096 -0.00103 2.10390 A26 2.04064 0.00004 0.00000 0.00048 0.00051 2.04116 A27 2.13759 0.00001 0.00000 0.00049 0.00053 2.13812 A28 1.27840 0.00008 0.00000 0.03230 0.03252 1.31091 A29 2.10879 -0.00001 0.00000 -0.05606 -0.05610 2.05269 A30 1.39484 0.00000 0.00000 0.01749 0.01760 1.41245 A31 2.12353 0.00008 0.00000 -0.00018 0.00009 2.12362 A32 2.13630 0.00004 0.00000 0.00194 0.00136 2.13766 A33 2.02275 -0.00013 0.00000 -0.00177 -0.00147 2.02128 A34 1.97315 0.00023 0.00000 0.00083 0.00042 1.97357 A35 1.93164 0.00004 0.00000 0.00025 0.00067 1.93231 A36 1.88290 -0.00003 0.00000 0.00010 0.00012 1.88302 A37 1.91327 -0.00019 0.00000 -0.00151 -0.00161 1.91166 A38 1.91149 -0.00007 0.00000 0.00031 0.00053 1.91202 A39 1.84680 0.00000 0.00000 0.00000 -0.00013 1.84667 A40 1.97378 -0.00002 0.00000 -0.00182 -0.00163 1.97215 A41 1.91287 0.00009 0.00000 -0.00019 -0.00018 1.91270 A42 1.91170 -0.00013 0.00000 -0.00052 -0.00058 1.91113 A43 1.88631 0.00000 0.00000 0.00241 0.00216 1.88847 A44 1.92741 0.00006 0.00000 0.00015 0.00017 1.92758 A45 1.84729 0.00000 0.00000 0.00014 0.00020 1.84749 A46 1.00446 0.00013 0.00000 0.02800 0.02798 1.03244 A47 1.74369 -0.00001 0.00000 -0.01625 -0.01642 1.72728 A48 1.95756 -0.00009 0.00000 -0.01114 -0.01105 1.94652 A49 1.07922 0.00014 0.00000 0.02822 0.02815 1.10737 A50 1.83753 0.00000 0.00000 -0.01023 -0.01029 1.82724 A51 1.78971 -0.00012 0.00000 -0.01823 -0.01818 1.77152 A52 2.12351 0.00000 0.00000 0.00036 0.00046 2.12397 A53 2.13921 -0.00008 0.00000 -0.00189 -0.00174 2.13747 A54 2.02013 0.00008 0.00000 0.00151 0.00127 2.02140 A55 1.35180 0.00008 0.00000 0.01835 0.01789 1.36969 A56 1.74453 -0.00002 0.00000 0.01005 0.01001 1.75453 D1 2.02636 0.00004 0.00000 0.00012 0.00013 2.02649 D2 -2.03500 -0.00004 0.00000 -0.00007 -0.00008 -2.03507 D3 -0.00468 0.00001 0.00000 0.00025 0.00028 -0.00440 D4 -2.02470 -0.00011 0.00000 -0.00204 -0.00206 -2.02676 D5 2.03698 0.00005 0.00000 -0.00182 -0.00183 2.03515 D6 0.00603 -0.00004 0.00000 -0.00178 -0.00182 0.00420 D7 0.02002 -0.00001 0.00000 0.00874 0.00838 0.02841 D8 -3.12952 -0.00005 0.00000 0.00370 0.00340 -3.12613 D9 -3.13127 0.00000 0.00000 0.00234 0.00225 -3.12902 D10 0.00237 -0.00004 0.00000 -0.00270 -0.00274 -0.00036 D11 0.12194 0.00003 0.00000 0.01725 0.01710 0.13904 D12 -3.02760 -0.00001 0.00000 0.01221 0.01211 -3.01549 D13 -0.54115 0.00007 0.00000 0.02644 0.02609 -0.51505 D14 2.61033 0.00005 0.00000 0.03294 0.03232 2.64265 D15 -0.00529 0.00005 0.00000 0.00276 0.00281 -0.00247 D16 3.12903 0.00006 0.00000 -0.00205 -0.00180 3.12722 D17 2.96835 0.00005 0.00000 -0.02308 -0.02346 2.94489 D18 1.30259 0.00006 0.00000 0.02751 0.02728 1.32987 D19 -0.81566 0.00007 0.00000 0.02183 0.02167 -0.79399 D20 -2.96552 0.00003 0.00000 0.03510 0.03481 -2.93071 D21 -1.67322 0.00000 0.00000 0.05187 0.05190 -1.62132 D22 2.49172 0.00002 0.00000 0.04619 0.04629 2.53800 D23 0.34186 -0.00002 0.00000 0.05946 0.05943 0.40128 D24 -0.36578 0.00009 0.00000 -0.06208 -0.06188 -0.42766 D25 0.25153 -0.00006 0.00000 -0.03591 -0.03640 0.21513 D26 2.78389 0.00014 0.00000 -0.05696 -0.05680 2.72709 D27 -2.88198 -0.00002 0.00000 -0.03079 -0.03132 -2.91331 D28 0.00157 0.00001 0.00000 0.00147 0.00147 0.00304 D29 3.13718 -0.00002 0.00000 -0.00230 -0.00224 3.13494 D30 2.32032 -0.00003 0.00000 -0.00653 -0.00650 2.31382 D31 0.25904 -0.00004 0.00000 -0.01233 -0.01231 0.24674 D32 -1.86106 -0.00007 0.00000 -0.00133 -0.00146 -1.86252 D33 2.05270 0.00001 0.00000 0.01513 0.01517 2.06787 D34 -0.34554 0.00001 0.00000 0.01501 0.01502 -0.33052 D35 -0.52229 -0.00025 0.00000 0.04944 0.04983 -0.47245 D36 1.52522 -0.00011 0.00000 0.06761 0.06707 1.59228 D37 -2.76423 -0.00026 0.00000 0.07147 0.07103 -2.69320 D38 -2.48753 -0.00011 0.00000 -0.01075 -0.01041 -2.49794 D39 -0.44002 0.00003 0.00000 0.00742 0.00682 -0.43320 D40 1.55371 -0.00013 0.00000 0.01127 0.01079 1.56450 D41 -1.00178 -0.00002 0.00000 0.04444 0.04439 -0.95739 D42 0.53362 -0.00008 0.00000 0.00778 0.00755 0.54117 D43 -0.19834 0.00003 0.00000 -0.00253 -0.00240 -0.20074 D44 2.94886 0.00007 0.00000 -0.00419 -0.00414 2.94473 D45 2.93027 -0.00001 0.00000 -0.00133 -0.00115 2.92912 D46 -0.20571 0.00003 0.00000 -0.00299 -0.00289 -0.20860 D47 -1.44998 -0.00006 0.00000 0.00500 0.00522 -1.44476 D48 -1.62428 -0.00007 0.00000 -0.00134 -0.00122 -1.62550 D49 -0.03245 0.00002 0.00000 0.00241 0.00243 -0.03002 D50 3.13782 -0.00005 0.00000 0.00278 0.00288 3.14070 D51 1.70533 -0.00001 0.00000 0.00374 0.00391 1.70924 D52 1.53103 -0.00002 0.00000 -0.00260 -0.00253 1.52850 D53 3.12286 0.00007 0.00000 0.00115 0.00112 3.12398 D54 0.00994 0.00000 0.00000 0.00152 0.00157 0.01151 D55 2.00563 0.00005 0.00000 -0.04941 -0.04923 1.95641 D56 -0.02417 0.00002 0.00000 -0.00095 -0.00112 -0.02529 D57 -3.12653 0.00010 0.00000 -0.00049 -0.00059 -3.12712 D58 -1.14189 0.00001 0.00000 -0.04765 -0.04739 -1.18928 D59 3.11150 -0.00002 0.00000 0.00081 0.00071 3.11221 D60 0.00913 0.00005 0.00000 0.00126 0.00125 0.01038 D61 -1.11559 -0.00006 0.00000 -0.00365 -0.00339 -1.11898 D62 1.03838 -0.00010 0.00000 -0.00483 -0.00468 1.03371 D63 3.05126 -0.00010 0.00000 -0.00464 -0.00440 3.04685 D64 0.42889 0.00009 0.00000 0.00487 0.00488 0.43377 D65 2.58287 0.00005 0.00000 0.00368 0.00358 2.58646 D66 -1.68744 0.00005 0.00000 0.00388 0.00386 -1.68358 D67 -2.74952 0.00003 0.00000 0.00452 0.00443 -2.74509 D68 -0.59554 -0.00002 0.00000 0.00333 0.00314 -0.59240 D69 1.41733 -0.00001 0.00000 0.00353 0.00342 1.42075 D70 -0.60473 -0.00006 0.00000 -0.00437 -0.00423 -0.60896 D71 1.50111 0.00000 0.00000 -0.00265 -0.00269 1.49842 D72 -2.76259 -0.00002 0.00000 -0.00289 -0.00287 -2.76546 D73 -2.76881 -0.00014 0.00000 -0.00415 -0.00419 -2.77300 D74 -0.66297 -0.00009 0.00000 -0.00242 -0.00265 -0.66562 D75 1.35651 -0.00010 0.00000 -0.00266 -0.00283 1.35368 D76 1.49536 0.00001 0.00000 -0.00347 -0.00342 1.49194 D77 -2.68198 0.00006 0.00000 -0.00175 -0.00188 -2.68387 D78 -0.66250 0.00005 0.00000 -0.00199 -0.00206 -0.66456 D79 -0.60152 -0.00001 0.00000 -0.02916 -0.02918 -0.63070 D80 1.58663 0.00018 0.00000 -0.02901 -0.02931 1.55732 D81 -2.63683 0.00000 0.00000 -0.02941 -0.02959 -2.66642 D82 1.44676 0.00012 0.00000 0.02397 0.02378 1.47053 D83 1.58951 0.00015 0.00000 0.02832 0.02816 1.61767 D84 0.43719 -0.00003 0.00000 0.00081 0.00079 0.43799 D85 -2.73123 0.00004 0.00000 0.00041 0.00033 -2.73090 D86 -0.67411 0.00001 0.00000 0.02370 0.02354 -0.65057 D87 -0.53136 0.00004 0.00000 0.02805 0.02792 -0.50344 D88 -1.68368 -0.00013 0.00000 0.00054 0.00055 -1.68312 D89 1.43108 -0.00007 0.00000 0.00014 0.00009 1.43117 D90 -2.68723 -0.00002 0.00000 0.02209 0.02198 -2.66526 D91 -2.54448 0.00001 0.00000 0.02644 0.02636 -2.51812 D92 2.58639 -0.00016 0.00000 -0.00107 -0.00101 2.58538 D93 -0.58204 -0.00010 0.00000 -0.00147 -0.00147 -0.58351 D94 -1.69400 -0.00009 0.00000 -0.01817 -0.01842 -1.71242 D95 0.46412 -0.00006 0.00000 -0.01898 -0.01915 0.44497 D96 2.52915 0.00001 0.00000 -0.01754 -0.01777 2.51138 Item Value Threshold Converged? Maximum Force 0.001417 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.121524 0.001800 NO RMS Displacement 0.030503 0.001200 NO Predicted change in Energy=-2.684979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.878957 -0.042255 -0.327204 2 6 0 1.674694 0.557559 -0.167718 3 6 0 1.707445 -0.715760 -0.599076 4 1 0 4.436450 -0.332661 0.572303 5 1 0 0.916315 1.273387 0.073606 6 1 0 0.989557 -1.458036 -0.873812 7 1 0 4.476497 0.267328 -1.193929 8 8 0 3.033281 -1.160948 -0.726342 9 8 0 2.975798 1.048184 0.022528 10 6 0 -1.350807 0.679140 1.410381 11 6 0 -1.196865 -0.757841 1.168592 12 6 0 -1.936994 -1.375604 0.234503 13 6 0 -2.966376 -0.636565 -0.572173 14 6 0 -2.678170 0.872694 -0.681615 15 6 0 -2.055571 1.442700 0.560523 16 1 0 -0.880960 1.081352 2.305129 17 1 0 -0.466818 -1.285030 1.778855 18 1 0 -1.858015 -2.441710 0.038243 19 1 0 -3.054716 -1.070973 -1.586551 20 1 0 -1.988078 1.059683 -1.533269 21 1 0 -2.190168 2.510957 0.710171 22 1 0 -3.614289 1.410926 -0.927007 23 1 0 -3.956148 -0.792499 -0.088449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289976 0.000000 3 C 2.289758 1.344799 0.000000 4 H 1.097382 2.994565 2.994389 0.000000 5 H 3.266314 1.070414 2.243901 3.901209 0.000000 6 H 3.263717 2.242900 1.068557 3.903689 2.891995 7 H 1.097319 2.997906 2.997993 1.865789 3.910715 8 O 1.458065 2.260771 1.404361 2.083608 3.323770 9 O 1.458446 1.403488 2.259781 2.083864 2.072389 10 C 5.557882 3.414504 3.916193 5.934514 2.698137 11 C 5.339798 3.429556 3.400211 5.680719 3.128963 12 C 5.993214 4.116210 3.796337 6.467041 3.896718 13 C 6.875450 4.809267 4.674569 7.496934 4.374956 14 C 6.630133 4.394409 4.665150 7.324139 3.694759 15 C 6.181568 3.902395 4.490424 6.730407 3.016267 16 H 5.554142 3.594538 4.285308 5.768620 2.871720 17 H 4.986556 3.430795 3.272009 5.138561 3.371414 18 H 6.229269 4.638757 4.012179 6.659850 4.636821 19 H 7.121801 5.199281 4.876419 7.830921 4.901146 20 H 6.090235 3.941162 4.204974 6.902653 3.326142 21 H 6.665532 4.418553 5.226587 7.212297 3.403973 22 H 7.656386 5.410924 5.740312 8.372719 4.641823 23 H 7.874564 5.790969 5.687083 8.431118 5.294813 6 7 8 9 10 6 H 0.000000 7 H 3.903601 0.000000 8 O 2.070462 2.083623 0.000000 9 O 3.321101 2.083650 2.333318 0.000000 10 C 3.906708 6.396053 5.212652 4.558711 0.000000 11 C 3.072804 6.230531 4.652677 4.688956 1.465290 12 C 3.130472 6.772924 5.066846 5.482263 2.438909 13 C 4.051569 7.523295 6.024503 6.204956 2.876050 14 C 4.349882 7.198486 6.062869 5.700349 2.485116 15 C 4.443466 6.864948 5.859302 5.075407 1.342377 16 H 4.478057 6.450457 5.434981 4.481736 1.087707 17 H 3.031106 5.973577 4.306054 4.514441 2.185217 18 H 3.147718 6.998798 5.113679 5.961993 3.446698 19 H 4.124799 7.659267 6.149127 6.591439 3.866239 20 H 3.954758 6.521787 5.549449 5.201991 3.035787 21 H 5.326590 7.287241 6.544530 5.412926 2.133161 22 H 5.424866 8.175566 7.130567 6.668017 3.335003 23 H 5.051707 8.570579 7.028142 7.173027 3.346642 11 12 13 14 15 11 C 0.000000 12 C 1.342365 0.000000 13 C 2.485185 1.502177 0.000000 14 C 2.876835 2.538397 1.540423 0.000000 15 C 2.439161 2.839576 2.536910 1.501813 0.000000 16 H 2.184982 3.382209 3.947033 3.492012 2.133995 17 H 1.087804 2.134161 3.492225 3.949654 3.383635 18 H 2.133125 1.086893 2.204455 3.489431 3.924340 19 H 3.337735 2.158319 1.107012 2.176818 3.453516 20 H 3.351040 3.009693 2.181291 1.111983 2.129606 21 H 3.447005 3.923737 3.486230 2.204341 1.087053 22 H 3.865104 3.453574 2.176675 1.107352 2.154845 23 H 3.032326 2.126334 1.112634 2.181271 3.004908 16 17 18 19 20 16 H 0.000000 17 H 2.459318 0.000000 18 H 4.301788 2.510591 0.000000 19 H 4.950040 4.250764 2.439461 0.000000 20 H 3.994932 4.333830 3.840094 2.383328 0.000000 21 H 2.510316 4.303666 5.009064 4.341958 2.679563 22 H 4.245752 4.949388 4.342696 2.628296 1.770731 23 H 4.324040 3.988087 2.671724 1.770434 3.064537 21 22 23 21 H 0.000000 22 H 2.432805 0.000000 23 H 3.830053 2.382253 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.753871 0.072643 -0.050040 2 6 0 1.525941 0.576711 -0.212008 3 6 0 1.633173 -0.762585 -0.269192 4 1 0 4.247450 0.070294 0.930072 5 1 0 0.728475 1.290494 -0.230688 6 1 0 0.963226 -1.588376 -0.374334 7 1 0 4.407919 0.162999 -0.926490 8 8 0 2.978406 -1.155424 -0.178335 9 8 0 2.791666 1.168274 -0.078700 10 6 0 -1.617195 0.968454 1.063168 11 6 0 -1.398995 -0.469511 1.241271 12 6 0 -2.042930 -1.358142 0.468208 13 6 0 -3.028290 -0.924316 -0.579358 14 6 0 -2.780478 0.509702 -1.084417 15 6 0 -2.276482 1.430981 -0.010788 16 1 0 -1.232593 1.625154 1.840299 17 1 0 -0.703089 -0.769630 2.021631 18 1 0 -1.914816 -2.431463 0.581807 19 1 0 -3.022290 -1.624793 -1.436547 20 1 0 -2.031506 0.491357 -1.906129 21 1 0 -2.456395 2.490640 -0.173387 22 1 0 -3.710906 0.909892 -1.532055 23 1 0 -4.047748 -0.992995 -0.138971 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2425096 0.4893861 0.4542325 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 343.2160219433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005641 0.001368 0.001190 Ang= 0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590296458051E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9984 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 -0.000005223 0.000037779 -0.000040771 2 6 -0.000038921 0.000014263 0.000401818 3 6 -0.000156702 0.000025366 -0.000673042 4 1 0.000008178 0.000006880 -0.000012375 5 1 0.000103141 0.000016135 -0.000133861 6 1 -0.000011647 -0.000148935 0.000389003 7 1 -0.000005925 0.000009837 -0.000000970 8 8 0.000016831 0.000021930 -0.000015469 9 8 0.000024911 0.000015294 0.000058890 10 6 -0.000018912 -0.000120640 0.000194162 11 6 -0.000010232 0.000019804 0.000166745 12 6 -0.000150381 0.000074856 -0.000188547 13 6 0.000015422 -0.000052363 0.000031187 14 6 -0.000006410 -0.000158591 -0.000061320 15 6 0.000166076 0.000193145 -0.000086971 16 1 0.000006767 0.000013109 0.000005870 17 1 -0.000014312 -0.000023640 0.000020010 18 1 -0.000031262 0.000007169 -0.000031839 19 1 0.000216201 -0.000066628 0.000062489 20 1 -0.000091139 0.000148153 -0.000003327 21 1 0.000028791 0.000007641 -0.000039021 22 1 -0.000035607 -0.000038253 0.000027127 23 1 -0.000009648 -0.000002309 -0.000069786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673042 RMS 0.000132005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156652 RMS 0.000040993 Search for a saddle point. Step number 81 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 78 79 80 81 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00008 0.00006 0.00038 0.00235 0.00372 Eigenvalues --- 0.00550 0.00621 0.00867 0.00928 0.01046 Eigenvalues --- 0.01445 0.01483 0.01608 0.01647 0.01741 Eigenvalues --- 0.02155 0.02260 0.02414 0.02624 0.02931 Eigenvalues --- 0.03074 0.03334 0.03704 0.04027 0.04509 Eigenvalues --- 0.04698 0.05526 0.05616 0.05673 0.05785 Eigenvalues --- 0.06463 0.07265 0.08519 0.08626 0.08891 Eigenvalues --- 0.09971 0.10191 0.11213 0.13476 0.17997 Eigenvalues --- 0.20542 0.21456 0.22737 0.22929 0.23504 Eigenvalues --- 0.23935 0.25092 0.25375 0.26214 0.26475 Eigenvalues --- 0.26635 0.27604 0.28472 0.29204 0.30056 Eigenvalues --- 0.31545 0.32323 0.32769 0.39153 0.42100 Eigenvalues --- 0.57968 0.58883 0.67576 Eigenvectors required to have negative eigenvalues: R14 D37 D36 D35 D26 1 -0.55384 0.26647 0.23270 0.20213 -0.17920 D23 D24 A29 D22 D55 1 0.17390 -0.16780 -0.15960 0.15639 -0.15371 RFO step: Lambda0=1.106359809D-05 Lambda=-2.14778036D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.748 Iteration 1 RMS(Cart)= 0.03257219 RMS(Int)= 0.00299241 Iteration 2 RMS(Cart)= 0.00299797 RMS(Int)= 0.00040690 Iteration 3 RMS(Cart)= 0.00000524 RMS(Int)= 0.00040687 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07375 -0.00001 0.00000 0.00002 0.00002 2.07377 R2 2.07363 0.00000 0.00000 -0.00004 -0.00004 2.07360 R3 2.75534 0.00004 0.00000 0.00016 0.00023 2.75557 R4 2.75606 -0.00002 0.00000 0.00017 0.00023 2.75629 R5 2.54130 0.00015 0.00000 0.00086 0.00125 2.54255 R6 2.02279 -0.00006 0.00000 0.00228 0.00364 2.02643 R7 2.65221 0.00001 0.00000 -0.00054 -0.00057 2.65164 R8 7.37446 -0.00004 0.00000 -0.03063 -0.03168 7.34278 R9 2.01928 -0.00004 0.00000 0.00023 0.00057 2.01985 R10 2.65386 0.00002 0.00000 0.00021 0.00019 2.65405 R11 5.69992 0.00003 0.00000 -0.08090 -0.07944 5.62048 R12 6.28550 0.00001 0.00000 -0.24076 -0.24100 6.04450 R13 5.91574 0.00009 0.00000 -0.00271 -0.00309 5.91264 R14 7.79474 -0.00016 0.00000 0.06357 0.06383 7.85857 R15 2.76900 -0.00001 0.00000 0.00017 0.00005 2.76904 R16 2.53672 0.00015 0.00000 -0.00007 -0.00027 2.53645 R17 2.05547 0.00001 0.00000 -0.00005 -0.00005 2.05541 R18 2.53670 0.00014 0.00000 0.00021 0.00032 2.53702 R19 2.05565 0.00001 0.00000 -0.00008 -0.00008 2.05557 R20 2.83870 -0.00009 0.00000 -0.00069 -0.00076 2.83795 R21 2.05393 0.00000 0.00000 -0.00015 -0.00015 2.05378 R22 2.91098 0.00004 0.00000 -0.00096 -0.00144 2.90954 R23 2.09195 -0.00004 0.00000 -0.00075 -0.00070 2.09125 R24 2.10257 -0.00002 0.00000 -0.00002 -0.00002 2.10256 R25 2.83802 0.00015 0.00000 0.00050 0.00050 2.83851 R26 2.10134 -0.00002 0.00000 -0.00075 -0.00139 2.09996 R27 2.09259 0.00001 0.00000 -0.00031 -0.00031 2.09228 R28 2.05423 0.00000 0.00000 -0.00025 -0.00025 2.05399 A1 2.03248 0.00000 0.00000 0.00004 0.00004 2.03252 A2 1.89230 -0.00001 0.00000 -0.00003 -0.00009 1.89221 A3 1.89220 -0.00001 0.00000 -0.00010 -0.00009 1.89211 A4 1.89239 0.00001 0.00000 -0.00003 0.00000 1.89238 A5 1.89197 -0.00001 0.00000 -0.00008 -0.00014 1.89184 A6 1.85471 0.00002 0.00000 0.00023 0.00031 1.85503 A7 2.37859 0.00000 0.00000 -0.00067 -0.00018 2.37841 A8 1.93039 0.00003 0.00000 0.00080 0.00079 1.93118 A9 1.87329 -0.00002 0.00000 0.03978 0.03885 1.91214 A10 1.97411 -0.00003 0.00000 -0.00017 -0.00065 1.97347 A11 2.46798 0.00000 0.00000 -0.04270 -0.04192 2.42606 A12 2.38015 0.00004 0.00000 0.00105 0.00093 2.38107 A13 1.93073 -0.00008 0.00000 -0.00084 -0.00088 1.92985 A14 1.97225 0.00004 0.00000 -0.00022 -0.00005 1.97220 A15 2.05644 -0.00003 0.00000 0.05664 0.05612 2.11255 A16 0.67811 0.00001 0.00000 0.02266 0.02265 0.70076 A17 2.11618 0.00001 0.00000 -0.02576 -0.02654 2.08964 A18 2.26264 -0.00001 0.00000 -0.06368 -0.06383 2.19881 A19 0.53962 -0.00001 0.00000 -0.00740 -0.00747 0.53215 A20 1.85411 0.00003 0.00000 0.00022 0.00021 1.85432 A21 1.85481 -0.00001 0.00000 -0.00041 -0.00043 1.85438 A22 2.10425 -0.00005 0.00000 -0.00072 -0.00104 2.10321 A23 2.04092 0.00003 0.00000 0.00023 0.00040 2.04131 A24 2.13795 0.00002 0.00000 0.00049 0.00065 2.13860 A25 2.10390 0.00003 0.00000 -0.00044 -0.00021 2.10369 A26 2.04116 0.00000 0.00000 0.00007 -0.00004 2.04111 A27 2.13812 -0.00003 0.00000 0.00037 0.00025 2.13837 A28 1.31091 0.00004 0.00000 0.00587 0.00515 1.31606 A29 2.05269 -0.00004 0.00000 0.03178 0.03182 2.08450 A30 1.41245 0.00001 0.00000 -0.03479 -0.03422 1.37823 A31 2.12362 0.00003 0.00000 -0.00061 -0.00057 2.12305 A32 2.13766 -0.00001 0.00000 0.00027 0.00001 2.13767 A33 2.02128 -0.00002 0.00000 0.00034 0.00057 2.02185 A34 1.97357 0.00000 0.00000 -0.00166 -0.00197 1.97159 A35 1.93231 -0.00003 0.00000 0.00079 0.00106 1.93337 A36 1.88302 0.00001 0.00000 0.00026 0.00017 1.88318 A37 1.91166 0.00004 0.00000 0.00001 -0.00035 1.91132 A38 1.91202 0.00000 0.00000 0.00039 0.00078 1.91280 A39 1.84667 -0.00001 0.00000 0.00035 0.00050 1.84717 A40 1.97215 0.00002 0.00000 -0.00200 -0.00161 1.97054 A41 1.91270 0.00003 0.00000 -0.00044 -0.00101 1.91169 A42 1.91113 -0.00002 0.00000 0.00063 0.00082 1.91195 A43 1.88847 -0.00003 0.00000 0.00002 0.00004 1.88851 A44 1.92758 0.00002 0.00000 0.00157 0.00143 1.92902 A45 1.84749 -0.00001 0.00000 0.00034 0.00042 1.84791 A46 1.03244 0.00007 0.00000 0.01297 0.01317 1.04561 A47 1.72728 -0.00003 0.00000 -0.03082 -0.03108 1.69620 A48 1.94652 -0.00001 0.00000 0.01772 0.01781 1.96433 A49 1.10737 0.00007 0.00000 0.02096 0.02111 1.12848 A50 1.82724 -0.00003 0.00000 -0.04960 -0.04990 1.77734 A51 1.77152 -0.00001 0.00000 0.02615 0.02651 1.79804 A52 2.12397 -0.00001 0.00000 -0.00074 -0.00070 2.12327 A53 2.13747 0.00001 0.00000 -0.00099 -0.00120 2.13627 A54 2.02140 0.00001 0.00000 0.00170 0.00187 2.02327 A55 1.36969 0.00005 0.00000 -0.00120 -0.00187 1.36782 A56 1.75453 0.00003 0.00000 0.02425 0.02435 1.77889 D1 2.02649 0.00002 0.00000 -0.00100 -0.00104 2.02545 D2 -2.03507 0.00001 0.00000 -0.00099 -0.00106 -2.03613 D3 -0.00440 0.00002 0.00000 -0.00098 -0.00105 -0.00546 D4 -2.02676 -0.00002 0.00000 0.00067 0.00059 -2.02616 D5 2.03515 -0.00001 0.00000 0.00074 0.00070 2.03585 D6 0.00420 -0.00002 0.00000 0.00070 0.00061 0.00481 D7 0.02841 -0.00007 0.00000 0.00394 0.00271 0.03112 D8 -3.12613 -0.00003 0.00000 0.00271 0.00196 -3.12417 D9 -3.12902 -0.00004 0.00000 0.00073 -0.00004 -3.12905 D10 -0.00036 0.00000 0.00000 -0.00051 -0.00079 -0.00116 D11 0.13904 -0.00006 0.00000 0.01648 0.01635 0.15539 D12 -3.01549 -0.00002 0.00000 0.01524 0.01559 -2.99990 D13 -0.51505 0.00001 0.00000 -0.04401 -0.04500 -0.56005 D14 2.64265 -0.00001 0.00000 -0.04074 -0.04221 2.60044 D15 -0.00247 0.00002 0.00000 -0.00014 0.00009 -0.00238 D16 3.12722 0.00004 0.00000 -0.00256 -0.00198 3.12525 D17 2.94489 0.00004 0.00000 -0.01154 -0.01162 2.93327 D18 1.32987 0.00001 0.00000 -0.05257 -0.05334 1.27653 D19 -0.79399 0.00002 0.00000 -0.06795 -0.06868 -0.86267 D20 -2.93071 0.00003 0.00000 -0.06018 -0.06072 -2.99144 D21 -1.62132 -0.00002 0.00000 -0.03907 -0.03926 -1.66057 D22 2.53800 -0.00001 0.00000 -0.05445 -0.05459 2.48341 D23 0.40128 0.00000 0.00000 -0.04668 -0.04664 0.35464 D24 -0.42766 0.00010 0.00000 0.04894 0.04899 -0.37867 D25 0.21513 0.00009 0.00000 0.03056 0.02996 0.24509 D26 2.72709 0.00005 0.00000 0.05020 0.04976 2.77685 D27 -2.91331 0.00005 0.00000 0.03182 0.03074 -2.88257 D28 0.00304 -0.00001 0.00000 0.00094 0.00115 0.00419 D29 3.13494 0.00002 0.00000 0.00002 0.00059 3.13553 D30 2.31382 0.00000 0.00000 0.01991 0.01986 2.33368 D31 0.24674 0.00001 0.00000 -0.00098 -0.00059 0.24614 D32 -1.86252 0.00001 0.00000 0.00550 0.00625 -1.85627 D33 2.06787 -0.00004 0.00000 -0.00902 -0.00802 2.05985 D34 -0.33052 -0.00003 0.00000 -0.00486 -0.00522 -0.33574 D35 -0.47245 -0.00010 0.00000 -0.08050 -0.08031 -0.55276 D36 1.59228 -0.00005 0.00000 -0.07918 -0.07869 1.51359 D37 -2.69320 -0.00006 0.00000 -0.09428 -0.09417 -2.78737 D38 -2.49794 -0.00006 0.00000 0.00249 0.00220 -2.49574 D39 -0.43320 -0.00001 0.00000 0.00381 0.00381 -0.42939 D40 1.56450 -0.00003 0.00000 -0.01129 -0.01167 1.55283 D41 -0.95739 -0.00002 0.00000 -0.06230 -0.06172 -1.01911 D42 0.54117 0.00001 0.00000 -0.01472 -0.01484 0.52633 D43 -0.20074 0.00002 0.00000 -0.00307 -0.00291 -0.20365 D44 2.94473 0.00000 0.00000 -0.00260 -0.00279 2.94194 D45 2.92912 0.00002 0.00000 -0.00286 -0.00253 2.92659 D46 -0.20860 0.00001 0.00000 -0.00238 -0.00240 -0.21101 D47 -1.44476 0.00001 0.00000 0.03056 0.03088 -1.41388 D48 -1.62550 0.00001 0.00000 0.04823 0.04850 -1.57700 D49 -0.03002 0.00003 0.00000 -0.00177 -0.00161 -0.03163 D50 3.14070 -0.00001 0.00000 -0.00023 0.00001 3.14070 D51 1.70924 0.00000 0.00000 0.03034 0.03048 1.73972 D52 1.52850 0.00001 0.00000 0.04800 0.04810 1.57660 D53 3.12398 0.00003 0.00000 -0.00200 -0.00201 3.12197 D54 0.01151 -0.00002 0.00000 -0.00045 -0.00039 0.01112 D55 1.95641 -0.00006 0.00000 0.04057 0.03996 1.99637 D56 -0.02529 -0.00003 0.00000 -0.00006 -0.00030 -0.02559 D57 -3.12712 -0.00001 0.00000 -0.00018 -0.00062 -3.12774 D58 -1.18928 -0.00004 0.00000 0.04007 0.03982 -1.14945 D59 3.11221 -0.00002 0.00000 -0.00056 -0.00043 3.11178 D60 0.01038 0.00001 0.00000 -0.00068 -0.00076 0.00962 D61 -1.11898 -0.00003 0.00000 -0.01918 -0.01855 -1.13753 D62 1.03371 0.00000 0.00000 -0.01979 -0.01965 1.01406 D63 3.04685 -0.00003 0.00000 -0.01880 -0.01839 3.02846 D64 0.43377 0.00001 0.00000 0.00735 0.00733 0.44110 D65 2.58646 0.00004 0.00000 0.00674 0.00623 2.59269 D66 -1.68358 0.00001 0.00000 0.00773 0.00749 -1.67609 D67 -2.74509 -0.00001 0.00000 0.00746 0.00763 -2.73746 D68 -0.59240 0.00001 0.00000 0.00685 0.00653 -0.58587 D69 1.42075 -0.00001 0.00000 0.00784 0.00779 1.42853 D70 -0.60896 0.00003 0.00000 -0.01107 -0.01086 -0.61982 D71 1.49842 0.00003 0.00000 -0.01268 -0.01258 1.48584 D72 -2.76546 0.00001 0.00000 -0.01216 -0.01219 -2.77765 D73 -2.77300 0.00004 0.00000 -0.01092 -0.01056 -2.78356 D74 -0.66562 0.00004 0.00000 -0.01253 -0.01229 -0.67791 D75 1.35368 0.00002 0.00000 -0.01201 -0.01189 1.34179 D76 1.49194 0.00004 0.00000 -0.01156 -0.01141 1.48053 D77 -2.68387 0.00003 0.00000 -0.01317 -0.01313 -2.69700 D78 -0.66456 0.00002 0.00000 -0.01266 -0.01274 -0.67730 D79 -0.63070 -0.00003 0.00000 0.02685 0.02666 -0.60404 D80 1.55732 -0.00002 0.00000 0.02529 0.02462 1.58194 D81 -2.66642 -0.00002 0.00000 0.02595 0.02564 -2.64078 D82 1.47053 0.00001 0.00000 0.00515 0.00477 1.47530 D83 1.61767 0.00001 0.00000 0.00571 0.00498 1.62265 D84 0.43799 -0.00006 0.00000 0.00885 0.00863 0.44661 D85 -2.73090 -0.00002 0.00000 0.00736 0.00707 -2.72384 D86 -0.65057 -0.00002 0.00000 0.00698 0.00705 -0.64352 D87 -0.50344 -0.00002 0.00000 0.00753 0.00726 -0.49617 D88 -1.68312 -0.00009 0.00000 0.01068 0.01091 -1.67221 D89 1.43117 -0.00005 0.00000 0.00919 0.00935 1.44052 D90 -2.66526 0.00001 0.00000 0.00571 0.00575 -2.65951 D91 -2.51812 0.00001 0.00000 0.00626 0.00596 -2.51216 D92 2.58538 -0.00006 0.00000 0.00940 0.00961 2.59499 D93 -0.58351 -0.00002 0.00000 0.00792 0.00805 -0.57546 D94 -1.71242 0.00000 0.00000 0.01606 0.01636 -1.69606 D95 0.44497 0.00003 0.00000 0.01332 0.01376 0.45873 D96 2.51138 0.00002 0.00000 0.01535 0.01568 2.52706 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.165163 0.001800 NO RMS Displacement 0.034264 0.001200 NO Predicted change in Energy=-4.685015D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.862136 -0.016102 -0.337197 2 6 0 1.640856 0.521515 -0.201128 3 6 0 1.712425 -0.769048 -0.574748 4 1 0 4.428217 -0.248578 0.573723 5 1 0 0.859509 1.224569 0.011293 6 1 0 1.018038 -1.545437 -0.814549 7 1 0 4.449889 0.272802 -1.217621 8 8 0 3.051691 -1.177396 -0.684878 9 8 0 2.925688 1.060649 -0.035391 10 6 0 -1.355995 0.672942 1.431632 11 6 0 -1.197745 -0.760616 1.172761 12 6 0 -1.928194 -1.366984 0.223470 13 6 0 -2.950498 -0.618146 -0.582426 14 6 0 -2.654909 0.890010 -0.675412 15 6 0 -2.050944 1.445991 0.582500 16 1 0 -0.897578 1.064049 2.337134 17 1 0 -0.472998 -1.294713 1.783257 18 1 0 -1.845624 -2.430152 0.013663 19 1 0 -3.034268 -1.041860 -1.601300 20 1 0 -1.949040 1.079332 -1.512537 21 1 0 -2.188249 2.511934 0.744722 22 1 0 -3.583861 1.434340 -0.933516 23 1 0 -3.943526 -0.775070 -0.105765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289461 0.000000 3 C 2.290112 1.345461 0.000000 4 H 1.097392 2.993797 2.994228 0.000000 5 H 3.267488 1.072339 2.246201 3.901560 0.000000 6 H 3.264295 2.244209 1.068858 3.903647 2.894837 7 H 1.097300 2.997630 2.998741 1.865804 3.912406 8 O 1.458185 2.260701 1.404461 2.083651 3.325621 9 O 1.458566 1.403185 2.260686 2.083912 2.073197 10 C 5.552695 3.416131 3.939555 5.919655 2.688887 11 C 5.332604 3.404274 3.394546 5.680887 3.085816 12 C 5.972197 4.060151 3.774756 6.463549 3.812145 13 C 6.843579 4.746024 4.665371 7.477881 4.273670 14 C 6.588422 4.337549 4.672923 7.281991 3.596474 15 C 6.160201 3.885630 4.517585 6.697102 2.974230 16 H 5.565397 3.630532 4.318728 5.761657 2.919359 17 H 4.992450 3.421235 3.257696 5.155510 3.355922 18 H 6.207194 4.573184 3.970542 6.665884 4.546948 19 H 7.085938 5.124588 4.864086 7.813367 4.785254 20 H 6.029193 3.862422 4.207408 6.839973 3.198609 21 H 6.645952 4.417968 5.265083 7.171282 3.388813 22 H 7.609353 5.354186 5.747546 8.324505 4.547550 23 H 7.845887 5.733720 5.675364 8.415758 5.203980 6 7 8 9 10 6 H 0.000000 7 H 3.904621 0.000000 8 O 2.070752 2.083710 0.000000 9 O 3.322333 2.083641 2.333785 0.000000 10 C 3.950008 6.394290 5.227912 4.542608 0.000000 11 C 3.078155 6.219136 4.656418 4.666833 1.465314 12 C 3.128835 6.741334 5.065599 5.433284 2.438927 13 C 4.082037 7.480842 6.029058 6.135728 2.875027 14 C 4.409229 7.152139 6.069559 5.619769 2.484740 15 C 4.507665 6.846726 5.875823 5.029627 1.342232 16 H 4.517976 6.469758 5.454664 4.499583 1.087679 17 H 3.005769 5.974713 4.304520 4.517331 2.185175 18 H 3.109536 6.960999 5.103043 5.912150 3.446674 19 H 4.158576 7.608427 6.156062 6.511044 3.867276 20 H 4.022456 6.456296 5.548437 5.093651 3.030675 21 H 5.401283 7.275259 6.565964 5.372817 2.132225 22 H 5.483676 8.122256 7.135373 6.581831 3.337221 23 H 5.070794 8.531335 7.030669 7.110620 3.340007 11 12 13 14 15 11 C 0.000000 12 C 1.342532 0.000000 13 C 2.484578 1.501777 0.000000 14 C 2.874654 2.535769 1.539660 0.000000 15 C 2.438335 2.838451 2.535136 1.502076 0.000000 16 H 2.185238 3.382258 3.945642 3.491982 2.134216 17 H 1.087760 2.134421 3.491734 3.946999 3.382779 18 H 2.133215 1.086813 2.204413 3.486150 3.923037 19 H 3.338762 2.158446 1.106641 2.175615 3.453305 20 H 3.340761 2.999769 2.179325 1.111248 2.129320 21 H 3.445853 3.922415 3.484214 2.205718 1.086923 22 H 3.866237 3.453587 2.176490 1.107188 2.155986 23 H 3.028886 2.126105 1.112625 2.181174 2.998114 16 17 18 19 20 16 H 0.000000 17 H 2.459838 0.000000 18 H 4.301947 2.510933 0.000000 19 H 4.950915 4.251971 2.438921 0.000000 20 H 3.990711 4.321695 3.828376 2.384335 0.000000 21 H 2.509578 4.302465 5.007600 4.341546 2.684174 22 H 4.248575 4.950359 4.341995 2.622890 1.770293 23 H 4.316007 3.985347 2.674837 1.770466 3.065255 21 22 23 21 H 0.000000 22 H 2.434220 0.000000 23 H 3.822135 2.386634 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.739164 0.118240 -0.056544 2 6 0 1.496107 0.546092 -0.221681 3 6 0 1.645465 -0.790894 -0.242322 4 1 0 4.235908 0.158489 0.921155 5 1 0 0.674698 1.234664 -0.254344 6 1 0 1.002151 -1.640812 -0.321341 7 1 0 4.386925 0.205586 -0.937931 8 8 0 3.003263 -1.137303 -0.148010 9 8 0 2.742240 1.181541 -0.110838 10 6 0 -1.629281 0.939407 1.100136 11 6 0 -1.397889 -0.501391 1.233189 12 6 0 -2.024520 -1.370394 0.424142 13 6 0 -3.003169 -0.911274 -0.618350 14 6 0 -2.756148 0.537392 -1.077589 15 6 0 -2.279221 1.429396 0.032861 16 1 0 -1.262076 1.574055 1.903520 17 1 0 -0.707220 -0.819985 2.010812 18 1 0 -1.886086 -2.445453 0.503193 19 1 0 -2.986680 -1.585124 -1.496022 20 1 0 -1.990710 0.546366 -1.883130 21 1 0 -2.468322 2.491883 -0.096615 22 1 0 -3.679764 0.944270 -1.532836 23 1 0 -4.025893 -0.997273 -0.188728 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2338431 0.4932344 0.4577209 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 343.5608292133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.007435 0.000804 -0.002408 Ang= -0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590305153076E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9984 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 -0.000011973 0.000002747 -0.000061641 2 6 -0.000765685 -0.000181075 0.000446943 3 6 -0.000123238 0.000829259 -0.000473498 4 1 0.000006415 0.000006637 -0.000021316 5 1 0.000697130 -0.000592520 -0.000350508 6 1 0.000160635 0.000113804 0.000433519 7 1 -0.000010029 -0.000006091 -0.000005454 8 8 0.000051168 0.000071430 0.000014082 9 8 -0.000014604 -0.000230476 -0.000036059 10 6 0.000022564 -0.000358746 0.000288996 11 6 -0.000059405 -0.000147806 0.000166390 12 6 0.000147426 -0.000124169 0.000092272 13 6 -0.000186464 -0.000228946 0.000026103 14 6 -0.000095489 0.000211283 0.000269250 15 6 0.000151801 0.000474886 -0.000217178 16 1 -0.000001173 0.000017340 -0.000000903 17 1 -0.000012190 -0.000038456 0.000017674 18 1 -0.000054070 -0.000026203 -0.000011351 19 1 0.000172828 -0.000224404 -0.000092155 20 1 0.000140749 0.000344282 -0.000324836 21 1 -0.000086587 0.000072929 -0.000160459 22 1 -0.000068070 0.000015623 0.000084790 23 1 -0.000061740 -0.000001329 -0.000084660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829259 RMS 0.000247339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000656878 RMS 0.000114900 Search for a saddle point. Step number 82 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 80 81 82 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00026 0.00005 0.00039 0.00231 0.00369 Eigenvalues --- 0.00551 0.00623 0.00866 0.00926 0.01045 Eigenvalues --- 0.01447 0.01479 0.01615 0.01647 0.01745 Eigenvalues --- 0.02157 0.02260 0.02413 0.02626 0.02923 Eigenvalues --- 0.03053 0.03326 0.03718 0.04032 0.04496 Eigenvalues --- 0.04725 0.05517 0.05606 0.05672 0.05776 Eigenvalues --- 0.06473 0.07265 0.08521 0.08598 0.08891 Eigenvalues --- 0.09974 0.10190 0.11200 0.13486 0.17862 Eigenvalues --- 0.20563 0.21410 0.22728 0.22943 0.23524 Eigenvalues --- 0.23936 0.25092 0.25377 0.26213 0.26472 Eigenvalues --- 0.26639 0.27605 0.28472 0.29220 0.30011 Eigenvalues --- 0.31565 0.32319 0.32772 0.39121 0.42095 Eigenvalues --- 0.57991 0.58872 0.67588 Eigenvectors required to have negative eigenvalues: R12 R14 R8 R11 R13 1 0.59575 0.52104 0.26749 0.25587 0.18983 A29 D23 D26 D17 A49 1 0.11238 -0.10341 0.10268 0.09911 -0.09480 RFO step: Lambda0=2.802383057D-05 Lambda=-2.51518963D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.890 Iteration 1 RMS(Cart)= 0.02418315 RMS(Int)= 0.00275427 Iteration 2 RMS(Cart)= 0.00245111 RMS(Int)= 0.00014602 Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.00014597 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07377 -0.00002 0.00000 -0.00002 -0.00002 2.07375 R2 2.07360 0.00000 0.00000 0.00002 0.00002 2.07362 R3 2.75557 -0.00018 0.00000 0.00012 0.00009 2.75566 R4 2.75629 -0.00012 0.00000 0.00005 0.00004 2.75633 R5 2.54255 -0.00062 0.00000 -0.00015 -0.00001 2.54255 R6 2.02643 -0.00066 0.00000 -0.00189 -0.00143 2.02500 R7 2.65164 -0.00002 0.00000 -0.00013 -0.00010 2.65153 R8 7.34278 -0.00022 0.00000 0.07384 0.07342 7.41620 R9 2.01985 -0.00019 0.00000 -0.00032 -0.00026 2.01958 R10 2.65405 0.00005 0.00000 -0.00007 -0.00008 2.65397 R11 5.62048 0.00029 0.00000 0.09236 0.09302 5.71350 R12 6.04450 -0.00004 0.00000 0.24211 0.24187 6.28636 R13 5.91264 0.00004 0.00000 0.04063 0.04053 5.95318 R14 7.85857 -0.00007 0.00000 0.07721 0.07727 7.93584 R15 2.76904 0.00005 0.00000 0.00014 0.00013 2.76917 R16 2.53645 0.00046 0.00000 0.00025 0.00015 2.53660 R17 2.05541 0.00000 0.00000 -0.00001 -0.00001 2.05540 R18 2.53702 0.00001 0.00000 -0.00008 0.00002 2.53704 R19 2.05557 0.00002 0.00000 -0.00001 -0.00001 2.05555 R20 2.83795 0.00022 0.00000 -0.00031 -0.00033 2.83762 R21 2.05378 0.00002 0.00000 0.00008 0.00008 2.05386 R22 2.90954 0.00055 0.00000 0.00016 0.00005 2.90958 R23 2.09125 0.00014 0.00000 0.00015 0.00016 2.09141 R24 2.10256 0.00002 0.00000 0.00005 0.00005 2.10260 R25 2.83851 0.00005 0.00000 0.00000 0.00005 2.83857 R26 2.09996 0.00034 0.00000 0.00097 0.00088 2.10084 R27 2.09228 0.00005 0.00000 0.00026 0.00026 2.09254 R28 2.05399 0.00006 0.00000 0.00013 0.00013 2.05412 A1 2.03252 -0.00001 0.00000 0.00001 0.00001 2.03252 A2 1.89221 0.00003 0.00000 0.00005 0.00004 1.89225 A3 1.89211 0.00003 0.00000 -0.00020 -0.00016 1.89195 A4 1.89238 0.00004 0.00000 -0.00009 -0.00008 1.89230 A5 1.89184 0.00005 0.00000 0.00018 0.00015 1.89198 A6 1.85503 -0.00017 0.00000 0.00007 0.00006 1.85509 A7 2.37841 0.00008 0.00000 -0.00068 -0.00063 2.37779 A8 1.93118 -0.00008 0.00000 0.00062 0.00049 1.93167 A9 1.91214 0.00010 0.00000 -0.02066 -0.02093 1.89121 A10 1.97347 0.00000 0.00000 0.00008 0.00016 1.97363 A11 2.42606 -0.00001 0.00000 0.02525 0.02514 2.45120 A12 2.38107 0.00006 0.00000 0.00044 0.00044 2.38151 A13 1.92985 0.00012 0.00000 -0.00043 -0.00038 1.92946 A14 1.97220 -0.00017 0.00000 -0.00002 -0.00008 1.97213 A15 2.11255 0.00006 0.00000 -0.02800 -0.02794 2.08462 A16 0.70076 0.00004 0.00000 -0.02316 -0.02293 0.67783 A17 2.08964 0.00004 0.00000 0.01989 0.01980 2.10944 A18 2.19881 0.00002 0.00000 0.02762 0.02747 2.22628 A19 0.53215 0.00005 0.00000 -0.00768 -0.00764 0.52451 A20 1.85432 0.00000 0.00000 0.00016 0.00016 1.85448 A21 1.85438 0.00013 0.00000 -0.00041 -0.00032 1.85406 A22 2.10321 0.00005 0.00000 0.00060 0.00035 2.10356 A23 2.04131 -0.00001 0.00000 -0.00024 -0.00012 2.04119 A24 2.13860 -0.00004 0.00000 -0.00036 -0.00024 2.13837 A25 2.10369 0.00003 0.00000 -0.00010 -0.00012 2.10358 A26 2.04111 0.00001 0.00000 0.00007 0.00008 2.04119 A27 2.13837 -0.00004 0.00000 0.00003 0.00004 2.13841 A28 1.31606 0.00000 0.00000 -0.02043 -0.02057 1.29549 A29 2.08450 -0.00012 0.00000 0.00817 0.00813 2.09264 A30 1.37823 0.00012 0.00000 0.01499 0.01509 1.39332 A31 2.12305 0.00006 0.00000 0.00012 0.00028 2.12332 A32 2.13767 -0.00002 0.00000 0.00082 0.00084 2.13851 A33 2.02185 -0.00004 0.00000 -0.00096 -0.00114 2.02070 A34 1.97159 -0.00005 0.00000 0.00159 0.00147 1.97306 A35 1.93337 -0.00004 0.00000 -0.00036 -0.00028 1.93309 A36 1.88318 0.00000 0.00000 -0.00006 -0.00006 1.88312 A37 1.91132 0.00007 0.00000 -0.00039 -0.00046 1.91085 A38 1.91280 0.00005 0.00000 -0.00046 -0.00035 1.91245 A39 1.84717 -0.00002 0.00000 -0.00045 -0.00044 1.84674 A40 1.97054 0.00000 0.00000 0.00057 0.00049 1.97103 A41 1.91169 0.00000 0.00000 0.00043 0.00039 1.91208 A42 1.91195 0.00005 0.00000 -0.00080 -0.00071 1.91124 A43 1.88851 -0.00001 0.00000 0.00095 0.00100 1.88951 A44 1.92902 -0.00002 0.00000 -0.00090 -0.00086 1.92816 A45 1.84791 -0.00002 0.00000 -0.00027 -0.00033 1.84757 A46 1.04561 0.00008 0.00000 -0.02192 -0.02184 1.02377 A47 1.69620 -0.00004 0.00000 0.03077 0.03076 1.72696 A48 1.96433 0.00002 0.00000 -0.01025 -0.01030 1.95403 A49 1.12848 0.00005 0.00000 -0.03091 -0.03072 1.09776 A50 1.77734 -0.00008 0.00000 0.04395 0.04371 1.82105 A51 1.79804 0.00008 0.00000 -0.01258 -0.01250 1.78554 A52 2.12327 -0.00006 0.00000 0.00039 0.00068 2.12395 A53 2.13627 0.00010 0.00000 0.00014 -0.00012 2.13614 A54 2.02327 -0.00004 0.00000 -0.00051 -0.00055 2.02272 A55 1.36782 0.00001 0.00000 -0.00993 -0.01005 1.35777 A56 1.77889 -0.00001 0.00000 -0.02516 -0.02525 1.75364 D1 2.02545 0.00000 0.00000 0.00138 0.00134 2.02679 D2 -2.03613 0.00004 0.00000 0.00136 0.00132 -2.03481 D3 -0.00546 0.00003 0.00000 0.00156 0.00148 -0.00397 D4 -2.02616 0.00000 0.00000 -0.00164 -0.00166 -2.02782 D5 2.03585 -0.00005 0.00000 -0.00163 -0.00165 2.03419 D6 0.00481 -0.00003 0.00000 -0.00165 -0.00166 0.00314 D7 0.03112 -0.00012 0.00000 -0.00045 -0.00055 0.03057 D8 -3.12417 -0.00006 0.00000 -0.00217 -0.00210 -3.12627 D9 -3.12905 -0.00007 0.00000 0.00157 0.00123 -3.12783 D10 -0.00116 0.00000 0.00000 -0.00015 -0.00032 -0.00147 D11 0.15539 -0.00009 0.00000 -0.02783 -0.02759 0.12780 D12 -2.99990 -0.00003 0.00000 -0.02956 -0.02913 -3.02903 D13 -0.56005 -0.00005 0.00000 0.00484 0.00487 -0.55519 D14 2.60044 -0.00010 0.00000 0.00278 0.00306 2.60349 D15 -0.00238 0.00002 0.00000 0.00115 0.00126 -0.00113 D16 3.12525 0.00006 0.00000 0.00265 0.00258 3.12783 D17 2.93327 0.00006 0.00000 0.03626 0.03680 2.97006 D18 1.27653 -0.00006 0.00000 0.02629 0.02607 1.30260 D19 -0.86267 0.00000 0.00000 0.03968 0.03961 -0.82307 D20 -2.99144 0.00007 0.00000 0.02697 0.02698 -2.96446 D21 -1.66057 -0.00009 0.00000 -0.01013 -0.01047 -1.67104 D22 2.48341 -0.00003 0.00000 0.00326 0.00307 2.48648 D23 0.35464 0.00004 0.00000 -0.00945 -0.00956 0.34509 D24 -0.37867 0.00004 0.00000 0.00568 0.00569 -0.37299 D25 0.24509 0.00012 0.00000 0.00427 0.00433 0.24943 D26 2.77685 -0.00003 0.00000 0.00744 0.00726 2.78411 D27 -2.88257 0.00005 0.00000 0.00602 0.00590 -2.87666 D28 0.00419 -0.00001 0.00000 -0.00091 -0.00076 0.00343 D29 3.13553 0.00004 0.00000 -0.00220 -0.00191 3.13362 D30 2.33368 0.00003 0.00000 -0.01223 -0.01252 2.32116 D31 0.24614 0.00007 0.00000 0.00518 0.00546 0.25160 D32 -1.85627 0.00011 0.00000 -0.00670 -0.00637 -1.86264 D33 2.05985 0.00000 0.00000 0.01110 0.01148 2.07133 D34 -0.33574 -0.00005 0.00000 -0.00197 -0.00207 -0.33781 D35 -0.55276 -0.00010 0.00000 0.02601 0.02608 -0.52668 D36 1.51359 -0.00004 0.00000 0.01599 0.01607 1.52966 D37 -2.78737 -0.00002 0.00000 0.02311 0.02328 -2.76409 D38 -2.49574 -0.00008 0.00000 0.00301 0.00300 -2.49274 D39 -0.42939 -0.00002 0.00000 -0.00701 -0.00701 -0.43640 D40 1.55283 -0.00001 0.00000 0.00011 0.00020 1.55304 D41 -1.01911 -0.00001 0.00000 0.01855 0.01878 -1.00032 D42 0.52633 0.00007 0.00000 0.00730 0.00730 0.53363 D43 -0.20365 0.00000 0.00000 0.00128 0.00129 -0.20236 D44 2.94194 -0.00006 0.00000 0.00159 0.00156 2.94350 D45 2.92659 0.00004 0.00000 0.00097 0.00098 2.92757 D46 -0.21101 -0.00003 0.00000 0.00128 0.00125 -0.20976 D47 -1.41388 0.00002 0.00000 -0.02380 -0.02383 -1.43771 D48 -1.57700 0.00009 0.00000 -0.03437 -0.03441 -1.61141 D49 -0.03163 0.00006 0.00000 0.00194 0.00197 -0.02966 D50 3.14070 0.00000 0.00000 0.00145 0.00148 -3.14100 D51 1.73972 -0.00002 0.00000 -0.02348 -0.02351 1.71621 D52 1.57660 0.00005 0.00000 -0.03405 -0.03408 1.54251 D53 3.12197 0.00002 0.00000 0.00226 0.00229 3.12426 D54 0.01112 -0.00004 0.00000 0.00178 0.00181 0.01292 D55 1.99637 -0.00022 0.00000 -0.00238 -0.00244 1.99393 D56 -0.02559 -0.00007 0.00000 -0.00056 -0.00061 -0.02620 D57 -3.12774 -0.00005 0.00000 0.00032 0.00024 -3.12750 D58 -1.14945 -0.00015 0.00000 -0.00270 -0.00272 -1.15217 D59 3.11178 0.00000 0.00000 -0.00089 -0.00089 3.11089 D60 0.00962 0.00002 0.00000 0.00000 -0.00004 0.00958 D61 -1.13753 0.00006 0.00000 0.01870 0.01890 -1.11863 D62 1.01406 0.00008 0.00000 0.01908 0.01916 1.03321 D63 3.02846 0.00004 0.00000 0.01831 0.01845 3.04691 D64 0.44110 0.00001 0.00000 -0.00283 -0.00278 0.43832 D65 2.59269 0.00003 0.00000 -0.00245 -0.00252 2.59016 D66 -1.67609 -0.00001 0.00000 -0.00322 -0.00323 -1.67933 D67 -2.73746 0.00000 0.00000 -0.00362 -0.00353 -2.74099 D68 -0.58587 0.00001 0.00000 -0.00324 -0.00328 -0.58915 D69 1.42853 -0.00003 0.00000 -0.00401 -0.00398 1.42455 D70 -0.61982 0.00007 0.00000 0.00552 0.00559 -0.61423 D71 1.48584 0.00004 0.00000 0.00740 0.00745 1.49329 D72 -2.77765 0.00005 0.00000 0.00688 0.00687 -2.77077 D73 -2.78356 0.00011 0.00000 0.00514 0.00525 -2.77831 D74 -0.67791 0.00008 0.00000 0.00703 0.00712 -0.67079 D75 1.34179 0.00009 0.00000 0.00650 0.00654 1.34833 D76 1.48053 0.00006 0.00000 0.00617 0.00623 1.48677 D77 -2.69700 0.00004 0.00000 0.00805 0.00810 -2.68889 D78 -0.67730 0.00005 0.00000 0.00753 0.00752 -0.66978 D79 -0.60404 -0.00009 0.00000 -0.00439 -0.00430 -0.60834 D80 1.58194 -0.00014 0.00000 -0.00288 -0.00295 1.57899 D81 -2.64078 -0.00006 0.00000 -0.00387 -0.00384 -2.64462 D82 1.47530 -0.00003 0.00000 -0.01201 -0.01218 1.46312 D83 1.62265 -0.00009 0.00000 -0.01633 -0.01664 1.60601 D84 0.44661 -0.00011 0.00000 -0.00551 -0.00552 0.44109 D85 -2.72384 -0.00005 0.00000 -0.00505 -0.00506 -2.72890 D86 -0.64352 -0.00001 0.00000 -0.01358 -0.01368 -0.65720 D87 -0.49617 -0.00007 0.00000 -0.01790 -0.01814 -0.51432 D88 -1.67221 -0.00009 0.00000 -0.00708 -0.00702 -1.67924 D89 1.44052 -0.00004 0.00000 -0.00662 -0.00656 1.43396 D90 -2.65951 0.00003 0.00000 -0.01331 -0.01339 -2.67289 D91 -2.51216 -0.00003 0.00000 -0.01764 -0.01785 -2.53000 D92 2.59499 -0.00005 0.00000 -0.00682 -0.00673 2.58826 D93 -0.57546 0.00000 0.00000 -0.00635 -0.00627 -0.58173 D94 -1.69606 0.00012 0.00000 -0.00409 -0.00404 -1.70010 D95 0.45873 0.00010 0.00000 -0.00251 -0.00255 0.45618 D96 2.52706 0.00007 0.00000 -0.00322 -0.00323 2.52383 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.111474 0.001800 NO RMS Displacement 0.026147 0.001200 NO Predicted change in Energy= 2.263669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.893323 -0.026878 -0.337161 2 6 0 1.680165 0.531903 -0.164059 3 6 0 1.732654 -0.751041 -0.566005 4 1 0 4.467826 -0.284990 0.561486 5 1 0 0.909450 1.238569 0.070283 6 1 0 1.027181 -1.513987 -0.815761 7 1 0 4.473488 0.274534 -1.218441 8 8 0 3.065933 -1.171642 -0.699623 9 8 0 2.972591 1.053136 -0.000573 10 6 0 -1.357599 0.678135 1.408767 11 6 0 -1.201712 -0.756755 1.155517 12 6 0 -1.944588 -1.368670 0.219504 13 6 0 -2.978831 -0.625426 -0.575944 14 6 0 -2.690533 0.883527 -0.678780 15 6 0 -2.065852 1.446205 0.566003 16 1 0 -0.886391 1.074538 2.305348 17 1 0 -0.468502 -1.287115 1.759112 18 1 0 -1.864898 -2.432896 0.013760 19 1 0 -3.074066 -1.053146 -1.592227 20 1 0 -2.001936 1.073572 -1.530617 21 1 0 -2.200441 2.513193 0.724054 22 1 0 -3.626781 1.423221 -0.920312 23 1 0 -3.965463 -0.783958 -0.086644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289163 0.000000 3 C 2.290255 1.345459 0.000000 4 H 1.097380 2.994125 2.994930 0.000000 5 H 3.266628 1.071585 2.245233 3.901865 0.000000 6 H 3.264249 2.244275 1.068718 3.904521 2.894045 7 H 1.097313 2.996768 2.998274 1.865808 3.910568 8 O 1.458230 2.260364 1.404419 2.083711 3.324498 9 O 1.458584 1.403131 2.261019 2.083799 2.072669 10 C 5.578305 3.423913 3.935980 5.964988 2.691680 11 C 5.359122 3.421569 3.402084 5.720061 3.100977 12 C 6.015935 4.110733 3.810590 6.512324 3.868526 13 C 6.902302 4.818226 4.713170 7.540713 4.360139 14 C 6.655275 4.414926 4.716897 7.358383 3.694188 15 C 6.204630 3.924484 4.531885 6.759142 3.023454 16 H 5.571502 3.602726 4.293810 5.792841 2.871840 17 H 5.000807 3.409425 3.246326 5.177442 3.336162 18 H 6.250533 4.624837 4.013371 6.709463 4.602157 19 H 7.153525 5.211023 4.924324 7.880907 4.887157 20 H 6.114687 3.964688 4.266949 6.934003 3.326600 21 H 6.686710 4.446724 5.271500 7.233397 3.423960 22 H 7.680808 5.434155 5.794523 8.404545 4.646802 23 H 7.899142 5.797465 5.718340 8.472864 5.280154 6 7 8 9 10 6 H 0.000000 7 H 3.903587 0.000000 8 O 2.070556 2.083700 0.000000 9 O 3.322540 2.083775 2.333885 0.000000 10 C 3.929516 6.408331 5.237807 4.569181 0.000000 11 C 3.070391 6.237558 4.671881 4.694364 1.465382 12 C 3.150285 6.779344 5.097934 5.485638 2.438916 13 C 4.110375 7.533910 6.070653 6.210318 2.875194 14 C 4.425860 7.210084 6.112369 5.706111 2.485307 15 C 4.498762 6.878955 5.898317 5.085412 1.342314 16 H 4.483697 6.464163 5.449407 4.495494 1.087672 17 H 2.986387 5.977277 4.307081 4.518228 2.185278 18 H 3.145888 7.001688 5.139336 5.962711 3.447014 19 H 4.199464 7.672550 6.205673 6.597867 3.866466 20 H 4.047472 6.532001 5.604893 5.204552 3.035048 21 H 5.385791 7.302480 6.583278 5.423754 2.132288 22 H 5.504315 8.186741 7.181535 6.673425 3.336008 23 H 5.098142 8.580051 7.068704 7.177668 3.342892 11 12 13 14 15 11 C 0.000000 12 C 1.342544 0.000000 13 C 2.484624 1.501602 0.000000 14 C 2.876066 2.536876 1.539685 0.000000 15 C 2.438708 2.838713 2.535593 1.502104 0.000000 16 H 2.185217 3.382276 3.945887 3.492339 2.134147 17 H 1.087752 2.134448 3.491714 3.948724 3.383205 18 H 2.133746 1.086857 2.203530 3.487111 3.923363 19 H 3.338211 2.158158 1.106728 2.175359 3.452711 20 H 3.347502 3.005122 2.179982 1.111715 2.130435 21 H 3.446183 3.922868 3.485228 2.205435 1.086994 22 H 3.865530 3.453058 2.176093 1.107325 2.155496 23 H 3.030186 2.125924 1.112650 2.180958 3.001350 16 17 18 19 20 16 H 0.000000 17 H 2.459758 0.000000 18 H 4.302434 2.511769 0.000000 19 H 4.950157 4.251491 2.438235 0.000000 20 H 3.994880 4.329731 3.833953 2.382476 0.000000 21 H 2.509372 4.302708 5.008083 4.341331 2.682434 22 H 4.246905 4.949743 4.341239 2.624759 1.770551 23 H 4.319296 3.986066 2.672350 1.770263 3.064460 21 22 23 21 H 0.000000 22 H 2.434425 0.000000 23 H 3.826714 2.383557 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.766183 0.096784 -0.069310 2 6 0 1.528204 0.560661 -0.197902 3 6 0 1.656419 -0.778039 -0.239153 4 1 0 4.277403 0.115763 0.901533 5 1 0 0.717481 1.261254 -0.211730 6 1 0 0.999508 -1.616880 -0.322657 7 1 0 4.402553 0.186645 -0.958722 8 8 0 3.009856 -1.146099 -0.167523 9 8 0 2.785048 1.175776 -0.094191 10 6 0 -1.626301 0.950808 1.074914 11 6 0 -1.401398 -0.489521 1.223957 12 6 0 -2.047250 -1.365494 0.437846 13 6 0 -3.041428 -0.914929 -0.593373 14 6 0 -2.798545 0.527105 -1.075218 15 6 0 -2.292847 1.430499 0.013114 16 1 0 -1.240562 1.594098 1.862577 17 1 0 -0.699569 -0.801824 1.994092 18 1 0 -1.914843 -2.440415 0.528788 19 1 0 -3.042137 -1.599513 -1.462965 20 1 0 -2.052572 0.523317 -1.899487 21 1 0 -2.476325 2.492555 -0.128053 22 1 0 -3.731256 0.932672 -1.513094 23 1 0 -4.057142 -0.992332 -0.145799 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2507300 0.4855819 0.4505098 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.9136746838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002731 -0.001004 0.001251 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590223513967E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9984 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 0.000006791 -0.000014621 -0.000031061 2 6 -0.000759328 -0.000306443 0.000395428 3 6 0.000055240 0.000911293 -0.000498605 4 1 0.000007926 -0.000005667 -0.000020823 5 1 0.000449616 -0.000349464 -0.000282292 6 1 0.000077568 0.000039790 0.000448478 7 1 -0.000011374 -0.000001519 -0.000002716 8 8 0.000101798 0.000037152 0.000020210 9 8 0.000001870 -0.000300691 -0.000079410 10 6 0.000028704 -0.000346617 0.000168505 11 6 -0.000095102 -0.000094642 0.000104090 12 6 0.000135677 -0.000090746 0.000149268 13 6 -0.000289671 -0.000166534 -0.000107385 14 6 -0.000003539 0.000258622 0.000213683 15 6 0.000199299 0.000354393 -0.000242928 16 1 0.000004959 0.000014093 -0.000006258 17 1 -0.000017040 -0.000030129 0.000009741 18 1 0.000047267 -0.000020492 0.000039415 19 1 0.000186960 -0.000235168 -0.000085891 20 1 0.000042057 0.000284072 -0.000052010 21 1 -0.000092940 0.000045616 -0.000140614 22 1 -0.000022851 0.000027551 0.000058950 23 1 -0.000053888 -0.000009848 -0.000057775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000911293 RMS 0.000226817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000612399 RMS 0.000100383 Search for a saddle point. Step number 83 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 79 80 81 82 83 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00005 0.00008 0.00036 0.00231 0.00368 Eigenvalues --- 0.00555 0.00632 0.00866 0.00918 0.01048 Eigenvalues --- 0.01441 0.01478 0.01608 0.01645 0.01747 Eigenvalues --- 0.02156 0.02259 0.02409 0.02622 0.02916 Eigenvalues --- 0.03049 0.03310 0.03696 0.04010 0.04484 Eigenvalues --- 0.04684 0.05491 0.05602 0.05672 0.05771 Eigenvalues --- 0.06417 0.07264 0.08514 0.08584 0.08888 Eigenvalues --- 0.09967 0.10188 0.11198 0.13417 0.17862 Eigenvalues --- 0.20520 0.21424 0.22673 0.22928 0.23486 Eigenvalues --- 0.23932 0.25090 0.25365 0.26209 0.26470 Eigenvalues --- 0.26632 0.27600 0.28462 0.29182 0.29997 Eigenvalues --- 0.31482 0.32307 0.32752 0.39124 0.42097 Eigenvalues --- 0.57915 0.58859 0.67535 Eigenvectors required to have negative eigenvalues: R14 D37 D36 D24 D35 1 -0.48161 0.26920 0.24130 -0.21118 0.21020 D23 D26 D22 D21 D41 1 0.20588 -0.20517 0.19421 0.18434 0.17513 RFO step: Lambda0=1.565496214D-06 Lambda=-3.87186071D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.02664476 RMS(Int)= 0.00026493 Iteration 2 RMS(Cart)= 0.00026666 RMS(Int)= 0.00009447 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07375 -0.00001 0.00000 0.00003 0.00003 2.07377 R2 2.07362 0.00000 0.00000 -0.00003 -0.00003 2.07359 R3 2.75566 -0.00020 0.00000 -0.00043 -0.00044 2.75522 R4 2.75633 -0.00010 0.00000 -0.00021 -0.00020 2.75612 R5 2.54255 -0.00061 0.00000 -0.00149 -0.00152 2.54103 R6 2.02500 -0.00043 0.00000 -0.00215 -0.00222 2.02278 R7 2.65153 0.00000 0.00000 0.00052 0.00052 2.65205 R8 7.41620 -0.00016 0.00000 -0.08604 -0.08601 7.33019 R9 2.01958 -0.00013 0.00000 -0.00085 -0.00087 2.01872 R10 2.65397 0.00010 0.00000 0.00002 0.00002 2.65398 R11 5.71350 0.00019 0.00000 -0.08865 -0.08854 5.62496 R12 6.28636 -0.00009 0.00000 -0.20248 -0.20257 6.08380 R13 5.95318 0.00002 0.00000 -0.05958 -0.05937 5.89381 R14 7.93584 -0.00004 0.00000 -0.15226 -0.15247 7.78337 R15 2.76917 -0.00002 0.00000 0.00002 0.00002 2.76919 R16 2.53660 0.00034 0.00000 0.00014 0.00013 2.53673 R17 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R18 2.53704 -0.00007 0.00000 -0.00010 -0.00009 2.53695 R19 2.05555 0.00001 0.00000 0.00001 0.00001 2.05556 R20 2.83762 0.00027 0.00000 0.00105 0.00122 2.83884 R21 2.05386 0.00002 0.00000 -0.00010 -0.00010 2.05376 R22 2.90958 0.00053 0.00000 0.00169 0.00173 2.91131 R23 2.09141 0.00013 0.00000 0.00046 0.00043 2.09185 R24 2.10260 0.00002 0.00000 -0.00002 -0.00002 2.10258 R25 2.83857 -0.00004 0.00000 -0.00017 -0.00019 2.83837 R26 2.10084 0.00009 0.00000 0.00069 0.00062 2.10146 R27 2.09254 0.00002 0.00000 -0.00027 -0.00027 2.09227 R28 2.05412 0.00004 0.00000 -0.00008 -0.00008 2.05404 A1 2.03252 0.00000 0.00000 -0.00001 -0.00001 2.03251 A2 1.89225 0.00003 0.00000 0.00015 0.00015 1.89240 A3 1.89195 0.00005 0.00000 0.00024 0.00024 1.89219 A4 1.89230 0.00004 0.00000 0.00001 0.00001 1.89231 A5 1.89198 0.00005 0.00000 -0.00002 -0.00002 1.89197 A6 1.85509 -0.00018 0.00000 -0.00041 -0.00041 1.85468 A7 2.37779 0.00013 0.00000 -0.00034 -0.00042 2.37737 A8 1.93167 -0.00016 0.00000 -0.00127 -0.00128 1.93039 A9 1.89121 0.00012 0.00000 0.00527 0.00527 1.89648 A10 1.97363 0.00003 0.00000 0.00158 0.00166 1.97529 A11 2.45120 0.00005 0.00000 -0.00568 -0.00575 2.44545 A12 2.38151 0.00000 0.00000 -0.00145 -0.00150 2.38002 A13 1.92946 0.00018 0.00000 0.00131 0.00133 1.93080 A14 1.97213 -0.00018 0.00000 0.00014 0.00017 1.97229 A15 2.08462 0.00003 0.00000 -0.00745 -0.00754 2.07708 A16 0.67783 -0.00001 0.00000 0.01954 0.01975 0.69758 A17 2.10944 0.00005 0.00000 -0.00613 -0.00624 2.10321 A18 2.22628 0.00004 0.00000 0.00089 0.00094 2.22722 A19 0.52451 0.00005 0.00000 0.01584 0.01594 0.54045 A20 1.85448 -0.00002 0.00000 -0.00043 -0.00044 1.85404 A21 1.85406 0.00019 0.00000 0.00078 0.00078 1.85485 A22 2.10356 0.00006 0.00000 0.00028 0.00015 2.10371 A23 2.04119 -0.00002 0.00000 -0.00008 -0.00001 2.04118 A24 2.13837 -0.00004 0.00000 -0.00021 -0.00015 2.13822 A25 2.10358 0.00005 0.00000 0.00007 -0.00006 2.10352 A26 2.04119 0.00000 0.00000 0.00000 0.00006 2.04125 A27 2.13841 -0.00005 0.00000 -0.00007 0.00000 2.13841 A28 1.29549 0.00001 0.00000 0.02803 0.02816 1.32366 A29 2.09264 -0.00009 0.00000 -0.03370 -0.03371 2.05893 A30 1.39332 0.00005 0.00000 0.00139 0.00138 1.39471 A31 2.12332 0.00004 0.00000 -0.00087 -0.00066 2.12266 A32 2.13851 -0.00007 0.00000 0.00065 0.00050 2.13901 A33 2.02070 0.00002 0.00000 0.00022 0.00016 2.02086 A34 1.97306 -0.00009 0.00000 -0.00168 -0.00182 1.97124 A35 1.93309 -0.00006 0.00000 0.00008 0.00021 1.93330 A36 1.88312 0.00001 0.00000 0.00028 0.00031 1.88344 A37 1.91085 0.00012 0.00000 0.00206 0.00206 1.91291 A38 1.91245 0.00004 0.00000 -0.00060 -0.00055 1.91190 A39 1.84674 -0.00001 0.00000 -0.00009 -0.00015 1.84658 A40 1.97103 0.00001 0.00000 -0.00113 -0.00127 1.96976 A41 1.91208 0.00001 0.00000 0.00069 0.00084 1.91292 A42 1.91124 0.00004 0.00000 0.00034 0.00035 1.91159 A43 1.88951 -0.00004 0.00000 -0.00098 -0.00105 1.88847 A44 1.92816 -0.00001 0.00000 0.00100 0.00112 1.92928 A45 1.84757 -0.00002 0.00000 0.00016 0.00009 1.84766 A46 1.02377 0.00005 0.00000 0.02749 0.02750 1.05127 A47 1.72696 -0.00003 0.00000 -0.02922 -0.02927 1.69769 A48 1.95403 0.00003 0.00000 0.00402 0.00400 1.95803 A49 1.09776 0.00004 0.00000 0.02944 0.02952 1.12728 A50 1.82105 -0.00004 0.00000 -0.03170 -0.03180 1.78925 A51 1.78554 0.00006 0.00000 0.00292 0.00290 1.78843 A52 2.12395 -0.00004 0.00000 -0.00129 -0.00101 2.12294 A53 2.13614 0.00009 0.00000 0.00119 0.00103 2.13717 A54 2.02272 -0.00005 0.00000 0.00011 0.00000 2.02272 A55 1.35777 0.00003 0.00000 0.01322 0.01309 1.37086 A56 1.75364 0.00005 0.00000 0.02158 0.02147 1.77511 D1 2.02679 0.00000 0.00000 -0.00164 -0.00164 2.02515 D2 -2.03481 0.00004 0.00000 -0.00155 -0.00155 -2.03636 D3 -0.00397 0.00002 0.00000 -0.00178 -0.00178 -0.00575 D4 -2.02782 0.00002 0.00000 0.00207 0.00207 -2.02575 D5 2.03419 -0.00004 0.00000 0.00194 0.00194 2.03614 D6 0.00314 -0.00002 0.00000 0.00215 0.00216 0.00530 D7 0.03057 -0.00011 0.00000 0.00293 0.00293 0.03349 D8 -3.12627 -0.00002 0.00000 0.00331 0.00331 -3.12295 D9 -3.12783 -0.00008 0.00000 0.00029 0.00028 -3.12755 D10 -0.00147 0.00000 0.00000 0.00066 0.00066 -0.00081 D11 0.12780 -0.00011 0.00000 0.01121 0.01127 0.13907 D12 -3.02903 -0.00002 0.00000 0.01159 0.01165 -3.01738 D13 -0.55519 -0.00003 0.00000 -0.00406 -0.00404 -0.55923 D14 2.60349 -0.00005 0.00000 -0.00135 -0.00133 2.60217 D15 -0.00113 0.00001 0.00000 -0.00178 -0.00178 -0.00291 D16 3.12783 0.00003 0.00000 -0.00378 -0.00379 3.12404 D17 2.97006 0.00004 0.00000 -0.01670 -0.01667 2.95339 D18 1.30260 -0.00005 0.00000 0.00081 0.00065 1.30325 D19 -0.82307 -0.00001 0.00000 -0.01046 -0.01038 -0.83344 D20 -2.96446 0.00005 0.00000 0.00457 0.00460 -2.95986 D21 -1.67104 -0.00007 0.00000 0.01589 0.01574 -1.65530 D22 2.48648 -0.00003 0.00000 0.00462 0.00471 2.49119 D23 0.34509 0.00003 0.00000 0.01966 0.01969 0.36477 D24 -0.37299 0.00006 0.00000 -0.01945 -0.01945 -0.39243 D25 0.24943 0.00015 0.00000 -0.00248 -0.00243 0.24700 D26 2.78411 -0.00003 0.00000 -0.01984 -0.01984 2.76426 D27 -2.87666 0.00006 0.00000 -0.00287 -0.00283 -2.87949 D28 0.00343 -0.00002 0.00000 0.00074 0.00075 0.00418 D29 3.13362 0.00005 0.00000 0.00101 0.00102 3.13463 D30 2.32116 0.00002 0.00000 0.00395 0.00370 2.32486 D31 0.25160 0.00005 0.00000 -0.00902 -0.00890 0.24270 D32 -1.86264 0.00009 0.00000 0.00257 0.00258 -1.86006 D33 2.07133 -0.00004 0.00000 0.01259 0.01264 2.08396 D34 -0.33781 -0.00005 0.00000 0.00822 0.00827 -0.32955 D35 -0.52668 -0.00007 0.00000 0.00346 0.00370 -0.52298 D36 1.52966 -0.00001 0.00000 0.01703 0.01681 1.54647 D37 -2.76409 0.00003 0.00000 0.01605 0.01602 -2.74807 D38 -2.49274 -0.00007 0.00000 -0.00711 -0.00691 -2.49965 D39 -0.43640 -0.00002 0.00000 0.00646 0.00620 -0.43020 D40 1.55304 0.00003 0.00000 0.00548 0.00541 1.55845 D41 -1.00032 0.00000 0.00000 0.00329 0.00329 -0.99703 D42 0.53363 0.00007 0.00000 0.00166 0.00161 0.53523 D43 -0.20236 0.00000 0.00000 -0.00269 -0.00266 -0.20502 D44 2.94350 -0.00005 0.00000 -0.00248 -0.00242 2.94108 D45 2.92757 0.00003 0.00000 -0.00318 -0.00319 2.92439 D46 -0.20976 -0.00002 0.00000 -0.00296 -0.00294 -0.21270 D47 -1.43771 0.00001 0.00000 0.01734 0.01732 -1.42039 D48 -1.61141 0.00005 0.00000 0.01986 0.01978 -1.59163 D49 -0.02966 0.00004 0.00000 -0.00203 -0.00205 -0.03170 D50 -3.14100 -0.00001 0.00000 -0.00261 -0.00263 3.13956 D51 1.71621 -0.00002 0.00000 0.01785 0.01787 1.73408 D52 1.54251 0.00003 0.00000 0.02037 0.02033 1.56284 D53 3.12426 0.00001 0.00000 -0.00152 -0.00150 3.12277 D54 0.01292 -0.00003 0.00000 -0.00209 -0.00208 0.01084 D55 1.99393 -0.00017 0.00000 -0.02312 -0.02291 1.97102 D56 -0.02620 -0.00006 0.00000 0.00109 0.00104 -0.02515 D57 -3.12750 -0.00006 0.00000 0.00126 0.00127 -3.12623 D58 -1.15217 -0.00011 0.00000 -0.02335 -0.02317 -1.17534 D59 3.11089 0.00000 0.00000 0.00087 0.00078 3.11167 D60 0.00958 0.00000 0.00000 0.00103 0.00101 0.01059 D61 -1.11863 0.00001 0.00000 -0.01136 -0.01126 -1.12989 D62 1.03321 0.00005 0.00000 -0.00982 -0.00974 1.02347 D63 3.04691 0.00001 0.00000 -0.00973 -0.00963 3.03728 D64 0.43832 -0.00002 0.00000 0.00419 0.00424 0.44256 D65 2.59016 0.00003 0.00000 0.00573 0.00576 2.59592 D66 -1.67933 -0.00001 0.00000 0.00582 0.00587 -1.67346 D67 -2.74099 -0.00002 0.00000 0.00405 0.00404 -2.73695 D68 -0.58915 0.00003 0.00000 0.00558 0.00556 -0.58359 D69 1.42455 -0.00001 0.00000 0.00568 0.00567 1.43021 D70 -0.61423 0.00008 0.00000 -0.00821 -0.00814 -0.62237 D71 1.49329 0.00004 0.00000 -0.00972 -0.00973 1.48356 D72 -2.77077 0.00004 0.00000 -0.00895 -0.00895 -2.77973 D73 -2.77831 0.00013 0.00000 -0.00866 -0.00866 -2.78697 D74 -0.67079 0.00009 0.00000 -0.01017 -0.01024 -0.68103 D75 1.34833 0.00010 0.00000 -0.00940 -0.00947 1.33886 D76 1.48677 0.00006 0.00000 -0.00938 -0.00933 1.47744 D77 -2.68889 0.00002 0.00000 -0.01089 -0.01091 -2.69981 D78 -0.66978 0.00003 0.00000 -0.01012 -0.01014 -0.67991 D79 -0.60834 -0.00006 0.00000 -0.01382 -0.01371 -0.62205 D80 1.57899 -0.00013 0.00000 -0.01443 -0.01442 1.56457 D81 -2.64462 -0.00004 0.00000 -0.01414 -0.01410 -2.65871 D82 1.46312 -0.00003 0.00000 0.02205 0.02187 1.48499 D83 1.60601 -0.00007 0.00000 0.02415 0.02402 1.63003 D84 0.44109 -0.00009 0.00000 0.00739 0.00742 0.44851 D85 -2.72890 -0.00004 0.00000 0.00795 0.00798 -2.72092 D86 -0.65720 -0.00002 0.00000 0.02259 0.02236 -0.63485 D87 -0.51432 -0.00006 0.00000 0.02469 0.02450 -0.48981 D88 -1.67924 -0.00008 0.00000 0.00793 0.00791 -1.67133 D89 1.43396 -0.00003 0.00000 0.00849 0.00847 1.44243 D90 -2.67289 0.00003 0.00000 0.02242 0.02224 -2.65065 D91 -2.53000 -0.00001 0.00000 0.02452 0.02439 -2.50561 D92 2.58826 -0.00003 0.00000 0.00776 0.00779 2.59605 D93 -0.58173 0.00002 0.00000 0.00832 0.00836 -0.57337 D94 -1.70010 0.00009 0.00000 -0.00572 -0.00592 -1.70602 D95 0.45618 0.00009 0.00000 -0.00732 -0.00763 0.44855 D96 2.52383 0.00005 0.00000 -0.00656 -0.00681 2.51703 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000100 0.000300 YES Maximum Displacement 0.136288 0.001800 NO RMS Displacement 0.026735 0.001200 NO Predicted change in Energy=-1.893734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.860851 -0.022881 -0.347285 2 6 0 1.646472 0.536427 -0.181010 3 6 0 1.701026 -0.745387 -0.583594 4 1 0 4.431352 -0.281761 0.553705 5 1 0 0.875142 1.240573 0.053511 6 1 0 0.995934 -1.507341 -0.835479 7 1 0 4.444968 0.278726 -1.225867 8 8 0 3.034412 -1.166695 -0.713959 9 8 0 2.938994 1.057170 -0.014384 10 6 0 -1.361834 0.673122 1.434385 11 6 0 -1.204897 -0.762344 1.185014 12 6 0 -1.930529 -1.372607 0.234572 13 6 0 -2.945761 -0.625401 -0.582582 14 6 0 -2.643633 0.881889 -0.683756 15 6 0 -2.048268 1.443463 0.575682 16 1 0 -0.910243 1.068133 2.341615 17 1 0 -0.485631 -1.294522 1.803609 18 1 0 -1.850952 -2.437271 0.031340 19 1 0 -3.026381 -1.057016 -1.598733 20 1 0 -1.929815 1.064212 -1.516740 21 1 0 -2.185469 2.510496 0.730844 22 1 0 -3.568669 1.427472 -0.953016 23 1 0 -3.942051 -0.774427 -0.110186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289966 0.000000 3 C 2.289695 1.344654 0.000000 4 H 1.097394 2.994126 2.993840 0.000000 5 H 3.266713 1.070408 2.243217 3.900554 0.000000 6 H 3.263389 2.242435 1.068258 3.903073 2.890662 7 H 1.097299 2.998285 2.998423 1.865800 3.912239 8 O 1.458000 2.260760 1.404427 2.083631 3.323612 9 O 1.458477 1.403406 2.259596 2.083890 2.073097 10 C 5.561943 3.417323 3.932623 5.937037 2.689400 11 C 5.343833 3.418060 3.401860 5.691820 3.101377 12 C 5.974981 4.075789 3.775048 6.462609 3.838395 13 C 6.837277 4.753915 4.648335 7.472016 4.299508 14 C 6.575723 4.333255 4.640487 7.276043 3.613031 15 C 6.157899 3.878970 4.493572 6.705397 2.976601 16 H 5.584248 3.630859 4.320234 5.792363 2.907362 17 H 5.013514 3.440487 3.283559 5.173458 3.367677 18 H 6.212675 4.595644 3.982105 6.662313 4.578058 19 H 7.075983 5.136590 4.845203 7.800756 4.819824 20 H 6.006764 3.853902 4.162741 6.823696 3.219406 21 H 6.643670 4.405928 5.237687 7.184038 3.382133 22 H 7.593958 5.346742 5.712046 8.318174 4.560206 23 H 7.842596 5.740639 5.662974 8.414115 5.224209 6 7 8 9 10 6 H 0.000000 7 H 3.903623 0.000000 8 O 2.070314 2.083497 0.000000 9 O 3.320602 2.083657 2.333256 0.000000 10 C 3.932655 6.399331 5.227551 4.554508 0.000000 11 C 3.079135 6.230341 4.662761 4.681989 1.465394 12 C 3.118869 6.745868 5.058928 5.447756 2.438847 13 C 4.047064 7.473562 6.006057 6.146888 2.874568 14 C 4.356361 7.134840 6.036373 5.625344 2.484576 15 C 4.468309 6.838443 5.857451 5.036882 1.342382 16 H 4.512261 6.482929 5.467293 4.513034 1.087673 17 H 3.033993 5.996969 4.329572 4.534712 2.185333 18 H 3.117836 6.971069 5.102608 5.929316 3.447074 19 H 4.118782 7.598966 6.126016 6.524235 3.868320 20 H 3.954366 6.429576 5.501359 5.095333 3.030626 21 H 5.358891 7.264448 6.546476 5.378442 2.132906 22 H 5.427940 8.100150 7.098417 6.585425 3.337491 23 H 5.044492 8.526192 7.013519 7.121285 3.337456 11 12 13 14 15 11 C 0.000000 12 C 1.342498 0.000000 13 C 2.484704 1.502249 0.000000 14 C 2.875025 2.536651 1.540598 0.000000 15 C 2.438882 2.839096 2.535205 1.502001 0.000000 16 H 2.185221 3.381985 3.944910 3.491733 2.134126 17 H 1.087758 2.134409 3.491972 3.947243 3.383223 18 H 2.133947 1.086805 2.204173 3.486622 3.923689 19 H 3.339743 2.159050 1.106957 2.177851 3.455022 20 H 3.340852 3.000864 2.181649 1.112043 2.129810 21 H 3.446632 3.922980 3.483817 2.205305 1.086950 22 H 3.867025 3.454607 2.177045 1.107182 2.156105 23 H 3.028151 2.126711 1.112637 2.181343 2.995974 16 17 18 19 20 16 H 0.000000 17 H 2.460057 0.000000 18 H 4.302343 2.512153 0.000000 19 H 4.951832 4.252970 2.438006 0.000000 20 H 3.990795 4.321344 3.829250 2.389308 0.000000 21 H 2.510218 4.303305 5.008154 4.342949 2.684908 22 H 4.248641 4.951096 4.342320 2.623682 1.770758 23 H 4.312564 3.984965 2.675402 1.770334 3.067260 21 22 23 21 H 0.000000 22 H 2.433427 0.000000 23 H 3.818852 2.387077 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.739957 0.097977 -0.057770 2 6 0 1.501935 0.558888 -0.208648 3 6 0 1.633149 -0.778841 -0.245533 4 1 0 4.240923 0.120025 0.918355 5 1 0 0.690418 1.256597 -0.229009 6 1 0 0.977721 -1.617881 -0.332714 7 1 0 4.385536 0.186416 -0.940647 8 8 0 2.986153 -1.145768 -0.160922 9 8 0 2.757643 1.175361 -0.095914 10 6 0 -1.634598 0.955272 1.088708 11 6 0 -1.409170 -0.483915 1.247773 12 6 0 -2.031318 -1.364067 0.447419 13 6 0 -2.998620 -0.918280 -0.611994 14 6 0 -2.739763 0.521917 -1.093935 15 6 0 -2.271733 1.430317 0.006867 16 1 0 -1.274506 1.601724 1.885870 17 1 0 -0.727107 -0.791880 2.037180 18 1 0 -1.899251 -2.438378 0.545189 19 1 0 -2.978869 -1.608583 -1.477122 20 1 0 -1.964856 0.514825 -1.891498 21 1 0 -2.457217 2.490948 -0.141855 22 1 0 -3.656614 0.924480 -1.566353 23 1 0 -4.025590 -0.990649 -0.190027 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2270176 0.4936258 0.4584651 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 343.5699751904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001538 0.001704 -0.000174 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590424690940E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9984 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 -0.000009038 0.000049930 -0.000062893 2 6 -0.000033647 0.000047460 0.000566768 3 6 -0.000072979 -0.000101861 -0.000800579 4 1 0.000007511 0.000008416 -0.000016194 5 1 0.000112028 0.000167691 -0.000165936 6 1 -0.000073465 -0.000247824 0.000373511 7 1 -0.000000937 0.000019130 -0.000002212 8 8 0.000020025 -0.000015324 -0.000010391 9 8 0.000009725 0.000079492 0.000078483 10 6 -0.000046768 -0.000209710 0.000223962 11 6 -0.000083606 -0.000115075 0.000126128 12 6 -0.000187861 0.000063367 -0.000123922 13 6 0.000060511 0.000122935 -0.000015751 14 6 -0.000020703 -0.000291488 -0.000025755 15 6 0.000169583 0.000287772 -0.000164070 16 1 0.000020046 0.000010069 -0.000000887 17 1 -0.000007348 -0.000027533 0.000003612 18 1 0.000054535 -0.000000367 0.000043077 19 1 0.000266581 0.000007349 0.000081042 20 1 -0.000137600 0.000138278 -0.000008314 21 1 0.000000457 0.000038281 -0.000107609 22 1 -0.000036697 -0.000016223 0.000083160 23 1 -0.000010355 -0.000014763 -0.000075229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000800579 RMS 0.000164034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349547 RMS 0.000054805 Search for a saddle point. Step number 84 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 79 80 81 82 83 84 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00020 0.00008 0.00038 0.00229 0.00366 Eigenvalues --- 0.00555 0.00634 0.00867 0.00919 0.01046 Eigenvalues --- 0.01448 0.01482 0.01609 0.01655 0.01751 Eigenvalues --- 0.02156 0.02259 0.02413 0.02623 0.02919 Eigenvalues --- 0.03056 0.03324 0.03720 0.04027 0.04505 Eigenvalues --- 0.04716 0.05527 0.05613 0.05673 0.05784 Eigenvalues --- 0.06494 0.07265 0.08520 0.08616 0.08891 Eigenvalues --- 0.09973 0.10190 0.11205 0.13471 0.17879 Eigenvalues --- 0.20559 0.21422 0.22741 0.22929 0.23531 Eigenvalues --- 0.23936 0.25092 0.25376 0.26215 0.26473 Eigenvalues --- 0.26637 0.27607 0.28470 0.29231 0.30038 Eigenvalues --- 0.31598 0.32321 0.32765 0.39145 0.42096 Eigenvalues --- 0.58003 0.58905 0.67603 Eigenvectors required to have negative eigenvalues: R14 D37 D36 D35 A15 1 -0.56236 0.25745 0.22367 0.19111 -0.18296 R8 D20 A29 D55 R13 1 -0.17407 0.17031 -0.16420 -0.15661 -0.15189 RFO step: Lambda0=1.333601399D-05 Lambda=-1.70650401D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03084517 RMS(Int)= 0.00106342 Iteration 2 RMS(Cart)= 0.00122452 RMS(Int)= 0.00036185 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00036185 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07377 -0.00001 0.00000 0.00004 0.00004 2.07381 R2 2.07359 0.00001 0.00000 -0.00002 -0.00002 2.07358 R3 2.75522 0.00009 0.00000 -0.00038 -0.00032 2.75490 R4 2.75612 0.00001 0.00000 -0.00025 -0.00018 2.75594 R5 2.54103 0.00035 0.00000 -0.00169 -0.00134 2.53969 R6 2.02278 0.00001 0.00000 -0.00175 -0.00050 2.02228 R7 2.65205 0.00000 0.00000 0.00045 0.00042 2.65247 R8 7.33019 -0.00003 0.00000 -0.01200 -0.01292 7.31727 R9 2.01872 0.00006 0.00000 -0.00067 -0.00040 2.01832 R10 2.65398 0.00003 0.00000 0.00018 0.00015 2.65413 R11 5.62496 0.00003 0.00000 -0.05183 -0.05067 5.57429 R12 6.08380 0.00001 0.00000 -0.18925 -0.18924 5.89455 R13 5.89381 0.00012 0.00000 0.00620 0.00592 5.89972 R14 7.78337 -0.00018 0.00000 0.07760 0.07768 7.86105 R15 2.76919 0.00006 0.00000 -0.00016 -0.00031 2.76888 R16 2.53673 0.00027 0.00000 0.00011 -0.00006 2.53667 R17 2.05540 0.00001 0.00000 0.00005 0.00005 2.05545 R18 2.53695 0.00002 0.00000 -0.00019 -0.00015 2.53681 R19 2.05556 0.00001 0.00000 0.00004 0.00004 2.05561 R20 2.83884 -0.00003 0.00000 0.00105 0.00101 2.83985 R21 2.05376 0.00000 0.00000 -0.00007 -0.00007 2.05370 R22 2.91131 -0.00008 0.00000 0.00177 0.00138 2.91269 R23 2.09185 -0.00007 0.00000 0.00090 0.00100 2.09284 R24 2.10258 -0.00002 0.00000 -0.00005 -0.00005 2.10253 R25 2.83837 0.00006 0.00000 -0.00061 -0.00064 2.83774 R26 2.10146 -0.00004 0.00000 0.00030 -0.00021 2.10125 R27 2.09227 0.00000 0.00000 -0.00028 -0.00028 2.09199 R28 2.05404 0.00002 0.00000 -0.00003 -0.00003 2.05401 A1 2.03251 0.00000 0.00000 -0.00001 -0.00001 2.03250 A2 1.89240 -0.00002 0.00000 -0.00004 -0.00009 1.89231 A3 1.89219 -0.00002 0.00000 0.00038 0.00039 1.89258 A4 1.89231 0.00001 0.00000 0.00026 0.00027 1.89259 A5 1.89197 -0.00002 0.00000 -0.00016 -0.00020 1.89176 A6 1.85468 0.00007 0.00000 -0.00049 -0.00040 1.85427 A7 2.37737 0.00004 0.00000 0.00022 0.00069 2.37806 A8 1.93039 0.00003 0.00000 -0.00111 -0.00113 1.92927 A9 1.89648 -0.00001 0.00000 0.03571 0.03491 1.93138 A10 1.97529 -0.00007 0.00000 0.00087 0.00042 1.97571 A11 2.44545 -0.00002 0.00000 -0.03619 -0.03549 2.40996 A12 2.38002 0.00001 0.00000 -0.00070 -0.00090 2.37912 A13 1.93080 -0.00010 0.00000 0.00117 0.00115 1.93195 A14 1.97229 0.00009 0.00000 -0.00046 -0.00024 1.97205 A15 2.07708 -0.00005 0.00000 0.05594 0.05549 2.13257 A16 0.69758 0.00000 0.00000 0.01705 0.01689 0.71446 A17 2.10321 -0.00003 0.00000 -0.02053 -0.02133 2.08188 A18 2.22722 -0.00007 0.00000 -0.05800 -0.05812 2.16910 A19 0.54045 0.00000 0.00000 -0.00861 -0.00864 0.53181 A20 1.85404 0.00002 0.00000 -0.00038 -0.00040 1.85364 A21 1.85485 -0.00002 0.00000 0.00079 0.00076 1.85561 A22 2.10371 -0.00004 0.00000 0.00037 0.00013 2.10384 A23 2.04118 0.00002 0.00000 -0.00001 0.00011 2.04129 A24 2.13822 0.00002 0.00000 -0.00036 -0.00024 2.13798 A25 2.10352 0.00001 0.00000 0.00029 0.00051 2.10403 A26 2.04125 0.00002 0.00000 -0.00021 -0.00032 2.04093 A27 2.13841 -0.00003 0.00000 -0.00009 -0.00020 2.13821 A28 1.32366 0.00007 0.00000 -0.00116 -0.00172 1.32194 A29 2.05893 -0.00006 0.00000 0.03299 0.03295 2.09188 A30 1.39471 -0.00003 0.00000 -0.02882 -0.02828 1.36642 A31 2.12266 0.00001 0.00000 -0.00042 -0.00033 2.12233 A32 2.13901 -0.00006 0.00000 0.00049 0.00019 2.13919 A33 2.02086 0.00005 0.00000 -0.00005 0.00017 2.02103 A34 1.97124 0.00007 0.00000 -0.00107 -0.00147 1.96977 A35 1.93330 -0.00003 0.00000 -0.00051 -0.00022 1.93307 A36 1.88344 -0.00002 0.00000 0.00006 0.00000 1.88343 A37 1.91291 0.00000 0.00000 0.00187 0.00162 1.91453 A38 1.91190 -0.00002 0.00000 -0.00047 -0.00008 1.91182 A39 1.84658 0.00000 0.00000 0.00016 0.00023 1.84682 A40 1.96976 0.00003 0.00000 -0.00039 0.00010 1.96986 A41 1.91292 0.00002 0.00000 0.00038 -0.00020 1.91271 A42 1.91159 -0.00001 0.00000 0.00076 0.00088 1.91248 A43 1.88847 -0.00002 0.00000 -0.00166 -0.00169 1.88677 A44 1.92928 -0.00001 0.00000 0.00091 0.00070 1.92998 A45 1.84766 -0.00001 0.00000 0.00000 0.00017 1.84783 A46 1.05127 0.00008 0.00000 0.00690 0.00704 1.05831 A47 1.69769 -0.00002 0.00000 -0.02428 -0.02454 1.67315 A48 1.95803 0.00000 0.00000 0.01865 0.01873 1.97676 A49 1.12728 0.00009 0.00000 0.01390 0.01393 1.14122 A50 1.78925 -0.00001 0.00000 -0.04193 -0.04209 1.74715 A51 1.78843 -0.00002 0.00000 0.02764 0.02787 1.81630 A52 2.12294 -0.00004 0.00000 -0.00092 -0.00099 2.12195 A53 2.13717 0.00006 0.00000 0.00095 0.00082 2.13800 A54 2.02272 -0.00002 0.00000 -0.00003 0.00016 2.02288 A55 1.37086 0.00007 0.00000 -0.00214 -0.00274 1.36812 A56 1.77511 0.00002 0.00000 0.02011 0.02020 1.79531 D1 2.02515 0.00003 0.00000 -0.00157 -0.00160 2.02355 D2 -2.03636 0.00001 0.00000 -0.00143 -0.00149 -2.03784 D3 -0.00575 0.00003 0.00000 -0.00174 -0.00180 -0.00755 D4 -2.02575 -0.00003 0.00000 0.00262 0.00256 -2.02319 D5 2.03614 0.00001 0.00000 0.00248 0.00245 2.03858 D6 0.00530 -0.00003 0.00000 0.00251 0.00244 0.00774 D7 0.03349 -0.00008 0.00000 0.00148 0.00038 0.03388 D8 -3.12295 -0.00004 0.00000 0.00292 0.00220 -3.12075 D9 -3.12755 -0.00004 0.00000 -0.00009 -0.00070 -3.12825 D10 -0.00081 0.00000 0.00000 0.00135 0.00112 0.00031 D11 0.13907 -0.00007 0.00000 0.01247 0.01237 0.15144 D12 -3.01738 -0.00003 0.00000 0.01391 0.01419 -3.00319 D13 -0.55923 0.00005 0.00000 -0.04472 -0.04557 -0.60480 D14 2.60217 0.00001 0.00000 -0.04310 -0.04446 2.55771 D15 -0.00291 0.00002 0.00000 -0.00242 -0.00224 -0.00514 D16 3.12404 0.00005 0.00000 -0.00360 -0.00304 3.12101 D17 2.95339 0.00006 0.00000 -0.01078 -0.01095 2.94244 D18 1.30325 -0.00002 0.00000 -0.05233 -0.05297 1.25028 D19 -0.83344 0.00003 0.00000 -0.06427 -0.06494 -0.89838 D20 -2.95986 0.00007 0.00000 -0.05818 -0.05868 -3.01854 D21 -1.65530 -0.00007 0.00000 -0.04177 -0.04185 -1.69715 D22 2.49119 -0.00002 0.00000 -0.05371 -0.05382 2.43737 D23 0.36477 0.00002 0.00000 -0.04762 -0.04756 0.31722 D24 -0.39243 0.00009 0.00000 0.05008 0.05015 -0.34228 D25 0.24700 0.00009 0.00000 0.03178 0.03113 0.27813 D26 2.76426 0.00005 0.00000 0.04860 0.04829 2.81256 D27 -2.87949 0.00005 0.00000 0.03031 0.02928 -2.85022 D28 0.00418 -0.00002 0.00000 0.00031 0.00048 0.00466 D29 3.13463 0.00001 0.00000 0.00138 0.00184 3.13647 D30 2.32486 -0.00004 0.00000 0.01988 0.01995 2.34481 D31 0.24270 0.00001 0.00000 0.00346 0.00374 0.24643 D32 -1.86006 0.00004 0.00000 0.00901 0.00968 -1.85038 D33 2.08396 -0.00006 0.00000 -0.01335 -0.01256 2.07140 D34 -0.32955 -0.00002 0.00000 -0.00926 -0.00961 -0.33916 D35 -0.52298 -0.00012 0.00000 -0.07676 -0.07661 -0.59959 D36 1.54647 -0.00008 0.00000 -0.07772 -0.07743 1.46904 D37 -2.74807 -0.00004 0.00000 -0.09089 -0.09089 -2.83896 D38 -2.49965 -0.00003 0.00000 0.00337 0.00320 -2.49644 D39 -0.43020 0.00001 0.00000 0.00241 0.00238 -0.42782 D40 1.55845 0.00005 0.00000 -0.01076 -0.01108 1.54737 D41 -0.99703 -0.00005 0.00000 -0.06112 -0.06069 -1.05773 D42 0.53523 0.00001 0.00000 -0.01328 -0.01341 0.52183 D43 -0.20502 0.00002 0.00000 -0.00017 -0.00004 -0.20507 D44 2.94108 0.00000 0.00000 0.00113 0.00093 2.94201 D45 2.92439 0.00003 0.00000 -0.00092 -0.00061 2.92377 D46 -0.21270 0.00000 0.00000 0.00037 0.00036 -0.21234 D47 -1.42039 -0.00001 0.00000 0.02389 0.02426 -1.39613 D48 -1.59163 -0.00002 0.00000 0.04058 0.04085 -1.55078 D49 -0.03170 0.00004 0.00000 -0.00356 -0.00339 -0.03509 D50 3.13956 -0.00002 0.00000 -0.00334 -0.00310 3.13646 D51 1.73408 -0.00001 0.00000 0.02468 0.02486 1.75894 D52 1.56284 -0.00002 0.00000 0.04137 0.04145 1.60429 D53 3.12277 0.00004 0.00000 -0.00277 -0.00279 3.11998 D54 0.01084 -0.00002 0.00000 -0.00254 -0.00250 0.00835 D55 1.97102 -0.00006 0.00000 0.03946 0.03887 2.00989 D56 -0.02515 -0.00003 0.00000 0.00138 0.00115 -0.02400 D57 -3.12623 -0.00001 0.00000 0.00082 0.00042 -3.12581 D58 -1.17534 -0.00003 0.00000 0.03809 0.03784 -1.13750 D59 3.11167 0.00000 0.00000 0.00001 0.00012 3.11179 D60 0.01059 0.00001 0.00000 -0.00055 -0.00061 0.00998 D61 -1.12989 -0.00004 0.00000 -0.01812 -0.01758 -1.14747 D62 1.02347 -0.00002 0.00000 -0.01684 -0.01670 1.00677 D63 3.03728 -0.00005 0.00000 -0.01689 -0.01654 3.02073 D64 0.44256 0.00001 0.00000 0.00049 0.00048 0.44304 D65 2.59592 0.00003 0.00000 0.00177 0.00135 2.59728 D66 -1.67346 0.00001 0.00000 0.00172 0.00151 -1.67195 D67 -2.73695 -0.00001 0.00000 0.00103 0.00116 -2.73579 D68 -0.58359 0.00002 0.00000 0.00231 0.00204 -0.58155 D69 1.43021 -0.00001 0.00000 0.00226 0.00220 1.43241 D70 -0.62237 0.00003 0.00000 -0.00387 -0.00371 -0.62608 D71 1.48356 0.00004 0.00000 -0.00597 -0.00594 1.47763 D72 -2.77973 0.00004 0.00000 -0.00533 -0.00534 -2.78507 D73 -2.78697 0.00003 0.00000 -0.00384 -0.00358 -2.79055 D74 -0.68103 0.00004 0.00000 -0.00594 -0.00581 -0.68684 D75 1.33886 0.00003 0.00000 -0.00530 -0.00522 1.33364 D76 1.47744 0.00004 0.00000 -0.00483 -0.00473 1.47271 D77 -2.69981 0.00005 0.00000 -0.00693 -0.00696 -2.70677 D78 -0.67991 0.00004 0.00000 -0.00629 -0.00637 -0.68628 D79 -0.62205 -0.00003 0.00000 0.02600 0.02576 -0.59629 D80 1.56457 0.00003 0.00000 0.02561 0.02489 1.58946 D81 -2.65871 0.00001 0.00000 0.02610 0.02575 -2.63297 D82 1.48499 0.00001 0.00000 -0.00162 -0.00191 1.48308 D83 1.63003 0.00002 0.00000 -0.00226 -0.00282 1.62721 D84 0.44851 -0.00008 0.00000 0.00550 0.00533 0.45383 D85 -2.72092 -0.00002 0.00000 0.00530 0.00507 -2.71585 D86 -0.63485 -0.00003 0.00000 -0.00069 -0.00055 -0.63540 D87 -0.48981 -0.00002 0.00000 -0.00133 -0.00145 -0.49126 D88 -1.67133 -0.00012 0.00000 0.00642 0.00669 -1.66464 D89 1.44243 -0.00005 0.00000 0.00623 0.00643 1.44886 D90 -2.65065 0.00000 0.00000 -0.00023 -0.00017 -2.65082 D91 -2.50561 0.00001 0.00000 -0.00088 -0.00107 -2.50668 D92 2.59605 -0.00009 0.00000 0.00688 0.00708 2.60313 D93 -0.57337 -0.00002 0.00000 0.00669 0.00682 -0.56656 D94 -1.70602 -0.00002 0.00000 0.01954 0.01986 -1.68616 D95 0.44855 0.00002 0.00000 0.01823 0.01877 0.46732 D96 2.51703 -0.00001 0.00000 0.01845 0.01883 2.53586 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.146867 0.001800 NO RMS Displacement 0.030975 0.001200 NO Predicted change in Energy=-2.551538D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.849946 -0.000871 -0.357621 2 6 0 1.620195 0.502588 -0.208869 3 6 0 1.711104 -0.792736 -0.555373 4 1 0 4.428123 -0.204043 0.552737 5 1 0 0.829948 1.193614 -0.001018 6 1 0 1.027332 -1.584604 -0.770139 7 1 0 4.424765 0.278266 -1.249648 8 8 0 3.055511 -1.182098 -0.672028 9 8 0 2.898220 1.066337 -0.070988 10 6 0 -1.366330 0.667968 1.449811 11 6 0 -1.206116 -0.764229 1.185160 12 6 0 -1.924284 -1.364914 0.223129 13 6 0 -2.934201 -0.609108 -0.593687 14 6 0 -2.629627 0.899590 -0.675871 15 6 0 -2.047733 1.447477 0.595434 16 1 0 -0.921851 1.053068 2.364810 17 1 0 -0.491036 -1.302595 1.803293 18 1 0 -1.842177 -2.427172 0.008806 19 1 0 -3.008089 -1.031123 -1.614945 20 1 0 -1.904897 1.089412 -1.497532 21 1 0 -2.189969 2.512019 0.762613 22 1 0 -3.550215 1.449400 -0.951097 23 1 0 -3.933598 -0.762217 -0.129290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290717 0.000000 3 C 2.289280 1.343947 0.000000 4 H 1.097415 2.993965 2.992768 0.000000 5 H 3.267162 1.070145 2.242617 3.899609 0.000000 6 H 3.262749 2.241179 1.068047 3.901453 2.889464 7 H 1.097291 2.999859 2.998836 1.865805 3.914032 8 O 1.457832 2.261153 1.404508 2.083436 3.323762 9 O 1.458380 1.403628 2.258324 2.084107 2.073365 10 C 5.560907 3.420219 3.952849 5.927970 2.684184 11 C 5.341034 3.396494 3.397122 5.697228 3.063613 12 C 5.961511 4.029580 3.761582 6.466014 3.765914 13 C 6.815448 4.703879 4.649091 7.462049 4.215434 14 C 6.549579 4.293797 4.660519 7.248401 3.537024 15 C 6.147247 3.872133 4.524574 6.683266 2.949788 16 H 5.593967 3.659078 4.343606 5.786722 2.947151 17 H 5.020772 3.429982 3.266907 5.193152 3.351357 18 H 6.198505 4.540803 3.951643 6.674940 4.500049 19 H 7.048044 5.074478 4.842551 7.789747 4.720672 20 H 5.967104 3.798854 4.183970 6.781133 3.119262 21 H 6.637026 4.415761 5.279855 7.156828 3.382488 22 H 7.564250 5.308530 5.732822 8.285485 4.489310 23 H 7.824023 5.696550 5.660843 8.408038 5.151030 6 7 8 9 10 6 H 0.000000 7 H 3.904199 0.000000 8 O 2.070060 2.083546 0.000000 9 O 3.319115 2.083419 2.332691 0.000000 10 C 3.966343 6.401229 5.241910 4.545098 0.000000 11 C 3.079691 6.222693 4.667464 4.666310 1.465229 12 C 3.122000 6.721573 5.062913 5.408700 2.438990 13 C 4.083684 7.441243 6.017567 6.090769 2.874896 14 C 4.421929 7.104908 6.054274 5.563343 2.483565 15 C 4.529275 6.831150 5.879134 5.005181 1.342350 16 H 4.537019 6.500072 5.480672 4.530589 1.087698 17 H 3.001253 5.998722 4.326630 4.540025 2.184996 18 H 3.090430 6.941013 5.099127 5.889171 3.447146 19 H 4.159887 7.556140 6.138333 6.455047 3.869756 20 H 4.034529 6.386237 5.517868 5.010539 3.025641 21 H 5.429795 7.265918 6.574174 5.354863 2.133342 22 H 5.494712 8.066039 7.116058 6.519482 3.338315 23 H 5.069303 8.497061 7.022714 7.072535 3.336144 11 12 13 14 15 11 C 0.000000 12 C 1.342420 0.000000 13 C 2.484882 1.502785 0.000000 14 C 2.873694 2.536472 1.541327 0.000000 15 C 2.438798 2.839611 2.535621 1.501665 0.000000 16 H 2.185166 3.382057 3.945261 3.490816 2.133978 17 H 1.087780 2.134245 3.492205 3.945814 3.383064 18 H 2.133954 1.086769 2.204739 3.486575 3.924192 19 H 3.340498 2.159760 1.107486 2.180080 3.457097 20 H 3.334834 2.997460 2.182057 1.111932 2.128173 21 H 3.446783 3.923295 3.483513 2.205099 1.086937 22 H 3.867628 3.455838 2.178226 1.107033 2.156204 23 H 3.027696 2.127154 1.112610 2.181902 2.994071 16 17 18 19 20 16 H 0.000000 17 H 2.459685 0.000000 18 H 4.302304 2.512058 0.000000 19 H 4.953251 4.253658 2.438211 0.000000 20 H 3.985648 4.314643 3.826140 2.393217 0.000000 21 H 2.510717 4.303565 5.008472 4.344648 2.685765 22 H 4.249778 4.951638 4.343572 2.624422 1.770664 23 H 4.311197 3.984736 2.676787 1.770889 3.068590 21 22 23 21 H 0.000000 22 H 2.432330 0.000000 23 H 3.815280 2.390314 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.730248 0.139123 -0.065513 2 6 0 1.478393 0.532119 -0.214140 3 6 0 1.648614 -0.800993 -0.219745 4 1 0 4.234300 0.199175 0.907444 5 1 0 0.647194 1.205466 -0.244511 6 1 0 1.016936 -1.660007 -0.281398 7 1 0 4.369462 0.224643 -0.953285 8 8 0 3.011980 -1.127590 -0.134829 9 8 0 2.717051 1.186363 -0.125473 10 6 0 -1.645359 0.923113 1.122721 11 6 0 -1.408038 -0.518372 1.235397 12 6 0 -2.016198 -1.377259 0.402002 13 6 0 -2.979319 -0.904870 -0.650428 14 6 0 -2.726682 0.553006 -1.082240 15 6 0 -2.279092 1.428501 0.052735 16 1 0 -1.297306 1.545805 1.943818 17 1 0 -0.729433 -0.846224 2.019791 18 1 0 -1.875163 -2.452971 0.465410 19 1 0 -2.947795 -1.567578 -1.537191 20 1 0 -1.940948 0.578093 -1.868615 21 1 0 -2.475964 2.491362 -0.061272 22 1 0 -3.640162 0.963814 -1.553742 23 1 0 -4.008768 -0.997959 -0.238762 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2216620 0.4958773 0.4604858 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 343.7775359989 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.008489 0.000557 -0.002285 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590417442733E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9984 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 -0.000036596 0.000085698 -0.000107975 2 6 0.000449381 0.000669501 0.000704521 3 6 -0.000234248 -0.001121672 -0.000933281 4 1 0.000007200 0.000035968 -0.000012157 5 1 -0.000029252 0.000341511 -0.000165766 6 1 -0.000088928 -0.000347271 0.000275402 7 1 0.000000578 0.000014979 -0.000006938 8 8 -0.000054309 -0.000030568 -0.000041243 9 8 -0.000008562 0.000375456 0.000221506 10 6 -0.000091332 -0.000068554 0.000385482 11 6 0.000002496 -0.000241171 0.000225057 12 6 -0.000437126 0.000206049 -0.000416064 13 6 0.000334945 0.000277890 0.000074881 14 6 -0.000160553 -0.000767354 -0.000299485 15 6 0.000147255 0.000280827 -0.000018196 16 1 0.000016764 -0.000003008 0.000014339 17 1 0.000003948 -0.000035001 0.000011984 18 1 0.000016232 0.000013409 0.000044678 19 1 0.000317675 0.000276758 0.000360033 20 1 -0.000159210 0.000093887 -0.000198302 21 1 0.000083423 0.000039365 -0.000087320 22 1 -0.000096857 -0.000098700 0.000088958 23 1 0.000017075 0.000002000 -0.000120116 ------------------------------------------------------------------- Cartesian Forces: Max 0.001121672 RMS 0.000295321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001173552 RMS 0.000140625 Search for a saddle point. Step number 85 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 82 83 84 85 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00010 0.00001 0.00035 0.00226 0.00361 Eigenvalues --- 0.00556 0.00634 0.00864 0.00912 0.01045 Eigenvalues --- 0.01448 0.01477 0.01614 0.01656 0.01753 Eigenvalues --- 0.02157 0.02259 0.02414 0.02624 0.02901 Eigenvalues --- 0.03034 0.03308 0.03726 0.04026 0.04483 Eigenvalues --- 0.04734 0.05511 0.05600 0.05672 0.05774 Eigenvalues --- 0.06487 0.07265 0.08519 0.08587 0.08890 Eigenvalues --- 0.09971 0.10186 0.11194 0.13483 0.17748 Eigenvalues --- 0.20572 0.21380 0.22722 0.22935 0.23543 Eigenvalues --- 0.23936 0.25092 0.25374 0.26213 0.26470 Eigenvalues --- 0.26640 0.27607 0.28470 0.29240 0.29997 Eigenvalues --- 0.31599 0.32315 0.32765 0.39112 0.42091 Eigenvalues --- 0.58012 0.58882 0.67595 Eigenvectors required to have negative eigenvalues: R12 R14 R11 R8 R13 1 -0.69548 -0.33707 -0.29674 -0.25031 -0.14913 A50 A47 A49 A46 D48 1 -0.11716 -0.10580 0.09720 0.09518 0.08875 RFO step: Lambda0=4.056900524D-05 Lambda=-3.60238408D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.514 Iteration 1 RMS(Cart)= 0.03119392 RMS(Int)= 0.00341876 Iteration 2 RMS(Cart)= 0.00294721 RMS(Int)= 0.00035320 Iteration 3 RMS(Cart)= 0.00000619 RMS(Int)= 0.00035316 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07381 -0.00001 0.00000 -0.00003 -0.00003 2.07379 R2 2.07358 0.00001 0.00000 0.00003 0.00003 2.07361 R3 2.75490 0.00030 0.00000 0.00001 0.00006 2.75496 R4 2.75594 0.00009 0.00000 0.00002 0.00007 2.75601 R5 2.53969 0.00117 0.00000 -0.00054 -0.00017 2.53952 R6 2.02228 0.00016 0.00000 -0.00120 0.00000 2.02228 R7 2.65247 -0.00002 0.00000 0.00016 0.00014 2.65262 R8 7.31727 0.00002 0.00000 0.04001 0.03909 7.35636 R9 2.01832 0.00013 0.00000 -0.00025 0.00005 2.01837 R10 2.65413 -0.00006 0.00000 -0.00022 -0.00024 2.65390 R11 5.57429 -0.00005 0.00000 0.07652 0.07780 5.65210 R12 5.89455 0.00011 0.00000 0.25065 0.25042 6.14497 R13 5.89972 0.00023 0.00000 0.00893 0.00860 5.90832 R14 7.86105 -0.00028 0.00000 -0.03598 -0.03573 7.82532 R15 2.76888 0.00018 0.00000 -0.00011 -0.00023 2.76865 R16 2.53667 0.00034 0.00000 0.00009 -0.00011 2.53656 R17 2.05545 0.00002 0.00000 0.00002 0.00002 2.05547 R18 2.53681 0.00016 0.00000 -0.00012 -0.00001 2.53679 R19 2.05561 0.00003 0.00000 0.00003 0.00003 2.05564 R20 2.83985 -0.00023 0.00000 -0.00010 -0.00021 2.83964 R21 2.05370 -0.00002 0.00000 0.00017 0.00017 2.05386 R22 2.91269 -0.00060 0.00000 0.00066 0.00023 2.91292 R23 2.09284 -0.00037 0.00000 -0.00036 -0.00032 2.09252 R24 2.10253 -0.00007 0.00000 -0.00003 -0.00003 2.10250 R25 2.83774 0.00030 0.00000 0.00023 0.00026 2.83800 R26 2.10125 0.00009 0.00000 0.00083 0.00029 2.10154 R27 2.09199 0.00001 0.00000 0.00021 0.00021 2.09220 R28 2.05401 0.00001 0.00000 0.00014 0.00014 2.05415 A1 2.03250 0.00000 0.00000 -0.00001 0.00000 2.03249 A2 1.89231 -0.00005 0.00000 0.00010 0.00005 1.89236 A3 1.89258 -0.00010 0.00000 -0.00006 -0.00005 1.89253 A4 1.89259 -0.00004 0.00000 -0.00012 -0.00010 1.89249 A5 1.89176 -0.00006 0.00000 0.00012 0.00007 1.89184 A6 1.85427 0.00029 0.00000 -0.00004 0.00003 1.85430 A7 2.37806 -0.00008 0.00000 0.00029 0.00077 2.37882 A8 1.92927 0.00020 0.00000 -0.00018 -0.00022 1.92905 A9 1.93138 -0.00012 0.00000 -0.03394 -0.03475 1.89663 A10 1.97571 -0.00011 0.00000 -0.00007 -0.00051 1.97520 A11 2.40996 -0.00007 0.00000 0.03692 0.03755 2.44751 A12 2.37912 0.00003 0.00000 -0.00095 -0.00103 2.37809 A13 1.93195 -0.00034 0.00000 0.00039 0.00036 1.93231 A14 1.97205 0.00031 0.00000 0.00058 0.00069 1.97274 A15 2.13257 -0.00009 0.00000 -0.05152 -0.05185 2.08072 A16 0.71446 0.00006 0.00000 -0.02344 -0.02345 0.69101 A17 2.08188 -0.00009 0.00000 0.02685 0.02622 2.10810 A18 2.16910 -0.00016 0.00000 0.05862 0.05839 2.22749 A19 0.53181 -0.00004 0.00000 0.00422 0.00418 0.53599 A20 1.85364 0.00006 0.00000 -0.00016 -0.00016 1.85348 A21 1.85561 -0.00021 0.00000 0.00000 0.00000 1.85561 A22 2.10384 -0.00012 0.00000 0.00057 0.00024 2.10408 A23 2.04129 0.00005 0.00000 -0.00028 -0.00011 2.04118 A24 2.13798 0.00007 0.00000 -0.00030 -0.00013 2.13785 A25 2.10403 -0.00008 0.00000 0.00014 0.00031 2.10434 A26 2.04093 0.00006 0.00000 0.00011 0.00002 2.04095 A27 2.13821 0.00002 0.00000 -0.00024 -0.00033 2.13788 A28 1.32194 0.00010 0.00000 -0.00760 -0.00821 1.31373 A29 2.09188 -0.00005 0.00000 -0.02234 -0.02235 2.06953 A30 1.36642 -0.00005 0.00000 0.02769 0.02817 1.39459 A31 2.12233 0.00003 0.00000 0.00078 0.00088 2.12321 A32 2.13919 -0.00007 0.00000 -0.00075 -0.00092 2.13828 A33 2.02103 0.00004 0.00000 -0.00004 0.00004 2.02107 A34 1.96977 0.00024 0.00000 0.00188 0.00157 1.97134 A35 1.93307 0.00000 0.00000 -0.00123 -0.00102 1.93205 A36 1.88343 -0.00004 0.00000 -0.00008 -0.00014 1.88329 A37 1.91453 -0.00016 0.00000 0.00003 -0.00024 1.91429 A38 1.91182 -0.00006 0.00000 -0.00058 -0.00023 1.91159 A39 1.84682 0.00001 0.00000 -0.00015 -0.00004 1.84678 A40 1.96986 -0.00002 0.00000 0.00130 0.00159 1.97146 A41 1.91271 0.00006 0.00000 0.00077 0.00026 1.91297 A42 1.91248 -0.00006 0.00000 -0.00106 -0.00086 1.91162 A43 1.88677 0.00002 0.00000 -0.00002 0.00004 1.88681 A44 1.92998 0.00002 0.00000 -0.00079 -0.00092 1.92906 A45 1.84783 -0.00001 0.00000 -0.00027 -0.00021 1.84762 A46 1.05831 0.00013 0.00000 -0.01726 -0.01710 1.04121 A47 1.67315 -0.00003 0.00000 0.03396 0.03374 1.70689 A48 1.97676 -0.00004 0.00000 -0.01776 -0.01770 1.95906 A49 1.14122 0.00015 0.00000 -0.02502 -0.02488 1.11634 A50 1.74715 -0.00002 0.00000 0.05232 0.05206 1.79921 A51 1.81630 -0.00007 0.00000 -0.02646 -0.02620 1.79010 A52 2.12195 -0.00003 0.00000 0.00097 0.00107 2.12303 A53 2.13800 0.00002 0.00000 0.00031 0.00002 2.13801 A54 2.02288 0.00001 0.00000 -0.00126 -0.00107 2.02181 A55 1.36812 0.00012 0.00000 0.00049 -0.00001 1.36811 A56 1.79531 -0.00004 0.00000 -0.02627 -0.02623 1.76908 D1 2.02355 0.00004 0.00000 0.00137 0.00133 2.02489 D2 -2.03784 -0.00002 0.00000 0.00135 0.00129 -2.03655 D3 -0.00755 0.00004 0.00000 0.00142 0.00135 -0.00620 D4 -2.02319 -0.00009 0.00000 -0.00146 -0.00151 -2.02470 D5 2.03858 0.00003 0.00000 -0.00149 -0.00153 2.03706 D6 0.00774 -0.00004 0.00000 -0.00139 -0.00146 0.00627 D7 0.03388 -0.00008 0.00000 -0.00399 -0.00506 0.02882 D8 -3.12075 -0.00009 0.00000 -0.00237 -0.00302 -3.12378 D9 -3.12825 0.00000 0.00000 -0.00157 -0.00224 -3.13049 D10 0.00031 -0.00001 0.00000 0.00005 -0.00021 0.00010 D11 0.15144 -0.00002 0.00000 -0.02065 -0.02060 0.13084 D12 -3.00319 -0.00003 0.00000 -0.01903 -0.01856 -3.02175 D13 -0.60480 0.00010 0.00000 0.04537 0.04452 -0.56028 D14 2.55771 0.00001 0.00000 0.04291 0.04165 2.59936 D15 -0.00514 0.00003 0.00000 0.00086 0.00106 -0.00408 D16 3.12101 0.00010 0.00000 0.00269 0.00319 3.12420 D17 2.94244 0.00007 0.00000 0.01723 0.01723 2.95967 D18 1.25028 0.00001 0.00000 0.05297 0.05226 1.30253 D19 -0.89838 0.00005 0.00000 0.06816 0.06755 -0.83084 D20 -3.01854 0.00008 0.00000 0.05717 0.05673 -2.96181 D21 -1.69715 -0.00006 0.00000 0.03408 0.03387 -1.66328 D22 2.43737 -0.00001 0.00000 0.04927 0.04917 2.48654 D23 0.31722 0.00001 0.00000 0.03828 0.03835 0.35556 D24 -0.34228 0.00009 0.00000 -0.03758 -0.03760 -0.37988 D25 0.27813 0.00000 0.00000 -0.02143 -0.02180 0.25633 D26 2.81256 0.00010 0.00000 -0.03922 -0.03966 2.77290 D27 -2.85022 0.00002 0.00000 -0.02308 -0.02386 -2.87408 D28 0.00466 -0.00002 0.00000 -0.00094 -0.00074 0.00392 D29 3.13647 -0.00003 0.00000 0.00027 0.00078 3.13725 D30 2.34481 -0.00005 0.00000 -0.01947 -0.01959 2.32522 D31 0.24643 -0.00002 0.00000 0.00026 0.00066 0.24710 D32 -1.85038 0.00000 0.00000 -0.00964 -0.00885 -1.85923 D33 2.07140 -0.00005 0.00000 0.00561 0.00658 2.07798 D34 -0.33916 0.00001 0.00000 0.00515 0.00480 -0.33435 D35 -0.59959 -0.00021 0.00000 0.07197 0.07210 -0.52748 D36 1.46904 -0.00013 0.00000 0.06845 0.06885 1.53788 D37 -2.83896 -0.00011 0.00000 0.08279 0.08295 -2.75601 D38 -2.49644 -0.00003 0.00000 -0.00062 -0.00086 -2.49730 D39 -0.42782 0.00005 0.00000 -0.00414 -0.00412 -0.43194 D40 1.54737 0.00007 0.00000 0.01019 0.00999 1.55736 D41 -1.05773 -0.00008 0.00000 0.05320 0.05364 -1.00409 D42 0.52183 -0.00001 0.00000 0.01262 0.01258 0.53440 D43 -0.20507 0.00004 0.00000 0.00265 0.00275 -0.20232 D44 2.94201 0.00004 0.00000 0.00249 0.00231 2.94432 D45 2.92377 0.00002 0.00000 0.00249 0.00274 2.92651 D46 -0.21234 0.00002 0.00000 0.00234 0.00230 -0.21004 D47 -1.39613 -0.00002 0.00000 -0.03092 -0.03065 -1.42678 D48 -1.55078 -0.00003 0.00000 -0.04809 -0.04792 -1.59870 D49 -0.03509 0.00005 0.00000 0.00200 0.00216 -0.03293 D50 3.13646 -0.00003 0.00000 0.00119 0.00139 3.13785 D51 1.75894 0.00000 0.00000 -0.03076 -0.03064 1.72830 D52 1.60429 -0.00002 0.00000 -0.04793 -0.04791 1.55638 D53 3.11998 0.00007 0.00000 0.00216 0.00217 3.12215 D54 0.00835 -0.00002 0.00000 0.00135 0.00140 0.00975 D55 2.00989 -0.00001 0.00000 -0.03075 -0.03128 1.97861 D56 -0.02400 -0.00001 0.00000 -0.00026 -0.00046 -0.02446 D57 -3.12581 0.00004 0.00000 -0.00011 -0.00048 -3.12629 D58 -1.13750 -0.00001 0.00000 -0.03058 -0.03082 -1.16832 D59 3.11179 0.00000 0.00000 -0.00010 0.00001 3.11180 D60 0.00998 0.00005 0.00000 0.00005 -0.00002 0.00997 D61 -1.14747 -0.00004 0.00000 0.01754 0.01810 -1.12937 D62 1.00677 -0.00008 0.00000 0.01802 0.01817 1.02494 D63 3.02073 -0.00008 0.00000 0.01714 0.01749 3.03822 D64 0.44304 0.00008 0.00000 -0.00598 -0.00596 0.43708 D65 2.59728 0.00004 0.00000 -0.00550 -0.00589 2.59139 D66 -1.67195 0.00004 0.00000 -0.00638 -0.00657 -1.67851 D67 -2.73579 0.00003 0.00000 -0.00614 -0.00596 -2.74175 D68 -0.58155 -0.00001 0.00000 -0.00565 -0.00589 -0.58744 D69 1.43241 -0.00001 0.00000 -0.00654 -0.00657 1.42584 D70 -0.62608 -0.00002 0.00000 0.00985 0.01001 -0.61607 D71 1.47763 0.00004 0.00000 0.01122 0.01130 1.48893 D72 -2.78507 0.00002 0.00000 0.01073 0.01071 -2.77436 D73 -2.79055 -0.00007 0.00000 0.01008 0.01039 -2.78017 D74 -0.68684 -0.00002 0.00000 0.01146 0.01168 -0.67517 D75 1.33364 -0.00003 0.00000 0.01097 0.01109 1.34473 D76 1.47271 0.00004 0.00000 0.01058 0.01070 1.48341 D77 -2.70677 0.00010 0.00000 0.01195 0.01199 -2.69478 D78 -0.68628 0.00008 0.00000 0.01146 0.01140 -0.67488 D79 -0.59629 -0.00002 0.00000 -0.02051 -0.02066 -0.61694 D80 1.58946 0.00017 0.00000 -0.01895 -0.01954 1.56992 D81 -2.63297 0.00002 0.00000 -0.01971 -0.01995 -2.65291 D82 1.48308 0.00006 0.00000 -0.00702 -0.00741 1.47567 D83 1.62721 0.00009 0.00000 -0.00684 -0.00750 1.61970 D84 0.45383 -0.00008 0.00000 -0.00833 -0.00850 0.44534 D85 -2.71585 0.00000 0.00000 -0.00754 -0.00776 -2.72361 D86 -0.63540 -0.00001 0.00000 -0.00881 -0.00878 -0.64418 D87 -0.49126 0.00002 0.00000 -0.00863 -0.00888 -0.50015 D88 -1.66464 -0.00015 0.00000 -0.01012 -0.00987 -1.67451 D89 1.44886 -0.00008 0.00000 -0.00933 -0.00914 1.43973 D90 -2.65082 -0.00002 0.00000 -0.00805 -0.00806 -2.65888 D91 -2.50668 0.00001 0.00000 -0.00787 -0.00816 -2.51484 D92 2.60313 -0.00016 0.00000 -0.00936 -0.00915 2.59398 D93 -0.56656 -0.00008 0.00000 -0.00857 -0.00841 -0.57497 D94 -1.68616 -0.00006 0.00000 -0.01619 -0.01586 -1.70202 D95 0.46732 -0.00003 0.00000 -0.01412 -0.01371 0.45362 D96 2.53586 -0.00001 0.00000 -0.01519 -0.01487 2.52099 Item Value Threshold Converged? Maximum Force 0.001174 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.148117 0.001800 NO RMS Displacement 0.033305 0.001200 NO Predicted change in Energy= 2.117250D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.870913 -0.024542 -0.345267 2 6 0 1.655721 0.533884 -0.175283 3 6 0 1.711350 -0.747315 -0.577011 4 1 0 4.442857 -0.282423 0.555102 5 1 0 0.885063 1.238246 0.059594 6 1 0 1.005441 -1.509736 -0.824373 7 1 0 4.453617 0.276632 -1.224943 8 8 0 3.044391 -1.168878 -0.709576 9 8 0 2.948804 1.055205 -0.012344 10 6 0 -1.359642 0.675121 1.425982 11 6 0 -1.203858 -0.760013 1.175654 12 6 0 -1.934689 -1.371398 0.230049 13 6 0 -2.955365 -0.625813 -0.582572 14 6 0 -2.659090 0.883679 -0.681166 15 6 0 -2.054142 1.445042 0.573553 16 1 0 -0.900762 1.070638 2.329369 17 1 0 -0.480856 -1.291826 1.790263 18 1 0 -1.854843 -2.436217 0.027457 19 1 0 -3.037129 -1.056988 -1.599209 20 1 0 -1.952733 1.071339 -1.519365 21 1 0 -2.192369 2.511812 0.730028 22 1 0 -3.588124 1.426963 -0.940980 23 1 0 -3.949536 -0.779382 -0.107273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290810 0.000000 3 C 2.289065 1.343857 0.000000 4 H 1.097400 2.994653 2.993148 0.000000 5 H 3.267086 1.070144 2.242871 3.900752 0.000000 6 H 3.262863 2.240662 1.068074 3.901933 2.889168 7 H 1.097305 2.999364 2.998051 1.865802 3.912712 8 O 1.457863 2.261254 1.404381 2.083488 3.323938 9 O 1.458416 1.403705 2.258145 2.084091 2.073092 10 C 5.566467 3.417077 3.932722 5.945109 2.687532 11 C 5.348591 3.417075 3.401535 5.700752 3.098745 12 C 5.987489 4.084781 3.786083 6.478010 3.845815 13 C 6.856815 4.772096 4.668300 7.493058 4.316941 14 C 6.601412 4.358426 4.666020 7.302452 3.638058 15 C 6.173345 3.892820 4.506568 6.722758 2.990960 16 H 5.578708 3.618977 4.309888 5.790774 2.892947 17 H 5.010428 3.429512 3.272040 5.175661 3.355922 18 H 6.224097 4.602898 3.991930 6.676696 4.583644 19 H 7.096432 5.155703 4.867118 7.822480 4.837696 20 H 6.041052 3.887976 4.197742 6.858546 3.251777 21 H 6.659786 4.420361 5.250647 7.201707 3.397358 22 H 7.622268 5.374178 5.739720 8.346072 4.587609 23 H 7.860398 5.757448 5.680433 8.433148 5.241375 6 7 8 9 10 6 H 0.000000 7 H 3.904034 0.000000 8 O 2.070430 2.083511 0.000000 9 O 3.318881 2.083515 2.332769 0.000000 10 C 3.928272 6.401576 5.230339 4.558065 0.000000 11 C 3.072979 6.232538 4.665714 4.685185 1.465108 12 C 3.126549 6.755994 5.071010 5.458540 2.439093 13 C 4.065437 7.491333 6.025622 6.165241 2.876291 14 C 4.379239 7.159246 6.061641 5.650241 2.484378 15 C 4.477271 6.852058 5.871459 5.052199 1.342291 16 H 4.498670 6.475566 5.460298 4.505887 1.087710 17 H 3.015441 5.991706 4.323387 4.529957 2.184913 18 H 3.124934 6.980310 5.113889 5.938572 3.446958 19 H 4.140980 7.617735 6.147263 6.543003 3.868584 20 H 3.986948 6.462164 5.535844 5.128005 3.030481 21 H 5.367961 7.279222 6.560762 5.394857 2.133359 22 H 5.453314 8.128560 7.126162 6.613017 3.336751 23 H 5.059590 8.542678 7.030611 7.138755 3.342754 11 12 13 14 15 11 C 0.000000 12 C 1.342413 0.000000 13 C 2.485387 1.502675 0.000000 14 C 2.875275 2.537803 1.541449 0.000000 15 C 2.438806 2.839823 2.537177 1.501802 0.000000 16 H 2.184996 3.382260 3.946991 3.491417 2.133859 17 H 1.087797 2.134064 3.492437 3.947846 3.383203 18 H 2.133494 1.086857 2.204733 3.488649 3.924552 19 H 3.339002 2.158799 1.107315 2.179886 3.456488 20 H 3.343321 3.004620 2.182471 1.112086 2.128437 21 H 3.446821 3.923735 3.485653 2.204567 1.087010 22 H 3.866229 3.454849 2.177781 1.107142 2.155745 23 H 3.030681 2.126941 1.112596 2.181829 3.000684 16 17 18 19 20 16 H 0.000000 17 H 2.459308 0.000000 18 H 4.301988 2.510967 0.000000 19 H 4.952229 4.251846 2.438465 0.000000 20 H 3.989912 4.324882 3.834735 2.389993 0.000000 21 H 2.510602 4.303608 5.009044 4.344571 2.681820 22 H 4.247830 4.950416 4.343535 2.628093 1.770735 23 H 4.319123 3.986852 2.674134 1.770713 3.066985 21 22 23 21 H 0.000000 22 H 2.432549 0.000000 23 H 3.823699 2.386136 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.748189 0.098166 -0.062109 2 6 0 1.508727 0.559050 -0.204256 3 6 0 1.641035 -0.777733 -0.242450 4 1 0 4.252513 0.119860 0.912300 5 1 0 0.697707 1.257009 -0.221768 6 1 0 0.984385 -1.616045 -0.325057 7 1 0 4.390727 0.187092 -0.947160 8 8 0 2.994099 -1.145428 -0.163043 9 8 0 2.765410 1.175160 -0.096809 10 6 0 -1.631340 0.953497 1.084465 11 6 0 -1.406483 -0.485867 1.240078 12 6 0 -2.035608 -1.365122 0.444349 13 6 0 -3.010782 -0.918718 -0.608168 14 6 0 -2.759185 0.524640 -1.087212 15 6 0 -2.279190 1.430710 0.010081 16 1 0 -1.262222 1.598804 1.878469 17 1 0 -0.718798 -0.795289 2.024073 18 1 0 -1.902982 -2.439509 0.541102 19 1 0 -2.993738 -1.607629 -1.474919 20 1 0 -1.993021 0.522069 -1.893264 21 1 0 -2.466234 2.491550 -0.135602 22 1 0 -3.681695 0.927773 -1.547889 23 1 0 -4.034888 -0.995284 -0.180135 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2341515 0.4911505 0.4559850 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 343.3696189711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.007895 -0.001118 0.002231 Ang= 0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590377342086E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9984 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 -0.000029258 0.000117089 -0.000080452 2 6 0.000494622 0.000817341 0.000712561 3 6 -0.000408719 -0.001173285 -0.000930503 4 1 0.000002936 0.000034914 -0.000007640 5 1 0.000019655 0.000237518 -0.000143353 6 1 -0.000103096 -0.000425496 0.000213035 7 1 0.000002936 0.000020535 -0.000002153 8 8 -0.000086464 0.000001621 -0.000026248 9 8 0.000066714 0.000380810 0.000214307 10 6 -0.000053876 -0.000046727 0.000348911 11 6 0.000005099 -0.000224661 0.000167182 12 6 -0.000367982 0.000224051 -0.000338237 13 6 0.000373896 0.000334118 0.000180337 14 6 -0.000055932 -0.000751599 -0.000261247 15 6 -0.000001551 0.000217451 -0.000150312 16 1 0.000019656 -0.000000031 0.000017237 17 1 0.000010113 -0.000036355 0.000018300 18 1 -0.000010592 0.000023952 0.000000360 19 1 0.000275731 0.000257386 0.000234707 20 1 -0.000188957 0.000045318 -0.000085497 21 1 0.000084469 0.000021176 -0.000057025 22 1 -0.000065777 -0.000076773 0.000078681 23 1 0.000016377 0.000001648 -0.000102948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001173285 RMS 0.000298541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001255222 RMS 0.000143350 Search for a saddle point. Step number 86 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 79 80 81 82 83 84 85 86 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00025 0.00001 0.00013 0.00219 0.00349 Eigenvalues --- 0.00555 0.00627 0.00867 0.00897 0.01046 Eigenvalues --- 0.01446 0.01477 0.01607 0.01666 0.01764 Eigenvalues --- 0.02157 0.02260 0.02421 0.02622 0.02910 Eigenvalues --- 0.03045 0.03306 0.03709 0.04012 0.04523 Eigenvalues --- 0.04708 0.05515 0.05612 0.05672 0.05784 Eigenvalues --- 0.06472 0.07265 0.08519 0.08611 0.08890 Eigenvalues --- 0.09968 0.10190 0.11218 0.13510 0.17877 Eigenvalues --- 0.20550 0.21426 0.22719 0.22946 0.23542 Eigenvalues --- 0.23935 0.25092 0.25378 0.26215 0.26472 Eigenvalues --- 0.26636 0.27605 0.28474 0.29242 0.30032 Eigenvalues --- 0.31604 0.32316 0.32760 0.39157 0.42102 Eigenvalues --- 0.57981 0.58956 0.67585 Eigenvectors required to have negative eigenvalues: R12 R14 D17 D23 D26 1 0.33223 0.29638 0.28323 -0.24374 0.23826 D21 D22 D24 D27 D13 1 -0.23626 -0.22686 0.22050 0.22009 -0.20592 RFO step: Lambda0=1.759436514D-05 Lambda=-6.00444411D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.637 Iteration 1 RMS(Cart)= 0.03060945 RMS(Int)= 0.00029973 Iteration 2 RMS(Cart)= 0.00034427 RMS(Int)= 0.00012385 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07379 -0.00001 0.00000 -0.00001 -0.00001 2.07378 R2 2.07361 0.00001 0.00000 -0.00003 -0.00003 2.07358 R3 2.75496 0.00034 0.00000 0.00002 0.00004 2.75500 R4 2.75601 0.00006 0.00000 0.00012 0.00014 2.75614 R5 2.53952 0.00126 0.00000 0.00079 0.00072 2.54024 R6 2.02228 0.00008 0.00000 0.00119 0.00109 2.02337 R7 2.65262 0.00002 0.00000 -0.00014 -0.00015 2.65247 R8 7.35636 0.00000 0.00000 -0.09238 -0.09239 7.26398 R9 2.01837 0.00013 0.00000 0.00005 0.00006 2.01842 R10 2.65390 -0.00007 0.00000 -0.00014 -0.00015 2.65375 R11 5.65210 -0.00003 0.00000 -0.08975 -0.08980 5.56229 R12 6.14497 0.00011 0.00000 -0.16794 -0.16787 5.97709 R13 5.90832 0.00018 0.00000 -0.06168 -0.06126 5.84706 R14 7.82532 -0.00029 0.00000 -0.18126 -0.18161 7.64370 R15 2.76865 0.00017 0.00000 0.00030 0.00033 2.76898 R16 2.53656 0.00032 0.00000 -0.00010 -0.00008 2.53649 R17 2.05547 0.00002 0.00000 -0.00009 -0.00009 2.05539 R18 2.53679 0.00012 0.00000 0.00003 0.00000 2.53679 R19 2.05564 0.00003 0.00000 -0.00012 -0.00012 2.05552 R20 2.83964 -0.00024 0.00000 -0.00043 -0.00018 2.83946 R21 2.05386 -0.00002 0.00000 -0.00017 -0.00017 2.05369 R22 2.91292 -0.00064 0.00000 -0.00057 -0.00054 2.91238 R23 2.09252 -0.00025 0.00000 -0.00142 -0.00148 2.09105 R24 2.10250 -0.00006 0.00000 0.00005 0.00005 2.10255 R25 2.83800 0.00016 0.00000 0.00084 0.00075 2.83875 R26 2.10154 -0.00001 0.00000 -0.00012 -0.00013 2.10141 R27 2.09220 0.00000 0.00000 -0.00020 -0.00020 2.09200 R28 2.05415 0.00000 0.00000 -0.00019 -0.00019 2.05396 A1 2.03249 0.00000 0.00000 0.00002 0.00002 2.03251 A2 1.89236 -0.00005 0.00000 0.00009 0.00008 1.89244 A3 1.89253 -0.00010 0.00000 -0.00022 -0.00023 1.89230 A4 1.89249 -0.00004 0.00000 -0.00019 -0.00018 1.89231 A5 1.89184 -0.00007 0.00000 0.00012 0.00012 1.89196 A6 1.85430 0.00030 0.00000 0.00021 0.00021 1.85451 A7 2.37882 -0.00014 0.00000 0.00022 0.00003 2.37886 A8 1.92905 0.00024 0.00000 -0.00009 -0.00006 1.92899 A9 1.89663 -0.00016 0.00000 -0.00242 -0.00245 1.89419 A10 1.97520 -0.00010 0.00000 -0.00016 -0.00001 1.97519 A11 2.44751 -0.00007 0.00000 0.00298 0.00296 2.45047 A12 2.37809 0.00008 0.00000 -0.00093 -0.00101 2.37709 A13 1.93231 -0.00041 0.00000 0.00000 0.00001 1.93232 A14 1.97274 0.00032 0.00000 0.00092 0.00098 1.97372 A15 2.08072 -0.00005 0.00000 -0.03066 -0.03081 2.04991 A16 0.69101 0.00002 0.00000 0.01774 0.01797 0.70898 A17 2.10810 -0.00013 0.00000 -0.00127 -0.00150 2.10660 A18 2.22749 -0.00020 0.00000 0.01268 0.01285 2.24034 A19 0.53599 -0.00003 0.00000 0.01890 0.01899 0.55498 A20 1.85348 0.00011 0.00000 -0.00007 -0.00009 1.85339 A21 1.85561 -0.00023 0.00000 -0.00004 -0.00007 1.85554 A22 2.10408 -0.00013 0.00000 -0.00020 -0.00030 2.10378 A23 2.04118 0.00005 0.00000 -0.00019 -0.00014 2.04104 A24 2.13785 0.00007 0.00000 0.00040 0.00045 2.13830 A25 2.10434 -0.00009 0.00000 -0.00049 -0.00065 2.10369 A26 2.04095 0.00007 0.00000 0.00019 0.00026 2.04122 A27 2.13788 0.00002 0.00000 0.00031 0.00039 2.13828 A28 1.31373 0.00011 0.00000 0.03230 0.03252 1.34625 A29 2.06953 -0.00005 0.00000 -0.04489 -0.04489 2.02465 A30 1.39459 -0.00005 0.00000 0.00583 0.00590 1.40049 A31 2.12321 0.00002 0.00000 -0.00133 -0.00109 2.12212 A32 2.13828 -0.00004 0.00000 -0.00087 -0.00113 2.13715 A33 2.02107 0.00002 0.00000 0.00223 0.00224 2.02331 A34 1.97134 0.00023 0.00000 -0.00096 -0.00117 1.97017 A35 1.93205 0.00001 0.00000 0.00090 0.00105 1.93310 A36 1.88329 -0.00004 0.00000 0.00014 0.00020 1.88349 A37 1.91429 -0.00016 0.00000 -0.00035 -0.00031 1.91399 A38 1.91159 -0.00007 0.00000 -0.00009 -0.00001 1.91158 A39 1.84678 0.00001 0.00000 0.00045 0.00034 1.84712 A40 1.97146 0.00000 0.00000 -0.00243 -0.00250 1.96896 A41 1.91297 0.00005 0.00000 -0.00052 -0.00036 1.91261 A42 1.91162 -0.00006 0.00000 0.00065 0.00063 1.91225 A43 1.88681 0.00002 0.00000 0.00129 0.00112 1.88793 A44 1.92906 0.00000 0.00000 0.00080 0.00091 1.92997 A45 1.84762 0.00000 0.00000 0.00039 0.00037 1.84799 A46 1.04121 0.00011 0.00000 0.03100 0.03102 1.07223 A47 1.70689 -0.00001 0.00000 -0.02666 -0.02679 1.68010 A48 1.95906 -0.00005 0.00000 -0.00267 -0.00269 1.95637 A49 1.11634 0.00012 0.00000 0.02838 0.02832 1.14466 A50 1.79921 -0.00001 0.00000 -0.02215 -0.02225 1.77696 A51 1.79010 -0.00007 0.00000 -0.00591 -0.00584 1.78426 A52 2.12303 -0.00002 0.00000 -0.00087 -0.00064 2.12239 A53 2.13801 0.00001 0.00000 0.00033 0.00032 2.13833 A54 2.02181 0.00002 0.00000 0.00055 0.00033 2.02214 A55 1.36811 0.00010 0.00000 0.01439 0.01419 1.38230 A56 1.76908 -0.00002 0.00000 0.01534 0.01514 1.78422 D1 2.02489 0.00004 0.00000 -0.00011 -0.00011 2.02478 D2 -2.03655 -0.00002 0.00000 -0.00015 -0.00015 -2.03670 D3 -0.00620 0.00003 0.00000 0.00000 0.00001 -0.00620 D4 -2.02470 -0.00008 0.00000 -0.00064 -0.00065 -2.02535 D5 2.03706 0.00004 0.00000 -0.00060 -0.00060 2.03646 D6 0.00627 -0.00004 0.00000 -0.00054 -0.00056 0.00571 D7 0.02882 -0.00006 0.00000 0.00370 0.00375 0.03256 D8 -3.12378 -0.00008 0.00000 0.00148 0.00152 -3.12225 D9 -3.13049 0.00001 0.00000 0.00126 0.00124 -3.12925 D10 0.00010 -0.00001 0.00000 -0.00097 -0.00098 -0.00088 D11 0.13084 -0.00001 0.00000 -0.00180 -0.00178 0.12906 D12 -3.02175 -0.00003 0.00000 -0.00403 -0.00400 -3.02575 D13 -0.56028 0.00009 0.00000 -0.00582 -0.00568 -0.56595 D14 2.59936 0.00002 0.00000 -0.00333 -0.00312 2.59623 D15 -0.00408 0.00003 0.00000 0.00093 0.00095 -0.00313 D16 3.12420 0.00008 0.00000 -0.00090 -0.00093 3.12327 D17 2.95967 0.00007 0.00000 0.00472 0.00469 2.96435 D18 1.30253 0.00002 0.00000 0.01702 0.01679 1.31932 D19 -0.83084 0.00006 0.00000 0.00832 0.00832 -0.82251 D20 -2.96181 0.00007 0.00000 0.02396 0.02386 -2.93795 D21 -1.66328 -0.00005 0.00000 0.01314 0.01296 -1.65032 D22 2.48654 0.00000 0.00000 0.00444 0.00449 2.49103 D23 0.35556 0.00000 0.00000 0.02009 0.02003 0.37559 D24 -0.37988 0.00008 0.00000 -0.02146 -0.02142 -0.40129 D25 0.25633 -0.00001 0.00000 0.00127 0.00133 0.25766 D26 2.77290 0.00010 0.00000 -0.01919 -0.01915 2.75375 D27 -2.87408 0.00001 0.00000 0.00354 0.00359 -2.87048 D28 0.00392 -0.00002 0.00000 0.00058 0.00059 0.00450 D29 3.13725 -0.00003 0.00000 -0.00110 -0.00110 3.13615 D30 2.32522 -0.00004 0.00000 -0.00340 -0.00348 2.32173 D31 0.24710 -0.00002 0.00000 -0.01180 -0.01172 0.23538 D32 -1.85923 -0.00001 0.00000 -0.00122 -0.00129 -1.86051 D33 2.07798 -0.00002 0.00000 0.03197 0.03188 2.10987 D34 -0.33435 0.00001 0.00000 0.01327 0.01334 -0.32101 D35 -0.52748 -0.00020 0.00000 0.01752 0.01792 -0.50956 D36 1.53788 -0.00013 0.00000 0.03163 0.03133 1.56921 D37 -2.75601 -0.00014 0.00000 0.03506 0.03498 -2.72103 D38 -2.49730 -0.00003 0.00000 -0.00812 -0.00783 -2.50513 D39 -0.43194 0.00004 0.00000 0.00599 0.00558 -0.42635 D40 1.55736 0.00004 0.00000 0.00942 0.00924 1.56659 D41 -1.00409 -0.00007 0.00000 0.01411 0.01395 -0.99014 D42 0.53440 -0.00003 0.00000 0.00534 0.00523 0.53963 D43 -0.20232 0.00003 0.00000 -0.00479 -0.00472 -0.20704 D44 2.94432 0.00004 0.00000 -0.00594 -0.00587 2.93845 D45 2.92651 0.00001 0.00000 -0.00428 -0.00422 2.92229 D46 -0.21004 0.00002 0.00000 -0.00544 -0.00537 -0.21540 D47 -1.42678 -0.00004 0.00000 0.01446 0.01453 -1.41225 D48 -1.59870 -0.00004 0.00000 0.01143 0.01150 -1.58720 D49 -0.03293 0.00004 0.00000 0.00120 0.00117 -0.03176 D50 3.13785 -0.00003 0.00000 0.00080 0.00083 3.13868 D51 1.72830 -0.00002 0.00000 0.01394 0.01400 1.74230 D52 1.55638 -0.00002 0.00000 0.01090 0.01097 1.56735 D53 3.12215 0.00006 0.00000 0.00068 0.00064 3.12280 D54 0.00975 -0.00001 0.00000 0.00027 0.00030 0.01005 D55 1.97861 0.00001 0.00000 -0.03514 -0.03487 1.94373 D56 -0.02446 0.00001 0.00000 -0.00042 -0.00051 -0.02497 D57 -3.12629 0.00005 0.00000 -0.00125 -0.00126 -3.12755 D58 -1.16832 0.00000 0.00000 -0.03392 -0.03366 -1.20198 D59 3.11180 0.00000 0.00000 0.00080 0.00070 3.11250 D60 0.00997 0.00004 0.00000 -0.00002 -0.00004 0.00992 D61 -1.12937 -0.00005 0.00000 -0.00501 -0.00493 -1.13430 D62 1.02494 -0.00008 0.00000 -0.00549 -0.00540 1.01954 D63 3.03822 -0.00009 0.00000 -0.00438 -0.00431 3.03391 D64 0.43708 0.00007 0.00000 0.00849 0.00855 0.44563 D65 2.59139 0.00003 0.00000 0.00801 0.00808 2.59947 D66 -1.67851 0.00003 0.00000 0.00911 0.00916 -1.66935 D67 -2.74175 0.00003 0.00000 0.00920 0.00918 -2.73257 D68 -0.58744 -0.00001 0.00000 0.00872 0.00871 -0.57873 D69 1.42584 -0.00001 0.00000 0.00982 0.00979 1.43564 D70 -0.61607 -0.00004 0.00000 -0.01101 -0.01096 -0.62703 D71 1.48893 0.00002 0.00000 -0.01135 -0.01144 1.47749 D72 -2.77436 0.00001 0.00000 -0.01081 -0.01084 -2.78520 D73 -2.78017 -0.00010 0.00000 -0.01123 -0.01125 -2.79142 D74 -0.67517 -0.00004 0.00000 -0.01157 -0.01174 -0.68690 D75 1.34473 -0.00005 0.00000 -0.01103 -0.01113 1.33360 D76 1.48341 0.00002 0.00000 -0.01153 -0.01148 1.47192 D77 -2.69478 0.00008 0.00000 -0.01187 -0.01197 -2.70674 D78 -0.67488 0.00007 0.00000 -0.01133 -0.01136 -0.68624 D79 -0.61694 -0.00002 0.00000 -0.02191 -0.02185 -0.63880 D80 1.56992 0.00017 0.00000 -0.02275 -0.02284 1.54708 D81 -2.65291 0.00001 0.00000 -0.02279 -0.02281 -2.67573 D82 1.47567 0.00008 0.00000 0.02670 0.02654 1.50222 D83 1.61970 0.00009 0.00000 0.02719 0.02702 1.64672 D84 0.44534 -0.00005 0.00000 0.00649 0.00654 0.45188 D85 -2.72361 0.00002 0.00000 0.00687 0.00686 -2.71674 D86 -0.64418 0.00000 0.00000 0.02802 0.02782 -0.61636 D87 -0.50015 0.00001 0.00000 0.02851 0.02830 -0.47185 D88 -1.67451 -0.00013 0.00000 0.00782 0.00782 -1.66669 D89 1.43973 -0.00006 0.00000 0.00820 0.00814 1.44787 D90 -2.65888 -0.00001 0.00000 0.02639 0.02625 -2.63263 D91 -2.51484 0.00001 0.00000 0.02687 0.02672 -2.48812 D92 2.59398 -0.00013 0.00000 0.00618 0.00624 2.60022 D93 -0.57497 -0.00007 0.00000 0.00656 0.00656 -0.56840 D94 -1.70202 -0.00007 0.00000 -0.01334 -0.01357 -1.71559 D95 0.45362 -0.00002 0.00000 -0.01584 -0.01615 0.43746 D96 2.52099 -0.00002 0.00000 -0.01405 -0.01433 2.50666 Item Value Threshold Converged? Maximum Force 0.001255 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.152716 0.001800 NO RMS Displacement 0.030627 0.001200 NO Predicted change in Energy=-2.078635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.838667 -0.021534 -0.363628 2 6 0 1.626499 0.542843 -0.175786 3 6 0 1.675575 -0.733098 -0.595958 4 1 0 4.413737 -0.294528 0.530265 5 1 0 0.859167 1.246601 0.073943 6 1 0 0.964924 -1.488251 -0.852010 7 1 0 4.418455 0.290224 -1.241522 8 8 0 3.006354 -1.157473 -0.740884 9 8 0 2.922188 1.056696 -0.010541 10 6 0 -1.369295 0.670353 1.452762 11 6 0 -1.213867 -0.766545 1.211477 12 6 0 -1.924175 -1.377381 0.250014 13 6 0 -2.920822 -0.628235 -0.588566 14 6 0 -2.606036 0.876902 -0.691843 15 6 0 -2.034332 1.440829 0.577702 16 1 0 -0.934641 1.066272 2.367822 17 1 0 -0.508046 -1.299313 1.844830 18 1 0 -1.842989 -2.443038 0.052919 19 1 0 -2.987051 -1.065245 -1.602989 20 1 0 -1.871919 1.048956 -1.509190 21 1 0 -2.171081 2.508878 0.725823 22 1 0 -3.520509 1.427608 -0.985095 23 1 0 -3.925785 -0.767492 -0.131859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290741 0.000000 3 C 2.288945 1.344239 0.000000 4 H 1.097395 2.994728 2.993034 0.000000 5 H 3.267577 1.070719 2.243769 3.901061 0.000000 6 H 3.263155 2.240604 1.068103 3.902560 2.889289 7 H 1.097289 2.999104 2.997888 1.865794 3.913264 8 O 1.457883 2.261506 1.404304 2.083560 3.324745 9 O 1.458487 1.403624 2.258344 2.083985 2.073465 10 C 5.558854 3.412214 3.929142 5.935104 2.683141 11 C 5.344539 3.421501 3.408345 5.688301 3.105513 12 C 5.951910 4.059046 3.753528 6.435856 3.829266 13 C 6.790388 4.713803 4.597599 7.426903 4.271093 14 C 6.515299 4.276946 4.575313 7.221012 3.568016 15 C 6.125090 3.843931 4.457224 6.677672 2.943439 16 H 5.606123 3.647377 4.339926 5.816661 2.917559 17 H 5.040230 3.468820 3.323589 5.192458 3.389247 18 H 6.190186 4.583136 3.965505 6.632539 4.573349 19 H 7.015396 5.089961 4.781685 7.740571 4.790629 20 H 5.921914 3.777969 4.073626 6.743426 3.162942 21 H 6.611125 4.370332 5.201373 7.159410 3.346743 22 H 7.526202 5.284835 5.640866 8.259196 4.509532 23 H 7.803646 5.704977 5.620659 8.379125 5.195641 6 7 8 9 10 6 H 0.000000 7 H 3.904046 0.000000 8 O 2.071039 2.083385 0.000000 9 O 3.318992 2.083652 2.333029 0.000000 10 C 3.926846 6.395445 5.224876 4.550532 0.000000 11 C 3.086417 6.233539 4.666348 4.682359 1.465282 12 C 3.094130 6.725663 5.033921 5.429536 2.438793 13 C 3.988489 7.425288 5.952705 6.108508 2.874123 14 C 4.286182 7.070347 5.969925 5.572949 2.484255 15 C 4.429348 6.802347 5.822229 5.006064 1.342251 16 H 4.527831 6.502711 5.490040 4.531207 1.087663 17 H 3.078682 6.026824 4.365437 4.556279 2.185189 18 H 3.100788 6.953559 5.079265 5.912620 3.446323 19 H 4.044874 7.537206 6.055793 6.477471 3.868727 20 H 3.862251 6.341619 5.408897 5.022895 3.028057 21 H 5.319880 7.225985 6.511466 5.347191 2.133419 22 H 5.351547 8.024123 7.024402 6.526536 3.338308 23 H 4.995713 8.483894 6.969760 7.087815 3.333776 11 12 13 14 15 11 C 0.000000 12 C 1.342413 0.000000 13 C 2.484549 1.502578 0.000000 14 C 2.874314 2.536498 1.541166 0.000000 15 C 2.438715 2.839335 2.535167 1.502200 0.000000 16 H 2.185021 3.381676 3.944173 3.491558 2.134044 17 H 1.087732 2.134235 3.491884 3.946161 3.382831 18 H 2.132764 1.086766 2.206068 3.486963 3.923828 19 H 3.339854 2.158877 1.106534 2.178828 3.455936 20 H 3.336332 2.997439 2.181906 1.112019 2.129569 21 H 3.446812 3.923056 3.482988 2.205065 1.086908 22 H 3.867794 3.455682 2.177923 1.107038 2.156671 23 H 3.026393 2.127025 1.112621 2.181593 2.992950 16 17 18 19 20 16 H 0.000000 17 H 2.459979 0.000000 18 H 4.301061 2.510204 0.000000 19 H 4.952079 4.252965 2.439102 0.000000 20 H 3.988736 4.315550 3.825577 2.392105 0.000000 21 H 2.511187 4.303508 5.008184 4.343216 2.686290 22 H 4.249627 4.951718 4.344358 2.623106 1.770848 23 H 4.307904 3.983852 2.679485 1.770339 3.068369 21 22 23 21 H 0.000000 22 H 2.432558 0.000000 23 H 3.814342 2.389712 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.723483 0.090248 -0.055080 2 6 0 1.486766 0.562123 -0.203164 3 6 0 1.613150 -0.775492 -0.245492 4 1 0 4.224755 0.106007 0.921011 5 1 0 0.678510 1.264184 -0.219625 6 1 0 0.952228 -1.609813 -0.334578 7 1 0 4.369244 0.179542 -0.937726 8 8 0 2.964207 -1.149597 -0.163286 9 8 0 2.745776 1.171983 -0.088598 10 6 0 -1.644943 0.968430 1.089322 11 6 0 -1.423601 -0.468557 1.271330 12 6 0 -2.025749 -1.358618 0.466793 13 6 0 -2.966581 -0.925311 -0.621702 14 6 0 -2.691206 0.508109 -1.116343 15 6 0 -2.253066 1.430379 -0.014501 16 1 0 -1.306329 1.624300 1.888189 17 1 0 -0.760761 -0.766689 2.080602 18 1 0 -1.893906 -2.431211 0.581780 19 1 0 -2.928265 -1.627743 -1.475831 20 1 0 -1.892829 0.488472 -1.890162 21 1 0 -2.435926 2.488729 -0.181312 22 1 0 -3.592679 0.905658 -1.621154 23 1 0 -4.003431 -0.988394 -0.223093 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2080804 0.4991212 0.4641271 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 344.0100738464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004537 0.002240 0.000401 Ang= 0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590601326439E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9984 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 -0.000025662 0.000135827 -0.000049652 2 6 0.000375192 0.000488064 0.000738105 3 6 -0.000538428 -0.000607175 -0.000910402 4 1 0.000004501 0.000026039 -0.000010416 5 1 0.000229108 0.000034258 -0.000229408 6 1 -0.000042988 -0.000467279 0.000273549 7 1 0.000004361 0.000032452 -0.000000014 8 8 -0.000121691 0.000030137 -0.000002908 9 8 0.000097080 0.000330875 0.000150600 10 6 -0.000025283 -0.000140542 0.000405769 11 6 0.000013204 -0.000080259 0.000217123 12 6 -0.000186664 0.000134526 -0.000245970 13 6 0.000262406 0.000271839 0.000269555 14 6 0.000072098 -0.000645040 0.000010616 15 6 -0.000081408 0.000328867 -0.000379559 16 1 0.000034621 0.000031458 0.000013757 17 1 0.000008295 -0.000040559 0.000025342 18 1 -0.000154568 0.000002774 -0.000090895 19 1 0.000238887 0.000036997 -0.000073625 20 1 -0.000173429 0.000140936 -0.000068487 21 1 0.000072970 0.000038503 -0.000048685 22 1 -0.000059858 -0.000059029 0.000108200 23 1 -0.000002743 -0.000023668 -0.000102594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000910402 RMS 0.000253542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000827649 RMS 0.000111614 Search for a saddle point. Step number 87 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 75 81 82 83 84 85 86 87 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00001 0.00004 0.00011 0.00216 0.00347 Eigenvalues --- 0.00554 0.00625 0.00869 0.00896 0.01044 Eigenvalues --- 0.01451 0.01483 0.01606 0.01671 0.01762 Eigenvalues --- 0.02156 0.02259 0.02419 0.02622 0.02915 Eigenvalues --- 0.03053 0.03319 0.03727 0.04025 0.04535 Eigenvalues --- 0.04731 0.05543 0.05628 0.05674 0.05800 Eigenvalues --- 0.06553 0.07265 0.08521 0.08646 0.08892 Eigenvalues --- 0.09979 0.10195 0.11221 0.13491 0.17877 Eigenvalues --- 0.20583 0.21424 0.22769 0.22940 0.23574 Eigenvalues --- 0.23937 0.25092 0.25383 0.26221 0.26476 Eigenvalues --- 0.26638 0.27612 0.28475 0.29280 0.30080 Eigenvalues --- 0.31706 0.32330 0.32763 0.39179 0.42100 Eigenvalues --- 0.58072 0.58982 0.67654 Eigenvectors required to have negative eigenvalues: R12 D37 R14 D36 D35 1 0.45085 0.26621 -0.26584 0.23068 0.22635 D22 D41 D26 D23 D24 1 0.18753 0.17958 -0.17802 0.17354 -0.16976 RFO step: Lambda0=2.964123163D-05 Lambda=-8.49314096D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.331 Iteration 1 RMS(Cart)= 0.04098771 RMS(Int)= 0.00180216 Iteration 2 RMS(Cart)= 0.00195909 RMS(Int)= 0.00059476 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00059476 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07378 -0.00001 0.00000 -0.00002 -0.00002 2.07376 R2 2.07358 0.00001 0.00000 -0.00001 -0.00001 2.07357 R3 2.75500 0.00029 0.00000 0.00011 0.00015 2.75515 R4 2.75614 -0.00003 0.00000 -0.00013 -0.00009 2.75606 R5 2.54024 0.00083 0.00000 0.00112 0.00179 2.54204 R6 2.02337 -0.00013 0.00000 0.00106 0.00336 2.02672 R7 2.65247 0.00005 0.00000 -0.00003 -0.00005 2.65242 R8 7.26398 -0.00004 0.00000 -0.03229 -0.03442 7.22956 R9 2.01842 0.00014 0.00000 0.00038 0.00109 2.01951 R10 2.65375 -0.00007 0.00000 -0.00005 -0.00007 2.65368 R11 5.56229 0.00008 0.00000 0.01441 0.01609 5.57839 R12 5.97709 0.00006 0.00000 0.14593 0.14591 6.12300 R13 5.84706 0.00013 0.00000 -0.04499 -0.04478 5.80228 R14 7.64370 -0.00025 0.00000 -0.18786 -0.18782 7.45589 R15 2.76898 0.00014 0.00000 0.00056 0.00043 2.76941 R16 2.53649 0.00038 0.00000 0.00014 -0.00005 2.53643 R17 2.05539 0.00004 0.00000 -0.00002 -0.00002 2.05537 R18 2.53679 0.00024 0.00000 0.00043 0.00047 2.53726 R19 2.05552 0.00004 0.00000 -0.00004 -0.00004 2.05548 R20 2.83946 -0.00018 0.00000 0.00007 0.00019 2.83966 R21 2.05369 0.00000 0.00000 0.00002 0.00002 2.05371 R22 2.91238 -0.00037 0.00000 -0.00142 -0.00223 2.91015 R23 2.09105 0.00007 0.00000 0.00004 -0.00019 2.09086 R24 2.10255 -0.00004 0.00000 0.00006 0.00006 2.10261 R25 2.83875 0.00004 0.00000 -0.00056 -0.00049 2.83826 R26 2.10141 -0.00001 0.00000 -0.00079 -0.00090 2.10051 R27 2.09200 -0.00001 0.00000 0.00011 0.00011 2.09211 R28 2.05396 0.00002 0.00000 0.00002 0.00002 2.05397 A1 2.03251 0.00000 0.00000 0.00001 0.00001 2.03252 A2 1.89244 -0.00003 0.00000 -0.00004 -0.00015 1.89229 A3 1.89230 -0.00007 0.00000 -0.00006 0.00000 1.89231 A4 1.89231 -0.00001 0.00000 -0.00010 -0.00003 1.89228 A5 1.89196 -0.00006 0.00000 0.00006 -0.00004 1.89191 A6 1.85451 0.00019 0.00000 0.00013 0.00023 1.85475 A7 2.37886 -0.00015 0.00000 -0.00181 -0.00153 2.37732 A8 1.92899 0.00027 0.00000 0.00048 0.00036 1.92935 A9 1.89419 -0.00017 0.00000 -0.04485 -0.04631 1.84788 A10 1.97519 -0.00011 0.00000 0.00132 0.00117 1.97636 A11 2.45047 -0.00009 0.00000 0.04959 0.05037 2.50084 A12 2.37709 0.00018 0.00000 0.00109 0.00106 2.37814 A13 1.93232 -0.00039 0.00000 -0.00084 -0.00089 1.93143 A14 1.97372 0.00021 0.00000 -0.00024 -0.00016 1.97356 A15 2.04991 -0.00001 0.00000 -0.09128 -0.09109 1.95882 A16 0.70898 -0.00001 0.00000 -0.01260 -0.01282 0.69616 A17 2.10660 -0.00013 0.00000 0.02832 0.02682 2.13342 A18 2.24034 -0.00017 0.00000 0.07411 0.07436 2.31470 A19 0.55498 0.00002 0.00000 0.02034 0.02028 0.57526 A20 1.85339 0.00013 0.00000 0.00047 0.00048 1.85387 A21 1.85554 -0.00021 0.00000 -0.00024 -0.00018 1.85536 A22 2.10378 -0.00012 0.00000 -0.00036 -0.00075 2.10303 A23 2.04104 0.00008 0.00000 0.00001 0.00021 2.04125 A24 2.13830 0.00005 0.00000 0.00036 0.00055 2.13885 A25 2.10369 -0.00004 0.00000 -0.00034 -0.00004 2.10364 A26 2.04122 0.00004 0.00000 0.00031 0.00017 2.04138 A27 2.13828 0.00000 0.00000 0.00003 -0.00012 2.13816 A28 1.34625 0.00009 0.00000 0.01682 0.01611 1.36235 A29 2.02465 -0.00007 0.00000 -0.06167 -0.06167 1.96298 A30 1.40049 0.00003 0.00000 0.03934 0.04029 1.44078 A31 2.12212 0.00001 0.00000 -0.00027 -0.00011 2.12201 A32 2.13715 0.00005 0.00000 -0.00026 -0.00106 2.13609 A33 2.02331 -0.00006 0.00000 0.00051 0.00115 2.02446 A34 1.97017 0.00013 0.00000 -0.00023 -0.00086 1.96931 A35 1.93310 0.00001 0.00000 0.00099 0.00143 1.93453 A36 1.88349 -0.00003 0.00000 -0.00024 -0.00034 1.88315 A37 1.91399 -0.00008 0.00000 -0.00083 -0.00124 1.91275 A38 1.91158 -0.00003 0.00000 0.00036 0.00105 1.91263 A39 1.84712 -0.00001 0.00000 -0.00002 0.00005 1.84717 A40 1.96896 0.00009 0.00000 0.00024 0.00100 1.96996 A41 1.91261 0.00003 0.00000 -0.00020 -0.00126 1.91136 A42 1.91225 -0.00007 0.00000 0.00014 0.00046 1.91271 A43 1.88793 -0.00002 0.00000 0.00042 0.00052 1.88846 A44 1.92997 -0.00004 0.00000 -0.00070 -0.00115 1.92882 A45 1.84799 0.00000 0.00000 0.00009 0.00038 1.84837 A46 1.07223 0.00010 0.00000 0.00717 0.00740 1.07963 A47 1.68010 -0.00001 0.00000 0.01357 0.01316 1.69326 A48 1.95637 -0.00005 0.00000 -0.02165 -0.02163 1.93474 A49 1.14466 0.00010 0.00000 -0.00868 -0.00906 1.13560 A50 1.77696 -0.00001 0.00000 0.04114 0.04070 1.81767 A51 1.78426 -0.00004 0.00000 -0.03207 -0.03121 1.75305 A52 2.12239 -0.00004 0.00000 0.00016 0.00005 2.12244 A53 2.13833 0.00000 0.00000 0.00011 0.00028 2.13861 A54 2.02214 0.00003 0.00000 -0.00027 -0.00034 2.02180 A55 1.38230 0.00004 0.00000 0.00786 0.00670 1.38900 A56 1.78422 0.00001 0.00000 -0.01731 -0.01744 1.76678 D1 2.02478 0.00003 0.00000 0.00002 -0.00009 2.02469 D2 -2.03670 0.00000 0.00000 -0.00006 -0.00020 -2.03690 D3 -0.00620 0.00003 0.00000 0.00004 -0.00014 -0.00634 D4 -2.02535 -0.00006 0.00000 -0.00076 -0.00091 -2.02626 D5 2.03646 0.00004 0.00000 -0.00078 -0.00090 2.03556 D6 0.00571 -0.00002 0.00000 -0.00076 -0.00096 0.00475 D7 0.03256 -0.00006 0.00000 -0.00151 -0.00244 0.03012 D8 -3.12225 -0.00006 0.00000 -0.00111 -0.00127 -3.12352 D9 -3.12925 0.00001 0.00000 -0.00169 -0.00313 -3.13238 D10 -0.00088 0.00001 0.00000 -0.00129 -0.00196 -0.00284 D11 0.12906 -0.00003 0.00000 -0.03790 -0.03756 0.09150 D12 -3.02575 -0.00003 0.00000 -0.03750 -0.03639 -3.06214 D13 -0.56595 0.00009 0.00000 0.02676 0.02659 -0.53936 D14 2.59623 0.00002 0.00000 0.02695 0.02730 2.62354 D15 -0.00313 0.00001 0.00000 0.00126 0.00180 -0.00134 D16 3.12327 0.00006 0.00000 0.00109 0.00124 3.12451 D17 2.96435 0.00008 0.00000 0.04240 0.04326 3.00762 D18 1.31932 0.00004 0.00000 0.07504 0.07391 1.39324 D19 -0.82251 0.00010 0.00000 0.08425 0.08281 -0.73970 D20 -2.93795 0.00009 0.00000 0.08532 0.08432 -2.85363 D21 -1.65032 -0.00005 0.00000 0.03178 0.03107 -1.61925 D22 2.49103 0.00000 0.00000 0.04099 0.03997 2.53100 D23 0.37559 -0.00001 0.00000 0.04206 0.04147 0.41707 D24 -0.40129 0.00007 0.00000 -0.04464 -0.04444 -0.44573 D25 0.25766 0.00003 0.00000 -0.00766 -0.00790 0.24977 D26 2.75375 0.00008 0.00000 -0.04505 -0.04563 2.70812 D27 -2.87048 0.00004 0.00000 -0.00807 -0.00909 -2.87957 D28 0.00450 -0.00002 0.00000 0.00075 0.00127 0.00577 D29 3.13615 -0.00002 0.00000 0.00107 0.00216 3.13831 D30 2.32173 -0.00002 0.00000 -0.02463 -0.02415 2.29759 D31 0.23538 0.00002 0.00000 -0.00836 -0.00794 0.22743 D32 -1.86051 0.00000 0.00000 -0.01159 -0.01051 -1.87102 D33 2.10987 -0.00003 0.00000 0.04950 0.05042 2.16029 D34 -0.32101 -0.00003 0.00000 0.01564 0.01506 -0.30595 D35 -0.50956 -0.00018 0.00000 0.08894 0.08967 -0.41989 D36 1.56921 -0.00013 0.00000 0.09527 0.09586 1.66508 D37 -2.72103 -0.00019 0.00000 0.11195 0.11182 -2.60921 D38 -2.50513 -0.00005 0.00000 -0.00771 -0.00793 -2.51305 D39 -0.42635 0.00000 0.00000 -0.00138 -0.00174 -0.42809 D40 1.56659 -0.00006 0.00000 0.01530 0.01422 1.58081 D41 -0.99014 -0.00006 0.00000 0.06453 0.06458 -0.92556 D42 0.53963 -0.00004 0.00000 0.01894 0.01865 0.55828 D43 -0.20704 0.00003 0.00000 -0.00097 -0.00069 -0.20773 D44 2.93845 0.00002 0.00000 -0.00248 -0.00276 2.93569 D45 2.92229 0.00003 0.00000 -0.00057 0.00012 2.92241 D46 -0.21540 0.00002 0.00000 -0.00208 -0.00195 -0.21736 D47 -1.41225 -0.00004 0.00000 -0.02125 -0.02056 -1.43281 D48 -1.58720 -0.00002 0.00000 -0.04420 -0.04321 -1.63041 D49 -0.03176 0.00005 0.00000 0.00225 0.00248 -0.02928 D50 3.13868 -0.00003 0.00000 0.00226 0.00283 3.14151 D51 1.74230 -0.00003 0.00000 -0.02167 -0.02141 1.72089 D52 1.56735 -0.00001 0.00000 -0.04462 -0.04406 1.52330 D53 3.12280 0.00006 0.00000 0.00183 0.00163 3.12443 D54 0.01005 -0.00002 0.00000 0.00183 0.00198 0.01203 D55 1.94373 -0.00004 0.00000 -0.06421 -0.06503 1.87870 D56 -0.02497 -0.00001 0.00000 -0.00142 -0.00189 -0.02687 D57 -3.12755 0.00004 0.00000 -0.00089 -0.00152 -3.12907 D58 -1.20198 -0.00003 0.00000 -0.06262 -0.06284 -1.26482 D59 3.11250 0.00000 0.00000 0.00018 0.00030 3.11280 D60 0.00992 0.00004 0.00000 0.00071 0.00067 0.01059 D61 -1.13430 -0.00005 0.00000 0.01943 0.02037 -1.11393 D62 1.01954 -0.00005 0.00000 0.01891 0.01920 1.03874 D63 3.03391 -0.00007 0.00000 0.01928 0.01983 3.05374 D64 0.44563 0.00003 0.00000 0.00252 0.00264 0.44827 D65 2.59947 0.00002 0.00000 0.00200 0.00148 2.60094 D66 -1.66935 0.00001 0.00000 0.00237 0.00211 -1.66724 D67 -2.73257 -0.00002 0.00000 0.00200 0.00225 -2.73032 D68 -0.57873 -0.00002 0.00000 0.00149 0.00108 -0.57765 D69 1.43564 -0.00004 0.00000 0.00186 0.00172 1.43735 D70 -0.62703 -0.00001 0.00000 -0.00143 -0.00129 -0.62832 D71 1.47749 0.00005 0.00000 -0.00088 -0.00085 1.47664 D72 -2.78520 0.00003 0.00000 -0.00081 -0.00085 -2.78604 D73 -2.79142 -0.00006 0.00000 -0.00193 -0.00161 -2.79303 D74 -0.68690 0.00000 0.00000 -0.00138 -0.00117 -0.68807 D75 1.33360 -0.00001 0.00000 -0.00130 -0.00117 1.33243 D76 1.47192 0.00002 0.00000 -0.00164 -0.00156 1.47036 D77 -2.70674 0.00007 0.00000 -0.00108 -0.00112 -2.70786 D78 -0.68624 0.00006 0.00000 -0.00101 -0.00112 -0.68736 D79 -0.63880 -0.00004 0.00000 -0.04240 -0.04289 -0.68169 D80 1.54708 0.00008 0.00000 -0.04260 -0.04387 1.50322 D81 -2.67573 0.00000 0.00000 -0.04261 -0.04324 -2.71897 D82 1.50222 0.00006 0.00000 0.01645 0.01622 1.51843 D83 1.64672 0.00005 0.00000 0.01277 0.01156 1.65828 D84 0.45188 -0.00006 0.00000 -0.00085 -0.00103 0.45085 D85 -2.71674 0.00001 0.00000 -0.00085 -0.00135 -2.71810 D86 -0.61636 -0.00002 0.00000 0.01626 0.01680 -0.59956 D87 -0.47185 -0.00003 0.00000 0.01257 0.01214 -0.45971 D88 -1.66669 -0.00015 0.00000 -0.00105 -0.00045 -1.66715 D89 1.44787 -0.00008 0.00000 -0.00104 -0.00077 1.44710 D90 -2.63263 0.00001 0.00000 0.01629 0.01667 -2.61596 D91 -2.48812 0.00000 0.00000 0.01260 0.01201 -2.47611 D92 2.60022 -0.00012 0.00000 -0.00102 -0.00058 2.59964 D93 -0.56840 -0.00005 0.00000 -0.00101 -0.00090 -0.56930 D94 -1.71559 -0.00008 0.00000 -0.02795 -0.02714 -1.74273 D95 0.43746 0.00003 0.00000 -0.02751 -0.02636 0.41110 D96 2.50666 -0.00002 0.00000 -0.02806 -0.02724 2.47941 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.199084 0.001800 NO RMS Displacement 0.041473 0.001200 NO Predicted change in Energy=-1.455131D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.831547 -0.042050 -0.379212 2 6 0 1.642150 0.580879 -0.124203 3 6 0 1.643046 -0.668656 -0.622392 4 1 0 4.408995 -0.388850 0.487125 5 1 0 0.899681 1.292831 0.179294 6 1 0 0.904667 -1.384768 -0.912312 7 1 0 4.409699 0.305140 -1.244792 8 8 0 2.957282 -1.124956 -0.813530 9 8 0 2.956151 1.041009 0.054050 10 6 0 -1.374795 0.674176 1.451607 11 6 0 -1.224568 -0.767370 1.234607 12 6 0 -1.927185 -1.389432 0.274343 13 6 0 -2.911573 -0.648392 -0.585826 14 6 0 -2.586279 0.851738 -0.709693 15 6 0 -2.024755 1.433712 0.555941 16 1 0 -0.948601 1.082273 2.365285 17 1 0 -0.527722 -1.293737 1.883039 18 1 0 -1.847889 -2.458338 0.094794 19 1 0 -2.970957 -1.099661 -1.594302 20 1 0 -1.842900 1.004620 -1.521815 21 1 0 -2.155563 2.505162 0.683504 22 1 0 -3.493865 1.403872 -1.021297 23 1 0 -3.921551 -0.775173 -0.136526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290530 0.000000 3 C 2.289390 1.345188 0.000000 4 H 1.097386 2.994917 2.993291 0.000000 5 H 3.269507 1.072495 2.245600 3.903600 0.000000 6 H 3.264003 2.242491 1.068679 3.902639 2.891568 7 H 1.097284 2.998513 2.998338 1.865787 3.914560 8 O 1.457963 2.261552 1.404265 2.083512 3.326427 9 O 1.458442 1.403600 2.259374 2.083940 2.075613 10 C 5.565148 3.404972 3.900261 5.959234 2.678573 11 C 5.356753 3.447058 3.417807 5.695528 3.141743 12 C 5.950257 4.096475 3.751026 6.418225 3.898043 13 C 6.773478 4.739261 4.554811 7.403330 4.345044 14 C 6.488186 4.277356 4.495154 7.204532 3.624469 15 C 6.111354 3.825717 4.388756 6.687271 2.951954 16 H 5.625493 3.627800 4.325344 5.864769 2.870372 17 H 5.068305 3.500221 3.373447 5.209468 3.410360 18 H 6.190244 4.633052 3.987975 6.601916 4.650543 19 H 6.990640 5.125053 4.734913 7.700732 4.883799 20 H 5.882211 3.778684 3.969966 6.712957 3.240152 21 H 6.592658 4.333345 5.119366 7.176857 3.325430 22 H 7.494306 5.278328 5.553589 8.242838 4.555984 23 H 7.791462 5.726586 5.586783 8.362785 5.255536 6 7 8 9 10 6 H 0.000000 7 H 3.905328 0.000000 8 O 2.071350 2.083429 0.000000 9 O 3.320669 2.083578 2.333260 0.000000 10 C 3.875992 6.392740 5.209089 4.565613 0.000000 11 C 3.086112 6.248413 4.670182 4.705567 1.465508 12 C 3.070432 6.733160 5.011131 5.459170 2.439173 13 C 3.900324 7.412455 5.892574 6.139520 2.874371 14 C 4.150870 7.037671 5.886355 5.598005 2.484037 15 C 4.322165 6.776320 5.765668 5.021507 1.342222 16 H 4.501504 6.507532 5.498422 4.537686 1.087654 17 H 3.142294 6.059527 4.409674 4.575326 2.185486 18 H 3.121439 6.970561 5.068790 5.943559 3.446361 19 H 3.945486 7.521284 5.979488 6.513843 3.869341 20 H 3.691855 6.297699 5.298916 5.051294 3.028127 21 H 5.200307 7.187565 6.446708 5.354397 2.133563 22 H 5.209172 7.982699 6.932203 6.549103 3.337390 23 H 4.926036 8.473787 6.920912 7.116011 3.332979 11 12 13 14 15 11 C 0.000000 12 C 1.342661 0.000000 13 C 2.484777 1.502681 0.000000 14 C 2.873338 2.534872 1.539984 0.000000 15 C 2.438370 2.838830 2.534804 1.501942 0.000000 16 H 2.185354 3.382158 3.944302 3.491508 2.134325 17 H 1.087713 2.134375 3.492064 3.944994 3.382495 18 H 2.132387 1.086778 2.206937 3.485545 3.923262 19 H 3.341111 2.159922 1.106433 2.176802 3.454970 20 H 3.334688 2.994122 2.179583 1.111542 2.129380 21 H 3.446728 3.922681 3.482477 2.204614 1.086917 22 H 3.866924 3.454810 2.177265 1.107096 2.155656 23 H 3.025522 2.126881 1.112654 2.181355 2.992744 16 17 18 19 20 16 H 0.000000 17 H 2.460716 0.000000 18 H 4.301136 2.509374 0.000000 19 H 4.952685 4.254288 2.441379 0.000000 20 H 3.989404 4.313371 3.821717 2.388674 0.000000 21 H 2.511923 4.303531 5.007751 4.341429 2.685668 22 H 4.248615 4.950784 4.344141 2.620962 1.770764 23 H 4.306692 3.983168 2.680789 1.770319 3.067160 21 22 23 21 H 0.000000 22 H 2.431098 0.000000 23 H 3.814676 2.390391 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.720654 0.035636 -0.053851 2 6 0 1.502936 0.594573 -0.179721 3 6 0 1.578671 -0.746147 -0.258863 4 1 0 4.225523 0.004986 0.920019 5 1 0 0.719300 1.326783 -0.174214 6 1 0 0.886817 -1.553530 -0.366317 7 1 0 4.366246 0.125763 -0.936529 8 8 0 2.915314 -1.171671 -0.193468 9 8 0 2.784091 1.153624 -0.052456 10 6 0 -1.645478 1.018913 1.045537 11 6 0 -1.441908 -0.409108 1.304437 12 6 0 -2.039797 -1.333622 0.535971 13 6 0 -2.959785 -0.947587 -0.587706 14 6 0 -2.660499 0.454383 -1.150250 15 6 0 -2.229735 1.428514 -0.091315 16 1 0 -1.313486 1.711786 1.815406 17 1 0 -0.794181 -0.671800 2.137842 18 1 0 -1.919121 -2.399925 0.707789 19 1 0 -2.916975 -1.692197 -1.404968 20 1 0 -1.850604 0.385102 -1.908403 21 1 0 -2.397059 2.478459 -0.317160 22 1 0 -3.549109 0.835423 -1.689549 23 1 0 -4.002934 -0.979814 -0.201958 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1979104 0.5009067 0.4666011 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 344.1427923463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.014686 0.001081 0.002989 Ang= 1.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590708827982E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-08 -V/T= 0.9984 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 -0.000061113 0.000086091 -0.000053029 2 6 -0.000350136 -0.000196174 0.000656537 3 6 -0.000468673 0.000539489 -0.000541293 4 1 0.000008053 0.000037211 -0.000001594 5 1 0.001034616 -0.000585453 -0.000528485 6 1 0.000071083 -0.000206992 0.000336011 7 1 0.000005881 0.000015259 -0.000006991 8 8 -0.000136889 0.000029479 0.000034968 9 8 -0.000135256 0.000267855 0.000068970 10 6 0.000028672 -0.000338033 0.000383734 11 6 -0.000089786 -0.000013240 -0.000009580 12 6 -0.000029650 0.000166989 -0.000006522 13 6 0.000206373 -0.000296234 0.000459603 14 6 -0.000062757 -0.000061685 -0.000048137 15 6 0.000019638 0.000447584 -0.000209381 16 1 0.000004001 0.000014440 -0.000006230 17 1 -0.000026825 -0.000039174 0.000031702 18 1 -0.000218385 0.000017093 -0.000159184 19 1 0.000244056 -0.000183155 -0.000063447 20 1 0.000041639 0.000331705 -0.000268505 21 1 0.000037605 0.000035322 0.000008470 22 1 -0.000104386 -0.000049030 0.000032862 23 1 -0.000017761 -0.000019347 -0.000110477 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034616 RMS 0.000259988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859750 RMS 0.000115059 Search for a saddle point. Step number 88 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 74 75 76 77 78 81 84 87 88 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00004 0.00003 0.00029 0.00218 0.00348 Eigenvalues --- 0.00553 0.00625 0.00871 0.00898 0.01043 Eigenvalues --- 0.01450 0.01491 0.01590 0.01677 0.01757 Eigenvalues --- 0.02153 0.02256 0.02411 0.02617 0.02920 Eigenvalues --- 0.03071 0.03326 0.03717 0.04020 0.04533 Eigenvalues --- 0.04701 0.05551 0.05646 0.05677 0.05818 Eigenvalues --- 0.06580 0.07265 0.08516 0.08684 0.08892 Eigenvalues --- 0.09983 0.10202 0.11221 0.13367 0.17956 Eigenvalues --- 0.20567 0.21444 0.22724 0.22945 0.23567 Eigenvalues --- 0.23935 0.25090 0.25369 0.26223 0.26479 Eigenvalues --- 0.26631 0.27614 0.28464 0.29263 0.30148 Eigenvalues --- 0.31728 0.32331 0.32749 0.39214 0.42099 Eigenvalues --- 0.58095 0.58964 0.67669 Eigenvectors required to have negative eigenvalues: R14 R12 R8 R13 D37 1 -0.62945 -0.29156 -0.24270 -0.19975 0.17736 A29 R11 D36 A15 D55 1 -0.16504 -0.16500 0.15894 -0.14679 -0.13983 RFO step: Lambda0=4.319098789D-05 Lambda=-5.43116458D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.03796902 RMS(Int)= 0.00274781 Iteration 2 RMS(Cart)= 0.00254200 RMS(Int)= 0.00055143 Iteration 3 RMS(Cart)= 0.00000730 RMS(Int)= 0.00055140 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07376 -0.00001 0.00000 0.00000 0.00000 2.07376 R2 2.07357 0.00001 0.00000 -0.00001 -0.00001 2.07356 R3 2.75515 0.00009 0.00000 -0.00034 -0.00019 2.75496 R4 2.75606 -0.00011 0.00000 0.00001 0.00016 2.75622 R5 2.54204 -0.00027 0.00000 0.00035 0.00059 2.54263 R6 2.02672 -0.00086 0.00000 -0.00116 0.00007 2.02679 R7 2.65242 -0.00013 0.00000 -0.00031 -0.00037 2.65205 R8 7.22956 -0.00029 0.00000 0.06838 0.06743 7.29699 R9 2.01951 -0.00007 0.00000 -0.00062 -0.00037 2.01914 R10 2.65368 -0.00009 0.00000 0.00020 0.00013 2.65381 R11 5.57839 0.00036 0.00000 0.01523 0.01639 5.59478 R12 6.12300 0.00005 0.00000 -0.01852 -0.01825 6.10475 R13 5.80228 0.00008 0.00000 0.05885 0.05891 5.86119 R14 7.45589 -0.00026 0.00000 0.24149 0.24105 7.69694 R15 2.76941 -0.00002 0.00000 0.00035 0.00016 2.76957 R16 2.53643 0.00038 0.00000 0.00032 0.00021 2.53664 R17 2.05537 0.00000 0.00000 -0.00002 -0.00002 2.05535 R18 2.53726 -0.00002 0.00000 0.00009 0.00001 2.53727 R19 2.05548 0.00002 0.00000 -0.00006 -0.00006 2.05542 R20 2.83966 -0.00024 0.00000 -0.00063 -0.00015 2.83950 R21 2.05371 -0.00001 0.00000 -0.00002 -0.00002 2.05369 R22 2.91015 0.00030 0.00000 -0.00007 -0.00048 2.90967 R23 2.09086 0.00012 0.00000 0.00062 0.00074 2.09160 R24 2.10261 -0.00003 0.00000 0.00003 0.00003 2.10264 R25 2.83826 0.00021 0.00000 0.00028 0.00013 2.83838 R26 2.10051 0.00028 0.00000 0.00057 -0.00008 2.10043 R27 2.09211 0.00005 0.00000 0.00009 0.00009 2.09220 R28 2.05397 0.00003 0.00000 0.00005 0.00005 2.05403 A1 2.03252 -0.00001 0.00000 0.00003 0.00003 2.03255 A2 1.89229 0.00002 0.00000 0.00029 0.00020 1.89249 A3 1.89231 -0.00004 0.00000 -0.00018 -0.00024 1.89207 A4 1.89228 0.00002 0.00000 -0.00016 -0.00014 1.89214 A5 1.89191 0.00000 0.00000 0.00012 0.00011 1.89202 A6 1.85475 0.00000 0.00000 -0.00011 0.00004 1.85478 A7 2.37732 -0.00006 0.00000 -0.00076 -0.00065 2.37667 A8 1.92935 0.00030 0.00000 -0.00008 -0.00003 1.92932 A9 1.84788 -0.00004 0.00000 0.03816 0.03731 1.88519 A10 1.97636 -0.00025 0.00000 0.00084 0.00069 1.97705 A11 2.50084 -0.00026 0.00000 -0.03637 -0.03575 2.46509 A12 2.37814 0.00019 0.00000 0.00133 0.00058 2.37872 A13 1.93143 -0.00017 0.00000 -0.00022 -0.00016 1.93127 A14 1.97356 -0.00002 0.00000 -0.00114 -0.00045 1.97312 A15 1.95882 0.00009 0.00000 0.06420 0.06317 2.02199 A16 0.69616 0.00005 0.00000 0.00133 0.00103 0.69719 A17 2.13342 -0.00005 0.00000 -0.01122 -0.01290 2.12052 A18 2.31470 -0.00005 0.00000 -0.07087 -0.07020 2.24450 A19 0.57526 0.00001 0.00000 -0.02540 -0.02533 0.54993 A20 1.85387 0.00004 0.00000 0.00019 0.00006 1.85393 A21 1.85536 -0.00017 0.00000 0.00023 0.00010 1.85546 A22 2.10303 -0.00007 0.00000 0.00043 0.00030 2.10333 A23 2.04125 0.00005 0.00000 -0.00006 0.00001 2.04126 A24 2.13885 0.00002 0.00000 -0.00037 -0.00031 2.13853 A25 2.10364 0.00009 0.00000 -0.00037 -0.00015 2.10349 A26 2.04138 -0.00002 0.00000 -0.00004 -0.00015 2.04123 A27 2.13816 -0.00007 0.00000 0.00041 0.00030 2.13846 A28 1.36235 -0.00001 0.00000 -0.02664 -0.02710 1.33525 A29 1.96298 -0.00007 0.00000 0.07108 0.07110 2.03408 A30 1.44078 0.00013 0.00000 -0.03702 -0.03619 1.40459 A31 2.12201 0.00007 0.00000 -0.00032 -0.00017 2.12185 A32 2.13609 0.00006 0.00000 0.00259 0.00159 2.13768 A33 2.02446 -0.00013 0.00000 -0.00231 -0.00145 2.02301 A34 1.96931 0.00003 0.00000 0.00101 0.00038 1.96969 A35 1.93453 -0.00001 0.00000 0.00012 0.00084 1.93538 A36 1.88315 -0.00002 0.00000 0.00000 -0.00011 1.88303 A37 1.91275 -0.00003 0.00000 -0.00060 -0.00110 1.91165 A38 1.91263 0.00003 0.00000 -0.00050 0.00005 1.91268 A39 1.84717 -0.00002 0.00000 -0.00010 -0.00006 1.84710 A40 1.96996 -0.00005 0.00000 -0.00076 0.00003 1.96998 A41 1.91136 0.00004 0.00000 0.00059 0.00002 1.91138 A42 1.91271 0.00002 0.00000 -0.00050 -0.00050 1.91221 A43 1.88846 0.00000 0.00000 0.00099 0.00067 1.88912 A44 1.92882 0.00002 0.00000 0.00018 -0.00002 1.92880 A45 1.84837 -0.00003 0.00000 -0.00045 -0.00020 1.84817 A46 1.07963 0.00009 0.00000 -0.01647 -0.01634 1.06330 A47 1.69326 -0.00003 0.00000 0.00077 0.00025 1.69351 A48 1.93474 -0.00004 0.00000 0.01552 0.01578 1.95053 A49 1.13560 0.00009 0.00000 -0.01280 -0.01294 1.12266 A50 1.81767 -0.00011 0.00000 -0.01467 -0.01484 1.80283 A51 1.75305 0.00004 0.00000 0.02655 0.02684 1.77989 A52 2.12244 -0.00006 0.00000 -0.00012 -0.00031 2.12213 A53 2.13861 0.00002 0.00000 -0.00087 -0.00062 2.13799 A54 2.02180 0.00004 0.00000 0.00099 0.00093 2.02273 A55 1.38900 0.00000 0.00000 -0.01470 -0.01598 1.37302 A56 1.76678 0.00002 0.00000 -0.00075 -0.00049 1.76629 D1 2.02469 0.00000 0.00000 0.00018 0.00019 2.02488 D2 -2.03690 0.00002 0.00000 0.00030 0.00027 -2.03663 D3 -0.00634 0.00003 0.00000 0.00030 0.00035 -0.00599 D4 -2.02626 -0.00004 0.00000 -0.00033 -0.00040 -2.02666 D5 2.03556 0.00000 0.00000 -0.00033 -0.00036 2.03520 D6 0.00475 -0.00003 0.00000 -0.00014 -0.00027 0.00448 D7 0.03012 -0.00013 0.00000 0.00364 0.00206 0.03218 D8 -3.12352 -0.00007 0.00000 0.00025 -0.00094 -3.12446 D9 -3.13238 -0.00005 0.00000 0.00368 0.00315 -3.12923 D10 -0.00284 0.00001 0.00000 0.00029 0.00015 -0.00268 D11 0.09150 -0.00005 0.00000 -0.00755 -0.00822 0.08328 D12 -3.06214 0.00001 0.00000 -0.01094 -0.01122 -3.07336 D13 -0.53936 0.00003 0.00000 -0.06020 -0.06176 -0.60112 D14 2.62354 -0.00006 0.00000 -0.06023 -0.06286 2.56067 D15 -0.00134 0.00001 0.00000 -0.00009 0.00008 -0.00126 D16 3.12451 0.00008 0.00000 -0.00007 0.00089 3.12540 D17 3.00762 0.00006 0.00000 0.02604 0.02488 3.03250 D18 1.39324 -0.00006 0.00000 -0.05517 -0.05603 1.33721 D19 -0.73970 0.00001 0.00000 -0.05776 -0.05878 -0.79848 D20 -2.85363 0.00000 0.00000 -0.06508 -0.06599 -2.91962 D21 -1.61925 -0.00012 0.00000 -0.07918 -0.07896 -1.69820 D22 2.53100 -0.00005 0.00000 -0.08177 -0.08170 2.44930 D23 0.41707 -0.00006 0.00000 -0.08910 -0.08892 0.32815 D24 -0.44573 0.00007 0.00000 0.08834 0.08893 -0.35679 D25 0.24977 0.00005 0.00000 0.05445 0.05300 0.30276 D26 2.70812 0.00001 0.00000 0.09179 0.09198 2.80010 D27 -2.87957 0.00000 0.00000 0.05789 0.05605 -2.82353 D28 0.00577 -0.00003 0.00000 -0.00037 -0.00032 0.00545 D29 3.13831 0.00002 0.00000 -0.00290 -0.00256 3.13575 D30 2.29759 0.00002 0.00000 0.01682 0.01710 2.31469 D31 0.22743 0.00005 0.00000 0.01163 0.01167 0.23910 D32 -1.87102 0.00002 0.00000 0.00523 0.00547 -1.86556 D33 2.16029 -0.00005 0.00000 -0.01440 -0.01376 2.14653 D34 -0.30595 -0.00005 0.00000 -0.01694 -0.01715 -0.32310 D35 -0.41989 -0.00015 0.00000 -0.10089 -0.10035 -0.52023 D36 1.66508 -0.00008 0.00000 -0.11137 -0.11157 1.55351 D37 -2.60921 -0.00017 0.00000 -0.12500 -0.12562 -2.73482 D38 -2.51305 -0.00012 0.00000 0.00989 0.01000 -2.50305 D39 -0.42809 -0.00005 0.00000 -0.00059 -0.00122 -0.42931 D40 1.58081 -0.00015 0.00000 -0.01421 -0.01526 1.56555 D41 -0.92556 0.00002 0.00000 -0.08091 -0.08045 -1.00601 D42 0.55828 0.00000 0.00000 -0.01620 -0.01661 0.54167 D43 -0.20773 0.00000 0.00000 0.00012 0.00046 -0.20727 D44 2.93569 -0.00002 0.00000 0.00156 0.00142 2.93711 D45 2.92241 0.00001 0.00000 -0.00049 0.00010 2.92251 D46 -0.21736 0.00000 0.00000 0.00095 0.00106 -0.21630 D47 -1.43281 -0.00004 0.00000 0.01043 0.01116 -1.42166 D48 -1.63041 0.00008 0.00000 0.02584 0.02638 -1.60403 D49 -0.02928 0.00002 0.00000 -0.00023 -0.00006 -0.02934 D50 3.14151 -0.00002 0.00000 -0.00027 0.00003 3.14154 D51 1.72089 -0.00005 0.00000 0.01108 0.01153 1.73243 D52 1.52330 0.00007 0.00000 0.02649 0.02676 1.55006 D53 3.12443 0.00001 0.00000 0.00042 0.00032 3.12474 D54 0.01203 -0.00004 0.00000 0.00037 0.00041 0.01244 D55 1.87870 -0.00012 0.00000 0.06799 0.06746 1.94616 D56 -0.02687 -0.00003 0.00000 -0.00007 -0.00050 -0.02737 D57 -3.12907 0.00001 0.00000 0.00110 0.00050 -3.12857 D58 -1.26482 -0.00011 0.00000 0.06647 0.06645 -1.19837 D59 3.11280 -0.00001 0.00000 -0.00159 -0.00152 3.11129 D60 0.01059 0.00002 0.00000 -0.00042 -0.00052 0.01008 D61 -1.11393 0.00006 0.00000 -0.00981 -0.00908 -1.12301 D62 1.03874 0.00005 0.00000 -0.00977 -0.00961 1.02913 D63 3.05374 0.00001 0.00000 -0.00982 -0.00930 3.04444 D64 0.44827 0.00003 0.00000 0.00039 0.00031 0.44858 D65 2.60094 0.00002 0.00000 0.00044 -0.00022 2.60072 D66 -1.66724 -0.00002 0.00000 0.00039 0.00009 -1.66715 D67 -2.73032 0.00000 0.00000 -0.00060 -0.00057 -2.73089 D68 -0.57765 -0.00001 0.00000 -0.00056 -0.00110 -0.57874 D69 1.43735 -0.00005 0.00000 -0.00061 -0.00078 1.43657 D70 -0.62832 0.00003 0.00000 -0.00036 -0.00003 -0.62835 D71 1.47664 0.00002 0.00000 0.00081 0.00085 1.47749 D72 -2.78604 0.00003 0.00000 0.00032 0.00034 -2.78570 D73 -2.79303 0.00003 0.00000 -0.00079 -0.00057 -2.79360 D74 -0.68807 0.00002 0.00000 0.00038 0.00031 -0.68776 D75 1.33243 0.00003 0.00000 -0.00011 -0.00020 1.33224 D76 1.47036 0.00005 0.00000 -0.00005 0.00011 1.47047 D77 -2.70786 0.00005 0.00000 0.00112 0.00098 -2.70688 D78 -0.68736 0.00005 0.00000 0.00063 0.00048 -0.68689 D79 -0.68169 -0.00009 0.00000 0.04438 0.04403 -0.63766 D80 1.50322 -0.00007 0.00000 0.04533 0.04432 1.54753 D81 -2.71897 -0.00006 0.00000 0.04438 0.04377 -2.67519 D82 1.51843 0.00002 0.00000 -0.01906 -0.01946 1.49897 D83 1.65828 -0.00004 0.00000 -0.02325 -0.02380 1.63448 D84 0.45085 -0.00008 0.00000 0.00004 -0.00021 0.45063 D85 -2.71810 -0.00004 0.00000 0.00006 -0.00032 -2.71842 D86 -0.59956 -0.00001 0.00000 -0.02000 -0.01996 -0.61952 D87 -0.45971 -0.00007 0.00000 -0.02420 -0.02430 -0.48401 D88 -1.66715 -0.00011 0.00000 -0.00090 -0.00071 -1.66786 D89 1.44710 -0.00006 0.00000 -0.00089 -0.00082 1.44627 D90 -2.61596 0.00002 0.00000 -0.02013 -0.02010 -2.63606 D91 -2.47611 -0.00004 0.00000 -0.02432 -0.02444 -2.50055 D92 2.59964 -0.00008 0.00000 -0.00103 -0.00085 2.59879 D93 -0.56930 -0.00004 0.00000 -0.00101 -0.00096 -0.57026 D94 -1.74273 0.00013 0.00000 0.02529 0.02528 -1.71744 D95 0.41110 0.00010 0.00000 0.02536 0.02575 0.43686 D96 2.47941 0.00010 0.00000 0.02583 0.02597 2.50538 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.196964 0.001800 NO RMS Displacement 0.039371 0.001200 NO Predicted change in Energy=-3.149806D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.854639 -0.017287 -0.387430 2 6 0 1.647102 0.537429 -0.131349 3 6 0 1.687960 -0.734006 -0.569710 4 1 0 4.455318 -0.300528 0.486194 5 1 0 0.882119 1.235533 0.147525 6 1 0 0.973530 -1.488998 -0.817173 7 1 0 4.408637 0.308580 -1.276767 8 8 0 3.015824 -1.150877 -0.757201 9 8 0 2.945162 1.052817 0.006308 10 6 0 -1.380316 0.672920 1.446797 11 6 0 -1.227479 -0.765377 1.210363 12 6 0 -1.937006 -1.377533 0.248808 13 6 0 -2.931941 -0.628832 -0.592241 14 6 0 -2.613129 0.873649 -0.700297 15 6 0 -2.041360 1.441734 0.567137 16 1 0 -0.946957 1.070992 2.361517 17 1 0 -0.523680 -1.297515 1.846400 18 1 0 -1.857563 -2.443753 0.054070 19 1 0 -2.999893 -1.066536 -1.606568 20 1 0 -1.878910 1.039521 -1.518125 21 1 0 -2.173897 2.511044 0.710173 22 1 0 -3.526018 1.425990 -0.995794 23 1 0 -3.937124 -0.764937 -0.134949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290526 0.000000 3 C 2.289413 1.345502 0.000000 4 H 1.097387 2.994931 2.993511 0.000000 5 H 3.269804 1.072530 2.245639 3.904092 0.000000 6 H 3.263648 2.242868 1.068484 3.903085 2.891724 7 H 1.097280 2.998405 2.998166 1.865804 3.914611 8 O 1.457864 2.261740 1.404335 2.083571 3.326587 9 O 1.458527 1.403402 2.259445 2.083843 2.075928 10 C 5.589770 3.416747 3.931928 5.993745 2.668942 11 C 5.379638 3.429389 3.416054 5.747581 3.095750 12 C 5.983162 4.081351 3.771535 6.486763 3.845236 13 C 6.817155 4.747653 4.621152 7.472777 4.309311 14 C 6.536335 4.311184 4.593579 7.262877 3.614764 15 C 6.148394 3.861398 4.464761 6.726726 2.960628 16 H 5.638829 3.637061 4.335078 5.880687 2.876517 17 H 5.079239 3.462775 3.323625 5.256859 3.358390 18 H 6.221890 4.604834 3.985356 6.680764 4.588217 19 H 7.040727 5.132595 4.812651 7.781169 4.842146 20 H 5.938763 3.822041 4.094808 6.777571 3.230494 21 H 6.628759 4.382163 5.204075 7.204276 3.358978 22 H 7.545015 5.319584 5.659743 8.299330 4.557973 23 H 7.831622 5.734086 5.641945 8.428201 5.225588 6 7 8 9 10 6 H 0.000000 7 H 3.904160 0.000000 8 O 2.070962 2.083240 0.000000 9 O 3.320584 2.083729 2.333282 0.000000 10 C 3.916636 6.408004 5.244987 4.574832 0.000000 11 C 3.078794 6.253399 4.693137 4.708133 1.465592 12 C 3.101606 6.740737 5.059047 5.459027 2.439148 13 C 4.005394 7.431783 5.972909 6.142194 2.873983 14 C 4.296496 7.068013 5.982228 5.605889 2.483976 15 C 4.426631 6.803416 5.835290 5.033010 1.342333 16 H 4.510642 6.519262 5.510602 4.549279 1.087646 17 H 3.061524 6.054872 4.396400 4.576339 2.185434 18 H 3.112187 6.972210 5.106818 5.940914 3.446898 19 H 4.073047 7.542283 6.075968 6.514347 3.869338 20 H 3.875713 6.334491 5.416204 5.059224 3.028821 21 H 5.314078 7.220009 6.518900 5.369043 2.133328 22 H 5.364233 8.017874 7.035116 6.558936 3.337275 23 H 5.010411 8.491637 6.991397 7.119694 3.332660 11 12 13 14 15 11 C 0.000000 12 C 1.342666 0.000000 13 C 2.484596 1.502601 0.000000 14 C 2.873509 2.534908 1.539730 0.000000 15 C 2.438746 2.839100 2.534667 1.502009 0.000000 16 H 2.185429 3.382161 3.943888 3.491387 2.134237 17 H 1.087680 2.134525 3.491966 3.945303 3.382803 18 H 2.133299 1.086766 2.205888 3.484983 3.923523 19 H 3.341743 2.160756 1.106825 2.176059 3.454736 20 H 3.335666 2.994591 2.179343 1.111501 2.129902 21 H 3.446858 3.923010 3.482777 2.205315 1.086945 22 H 3.866846 3.454523 2.176712 1.107143 2.155739 23 H 3.025234 2.126738 1.112669 2.181179 2.992698 16 17 18 19 20 16 H 0.000000 17 H 2.460556 0.000000 18 H 4.301970 2.511086 0.000000 19 H 4.952704 4.255346 2.441181 0.000000 20 H 3.990132 4.314906 3.821708 2.387447 0.000000 21 H 2.511189 4.303412 5.008049 4.341502 2.686580 22 H 4.248425 4.950715 4.342910 2.619645 1.770636 23 H 4.306283 3.982585 2.679315 1.770600 3.066837 21 22 23 21 H 0.000000 22 H 2.432262 0.000000 23 H 3.815134 2.389606 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.739620 0.081741 -0.082201 2 6 0 1.502427 0.566412 -0.163250 3 6 0 1.619962 -0.772882 -0.216666 4 1 0 4.269238 0.088616 0.878901 5 1 0 0.695203 1.272543 -0.153827 6 1 0 0.953141 -1.604328 -0.292216 7 1 0 4.359767 0.173451 -0.982773 8 8 0 2.971114 -1.153547 -0.176170 9 8 0 2.767224 1.168820 -0.080013 10 6 0 -1.654959 0.977413 1.076167 11 6 0 -1.438704 -0.458881 1.271753 12 6 0 -2.042025 -1.354209 0.473541 13 6 0 -2.981053 -0.927205 -0.619026 14 6 0 -2.699286 0.499013 -1.126251 15 6 0 -2.258749 1.430796 -0.033669 16 1 0 -1.316043 1.639584 1.869665 17 1 0 -0.777998 -0.751784 2.084601 18 1 0 -1.913707 -2.426247 0.597358 19 1 0 -2.946182 -1.635709 -1.468655 20 1 0 -1.901190 0.467269 -1.899212 21 1 0 -2.435469 2.488383 -0.211800 22 1 0 -3.598786 0.895864 -1.635343 23 1 0 -4.018067 -0.983010 -0.219627 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2115534 0.4947859 0.4603088 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 343.6444396359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.012373 -0.000828 -0.002334 Ang= -1.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590696794426E-01 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 0.9984 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 -0.000064008 0.000101071 -0.000038333 2 6 -0.000355103 -0.000587607 0.000484376 3 6 -0.000410565 0.000859601 -0.000524966 4 1 0.000008295 0.000023380 -0.000007411 5 1 0.001026221 -0.000504232 -0.000486839 6 1 0.000053260 -0.000186099 0.000358507 7 1 0.000010193 0.000036330 -0.000003663 8 8 -0.000160116 0.000004229 0.000063638 9 8 -0.000142199 0.000263402 0.000083243 10 6 -0.000006352 -0.000333166 0.000315853 11 6 -0.000118709 -0.000010547 -0.000024541 12 6 -0.000141222 0.000150640 -0.000047684 13 6 0.000115807 -0.000362192 0.000236607 14 6 -0.000123593 0.000147500 0.000040860 15 6 0.000126213 0.000294134 -0.000166018 16 1 0.000019791 0.000007945 -0.000005519 17 1 -0.000025894 -0.000043514 0.000026223 18 1 -0.000100482 0.000020127 -0.000061545 19 1 0.000291892 -0.000219810 0.000126000 20 1 0.000093643 0.000354618 -0.000232140 21 1 0.000007683 0.000016511 -0.000063910 22 1 -0.000084727 -0.000002747 0.000037378 23 1 -0.000020030 -0.000029575 -0.000110118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026221 RMS 0.000262806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000798823 RMS 0.000120676 Search for a saddle point. Step number 89 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 80 81 82 83 84 85 86 87 88 89 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00007 0.00005 0.00008 0.00212 0.00346 Eigenvalues --- 0.00553 0.00625 0.00864 0.00892 0.01045 Eigenvalues --- 0.01446 0.01481 0.01595 0.01669 0.01756 Eigenvalues --- 0.02155 0.02255 0.02408 0.02616 0.02896 Eigenvalues --- 0.03042 0.03293 0.03708 0.04002 0.04488 Eigenvalues --- 0.04684 0.05521 0.05618 0.05673 0.05791 Eigenvalues --- 0.06510 0.07263 0.08515 0.08622 0.08887 Eigenvalues --- 0.09976 0.10195 0.11201 0.13265 0.17750 Eigenvalues --- 0.20550 0.21419 0.22689 0.22898 0.23540 Eigenvalues --- 0.23929 0.25089 0.25361 0.26216 0.26473 Eigenvalues --- 0.26631 0.27609 0.28451 0.29235 0.30058 Eigenvalues --- 0.31630 0.32302 0.32726 0.39164 0.42096 Eigenvalues --- 0.58025 0.58921 0.67617 Eigenvectors required to have negative eigenvalues: R14 D17 D25 D27 D33 1 -0.34914 0.29981 0.25298 0.24547 0.23548 D22 D11 D12 D21 A15 1 -0.21512 -0.21069 -0.20331 -0.20210 -0.19539 RFO step: Lambda0=1.095588518D-04 Lambda=-2.62272901D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.825 Iteration 1 RMS(Cart)= 0.08180458 RMS(Int)= 0.00421695 Iteration 2 RMS(Cart)= 0.00509877 RMS(Int)= 0.00223478 Iteration 3 RMS(Cart)= 0.00001481 RMS(Int)= 0.00223476 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00223476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07376 -0.00001 0.00000 -0.00001 -0.00001 2.07375 R2 2.07356 0.00002 0.00000 0.00005 0.00005 2.07361 R3 2.75496 0.00009 0.00000 0.00064 -0.00029 2.75467 R4 2.75622 -0.00015 0.00000 -0.00025 -0.00050 2.75572 R5 2.54263 -0.00057 0.00000 0.00251 0.00369 2.54632 R6 2.02679 -0.00080 0.00000 0.00025 0.00529 2.03208 R7 2.65205 -0.00011 0.00000 -0.00111 -0.00031 2.65173 R8 7.29699 -0.00028 0.00000 0.08579 0.07989 7.37687 R9 2.01914 -0.00002 0.00000 0.00110 0.00128 2.02043 R10 2.65381 -0.00009 0.00000 0.00059 0.00032 2.65412 R11 5.59478 0.00036 0.00000 0.07263 0.07585 5.67063 R12 6.10475 0.00002 0.00000 0.03133 0.03281 6.13756 R13 5.86119 0.00009 0.00000 0.07880 0.07977 5.94095 R14 7.69694 -0.00025 0.00000 0.19008 0.18904 7.88599 R15 2.76957 -0.00008 0.00000 -0.00002 -0.00044 2.76912 R16 2.53664 0.00030 0.00000 0.00017 -0.00030 2.53634 R17 2.05535 0.00001 0.00000 0.00025 0.00025 2.05560 R18 2.53727 -0.00008 0.00000 -0.00025 -0.00037 2.53690 R19 2.05542 0.00002 0.00000 0.00028 0.00028 2.05570 R20 2.83950 -0.00021 0.00000 -0.00245 -0.00187 2.83763 R21 2.05369 -0.00002 0.00000 0.00029 0.00029 2.05398 R22 2.90967 0.00046 0.00000 -0.00258 -0.00226 2.90741 R23 2.09160 -0.00002 0.00000 0.00068 0.00030 2.09189 R24 2.10264 -0.00002 0.00000 -0.00008 -0.00008 2.10256 R25 2.83838 0.00012 0.00000 0.00012 0.00021 2.83860 R26 2.10043 0.00028 0.00000 -0.00251 0.00105 2.10148 R27 2.09220 0.00006 0.00000 0.00080 0.00080 2.09300 R28 2.05403 0.00001 0.00000 0.00015 0.00015 2.05418 A1 2.03255 -0.00001 0.00000 -0.00001 -0.00001 2.03254 A2 1.89249 0.00002 0.00000 -0.00033 -0.00031 1.89217 A3 1.89207 -0.00001 0.00000 0.00002 0.00036 1.89243 A4 1.89214 0.00005 0.00000 0.00025 0.00039 1.89253 A5 1.89202 0.00000 0.00000 -0.00032 -0.00050 1.89153 A6 1.85478 -0.00006 0.00000 0.00044 0.00008 1.85487 A7 2.37667 -0.00001 0.00000 0.00018 -0.00602 2.37065 A8 1.92932 0.00033 0.00000 0.00338 0.00003 1.92936 A9 1.88519 -0.00001 0.00000 0.01991 0.01743 1.90262 A10 1.97705 -0.00032 0.00000 -0.00350 0.00594 1.98300 A11 2.46509 -0.00032 0.00000 -0.03739 -0.04538 2.41971 A12 2.37872 0.00018 0.00000 0.00698 0.00453 2.38325 A13 1.93127 -0.00013 0.00000 -0.00389 -0.00172 1.92955 A14 1.97312 -0.00005 0.00000 -0.00313 -0.00286 1.97026 A15 2.02199 0.00009 0.00000 0.13384 0.13087 2.15286 A16 0.69719 0.00003 0.00000 -0.00576 -0.00542 0.69177 A17 2.12052 -0.00004 0.00000 -0.04605 -0.04748 2.07304 A18 2.24450 -0.00005 0.00000 -0.02932 -0.03183 2.21266 A19 0.54993 -0.00001 0.00000 -0.02040 -0.02006 0.52987 A20 1.85393 0.00003 0.00000 0.00165 0.00114 1.85507 A21 1.85546 -0.00017 0.00000 -0.00158 0.00046 1.85591 A22 2.10333 -0.00006 0.00000 0.00168 0.00102 2.10434 A23 2.04126 0.00003 0.00000 -0.00092 -0.00058 2.04068 A24 2.13853 0.00003 0.00000 -0.00076 -0.00043 2.13810 A25 2.10349 0.00011 0.00000 0.00035 0.00051 2.10400 A26 2.04123 -0.00002 0.00000 -0.00015 -0.00022 2.04101 A27 2.13846 -0.00009 0.00000 -0.00021 -0.00029 2.13817 A28 1.33525 -0.00003 0.00000 -0.02728 -0.02689 1.30836 A29 2.03408 -0.00007 0.00000 0.05613 0.05509 2.08917 A30 1.40459 0.00010 0.00000 -0.02323 -0.02237 1.38222 A31 2.12185 0.00008 0.00000 0.00176 0.00224 2.12409 A32 2.13768 -0.00002 0.00000 0.00038 -0.00028 2.13739 A33 2.02301 -0.00006 0.00000 -0.00212 -0.00193 2.02107 A34 1.96969 -0.00002 0.00000 0.00749 0.00626 1.97594 A35 1.93538 -0.00004 0.00000 -0.00293 -0.00264 1.93274 A36 1.88303 -0.00001 0.00000 -0.00055 -0.00042 1.88262 A37 1.91165 0.00005 0.00000 -0.00427 -0.00379 1.90786 A38 1.91268 0.00005 0.00000 -0.00081 0.00006 1.91274 A39 1.84710 -0.00003 0.00000 0.00072 0.00022 1.84732 A40 1.96998 -0.00006 0.00000 0.00374 0.00365 1.97363 A41 1.91138 0.00005 0.00000 0.00103 0.00035 1.91172 A42 1.91221 0.00004 0.00000 -0.00198 -0.00142 1.91080 A43 1.88912 -0.00003 0.00000 0.00071 0.00104 1.89017 A44 1.92880 0.00002 0.00000 -0.00210 -0.00268 1.92613 A45 1.84817 -0.00003 0.00000 -0.00169 -0.00121 1.84696 A46 1.06330 0.00009 0.00000 -0.03997 -0.03897 1.02433 A47 1.69351 -0.00002 0.00000 0.02684 0.02633 1.71984 A48 1.95053 -0.00003 0.00000 0.01145 0.01027 1.96080 A49 1.12266 0.00008 0.00000 0.00348 0.00170 1.12436 A50 1.80283 -0.00008 0.00000 -0.01390 -0.01472 1.78811 A51 1.77989 0.00004 0.00000 0.00960 0.01170 1.79159 A52 2.12213 -0.00003 0.00000 0.00193 0.00247 2.12460 A53 2.13799 0.00004 0.00000 -0.00110 -0.00088 2.13711 A54 2.02273 -0.00001 0.00000 -0.00085 -0.00164 2.02109 A55 1.37302 0.00002 0.00000 -0.00007 -0.00091 1.37211 A56 1.76629 0.00003 0.00000 0.00347 0.00229 1.76858 D1 2.02488 0.00000 0.00000 0.00038 0.00003 2.02491 D2 -2.03663 0.00004 0.00000 0.00031 0.00007 -2.03656 D3 -0.00599 0.00003 0.00000 0.00029 -0.00027 -0.00626 D4 -2.02666 -0.00002 0.00000 0.00131 0.00118 -2.02548 D5 2.03520 0.00000 0.00000 0.00153 0.00130 2.03650 D6 0.00448 -0.00003 0.00000 0.00117 0.00104 0.00552 D7 0.03218 -0.00014 0.00000 0.00219 0.00772 0.03990 D8 -3.12446 -0.00005 0.00000 -0.00163 0.00429 -3.12017 D9 -3.12923 -0.00008 0.00000 0.00643 0.00480 -3.12443 D10 -0.00268 0.00000 0.00000 0.00261 0.00137 -0.00132 D11 0.08328 -0.00007 0.00000 0.14761 0.14918 0.23246 D12 -3.07336 0.00001 0.00000 0.14380 0.14575 -2.92761 D13 -0.60112 0.00001 0.00000 0.12864 0.13544 -0.46568 D14 2.56067 -0.00006 0.00000 0.12426 0.13848 2.69915 D15 -0.00126 0.00002 0.00000 -0.00232 -0.00149 -0.00274 D16 3.12540 0.00006 0.00000 0.00090 -0.00384 3.12156 D17 3.03250 0.00005 0.00000 -0.21174 -0.20428 2.82821 D18 1.33721 -0.00006 0.00000 -0.06832 -0.06766 1.26954 D19 -0.79848 -0.00002 0.00000 -0.06324 -0.06272 -0.86120 D20 -2.91962 0.00001 0.00000 -0.08132 -0.07991 -2.99954 D21 -1.69820 -0.00010 0.00000 0.13841 0.13372 -1.56448 D22 2.44930 -0.00006 0.00000 0.14349 0.13866 2.58796 D23 0.32815 -0.00003 0.00000 0.12541 0.12147 0.44962 D24 -0.35679 0.00010 0.00000 -0.11957 -0.11857 -0.47536 D25 0.30276 0.00006 0.00000 -0.16841 -0.16619 0.13657 D26 2.80010 0.00001 0.00000 -0.11569 -0.11509 2.68501 D27 -2.82353 -0.00003 0.00000 -0.16453 -0.16271 -2.98624 D28 0.00545 -0.00002 0.00000 -0.00177 -0.00065 0.00480 D29 3.13575 0.00004 0.00000 -0.00453 -0.00314 3.13260 D30 2.31469 0.00005 0.00000 0.02051 0.02226 2.33694 D31 0.23910 0.00005 0.00000 0.01254 0.01332 0.25243 D32 -1.86556 0.00007 0.00000 0.01500 0.01623 -1.84933 D33 2.14653 -0.00006 0.00000 -0.16490 -0.16782 1.97870 D34 -0.32310 -0.00004 0.00000 -0.01896 -0.01953 -0.34264 D35 -0.52023 -0.00014 0.00000 0.02623 0.02638 -0.49386 D36 1.55351 -0.00007 0.00000 0.01630 0.01634 1.56984 D37 -2.73482 -0.00009 0.00000 0.00529 0.00512 -2.72970 D38 -2.50305 -0.00012 0.00000 0.01180 0.01179 -2.49126 D39 -0.42931 -0.00005 0.00000 0.00187 0.00174 -0.42757 D40 1.56555 -0.00007 0.00000 -0.00914 -0.00947 1.55608 D41 -1.00601 0.00006 0.00000 0.04479 0.04401 -0.96200 D42 0.54167 0.00004 0.00000 -0.02004 -0.01993 0.52174 D43 -0.20727 -0.00001 0.00000 0.01287 0.01272 -0.19455 D44 2.93711 -0.00003 0.00000 0.01366 0.01318 2.95029 D45 2.92251 0.00001 0.00000 0.01302 0.01352 2.93603 D46 -0.21630 -0.00001 0.00000 0.01381 0.01397 -0.20233 D47 -1.42166 -0.00003 0.00000 -0.00850 -0.00836 -1.43002 D48 -1.60403 0.00006 0.00000 0.01399 0.01633 -1.58770 D49 -0.02934 0.00003 0.00000 -0.00242 -0.00251 -0.03185 D50 3.14154 -0.00002 0.00000 -0.00120 -0.00025 3.14129 D51 1.73243 -0.00005 0.00000 -0.00866 -0.00920 1.72322 D52 1.55006 0.00005 0.00000 0.01383 0.01549 1.56554 D53 3.12474 0.00001 0.00000 -0.00258 -0.00335 3.12139 D54 0.01244 -0.00004 0.00000 -0.00136 -0.00109 0.01135 D55 1.94616 -0.00013 0.00000 0.05093 0.04990 1.99606 D56 -0.02737 -0.00003 0.00000 0.00048 0.00028 -0.02709 D57 -3.12857 -0.00001 0.00000 -0.00018 -0.00032 -3.12889 D58 -1.19837 -0.00011 0.00000 0.05009 0.04942 -1.14896 D59 3.11129 -0.00001 0.00000 -0.00036 -0.00021 3.11108 D60 0.01008 0.00001 0.00000 -0.00102 -0.00080 0.00928 D61 -1.12301 0.00006 0.00000 -0.02115 -0.02058 -1.14359 D62 1.02913 0.00008 0.00000 -0.02346 -0.02296 1.00617 D63 3.04444 0.00002 0.00000 -0.02449 -0.02435 3.02010 D64 0.44858 0.00001 0.00000 -0.02055 -0.02012 0.42846 D65 2.60072 0.00003 0.00000 -0.02286 -0.02250 2.57822 D66 -1.66715 -0.00003 0.00000 -0.02389 -0.02389 -1.69104 D67 -2.73089 0.00000 0.00000 -0.01988 -0.01953 -2.75042 D68 -0.57874 0.00002 0.00000 -0.02220 -0.02191 -0.60066 D69 1.43657 -0.00005 0.00000 -0.02323 -0.02330 1.41327 D70 -0.62835 0.00006 0.00000 0.02848 0.02807 -0.60028 D71 1.47749 0.00002 0.00000 0.03258 0.03207 1.50956 D72 -2.78570 0.00004 0.00000 0.03002 0.03002 -2.75569 D73 -2.79360 0.00008 0.00000 0.03014 0.02989 -2.76371 D74 -0.68776 0.00004 0.00000 0.03425 0.03389 -0.65387 D75 1.33224 0.00006 0.00000 0.03168 0.03183 1.36407 D76 1.47047 0.00007 0.00000 0.03215 0.03173 1.50219 D77 -2.70688 0.00003 0.00000 0.03625 0.03573 -2.67115 D78 -0.68689 0.00005 0.00000 0.03369 0.03367 -0.65322 D79 -0.63766 -0.00009 0.00000 0.03956 0.03854 -0.59911 D80 1.54753 -0.00011 0.00000 0.04402 0.04199 1.58952 D81 -2.67519 -0.00005 0.00000 0.04129 0.04025 -2.63494 D82 1.49897 0.00001 0.00000 -0.04981 -0.04846 1.45051 D83 1.63448 -0.00004 0.00000 -0.02266 -0.02465 1.60983 D84 0.45063 -0.00010 0.00000 -0.01886 -0.01820 0.43243 D85 -2.71842 -0.00005 0.00000 -0.02001 -0.02032 -2.73873 D86 -0.61952 0.00000 0.00000 -0.05401 -0.05199 -0.67151 D87 -0.48401 -0.00005 0.00000 -0.02687 -0.02818 -0.51219 D88 -1.66786 -0.00010 0.00000 -0.02306 -0.02173 -1.68959 D89 1.44627 -0.00005 0.00000 -0.02422 -0.02384 1.42243 D90 -2.63606 0.00004 0.00000 -0.05125 -0.04968 -2.68574 D91 -2.50055 -0.00001 0.00000 -0.02411 -0.02587 -2.52642 D92 2.59879 -0.00007 0.00000 -0.02031 -0.01942 2.57937 D93 -0.57026 -0.00002 0.00000 -0.02146 -0.02153 -0.59179 D94 -1.71744 0.00015 0.00000 0.02367 0.02557 -1.69187 D95 0.43686 0.00008 0.00000 0.02938 0.03097 0.46782 D96 2.50538 0.00008 0.00000 0.02640 0.02773 2.53311 Item Value Threshold Converged? Maximum Force 0.000799 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.437836 0.001800 NO RMS Displacement 0.082858 0.001200 NO Predicted change in Energy= 7.039566D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.865852 -0.041527 -0.270150 2 6 0 1.651581 0.544527 -0.253991 3 6 0 1.716244 -0.750771 -0.619580 4 1 0 4.377379 -0.282163 0.670422 5 1 0 0.866760 1.259757 -0.084167 6 1 0 1.021472 -1.514591 -0.897033 7 1 0 4.505791 0.231510 -1.118685 8 8 0 3.050907 -1.186538 -0.657101 9 8 0 2.937749 1.055669 -0.022530 10 6 0 -1.320755 0.680735 1.401663 11 6 0 -1.161312 -0.752261 1.140178 12 6 0 -1.915663 -1.364975 0.214022 13 6 0 -2.967807 -0.625981 -0.561681 14 6 0 -2.702641 0.886707 -0.654156 15 6 0 -2.053758 1.447295 0.579158 16 1 0 -0.830228 1.077248 2.287900 17 1 0 -0.414810 -1.280673 1.729150 18 1 0 -1.831530 -2.427892 0.003015 19 1 0 -3.067907 -1.043168 -1.582143 20 1 0 -2.040476 1.095709 -1.522789 21 1 0 -2.192491 2.512741 0.744082 22 1 0 -3.652559 1.416049 -0.864289 23 1 0 -3.946781 -0.803380 -0.063606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290572 0.000000 3 C 2.290402 1.347455 0.000000 4 H 1.097380 2.994651 2.994218 0.000000 5 H 3.274520 1.075331 2.247335 3.907861 0.000000 6 H 3.263955 2.247334 1.069164 3.903577 2.895115 7 H 1.097307 2.998699 2.999259 1.865812 3.920468 8 O 1.457709 2.262123 1.404502 2.083204 3.329131 9 O 1.458262 1.403236 2.260922 2.083869 2.081934 10 C 5.497045 3.405072 3.918928 5.824999 2.707060 11 C 5.269398 3.396724 3.372993 5.578420 3.108104 12 C 5.950786 4.073138 3.776624 6.401809 3.836666 13 C 6.864800 4.775302 4.686072 7.455740 4.299759 14 C 6.644861 4.385939 4.712651 7.297085 3.633823 15 C 6.162767 3.903673 4.525637 6.660247 3.000766 16 H 5.463373 3.592266 4.275467 5.619912 2.922290 17 H 4.884337 3.396199 3.215388 5.008293 3.374066 18 H 6.183003 4.586217 3.973294 6.603040 4.570243 19 H 7.127526 5.153477 4.888776 7.815719 4.798853 20 H 6.143869 3.942706 4.282316 6.920808 3.247855 21 H 6.652554 4.432483 5.271461 7.140036 3.408076 22 H 7.681408 5.409798 5.794743 8.349801 4.588819 23 H 7.852408 5.761488 5.690494 8.372700 5.237091 6 7 8 9 10 6 H 0.000000 7 H 3.903650 0.000000 8 O 2.069733 2.083412 0.000000 9 O 3.323118 2.083159 2.333019 0.000000 10 C 3.948352 6.364165 5.180409 4.505969 0.000000 11 C 3.081546 6.179509 4.600174 4.628478 1.465358 12 C 3.143817 6.749811 5.045544 5.428727 2.439125 13 C 4.100785 7.543224 6.045515 6.163946 2.876631 14 C 4.437819 7.253038 6.115690 5.678160 2.485644 15 C 4.517627 6.883930 5.875630 5.042871 1.342171 16 H 4.504468 6.386956 5.372241 4.419978 1.087775 17 H 3.002409 5.882956 4.208830 4.445956 2.185201 18 H 3.127910 6.963639 5.080837 5.906088 3.446834 19 H 4.173084 7.694186 6.190004 6.550223 3.863610 20 H 4.071949 6.615418 5.646260 5.199530 3.040168 21 H 5.407608 7.317165 6.568197 5.387961 2.132741 22 H 5.516910 8.247820 7.193945 6.653616 3.333547 23 H 5.087627 8.580802 7.033255 7.131235 3.353449 11 12 13 14 15 11 C 0.000000 12 C 1.342470 0.000000 13 C 2.485094 1.501611 0.000000 14 C 2.877767 2.538334 1.538535 0.000000 15 C 2.439109 2.839236 2.536823 1.502122 0.000000 16 H 2.184946 3.382838 3.948461 3.492553 2.133954 17 H 1.087829 2.134310 3.492037 3.951184 3.383850 18 H 2.133089 1.086920 2.203835 3.489595 3.924080 19 H 3.336279 2.158109 1.106982 2.172325 3.449946 20 H 3.358469 3.014474 2.178965 1.112055 2.131190 21 H 3.446805 3.923555 3.486791 2.204384 1.087024 22 H 3.863388 3.451616 2.174935 1.107567 2.154224 23 H 3.034887 2.125536 1.112626 2.180145 3.010352 16 17 18 19 20 16 H 0.000000 17 H 2.458570 0.000000 18 H 4.302245 2.510528 0.000000 19 H 4.947788 4.249705 2.441068 0.000000 20 H 3.998298 4.343396 3.845452 2.373591 0.000000 21 H 2.509935 4.303545 5.008925 4.338452 2.677647 22 H 4.244600 4.947853 4.340996 2.627714 1.770608 23 H 4.333502 3.989561 2.667913 1.770839 3.061005 21 22 23 21 H 0.000000 22 H 2.433391 0.000000 23 H 3.837520 2.377714 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.735145 0.111286 -0.011544 2 6 0 1.505121 0.555835 -0.287382 3 6 0 1.647219 -0.784015 -0.302989 4 1 0 4.182618 0.146399 0.989844 5 1 0 0.682701 1.245090 -0.357313 6 1 0 1.005472 -1.631326 -0.418470 7 1 0 4.426713 0.196047 -0.859266 8 8 0 2.996666 -1.138700 -0.142312 9 8 0 2.749341 1.180996 -0.113712 10 6 0 -1.587451 0.938754 1.085165 11 6 0 -1.353526 -0.502297 1.211359 12 6 0 -2.011166 -1.371557 0.427698 13 6 0 -3.029013 -0.914256 -0.577139 14 6 0 -2.816049 0.538058 -1.038138 15 6 0 -2.284823 1.428892 0.048410 16 1 0 -1.181316 1.574168 1.869103 17 1 0 -0.634133 -0.820915 1.962577 18 1 0 -1.870367 -2.446707 0.502687 19 1 0 -3.035146 -1.581544 -1.460371 20 1 0 -2.098344 0.557147 -1.887374 21 1 0 -2.476620 2.491704 -0.075141 22 1 0 -3.766938 0.942109 -1.437208 23 1 0 -4.035438 -1.014743 -0.113514 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2568708 0.4926989 0.4562016 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 343.5295372446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.010947 -0.005648 -0.002056 Ang= -1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.589413175563E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 0.9984 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 -0.000130746 -0.000042500 -0.000122560 2 6 -0.001562067 -0.002340016 -0.000090159 3 6 0.000068555 0.002841330 -0.000150385 4 1 0.000020241 0.000039257 0.000010879 5 1 0.002545275 -0.001268043 -0.000434423 6 1 0.000146928 0.000390802 0.000669060 7 1 0.000020485 0.000007896 -0.000017319 8 8 -0.000171103 -0.000093754 -0.000045228 9 8 -0.000918422 0.000465910 0.000154039 10 6 -0.000002862 -0.000374033 0.000328628 11 6 -0.000102825 0.000020969 0.000068414 12 6 0.000163389 -0.000021128 0.000090445 13 6 -0.000373287 -0.000802906 -0.000199775 14 6 0.000121430 0.000988495 0.000156254 15 6 0.000268605 0.000342919 -0.000514841 16 1 -0.000016988 0.000020934 0.000004703 17 1 0.000006452 -0.000022905 0.000003935 18 1 -0.000051107 -0.000002586 -0.000004545 19 1 0.000117106 -0.000480682 0.000011503 20 1 -0.000009542 0.000320765 0.000158488 21 1 -0.000044355 0.000021132 -0.000022650 22 1 -0.000022470 0.000033980 -0.000002930 23 1 -0.000072692 -0.000045833 -0.000051535 ------------------------------------------------------------------- Cartesian Forces: Max 0.002841330 RMS 0.000649058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002578971 RMS 0.000316111 Search for a saddle point. Step number 90 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 79 80 81 82 83 84 85 86 87 89 90 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00003 -0.00001 0.00019 0.00212 0.00340 Eigenvalues --- 0.00557 0.00627 0.00871 0.00896 0.01048 Eigenvalues --- 0.01446 0.01474 0.01624 0.01664 0.01778 Eigenvalues --- 0.02160 0.02266 0.02446 0.02624 0.02936 Eigenvalues --- 0.03062 0.03326 0.03714 0.04020 0.04623 Eigenvalues --- 0.04783 0.05537 0.05627 0.05673 0.05800 Eigenvalues --- 0.06480 0.07269 0.08529 0.08628 0.08898 Eigenvalues --- 0.09972 0.10196 0.11252 0.13887 0.18153 Eigenvalues --- 0.20587 0.21461 0.22778 0.23088 0.23596 Eigenvalues --- 0.23950 0.25097 0.25428 0.26220 0.26476 Eigenvalues --- 0.26647 0.27604 0.28515 0.29293 0.30050 Eigenvalues --- 0.31687 0.32359 0.32840 0.39183 0.42114 Eigenvalues --- 0.57996 0.59086 0.67595 Eigenvectors required to have negative eigenvalues: R14 R12 R8 R11 R13 1 0.51718 0.51350 0.26337 0.22141 0.17802 D23 D26 D24 D21 A29 1 -0.14175 0.14119 0.13808 -0.12669 0.12472 RFO step: Lambda0=3.796176451D-05 Lambda=-2.03352853D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.599 Iteration 1 RMS(Cart)= 0.04893682 RMS(Int)= 0.00160917 Iteration 2 RMS(Cart)= 0.00214356 RMS(Int)= 0.00089669 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00089669 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07375 0.00001 0.00000 0.00002 0.00002 2.07377 R2 2.07361 0.00003 0.00000 -0.00001 -0.00001 2.07360 R3 2.75467 -0.00020 0.00000 0.00143 0.00115 2.75582 R4 2.75572 -0.00016 0.00000 0.00032 0.00037 2.75608 R5 2.54632 -0.00258 0.00000 -0.00204 -0.00186 2.54446 R6 2.03208 -0.00189 0.00000 -0.00343 -0.00147 2.03061 R7 2.65173 -0.00061 0.00000 -0.00063 -0.00032 2.65141 R8 7.37687 -0.00073 0.00000 0.08690 0.08481 7.46168 R9 2.02043 -0.00033 0.00000 0.00034 -0.00004 2.02039 R10 2.65412 -0.00013 0.00000 0.00013 -0.00007 2.65405 R11 5.67063 0.00078 0.00000 0.06520 0.06743 5.73806 R12 6.13756 0.00004 0.00000 0.20354 0.20367 6.34123 R13 5.94095 -0.00004 0.00000 0.04382 0.04366 5.98462 R14 7.88599 -0.00006 0.00000 0.14678 0.14615 8.03214 R15 2.76912 -0.00020 0.00000 0.00015 -0.00015 2.76897 R16 2.53634 0.00025 0.00000 0.00035 -0.00003 2.53631 R17 2.05560 0.00000 0.00000 -0.00008 -0.00008 2.05552 R18 2.53690 -0.00006 0.00000 -0.00003 0.00004 2.53694 R19 2.05570 0.00002 0.00000 -0.00014 -0.00014 2.05556 R20 2.83763 0.00013 0.00000 -0.00058 -0.00008 2.83755 R21 2.05398 0.00000 0.00000 -0.00003 -0.00003 2.05395 R22 2.90741 0.00121 0.00000 0.00029 0.00063 2.90804 R23 2.09189 0.00011 0.00000 -0.00047 0.00001 2.09190 R24 2.10256 0.00005 0.00000 0.00002 0.00002 2.10258 R25 2.83860 -0.00009 0.00000 -0.00027 0.00003 2.83863 R26 2.10148 -0.00003 0.00000 -0.00166 -0.00073 2.10075 R27 2.09300 0.00004 0.00000 -0.00029 -0.00029 2.09271 R28 2.05418 0.00002 0.00000 0.00005 0.00005 2.05423 A1 2.03254 -0.00002 0.00000 0.00002 0.00002 2.03255 A2 1.89217 0.00009 0.00000 -0.00044 -0.00047 1.89171 A3 1.89243 0.00004 0.00000 -0.00023 -0.00007 1.89236 A4 1.89253 0.00010 0.00000 0.00012 0.00018 1.89271 A5 1.89153 0.00008 0.00000 0.00015 0.00003 1.89156 A6 1.85487 -0.00034 0.00000 0.00044 0.00036 1.85522 A7 2.37065 0.00034 0.00000 0.00543 0.00241 2.37305 A8 1.92936 0.00049 0.00000 0.00403 0.00262 1.93198 A9 1.90262 0.00031 0.00000 -0.00272 -0.00360 1.89902 A10 1.98300 -0.00083 0.00000 -0.00933 -0.00494 1.97805 A11 2.41971 -0.00079 0.00000 0.02914 0.02401 2.44372 A12 2.38325 0.00006 0.00000 0.00182 -0.00040 2.38285 A13 1.92955 0.00031 0.00000 -0.00228 -0.00109 1.92846 A14 1.97026 -0.00037 0.00000 0.00048 0.00151 1.97177 A15 2.15286 0.00014 0.00000 -0.04122 -0.04252 2.11034 A16 0.69177 -0.00008 0.00000 -0.01939 -0.01922 0.67255 A17 2.07304 0.00014 0.00000 0.03380 0.03214 2.10519 A18 2.21266 0.00016 0.00000 -0.00551 -0.00634 2.20632 A19 0.52987 0.00004 0.00000 -0.01584 -0.01554 0.51433 A20 1.85507 -0.00028 0.00000 0.00042 -0.00004 1.85503 A21 1.85591 -0.00019 0.00000 -0.00260 -0.00185 1.85406 A22 2.10434 -0.00001 0.00000 0.00006 -0.00036 2.10398 A23 2.04068 0.00003 0.00000 0.00002 0.00023 2.04091 A24 2.13810 -0.00002 0.00000 -0.00010 0.00011 2.13822 A25 2.10400 0.00018 0.00000 -0.00051 -0.00034 2.10366 A26 2.04101 -0.00007 0.00000 0.00028 0.00020 2.04121 A27 2.13817 -0.00011 0.00000 0.00022 0.00013 2.13830 A28 1.30836 -0.00014 0.00000 -0.02848 -0.02844 1.27992 A29 2.08917 -0.00013 0.00000 0.03237 0.03191 2.12108 A30 1.38222 0.00022 0.00000 -0.00011 0.00015 1.38237 A31 2.12409 0.00017 0.00000 -0.00041 -0.00004 2.12405 A32 2.13739 -0.00009 0.00000 -0.00022 -0.00057 2.13682 A33 2.02107 -0.00008 0.00000 0.00067 0.00064 2.02172 A34 1.97594 -0.00039 0.00000 -0.00019 -0.00086 1.97508 A35 1.93274 -0.00001 0.00000 -0.00076 -0.00008 1.93266 A36 1.88262 0.00004 0.00000 0.00004 0.00003 1.88265 A37 1.90786 0.00026 0.00000 0.00101 0.00082 1.90868 A38 1.91274 0.00020 0.00000 -0.00040 -0.00002 1.91272 A39 1.84732 -0.00009 0.00000 0.00032 0.00016 1.84749 A40 1.97363 0.00006 0.00000 -0.00139 -0.00137 1.97226 A41 1.91172 -0.00004 0.00000 -0.00038 -0.00051 1.91121 A42 1.91080 0.00008 0.00000 0.00079 0.00085 1.91164 A43 1.89017 -0.00011 0.00000 -0.00047 -0.00039 1.88977 A44 1.92613 0.00000 0.00000 0.00151 0.00147 1.92760 A45 1.84696 0.00001 0.00000 0.00001 0.00001 1.84698 A46 1.02433 0.00010 0.00000 -0.01633 -0.01623 1.00809 A47 1.71984 -0.00006 0.00000 0.01661 0.01672 1.73655 A48 1.96080 -0.00001 0.00000 -0.00139 -0.00153 1.95927 A49 1.12436 -0.00003 0.00000 -0.04188 -0.04185 1.08251 A50 1.78811 -0.00011 0.00000 0.03868 0.03821 1.82632 A51 1.79159 0.00016 0.00000 0.00321 0.00345 1.79504 A52 2.12460 0.00001 0.00000 -0.00044 0.00006 2.12466 A53 2.13711 0.00002 0.00000 0.00007 0.00002 2.13713 A54 2.02109 -0.00003 0.00000 0.00038 -0.00008 2.02100 A55 1.37211 -0.00007 0.00000 -0.01880 -0.01918 1.35293 A56 1.76858 0.00021 0.00000 -0.02461 -0.02455 1.74404 D1 2.02491 -0.00006 0.00000 0.00009 -0.00008 2.02483 D2 -2.03656 0.00005 0.00000 -0.00010 -0.00026 -2.03682 D3 -0.00626 0.00002 0.00000 0.00035 0.00005 -0.00621 D4 -2.02548 -0.00001 0.00000 0.00010 0.00001 -2.02547 D5 2.03650 -0.00007 0.00000 0.00013 0.00002 2.03652 D6 0.00552 -0.00006 0.00000 -0.00030 -0.00039 0.00514 D7 0.03990 -0.00011 0.00000 -0.00931 -0.00798 0.03192 D8 -3.12017 0.00005 0.00000 -0.00790 -0.00628 -3.12646 D9 -3.12443 -0.00023 0.00000 -0.00130 -0.00229 -3.12672 D10 -0.00132 -0.00007 0.00000 0.00011 -0.00059 -0.00191 D11 0.23246 -0.00013 0.00000 -0.10745 -0.10694 0.12552 D12 -2.92761 0.00003 0.00000 -0.10603 -0.10524 -3.03286 D13 -0.46568 -0.00007 0.00000 -0.10915 -0.10749 -0.57317 D14 2.69915 0.00004 0.00000 -0.11747 -0.11336 2.58579 D15 -0.00274 0.00008 0.00000 0.00012 0.00060 -0.00214 D16 3.12156 0.00000 0.00000 0.00638 0.00499 3.12655 D17 2.82821 0.00025 0.00000 0.14501 0.14785 2.97606 D18 1.26954 -0.00001 0.00000 0.01552 0.01607 1.28562 D19 -0.86120 -0.00004 0.00000 0.02308 0.02332 -0.83788 D20 -2.99954 0.00004 0.00000 0.01356 0.01425 -2.98529 D21 -1.56448 -0.00020 0.00000 -0.12862 -0.13005 -1.69453 D22 2.58796 -0.00023 0.00000 -0.12106 -0.12280 2.46516 D23 0.44962 -0.00015 0.00000 -0.13058 -0.13187 0.31775 D24 -0.47536 0.00007 0.00000 0.12853 0.12944 -0.34592 D25 0.13657 0.00017 0.00000 0.12681 0.12590 0.26247 D26 2.68501 -0.00010 0.00000 0.12711 0.12773 2.81275 D27 -2.98624 0.00000 0.00000 0.12539 0.12420 -2.86204 D28 0.00480 0.00003 0.00000 -0.00030 0.00032 0.00513 D29 3.13260 0.00016 0.00000 0.00078 0.00158 3.13418 D30 2.33694 0.00014 0.00000 -0.00925 -0.00939 2.32756 D31 0.25243 0.00008 0.00000 0.00699 0.00732 0.25975 D32 -1.84933 0.00010 0.00000 -0.00975 -0.00961 -1.85894 D33 1.97870 0.00001 0.00000 0.08418 0.08282 2.06152 D34 -0.34264 -0.00013 0.00000 -0.00511 -0.00522 -0.34786 D35 -0.49386 -0.00010 0.00000 -0.05824 -0.05886 -0.55272 D36 1.56984 0.00003 0.00000 -0.07300 -0.07395 1.49589 D37 -2.72970 0.00005 0.00000 -0.07095 -0.07147 -2.80117 D38 -2.49126 -0.00019 0.00000 0.00492 0.00513 -2.48613 D39 -0.42757 -0.00006 0.00000 -0.00984 -0.00996 -0.43753 D40 1.55608 -0.00004 0.00000 -0.00779 -0.00748 1.54860 D41 -0.96200 0.00007 0.00000 -0.06504 -0.06427 -1.02628 D42 0.52174 0.00012 0.00000 0.00398 0.00388 0.52561 D43 -0.19455 -0.00004 0.00000 -0.00266 -0.00268 -0.19723 D44 2.95029 -0.00017 0.00000 -0.00035 -0.00049 2.94979 D45 2.93603 0.00007 0.00000 -0.00433 -0.00424 2.93179 D46 -0.20233 -0.00005 0.00000 -0.00202 -0.00205 -0.20437 D47 -1.43002 0.00010 0.00000 -0.01175 -0.01168 -1.44170 D48 -1.58770 0.00025 0.00000 -0.02371 -0.02339 -1.61110 D49 -0.03185 0.00009 0.00000 -0.00046 -0.00045 -0.03230 D50 3.14129 0.00007 0.00000 -0.00083 -0.00064 3.14066 D51 1.72322 -0.00002 0.00000 -0.00997 -0.01004 1.71318 D52 1.56554 0.00013 0.00000 -0.02194 -0.02175 1.54379 D53 3.12139 -0.00003 0.00000 0.00131 0.00119 3.12259 D54 0.01135 -0.00005 0.00000 0.00095 0.00101 0.01236 D55 1.99606 -0.00035 0.00000 0.02359 0.02324 2.01931 D56 -0.02709 -0.00012 0.00000 0.00139 0.00133 -0.02576 D57 -3.12889 -0.00013 0.00000 0.00045 0.00030 -3.12859 D58 -1.14896 -0.00022 0.00000 0.02115 0.02093 -1.12803 D59 3.11108 0.00001 0.00000 -0.00106 -0.00098 3.11010 D60 0.00928 0.00000 0.00000 -0.00199 -0.00201 0.00727 D61 -1.14359 0.00014 0.00000 0.02008 0.02046 -1.12313 D62 1.00617 0.00020 0.00000 0.02069 0.02084 1.02702 D63 3.02010 0.00011 0.00000 0.02069 0.02101 3.04111 D64 0.42846 -0.00002 0.00000 0.00265 0.00264 0.43110 D65 2.57822 0.00003 0.00000 0.00325 0.00303 2.58125 D66 -1.69104 -0.00006 0.00000 0.00325 0.00320 -1.68784 D67 -2.75042 -0.00001 0.00000 0.00351 0.00358 -2.74684 D68 -0.60066 0.00004 0.00000 0.00411 0.00397 -0.59669 D69 1.41327 -0.00005 0.00000 0.00411 0.00413 1.41740 D70 -0.60028 0.00013 0.00000 -0.00515 -0.00499 -0.60526 D71 1.50956 0.00000 0.00000 -0.00695 -0.00676 1.50280 D72 -2.75569 0.00004 0.00000 -0.00671 -0.00655 -2.76224 D73 -2.76371 0.00022 0.00000 -0.00479 -0.00489 -2.76860 D74 -0.65387 0.00009 0.00000 -0.00658 -0.00666 -0.66053 D75 1.36407 0.00012 0.00000 -0.00635 -0.00645 1.35761 D76 1.50219 0.00007 0.00000 -0.00551 -0.00554 1.49666 D77 -2.67115 -0.00006 0.00000 -0.00731 -0.00731 -2.67846 D78 -0.65322 -0.00003 0.00000 -0.00707 -0.00710 -0.66032 D79 -0.59911 -0.00015 0.00000 0.00875 0.00877 -0.59034 D80 1.58952 -0.00046 0.00000 0.00870 0.00820 1.59772 D81 -2.63494 -0.00014 0.00000 0.00891 0.00869 -2.62626 D82 1.45051 -0.00003 0.00000 -0.00477 -0.00463 1.44588 D83 1.60983 -0.00021 0.00000 -0.02279 -0.02323 1.58660 D84 0.43243 -0.00012 0.00000 0.00410 0.00422 0.43665 D85 -2.73873 -0.00010 0.00000 0.00444 0.00439 -2.73434 D86 -0.67151 0.00007 0.00000 -0.00305 -0.00282 -0.67433 D87 -0.51219 -0.00012 0.00000 -0.02108 -0.02142 -0.53361 D88 -1.68959 -0.00002 0.00000 0.00582 0.00602 -1.68356 D89 1.42243 -0.00001 0.00000 0.00615 0.00620 1.42863 D90 -2.68574 0.00011 0.00000 -0.00361 -0.00341 -2.68915 D91 -2.52642 -0.00007 0.00000 -0.02163 -0.02201 -2.54843 D92 2.57937 0.00003 0.00000 0.00526 0.00543 2.58480 D93 -0.59179 0.00004 0.00000 0.00560 0.00561 -0.58619 D94 -1.69187 0.00023 0.00000 0.00345 0.00355 -1.68832 D95 0.46782 0.00020 0.00000 0.00119 0.00128 0.46910 D96 2.53311 0.00015 0.00000 0.00271 0.00281 2.53591 Item Value Threshold Converged? Maximum Force 0.002579 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.279351 0.001800 NO RMS Displacement 0.048419 0.001200 NO Predicted change in Energy=-7.486897D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.907906 -0.023315 -0.334796 2 6 0 1.690659 0.518728 -0.162953 3 6 0 1.752715 -0.770562 -0.546179 4 1 0 4.486174 -0.264047 0.566273 5 1 0 0.909141 1.220542 0.063659 6 1 0 1.053704 -1.544141 -0.782874 7 1 0 4.483908 0.270523 -1.221335 8 8 0 3.089520 -1.180259 -0.678905 9 8 0 2.978928 1.053740 -0.012237 10 6 0 -1.354795 0.680645 1.398152 11 6 0 -1.198845 -0.753062 1.138919 12 6 0 -1.948902 -1.363260 0.207603 13 6 0 -2.991216 -0.620079 -0.577234 14 6 0 -2.714718 0.890785 -0.671897 15 6 0 -2.076401 1.449507 0.567779 16 1 0 -0.872792 1.075443 2.289764 17 1 0 -0.460258 -1.284397 1.735058 18 1 0 -1.867245 -2.426707 -0.001620 19 1 0 -3.087482 -1.040108 -1.596904 20 1 0 -2.039889 1.091428 -1.532220 21 1 0 -2.212965 2.515552 0.730812 22 1 0 -3.657658 1.426336 -0.896434 23 1 0 -3.974473 -0.789263 -0.084743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289001 0.000000 3 C 2.290832 1.346470 0.000000 4 H 1.097392 2.993228 2.994312 0.000000 5 H 3.270862 1.074553 2.246778 3.905354 0.000000 6 H 3.264990 2.246207 1.069143 3.903933 2.894994 7 H 1.097301 2.997335 2.999851 1.865827 3.915700 8 O 1.458317 2.260438 1.404463 2.083400 3.327056 9 O 1.458456 1.403064 2.262027 2.083993 2.077883 10 C 5.585221 3.426084 3.942466 5.975064 2.682865 11 C 5.365005 3.414902 3.398760 5.734676 3.081380 12 C 6.032566 4.114073 3.823800 6.538128 3.855536 13 C 6.929126 4.836162 4.746419 7.572696 4.360208 14 C 6.693905 4.450257 4.768001 7.397266 3.712429 15 C 6.228626 3.948552 4.564181 6.782601 3.036450 16 H 5.563332 3.591244 4.282942 5.786465 2.855150 17 H 4.995546 3.388237 3.219522 5.184049 3.308103 18 H 6.264158 4.621720 4.017894 6.735395 4.584213 19 H 7.180685 5.226548 4.960260 7.914662 4.882724 20 H 6.168691 4.014955 4.338563 6.987881 3.355634 21 H 6.711663 4.474863 5.306210 7.254771 3.445241 22 H 7.723645 5.474143 5.849887 8.445053 4.671165 23 H 7.923453 5.814695 5.745777 8.501896 5.283088 6 7 8 9 10 6 H 0.000000 7 H 3.905324 0.000000 8 O 2.070693 2.084063 0.000000 9 O 3.324057 2.083342 2.333973 0.000000 10 C 3.937945 6.412516 5.246815 4.572696 0.000000 11 C 3.064812 6.237965 4.677292 4.695048 1.465277 12 C 3.166923 6.789120 5.119090 5.493061 2.438835 13 C 4.154221 7.555496 6.107331 6.226034 2.876092 14 C 4.488004 7.246159 6.162666 5.734047 2.485689 15 C 4.536932 6.901347 5.929304 5.103861 1.342156 16 H 4.473781 6.455226 5.440690 4.487251 1.087734 17 H 2.949496 5.966809 4.294064 4.510867 2.185198 18 H 3.149797 7.007132 5.155761 5.966491 3.446390 19 H 4.250425 7.693162 6.246416 6.610347 3.864395 20 H 4.132561 6.582588 5.674465 5.244072 3.037298 21 H 5.426184 7.327969 6.615336 5.444700 2.132764 22 H 5.570778 8.229615 7.236441 6.705587 3.335320 23 H 5.132230 8.599953 7.099712 7.193865 3.349973 11 12 13 14 15 11 C 0.000000 12 C 1.342489 0.000000 13 C 2.485047 1.501567 0.000000 14 C 2.877352 2.537856 1.538870 0.000000 15 C 2.438774 2.838599 2.535967 1.502137 0.000000 16 H 2.184991 3.382408 3.947429 3.492596 2.133971 17 H 1.087755 2.134339 3.491957 3.950625 3.383592 18 H 2.132763 1.086905 2.204211 3.489016 3.923392 19 H 3.336775 2.158017 1.106986 2.173232 3.450554 20 H 3.353280 3.010109 2.178596 1.111669 2.130623 21 H 3.446567 3.922838 3.485519 2.204363 1.087051 22 H 3.864997 3.452621 2.175741 1.107416 2.155187 23 H 3.033607 2.125530 1.112639 2.180434 3.006751 16 17 18 19 20 16 H 0.000000 17 H 2.459009 0.000000 18 H 4.301678 2.510087 0.000000 19 H 4.948393 4.250171 2.440608 0.000000 20 H 3.996241 4.337613 3.840550 2.375937 0.000000 21 H 2.510042 4.303499 5.008184 4.338865 2.679440 22 H 4.246230 4.949363 4.341914 2.626615 1.770188 23 H 4.328491 3.988301 2.669933 1.770962 3.061830 21 22 23 21 H 0.000000 22 H 2.433405 0.000000 23 H 3.832733 2.380776 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.777473 0.109705 -0.078359 2 6 0 1.534911 0.553730 -0.193609 3 6 0 1.673800 -0.785178 -0.225506 4 1 0 4.294549 0.139588 0.889117 5 1 0 0.712870 1.245649 -0.206324 6 1 0 1.024019 -1.631119 -0.297862 7 1 0 4.407480 0.198859 -0.972346 8 8 0 3.031160 -1.140335 -0.162642 9 8 0 2.787248 1.180142 -0.105025 10 6 0 -1.623748 0.939719 1.076013 11 6 0 -1.395287 -0.501704 1.206947 12 6 0 -2.049518 -1.370196 0.419560 13 6 0 -3.056514 -0.911166 -0.595307 14 6 0 -2.830193 0.538342 -1.059880 15 6 0 -2.308694 1.429707 0.030956 16 1 0 -1.225583 1.575280 1.863852 17 1 0 -0.684574 -0.821307 1.965862 18 1 0 -1.912674 -2.445581 0.498196 19 1 0 -3.059694 -1.582379 -1.475581 20 1 0 -2.100217 0.549722 -1.898219 21 1 0 -2.496854 2.492753 -0.096357 22 1 0 -3.772779 0.945587 -1.474672 23 1 0 -4.067189 -1.003252 -0.139216 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2626473 0.4819789 0.4468240 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.6206652270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000083 0.001164 0.000470 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.589988649795E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9984 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 -0.000071951 -0.000142567 -0.000097097 2 6 -0.001845343 -0.000861110 0.000298385 3 6 0.000223724 0.002054166 -0.000251840 4 1 0.000016923 0.000033746 -0.000008916 5 1 0.001858489 -0.001084925 -0.000557785 6 1 0.000235731 0.000335198 0.000525165 7 1 -0.000018536 -0.000046891 -0.000020018 8 8 0.000118155 -0.000018296 0.000023359 9 8 -0.000566276 -0.000251668 0.000006725 10 6 0.000042187 -0.000358268 0.000362261 11 6 -0.000099062 -0.000007000 0.000140351 12 6 0.000282854 -0.000074941 0.000088920 13 6 -0.000417893 -0.000671483 -0.000178009 14 6 0.000117480 0.000629128 0.000303754 15 6 0.000133508 0.000484256 -0.000520104 16 1 -0.000028047 0.000021739 0.000004309 17 1 0.000004682 -0.000018613 0.000001270 18 1 -0.000110431 -0.000023266 -0.000045971 19 1 0.000122360 -0.000395953 0.000008538 20 1 0.000133911 0.000384244 -0.000050088 21 1 -0.000017401 0.000038358 -0.000027819 22 1 -0.000038807 0.000012096 0.000070206 23 1 -0.000076257 -0.000037950 -0.000075596 ------------------------------------------------------------------- Cartesian Forces: Max 0.002054166 RMS 0.000493992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001697324 RMS 0.000235276 Search for a saddle point. Step number 91 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 79 80 81 82 83 84 86 89 90 91 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00036 0.00001 0.00031 0.00197 0.00336 Eigenvalues --- 0.00557 0.00631 0.00857 0.00890 0.01049 Eigenvalues --- 0.01436 0.01466 0.01605 0.01655 0.01768 Eigenvalues --- 0.02158 0.02259 0.02422 0.02614 0.02895 Eigenvalues --- 0.03037 0.03274 0.03679 0.03978 0.04558 Eigenvalues --- 0.04675 0.05459 0.05602 0.05672 0.05780 Eigenvalues --- 0.06381 0.07263 0.08507 0.08569 0.08886 Eigenvalues --- 0.09960 0.10188 0.11222 0.13535 0.17879 Eigenvalues --- 0.20513 0.21420 0.22634 0.22966 0.23530 Eigenvalues --- 0.23932 0.25092 0.25382 0.26208 0.26468 Eigenvalues --- 0.26631 0.27597 0.28469 0.29203 0.29984 Eigenvalues --- 0.31531 0.32302 0.32757 0.39142 0.42105 Eigenvalues --- 0.57878 0.58995 0.67501 Eigenvectors required to have negative eigenvalues: R12 D37 D35 D36 D41 1 -0.52442 -0.25731 -0.22041 -0.21716 -0.18318 D19 D22 R11 D13 D24 1 -0.17447 -0.17434 -0.16065 -0.15998 0.15970 RFO step: Lambda0=3.059707162D-05 Lambda=-1.42235288D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.03827110 RMS(Int)= 0.00229583 Iteration 2 RMS(Cart)= 0.00248208 RMS(Int)= 0.00034125 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00034124 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07377 -0.00001 0.00000 0.00000 0.00000 2.07377 R2 2.07360 -0.00001 0.00000 -0.00002 -0.00002 2.07358 R3 2.75582 -0.00042 0.00000 -0.00008 -0.00007 2.75575 R4 2.75608 -0.00008 0.00000 0.00000 0.00001 2.75609 R5 2.54446 -0.00170 0.00000 -0.00160 -0.00141 2.54305 R6 2.03061 -0.00152 0.00000 -0.00386 -0.00299 2.02762 R7 2.65141 -0.00043 0.00000 0.00031 0.00030 2.65171 R8 7.46168 -0.00062 0.00000 -0.08538 -0.08646 7.37522 R9 2.02039 -0.00032 0.00000 -0.00054 -0.00016 2.02023 R10 2.65405 0.00005 0.00000 -0.00013 -0.00013 2.65392 R11 5.73806 0.00064 0.00000 -0.05475 -0.05438 5.68368 R12 6.34123 -0.00007 0.00000 -0.04880 -0.04854 6.29269 R13 5.98462 0.00000 0.00000 -0.07263 -0.07179 5.91283 R14 8.03214 -0.00002 0.00000 -0.23023 -0.23067 7.80147 R15 2.76897 -0.00009 0.00000 0.00022 0.00023 2.76920 R16 2.53631 0.00037 0.00000 0.00023 0.00027 2.53658 R17 2.05552 0.00000 0.00000 -0.00010 -0.00010 2.05542 R18 2.53694 0.00000 0.00000 0.00000 -0.00010 2.53684 R19 2.05556 0.00001 0.00000 -0.00004 -0.00004 2.05552 R20 2.83755 0.00019 0.00000 0.00019 0.00056 2.83811 R21 2.05395 0.00002 0.00000 -0.00009 -0.00009 2.05386 R22 2.90804 0.00106 0.00000 0.00140 0.00115 2.90919 R23 2.09190 0.00009 0.00000 0.00039 0.00003 2.09193 R24 2.10258 0.00004 0.00000 0.00003 0.00003 2.10261 R25 2.83863 -0.00005 0.00000 0.00000 -0.00008 2.83854 R26 2.10075 0.00018 0.00000 0.00017 0.00037 2.10112 R27 2.09271 0.00002 0.00000 -0.00021 -0.00021 2.09250 R28 2.05423 0.00004 0.00000 -0.00001 -0.00001 2.05422 A1 2.03255 -0.00001 0.00000 -0.00002 -0.00002 2.03253 A2 1.89171 0.00009 0.00000 0.00031 0.00026 1.89197 A3 1.89236 0.00004 0.00000 -0.00004 -0.00001 1.89235 A4 1.89271 0.00003 0.00000 -0.00026 -0.00022 1.89249 A5 1.89156 0.00012 0.00000 0.00018 0.00014 1.89169 A6 1.85522 -0.00031 0.00000 -0.00019 -0.00016 1.85506 A7 2.37305 0.00035 0.00000 0.00155 0.00126 2.37432 A8 1.93198 -0.00006 0.00000 -0.00027 -0.00029 1.93168 A9 1.89902 0.00032 0.00000 -0.02446 -0.02517 1.87385 A10 1.97805 -0.00029 0.00000 -0.00127 -0.00097 1.97708 A11 2.44372 -0.00025 0.00000 0.02919 0.02930 2.47302 A12 2.38285 -0.00004 0.00000 -0.00133 -0.00127 2.38158 A13 1.92846 0.00043 0.00000 0.00074 0.00071 1.92917 A14 1.97177 -0.00038 0.00000 0.00061 0.00059 1.97236 A15 2.11034 0.00008 0.00000 -0.07410 -0.07413 2.03621 A16 0.67255 -0.00002 0.00000 0.00586 0.00586 0.67841 A17 2.10519 0.00012 0.00000 0.02111 0.02023 2.12542 A18 2.20632 0.00013 0.00000 0.04680 0.04713 2.25345 A19 0.51433 0.00003 0.00000 0.02447 0.02448 0.53882 A20 1.85503 -0.00023 0.00000 -0.00033 -0.00031 1.85472 A21 1.85406 0.00017 0.00000 0.00005 0.00006 1.85412 A22 2.10398 0.00004 0.00000 -0.00012 -0.00020 2.10378 A23 2.04091 0.00001 0.00000 0.00015 0.00020 2.04111 A24 2.13822 -0.00005 0.00000 -0.00003 0.00001 2.13823 A25 2.10366 0.00014 0.00000 -0.00005 -0.00012 2.10355 A26 2.04121 -0.00006 0.00000 0.00007 0.00010 2.04131 A27 2.13830 -0.00009 0.00000 -0.00001 0.00002 2.13832 A28 1.27992 -0.00008 0.00000 0.03025 0.03034 1.31026 A29 2.12108 -0.00011 0.00000 -0.06596 -0.06593 2.05516 A30 1.38237 0.00019 0.00000 0.02771 0.02812 1.41049 A31 2.12405 0.00011 0.00000 -0.00104 -0.00079 2.12326 A32 2.13682 -0.00001 0.00000 0.00178 0.00102 2.13785 A33 2.02172 -0.00010 0.00000 -0.00075 -0.00025 2.02147 A34 1.97508 -0.00029 0.00000 -0.00120 -0.00162 1.97346 A35 1.93266 -0.00004 0.00000 0.00008 0.00032 1.93298 A36 1.88265 0.00004 0.00000 0.00021 0.00023 1.88287 A37 1.90868 0.00022 0.00000 0.00173 0.00170 1.91038 A38 1.91272 0.00014 0.00000 -0.00060 -0.00026 1.91246 A39 1.84749 -0.00007 0.00000 -0.00020 -0.00031 1.84717 A40 1.97226 0.00007 0.00000 -0.00147 -0.00117 1.97109 A41 1.91121 -0.00003 0.00000 0.00071 0.00038 1.91160 A42 1.91164 0.00006 0.00000 0.00015 0.00027 1.91191 A43 1.88977 -0.00008 0.00000 -0.00014 -0.00025 1.88952 A44 1.92760 -0.00003 0.00000 0.00069 0.00052 1.92812 A45 1.84698 0.00001 0.00000 0.00018 0.00035 1.84732 A46 1.00809 0.00008 0.00000 0.02884 0.02892 1.03701 A47 1.73655 -0.00007 0.00000 -0.01299 -0.01329 1.72326 A48 1.95927 0.00000 0.00000 -0.01351 -0.01353 1.94574 A49 1.08251 0.00001 0.00000 0.01757 0.01714 1.09965 A50 1.82632 -0.00013 0.00000 0.00563 0.00542 1.83174 A51 1.79504 0.00013 0.00000 -0.02138 -0.02086 1.77418 A52 2.12466 -0.00005 0.00000 -0.00072 -0.00073 2.12393 A53 2.13713 0.00002 0.00000 0.00010 0.00039 2.13752 A54 2.02100 0.00003 0.00000 0.00067 0.00037 2.02138 A55 1.35293 -0.00002 0.00000 0.01517 0.01443 1.36736 A56 1.74404 0.00013 0.00000 0.00472 0.00442 1.74846 D1 2.02483 -0.00003 0.00000 -0.00009 -0.00015 2.02468 D2 -2.03682 0.00005 0.00000 -0.00009 -0.00015 -2.03697 D3 -0.00621 0.00003 0.00000 -0.00010 -0.00018 -0.00640 D4 -2.02547 0.00000 0.00000 0.00004 -0.00003 -2.02550 D5 2.03652 -0.00010 0.00000 -0.00003 -0.00009 2.03643 D6 0.00514 -0.00003 0.00000 0.00028 0.00018 0.00532 D7 0.03192 -0.00012 0.00000 -0.00171 -0.00170 0.03021 D8 -3.12646 0.00000 0.00000 -0.00028 0.00002 -3.12643 D9 -3.12672 -0.00012 0.00000 -0.00111 -0.00173 -3.12845 D10 -0.00191 0.00000 0.00000 0.00032 0.00000 -0.00191 D11 0.12552 -0.00012 0.00000 -0.03253 -0.03227 0.09324 D12 -3.03286 0.00001 0.00000 -0.03110 -0.03054 -3.06340 D13 -0.57317 -0.00006 0.00000 -0.00012 0.00041 -0.57276 D14 2.58579 -0.00005 0.00000 -0.00074 0.00043 2.58622 D15 -0.00214 0.00002 0.00000 -0.00038 -0.00012 -0.00226 D16 3.12655 0.00002 0.00000 0.00011 -0.00011 3.12643 D17 2.97606 0.00008 0.00000 0.03913 0.03975 3.01582 D18 1.28562 -0.00004 0.00000 0.05141 0.05086 1.33648 D19 -0.83788 -0.00001 0.00000 0.04954 0.04896 -0.78892 D20 -2.98529 0.00001 0.00000 0.06280 0.06229 -2.92300 D21 -1.69453 -0.00008 0.00000 0.01104 0.01048 -1.68405 D22 2.46516 -0.00005 0.00000 0.00917 0.00858 2.47374 D23 0.31775 -0.00003 0.00000 0.02243 0.02190 0.33965 D24 -0.34592 0.00006 0.00000 -0.02394 -0.02402 -0.36995 D25 0.26247 0.00016 0.00000 0.01468 0.01506 0.27754 D26 2.81275 -0.00007 0.00000 -0.02540 -0.02578 2.78696 D27 -2.86204 0.00003 0.00000 0.01322 0.01331 -2.84874 D28 0.00513 -0.00002 0.00000 -0.00013 0.00012 0.00525 D29 3.13418 0.00007 0.00000 0.00092 0.00139 3.13557 D30 2.32756 0.00010 0.00000 -0.01587 -0.01543 2.31213 D31 0.25975 0.00009 0.00000 -0.01261 -0.01251 0.24724 D32 -1.85894 0.00006 0.00000 -0.00624 -0.00598 -1.86492 D33 2.06152 -0.00004 0.00000 0.05427 0.05420 2.11572 D34 -0.34786 -0.00011 0.00000 0.01747 0.01733 -0.33053 D35 -0.55272 -0.00007 0.00000 0.04722 0.04826 -0.50446 D36 1.49589 0.00002 0.00000 0.06350 0.06363 1.55952 D37 -2.80117 0.00000 0.00000 0.07477 0.07460 -2.72657 D38 -2.48613 -0.00013 0.00000 -0.01177 -0.01159 -2.49772 D39 -0.43753 -0.00004 0.00000 0.00451 0.00379 -0.43374 D40 1.54860 -0.00006 0.00000 0.01578 0.01475 1.56335 D41 -1.02628 0.00005 0.00000 0.03458 0.03405 -0.99223 D42 0.52561 0.00011 0.00000 0.01586 0.01564 0.54125 D43 -0.19723 -0.00002 0.00000 -0.00490 -0.00470 -0.20193 D44 2.94979 -0.00013 0.00000 -0.00572 -0.00573 2.94406 D45 2.93179 0.00006 0.00000 -0.00472 -0.00431 2.92748 D46 -0.20437 -0.00004 0.00000 -0.00554 -0.00534 -0.20972 D47 -1.44170 0.00008 0.00000 -0.00156 -0.00116 -1.44286 D48 -1.61110 0.00021 0.00000 -0.01646 -0.01576 -1.62685 D49 -0.03230 0.00008 0.00000 0.00197 0.00200 -0.03030 D50 3.14066 0.00005 0.00000 0.00005 0.00038 3.14104 D51 1.71318 -0.00001 0.00000 -0.00175 -0.00157 1.71161 D52 1.54379 0.00012 0.00000 -0.01665 -0.01617 1.52762 D53 3.12259 -0.00001 0.00000 0.00178 0.00159 3.12417 D54 0.01236 -0.00004 0.00000 -0.00015 -0.00003 0.01233 D55 2.01931 -0.00028 0.00000 -0.06066 -0.06064 1.95867 D56 -0.02576 -0.00011 0.00000 0.00050 0.00018 -0.02558 D57 -3.12859 -0.00009 0.00000 0.00077 0.00057 -3.12802 D58 -1.12803 -0.00017 0.00000 -0.05980 -0.05954 -1.18757 D59 3.11010 0.00000 0.00000 0.00137 0.00127 3.11137 D60 0.00727 0.00002 0.00000 0.00164 0.00166 0.00893 D61 -1.12313 0.00009 0.00000 0.00657 0.00699 -1.11614 D62 1.02702 0.00015 0.00000 0.00802 0.00827 1.03529 D63 3.04111 0.00007 0.00000 0.00795 0.00820 3.04931 D64 0.43110 -0.00001 0.00000 0.00584 0.00598 0.43709 D65 2.58125 0.00004 0.00000 0.00729 0.00727 2.58852 D66 -1.68784 -0.00004 0.00000 0.00722 0.00719 -1.68065 D67 -2.74684 -0.00003 0.00000 0.00564 0.00565 -2.74119 D68 -0.59669 0.00003 0.00000 0.00710 0.00693 -0.58976 D69 1.41740 -0.00005 0.00000 0.00702 0.00686 1.42426 D70 -0.60526 0.00010 0.00000 -0.00805 -0.00803 -0.61329 D71 1.50280 0.00002 0.00000 -0.00871 -0.00886 1.49394 D72 -2.76224 0.00004 0.00000 -0.00801 -0.00808 -2.77032 D73 -2.76860 0.00018 0.00000 -0.00861 -0.00857 -2.77716 D74 -0.66053 0.00010 0.00000 -0.00926 -0.00940 -0.66993 D75 1.35761 0.00013 0.00000 -0.00857 -0.00861 1.34900 D76 1.49666 0.00006 0.00000 -0.00901 -0.00900 1.48766 D77 -2.67846 -0.00002 0.00000 -0.00966 -0.00983 -2.68830 D78 -0.66032 0.00001 0.00000 -0.00897 -0.00905 -0.66937 D79 -0.59034 -0.00011 0.00000 -0.03919 -0.03946 -0.62980 D80 1.59772 -0.00034 0.00000 -0.03943 -0.04009 1.55763 D81 -2.62626 -0.00010 0.00000 -0.03936 -0.03971 -2.66597 D82 1.44588 -0.00004 0.00000 0.03072 0.03060 1.47648 D83 1.58660 -0.00017 0.00000 0.02815 0.02752 1.61413 D84 0.43665 -0.00011 0.00000 0.00434 0.00436 0.44100 D85 -2.73434 -0.00008 0.00000 0.00613 0.00588 -2.72847 D86 -0.67433 0.00001 0.00000 0.03087 0.03105 -0.64328 D87 -0.53361 -0.00012 0.00000 0.02830 0.02798 -0.50563 D88 -1.68356 -0.00006 0.00000 0.00450 0.00481 -1.67876 D89 1.42863 -0.00003 0.00000 0.00629 0.00633 1.43496 D90 -2.68915 0.00006 0.00000 0.03036 0.03050 -2.65865 D91 -2.54843 -0.00006 0.00000 0.02780 0.02742 -2.52101 D92 2.58480 0.00000 0.00000 0.00399 0.00425 2.58906 D93 -0.58619 0.00002 0.00000 0.00578 0.00577 -0.58041 D94 -1.68832 0.00018 0.00000 -0.02409 -0.02386 -1.71219 D95 0.46910 0.00019 0.00000 -0.02555 -0.02523 0.44387 D96 2.53591 0.00012 0.00000 -0.02472 -0.02457 2.51135 Item Value Threshold Converged? Maximum Force 0.001697 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.155660 0.001800 NO RMS Displacement 0.040030 0.001200 NO Predicted change in Energy=-5.103085D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.882795 -0.028553 -0.363296 2 6 0 1.678666 0.544249 -0.130777 3 6 0 1.711345 -0.727538 -0.569482 4 1 0 4.471193 -0.317745 0.516719 5 1 0 0.915719 1.248895 0.138761 6 1 0 0.993871 -1.477566 -0.825567 7 1 0 4.449542 0.292777 -1.246240 8 8 0 3.037866 -1.154968 -0.742581 9 8 0 2.978900 1.049722 0.020628 10 6 0 -1.367582 0.676786 1.420193 11 6 0 -1.216878 -0.761138 1.181336 12 6 0 -1.947211 -1.375737 0.237400 13 6 0 -2.961883 -0.631856 -0.582769 14 6 0 -2.662425 0.874267 -0.691905 15 6 0 -2.056095 1.442687 0.559312 16 1 0 -0.909619 1.077333 2.321794 17 1 0 -0.498104 -1.291453 1.802058 18 1 0 -1.870228 -2.442086 0.041879 19 1 0 -3.040754 -1.066622 -1.597761 20 1 0 -1.957517 1.053029 -1.532974 21 1 0 -2.187869 2.511722 0.705827 22 1 0 -3.590412 1.418398 -0.954363 23 1 0 -3.958300 -0.780576 -0.110505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289182 0.000000 3 C 2.290478 1.345724 0.000000 4 H 1.097392 2.993408 2.994082 0.000000 5 H 3.269170 1.072970 2.245199 3.903666 0.000000 6 H 3.264845 2.244864 1.069060 3.903675 2.893031 7 H 1.097290 2.997541 2.999461 1.865806 3.914115 8 O 1.458277 2.260325 1.404392 2.083556 3.325482 9 O 1.458458 1.403223 2.261322 2.083989 2.076136 10 C 5.589704 3.420921 3.925650 5.991381 2.680082 11 C 5.378590 3.436546 3.411888 5.743906 3.110492 12 C 6.013710 4.119331 3.802138 6.511012 3.885202 13 C 6.874719 4.808556 4.674226 7.520515 4.369625 14 C 6.615359 4.389629 4.659466 7.332814 3.692352 15 C 6.187582 3.902800 4.491954 6.760653 3.007673 16 H 5.603563 3.605343 4.299592 5.844456 2.850776 17 H 5.047370 3.441508 3.289965 5.224377 3.349451 18 H 6.251926 4.641406 4.017599 6.704619 4.625389 19 H 7.108939 5.198064 4.873887 7.839718 4.902122 20 H 6.053694 3.930246 4.190379 6.885388 3.329947 21 H 6.667007 4.418251 5.227149 7.237731 3.398316 22 H 7.634910 5.404222 5.732521 8.376619 4.639921 23 H 7.881130 5.790592 5.688439 8.465457 5.285541 6 7 8 9 10 6 H 0.000000 7 H 3.905475 0.000000 8 O 2.070959 2.083858 0.000000 9 O 3.323187 2.083437 2.333800 0.000000 10 C 3.906550 6.410636 5.238405 4.581459 0.000000 11 C 3.070561 6.253972 4.686086 4.714977 1.465397 12 C 3.128935 6.775218 5.085282 5.495126 2.438815 13 C 4.052427 7.498290 6.024630 6.203603 2.875099 14 C 4.349424 7.157198 6.050923 5.688851 2.485272 15 C 4.443879 6.848768 5.864399 5.078954 1.342301 16 H 4.478467 6.485908 5.473225 4.518484 1.087682 17 H 3.027382 6.023379 4.358543 4.554574 2.185356 18 H 3.144174 7.005584 5.134339 5.975552 3.446704 19 H 4.128360 7.620765 6.139117 6.582881 3.866138 20 H 3.951585 6.458374 5.518498 5.175123 3.034927 21 H 5.327575 7.265639 6.546052 5.413173 2.133115 22 H 5.423915 8.123612 7.113447 6.651495 3.336088 23 H 5.051842 8.551829 7.034630 7.175787 3.343465 11 12 13 14 15 11 C 0.000000 12 C 1.342436 0.000000 13 C 2.484718 1.501863 0.000000 14 C 2.876315 2.537254 1.539478 0.000000 15 C 2.438861 2.838837 2.535454 1.502092 0.000000 16 H 2.185184 3.382137 3.945834 3.492270 2.134066 17 H 1.087735 2.134285 3.491801 3.948985 3.383383 18 H 2.133264 1.086855 2.204274 3.487723 3.923486 19 H 3.338147 2.158519 1.107001 2.175031 3.452412 20 H 3.347720 3.005534 2.179559 1.111867 2.130543 21 H 3.446816 3.922968 3.484488 2.204567 1.087045 22 H 3.865909 3.453636 2.176390 1.107304 2.155442 23 H 3.030615 2.125966 1.112653 2.180785 3.001655 16 17 18 19 20 16 H 0.000000 17 H 2.459801 0.000000 18 H 4.301988 2.510959 0.000000 19 H 4.949868 4.251399 2.439354 0.000000 20 H 3.994737 4.330003 3.834528 2.381285 0.000000 21 H 2.510526 4.303623 5.008187 4.340331 2.681992 22 H 4.246903 4.950104 4.342219 2.625150 1.770489 23 H 4.319996 3.986459 2.672803 1.770775 3.064092 21 22 23 21 H 0.000000 22 H 2.432841 0.000000 23 H 3.826231 2.383888 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.760696 0.074488 -0.078673 2 6 0 1.528389 0.573179 -0.170668 3 6 0 1.635809 -0.766890 -0.231077 4 1 0 4.283955 0.072238 0.885933 5 1 0 0.724707 1.284033 -0.163789 6 1 0 0.965003 -1.595005 -0.315540 7 1 0 4.387437 0.167195 -0.974579 8 8 0 2.984535 -1.155555 -0.184223 9 8 0 2.795791 1.168131 -0.077082 10 6 0 -1.636854 0.971599 1.064322 11 6 0 -1.423055 -0.466164 1.250104 12 6 0 -2.054723 -1.356050 0.468290 13 6 0 -3.021486 -0.923329 -0.596471 14 6 0 -2.760545 0.506777 -1.103127 15 6 0 -2.276055 1.431204 -0.022856 16 1 0 -1.266488 1.630149 1.846751 17 1 0 -0.741355 -0.764890 2.043335 18 1 0 -1.929318 -2.429206 0.586038 19 1 0 -3.003902 -1.626353 -1.451398 20 1 0 -1.995204 0.481584 -1.909270 21 1 0 -2.452128 2.490461 -0.192088 22 1 0 -3.680310 0.907293 -1.571893 23 1 0 -4.048065 -0.986985 -0.172110 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2337648 0.4880386 0.4534849 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 343.0813676218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.008853 0.002354 0.002056 Ang= 1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590471620471E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9984 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 -0.000057300 -0.000078721 -0.000098573 2 6 -0.001278238 -0.000420839 0.000432751 3 6 0.000094406 0.001178675 -0.000407505 4 1 0.000007574 0.000025247 -0.000011843 5 1 0.001216694 -0.000622758 -0.000467373 6 1 0.000186084 0.000157181 0.000484381 7 1 -0.000010258 -0.000026369 -0.000016947 8 8 0.000113414 -0.000035176 0.000022420 9 8 -0.000348023 -0.000171159 0.000006319 10 6 0.000002296 -0.000267665 0.000245093 11 6 -0.000030937 0.000026325 0.000175306 12 6 0.000074314 -0.000022373 -0.000063482 13 6 -0.000275188 -0.000407972 -0.000121971 14 6 0.000132195 0.000274772 0.000146711 15 6 0.000115817 0.000368957 -0.000328061 16 1 -0.000006565 0.000009764 0.000003425 17 1 -0.000006793 -0.000024538 0.000011536 18 1 -0.000043091 -0.000021665 -0.000001092 19 1 0.000171989 -0.000233380 0.000058848 20 1 0.000027893 0.000315226 -0.000013119 21 1 0.000013764 0.000015219 -0.000033384 22 1 -0.000048795 -0.000011860 0.000063898 23 1 -0.000051250 -0.000026890 -0.000087338 ------------------------------------------------------------------- Cartesian Forces: Max 0.001278238 RMS 0.000321733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000969193 RMS 0.000143484 Search for a saddle point. Step number 92 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00008 0.00026 0.00187 0.00333 Eigenvalues --- 0.00555 0.00630 0.00859 0.00890 0.01048 Eigenvalues --- 0.01441 0.01476 0.01594 0.01660 0.01767 Eigenvalues --- 0.02155 0.02257 0.02414 0.02612 0.02900 Eigenvalues --- 0.03053 0.03285 0.03689 0.03990 0.04576 Eigenvalues --- 0.04672 0.05502 0.05619 0.05672 0.05795 Eigenvalues --- 0.06465 0.07263 0.08514 0.08619 0.08887 Eigenvalues --- 0.09968 0.10193 0.11225 0.13411 0.17922 Eigenvalues --- 0.20530 0.21442 0.22684 0.22919 0.23553 Eigenvalues --- 0.23931 0.25091 0.25378 0.26215 0.26473 Eigenvalues --- 0.26629 0.27604 0.28461 0.29233 0.30052 Eigenvalues --- 0.31631 0.32304 0.32741 0.39183 0.42104 Eigenvalues --- 0.57960 0.59026 0.67571 Eigenvectors required to have negative eigenvalues: R12 R14 R11 R8 R13 1 -0.58307 -0.42782 -0.29443 -0.25901 -0.17619 D33 D27 D13 D25 D22 1 0.13451 0.11974 -0.11845 0.11453 -0.11371 RFO step: Lambda0=9.202450578D-05 Lambda=-5.19800686D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.02846328 RMS(Int)= 0.00159081 Iteration 2 RMS(Cart)= 0.00137371 RMS(Int)= 0.00010131 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00010130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07377 -0.00001 0.00000 -0.00001 -0.00001 2.07376 R2 2.07358 0.00000 0.00000 0.00006 0.00006 2.07364 R3 2.75575 -0.00026 0.00000 -0.00066 -0.00065 2.75509 R4 2.75609 -0.00004 0.00000 -0.00024 -0.00023 2.75586 R5 2.54305 -0.00089 0.00000 -0.00104 -0.00108 2.54197 R6 2.02762 -0.00097 0.00000 -0.00309 -0.00315 2.02447 R7 2.65171 -0.00028 0.00000 0.00064 0.00064 2.65235 R8 7.37522 -0.00043 0.00000 0.08028 0.08032 7.45554 R9 2.02023 -0.00026 0.00000 -0.00071 -0.00073 2.01950 R10 2.65392 0.00006 0.00000 -0.00005 -0.00005 2.65386 R11 5.68368 0.00042 0.00000 0.10122 0.10141 5.78509 R12 6.29269 -0.00006 0.00000 0.22461 0.22447 6.51715 R13 5.91283 0.00003 0.00000 0.04966 0.04973 5.96257 R14 7.80147 -0.00006 0.00000 0.11316 0.11308 7.91455 R15 2.76920 -0.00007 0.00000 -0.00050 -0.00050 2.76870 R16 2.53658 0.00027 0.00000 0.00004 0.00000 2.53659 R17 2.05542 0.00000 0.00000 0.00005 0.00005 2.05547 R18 2.53684 0.00008 0.00000 -0.00014 -0.00011 2.53673 R19 2.05552 0.00001 0.00000 0.00012 0.00012 2.05564 R20 2.83811 0.00010 0.00000 0.00013 0.00023 2.83834 R21 2.05386 0.00002 0.00000 0.00026 0.00026 2.05412 R22 2.90919 0.00063 0.00000 0.00153 0.00155 2.91074 R23 2.09193 0.00000 0.00000 0.00049 0.00052 2.09245 R24 2.10261 0.00001 0.00000 -0.00010 -0.00010 2.10251 R25 2.83854 0.00001 0.00000 -0.00041 -0.00044 2.83810 R26 2.10112 0.00008 0.00000 0.00032 0.00017 2.10129 R27 2.09250 0.00002 0.00000 0.00032 0.00032 2.09282 R28 2.05422 0.00001 0.00000 0.00015 0.00015 2.05437 A1 2.03253 0.00000 0.00000 -0.00003 -0.00003 2.03250 A2 1.89197 0.00005 0.00000 0.00030 0.00030 1.89227 A3 1.89235 0.00001 0.00000 0.00006 0.00005 1.89240 A4 1.89249 0.00002 0.00000 -0.00002 -0.00002 1.89247 A5 1.89169 0.00007 0.00000 0.00014 0.00014 1.89184 A6 1.85506 -0.00016 0.00000 -0.00050 -0.00050 1.85456 A7 2.37432 0.00026 0.00000 0.00363 0.00356 2.37787 A8 1.93168 -0.00007 0.00000 -0.00195 -0.00193 1.92975 A9 1.87385 0.00019 0.00000 -0.01157 -0.01157 1.86228 A10 1.97708 -0.00019 0.00000 -0.00164 -0.00159 1.97549 A11 2.47302 -0.00011 0.00000 0.01317 0.01314 2.48616 A12 2.38158 -0.00002 0.00000 -0.00091 -0.00099 2.38059 A13 1.92917 0.00026 0.00000 0.00166 0.00167 1.93084 A14 1.97236 -0.00023 0.00000 -0.00072 -0.00065 1.97171 A15 2.03621 0.00001 0.00000 0.00423 0.00393 2.04014 A16 0.67841 -0.00001 0.00000 -0.02238 -0.02210 0.65631 A17 2.12542 0.00008 0.00000 0.01026 0.01029 2.13571 A18 2.25345 0.00007 0.00000 0.01521 0.01509 2.26855 A19 0.53882 0.00001 0.00000 -0.01175 -0.01167 0.52714 A20 1.85472 -0.00015 0.00000 -0.00043 -0.00045 1.85428 A21 1.85412 0.00012 0.00000 0.00124 0.00122 1.85534 A22 2.10378 0.00002 0.00000 0.00050 0.00034 2.10412 A23 2.04111 0.00000 0.00000 -0.00009 -0.00001 2.04110 A24 2.13823 -0.00002 0.00000 -0.00042 -0.00034 2.13789 A25 2.10355 0.00008 0.00000 0.00056 0.00044 2.10399 A26 2.04131 -0.00002 0.00000 -0.00016 -0.00010 2.04121 A27 2.13832 -0.00006 0.00000 -0.00041 -0.00035 2.13797 A28 1.31026 -0.00003 0.00000 -0.02677 -0.02672 1.28354 A29 2.05516 -0.00007 0.00000 0.02241 0.02240 2.07755 A30 1.41049 0.00010 0.00000 0.00765 0.00764 1.41812 A31 2.12326 0.00007 0.00000 0.00166 0.00183 2.12509 A32 2.13785 -0.00004 0.00000 -0.00024 -0.00027 2.13758 A33 2.02147 -0.00004 0.00000 -0.00142 -0.00157 2.01990 A34 1.97346 -0.00016 0.00000 0.00178 0.00167 1.97513 A35 1.93298 -0.00004 0.00000 -0.00190 -0.00183 1.93115 A36 1.88287 0.00003 0.00000 0.00010 0.00013 1.88301 A37 1.91038 0.00015 0.00000 0.00079 0.00080 1.91118 A38 1.91246 0.00008 0.00000 -0.00048 -0.00044 1.91202 A39 1.84717 -0.00004 0.00000 -0.00045 -0.00049 1.84669 A40 1.97109 0.00005 0.00000 0.00261 0.00241 1.97350 A41 1.91160 -0.00001 0.00000 0.00087 0.00104 1.91263 A42 1.91191 0.00002 0.00000 -0.00137 -0.00134 1.91058 A43 1.88952 -0.00005 0.00000 -0.00052 -0.00059 1.88893 A44 1.92812 -0.00002 0.00000 -0.00128 -0.00112 1.92700 A45 1.84732 0.00000 0.00000 -0.00047 -0.00056 1.84676 A46 1.03701 0.00007 0.00000 -0.02926 -0.02918 1.00783 A47 1.72326 -0.00006 0.00000 0.03352 0.03342 1.75668 A48 1.94574 0.00000 0.00000 -0.00670 -0.00675 1.93899 A49 1.09965 0.00004 0.00000 -0.02838 -0.02827 1.07138 A50 1.83174 -0.00010 0.00000 0.03614 0.03599 1.86773 A51 1.77418 0.00007 0.00000 -0.00827 -0.00825 1.76594 A52 2.12393 -0.00004 0.00000 0.00141 0.00172 2.12565 A53 2.13752 0.00002 0.00000 -0.00135 -0.00161 2.13591 A54 2.02138 0.00002 0.00000 -0.00008 -0.00012 2.02125 A55 1.36736 0.00001 0.00000 -0.00891 -0.00897 1.35839 A56 1.74846 0.00010 0.00000 -0.02205 -0.02219 1.72627 D1 2.02468 -0.00001 0.00000 0.00163 0.00163 2.02631 D2 -2.03697 0.00003 0.00000 0.00178 0.00178 -2.03519 D3 -0.00640 0.00004 0.00000 0.00167 0.00168 -0.00472 D4 -2.02550 -0.00001 0.00000 -0.00116 -0.00115 -2.02666 D5 2.03643 -0.00006 0.00000 -0.00125 -0.00124 2.03518 D6 0.00532 -0.00003 0.00000 -0.00104 -0.00103 0.00429 D7 0.03021 -0.00010 0.00000 -0.00486 -0.00497 0.02525 D8 -3.12643 -0.00001 0.00000 -0.00168 -0.00179 -3.12823 D9 -3.12845 -0.00008 0.00000 -0.00206 -0.00203 -3.13048 D10 -0.00191 0.00001 0.00000 0.00112 0.00114 -0.00077 D11 0.09324 -0.00010 0.00000 0.00013 0.00014 0.09339 D12 -3.06340 0.00000 0.00000 0.00330 0.00332 -3.06009 D13 -0.57276 -0.00001 0.00000 0.02817 0.02813 -0.54463 D14 2.58622 -0.00003 0.00000 0.02532 0.02514 2.61136 D15 -0.00226 0.00001 0.00000 -0.00001 -0.00002 -0.00228 D16 3.12643 0.00003 0.00000 0.00216 0.00224 3.12867 D17 3.01582 0.00006 0.00000 -0.00591 -0.00602 3.00980 D18 1.33648 -0.00003 0.00000 0.00581 0.00556 1.34204 D19 -0.78892 0.00000 0.00000 0.01884 0.01892 -0.77000 D20 -2.92300 0.00001 0.00000 0.00296 0.00298 -2.92003 D21 -1.68405 -0.00006 0.00000 0.01124 0.01108 -1.67297 D22 2.47374 -0.00004 0.00000 0.02427 0.02444 2.49818 D23 0.33965 -0.00003 0.00000 0.00839 0.00850 0.34815 D24 -0.36995 0.00008 0.00000 -0.00746 -0.00748 -0.37742 D25 0.27754 0.00013 0.00000 -0.01792 -0.01793 0.25960 D26 2.78696 -0.00002 0.00000 -0.01071 -0.01071 2.77625 D27 -2.84874 0.00004 0.00000 -0.02117 -0.02117 -2.86991 D28 0.00525 -0.00003 0.00000 -0.00174 -0.00176 0.00349 D29 3.13557 0.00004 0.00000 0.00063 0.00061 3.13618 D30 2.31213 0.00006 0.00000 -0.00487 -0.00510 2.30703 D31 0.24724 0.00006 0.00000 0.01008 0.01025 0.25750 D32 -1.86492 0.00004 0.00000 -0.00073 -0.00062 -1.86553 D33 2.11572 -0.00009 0.00000 -0.02865 -0.02847 2.08725 D34 -0.33053 -0.00008 0.00000 -0.00892 -0.00887 -0.33940 D35 -0.50446 -0.00008 0.00000 0.01959 0.01969 -0.48477 D36 1.55952 -0.00001 0.00000 0.00886 0.00870 1.56822 D37 -2.72657 -0.00001 0.00000 0.01249 0.01254 -2.71403 D38 -2.49772 -0.00009 0.00000 0.00503 0.00517 -2.49255 D39 -0.43374 -0.00002 0.00000 -0.00569 -0.00582 -0.43956 D40 1.56335 -0.00002 0.00000 -0.00207 -0.00199 1.56137 D41 -0.99223 0.00001 0.00000 0.01559 0.01568 -0.97655 D42 0.54125 0.00007 0.00000 0.00129 0.00126 0.54251 D43 -0.20193 0.00000 0.00000 0.00565 0.00567 -0.19626 D44 2.94406 -0.00007 0.00000 0.00605 0.00609 2.95016 D45 2.92748 0.00005 0.00000 0.00520 0.00518 2.93265 D46 -0.20972 -0.00002 0.00000 0.00560 0.00560 -0.20411 D47 -1.44286 0.00005 0.00000 -0.02334 -0.02340 -1.46626 D48 -1.62685 0.00013 0.00000 -0.02779 -0.02787 -1.65473 D49 -0.03030 0.00005 0.00000 0.00042 0.00039 -0.02991 D50 3.14104 0.00003 0.00000 0.00116 0.00111 -3.14104 D51 1.71161 0.00000 0.00000 -0.02287 -0.02288 1.68873 D52 1.52762 0.00008 0.00000 -0.02732 -0.02736 1.50027 D53 3.12417 -0.00001 0.00000 0.00089 0.00091 3.12508 D54 0.01233 -0.00003 0.00000 0.00163 0.00162 0.01395 D55 1.95867 -0.00018 0.00000 0.01118 0.01132 1.96999 D56 -0.02558 -0.00008 0.00000 -0.00022 -0.00023 -0.02581 D57 -3.12802 -0.00006 0.00000 0.00015 0.00016 -3.12786 D58 -1.18757 -0.00011 0.00000 0.01076 0.01087 -1.17670 D59 3.11137 -0.00001 0.00000 -0.00064 -0.00068 3.11069 D60 0.00893 0.00001 0.00000 -0.00027 -0.00029 0.00863 D61 -1.11614 0.00004 0.00000 0.00953 0.00959 -1.10655 D62 1.03529 0.00008 0.00000 0.01043 0.01047 1.04576 D63 3.04931 0.00002 0.00000 0.00893 0.00899 3.05830 D64 0.43709 -0.00001 0.00000 -0.01035 -0.01032 0.42676 D65 2.58852 0.00003 0.00000 -0.00945 -0.00944 2.57907 D66 -1.68065 -0.00002 0.00000 -0.01095 -0.01093 -1.69158 D67 -2.74119 -0.00003 0.00000 -0.01068 -0.01067 -2.75186 D68 -0.58976 0.00002 0.00000 -0.00978 -0.00979 -0.59955 D69 1.42426 -0.00004 0.00000 -0.01128 -0.01127 1.41299 D70 -0.61329 0.00007 0.00000 0.01517 0.01524 -0.59805 D71 1.49394 0.00003 0.00000 0.01685 0.01683 1.51077 D72 -2.77032 0.00004 0.00000 0.01601 0.01599 -2.75433 D73 -2.77716 0.00013 0.00000 0.01577 0.01583 -2.76133 D74 -0.66993 0.00009 0.00000 0.01745 0.01742 -0.65251 D75 1.34900 0.00009 0.00000 0.01661 0.01657 1.36557 D76 1.48766 0.00006 0.00000 0.01614 0.01621 1.50387 D77 -2.68830 0.00002 0.00000 0.01782 0.01780 -2.67050 D78 -0.66937 0.00002 0.00000 0.01698 0.01696 -0.65241 D79 -0.62980 -0.00007 0.00000 0.00719 0.00730 -0.62250 D80 1.55763 -0.00020 0.00000 0.00870 0.00872 1.56634 D81 -2.66597 -0.00006 0.00000 0.00829 0.00834 -2.65763 D82 1.47648 -0.00003 0.00000 -0.02480 -0.02498 1.45150 D83 1.61413 -0.00009 0.00000 -0.02389 -0.02408 1.59004 D84 0.44100 -0.00008 0.00000 -0.01071 -0.01070 0.43030 D85 -2.72847 -0.00006 0.00000 -0.01143 -0.01140 -2.73986 D86 -0.64328 -0.00001 0.00000 -0.02721 -0.02744 -0.67072 D87 -0.50563 -0.00008 0.00000 -0.02631 -0.02654 -0.53218 D88 -1.67876 -0.00007 0.00000 -0.01313 -0.01316 -1.69192 D89 1.43496 -0.00005 0.00000 -0.01385 -0.01386 1.42110 D90 -2.65865 0.00003 0.00000 -0.02566 -0.02583 -2.68448 D91 -2.52101 -0.00004 0.00000 -0.02475 -0.02493 -2.54594 D92 2.58906 -0.00002 0.00000 -0.01158 -0.01155 2.57751 D93 -0.58041 0.00000 0.00000 -0.01229 -0.01224 -0.59266 D94 -1.71219 0.00010 0.00000 0.00419 0.00399 -1.70820 D95 0.44387 0.00013 0.00000 0.00762 0.00724 0.45111 D96 2.51135 0.00008 0.00000 0.00561 0.00534 2.51669 Item Value Threshold Converged? Maximum Force 0.000969 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.157448 0.001800 NO RMS Displacement 0.029530 0.001200 NO Predicted change in Energy= 1.508903D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.913191 -0.041970 -0.341457 2 6 0 1.712023 0.551578 -0.121270 3 6 0 1.736919 -0.717360 -0.566935 4 1 0 4.493224 -0.340982 0.540820 5 1 0 0.957058 1.263500 0.144980 6 1 0 1.014362 -1.459132 -0.831045 7 1 0 4.488590 0.278436 -1.219164 8 8 0 3.060136 -1.157977 -0.731832 9 8 0 3.016749 1.042488 0.042071 10 6 0 -1.356244 0.682994 1.389676 11 6 0 -1.207201 -0.754762 1.150398 12 6 0 -1.957553 -1.373908 0.225404 13 6 0 -2.994439 -0.637499 -0.573671 14 6 0 -2.714128 0.873029 -0.684328 15 6 0 -2.072314 1.444348 0.547440 16 1 0 -0.874098 1.087629 2.276760 17 1 0 -0.472733 -1.281765 1.755487 18 1 0 -1.881748 -2.440681 0.030979 19 1 0 -3.086579 -1.071658 -1.588105 20 1 0 -2.040835 1.064891 -1.548220 21 1 0 -2.201763 2.513450 0.696111 22 1 0 -3.656907 1.407678 -0.911953 23 1 0 -3.980692 -0.798297 -0.084458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290398 0.000000 3 C 2.289793 1.345154 0.000000 4 H 1.097387 2.995013 2.994328 0.000000 5 H 3.267965 1.071305 2.244729 3.903270 0.000000 6 H 3.263626 2.243538 1.068676 3.903172 2.892859 7 H 1.097321 2.998217 2.998117 1.865809 3.911899 8 O 1.457933 2.261144 1.404364 2.083475 3.324949 9 O 1.458339 1.403561 2.259628 2.083919 2.074069 10 C 5.593688 3.422644 3.918797 5.998780 2.690284 11 C 5.380718 3.441734 3.408588 5.747839 3.125422 12 C 6.046572 4.158541 3.835098 6.540561 3.931583 13 C 6.937142 4.875383 4.732037 7.575956 4.443489 14 C 6.698966 4.473386 4.728100 7.410852 3.783891 15 C 6.231016 3.945304 4.519410 6.803950 3.061336 16 H 5.572180 3.567341 4.261689 5.819155 2.815768 17 H 5.017031 3.414164 3.254959 5.198194 3.334128 18 H 6.282822 4.678887 4.052418 6.731192 4.668273 19 H 7.184092 5.273811 4.943121 7.906935 4.980718 20 H 6.175098 4.047668 4.290776 7.002463 3.448729 21 H 6.708158 4.453625 5.248489 7.279749 3.441551 22 H 7.728734 5.493951 5.807596 8.461264 4.735670 23 H 7.934196 5.850685 5.738502 8.509251 5.355840 6 7 8 9 10 6 H 0.000000 7 H 3.903849 0.000000 8 O 2.070200 2.083568 0.000000 9 O 3.321143 2.083460 2.332993 0.000000 10 C 3.891025 6.413408 5.233965 4.590027 0.000000 11 C 3.059019 6.254947 4.681404 4.722315 1.465131 12 C 3.155254 6.809536 5.112742 5.533196 2.438841 13 C 4.100221 7.566461 6.078963 6.271833 2.877866 14 C 4.400243 7.246981 6.121222 5.779215 2.486253 15 C 4.456230 6.893889 5.894971 5.129859 1.342303 16 H 4.439676 6.452496 5.438067 4.487156 1.087710 17 H 2.988822 5.991452 4.322412 4.529286 2.185105 18 H 3.177102 7.038300 5.162309 6.010646 3.446673 19 H 4.188197 7.703380 6.206671 6.661659 3.865235 20 H 4.027314 6.584844 5.623836 5.301762 3.040681 21 H 5.334518 7.309199 6.573126 5.461169 2.132253 22 H 5.481414 8.229136 7.192613 6.751385 3.334023 23 H 5.093590 8.612528 7.079669 7.236621 3.354849 11 12 13 14 15 11 C 0.000000 12 C 1.342380 0.000000 13 C 2.486038 1.501983 0.000000 14 C 2.878672 2.539438 1.540297 0.000000 15 C 2.438865 2.838917 2.537970 1.501860 0.000000 16 H 2.184960 3.382470 3.949287 3.492822 2.133897 17 H 1.087800 2.134088 3.492715 3.952174 3.383745 18 H 2.133175 1.086992 2.203440 3.490729 3.923837 19 H 3.336448 2.157515 1.107276 2.176543 3.452473 20 H 3.359854 3.016690 2.181110 1.111955 2.129969 21 H 3.446264 3.923361 3.488433 2.204340 1.087124 22 H 3.863999 3.452333 2.176246 1.107472 2.154555 23 H 3.036283 2.126131 1.112600 2.181137 3.011753 16 17 18 19 20 16 H 0.000000 17 H 2.459034 0.000000 18 H 4.302077 2.510446 0.000000 19 H 4.949219 4.249228 2.438703 0.000000 20 H 3.999032 4.345136 3.848143 2.379078 0.000000 21 H 2.508806 4.302962 5.008815 4.342067 2.676051 22 H 4.244331 4.948464 4.341678 2.632406 1.770318 23 H 4.333934 3.990602 2.667642 1.770626 3.062207 21 22 23 21 H 0.000000 22 H 2.434348 0.000000 23 H 3.839472 2.378216 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.784219 0.063820 -0.078450 2 6 0 1.555244 0.582293 -0.172147 3 6 0 1.653096 -0.757435 -0.242795 4 1 0 4.305805 0.050507 0.886966 5 1 0 0.760572 1.300707 -0.163672 6 1 0 0.975877 -1.579097 -0.333985 7 1 0 4.413256 0.157729 -0.972658 8 8 0 2.998084 -1.158539 -0.194209 9 8 0 2.828104 1.164972 -0.070681 10 6 0 -1.619926 0.970291 1.045330 11 6 0 -1.408463 -0.468018 1.227431 12 6 0 -2.067858 -1.356271 0.467044 13 6 0 -3.064713 -0.923457 -0.569732 14 6 0 -2.824371 0.509718 -1.080379 15 6 0 -2.294575 1.431429 -0.019554 16 1 0 -1.218303 1.628557 1.812465 17 1 0 -0.705102 -0.768945 2.000757 18 1 0 -1.944365 -2.429896 0.583787 19 1 0 -3.067173 -1.625440 -1.426045 20 1 0 -2.094767 0.489080 -1.919245 21 1 0 -2.468192 2.491901 -0.184163 22 1 0 -3.763795 0.911816 -1.507338 23 1 0 -4.079232 -0.992601 -0.118235 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2594704 0.4808391 0.4462498 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.4968971149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000783 -0.002081 0.000550 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590270640217E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9984 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 -0.000038203 0.000041274 -0.000064088 2 6 -0.000189935 -0.000282478 0.000303646 3 6 -0.000208020 0.000340374 -0.000500786 4 1 0.000008010 0.000025889 -0.000002651 5 1 0.000553903 -0.000254765 -0.000281663 6 1 -0.000003074 -0.000055789 0.000341243 7 1 0.000006170 0.000004560 -0.000007680 8 8 -0.000071413 -0.000028028 0.000002588 9 8 -0.000151758 0.000214921 0.000148516 10 6 -0.000046669 -0.000242789 0.000187399 11 6 -0.000045852 -0.000037271 0.000121393 12 6 -0.000090665 0.000000851 -0.000141376 13 6 0.000001983 -0.000092897 -0.000028968 14 6 0.000013690 -0.000060617 0.000052613 15 6 0.000188216 0.000308876 -0.000214855 16 1 -0.000004696 0.000008182 0.000001951 17 1 -0.000004123 -0.000021695 0.000000624 18 1 0.000012048 -0.000006377 0.000012080 19 1 0.000180447 -0.000038032 0.000116837 20 1 -0.000002769 0.000157904 0.000047794 21 1 -0.000077123 0.000038286 -0.000090902 22 1 -0.000018939 -0.000011546 0.000049730 23 1 -0.000011228 -0.000008834 -0.000053443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000553903 RMS 0.000158213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443136 RMS 0.000065527 Search for a saddle point. Step number 93 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 78 79 80 81 83 84 86 91 92 93 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00004 0.00005 0.00013 0.00182 0.00331 Eigenvalues --- 0.00554 0.00630 0.00854 0.00889 0.01050 Eigenvalues --- 0.01436 0.01471 0.01591 0.01654 0.01771 Eigenvalues --- 0.02155 0.02259 0.02417 0.02609 0.02902 Eigenvalues --- 0.03054 0.03272 0.03661 0.03975 0.04585 Eigenvalues --- 0.04649 0.05477 0.05615 0.05672 0.05790 Eigenvalues --- 0.06403 0.07262 0.08511 0.08602 0.08886 Eigenvalues --- 0.09960 0.10192 0.11233 0.13459 0.18012 Eigenvalues --- 0.20496 0.21461 0.22642 0.22932 0.23522 Eigenvalues --- 0.23930 0.25091 0.25376 0.26211 0.26472 Eigenvalues --- 0.26626 0.27598 0.28461 0.29201 0.30034 Eigenvalues --- 0.31548 0.32299 0.32743 0.39182 0.42108 Eigenvalues --- 0.57885 0.59026 0.67503 Eigenvectors required to have negative eigenvalues: R12 R11 D37 D19 D35 1 -0.67374 -0.24685 -0.19137 -0.17771 -0.16067 D20 A15 D36 A18 D18 1 -0.15731 0.15618 -0.15228 -0.14853 -0.13521 RFO step: Lambda0=1.029990799D-05 Lambda=-9.43863026D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.04956826 RMS(Int)= 0.00239473 Iteration 2 RMS(Cart)= 0.00261454 RMS(Int)= 0.00082632 Iteration 3 RMS(Cart)= 0.00000331 RMS(Int)= 0.00082632 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07376 0.00000 0.00000 -0.00001 -0.00001 2.07375 R2 2.07364 0.00001 0.00000 -0.00004 -0.00004 2.07360 R3 2.75509 0.00007 0.00000 0.00045 0.00038 2.75547 R4 2.75586 -0.00002 0.00000 0.00022 0.00019 2.75605 R5 2.54197 -0.00020 0.00000 0.00159 0.00212 2.54409 R6 2.02447 -0.00044 0.00000 0.00128 0.00366 2.02813 R7 2.65235 -0.00011 0.00000 -0.00042 -0.00037 2.65198 R8 7.45554 -0.00016 0.00000 -0.05484 -0.05765 7.39790 R9 2.01950 -0.00008 0.00000 0.00090 0.00170 2.02121 R10 2.65386 -0.00005 0.00000 -0.00003 -0.00004 2.65383 R11 5.78509 0.00020 0.00000 -0.01134 -0.00990 5.77519 R12 6.51715 -0.00005 0.00000 0.06015 0.06026 6.57741 R13 5.96257 0.00003 0.00000 -0.06615 -0.06517 5.89740 R14 7.91455 -0.00015 0.00000 -0.22217 -0.22226 7.69228 R15 2.76870 -0.00001 0.00000 0.00023 0.00023 2.76893 R16 2.53659 0.00022 0.00000 0.00008 0.00001 2.53659 R17 2.05547 0.00000 0.00000 -0.00011 -0.00011 2.05536 R18 2.53673 0.00003 0.00000 0.00026 0.00023 2.53696 R19 2.05564 0.00001 0.00000 -0.00016 -0.00016 2.05548 R20 2.83834 -0.00004 0.00000 -0.00033 -0.00016 2.83818 R21 2.05412 0.00000 0.00000 -0.00004 -0.00004 2.05408 R22 2.91074 0.00014 0.00000 -0.00190 -0.00246 2.90828 R23 2.09245 -0.00008 0.00000 -0.00110 -0.00176 2.09069 R24 2.10251 -0.00001 0.00000 -0.00003 -0.00003 2.10248 R25 2.83810 -0.00002 0.00000 0.00020 0.00025 2.83835 R26 2.10129 0.00000 0.00000 -0.00055 0.00027 2.10155 R27 2.09282 0.00000 0.00000 -0.00014 -0.00014 2.09268 R28 2.05437 0.00003 0.00000 -0.00007 -0.00007 2.05429 A1 2.03250 -0.00001 0.00000 -0.00001 -0.00001 2.03250 A2 1.89227 0.00001 0.00000 0.00009 -0.00003 1.89224 A3 1.89240 -0.00003 0.00000 -0.00035 -0.00019 1.89220 A4 1.89247 0.00001 0.00000 -0.00036 -0.00025 1.89222 A5 1.89184 0.00001 0.00000 0.00017 0.00001 1.89185 A6 1.85456 0.00002 0.00000 0.00052 0.00053 1.85509 A7 2.37787 0.00001 0.00000 -0.00194 -0.00270 2.37517 A8 1.92975 0.00020 0.00000 0.00141 0.00112 1.93087 A9 1.86228 0.00000 0.00000 -0.04167 -0.04299 1.81929 A10 1.97549 -0.00021 0.00000 0.00054 0.00157 1.97706 A11 2.48616 -0.00020 0.00000 0.04782 0.04654 2.53270 A12 2.38059 0.00007 0.00000 0.00115 0.00129 2.38187 A13 1.93084 -0.00007 0.00000 -0.00143 -0.00138 1.92945 A14 1.97171 0.00001 0.00000 0.00030 0.00012 1.97183 A15 2.04014 0.00003 0.00000 -0.10250 -0.10184 1.93830 A16 0.65631 -0.00001 0.00000 -0.00474 -0.00471 0.65160 A17 2.13571 0.00001 0.00000 0.03585 0.03452 2.17023 A18 2.26855 -0.00002 0.00000 0.05985 0.05971 2.32826 A19 0.52714 0.00000 0.00000 0.02345 0.02332 0.55046 A20 1.85428 -0.00002 0.00000 0.00045 0.00049 1.85477 A21 1.85534 -0.00013 0.00000 -0.00095 -0.00076 1.85458 A22 2.10412 -0.00001 0.00000 -0.00025 -0.00055 2.10357 A23 2.04110 0.00002 0.00000 -0.00011 0.00005 2.04115 A24 2.13789 0.00000 0.00000 0.00035 0.00050 2.13839 A25 2.10399 0.00003 0.00000 -0.00051 -0.00043 2.10356 A26 2.04121 0.00001 0.00000 0.00045 0.00041 2.04162 A27 2.13797 -0.00003 0.00000 0.00006 0.00002 2.13800 A28 1.28354 0.00001 0.00000 0.02320 0.02295 1.30650 A29 2.07755 -0.00005 0.00000 -0.06764 -0.06756 2.01000 A30 1.41812 0.00003 0.00000 0.03468 0.03546 1.45358 A31 2.12509 0.00002 0.00000 -0.00086 -0.00064 2.12445 A32 2.13758 -0.00004 0.00000 -0.00124 -0.00201 2.13557 A33 2.01990 0.00002 0.00000 0.00215 0.00270 2.02260 A34 1.97513 -0.00002 0.00000 -0.00108 -0.00156 1.97357 A35 1.93115 -0.00001 0.00000 0.00107 0.00117 1.93233 A36 1.88301 0.00000 0.00000 0.00017 0.00016 1.88317 A37 1.91118 0.00003 0.00000 -0.00155 -0.00160 1.90957 A38 1.91202 0.00003 0.00000 0.00084 0.00137 1.91339 A39 1.84669 -0.00002 0.00000 0.00071 0.00066 1.84734 A40 1.97350 0.00005 0.00000 -0.00084 -0.00046 1.97304 A41 1.91263 0.00000 0.00000 -0.00061 -0.00140 1.91123 A42 1.91058 0.00000 0.00000 0.00088 0.00127 1.91185 A43 1.88893 -0.00004 0.00000 0.00022 0.00040 1.88934 A44 1.92700 -0.00002 0.00000 0.00003 -0.00039 1.92661 A45 1.84676 0.00000 0.00000 0.00039 0.00061 1.84738 A46 1.00783 0.00007 0.00000 0.02412 0.02429 1.03212 A47 1.75668 -0.00002 0.00000 -0.00380 -0.00405 1.75263 A48 1.93899 0.00001 0.00000 -0.01707 -0.01732 1.92167 A49 1.07138 0.00006 0.00000 0.00217 0.00146 1.07284 A50 1.86773 -0.00005 0.00000 0.02561 0.02498 1.89271 A51 1.76594 0.00005 0.00000 -0.02415 -0.02290 1.74304 A52 2.12565 -0.00005 0.00000 -0.00103 -0.00100 2.12465 A53 2.13591 0.00007 0.00000 0.00235 0.00275 2.13866 A54 2.02125 -0.00002 0.00000 -0.00125 -0.00170 2.01955 A55 1.35839 0.00002 0.00000 0.01066 0.00977 1.36816 A56 1.72627 0.00006 0.00000 -0.00606 -0.00653 1.71974 D1 2.02631 0.00000 0.00000 0.00016 -0.00005 2.02626 D2 -2.03519 0.00001 0.00000 -0.00003 -0.00025 -2.03544 D3 -0.00472 0.00003 0.00000 0.00025 -0.00009 -0.00480 D4 -2.02666 -0.00003 0.00000 -0.00134 -0.00153 -2.02818 D5 2.03518 -0.00001 0.00000 -0.00121 -0.00140 2.03378 D6 0.00429 -0.00003 0.00000 -0.00114 -0.00139 0.00290 D7 0.02525 -0.00007 0.00000 -0.00571 -0.00511 0.02013 D8 -3.12823 -0.00002 0.00000 -0.00287 -0.00151 -3.12974 D9 -3.13048 -0.00005 0.00000 -0.00440 -0.00621 -3.13669 D10 -0.00077 0.00000 0.00000 -0.00156 -0.00261 -0.00338 D11 0.09339 -0.00006 0.00000 -0.06957 -0.06819 0.02520 D12 -3.06009 -0.00001 0.00000 -0.06673 -0.06459 -3.12468 D13 -0.54463 0.00002 0.00000 -0.02063 -0.01830 -0.56293 D14 2.61136 0.00000 0.00000 -0.02196 -0.01718 2.59418 D15 -0.00228 0.00002 0.00000 0.00167 0.00246 0.00018 D16 3.12867 0.00004 0.00000 0.00263 0.00159 3.13027 D17 3.00980 0.00006 0.00000 0.09486 0.09758 3.10737 D18 1.34204 -0.00003 0.00000 0.06908 0.06814 1.41018 D19 -0.77000 0.00003 0.00000 0.07180 0.07055 -0.69944 D20 -2.92003 0.00007 0.00000 0.08363 0.08287 -2.83716 D21 -1.67297 -0.00008 0.00000 -0.02364 -0.02523 -1.69820 D22 2.49818 -0.00002 0.00000 -0.02092 -0.02282 2.47536 D23 0.34815 0.00002 0.00000 -0.00909 -0.01050 0.33765 D24 -0.37742 0.00006 0.00000 0.00489 0.00470 -0.37272 D25 0.25960 0.00006 0.00000 0.05132 0.05249 0.31210 D26 2.77625 0.00001 0.00000 0.00201 0.00105 2.77729 D27 -2.86991 0.00002 0.00000 0.04844 0.04884 -2.82107 D28 0.00349 -0.00002 0.00000 0.00078 0.00162 0.00511 D29 3.13618 0.00002 0.00000 0.00291 0.00433 3.14051 D30 2.30703 0.00000 0.00000 -0.02347 -0.02260 2.28443 D31 0.25750 0.00003 0.00000 -0.01076 -0.01038 0.24712 D32 -1.86553 0.00005 0.00000 -0.00850 -0.00761 -1.87314 D33 2.08725 -0.00003 0.00000 0.08404 0.08388 2.17114 D34 -0.33940 -0.00004 0.00000 0.01741 0.01693 -0.32247 D35 -0.48477 -0.00010 0.00000 0.04845 0.04975 -0.43502 D36 1.56822 -0.00006 0.00000 0.06131 0.06216 1.63038 D37 -2.71403 -0.00003 0.00000 0.07674 0.07693 -2.63710 D38 -2.49255 -0.00004 0.00000 -0.01091 -0.01111 -2.50366 D39 -0.43956 0.00000 0.00000 0.00196 0.00130 -0.43826 D40 1.56137 0.00003 0.00000 0.01738 0.01608 1.57744 D41 -0.97655 -0.00002 0.00000 0.02412 0.02343 -0.95312 D42 0.54251 0.00003 0.00000 0.01899 0.01881 0.56132 D43 -0.19626 0.00000 0.00000 -0.00392 -0.00366 -0.19992 D44 2.95016 -0.00004 0.00000 -0.00510 -0.00523 2.94493 D45 2.93265 0.00002 0.00000 -0.00410 -0.00344 2.92921 D46 -0.20411 -0.00002 0.00000 -0.00527 -0.00501 -0.20912 D47 -1.46626 0.00000 0.00000 -0.01091 -0.01047 -1.47673 D48 -1.65473 0.00005 0.00000 -0.03295 -0.03153 -1.68625 D49 -0.02991 0.00006 0.00000 0.00173 0.00177 -0.02814 D50 -3.14104 -0.00001 0.00000 -0.00095 -0.00032 -3.14137 D51 1.68873 -0.00002 0.00000 -0.01073 -0.01070 1.67803 D52 1.50027 0.00003 0.00000 -0.03276 -0.03176 1.46851 D53 3.12508 0.00003 0.00000 0.00192 0.00154 3.12663 D54 0.01395 -0.00003 0.00000 -0.00076 -0.00055 0.01340 D55 1.96999 -0.00010 0.00000 -0.06736 -0.06768 1.90231 D56 -0.02581 -0.00004 0.00000 -0.00045 -0.00088 -0.02669 D57 -3.12786 -0.00003 0.00000 -0.00221 -0.00258 -3.13044 D58 -1.17670 -0.00006 0.00000 -0.06612 -0.06602 -1.24272 D59 3.11069 0.00000 0.00000 0.00079 0.00078 3.11146 D60 0.00863 0.00001 0.00000 -0.00097 -0.00092 0.00771 D61 -1.10655 0.00002 0.00000 0.01754 0.01826 -1.08829 D62 1.04576 0.00004 0.00000 0.01553 0.01591 1.06167 D63 3.05830 0.00001 0.00000 0.01705 0.01742 3.07571 D64 0.42676 0.00001 0.00000 0.00653 0.00681 0.43358 D65 2.57907 0.00003 0.00000 0.00452 0.00446 2.58354 D66 -1.69158 -0.00001 0.00000 0.00604 0.00597 -1.68561 D67 -2.75186 0.00000 0.00000 0.00811 0.00831 -2.74355 D68 -0.59955 0.00001 0.00000 0.00610 0.00596 -0.59359 D69 1.41299 -0.00002 0.00000 0.00762 0.00747 1.42045 D70 -0.59805 0.00003 0.00000 -0.00833 -0.00840 -0.60644 D71 1.51077 0.00001 0.00000 -0.00904 -0.00918 1.50159 D72 -2.75433 0.00002 0.00000 -0.00842 -0.00851 -2.76284 D73 -2.76133 0.00004 0.00000 -0.00778 -0.00761 -2.76894 D74 -0.65251 0.00003 0.00000 -0.00849 -0.00839 -0.66090 D75 1.36557 0.00003 0.00000 -0.00787 -0.00772 1.35785 D76 1.50387 0.00003 0.00000 -0.00823 -0.00826 1.49561 D77 -2.67050 0.00002 0.00000 -0.00895 -0.00904 -2.67954 D78 -0.65241 0.00002 0.00000 -0.00833 -0.00838 -0.66079 D79 -0.62250 -0.00005 0.00000 -0.04394 -0.04439 -0.66690 D80 1.56634 -0.00007 0.00000 -0.04567 -0.04671 1.51963 D81 -2.65763 -0.00003 0.00000 -0.04508 -0.04555 -2.70318 D82 1.45150 0.00001 0.00000 0.03096 0.03102 1.48252 D83 1.59004 -0.00003 0.00000 0.02088 0.01958 1.60963 D84 0.43030 -0.00008 0.00000 0.00448 0.00454 0.43484 D85 -2.73986 -0.00001 0.00000 0.00706 0.00657 -2.73329 D86 -0.67072 0.00000 0.00000 0.03213 0.03281 -0.63791 D87 -0.53218 -0.00004 0.00000 0.02204 0.02137 -0.51081 D88 -1.69192 -0.00009 0.00000 0.00565 0.00632 -1.68559 D89 1.42110 -0.00002 0.00000 0.00823 0.00836 1.42946 D90 -2.68448 0.00002 0.00000 0.03152 0.03206 -2.65242 D91 -2.54594 -0.00001 0.00000 0.02143 0.02062 -2.52532 D92 2.57751 -0.00006 0.00000 0.00504 0.00557 2.58308 D93 -0.59266 0.00001 0.00000 0.00762 0.00761 -0.58505 D94 -1.70820 0.00003 0.00000 -0.02652 -0.02553 -1.73373 D95 0.45111 0.00007 0.00000 -0.02781 -0.02672 0.42439 D96 2.51669 0.00002 0.00000 -0.02746 -0.02665 2.49004 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.263789 0.001800 NO RMS Displacement 0.050802 0.001200 NO Predicted change in Energy=-3.530021D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.896410 -0.045595 -0.392098 2 6 0 1.719033 0.575594 -0.051853 3 6 0 1.699028 -0.666062 -0.571799 4 1 0 4.503323 -0.408330 0.447144 5 1 0 0.987135 1.284813 0.284571 6 1 0 0.951253 -1.379363 -0.847533 7 1 0 4.444441 0.316263 -1.271184 8 8 0 3.005641 -1.119908 -0.814636 9 8 0 3.038862 1.030716 0.090816 10 6 0 -1.377956 0.680479 1.408830 11 6 0 -1.238310 -0.762562 1.196463 12 6 0 -1.967134 -1.387355 0.257976 13 6 0 -2.970518 -0.650996 -0.582677 14 6 0 -2.662264 0.851214 -0.712497 15 6 0 -2.055275 1.436480 0.530485 16 1 0 -0.921703 1.093146 2.305782 17 1 0 -0.528167 -1.288211 1.830898 18 1 0 -1.894879 -2.457573 0.082128 19 1 0 -3.041083 -1.100350 -1.591190 20 1 0 -1.955031 1.013681 -1.555220 21 1 0 -2.178838 2.509247 0.655609 22 1 0 -3.586791 1.396923 -0.984121 23 1 0 -3.972159 -0.788223 -0.118206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289676 0.000000 3 C 2.290362 1.346273 0.000000 4 H 1.097382 2.994892 2.994786 0.000000 5 H 3.269824 1.073242 2.246347 3.905988 0.000000 6 H 3.265012 2.245985 1.069577 3.903370 2.894958 7 H 1.097302 2.996977 2.998565 1.865785 3.912982 8 O 1.458135 2.260957 1.404345 2.083623 3.326456 9 O 1.458438 1.403367 2.261254 2.083859 2.076461 10 C 5.620451 3.425776 3.899217 6.058036 2.687534 11 C 5.422446 3.477762 3.429871 5.801148 3.158465 12 C 6.050129 4.187718 3.827470 6.546838 3.983578 13 C 6.896197 4.876288 4.669583 7.548359 4.490267 14 C 6.627452 4.439389 4.619825 7.367283 3.807921 15 C 6.202440 3.914798 4.441903 6.813625 3.056098 16 H 5.638218 3.577679 4.271243 5.927890 2.786700 17 H 5.105163 3.473964 3.334729 5.291962 3.362696 18 H 6.291388 4.720001 4.068575 6.728271 4.727837 19 H 7.118929 5.276083 4.867897 7.845494 5.043216 20 H 6.059231 3.993843 4.140145 6.909553 3.480616 21 H 6.673346 4.408278 5.160132 7.294312 3.414717 22 H 7.643929 5.449355 5.689095 8.411742 4.747941 23 H 7.908280 5.852697 5.690609 8.502808 5.390204 6 7 8 9 10 6 H 0.000000 7 H 3.906019 0.000000 8 O 2.070968 2.083547 0.000000 9 O 3.323716 2.083540 2.333695 0.000000 10 C 3.841789 6.419925 5.234608 4.622565 0.000000 11 C 3.058194 6.288625 4.709919 4.767861 1.465254 12 C 3.120768 6.808005 5.094164 5.561924 2.438756 13 C 3.997619 7.509411 5.999013 6.276496 2.876661 14 C 4.248672 7.148675 6.001741 5.760240 2.485684 15 C 4.343630 6.837192 5.827293 5.129150 1.342308 16 H 4.423196 6.495670 5.482577 4.538287 1.087650 17 H 3.061206 6.076518 4.417576 4.596630 2.185412 18 H 3.182338 7.050716 5.158356 6.042354 3.445971 19 H 4.070581 7.625108 6.096416 6.658553 3.864902 20 H 3.830662 6.443625 5.450590 5.258202 3.038031 21 H 5.213271 7.238061 6.497015 5.452471 2.133811 22 H 5.321679 8.108693 7.058564 6.722267 3.334435 23 H 5.012120 8.566702 7.020307 7.246147 3.349450 11 12 13 14 15 11 C 0.000000 12 C 1.342500 0.000000 13 C 2.485625 1.501900 0.000000 14 C 2.876811 2.536969 1.538996 0.000000 15 C 2.438595 2.838322 2.536603 1.501991 0.000000 16 H 2.185059 3.382206 3.947514 3.492576 2.134138 17 H 1.087712 2.134137 3.492344 3.949730 3.383353 18 H 2.132108 1.086973 2.205150 3.488320 3.923060 19 H 3.336930 2.157581 1.106344 2.173524 3.450917 20 H 3.352683 3.008786 2.179037 1.112095 2.130486 21 H 3.447006 3.922555 3.485290 2.203291 1.087085 22 H 3.864413 3.452289 2.175987 1.107397 2.154330 23 H 3.033635 2.126170 1.112586 2.181000 3.007415 16 17 18 19 20 16 H 0.000000 17 H 2.459928 0.000000 18 H 4.301083 2.508686 0.000000 19 H 4.948696 4.249792 2.440458 0.000000 20 H 3.997676 4.335948 3.838506 2.376958 0.000000 21 H 2.511733 4.304267 5.007876 4.338291 2.678539 22 H 4.244812 4.948683 4.342418 2.627300 1.770782 23 H 4.326725 3.988744 2.672443 1.770312 3.062788 21 22 23 21 H 0.000000 22 H 2.430702 0.000000 23 H 3.832506 2.381844 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.776389 0.014576 -0.097898 2 6 0 1.565158 0.608364 -0.120022 3 6 0 1.615211 -0.732745 -0.226671 4 1 0 4.322062 -0.042046 0.852513 5 1 0 0.792670 1.351948 -0.073186 6 1 0 0.908407 -1.530390 -0.317142 7 1 0 4.384850 0.111867 -1.005852 8 8 0 2.947087 -1.178038 -0.224731 9 8 0 2.858577 1.146287 -0.035489 10 6 0 -1.640683 1.015514 1.016971 11 6 0 -1.451646 -0.414283 1.275654 12 6 0 -2.088372 -1.332001 0.530886 13 6 0 -3.037520 -0.939422 -0.564880 14 6 0 -2.754092 0.461591 -1.135264 15 6 0 -2.262322 1.430286 -0.098070 16 1 0 -1.267417 1.706203 1.769703 17 1 0 -0.782955 -0.684189 2.089977 18 1 0 -1.977906 -2.399532 0.703184 19 1 0 -3.016652 -1.681493 -1.385180 20 1 0 -1.985367 0.388167 -1.935530 21 1 0 -2.419904 2.482154 -0.322778 22 1 0 -3.666003 0.852795 -1.626901 23 1 0 -4.069834 -0.972758 -0.151280 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2301016 0.4840550 0.4507833 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.7100413186 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.013345 0.002795 0.002903 Ang= 1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590548853685E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9984 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 -0.000067336 -0.000014022 -0.000079842 2 6 -0.001257149 -0.001037810 0.000217872 3 6 -0.000051111 0.001540911 0.000092562 4 1 -0.000000678 0.000025725 -0.000003384 5 1 0.001387787 -0.000870662 -0.000667132 6 1 0.000260850 0.000370585 0.000399155 7 1 0.000005313 -0.000007518 -0.000015843 8 8 -0.000050107 0.000006885 0.000072172 9 8 -0.000383201 -0.000019808 -0.000056979 10 6 -0.000002749 -0.000151830 0.000231783 11 6 -0.000031826 0.000093726 0.000017867 12 6 0.000240320 -0.000126311 0.000067860 13 6 -0.000084550 -0.000576032 0.000255982 14 6 0.000187216 0.000604799 -0.000006008 15 6 0.000016275 0.000306632 -0.000265564 16 1 -0.000025512 0.000020927 0.000000001 17 1 -0.000017363 -0.000019967 0.000021611 18 1 -0.000202636 -0.000014082 -0.000097016 19 1 0.000081739 -0.000449186 -0.000262139 20 1 -0.000001397 0.000334108 0.000051851 21 1 0.000104635 0.000010750 0.000082707 22 1 -0.000063715 -0.000023401 -0.000008384 23 1 -0.000044804 -0.000004420 -0.000049130 ------------------------------------------------------------------- Cartesian Forces: Max 0.001540911 RMS 0.000387513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001502816 RMS 0.000196925 Search for a saddle point. Step number 94 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 78 79 81 92 93 94 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00026 0.00006 0.00011 0.00178 0.00331 Eigenvalues --- 0.00551 0.00627 0.00854 0.00887 0.01049 Eigenvalues --- 0.01437 0.01481 0.01568 0.01659 0.01762 Eigenvalues --- 0.02150 0.02253 0.02399 0.02603 0.02894 Eigenvalues --- 0.03063 0.03262 0.03654 0.03970 0.04550 Eigenvalues --- 0.04603 0.05497 0.05629 0.05673 0.05797 Eigenvalues --- 0.06451 0.07259 0.08505 0.08638 0.08882 Eigenvalues --- 0.09965 0.10196 0.11205 0.13097 0.17968 Eigenvalues --- 0.20482 0.21467 0.22587 0.22868 0.23513 Eigenvalues --- 0.23924 0.25085 0.25342 0.26214 0.26475 Eigenvalues --- 0.26617 0.27603 0.28430 0.29186 0.30098 Eigenvalues --- 0.31575 0.32277 0.32701 0.39209 0.42101 Eigenvalues --- 0.57932 0.58959 0.67537 Eigenvectors required to have negative eigenvalues: D17 D22 D27 D25 D23 1 0.31575 -0.30166 0.29244 0.29216 -0.29172 D21 D26 D24 D13 D14 1 -0.29101 0.25899 0.25871 -0.23302 -0.21540 RFO step: Lambda0=5.835258215D-05 Lambda=-9.22269063D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.582 Iteration 1 RMS(Cart)= 0.03080336 RMS(Int)= 0.00102883 Iteration 2 RMS(Cart)= 0.00130980 RMS(Int)= 0.00026905 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00026905 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07375 -0.00001 0.00000 -0.00002 -0.00002 2.07373 R2 2.07360 0.00001 0.00000 0.00000 0.00000 2.07360 R3 2.75547 -0.00023 0.00000 0.00010 0.00013 2.75561 R4 2.75605 -0.00016 0.00000 -0.00017 -0.00009 2.75596 R5 2.54409 -0.00150 0.00000 0.00000 -0.00007 2.54401 R6 2.02813 -0.00123 0.00000 -0.00096 -0.00070 2.02743 R7 2.65198 -0.00029 0.00000 0.00004 0.00006 2.65204 R8 7.39790 -0.00048 0.00000 -0.09013 -0.09036 7.30753 R9 2.02121 -0.00040 0.00000 -0.00035 -0.00052 2.02069 R10 2.65383 -0.00004 0.00000 0.00007 0.00000 2.65383 R11 5.77519 0.00047 0.00000 -0.07002 -0.06949 5.70570 R12 6.57741 -0.00011 0.00000 -0.13963 -0.13948 6.43793 R13 5.89740 -0.00004 0.00000 -0.06174 -0.06163 5.83577 R14 7.69228 -0.00004 0.00000 -0.20875 -0.20929 7.48300 R15 2.76893 -0.00007 0.00000 0.00044 0.00033 2.76926 R16 2.53659 0.00016 0.00000 0.00013 0.00006 2.53665 R17 2.05536 0.00000 0.00000 0.00006 0.00006 2.05542 R18 2.53696 0.00002 0.00000 0.00029 0.00025 2.53721 R19 2.05548 0.00001 0.00000 0.00005 0.00005 2.05553 R20 2.83818 0.00002 0.00000 -0.00039 0.00010 2.83828 R21 2.05408 0.00002 0.00000 -0.00003 -0.00003 2.05405 R22 2.90828 0.00091 0.00000 -0.00033 -0.00025 2.90803 R23 2.09069 0.00034 0.00000 -0.00063 -0.00046 2.09022 R24 2.10248 0.00002 0.00000 0.00006 0.00006 2.10254 R25 2.83835 0.00009 0.00000 -0.00019 -0.00024 2.83811 R26 2.10155 0.00001 0.00000 -0.00069 -0.00089 2.10067 R27 2.09268 0.00004 0.00000 -0.00002 -0.00002 2.09266 R28 2.05429 0.00001 0.00000 -0.00009 -0.00009 2.05420 A1 2.03250 -0.00001 0.00000 -0.00001 -0.00001 2.03249 A2 1.89224 0.00007 0.00000 0.00003 0.00001 1.89225 A3 1.89220 0.00003 0.00000 -0.00010 -0.00012 1.89208 A4 1.89222 0.00006 0.00000 -0.00007 -0.00007 1.89215 A5 1.89185 0.00009 0.00000 0.00013 0.00014 1.89199 A6 1.85509 -0.00027 0.00000 0.00002 0.00006 1.85515 A7 2.37517 0.00019 0.00000 0.00107 0.00055 2.37572 A8 1.93087 0.00013 0.00000 0.00056 0.00041 1.93128 A9 1.81929 0.00016 0.00000 -0.01171 -0.01190 1.80738 A10 1.97706 -0.00032 0.00000 -0.00163 -0.00095 1.97611 A11 2.53270 -0.00029 0.00000 0.00996 0.00920 2.54190 A12 2.38187 0.00008 0.00000 0.00110 0.00029 2.38216 A13 1.92945 0.00022 0.00000 -0.00059 -0.00033 1.92912 A14 1.97183 -0.00030 0.00000 -0.00051 0.00005 1.97188 A15 1.93830 0.00010 0.00000 -0.01815 -0.01873 1.91956 A16 0.65160 0.00001 0.00000 0.01349 0.01351 0.66511 A17 2.17023 0.00010 0.00000 -0.00776 -0.00854 2.16169 A18 2.32826 0.00014 0.00000 0.03148 0.03190 2.36015 A19 0.55046 0.00004 0.00000 0.02160 0.02178 0.57224 A20 1.85477 -0.00011 0.00000 0.00029 0.00013 1.85490 A21 1.85458 0.00003 0.00000 -0.00028 -0.00026 1.85432 A22 2.10357 0.00005 0.00000 0.00013 0.00003 2.10360 A23 2.04115 0.00001 0.00000 -0.00017 -0.00012 2.04103 A24 2.13839 -0.00005 0.00000 0.00005 0.00010 2.13849 A25 2.10356 0.00014 0.00000 -0.00008 -0.00009 2.10347 A26 2.04162 -0.00006 0.00000 0.00011 0.00012 2.04174 A27 2.13800 -0.00008 0.00000 -0.00003 -0.00002 2.13798 A28 1.30650 -0.00010 0.00000 0.03180 0.03185 1.33835 A29 2.01000 -0.00007 0.00000 -0.05317 -0.05324 1.95676 A30 1.45358 0.00020 0.00000 0.01666 0.01688 1.47046 A31 2.12445 0.00005 0.00000 -0.00050 -0.00026 2.12419 A32 2.13557 0.00007 0.00000 -0.00004 -0.00060 2.13497 A33 2.02260 -0.00012 0.00000 0.00052 0.00083 2.02343 A34 1.97357 -0.00015 0.00000 0.00000 -0.00040 1.97317 A35 1.93233 -0.00004 0.00000 0.00000 0.00051 1.93284 A36 1.88317 0.00001 0.00000 -0.00001 -0.00003 1.88314 A37 1.90957 0.00014 0.00000 0.00061 0.00040 1.90997 A38 1.91339 0.00008 0.00000 -0.00040 -0.00017 1.91322 A39 1.84734 -0.00003 0.00000 -0.00023 -0.00032 1.84702 A40 1.97304 -0.00003 0.00000 0.00001 0.00017 1.97321 A41 1.91123 -0.00002 0.00000 0.00019 0.00024 1.91147 A42 1.91185 0.00007 0.00000 -0.00012 -0.00020 1.91165 A43 1.88934 -0.00001 0.00000 -0.00034 -0.00058 1.88876 A44 1.92661 0.00002 0.00000 0.00012 0.00019 1.92680 A45 1.84738 -0.00004 0.00000 0.00015 0.00018 1.84756 A46 1.03212 0.00005 0.00000 0.02401 0.02401 1.05613 A47 1.75263 -0.00008 0.00000 -0.01824 -0.01838 1.73424 A48 1.92167 -0.00002 0.00000 -0.00506 -0.00495 1.91672 A49 1.07284 0.00003 0.00000 0.03028 0.03035 1.10319 A50 1.89271 -0.00018 0.00000 -0.01796 -0.01805 1.87466 A51 1.74304 0.00009 0.00000 -0.01218 -0.01223 1.73081 A52 2.12465 -0.00003 0.00000 -0.00064 -0.00047 2.12418 A53 2.13866 -0.00005 0.00000 0.00023 0.00026 2.13892 A54 2.01955 0.00007 0.00000 0.00040 0.00020 2.01975 A55 1.36816 -0.00008 0.00000 0.01727 0.01675 1.38491 A56 1.71974 0.00011 0.00000 0.01585 0.01598 1.73572 D1 2.02626 -0.00003 0.00000 -0.00003 -0.00001 2.02625 D2 -2.03544 0.00005 0.00000 -0.00007 -0.00006 -2.03549 D3 -0.00480 0.00004 0.00000 0.00006 0.00011 -0.00470 D4 -2.02818 0.00002 0.00000 -0.00012 -0.00012 -2.02831 D5 2.03378 -0.00005 0.00000 -0.00013 -0.00012 2.03366 D6 0.00290 -0.00003 0.00000 -0.00013 -0.00014 0.00276 D7 0.02013 -0.00010 0.00000 -0.00025 -0.00064 0.01949 D8 -3.12974 -0.00002 0.00000 0.00031 -0.00006 -3.12980 D9 -3.13669 -0.00006 0.00000 -0.00067 -0.00065 -3.13734 D10 -0.00338 0.00002 0.00000 -0.00011 -0.00007 -0.00345 D11 0.02520 -0.00007 0.00000 0.03641 0.03610 0.06130 D12 -3.12468 0.00001 0.00000 0.03697 0.03669 -3.08799 D13 -0.56293 -0.00001 0.00000 0.05011 0.04955 -0.51338 D14 2.59418 -0.00005 0.00000 0.05052 0.04955 2.64374 D15 0.00018 0.00001 0.00000 0.00015 0.00013 0.00031 D16 3.13027 0.00004 0.00000 -0.00015 0.00014 3.13041 D17 3.10737 0.00004 0.00000 -0.06332 -0.06384 3.04353 D18 1.41018 -0.00003 0.00000 0.01918 0.01900 1.42918 D19 -0.69944 -0.00004 0.00000 0.01266 0.01252 -0.68692 D20 -2.83716 -0.00007 0.00000 0.02453 0.02434 -2.81282 D21 -1.69820 -0.00006 0.00000 0.08035 0.08046 -1.61774 D22 2.47536 -0.00006 0.00000 0.07383 0.07398 2.54934 D23 0.33765 -0.00009 0.00000 0.08570 0.08580 0.42345 D24 -0.37272 0.00001 0.00000 -0.08201 -0.08146 -0.45418 D25 0.31210 0.00012 0.00000 -0.05978 -0.06061 0.25149 D26 2.77729 -0.00007 0.00000 -0.08258 -0.08206 2.69524 D27 -2.82107 0.00004 0.00000 -0.06035 -0.06120 -2.88228 D28 0.00511 -0.00003 0.00000 0.00003 -0.00003 0.00508 D29 3.14051 0.00002 0.00000 0.00046 0.00041 3.14092 D30 2.28443 0.00009 0.00000 -0.00130 -0.00145 2.28298 D31 0.24712 0.00004 0.00000 -0.01150 -0.01147 0.23565 D32 -1.87314 -0.00001 0.00000 0.00143 0.00123 -1.87191 D33 2.17114 -0.00009 0.00000 -0.01014 -0.01013 2.16100 D34 -0.32247 -0.00009 0.00000 0.01235 0.01240 -0.31007 D35 -0.43502 0.00000 0.00000 0.06029 0.06040 -0.37462 D36 1.63038 0.00002 0.00000 0.07495 0.07422 1.70460 D37 -2.63710 -0.00003 0.00000 0.07829 0.07773 -2.55937 D38 -2.50366 -0.00012 0.00000 -0.00915 -0.00878 -2.51244 D39 -0.43826 -0.00010 0.00000 0.00551 0.00504 -0.43323 D40 1.57744 -0.00014 0.00000 0.00884 0.00854 1.58599 D41 -0.95312 0.00003 0.00000 0.05367 0.05391 -0.89921 D42 0.56132 0.00006 0.00000 0.00619 0.00598 0.56731 D43 -0.19992 0.00000 0.00000 -0.00097 -0.00087 -0.20079 D44 2.94493 -0.00007 0.00000 -0.00172 -0.00172 2.94321 D45 2.92921 0.00006 0.00000 -0.00003 0.00011 2.92932 D46 -0.20912 -0.00001 0.00000 -0.00078 -0.00074 -0.20987 D47 -1.47673 0.00007 0.00000 0.00775 0.00796 -1.46876 D48 -1.68625 0.00021 0.00000 0.00536 0.00537 -1.68089 D49 -0.02814 0.00001 0.00000 0.00014 0.00018 -0.02795 D50 -3.14137 0.00004 0.00000 0.00044 0.00049 -3.14088 D51 1.67803 0.00000 0.00000 0.00676 0.00693 1.68497 D52 1.46851 0.00015 0.00000 0.00436 0.00433 1.47284 D53 3.12663 -0.00005 0.00000 -0.00085 -0.00085 3.12578 D54 0.01340 -0.00002 0.00000 -0.00056 -0.00054 0.01285 D55 1.90231 -0.00021 0.00000 -0.04452 -0.04449 1.85783 D56 -0.02669 -0.00007 0.00000 0.00027 0.00013 -0.02656 D57 -3.13044 -0.00005 0.00000 0.00097 0.00080 -3.12963 D58 -1.24272 -0.00014 0.00000 -0.04372 -0.04358 -1.28631 D59 3.11146 0.00000 0.00000 0.00106 0.00103 3.11249 D60 0.00771 0.00001 0.00000 0.00176 0.00170 0.00942 D61 -1.08829 0.00011 0.00000 -0.00686 -0.00657 -1.09486 D62 1.06167 0.00015 0.00000 -0.00607 -0.00595 1.05572 D63 3.07571 0.00010 0.00000 -0.00635 -0.00608 3.06963 D64 0.43358 -0.00002 0.00000 0.00115 0.00111 0.43468 D65 2.58354 0.00001 0.00000 0.00195 0.00173 2.58526 D66 -1.68561 -0.00004 0.00000 0.00167 0.00160 -1.68401 D67 -2.74355 -0.00004 0.00000 0.00049 0.00044 -2.74310 D68 -0.59359 0.00000 0.00000 0.00128 0.00106 -0.59252 D69 1.42045 -0.00005 0.00000 0.00100 0.00093 1.42139 D70 -0.60644 0.00009 0.00000 -0.00207 -0.00187 -0.60831 D71 1.50159 0.00004 0.00000 -0.00236 -0.00232 1.49927 D72 -2.76284 0.00002 0.00000 -0.00214 -0.00209 -2.76493 D73 -2.76894 0.00015 0.00000 -0.00253 -0.00255 -2.77149 D74 -0.66090 0.00010 0.00000 -0.00282 -0.00300 -0.66390 D75 1.35785 0.00008 0.00000 -0.00260 -0.00277 1.35508 D76 1.49561 0.00006 0.00000 -0.00237 -0.00229 1.49332 D77 -2.67954 0.00001 0.00000 -0.00266 -0.00274 -2.68228 D78 -0.66079 -0.00001 0.00000 -0.00244 -0.00251 -0.66330 D79 -0.66690 -0.00010 0.00000 -0.02733 -0.02732 -0.69422 D80 1.51963 -0.00022 0.00000 -0.02689 -0.02718 1.49245 D81 -2.70318 -0.00008 0.00000 -0.02718 -0.02736 -2.73054 D82 1.48252 -0.00007 0.00000 0.01873 0.01852 1.50104 D83 1.60963 -0.00015 0.00000 0.02743 0.02731 1.63694 D84 0.43484 -0.00009 0.00000 0.00128 0.00123 0.43607 D85 -2.73329 -0.00011 0.00000 0.00101 0.00095 -2.73234 D86 -0.63791 -0.00001 0.00000 0.01872 0.01851 -0.61940 D87 -0.51081 -0.00009 0.00000 0.02742 0.02731 -0.48350 D88 -1.68559 -0.00003 0.00000 0.00127 0.00123 -1.68437 D89 1.42946 -0.00006 0.00000 0.00099 0.00094 1.43040 D90 -2.65242 0.00002 0.00000 0.01866 0.01852 -2.63390 D91 -2.52532 -0.00006 0.00000 0.02736 0.02732 -2.49800 D92 2.58308 0.00001 0.00000 0.00122 0.00124 2.58432 D93 -0.58505 -0.00002 0.00000 0.00094 0.00095 -0.58410 D94 -1.73373 0.00021 0.00000 -0.01412 -0.01445 -1.74818 D95 0.42439 0.00015 0.00000 -0.01421 -0.01446 0.40992 D96 2.49004 0.00016 0.00000 -0.01416 -0.01444 2.47560 Item Value Threshold Converged? Maximum Force 0.001503 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.138892 0.001800 NO RMS Displacement 0.031351 0.001200 NO Predicted change in Energy=-1.734299D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.861449 -0.060989 -0.379226 2 6 0 1.691086 0.602773 -0.078426 3 6 0 1.655628 -0.630116 -0.617941 4 1 0 4.441029 -0.449634 0.467690 5 1 0 0.968174 1.323131 0.252528 6 1 0 0.899236 -1.322511 -0.921032 7 1 0 4.437130 0.301755 -1.240088 8 8 0 2.957313 -1.108901 -0.838333 9 8 0 3.016855 1.026593 0.101120 10 6 0 -1.371210 0.678246 1.425491 11 6 0 -1.229622 -0.765885 1.220753 12 6 0 -1.946828 -1.394075 0.275422 13 6 0 -2.938767 -0.660140 -0.580881 14 6 0 -2.626238 0.840808 -0.713451 15 6 0 -2.035968 1.431220 0.534986 16 1 0 -0.926111 1.094230 2.326543 17 1 0 -0.527355 -1.289289 1.865767 18 1 0 -1.873080 -2.465169 0.105748 19 1 0 -2.998475 -1.113952 -1.587828 20 1 0 -1.906824 0.998266 -1.546133 21 1 0 -2.160256 2.504583 0.653710 22 1 0 -3.545974 1.386462 -1.000948 23 1 0 -3.946172 -0.793375 -0.127783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289440 0.000000 3 C 2.290532 1.346235 0.000000 4 H 1.097372 2.994660 2.994933 0.000000 5 H 3.268936 1.072870 2.246215 3.905088 0.000000 6 H 3.264920 2.245825 1.069301 3.903173 2.895068 7 H 1.097303 2.996803 2.998700 1.865772 3.912131 8 O 1.458205 2.260667 1.404347 2.083685 3.325873 9 O 1.458392 1.403397 2.261564 2.083721 2.075561 10 C 5.584281 3.412495 3.879326 5.997634 2.695262 11 C 5.382919 3.477301 3.424018 5.729171 3.183042 12 C 5.995146 4.164977 3.789383 6.460159 3.985094 13 C 6.829537 4.825240 4.594642 7.456889 4.460058 14 C 6.558584 4.370264 4.528479 7.280563 3.753071 15 C 6.151586 3.866980 4.382491 6.744897 3.019327 16 H 5.619293 3.588193 4.278871 5.886004 2.818200 17 H 5.080386 3.504464 3.371755 5.229195 3.415244 18 H 6.236995 4.706322 4.042639 6.637873 4.737667 19 H 7.044715 5.217032 4.778646 7.746786 5.006055 20 H 5.979688 3.905834 4.025449 6.815214 3.406807 21 H 6.626466 4.357264 5.099452 7.234568 3.368063 22 H 7.573082 5.375129 5.591954 8.325885 4.685375 23 H 7.845926 5.807783 5.625573 8.415336 5.364236 6 7 8 9 10 6 H 0.000000 7 H 3.905987 0.000000 8 O 2.070784 2.083558 0.000000 9 O 3.323762 2.083605 2.333763 0.000000 10 C 3.829376 6.401864 5.201432 4.596783 0.000000 11 C 3.070686 6.269583 4.678452 4.743324 1.465427 12 C 3.088156 6.776986 5.037100 5.525230 2.438957 13 C 3.909565 7.467506 5.918734 6.227328 2.876463 14 C 4.141498 7.103456 5.915488 5.704606 2.485275 15 C 4.280005 6.806436 5.768108 5.087532 1.342339 16 H 4.440639 6.489471 5.472770 4.528142 1.087681 17 H 3.130896 6.068267 4.414477 4.586798 2.185664 18 H 3.169492 7.020391 5.105237 6.008651 3.445962 19 H 3.959831 7.577161 6.002764 6.604443 3.865237 20 H 3.694690 6.389409 5.347986 5.191999 3.036420 21 H 5.146548 7.208635 6.439951 5.412235 2.133952 22 H 5.206228 8.060008 6.967497 6.664441 3.334482 23 H 4.938340 8.527384 6.947124 7.200585 3.347949 11 12 13 14 15 11 C 0.000000 12 C 1.342631 0.000000 13 C 2.485607 1.501951 0.000000 14 C 2.876307 2.536567 1.538861 0.000000 15 C 2.438799 2.838593 2.536531 1.501865 0.000000 16 H 2.185158 3.382399 3.947367 3.492308 2.134250 17 H 1.087738 2.134263 3.492394 3.949049 3.383499 18 H 2.131864 1.086955 2.205738 3.488240 3.923344 19 H 3.337382 2.157807 1.106098 2.173519 3.451182 20 H 3.350595 3.007152 2.178744 1.111625 2.129597 21 H 3.447257 3.922779 3.485077 2.203273 1.087038 22 H 3.864458 3.452213 2.175715 1.107387 2.154347 23 H 3.032977 2.126215 1.112616 2.180777 3.006154 16 17 18 19 20 16 H 0.000000 17 H 2.460180 0.000000 18 H 4.300931 2.508253 0.000000 19 H 4.949046 4.250234 2.441414 0.000000 20 H 3.996077 4.333233 3.837347 2.378004 0.000000 21 H 2.512087 4.304523 5.008111 4.338306 2.678158 22 H 4.245147 4.948713 4.342627 2.626071 1.770518 23 H 4.325221 3.988544 2.673414 1.769924 3.062782 21 22 23 21 H 0.000000 22 H 2.430699 0.000000 23 H 3.831026 2.382072 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.746139 -0.003472 -0.064352 2 6 0 1.545153 0.620095 -0.155786 3 6 0 1.580275 -0.721210 -0.265398 4 1 0 4.259992 -0.070321 0.902971 5 1 0 0.782478 1.374268 -0.131328 6 1 0 0.866302 -1.508802 -0.380933 7 1 0 4.384896 0.088157 -0.951858 8 8 0 2.905330 -1.184386 -0.221971 9 8 0 2.842210 1.140410 -0.027578 10 6 0 -1.633944 1.034661 1.013229 11 6 0 -1.446396 -0.389952 1.300945 12 6 0 -2.068476 -1.322467 0.561966 13 6 0 -2.999331 -0.951454 -0.556835 14 6 0 -2.707182 0.439054 -1.147790 15 6 0 -2.236353 1.427851 -0.120075 16 1 0 -1.274917 1.739620 1.759676 17 1 0 -0.790566 -0.643685 2.130814 18 1 0 -1.959019 -2.386297 0.756274 19 1 0 -2.964725 -1.708437 -1.362585 20 1 0 -1.923455 0.352427 -1.931357 21 1 0 -2.391909 2.475017 -0.366848 22 1 0 -3.610257 0.819171 -1.663808 23 1 0 -4.038450 -0.977937 -0.160040 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2123267 0.4929979 0.4594156 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 343.4563272110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006187 0.000890 0.000564 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590670179716E-01 A.U. after 13 cycles NFock= 12 Conv=0.80D-08 -V/T= 0.9984 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 -0.000052073 -0.000044261 -0.000073126 2 6 -0.001248616 -0.000949469 0.000149690 3 6 0.000153770 0.001651313 0.000150252 4 1 0.000006169 0.000012129 -0.000007330 5 1 0.001206873 -0.000841611 -0.000546264 6 1 0.000136689 0.000247769 0.000424324 7 1 -0.000000030 -0.000007375 -0.000012571 8 8 0.000020372 0.000004595 0.000051649 9 8 -0.000349197 -0.000097035 -0.000142116 10 6 0.000019290 -0.000209114 0.000213950 11 6 -0.000161567 0.000152813 -0.000082950 12 6 0.000320845 -0.000052582 0.000220462 13 6 -0.000089077 -0.000649385 0.000411010 14 6 0.000065709 0.000651551 -0.000008850 15 6 0.000081600 0.000272600 -0.000120760 16 1 -0.000028886 0.000012852 -0.000011332 17 1 -0.000028077 -0.000006105 0.000011506 18 1 -0.000222461 -0.000002680 -0.000161727 19 1 0.000107728 -0.000491411 -0.000347626 20 1 0.000102738 0.000349995 -0.000177222 21 1 0.000086470 0.000008347 0.000105680 22 1 -0.000079442 0.000001654 -0.000008754 23 1 -0.000048826 -0.000014591 -0.000037894 ------------------------------------------------------------------- Cartesian Forces: Max 0.001651313 RMS 0.000384733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001490189 RMS 0.000192599 Search for a saddle point. Step number 95 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 74 77 78 81 88 94 95 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00015 0.00010 0.00012 0.00178 0.00328 Eigenvalues --- 0.00552 0.00626 0.00863 0.00888 0.01047 Eigenvalues --- 0.01442 0.01489 0.01573 0.01664 0.01768 Eigenvalues --- 0.02149 0.02256 0.02408 0.02607 0.02911 Eigenvalues --- 0.03085 0.03300 0.03676 0.03996 0.04607 Eigenvalues --- 0.04666 0.05537 0.05656 0.05676 0.05821 Eigenvalues --- 0.06541 0.07262 0.08510 0.08698 0.08889 Eigenvalues --- 0.09976 0.10203 0.11241 0.13364 0.18146 Eigenvalues --- 0.20525 0.21481 0.22669 0.22932 0.23572 Eigenvalues --- 0.23932 0.25089 0.25365 0.26222 0.26481 Eigenvalues --- 0.26623 0.27609 0.28457 0.29243 0.30169 Eigenvalues --- 0.31726 0.32320 0.32737 0.39247 0.42104 Eigenvalues --- 0.58035 0.59035 0.67606 Eigenvectors required to have negative eigenvalues: R14 D17 R8 D25 A15 1 0.55229 -0.25210 0.21228 -0.20186 0.20139 D33 D27 R13 D11 D12 1 -0.20133 -0.19521 0.19454 0.16440 0.15788 RFO step: Lambda0=1.134230172D-04 Lambda=-5.76531065D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.04040936 RMS(Int)= 0.00230083 Iteration 2 RMS(Cart)= 0.00248815 RMS(Int)= 0.00038973 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00038972 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07373 -0.00001 0.00000 0.00000 0.00000 2.07373 R2 2.07360 0.00001 0.00000 0.00003 0.00003 2.07363 R3 2.75561 -0.00029 0.00000 0.00052 0.00047 2.75608 R4 2.75596 -0.00013 0.00000 0.00019 0.00016 2.75612 R5 2.54401 -0.00149 0.00000 -0.00127 -0.00103 2.54299 R6 2.02743 -0.00109 0.00000 -0.00218 -0.00124 2.02619 R7 2.65204 -0.00025 0.00000 -0.00037 -0.00034 2.65170 R8 7.30753 -0.00041 0.00000 0.08550 0.08432 7.39186 R9 2.02069 -0.00026 0.00000 -0.00040 -0.00005 2.02064 R10 2.65383 0.00002 0.00000 0.00010 0.00010 2.65393 R11 5.70570 0.00041 0.00000 0.05077 0.05122 5.75692 R12 6.43793 -0.00008 0.00000 0.04344 0.04361 6.48154 R13 5.83577 -0.00003 0.00000 0.07313 0.07389 5.90965 R14 7.48300 -0.00004 0.00000 0.23346 0.23315 7.71615 R15 2.76926 -0.00014 0.00000 -0.00036 -0.00031 2.76895 R16 2.53665 0.00012 0.00000 0.00007 0.00009 2.53674 R17 2.05542 -0.00002 0.00000 0.00005 0.00005 2.05547 R18 2.53721 -0.00009 0.00000 -0.00041 -0.00045 2.53676 R19 2.05553 -0.00001 0.00000 0.00006 0.00006 2.05558 R20 2.83828 -0.00003 0.00000 -0.00030 -0.00003 2.83824 R21 2.05405 0.00001 0.00000 0.00002 0.00002 2.05407 R22 2.90803 0.00097 0.00000 0.00116 0.00090 2.90893 R23 2.09022 0.00041 0.00000 0.00141 0.00098 2.09121 R24 2.10254 0.00003 0.00000 0.00000 0.00000 2.10254 R25 2.83811 0.00019 0.00000 0.00038 0.00032 2.83843 R26 2.10067 0.00022 0.00000 -0.00080 -0.00042 2.10024 R27 2.09266 0.00007 0.00000 0.00010 0.00010 2.09276 R28 2.05420 0.00001 0.00000 0.00008 0.00008 2.05428 A1 2.03249 -0.00001 0.00000 -0.00002 -0.00002 2.03247 A2 1.89225 0.00007 0.00000 -0.00028 -0.00033 1.89192 A3 1.89208 0.00005 0.00000 0.00006 0.00012 1.89220 A4 1.89215 0.00006 0.00000 0.00025 0.00031 1.89246 A5 1.89199 0.00009 0.00000 -0.00012 -0.00017 1.89182 A6 1.85515 -0.00029 0.00000 0.00011 0.00010 1.85525 A7 2.37572 0.00019 0.00000 0.00190 0.00147 2.37719 A8 1.93128 0.00003 0.00000 0.00150 0.00137 1.93264 A9 1.80738 0.00018 0.00000 0.02872 0.02813 1.83551 A10 1.97611 -0.00022 0.00000 -0.00335 -0.00280 1.97330 A11 2.54190 -0.00021 0.00000 -0.03311 -0.03324 2.50866 A12 2.38216 0.00005 0.00000 0.00013 0.00031 2.38247 A13 1.92912 0.00028 0.00000 -0.00065 -0.00064 1.92848 A14 1.97188 -0.00032 0.00000 0.00050 0.00032 1.97220 A15 1.91956 0.00008 0.00000 0.07326 0.07330 1.99286 A16 0.66511 0.00006 0.00000 -0.00517 -0.00512 0.65999 A17 2.16169 0.00011 0.00000 -0.01871 -0.01955 2.14214 A18 2.36015 0.00017 0.00000 -0.04572 -0.04550 2.31465 A19 0.57224 0.00004 0.00000 -0.02415 -0.02414 0.54810 A20 1.85490 -0.00012 0.00000 0.00000 0.00003 1.85493 A21 1.85432 0.00010 0.00000 -0.00096 -0.00085 1.85347 A22 2.10360 0.00004 0.00000 0.00090 0.00075 2.10435 A23 2.04103 0.00001 0.00000 -0.00034 -0.00026 2.04077 A24 2.13849 -0.00004 0.00000 -0.00057 -0.00049 2.13800 A25 2.10347 0.00020 0.00000 0.00024 0.00019 2.10366 A26 2.04174 -0.00009 0.00000 -0.00022 -0.00019 2.04155 A27 2.13798 -0.00011 0.00000 -0.00003 0.00000 2.13798 A28 1.33835 -0.00008 0.00000 -0.02883 -0.02877 1.30958 A29 1.95676 -0.00006 0.00000 0.06325 0.06330 2.02006 A30 1.47046 0.00019 0.00000 -0.02916 -0.02878 1.44167 A31 2.12419 0.00004 0.00000 0.00004 0.00025 2.12444 A32 2.13497 0.00011 0.00000 0.00124 0.00058 2.13555 A33 2.02343 -0.00015 0.00000 -0.00128 -0.00083 2.02260 A34 1.97317 -0.00013 0.00000 0.00189 0.00157 1.97474 A35 1.93284 -0.00004 0.00000 -0.00108 -0.00093 1.93191 A36 1.88314 0.00000 0.00000 -0.00025 -0.00024 1.88290 A37 1.90997 0.00012 0.00000 0.00008 0.00004 1.91002 A38 1.91322 0.00009 0.00000 -0.00097 -0.00068 1.91254 A39 1.84702 -0.00002 0.00000 0.00021 0.00013 1.84715 A40 1.97321 -0.00010 0.00000 0.00008 0.00027 1.97348 A41 1.91147 -0.00001 0.00000 0.00069 0.00038 1.91185 A42 1.91165 0.00010 0.00000 -0.00057 -0.00041 1.91123 A43 1.88876 0.00002 0.00000 0.00019 0.00018 1.88893 A44 1.92680 0.00004 0.00000 0.00009 -0.00008 1.92672 A45 1.84756 -0.00005 0.00000 -0.00049 -0.00036 1.84719 A46 1.05613 0.00006 0.00000 -0.02863 -0.02853 1.02760 A47 1.73424 -0.00009 0.00000 0.01508 0.01485 1.74909 A48 1.91672 -0.00002 0.00000 0.01328 0.01316 1.92988 A49 1.10319 0.00004 0.00000 -0.01290 -0.01337 1.08982 A50 1.87466 -0.00018 0.00000 -0.00437 -0.00462 1.87004 A51 1.73081 0.00009 0.00000 0.01712 0.01771 1.74851 A52 2.12418 -0.00003 0.00000 0.00024 0.00032 2.12451 A53 2.13892 -0.00004 0.00000 -0.00055 -0.00029 2.13863 A54 2.01975 0.00007 0.00000 0.00033 -0.00002 2.01973 A55 1.38491 -0.00008 0.00000 -0.01196 -0.01259 1.37232 A56 1.73572 0.00005 0.00000 -0.00189 -0.00216 1.73356 D1 2.02625 -0.00003 0.00000 0.00074 0.00066 2.02691 D2 -2.03549 0.00005 0.00000 0.00070 0.00062 -2.03487 D3 -0.00470 0.00003 0.00000 0.00074 0.00063 -0.00407 D4 -2.02831 0.00002 0.00000 0.00086 0.00078 -2.02753 D5 2.03366 -0.00006 0.00000 0.00092 0.00083 2.03449 D6 0.00276 -0.00003 0.00000 0.00063 0.00050 0.00326 D7 0.01949 -0.00011 0.00000 0.00035 0.00067 0.02016 D8 -3.12980 -0.00002 0.00000 -0.00244 -0.00180 -3.13160 D9 -3.13734 -0.00008 0.00000 0.00523 0.00447 -3.13287 D10 -0.00345 0.00001 0.00000 0.00244 0.00201 -0.00144 D11 0.06130 -0.00008 0.00000 0.03815 0.03861 0.09991 D12 -3.08799 0.00001 0.00000 0.03535 0.03614 -3.05185 D13 -0.51338 -0.00006 0.00000 0.01261 0.01361 -0.49976 D14 2.64374 -0.00008 0.00000 0.00761 0.00971 2.65345 D15 0.00031 0.00001 0.00000 -0.00187 -0.00153 -0.00122 D16 3.13041 0.00004 0.00000 0.00185 0.00137 3.13177 D17 3.04353 0.00003 0.00000 -0.05329 -0.05229 2.99124 D18 1.42918 -0.00006 0.00000 -0.04684 -0.04737 1.38182 D19 -0.68692 -0.00006 0.00000 -0.04295 -0.04347 -0.73040 D20 -2.81282 -0.00009 0.00000 -0.05681 -0.05725 -2.87006 D21 -1.61774 -0.00007 0.00000 0.00323 0.00243 -1.61530 D22 2.54934 -0.00008 0.00000 0.00713 0.00632 2.55567 D23 0.42345 -0.00011 0.00000 -0.00673 -0.00745 0.41600 D24 -0.45418 0.00002 0.00000 0.01191 0.01184 -0.44235 D25 0.25149 0.00014 0.00000 -0.03012 -0.02950 0.22199 D26 2.69524 -0.00007 0.00000 0.01475 0.01435 2.70959 D27 -2.88228 0.00005 0.00000 -0.02728 -0.02699 -2.90926 D28 0.00508 -0.00002 0.00000 -0.00194 -0.00161 0.00347 D29 3.14092 0.00005 0.00000 -0.00403 -0.00345 3.13746 D30 2.28298 0.00009 0.00000 0.01101 0.01146 2.29444 D31 0.23565 0.00005 0.00000 0.01016 0.01030 0.24595 D32 -1.87191 0.00000 0.00000 0.00354 0.00388 -1.86804 D33 2.16100 -0.00006 0.00000 -0.05976 -0.05992 2.10108 D34 -0.31007 -0.00007 0.00000 -0.01406 -0.01423 -0.32430 D35 -0.37462 0.00003 0.00000 -0.04315 -0.04213 -0.41674 D36 1.70460 0.00005 0.00000 -0.05553 -0.05522 1.64938 D37 -2.55937 -0.00004 0.00000 -0.06335 -0.06340 -2.62277 D38 -2.51244 -0.00013 0.00000 0.01062 0.01069 -2.50175 D39 -0.43323 -0.00011 0.00000 -0.00176 -0.00240 -0.43563 D40 1.58599 -0.00020 0.00000 -0.00958 -0.01058 1.57541 D41 -0.89921 0.00004 0.00000 -0.01983 -0.02032 -0.91953 D42 0.56731 0.00004 0.00000 -0.01301 -0.01316 0.55415 D43 -0.20079 -0.00001 0.00000 0.00237 0.00253 -0.19826 D44 2.94321 -0.00006 0.00000 0.00325 0.00323 2.94644 D45 2.92932 0.00004 0.00000 0.00182 0.00217 2.93150 D46 -0.20987 -0.00001 0.00000 0.00270 0.00288 -0.20699 D47 -1.46876 0.00006 0.00000 -0.00079 -0.00053 -1.46930 D48 -1.68089 0.00019 0.00000 0.01245 0.01314 -1.66775 D49 -0.02795 0.00000 0.00000 -0.00064 -0.00062 -0.02857 D50 -3.14088 0.00002 0.00000 -0.00146 -0.00114 3.14117 D51 1.68497 0.00000 0.00000 -0.00022 -0.00016 1.68481 D52 1.47284 0.00014 0.00000 0.01302 0.01351 1.48635 D53 3.12578 -0.00005 0.00000 -0.00007 -0.00025 3.12553 D54 0.01285 -0.00003 0.00000 -0.00089 -0.00077 0.01209 D55 1.85783 -0.00018 0.00000 0.05841 0.05842 1.91624 D56 -0.02656 -0.00007 0.00000 0.00052 0.00025 -0.02631 D57 -3.12963 -0.00005 0.00000 0.00034 0.00019 -3.12945 D58 -1.28631 -0.00012 0.00000 0.05748 0.05767 -1.22863 D59 3.11249 -0.00001 0.00000 -0.00042 -0.00049 3.11200 D60 0.00942 0.00001 0.00000 -0.00059 -0.00056 0.00886 D61 -1.09486 0.00011 0.00000 -0.00696 -0.00657 -1.10143 D62 1.05572 0.00013 0.00000 -0.00630 -0.00607 1.04965 D63 3.06963 0.00009 0.00000 -0.00677 -0.00655 3.06308 D64 0.43468 0.00000 0.00000 -0.00453 -0.00436 0.43032 D65 2.58526 0.00002 0.00000 -0.00387 -0.00386 2.58140 D66 -1.68401 -0.00003 0.00000 -0.00434 -0.00434 -1.68835 D67 -2.74310 -0.00002 0.00000 -0.00432 -0.00427 -2.74738 D68 -0.59252 0.00000 0.00000 -0.00365 -0.00377 -0.59630 D69 1.42139 -0.00004 0.00000 -0.00412 -0.00425 1.41713 D70 -0.60831 0.00008 0.00000 0.00598 0.00596 -0.60235 D71 1.49927 0.00004 0.00000 0.00675 0.00663 1.50590 D72 -2.76493 0.00003 0.00000 0.00624 0.00618 -2.75875 D73 -2.77149 0.00015 0.00000 0.00598 0.00602 -2.76547 D74 -0.66390 0.00010 0.00000 0.00676 0.00669 -0.65722 D75 1.35508 0.00010 0.00000 0.00624 0.00624 1.36132 D76 1.49332 0.00006 0.00000 0.00623 0.00622 1.49954 D77 -2.68228 0.00001 0.00000 0.00700 0.00689 -2.67539 D78 -0.66330 0.00000 0.00000 0.00649 0.00644 -0.65686 D79 -0.69422 -0.00009 0.00000 0.03803 0.03780 -0.65642 D80 1.49245 -0.00021 0.00000 0.03974 0.03918 1.53164 D81 -2.73054 -0.00006 0.00000 0.03876 0.03848 -2.69206 D82 1.50104 -0.00006 0.00000 -0.02863 -0.02865 1.47238 D83 1.63694 -0.00014 0.00000 -0.02149 -0.02211 1.61483 D84 0.43607 -0.00009 0.00000 -0.00393 -0.00388 0.43219 D85 -2.73234 -0.00011 0.00000 -0.00317 -0.00340 -2.73574 D86 -0.61940 -0.00001 0.00000 -0.02968 -0.02944 -0.64884 D87 -0.48350 -0.00008 0.00000 -0.02254 -0.02289 -0.50639 D88 -1.68437 -0.00003 0.00000 -0.00498 -0.00466 -1.68903 D89 1.43040 -0.00005 0.00000 -0.00422 -0.00418 1.42622 D90 -2.63390 0.00002 0.00000 -0.02925 -0.02906 -2.66296 D91 -2.49800 -0.00005 0.00000 -0.02211 -0.02252 -2.52052 D92 2.58432 0.00000 0.00000 -0.00455 -0.00429 2.58003 D93 -0.58410 -0.00002 0.00000 -0.00379 -0.00381 -0.58790 D94 -1.74818 0.00024 0.00000 0.01940 0.01972 -1.72846 D95 0.40992 0.00013 0.00000 0.02005 0.02040 0.43033 D96 2.47560 0.00016 0.00000 0.01998 0.02021 2.49581 Item Value Threshold Converged? Maximum Force 0.001490 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.166237 0.001800 NO RMS Displacement 0.042231 0.001200 NO Predicted change in Energy= 2.621302D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.889288 -0.057513 -0.340503 2 6 0 1.703280 0.582406 -0.117543 3 6 0 1.698341 -0.670912 -0.607493 4 1 0 4.454097 -0.402152 0.534963 5 1 0 0.964042 1.305569 0.165666 6 1 0 0.959670 -1.385616 -0.902309 7 1 0 4.480024 0.278976 -1.201848 8 8 0 3.011988 -1.137825 -0.776804 9 8 0 3.017370 1.035405 0.074753 10 6 0 -1.355676 0.680835 1.401546 11 6 0 -1.208386 -0.759511 1.176371 12 6 0 -1.948838 -1.383629 0.246732 13 6 0 -2.972713 -0.649525 -0.570934 14 6 0 -2.682375 0.857242 -0.693065 15 6 0 -2.056091 1.438061 0.542461 16 1 0 -0.884663 1.090878 2.292121 17 1 0 -0.482643 -1.283778 1.794175 18 1 0 -1.871796 -2.452124 0.062663 19 1 0 -3.055827 -1.091647 -1.581985 20 1 0 -1.994793 1.035243 -1.547908 21 1 0 -2.185992 2.508738 0.678549 22 1 0 -3.618122 1.395238 -0.940784 23 1 0 -3.965164 -0.800331 -0.091135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288632 0.000000 3 C 2.290805 1.345690 0.000000 4 H 1.097372 2.993679 2.995268 0.000000 5 H 3.266690 1.072215 2.245761 3.902969 0.000000 6 H 3.265294 2.245423 1.069277 3.904353 2.895352 7 H 1.097320 2.996347 2.998884 1.865776 3.909746 8 O 1.458454 2.259765 1.404401 2.083657 3.324530 9 O 1.458475 1.403217 2.262037 2.083878 2.073019 10 C 5.575799 3.416801 3.897496 5.973047 2.701626 11 C 5.364698 3.457276 3.411610 5.709888 3.163151 12 C 6.015575 4.163648 3.813081 6.484131 3.965253 13 C 6.891344 4.856761 4.671246 7.512769 4.456793 14 C 6.644384 4.431787 4.640393 7.350058 3.772900 15 C 6.193860 3.911601 4.457120 6.765278 3.046430 16 H 5.571366 3.572461 4.264220 5.815419 2.825883 17 H 5.017405 3.451894 3.301561 5.170521 3.383734 18 H 6.251943 4.692762 4.045702 6.666511 4.708804 19 H 7.130591 5.253204 4.871218 7.832996 4.996026 20 H 6.105272 3.990833 4.175474 6.927672 3.429886 21 H 6.673315 4.412590 5.181903 7.251529 3.410774 22 H 7.670204 5.445708 5.713566 8.400545 4.714711 23 H 7.893439 5.834717 5.688467 8.451893 5.366361 6 7 8 9 10 6 H 0.000000 7 H 3.905571 0.000000 8 O 2.071029 2.084015 0.000000 9 O 3.324173 2.083567 2.334118 0.000000 10 C 3.865074 6.402698 5.208572 4.583626 0.000000 11 C 3.068124 6.252391 4.665787 4.721472 1.465263 12 C 3.127255 6.796537 5.071276 5.526711 2.438739 13 C 4.014383 7.536807 6.008116 6.255956 2.876690 14 C 4.282370 7.203695 6.034325 5.753988 2.485688 15 C 4.376680 6.863447 5.836187 5.110860 1.342386 16 H 4.442856 6.453439 5.437767 4.488392 1.087709 17 H 3.059684 6.003868 4.340931 4.537083 2.185417 18 H 3.175817 7.028764 5.126737 6.005576 3.445928 19 H 4.083209 7.668909 6.121179 6.644762 3.864410 20 H 3.873785 6.528013 5.512230 5.268283 3.038643 21 H 5.249790 7.276228 6.514174 5.441530 2.133864 22 H 5.356380 8.178885 7.099412 6.722391 3.333998 23 H 5.025391 8.586023 7.018881 7.221719 3.351325 11 12 13 14 15 11 C 0.000000 12 C 1.342394 0.000000 13 C 2.485562 1.501934 0.000000 14 C 2.877729 2.538267 1.539337 0.000000 15 C 2.439215 2.839172 2.537294 1.502034 0.000000 16 H 2.184864 3.382199 3.947915 3.492519 2.134032 17 H 1.087769 2.134075 3.492344 3.950842 3.383923 18 H 2.131993 1.086967 2.205181 3.489995 3.923992 19 H 3.336448 2.157518 1.106619 2.174354 3.451401 20 H 3.355782 3.012273 2.179277 1.111400 2.129709 21 H 3.447461 3.923421 3.486368 2.203443 1.087080 22 H 3.864210 3.452363 2.175867 1.107441 2.154481 23 H 3.034479 2.126020 1.112614 2.180692 3.009386 16 17 18 19 20 16 H 0.000000 17 H 2.459382 0.000000 18 H 4.300904 2.508568 0.000000 19 H 4.948340 4.249312 2.440839 0.000000 20 H 3.997662 4.339813 3.843279 2.377103 0.000000 21 H 2.511453 4.304555 5.008810 4.339286 2.676724 22 H 4.244538 4.948571 4.342667 2.629052 1.770139 23 H 4.329673 3.989494 2.671004 1.770422 3.061680 21 22 23 21 H 0.000000 22 H 2.431690 0.000000 23 H 3.835076 2.379678 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.764914 0.031401 -0.058266 2 6 0 1.551951 0.601662 -0.182520 3 6 0 1.618447 -0.739268 -0.273999 4 1 0 4.268891 -0.010210 0.915644 5 1 0 0.773966 1.339474 -0.178443 6 1 0 0.924201 -1.544256 -0.389622 7 1 0 4.411691 0.125568 -0.939698 8 8 0 2.953229 -1.170990 -0.208299 9 8 0 2.834600 1.154593 -0.047990 10 6 0 -1.617408 0.997474 1.031163 11 6 0 -1.414817 -0.435912 1.257786 12 6 0 -2.063879 -1.342871 0.510682 13 6 0 -3.040216 -0.934959 -0.555236 14 6 0 -2.781417 0.480030 -1.103311 15 6 0 -2.268775 1.430868 -0.059659 16 1 0 -1.228146 1.675578 1.787312 17 1 0 -0.725638 -0.717448 2.050888 18 1 0 -1.944380 -2.412817 0.660455 19 1 0 -3.032671 -1.660547 -1.390742 20 1 0 -2.034414 0.429669 -1.924688 21 1 0 -2.437280 2.486097 -0.259259 22 1 0 -3.709035 0.874222 -1.562184 23 1 0 -4.062614 -0.984706 -0.119188 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2415651 0.4866145 0.4522147 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.9530075418 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.011350 -0.002683 -0.001837 Ang= -1.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590322554864E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9984 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 -0.000004552 -0.000103741 -0.000064395 2 6 -0.001308933 -0.000150746 0.000215260 3 6 0.000252651 0.001176906 -0.000136251 4 1 0.000006852 0.000006462 -0.000014284 5 1 0.000753027 -0.000694080 -0.000322942 6 1 0.000188301 0.000235078 0.000481086 7 1 -0.000022287 -0.000038610 -0.000013628 8 8 0.000170788 0.000023042 0.000015933 9 8 -0.000153105 -0.000467859 -0.000173523 10 6 -0.000023632 -0.000043316 0.000193169 11 6 -0.000029427 0.000177716 0.000066314 12 6 0.000140666 -0.000057466 -0.000026264 13 6 -0.000121317 -0.000542067 0.000184853 14 6 0.000046380 0.000414126 0.000188708 15 6 0.000040140 0.000117422 -0.000184206 16 1 -0.000013022 0.000024122 0.000001920 17 1 -0.000009201 -0.000007500 0.000024576 18 1 -0.000194426 -0.000005260 -0.000123827 19 1 0.000111507 -0.000328110 -0.000149785 20 1 0.000161247 0.000313882 -0.000202510 21 1 0.000109781 -0.000012620 0.000067220 22 1 -0.000058278 -0.000009053 0.000025603 23 1 -0.000043160 -0.000028325 -0.000053026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001308933 RMS 0.000298199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000961083 RMS 0.000145816 Search for a saddle point. Step number 96 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 77 78 79 80 81 83 86 88 92 93 94 95 96 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00002 0.00005 0.00015 0.00183 0.00323 Eigenvalues --- 0.00554 0.00627 0.00854 0.00887 0.01049 Eigenvalues --- 0.01442 0.01478 0.01587 0.01658 0.01777 Eigenvalues --- 0.02153 0.02259 0.02418 0.02609 0.02913 Eigenvalues --- 0.03075 0.03296 0.03671 0.03991 0.04621 Eigenvalues --- 0.04689 0.05519 0.05641 0.05673 0.05807 Eigenvalues --- 0.06478 0.07264 0.08514 0.08659 0.08890 Eigenvalues --- 0.09969 0.10200 0.11255 0.13574 0.18167 Eigenvalues --- 0.20519 0.21484 0.22716 0.22938 0.23562 Eigenvalues --- 0.23934 0.25092 0.25385 0.26218 0.26477 Eigenvalues --- 0.26627 0.27604 0.28474 0.29241 0.30103 Eigenvalues --- 0.31665 0.32323 0.32760 0.39226 0.42110 Eigenvalues --- 0.57961 0.59079 0.67562 Eigenvectors required to have negative eigenvalues: R12 R14 R11 D22 D27 1 -0.48897 -0.24947 -0.23412 -0.21244 0.21004 D25 D17 R8 D13 D21 1 0.20355 0.18724 -0.18583 -0.17891 -0.17790 RFO step: Lambda0=1.023909630D-04 Lambda=-8.04646601D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.03485243 RMS(Int)= 0.00335704 Iteration 2 RMS(Cart)= 0.00285075 RMS(Int)= 0.00041040 Iteration 3 RMS(Cart)= 0.00000607 RMS(Int)= 0.00041037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07373 -0.00001 0.00000 0.00000 0.00000 2.07374 R2 2.07363 -0.00001 0.00000 0.00006 0.00006 2.07369 R3 2.75608 -0.00038 0.00000 -0.00070 -0.00056 2.75552 R4 2.75612 -0.00006 0.00000 -0.00058 -0.00045 2.75566 R5 2.54299 -0.00096 0.00000 -0.00183 -0.00174 2.54124 R6 2.02619 -0.00077 0.00000 -0.00317 -0.00256 2.02363 R7 2.65170 -0.00011 0.00000 0.00110 0.00104 2.65273 R8 7.39186 -0.00032 0.00000 0.04464 0.04428 7.43614 R9 2.02064 -0.00030 0.00000 -0.00108 -0.00097 2.01967 R10 2.65393 0.00011 0.00000 -0.00014 -0.00020 2.65374 R11 5.75692 0.00029 0.00000 0.09626 0.09736 5.85428 R12 6.48154 -0.00010 0.00000 0.24721 0.24682 6.72837 R13 5.90965 0.00003 0.00000 0.01978 0.01919 5.92885 R14 7.71615 -0.00003 0.00000 -0.03229 -0.03199 7.68415 R15 2.76895 -0.00009 0.00000 -0.00079 -0.00096 2.76799 R16 2.53674 0.00003 0.00000 -0.00028 -0.00046 2.53628 R17 2.05547 0.00001 0.00000 0.00016 0.00016 2.05563 R18 2.53676 0.00011 0.00000 -0.00016 -0.00009 2.53666 R19 2.05558 0.00001 0.00000 0.00031 0.00031 2.05590 R20 2.83824 -0.00006 0.00000 -0.00005 0.00006 2.83831 R21 2.05407 0.00001 0.00000 0.00034 0.00034 2.05441 R22 2.90893 0.00073 0.00000 0.00240 0.00216 2.91109 R23 2.09121 0.00019 0.00000 0.00135 0.00161 2.09282 R24 2.10254 0.00002 0.00000 -0.00008 -0.00008 2.10246 R25 2.83843 0.00009 0.00000 -0.00139 -0.00135 2.83708 R26 2.10024 0.00026 0.00000 -0.00004 -0.00083 2.09941 R27 2.09276 0.00004 0.00000 0.00049 0.00049 2.09326 R28 2.05428 -0.00002 0.00000 0.00028 0.00028 2.05456 A1 2.03247 0.00000 0.00000 -0.00003 -0.00003 2.03244 A2 1.89192 0.00006 0.00000 0.00011 0.00007 1.89198 A3 1.89220 0.00005 0.00000 0.00041 0.00035 1.89255 A4 1.89246 0.00002 0.00000 0.00023 0.00022 1.89268 A5 1.89182 0.00009 0.00000 -0.00002 -0.00001 1.89181 A6 1.85525 -0.00026 0.00000 -0.00078 -0.00067 1.85458 A7 2.37719 0.00020 0.00000 0.00008 0.00001 2.37721 A8 1.93264 -0.00029 0.00000 -0.00229 -0.00220 1.93044 A9 1.83551 0.00017 0.00000 -0.03514 -0.03555 1.79996 A10 1.97330 0.00009 0.00000 0.00223 0.00221 1.97552 A11 2.50866 0.00012 0.00000 0.03474 0.03478 2.54345 A12 2.38247 -0.00005 0.00000 -0.00104 -0.00170 2.38077 A13 1.92848 0.00037 0.00000 0.00195 0.00201 1.93049 A14 1.97220 -0.00032 0.00000 -0.00088 -0.00028 1.97192 A15 1.99286 0.00001 0.00000 -0.02380 -0.02489 1.96797 A16 0.65999 0.00004 0.00000 -0.02423 -0.02409 0.63590 A17 2.14214 0.00013 0.00000 0.01602 0.01562 2.15776 A18 2.31465 0.00016 0.00000 0.05568 0.05535 2.37001 A19 0.54810 0.00001 0.00000 0.00353 0.00356 0.55166 A20 1.85493 -0.00011 0.00000 -0.00038 -0.00050 1.85443 A21 1.85347 0.00029 0.00000 0.00150 0.00137 1.85484 A22 2.10435 0.00002 0.00000 0.00031 0.00011 2.10446 A23 2.04077 0.00002 0.00000 0.00027 0.00037 2.04114 A24 2.13800 -0.00004 0.00000 -0.00058 -0.00048 2.13752 A25 2.10366 0.00012 0.00000 0.00131 0.00148 2.10514 A26 2.04155 -0.00007 0.00000 -0.00039 -0.00047 2.04107 A27 2.13798 -0.00006 0.00000 -0.00092 -0.00101 2.13697 A28 1.30958 -0.00005 0.00000 -0.01387 -0.01442 1.29515 A29 2.02006 -0.00003 0.00000 -0.02063 -0.02058 1.99947 A30 1.44167 0.00014 0.00000 0.03465 0.03498 1.47665 A31 2.12444 0.00003 0.00000 0.00243 0.00233 2.12677 A32 2.13555 0.00010 0.00000 0.00090 0.00079 2.13634 A33 2.02260 -0.00013 0.00000 -0.00337 -0.00315 2.01945 A34 1.97474 -0.00014 0.00000 0.00336 0.00317 1.97791 A35 1.93191 -0.00004 0.00000 -0.00354 -0.00320 1.92872 A36 1.88290 0.00002 0.00000 0.00000 -0.00012 1.88278 A37 1.91002 0.00013 0.00000 0.00182 0.00139 1.91141 A38 1.91254 0.00007 0.00000 -0.00103 -0.00079 1.91175 A39 1.84715 -0.00003 0.00000 -0.00093 -0.00075 1.84640 A40 1.97348 -0.00002 0.00000 0.00412 0.00416 1.97764 A41 1.91185 -0.00001 0.00000 0.00209 0.00187 1.91372 A42 1.91123 0.00005 0.00000 -0.00190 -0.00177 1.90947 A43 1.88893 -0.00002 0.00000 -0.00178 -0.00179 1.88715 A44 1.92672 0.00001 0.00000 -0.00154 -0.00142 1.92530 A45 1.84719 -0.00002 0.00000 -0.00130 -0.00138 1.84581 A46 1.02760 0.00005 0.00000 -0.02186 -0.02159 1.00601 A47 1.74909 -0.00007 0.00000 0.03739 0.03704 1.78613 A48 1.92988 -0.00002 0.00000 -0.02006 -0.02003 1.90985 A49 1.08982 0.00001 0.00000 -0.02085 -0.02063 1.06919 A50 1.87004 -0.00011 0.00000 0.04633 0.04605 1.91609 A51 1.74851 0.00005 0.00000 -0.02738 -0.02720 1.72131 A52 2.12451 0.00000 0.00000 0.00286 0.00296 2.12747 A53 2.13863 -0.00007 0.00000 -0.00341 -0.00383 2.13481 A54 2.01973 0.00007 0.00000 0.00047 0.00079 2.02052 A55 1.37232 -0.00003 0.00000 0.00407 0.00357 1.37588 A56 1.73356 0.00003 0.00000 -0.02489 -0.02476 1.70881 D1 2.02691 -0.00002 0.00000 0.00071 0.00076 2.02766 D2 -2.03487 0.00004 0.00000 0.00090 0.00092 -2.03396 D3 -0.00407 0.00002 0.00000 0.00058 0.00066 -0.00340 D4 -2.02753 0.00002 0.00000 0.00073 0.00071 -2.02682 D5 2.03449 -0.00008 0.00000 0.00050 0.00052 2.03501 D6 0.00326 -0.00002 0.00000 0.00065 0.00061 0.00387 D7 0.02016 -0.00007 0.00000 -0.00559 -0.00681 0.01334 D8 -3.13160 0.00000 0.00000 -0.00087 -0.00187 -3.13346 D9 -3.13287 -0.00006 0.00000 -0.00255 -0.00268 -3.13555 D10 -0.00144 0.00001 0.00000 0.00218 0.00226 0.00082 D11 0.09991 -0.00008 0.00000 0.01396 0.01321 0.11311 D12 -3.05185 -0.00001 0.00000 0.01869 0.01815 -3.03369 D13 -0.49976 -0.00008 0.00000 0.06644 0.06498 -0.43479 D14 2.65345 -0.00009 0.00000 0.06336 0.06079 2.71424 D15 -0.00122 0.00000 0.00000 -0.00173 -0.00175 -0.00297 D16 3.13177 0.00001 0.00000 0.00055 0.00135 3.13312 D17 2.99124 0.00002 0.00000 -0.03741 -0.03852 2.95273 D18 1.38182 0.00001 0.00000 0.03415 0.03343 1.41525 D19 -0.73040 -0.00003 0.00000 0.04973 0.04929 -0.68111 D20 -2.87006 -0.00006 0.00000 0.03732 0.03700 -2.83307 D21 -1.61530 0.00002 0.00000 0.06744 0.06755 -1.54776 D22 2.55567 -0.00002 0.00000 0.08302 0.08340 2.63907 D23 0.41600 -0.00005 0.00000 0.07061 0.07111 0.48712 D24 -0.44235 0.00006 0.00000 -0.06999 -0.06958 -0.51193 D25 0.22199 0.00014 0.00000 -0.06178 -0.06281 0.15918 D26 2.70959 -0.00002 0.00000 -0.07481 -0.07462 2.63497 D27 -2.90926 0.00006 0.00000 -0.06660 -0.06785 -2.97711 D28 0.00347 -0.00002 0.00000 -0.00168 -0.00178 0.00168 D29 3.13746 0.00004 0.00000 0.00185 0.00191 3.13937 D30 2.29444 0.00011 0.00000 -0.01043 -0.01055 2.28389 D31 0.24595 0.00006 0.00000 0.00777 0.00805 0.25400 D32 -1.86804 0.00000 0.00000 0.00173 0.00226 -1.86578 D33 2.10108 -0.00003 0.00000 -0.03196 -0.03113 2.06995 D34 -0.32430 -0.00006 0.00000 -0.00407 -0.00417 -0.32847 D35 -0.41674 0.00002 0.00000 0.08104 0.08071 -0.33603 D36 1.64938 0.00003 0.00000 0.07903 0.07896 1.72834 D37 -2.62277 -0.00005 0.00000 0.08991 0.08973 -2.53304 D38 -2.50175 -0.00008 0.00000 -0.00135 -0.00155 -2.50330 D39 -0.43563 -0.00007 0.00000 -0.00336 -0.00330 -0.43893 D40 1.57541 -0.00015 0.00000 0.00752 0.00747 1.58288 D41 -0.91953 0.00000 0.00000 0.06720 0.06804 -0.85150 D42 0.55415 0.00004 0.00000 0.00970 0.00955 0.56370 D43 -0.19826 0.00000 0.00000 0.00958 0.00975 -0.18852 D44 2.94644 -0.00005 0.00000 0.01025 0.01017 2.95661 D45 2.93150 0.00005 0.00000 0.00938 0.00958 2.94107 D46 -0.20699 0.00000 0.00000 0.01005 0.01000 -0.19699 D47 -1.46930 0.00007 0.00000 -0.03407 -0.03391 -1.50320 D48 -1.66775 0.00015 0.00000 -0.04573 -0.04564 -1.71338 D49 -0.02857 0.00001 0.00000 -0.00044 -0.00037 -0.02894 D50 3.14117 0.00003 0.00000 0.00291 0.00288 -3.13914 D51 1.68481 0.00002 0.00000 -0.03386 -0.03373 1.65107 D52 1.48635 0.00010 0.00000 -0.04552 -0.04546 1.44089 D53 3.12553 -0.00004 0.00000 -0.00022 -0.00019 3.12533 D54 0.01209 -0.00002 0.00000 0.00313 0.00305 0.01514 D55 1.91624 -0.00013 0.00000 -0.03113 -0.03157 1.88467 D56 -0.02631 -0.00007 0.00000 0.00101 0.00089 -0.02542 D57 -3.12945 -0.00004 0.00000 0.00239 0.00204 -3.12741 D58 -1.22863 -0.00008 0.00000 -0.03184 -0.03201 -1.26065 D59 3.11200 -0.00002 0.00000 0.00030 0.00045 3.11244 D60 0.00886 0.00001 0.00000 0.00168 0.00159 0.01045 D61 -1.10143 0.00006 0.00000 0.00975 0.01019 -1.09123 D62 1.04965 0.00009 0.00000 0.01191 0.01191 1.06156 D63 3.06308 0.00004 0.00000 0.00890 0.00924 3.07232 D64 0.43032 -0.00001 0.00000 -0.01902 -0.01915 0.41118 D65 2.58140 0.00003 0.00000 -0.01685 -0.01743 2.56397 D66 -1.68835 -0.00002 0.00000 -0.01986 -0.02010 -1.70845 D67 -2.74738 -0.00003 0.00000 -0.02023 -0.02014 -2.76752 D68 -0.59630 0.00000 0.00000 -0.01807 -0.01843 -0.61473 D69 1.41713 -0.00005 0.00000 -0.02108 -0.02110 1.39604 D70 -0.60235 0.00006 0.00000 0.02613 0.02644 -0.57592 D71 1.50590 0.00003 0.00000 0.02808 0.02827 1.53417 D72 -2.75875 0.00002 0.00000 0.02663 0.02666 -2.73209 D73 -2.76547 0.00012 0.00000 0.02696 0.02728 -2.73819 D74 -0.65722 0.00009 0.00000 0.02892 0.02911 -0.62810 D75 1.36132 0.00008 0.00000 0.02746 0.02751 1.38882 D76 1.49954 0.00004 0.00000 0.02763 0.02784 1.52737 D77 -2.67539 0.00001 0.00000 0.02959 0.02967 -2.64572 D78 -0.65686 0.00001 0.00000 0.02813 0.02806 -0.62880 D79 -0.65642 -0.00006 0.00000 -0.01810 -0.01813 -0.67454 D80 1.53164 -0.00018 0.00000 -0.01499 -0.01532 1.51631 D81 -2.69206 -0.00005 0.00000 -0.01578 -0.01595 -2.70801 D82 1.47238 -0.00005 0.00000 -0.02091 -0.02131 1.45107 D83 1.61483 -0.00011 0.00000 -0.01664 -0.01715 1.59768 D84 0.43219 -0.00006 0.00000 -0.01740 -0.01766 0.41453 D85 -2.73574 -0.00008 0.00000 -0.02060 -0.02078 -2.75652 D86 -0.64884 -0.00002 0.00000 -0.02498 -0.02512 -0.67396 D87 -0.50639 -0.00008 0.00000 -0.02070 -0.02096 -0.52735 D88 -1.68903 -0.00003 0.00000 -0.02146 -0.02147 -1.71050 D89 1.42622 -0.00005 0.00000 -0.02466 -0.02459 1.40163 D90 -2.66296 0.00002 0.00000 -0.02158 -0.02169 -2.68465 D91 -2.52052 -0.00005 0.00000 -0.01731 -0.01753 -2.53805 D92 2.58003 0.00000 0.00000 -0.01807 -0.01804 2.56199 D93 -0.58790 -0.00002 0.00000 -0.02126 -0.02116 -0.60906 D94 -1.72846 0.00015 0.00000 -0.00639 -0.00647 -1.73494 D95 0.43033 0.00011 0.00000 -0.00114 -0.00131 0.42902 D96 2.49581 0.00010 0.00000 -0.00450 -0.00458 2.49123 Item Value Threshold Converged? Maximum Force 0.000961 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.166174 0.001800 NO RMS Displacement 0.036501 0.001200 NO Predicted change in Energy= 1.306673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.903342 -0.089485 -0.311454 2 6 0 1.735239 0.618881 -0.106879 3 6 0 1.698536 -0.617527 -0.634464 4 1 0 4.440102 -0.478411 0.563106 5 1 0 1.015853 1.357410 0.182596 6 1 0 0.941503 -1.297681 -0.960889 7 1 0 4.520784 0.251207 -1.152212 8 8 0 2.997937 -1.125577 -0.794134 9 8 0 3.061181 1.019973 0.120190 10 6 0 -1.337486 0.687936 1.371599 11 6 0 -1.194826 -0.754259 1.158911 12 6 0 -1.951374 -1.389365 0.249976 13 6 0 -2.990350 -0.667972 -0.559982 14 6 0 -2.722916 0.843729 -0.687745 15 6 0 -2.062263 1.434659 0.523986 16 1 0 -0.842631 1.108911 2.244061 17 1 0 -0.458166 -1.272121 1.769447 18 1 0 -1.878792 -2.460285 0.077493 19 1 0 -3.074830 -1.115361 -1.569537 20 1 0 -2.069141 1.034554 -1.565469 21 1 0 -2.185061 2.507136 0.653503 22 1 0 -3.674428 1.369014 -0.901535 23 1 0 -3.977194 -0.831338 -0.072879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290045 0.000000 3 C 2.290051 1.344768 0.000000 4 H 1.097374 2.994864 2.994947 0.000000 5 H 3.267290 1.070858 2.243662 3.903908 0.000000 6 H 3.264045 2.243337 1.068766 3.903070 2.891815 7 H 1.097352 2.997861 2.997974 1.865789 3.910235 8 O 1.458157 2.260500 1.404298 2.083449 3.323835 9 O 1.458235 1.403765 2.260024 2.083926 2.073915 10 C 5.559076 3.410617 3.865999 5.949331 2.720318 11 C 5.347449 3.474625 3.406821 5.673049 3.209273 12 C 6.023503 4.213255 3.834033 6.463656 4.043977 13 C 6.922384 4.918586 4.689749 7.517238 4.550083 14 C 6.702222 4.501456 4.656967 7.390636 3.872952 15 C 6.213647 3.935035 4.438139 6.778061 3.097953 16 H 5.521872 3.523132 4.209991 5.766494 2.786638 17 H 4.975091 3.450727 3.295246 5.106688 3.406649 18 H 6.261393 4.751471 4.086552 6.640185 4.792161 19 H 7.164501 5.318245 4.889501 7.837606 5.090997 20 H 6.205366 4.095556 4.218001 7.013568 3.560500 21 H 6.688963 4.417288 5.148272 7.267354 3.433580 22 H 7.739380 5.518938 5.734667 8.450073 4.813960 23 H 7.918972 5.893742 5.707452 8.448663 5.457693 6 7 8 9 10 6 H 0.000000 7 H 3.904729 0.000000 8 O 2.070350 2.083943 0.000000 9 O 3.321638 2.083375 2.333103 0.000000 10 C 3.817980 6.393722 5.174468 4.585252 0.000000 11 C 3.058229 6.246635 4.640208 4.726566 1.464757 12 C 3.137410 6.822496 5.065119 5.563044 2.439277 13 C 4.002091 7.590307 6.010309 6.319242 2.881224 14 C 4.253024 7.282720 6.051251 5.842910 2.486883 15 C 4.323557 6.895412 5.822188 5.156034 1.342142 16 H 4.387086 6.405977 5.382706 4.445051 1.087792 17 H 3.068300 5.970475 4.305586 4.512155 2.184790 18 H 3.222414 7.058253 5.130660 6.042958 3.446594 19 H 4.066279 7.728844 6.122079 6.713081 3.862709 20 H 3.856011 6.649175 5.562051 5.400172 3.046610 21 H 5.182499 7.301930 6.492744 5.478971 2.131557 22 H 5.331192 8.274892 7.124252 6.821596 3.330511 23 H 5.019923 8.634379 7.018493 7.280340 3.370871 11 12 13 14 15 11 C 0.000000 12 C 1.342344 0.000000 13 C 2.487156 1.501968 0.000000 14 C 2.880757 2.541909 1.540482 0.000000 15 C 2.438634 2.839452 2.541140 1.501317 0.000000 16 H 2.184718 3.383352 3.953817 3.493033 2.133605 17 H 1.087935 2.133590 3.493306 3.955211 3.383925 18 H 2.132557 1.087147 2.203252 3.494945 3.924742 19 H 3.333052 2.155889 1.107472 2.177024 3.451192 20 H 3.374393 3.030692 2.181336 1.110962 2.127429 21 H 3.445678 3.924304 3.493186 2.203442 1.087227 22 H 3.860330 3.450151 2.175761 1.107703 2.153020 23 H 3.043817 2.125929 1.112574 2.181083 3.026211 16 17 18 19 20 16 H 0.000000 17 H 2.458126 0.000000 18 H 4.301953 2.508509 0.000000 19 H 4.947082 4.245034 2.439679 0.000000 20 H 4.002796 4.363216 3.866453 2.373512 0.000000 21 H 2.507395 4.302357 5.010075 4.342358 2.665665 22 H 4.240460 4.945106 4.341236 2.641564 1.769072 23 H 4.354109 3.996500 2.660709 1.770569 3.057785 21 22 23 21 H 0.000000 22 H 2.435504 0.000000 23 H 3.858080 2.370630 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.774225 -0.008780 -0.039021 2 6 0 1.580789 0.630550 -0.195220 3 6 0 1.611436 -0.708338 -0.317046 4 1 0 4.256030 -0.087006 0.943819 5 1 0 0.825129 1.389301 -0.191935 6 1 0 0.896153 -1.488879 -0.463281 7 1 0 4.442052 0.085513 -0.904640 8 8 0 2.930665 -1.182259 -0.232867 9 8 0 2.877121 1.140735 -0.022624 10 6 0 -1.590769 1.011324 0.999995 11 6 0 -1.398941 -0.418875 1.251480 12 6 0 -2.073065 -1.334820 0.538395 13 6 0 -3.068196 -0.943106 -0.516205 14 6 0 -2.828356 0.467336 -1.087357 15 6 0 -2.270503 1.429647 -0.079038 16 1 0 -1.169879 1.700776 1.728554 17 1 0 -0.695814 -0.691580 2.035603 18 1 0 -1.962834 -2.402776 0.709298 19 1 0 -3.069429 -1.681288 -1.341784 20 1 0 -2.118084 0.409422 -1.939646 21 1 0 -2.427764 2.483691 -0.294266 22 1 0 -3.774333 0.858910 -1.510209 23 1 0 -4.083245 -0.993507 -0.063484 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2585021 0.4831272 0.4487728 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.6680336861 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003195 -0.001873 0.001927 Ang= 0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590061080864E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9984 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 -0.000043971 -0.000034238 -0.000064948 2 6 -0.000332366 0.000307643 0.000157950 3 6 -0.000026822 -0.000086339 -0.000365143 4 1 0.000010914 0.000024884 0.000001534 5 1 0.000531788 -0.000258713 -0.000083264 6 1 -0.000077149 -0.000098303 0.000295034 7 1 -0.000015407 -0.000021575 -0.000006872 8 8 0.000034641 0.000003157 -0.000058177 9 8 -0.000211003 0.000135627 0.000130444 10 6 0.000014769 -0.000226997 0.000245092 11 6 0.000026236 -0.000187868 0.000071965 12 6 -0.000095294 0.000131272 -0.000104482 13 6 0.000122574 -0.000160956 0.000130950 14 6 -0.000292418 -0.000102835 0.000052582 15 6 0.000217960 0.000398622 0.000022402 16 1 -0.000021028 -0.000024607 0.000005417 17 1 -0.000003518 -0.000015988 0.000003058 18 1 0.000009056 0.000019741 -0.000050993 19 1 0.000115690 0.000075632 0.000113562 20 1 0.000259658 0.000083359 -0.000417349 21 1 -0.000171133 0.000049824 -0.000084329 22 1 -0.000059424 -0.000019510 0.000042468 23 1 0.000006245 0.000008168 -0.000036901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531788 RMS 0.000161932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457210 RMS 0.000073834 Search for a saddle point. Step number 97 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 77 78 79 94 95 96 97 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00004 0.00017 0.00184 0.00322 Eigenvalues --- 0.00553 0.00626 0.00859 0.00887 0.01051 Eigenvalues --- 0.01440 0.01480 0.01583 0.01658 0.01781 Eigenvalues --- 0.02151 0.02263 0.02426 0.02608 0.02921 Eigenvalues --- 0.03091 0.03309 0.03648 0.03994 0.04611 Eigenvalues --- 0.04728 0.05525 0.05651 0.05674 0.05814 Eigenvalues --- 0.06460 0.07264 0.08513 0.08684 0.08892 Eigenvalues --- 0.09965 0.10200 0.11282 0.13732 0.18376 Eigenvalues --- 0.20503 0.21534 0.22735 0.22961 0.23552 Eigenvalues --- 0.23937 0.25093 0.25391 0.26220 0.26483 Eigenvalues --- 0.26625 0.27600 0.28489 0.29237 0.30147 Eigenvalues --- 0.31652 0.32339 0.32780 0.39253 0.42117 Eigenvalues --- 0.57936 0.59097 0.67525 Eigenvectors required to have negative eigenvalues: R12 R11 D37 D35 D36 1 -0.65276 -0.27250 -0.20501 -0.17635 -0.17252 D19 A18 D41 D20 A15 1 -0.14994 -0.14234 -0.13999 -0.13037 0.13018 RFO step: Lambda0=4.805276450D-05 Lambda=-1.19864159D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.316 Iteration 1 RMS(Cart)= 0.04151339 RMS(Int)= 0.00153411 Iteration 2 RMS(Cart)= 0.00166996 RMS(Int)= 0.00063372 Iteration 3 RMS(Cart)= 0.00000220 RMS(Int)= 0.00063372 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07374 0.00000 0.00000 0.00000 0.00000 2.07374 R2 2.07369 -0.00001 0.00000 -0.00002 -0.00002 2.07368 R3 2.75552 0.00000 0.00000 0.00076 0.00068 2.75619 R4 2.75566 0.00007 0.00000 0.00018 0.00013 2.75580 R5 2.54124 0.00018 0.00000 0.00092 0.00163 2.54287 R6 2.02363 -0.00040 0.00000 -0.00047 0.00181 2.02543 R7 2.65273 -0.00018 0.00000 -0.00033 -0.00028 2.65245 R8 7.43614 -0.00017 0.00000 -0.00476 -0.00725 7.42889 R9 2.01967 -0.00006 0.00000 0.00138 0.00215 2.02182 R10 2.65374 -0.00002 0.00000 0.00004 0.00004 2.65378 R11 5.85428 0.00017 0.00000 0.06237 0.06427 5.91855 R12 6.72837 0.00003 0.00000 0.18468 0.18435 6.91272 R13 5.92885 0.00002 0.00000 -0.03438 -0.03417 5.89468 R14 7.68415 -0.00016 0.00000 -0.14897 -0.14852 7.53563 R15 2.76799 0.00008 0.00000 -0.00011 -0.00017 2.76782 R16 2.53628 0.00035 0.00000 0.00027 0.00013 2.53641 R17 2.05563 -0.00001 0.00000 -0.00011 -0.00011 2.05552 R18 2.53666 -0.00001 0.00000 -0.00024 -0.00017 2.53649 R19 2.05590 0.00001 0.00000 -0.00010 -0.00010 2.05580 R20 2.83831 -0.00009 0.00000 -0.00025 -0.00032 2.83798 R21 2.05441 -0.00001 0.00000 0.00013 0.00013 2.05454 R22 2.91109 0.00005 0.00000 -0.00133 -0.00207 2.90902 R23 2.09282 -0.00013 0.00000 0.00029 -0.00015 2.09267 R24 2.10246 -0.00002 0.00000 -0.00004 -0.00004 2.10242 R25 2.83708 0.00019 0.00000 0.00032 0.00043 2.83751 R26 2.09941 0.00046 0.00000 -0.00052 -0.00028 2.09913 R27 2.09326 0.00003 0.00000 0.00012 0.00012 2.09338 R28 2.05456 0.00006 0.00000 -0.00001 -0.00001 2.05455 A1 2.03244 0.00000 0.00000 -0.00005 -0.00005 2.03239 A2 1.89198 0.00000 0.00000 -0.00014 -0.00027 1.89172 A3 1.89255 -0.00004 0.00000 -0.00032 -0.00019 1.89235 A4 1.89268 -0.00003 0.00000 -0.00014 -0.00002 1.89267 A5 1.89181 0.00000 0.00000 0.00018 0.00005 1.89186 A6 1.85458 0.00008 0.00000 0.00053 0.00055 1.85513 A7 2.37721 0.00008 0.00000 0.00319 0.00306 2.38026 A8 1.93044 0.00006 0.00000 0.00218 0.00187 1.93232 A9 1.79996 0.00004 0.00000 -0.04965 -0.05088 1.74908 A10 1.97552 -0.00014 0.00000 -0.00535 -0.00492 1.97060 A11 2.54345 -0.00011 0.00000 0.05482 0.05479 2.59824 A12 2.38077 -0.00003 0.00000 0.00159 0.00195 2.38273 A13 1.93049 -0.00003 0.00000 -0.00185 -0.00187 1.92862 A14 1.97192 0.00006 0.00000 0.00028 -0.00008 1.97184 A15 1.96797 -0.00006 0.00000 -0.09115 -0.09055 1.87742 A16 0.63590 0.00009 0.00000 -0.01675 -0.01661 0.61929 A17 2.15776 0.00001 0.00000 0.03529 0.03411 2.19187 A18 2.37001 -0.00002 0.00000 0.06805 0.06793 2.43794 A19 0.55166 -0.00001 0.00000 0.01571 0.01551 0.56717 A20 1.85443 -0.00005 0.00000 0.00057 0.00066 1.85509 A21 1.85484 -0.00006 0.00000 -0.00143 -0.00121 1.85363 A22 2.10446 -0.00001 0.00000 0.00044 0.00012 2.10458 A23 2.04114 -0.00001 0.00000 -0.00047 -0.00030 2.04084 A24 2.13752 0.00002 0.00000 0.00002 0.00018 2.13770 A25 2.10514 -0.00001 0.00000 -0.00037 -0.00017 2.10496 A26 2.04107 0.00002 0.00000 0.00041 0.00031 2.04138 A27 2.13697 -0.00001 0.00000 -0.00004 -0.00013 2.13684 A28 1.29515 0.00002 0.00000 0.00545 0.00481 1.29996 A29 1.99947 -0.00003 0.00000 -0.05206 -0.05188 1.94759 A30 1.47665 0.00001 0.00000 0.04109 0.04177 1.51842 A31 2.12677 0.00006 0.00000 0.00012 0.00014 2.12691 A32 2.13634 -0.00004 0.00000 -0.00111 -0.00158 2.13475 A33 2.01945 -0.00002 0.00000 0.00102 0.00148 2.02093 A34 1.97791 0.00007 0.00000 0.00069 0.00049 1.97840 A35 1.92872 0.00001 0.00000 0.00067 0.00076 1.92947 A36 1.88278 -0.00001 0.00000 -0.00015 -0.00027 1.88251 A37 1.91141 -0.00007 0.00000 -0.00224 -0.00258 1.90883 A38 1.91175 0.00000 0.00000 0.00069 0.00113 1.91288 A39 1.84640 -0.00001 0.00000 0.00037 0.00054 1.84694 A40 1.97764 -0.00003 0.00000 0.00040 0.00074 1.97837 A41 1.91372 0.00000 0.00000 -0.00160 -0.00240 1.91132 A42 1.90947 0.00001 0.00000 0.00053 0.00091 1.91038 A43 1.88715 0.00002 0.00000 0.00155 0.00182 1.88896 A44 1.92530 -0.00001 0.00000 -0.00099 -0.00130 1.92400 A45 1.84581 0.00002 0.00000 0.00008 0.00017 1.84599 A46 1.00601 0.00006 0.00000 0.00679 0.00697 1.01299 A47 1.78613 -0.00005 0.00000 0.01357 0.01341 1.79954 A48 1.90985 0.00005 0.00000 -0.01812 -0.01826 1.89159 A49 1.06919 0.00006 0.00000 -0.01109 -0.01126 1.05793 A50 1.91609 -0.00007 0.00000 0.04048 0.03973 1.95582 A51 1.72131 0.00008 0.00000 -0.02510 -0.02410 1.69721 A52 2.12747 -0.00008 0.00000 -0.00028 -0.00025 2.12722 A53 2.13481 0.00012 0.00000 0.00174 0.00189 2.13669 A54 2.02052 -0.00004 0.00000 -0.00140 -0.00159 2.01893 A55 1.37588 0.00002 0.00000 0.00263 0.00179 1.37768 A56 1.70881 -0.00005 0.00000 -0.01681 -0.01699 1.69182 D1 2.02766 0.00001 0.00000 0.00017 -0.00002 2.02765 D2 -2.03396 -0.00002 0.00000 -0.00008 -0.00027 -2.03423 D3 -0.00340 0.00001 0.00000 0.00034 0.00006 -0.00335 D4 -2.02682 -0.00005 0.00000 -0.00141 -0.00160 -2.02842 D5 2.03501 -0.00002 0.00000 -0.00125 -0.00144 2.03357 D6 0.00387 -0.00002 0.00000 -0.00145 -0.00172 0.00214 D7 0.01334 -0.00004 0.00000 -0.01079 -0.01105 0.00230 D8 -3.13346 -0.00003 0.00000 -0.00545 -0.00486 -3.13832 D9 -3.13555 -0.00004 0.00000 -0.00731 -0.00915 3.13848 D10 0.00082 -0.00003 0.00000 -0.00197 -0.00296 -0.00214 D11 0.11311 -0.00002 0.00000 -0.05415 -0.05321 0.05991 D12 -3.03369 -0.00001 0.00000 -0.04881 -0.04702 -3.08071 D13 -0.43479 -0.00005 0.00000 0.00357 0.00434 -0.43045 D14 2.71424 -0.00005 0.00000 0.00000 0.00239 2.71664 D15 -0.00297 0.00003 0.00000 0.00212 0.00289 -0.00009 D16 3.13312 0.00003 0.00000 0.00477 0.00434 3.13746 D17 2.95273 0.00003 0.00000 0.06676 0.06861 3.02134 D18 1.41525 -0.00007 0.00000 0.06175 0.06084 1.47609 D19 -0.68111 0.00000 0.00000 0.07108 0.06983 -0.61128 D20 -2.83307 0.00005 0.00000 0.07398 0.07323 -2.75984 D21 -1.54776 -0.00008 0.00000 -0.00254 -0.00356 -1.55132 D22 2.63907 0.00000 0.00000 0.00679 0.00542 2.64449 D23 0.48712 0.00004 0.00000 0.00969 0.00882 0.49594 D24 -0.51193 0.00003 0.00000 -0.01349 -0.01358 -0.52551 D25 0.15918 0.00003 0.00000 0.02278 0.02330 0.18248 D26 2.63497 0.00002 0.00000 -0.01891 -0.01987 2.61510 D27 -2.97711 0.00002 0.00000 0.01736 0.01700 -2.96010 D28 0.00168 0.00001 0.00000 0.00097 0.00174 0.00343 D29 3.13937 0.00002 0.00000 0.00498 0.00638 -3.13744 D30 2.28389 -0.00003 0.00000 -0.02347 -0.02298 2.26091 D31 0.25400 0.00003 0.00000 -0.00414 -0.00374 0.25026 D32 -1.86578 0.00005 0.00000 -0.00574 -0.00486 -1.87064 D33 2.06995 0.00002 0.00000 0.05517 0.05569 2.12564 D34 -0.32847 0.00001 0.00000 0.01107 0.01059 -0.31788 D35 -0.33603 -0.00013 0.00000 0.06459 0.06535 -0.27069 D36 1.72834 -0.00005 0.00000 0.07065 0.07166 1.80000 D37 -2.53304 -0.00007 0.00000 0.08471 0.08496 -2.44808 D38 -2.50330 -0.00006 0.00000 -0.00875 -0.00924 -2.51254 D39 -0.43893 0.00001 0.00000 -0.00270 -0.00293 -0.44186 D40 1.58288 -0.00001 0.00000 0.01136 0.01037 1.59325 D41 -0.85150 -0.00005 0.00000 0.03937 0.03935 -0.81215 D42 0.56370 0.00001 0.00000 0.01820 0.01801 0.58171 D43 -0.18852 -0.00002 0.00000 -0.00001 0.00026 -0.18825 D44 2.95661 -0.00002 0.00000 -0.00076 -0.00091 2.95570 D45 2.94107 -0.00001 0.00000 -0.00021 0.00035 2.94142 D46 -0.19699 -0.00001 0.00000 -0.00096 -0.00082 -0.19781 D47 -1.50320 0.00000 0.00000 -0.02168 -0.02136 -1.52456 D48 -1.71338 0.00005 0.00000 -0.04363 -0.04257 -1.75595 D49 -0.02894 0.00004 0.00000 0.00174 0.00180 -0.02714 D50 -3.13914 -0.00003 0.00000 -0.00068 -0.00023 -3.13937 D51 1.65107 -0.00001 0.00000 -0.02147 -0.02145 1.62962 D52 1.44089 0.00004 0.00000 -0.04342 -0.04266 1.39824 D53 3.12533 0.00003 0.00000 0.00196 0.00171 3.12705 D54 0.01514 -0.00004 0.00000 -0.00046 -0.00032 0.01481 D55 1.88467 -0.00005 0.00000 -0.05881 -0.05934 1.82534 D56 -0.02542 -0.00001 0.00000 -0.00041 -0.00075 -0.02616 D57 -3.12741 0.00000 0.00000 -0.00146 -0.00191 -3.12932 D58 -1.26065 -0.00004 0.00000 -0.05802 -0.05810 -1.31875 D59 3.11244 -0.00001 0.00000 0.00039 0.00049 3.11293 D60 0.01045 0.00000 0.00000 -0.00066 -0.00067 0.00978 D61 -1.09123 0.00003 0.00000 0.02342 0.02419 -1.06704 D62 1.06156 0.00000 0.00000 0.02150 0.02174 1.08331 D63 3.07232 -0.00001 0.00000 0.02220 0.02264 3.09497 D64 0.41118 0.00006 0.00000 -0.00053 -0.00038 0.41080 D65 2.56397 0.00003 0.00000 -0.00245 -0.00283 2.56114 D66 -1.70845 0.00002 0.00000 -0.00174 -0.00193 -1.71038 D67 -2.76752 0.00005 0.00000 0.00042 0.00065 -2.76687 D68 -0.61473 0.00002 0.00000 -0.00151 -0.00180 -0.61653 D69 1.39604 0.00001 0.00000 -0.00080 -0.00090 1.39513 D70 -0.57592 -0.00003 0.00000 0.00190 0.00198 -0.57394 D71 1.53417 -0.00002 0.00000 0.00301 0.00308 1.53726 D72 -2.73209 0.00000 0.00000 0.00250 0.00246 -2.72963 D73 -2.73819 -0.00004 0.00000 0.00222 0.00259 -2.73560 D74 -0.62810 -0.00003 0.00000 0.00333 0.00370 -0.62441 D75 1.38882 -0.00001 0.00000 0.00283 0.00307 1.39190 D76 1.52737 0.00001 0.00000 0.00266 0.00276 1.53013 D77 -2.64572 0.00001 0.00000 0.00377 0.00386 -2.64186 D78 -0.62880 0.00004 0.00000 0.00326 0.00324 -0.62556 D79 -0.67454 -0.00003 0.00000 -0.03907 -0.03939 -0.71393 D80 1.51631 0.00002 0.00000 -0.03932 -0.04006 1.47625 D81 -2.70801 -0.00002 0.00000 -0.03944 -0.03975 -2.74777 D82 1.45107 0.00001 0.00000 0.01345 0.01336 1.46443 D83 1.59768 -0.00001 0.00000 0.00540 0.00430 1.60197 D84 0.41453 -0.00004 0.00000 -0.00267 -0.00280 0.41173 D85 -2.75652 0.00002 0.00000 -0.00035 -0.00083 -2.75736 D86 -0.67396 0.00002 0.00000 0.01412 0.01464 -0.65932 D87 -0.52735 -0.00001 0.00000 0.00608 0.00557 -0.52178 D88 -1.71050 -0.00003 0.00000 -0.00200 -0.00152 -1.71202 D89 1.40163 0.00003 0.00000 0.00032 0.00044 1.40208 D90 -2.68465 0.00000 0.00000 0.01368 0.01410 -2.67055 D91 -2.53805 -0.00003 0.00000 0.00564 0.00504 -2.53301 D92 2.56199 -0.00006 0.00000 -0.00244 -0.00206 2.55994 D93 -0.60906 0.00000 0.00000 -0.00011 -0.00009 -0.60915 D94 -1.73494 0.00005 0.00000 -0.02067 -0.01980 -1.75474 D95 0.42902 0.00003 0.00000 -0.02018 -0.01923 0.40979 D96 2.49123 0.00003 0.00000 -0.02052 -0.01975 2.47148 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.236622 0.001800 NO RMS Displacement 0.041919 0.001200 NO Predicted change in Energy=-1.855023D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.900298 -0.103643 -0.346290 2 6 0 1.759181 0.645992 -0.041432 3 6 0 1.673655 -0.558458 -0.635317 4 1 0 4.450246 -0.555523 0.488931 5 1 0 1.070727 1.389526 0.307811 6 1 0 0.889802 -1.203780 -0.972697 7 1 0 4.503383 0.269084 -1.183861 8 8 0 2.954718 -1.087821 -0.860625 9 8 0 3.100509 1.000167 0.171970 10 6 0 -1.350133 0.689170 1.372834 11 6 0 -1.215790 -0.757268 1.185687 12 6 0 -1.962497 -1.400732 0.274628 13 6 0 -2.982610 -0.684538 -0.563123 14 6 0 -2.702662 0.822040 -0.709960 15 6 0 -2.054993 1.427936 0.501674 16 1 0 -0.865910 1.119988 2.246381 17 1 0 -0.492839 -1.271099 1.815616 18 1 0 -1.893516 -2.474744 0.120437 19 1 0 -3.052762 -1.144681 -1.567944 20 1 0 -2.036032 0.992240 -1.582049 21 1 0 -2.172385 2.503314 0.610460 22 1 0 -3.646850 1.351609 -0.944940 23 1 0 -3.978521 -0.834749 -0.090504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288946 0.000000 3 C 2.290924 1.345628 0.000000 4 H 1.097376 2.994454 2.995564 0.000000 5 H 3.265559 1.071813 2.246699 3.903482 0.000000 6 H 3.265849 2.246047 1.069902 3.902993 2.897874 7 H 1.097343 2.996306 2.998848 1.865753 3.906866 8 O 1.458515 2.259756 1.404320 2.083565 3.324443 9 O 1.458304 1.403617 2.262065 2.083849 2.071248 10 C 5.581304 3.416115 3.838299 5.997911 2.735934 11 C 5.380384 3.510756 3.421179 5.712278 3.256924 12 C 6.036583 4.259091 3.841747 6.471752 4.121540 13 C 6.910780 4.952479 4.658531 7.508050 4.635711 14 C 6.677442 4.515082 4.589499 7.382352 3.949223 15 C 6.207276 3.931199 4.375080 6.800912 3.131962 16 H 5.562009 3.514236 4.191748 5.844440 2.753410 17 H 5.033532 3.492199 3.347929 5.167807 3.434697 18 H 6.277597 4.807014 4.119226 6.637959 4.873851 19 H 7.135912 5.356448 4.853088 7.802113 5.190744 20 H 6.161824 4.110600 4.130707 6.982574 3.658054 21 H 6.677505 4.396796 5.071334 7.295923 3.442367 22 H 7.709447 5.526245 5.661448 8.441333 4.881225 23 H 7.916800 5.925894 5.685090 8.453273 5.531814 6 7 8 9 10 6 H 0.000000 7 H 3.907926 0.000000 8 O 2.071204 2.084235 0.000000 9 O 3.324886 2.083462 2.333924 0.000000 10 C 3.755274 6.401312 5.165054 4.620282 0.000000 11 C 3.048197 6.275116 4.657230 4.769343 1.464669 12 C 3.119330 6.835428 5.056255 5.604362 2.439003 13 C 3.928478 7.571975 5.958441 6.354757 2.880969 14 C 4.132648 7.242750 5.972958 5.872506 2.486970 15 C 4.215628 6.869954 5.769065 5.183714 1.342208 16 H 4.341069 6.428055 5.396768 4.477724 1.087732 17 H 3.113024 6.027542 4.368239 4.557671 2.184871 18 H 3.249177 7.081673 5.137257 6.084237 3.445883 19 H 3.987683 7.696855 6.049244 6.744658 3.861364 20 H 3.708682 6.591317 5.454787 5.427771 3.048548 21 H 5.062205 7.264795 6.430205 5.500466 2.132705 22 H 5.206918 8.225280 7.038369 6.848201 3.329536 23 H 4.961352 8.623025 6.980469 7.317682 3.372256 11 12 13 14 15 11 C 0.000000 12 C 1.342253 0.000000 13 C 2.487022 1.501796 0.000000 14 C 2.880709 2.541255 1.539387 0.000000 15 C 2.438699 2.839272 2.541026 1.501547 0.000000 16 H 2.184395 3.382948 3.953485 3.493191 2.133718 17 H 1.087883 2.133387 3.493052 3.955134 3.384015 18 H 2.131617 1.087214 2.204136 3.494719 3.924580 19 H 3.332722 2.156226 1.107393 2.174098 3.449235 20 H 3.375491 3.029682 2.178488 1.110812 2.128871 21 H 3.446354 3.924081 3.492301 2.202586 1.087223 22 H 3.859662 3.449605 2.175522 1.107767 2.152330 23 H 3.044232 2.125561 1.112551 2.180939 3.028263 16 17 18 19 20 16 H 0.000000 17 H 2.458055 0.000000 18 H 4.300896 2.506848 0.000000 19 H 4.945718 4.244722 2.442038 0.000000 20 H 4.005294 4.364433 3.865068 2.366511 0.000000 21 H 2.509324 4.303425 5.009885 4.339168 2.666277 22 H 4.239316 4.944396 4.341680 2.640557 1.769121 23 H 4.355499 3.996707 2.661076 1.770852 3.055464 21 22 23 21 H 0.000000 22 H 2.433052 0.000000 23 H 3.859553 2.370702 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.775177 -0.062256 -0.053479 2 6 0 1.605519 0.660111 -0.153706 3 6 0 1.583264 -0.675878 -0.312936 4 1 0 4.270197 -0.187180 0.917903 5 1 0 0.881341 1.449483 -0.118511 6 1 0 0.836767 -1.427514 -0.462850 7 1 0 4.431445 0.033324 -0.927743 8 8 0 2.885857 -1.198541 -0.266155 9 8 0 2.921748 1.118398 0.012599 10 6 0 -1.598810 1.048738 0.964813 11 6 0 -1.427451 -0.370653 1.282965 12 6 0 -2.095164 -1.310509 0.595598 13 6 0 -3.063196 -0.956245 -0.496557 14 6 0 -2.798088 0.424853 -1.122655 15 6 0 -2.250406 1.425686 -0.146427 16 1 0 -1.186624 1.765331 1.671748 17 1 0 -0.743945 -0.615534 2.093115 18 1 0 -1.997503 -2.370748 0.815577 19 1 0 -3.052425 -1.727752 -1.290900 20 1 0 -2.072612 0.320702 -1.957364 21 1 0 -2.393059 2.470128 -0.412594 22 1 0 -3.731231 0.807537 -1.580852 23 1 0 -4.088274 -0.979714 -0.064778 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2448860 0.4828526 0.4498110 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.6122275658 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.011097 0.001305 0.002932 Ang= 1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590152759406E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9984 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 -0.000018016 -0.000102806 -0.000063734 2 6 -0.001102084 0.000092386 0.000115116 3 6 0.000140140 0.000853678 0.000284839 4 1 0.000010781 0.000023997 -0.000005264 5 1 0.000567122 -0.000910533 -0.000381007 6 1 0.000276615 0.000420440 0.000371623 7 1 -0.000038575 -0.000063906 -0.000026430 8 8 0.000112161 0.000065462 0.000031266 9 8 -0.000142402 -0.000419476 -0.000295563 10 6 0.000011342 0.000003630 0.000222718 11 6 0.000141675 -0.000057153 0.000066143 12 6 0.000048240 -0.000056148 -0.000131571 13 6 -0.000082162 -0.000682186 0.000150234 14 6 -0.000178295 0.000461585 0.000147050 15 6 0.000120158 0.000241338 -0.000086405 16 1 -0.000042255 0.000010713 0.000015244 17 1 -0.000006054 -0.000013614 0.000031327 18 1 -0.000137005 0.000019537 -0.000134142 19 1 0.000051351 -0.000222869 0.000103188 20 1 0.000410433 0.000357270 -0.000395949 21 1 -0.000029787 0.000016992 0.000031237 22 1 -0.000085919 -0.000048473 -0.000005563 23 1 -0.000027464 0.000010138 -0.000044356 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102084 RMS 0.000284609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000955875 RMS 0.000154081 Search for a saddle point. Step number 98 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 97 98 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00005 0.00007 0.00019 0.00186 0.00322 Eigenvalues --- 0.00550 0.00623 0.00862 0.00886 0.01051 Eigenvalues --- 0.01437 0.01486 0.01562 0.01662 0.01775 Eigenvalues --- 0.02146 0.02260 0.02414 0.02603 0.02912 Eigenvalues --- 0.03098 0.03296 0.03627 0.03986 0.04576 Eigenvalues --- 0.04688 0.05525 0.05658 0.05676 0.05815 Eigenvalues --- 0.06466 0.07261 0.08504 0.08703 0.08889 Eigenvalues --- 0.09965 0.10204 0.11269 0.13543 0.18431 Eigenvalues --- 0.20462 0.21538 0.22656 0.22917 0.23532 Eigenvalues --- 0.23933 0.25088 0.25357 0.26220 0.26485 Eigenvalues --- 0.26614 0.27600 0.28470 0.29202 0.30197 Eigenvalues --- 0.31636 0.32324 0.32751 0.39271 0.42109 Eigenvalues --- 0.57942 0.59015 0.67500 Eigenvectors required to have negative eigenvalues: R14 D37 A15 D36 R8 1 0.62226 -0.21639 0.19843 -0.19592 0.18531 R13 A29 D55 D58 D35 1 0.18058 0.17857 0.17619 0.17495 -0.16134 RFO step: Lambda0=7.343032867D-05 Lambda=-1.17337781D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.03983622 RMS(Int)= 0.00212716 Iteration 2 RMS(Cart)= 0.00239609 RMS(Int)= 0.00062014 Iteration 3 RMS(Cart)= 0.00000866 RMS(Int)= 0.00062011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07374 -0.00001 0.00000 0.00000 0.00000 2.07374 R2 2.07368 -0.00002 0.00000 -0.00001 -0.00001 2.07367 R3 2.75619 -0.00039 0.00000 -0.00036 -0.00019 2.75600 R4 2.75580 -0.00007 0.00000 0.00037 0.00052 2.75632 R5 2.54287 -0.00096 0.00000 -0.00096 -0.00057 2.54230 R6 2.02543 -0.00082 0.00000 -0.00227 -0.00065 2.02478 R7 2.65245 -0.00010 0.00000 -0.00016 -0.00024 2.65222 R8 7.42889 -0.00027 0.00000 0.02219 0.02087 7.44976 R9 2.02182 -0.00045 0.00000 -0.00111 -0.00063 2.02119 R10 2.65378 0.00004 0.00000 0.00004 -0.00002 2.65376 R11 5.91855 0.00025 0.00000 -0.05308 -0.05135 5.86720 R12 6.91272 -0.00015 0.00000 -0.15373 -0.15404 6.75868 R13 5.89468 -0.00005 0.00000 0.03352 0.03308 5.92776 R14 7.53563 -0.00001 0.00000 0.18454 0.18477 7.72039 R15 2.76782 0.00006 0.00000 0.00026 0.00006 2.76789 R16 2.53641 0.00017 0.00000 0.00035 0.00017 2.53657 R17 2.05552 0.00000 0.00000 -0.00005 -0.00005 2.05547 R18 2.53649 0.00012 0.00000 -0.00013 -0.00010 2.53639 R19 2.05580 0.00002 0.00000 -0.00015 -0.00015 2.05566 R20 2.83798 -0.00009 0.00000 -0.00047 -0.00009 2.83790 R21 2.05454 -0.00001 0.00000 -0.00012 -0.00012 2.05442 R22 2.90902 0.00075 0.00000 0.00121 0.00054 2.90956 R23 2.09267 -0.00006 0.00000 -0.00114 -0.00103 2.09164 R24 2.10242 0.00000 0.00000 -0.00002 -0.00002 2.10239 R25 2.83751 0.00020 0.00000 0.00114 0.00119 2.83870 R26 2.09913 0.00053 0.00000 0.00257 0.00179 2.10092 R27 2.09338 0.00005 0.00000 -0.00028 -0.00028 2.09309 R28 2.05455 0.00002 0.00000 -0.00008 -0.00008 2.05448 A1 2.03239 0.00000 0.00000 0.00001 0.00001 2.03240 A2 1.89172 0.00008 0.00000 0.00055 0.00044 1.89215 A3 1.89235 0.00004 0.00000 -0.00034 -0.00039 1.89197 A4 1.89267 -0.00001 0.00000 -0.00040 -0.00036 1.89231 A5 1.89186 0.00011 0.00000 0.00026 0.00023 1.89209 A6 1.85513 -0.00025 0.00000 -0.00010 0.00007 1.85520 A7 2.38026 0.00008 0.00000 0.00275 0.00294 2.38321 A8 1.93232 -0.00026 0.00000 -0.00076 -0.00067 1.93164 A9 1.74908 0.00010 0.00000 0.05340 0.05236 1.80145 A10 1.97060 0.00019 0.00000 -0.00200 -0.00228 1.96831 A11 2.59824 0.00017 0.00000 -0.05232 -0.05141 2.54683 A12 2.38273 -0.00001 0.00000 -0.00121 -0.00182 2.38090 A13 1.92862 0.00034 0.00000 0.00110 0.00109 1.92971 A14 1.97184 -0.00034 0.00000 0.00011 0.00073 1.97257 A15 1.87742 0.00005 0.00000 0.06789 0.06714 1.94456 A16 0.61929 0.00010 0.00000 0.01484 0.01477 0.63406 A17 2.19187 0.00018 0.00000 -0.01836 -0.01943 2.17244 A18 2.43794 0.00018 0.00000 -0.07813 -0.07759 2.36035 A19 0.56717 -0.00003 0.00000 -0.01927 -0.01931 0.54786 A20 1.85509 -0.00007 0.00000 -0.00060 -0.00070 1.85438 A21 1.85363 0.00025 0.00000 0.00036 0.00021 1.85384 A22 2.10458 0.00004 0.00000 0.00017 -0.00001 2.10458 A23 2.04084 0.00000 0.00000 -0.00004 0.00005 2.04089 A24 2.13770 -0.00004 0.00000 -0.00013 -0.00005 2.13765 A25 2.10496 0.00004 0.00000 -0.00098 -0.00060 2.10437 A26 2.04138 -0.00002 0.00000 0.00022 0.00003 2.04141 A27 2.13684 -0.00002 0.00000 0.00076 0.00057 2.13740 A28 1.29996 -0.00013 0.00000 -0.00779 -0.00867 1.29128 A29 1.94759 0.00001 0.00000 0.06212 0.06227 2.00986 A30 1.51842 0.00015 0.00000 -0.04836 -0.04751 1.47091 A31 2.12691 0.00009 0.00000 -0.00032 -0.00046 2.12646 A32 2.13475 0.00004 0.00000 0.00162 0.00086 2.13561 A33 2.02093 -0.00013 0.00000 -0.00135 -0.00044 2.02049 A34 1.97840 -0.00007 0.00000 -0.00164 -0.00199 1.97641 A35 1.92947 -0.00005 0.00000 0.00053 0.00123 1.93070 A36 1.88251 0.00002 0.00000 0.00053 0.00027 1.88278 A37 1.90883 0.00007 0.00000 0.00135 0.00048 1.90930 A38 1.91288 0.00006 0.00000 -0.00029 0.00025 1.91313 A39 1.84694 -0.00002 0.00000 -0.00043 -0.00013 1.84682 A40 1.97837 -0.00008 0.00000 -0.00262 -0.00195 1.97643 A41 1.91132 0.00001 0.00000 0.00021 -0.00060 1.91072 A42 1.91038 0.00005 0.00000 -0.00011 0.00008 1.91046 A43 1.88896 -0.00001 0.00000 0.00063 0.00061 1.88957 A44 1.92400 0.00004 0.00000 0.00123 0.00104 1.92504 A45 1.84599 -0.00002 0.00000 0.00090 0.00101 1.84700 A46 1.01299 0.00003 0.00000 -0.00382 -0.00348 1.00951 A47 1.79954 -0.00007 0.00000 -0.01643 -0.01694 1.78260 A48 1.89159 0.00003 0.00000 0.02161 0.02174 1.91334 A49 1.05793 0.00000 0.00000 0.00397 0.00400 1.06193 A50 1.95582 -0.00015 0.00000 -0.03465 -0.03514 1.92068 A51 1.69721 0.00012 0.00000 0.02959 0.03017 1.72739 A52 2.12722 -0.00002 0.00000 -0.00105 -0.00124 2.12598 A53 2.13669 -0.00001 0.00000 0.00083 0.00092 2.13761 A54 2.01893 0.00002 0.00000 0.00026 0.00036 2.01929 A55 1.37768 -0.00004 0.00000 -0.00771 -0.00906 1.36862 A56 1.69182 -0.00001 0.00000 0.01318 0.01344 1.70526 D1 2.02765 -0.00003 0.00000 0.00034 0.00034 2.02799 D2 -2.03423 0.00002 0.00000 0.00045 0.00040 -2.03383 D3 -0.00335 0.00002 0.00000 0.00051 0.00054 -0.00281 D4 -2.02842 0.00001 0.00000 -0.00116 -0.00126 -2.02969 D5 2.03357 -0.00010 0.00000 -0.00112 -0.00118 2.03239 D6 0.00214 -0.00001 0.00000 -0.00074 -0.00091 0.00123 D7 0.00230 -0.00003 0.00000 0.00832 0.00658 0.00888 D8 -3.13832 0.00000 0.00000 0.00303 0.00196 -3.13636 D9 3.13848 -0.00002 0.00000 0.00488 0.00394 -3.14076 D10 -0.00214 0.00001 0.00000 -0.00040 -0.00067 -0.00281 D11 0.05991 -0.00004 0.00000 0.00513 0.00422 0.06413 D12 -3.08071 -0.00001 0.00000 -0.00015 -0.00040 -3.08111 D13 -0.43045 -0.00014 0.00000 -0.05021 -0.05208 -0.48253 D14 2.71664 -0.00015 0.00000 -0.04673 -0.04941 2.66722 D15 -0.00009 0.00000 0.00000 0.00071 0.00099 0.00090 D16 3.13746 0.00001 0.00000 -0.00184 -0.00096 3.13649 D17 3.02134 0.00001 0.00000 0.01186 0.01103 3.03237 D18 1.47609 -0.00003 0.00000 -0.05680 -0.05786 1.41823 D19 -0.61128 -0.00005 0.00000 -0.06551 -0.06680 -0.67808 D20 -2.75984 -0.00005 0.00000 -0.06749 -0.06848 -2.82832 D21 -1.55132 -0.00003 0.00000 -0.06626 -0.06623 -1.61755 D22 2.64449 -0.00005 0.00000 -0.07497 -0.07517 2.56932 D23 0.49594 -0.00005 0.00000 -0.07694 -0.07685 0.41909 D24 -0.52551 -0.00002 0.00000 0.08007 0.08093 -0.44458 D25 0.18248 0.00006 0.00000 0.05348 0.05195 0.23442 D26 2.61510 -0.00005 0.00000 0.08545 0.08562 2.70072 D27 -2.96010 0.00003 0.00000 0.05885 0.05664 -2.90347 D28 0.00343 -0.00001 0.00000 -0.00009 0.00006 0.00349 D29 -3.13744 0.00001 0.00000 -0.00404 -0.00339 -3.14083 D30 2.26091 0.00012 0.00000 0.01678 0.01707 2.27799 D31 0.25026 0.00007 0.00000 0.00231 0.00252 0.25278 D32 -1.87064 0.00004 0.00000 -0.00058 0.00002 -1.87061 D33 2.12564 -0.00001 0.00000 -0.01549 -0.01441 2.11123 D34 -0.31788 -0.00005 0.00000 -0.00785 -0.00821 -0.32609 D35 -0.27069 -0.00002 0.00000 -0.10408 -0.10386 -0.37455 D36 1.80000 0.00004 0.00000 -0.11298 -0.11274 1.68725 D37 -2.44808 -0.00004 0.00000 -0.12591 -0.12638 -2.57446 D38 -2.51254 -0.00011 0.00000 0.01086 0.01054 -2.50200 D39 -0.44186 -0.00005 0.00000 0.00196 0.00166 -0.44020 D40 1.59325 -0.00014 0.00000 -0.01096 -0.01197 1.58127 D41 -0.81215 0.00002 0.00000 -0.08660 -0.08550 -0.89765 D42 0.58171 0.00008 0.00000 -0.01765 -0.01816 0.56356 D43 -0.18825 -0.00001 0.00000 -0.00507 -0.00465 -0.19290 D44 2.95570 -0.00005 0.00000 -0.00355 -0.00371 2.95200 D45 2.94142 0.00003 0.00000 -0.00541 -0.00475 2.93667 D46 -0.19781 -0.00001 0.00000 -0.00388 -0.00381 -0.20161 D47 -1.52456 0.00007 0.00000 0.02429 0.02486 -1.49970 D48 -1.75595 0.00019 0.00000 0.04147 0.04218 -1.71377 D49 -0.02714 0.00000 0.00000 0.00016 0.00030 -0.02684 D50 -3.13937 0.00002 0.00000 -0.00156 -0.00130 -3.14068 D51 1.62962 0.00003 0.00000 0.02464 0.02497 1.65459 D52 1.39824 0.00014 0.00000 0.04183 0.04228 1.44052 D53 3.12705 -0.00004 0.00000 0.00051 0.00041 3.12745 D54 0.01481 -0.00003 0.00000 -0.00121 -0.00119 0.01362 D55 1.82534 -0.00012 0.00000 0.06922 0.06846 1.89380 D56 -0.02616 -0.00005 0.00000 0.00015 -0.00026 -0.02642 D57 -3.12932 -0.00005 0.00000 0.00182 0.00109 -3.12823 D58 -1.31875 -0.00008 0.00000 0.06762 0.06746 -1.25129 D59 3.11293 -0.00001 0.00000 -0.00146 -0.00126 3.11167 D60 0.00978 -0.00001 0.00000 0.00021 0.00009 0.00987 D61 -1.06704 0.00014 0.00000 -0.01828 -0.01732 -1.08436 D62 1.08331 0.00013 0.00000 -0.01731 -0.01722 1.06609 D63 3.09497 0.00009 0.00000 -0.01723 -0.01656 3.07841 D64 0.41080 0.00002 0.00000 0.00856 0.00842 0.41921 D65 2.56114 0.00001 0.00000 0.00953 0.00852 2.56967 D66 -1.71038 -0.00003 0.00000 0.00960 0.00918 -1.70120 D67 -2.76687 0.00002 0.00000 0.00705 0.00718 -2.75970 D68 -0.61653 0.00001 0.00000 0.00802 0.00728 -0.60924 D69 1.39513 -0.00003 0.00000 0.00810 0.00794 1.40308 D70 -0.57394 0.00003 0.00000 -0.01205 -0.01161 -0.58555 D71 1.53726 -0.00002 0.00000 -0.01285 -0.01256 1.52469 D72 -2.72963 -0.00001 0.00000 -0.01171 -0.01163 -2.74126 D73 -2.73560 0.00010 0.00000 -0.01259 -0.01215 -2.74775 D74 -0.62441 0.00005 0.00000 -0.01339 -0.01310 -0.63751 D75 1.39190 0.00006 0.00000 -0.01225 -0.01217 1.37972 D76 1.53013 0.00005 0.00000 -0.01267 -0.01241 1.51772 D77 -2.64186 0.00000 0.00000 -0.01347 -0.01336 -2.65522 D78 -0.62556 0.00001 0.00000 -0.01233 -0.01243 -0.63799 D79 -0.71393 -0.00006 0.00000 0.04423 0.04394 -0.66999 D80 1.47625 -0.00014 0.00000 0.04346 0.04260 1.51885 D81 -2.74777 -0.00005 0.00000 0.04357 0.04307 -2.70470 D82 1.46443 -0.00005 0.00000 -0.00573 -0.00609 1.45834 D83 1.60197 -0.00012 0.00000 -0.00479 -0.00565 1.59632 D84 0.41173 -0.00005 0.00000 0.00827 0.00785 0.41959 D85 -2.75736 -0.00006 0.00000 0.00989 0.00936 -2.74799 D86 -0.65932 -0.00001 0.00000 -0.00474 -0.00450 -0.66382 D87 -0.52178 -0.00008 0.00000 -0.00379 -0.00405 -0.52583 D88 -1.71202 -0.00001 0.00000 0.00926 0.00945 -1.70257 D89 1.40208 -0.00002 0.00000 0.01089 0.01096 1.41304 D90 -2.67055 -0.00001 0.00000 -0.00683 -0.00661 -2.67716 D91 -2.53301 -0.00008 0.00000 -0.00589 -0.00617 -2.53918 D92 2.55994 0.00000 0.00000 0.00717 0.00733 2.56727 D93 -0.60915 -0.00001 0.00000 0.00879 0.00885 -0.60031 D94 -1.75474 0.00021 0.00000 0.01812 0.01841 -1.73633 D95 0.40979 0.00012 0.00000 0.01543 0.01602 0.42580 D96 2.47148 0.00015 0.00000 0.01764 0.01806 2.48954 Item Value Threshold Converged? Maximum Force 0.000956 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.231269 0.001800 NO RMS Displacement 0.039664 0.001200 NO Predicted change in Energy=-1.599392D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.912655 -0.073471 -0.346232 2 6 0 1.742312 0.601215 -0.072209 3 6 0 1.707091 -0.634561 -0.602799 4 1 0 4.482879 -0.457928 0.508912 5 1 0 1.026025 1.333173 0.242779 6 1 0 0.949702 -1.326162 -0.906149 7 1 0 4.497760 0.280518 -1.204425 8 8 0 3.008540 -1.121546 -0.805675 9 8 0 3.067906 1.021097 0.118286 10 6 0 -1.355437 0.686647 1.379147 11 6 0 -1.215375 -0.756096 1.168837 12 6 0 -1.964770 -1.388273 0.252182 13 6 0 -2.993048 -0.662869 -0.567383 14 6 0 -2.711317 0.845041 -0.699417 15 6 0 -2.064577 1.436281 0.520702 16 1 0 -0.871918 1.105555 2.258823 17 1 0 -0.486973 -1.276256 1.787048 18 1 0 -1.893465 -2.459422 0.080561 19 1 0 -3.074723 -1.111235 -1.576053 20 1 0 -2.041864 1.022298 -1.569143 21 1 0 -2.187798 2.509104 0.646537 22 1 0 -3.654450 1.377798 -0.930682 23 1 0 -3.984137 -0.816878 -0.085961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289253 0.000000 3 C 2.290232 1.345328 0.000000 4 H 1.097375 2.995028 2.995346 0.000000 5 H 3.264692 1.071469 2.247404 3.902397 0.000000 6 H 3.265246 2.244654 1.069566 3.903789 2.897917 7 H 1.097338 2.996207 2.997859 1.865756 3.905820 8 O 1.458415 2.260357 1.404309 2.083796 3.324946 9 O 1.458581 1.403492 2.261191 2.083807 2.069339 10 C 5.595311 3.421956 3.879790 6.012761 2.716743 11 C 5.390557 3.482873 3.419689 5.744085 3.201016 12 C 6.052349 4.219686 3.844689 6.519480 4.043663 13 C 6.934337 4.926128 4.700357 7.555785 4.559989 14 C 6.696671 4.504181 4.660566 7.410414 3.885065 15 C 6.225611 3.942244 4.447035 6.815963 3.104786 16 H 5.573918 3.538682 4.227076 5.846411 2.778207 17 H 5.035305 3.457086 3.307121 5.196414 3.388664 18 H 6.291736 4.754967 4.094032 6.696807 4.788894 19 H 7.170277 5.328964 4.903079 7.867098 5.108759 20 H 6.176773 4.091224 4.211136 7.005830 3.576542 21 H 6.698568 4.427459 5.158839 7.302064 3.445939 22 H 7.727150 5.519519 5.736132 8.465131 4.825542 23 H 7.935976 5.899440 5.717555 8.495474 5.461915 6 7 8 9 10 6 H 0.000000 7 H 3.906291 0.000000 8 O 2.071419 2.083882 0.000000 9 O 3.323535 2.083868 2.334128 0.000000 10 C 3.819377 6.410905 5.204547 4.611680 0.000000 11 C 3.052556 6.272708 4.676935 4.754847 1.464703 12 C 3.136835 6.831608 5.091563 5.581292 2.438571 13 C 4.012480 7.576807 6.023805 6.327800 2.879573 14 C 4.261445 7.248759 6.049423 5.839439 2.486749 15 C 4.330459 6.883032 5.834233 5.164949 1.342295 16 H 4.387322 6.442688 5.423015 4.484557 1.087707 17 H 3.052839 6.018307 4.354854 4.549699 2.184858 18 H 3.215816 7.071508 5.158001 6.060581 3.445801 19 H 4.085457 7.708281 6.131858 6.719339 3.862839 20 H 3.860608 6.591658 5.539453 5.381187 3.045694 21 H 5.192687 7.286243 6.503266 5.487771 2.133281 22 H 5.339496 8.230279 7.117428 6.813049 3.331435 23 H 5.027409 8.625417 7.036217 7.290486 3.364103 11 12 13 14 15 11 C 0.000000 12 C 1.342198 0.000000 13 C 2.486618 1.501751 0.000000 14 C 2.879558 2.539796 1.539675 0.000000 15 C 2.438799 2.839044 2.540161 1.502174 0.000000 16 H 2.184440 3.382323 3.951450 3.493199 2.133748 17 H 1.087806 2.133599 3.492850 3.953494 3.383833 18 H 2.132010 1.087151 2.203750 3.492380 3.924220 19 H 3.334324 2.156662 1.106850 2.174298 3.450597 20 H 3.367834 3.022255 2.179005 1.111760 2.130575 21 H 3.446727 3.923621 3.490479 2.203354 1.087183 22 H 3.861421 3.450411 2.175721 1.107617 2.153516 23 H 3.040437 2.125718 1.112539 2.181370 3.021502 16 17 18 19 20 16 H 0.000000 17 H 2.458410 0.000000 18 H 4.300865 2.508026 0.000000 19 H 4.946997 4.246661 2.440768 0.000000 20 H 4.003627 4.354889 3.855635 2.370403 0.000000 21 H 2.510170 4.303779 5.009312 4.339746 2.672288 22 H 4.241408 4.946006 4.341421 2.635882 1.770436 23 H 4.345074 3.993664 2.663942 1.770325 3.058565 21 22 23 21 H 0.000000 22 H 2.432806 0.000000 23 H 3.850395 2.374626 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.785569 -0.004553 -0.069505 2 6 0 1.586003 0.624061 -0.155731 3 6 0 1.618333 -0.715434 -0.276626 4 1 0 4.300077 -0.080310 0.896815 5 1 0 0.831843 1.384726 -0.129696 6 1 0 0.901412 -1.500031 -0.396644 7 1 0 4.423882 0.092955 -0.956748 8 8 0 2.942037 -1.182584 -0.235847 9 8 0 2.883990 1.141052 -0.022546 10 6 0 -1.611207 1.014878 0.999643 11 6 0 -1.422898 -0.414534 1.257858 12 6 0 -2.088127 -1.331673 0.538259 13 6 0 -3.069791 -0.941472 -0.529137 14 6 0 -2.813891 0.463009 -1.105806 15 6 0 -2.272380 1.430360 -0.092136 16 1 0 -1.203437 1.706091 1.733847 17 1 0 -0.730139 -0.685306 2.051640 18 1 0 -1.979767 -2.399164 0.713239 19 1 0 -3.066750 -1.682538 -1.351286 20 1 0 -2.086567 0.392815 -1.943709 21 1 0 -2.429174 2.482985 -0.314313 22 1 0 -3.749480 0.855621 -1.550040 23 1 0 -4.089783 -0.983453 -0.086876 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2527252 0.4805502 0.4468519 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.4272258542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 -0.009973 -0.000142 -0.002839 Ang= -1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590250323774E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9984 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 0.000029142 0.000018411 0.000002011 2 6 -0.000605991 0.000233942 0.000317627 3 6 -0.000262529 0.000631986 -0.000059586 4 1 -0.000002502 0.000006348 -0.000018543 5 1 0.000200847 -0.000811225 -0.000349459 6 1 0.000261651 0.000263435 0.000311875 7 1 -0.000027687 -0.000026325 -0.000005104 8 8 0.000024459 0.000172306 0.000118991 9 8 0.000210210 -0.000507787 -0.000323018 10 6 0.000000344 0.000164106 0.000175893 11 6 0.000129857 -0.000030561 0.000118899 12 6 -0.000072383 -0.000279618 -0.000147332 13 6 -0.000026563 -0.000314754 0.000241377 14 6 0.000116816 0.000404613 0.000128812 15 6 -0.000094355 0.000034183 -0.000373079 16 1 -0.000012062 0.000026476 0.000020864 17 1 0.000008653 -0.000029296 0.000036679 18 1 -0.000069085 0.000002994 -0.000101003 19 1 0.000088032 -0.000298521 -0.000101129 20 1 0.000110984 0.000349067 0.000023054 21 1 0.000046925 -0.000022945 0.000015218 22 1 -0.000018370 -0.000017384 -0.000003794 23 1 -0.000036393 0.000030552 -0.000029254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811225 RMS 0.000224174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000636162 RMS 0.000117241 Search for a saddle point. Step number 99 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 78 79 93 94 95 96 97 98 99 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00009 0.00001 0.00009 0.00185 0.00323 Eigenvalues --- 0.00552 0.00624 0.00852 0.00885 0.01051 Eigenvalues --- 0.01439 0.01478 0.01575 0.01657 0.01785 Eigenvalues --- 0.02150 0.02259 0.02413 0.02606 0.02909 Eigenvalues --- 0.03077 0.03280 0.03640 0.03980 0.04595 Eigenvalues --- 0.04652 0.05506 0.05639 0.05673 0.05803 Eigenvalues --- 0.06435 0.07261 0.08508 0.08658 0.08887 Eigenvalues --- 0.09964 0.10199 0.11258 0.13474 0.18247 Eigenvalues --- 0.20478 0.21509 0.22654 0.22908 0.23522 Eigenvalues --- 0.23929 0.25089 0.25362 0.26216 0.26479 Eigenvalues --- 0.26619 0.27599 0.28462 0.29201 0.30120 Eigenvalues --- 0.31585 0.32306 0.32740 0.39237 0.42111 Eigenvalues --- 0.57915 0.59031 0.67507 Eigenvectors required to have negative eigenvalues: D17 D25 D27 D22 D21 1 -0.33227 -0.29923 -0.29902 0.29629 0.29390 D23 D24 D26 D13 D14 1 0.29036 -0.24797 -0.24776 0.22087 0.21088 RFO step: Lambda0=9.258803434D-05 Lambda=-1.27507690D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.03108022 RMS(Int)= 0.00063229 Iteration 2 RMS(Cart)= 0.00080485 RMS(Int)= 0.00025089 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00025089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07374 -0.00002 0.00000 0.00002 0.00002 2.07376 R2 2.07367 -0.00002 0.00000 -0.00002 -0.00002 2.07365 R3 2.75600 -0.00027 0.00000 0.00006 0.00009 2.75609 R4 2.75632 -0.00021 0.00000 0.00021 0.00029 2.75661 R5 2.54230 -0.00064 0.00000 -0.00117 -0.00125 2.54105 R6 2.02478 -0.00058 0.00000 -0.00158 -0.00140 2.02338 R7 2.65222 0.00014 0.00000 0.00024 0.00026 2.65247 R8 7.44976 -0.00014 0.00000 -0.09602 -0.09614 7.35362 R9 2.02119 -0.00036 0.00000 -0.00039 -0.00059 2.02060 R10 2.65376 0.00002 0.00000 -0.00023 -0.00029 2.65347 R11 5.86720 0.00017 0.00000 -0.07608 -0.07560 5.79159 R12 6.75868 -0.00017 0.00000 -0.15173 -0.15165 6.60703 R13 5.92776 -0.00004 0.00000 -0.05792 -0.05786 5.86990 R14 7.72039 -0.00005 0.00000 -0.19734 -0.19784 7.52256 R15 2.76789 0.00013 0.00000 -0.00010 -0.00017 2.76772 R16 2.53657 0.00010 0.00000 0.00003 -0.00004 2.53653 R17 2.05547 0.00002 0.00000 -0.00002 -0.00002 2.05545 R18 2.53639 0.00020 0.00000 -0.00034 -0.00034 2.53605 R19 2.05566 0.00004 0.00000 0.00000 0.00000 2.05565 R20 2.83790 0.00000 0.00000 -0.00013 0.00034 2.83823 R21 2.05442 0.00001 0.00000 -0.00003 -0.00003 2.05438 R22 2.90956 0.00062 0.00000 0.00119 0.00123 2.91080 R23 2.09164 0.00017 0.00000 -0.00044 -0.00024 2.09141 R24 2.10239 0.00002 0.00000 -0.00003 -0.00003 2.10236 R25 2.83870 -0.00010 0.00000 0.00080 0.00080 2.83950 R26 2.10092 0.00006 0.00000 0.00138 0.00122 2.10214 R27 2.09309 0.00001 0.00000 -0.00010 -0.00010 2.09299 R28 2.05448 -0.00003 0.00000 -0.00013 -0.00013 2.05435 A1 2.03240 0.00000 0.00000 -0.00003 -0.00003 2.03237 A2 1.89215 0.00006 0.00000 0.00008 0.00006 1.89221 A3 1.89197 0.00006 0.00000 -0.00021 -0.00022 1.89175 A4 1.89231 0.00003 0.00000 -0.00008 -0.00007 1.89224 A5 1.89209 0.00008 0.00000 0.00019 0.00019 1.89228 A6 1.85520 -0.00025 0.00000 0.00005 0.00008 1.85528 A7 2.38321 -0.00010 0.00000 0.00316 0.00270 2.38591 A8 1.93164 -0.00021 0.00000 -0.00041 -0.00057 1.93108 A9 1.80145 -0.00002 0.00000 -0.00673 -0.00695 1.79450 A10 1.96831 0.00031 0.00000 -0.00276 -0.00215 1.96617 A11 2.54683 0.00024 0.00000 0.00352 0.00287 2.54970 A12 2.38090 0.00013 0.00000 -0.00243 -0.00321 2.37769 A13 1.92971 0.00012 0.00000 0.00100 0.00125 1.93096 A14 1.97257 -0.00025 0.00000 0.00143 0.00196 1.97453 A15 1.94456 0.00015 0.00000 -0.02010 -0.02057 1.92399 A16 0.63406 0.00000 0.00000 0.01508 0.01515 0.64921 A17 2.17244 0.00009 0.00000 -0.01110 -0.01173 2.16072 A18 2.36035 0.00009 0.00000 0.02762 0.02801 2.38836 A19 0.54786 0.00001 0.00000 0.02036 0.02054 0.56840 A20 1.85438 0.00011 0.00000 -0.00061 -0.00076 1.85362 A21 1.85384 0.00023 0.00000 -0.00003 0.00000 1.85384 A22 2.10458 0.00003 0.00000 0.00044 0.00030 2.10488 A23 2.04089 0.00001 0.00000 -0.00039 -0.00032 2.04057 A24 2.13765 -0.00004 0.00000 -0.00004 0.00003 2.13768 A25 2.10437 0.00001 0.00000 -0.00006 -0.00008 2.10429 A26 2.04141 0.00000 0.00000 0.00001 0.00002 2.04144 A27 2.13740 -0.00001 0.00000 0.00005 0.00006 2.13746 A28 1.29128 -0.00009 0.00000 0.03185 0.03193 1.32321 A29 2.00986 -0.00003 0.00000 -0.05090 -0.05099 1.95888 A30 1.47091 0.00012 0.00000 0.01583 0.01597 1.48687 A31 2.12646 0.00000 0.00000 -0.00068 -0.00043 2.12602 A32 2.13561 0.00005 0.00000 0.00108 0.00056 2.13617 A33 2.02049 -0.00004 0.00000 -0.00045 -0.00018 2.02031 A34 1.97641 -0.00005 0.00000 -0.00068 -0.00105 1.97536 A35 1.93070 -0.00007 0.00000 0.00011 0.00062 1.93132 A36 1.88278 0.00002 0.00000 0.00034 0.00030 1.88309 A37 1.90930 0.00008 0.00000 0.00071 0.00048 1.90978 A38 1.91313 0.00003 0.00000 -0.00015 0.00007 1.91320 A39 1.84682 -0.00001 0.00000 -0.00032 -0.00039 1.84643 A40 1.97643 -0.00002 0.00000 -0.00120 -0.00108 1.97535 A41 1.91072 0.00002 0.00000 -0.00073 -0.00067 1.91006 A42 1.91046 0.00005 0.00000 0.00016 0.00009 1.91054 A43 1.88957 -0.00003 0.00000 0.00121 0.00098 1.89056 A44 1.92504 0.00001 0.00000 0.00000 0.00009 1.92513 A45 1.84700 -0.00003 0.00000 0.00070 0.00070 1.84770 A46 1.00951 0.00002 0.00000 0.02515 0.02518 1.03469 A47 1.78260 -0.00001 0.00000 -0.02084 -0.02099 1.76161 A48 1.91334 -0.00001 0.00000 -0.00325 -0.00313 1.91021 A49 1.06193 -0.00002 0.00000 0.03036 0.03044 1.09237 A50 1.92068 -0.00007 0.00000 -0.02050 -0.02062 1.90007 A51 1.72739 0.00007 0.00000 -0.00975 -0.00977 1.71761 A52 2.12598 0.00004 0.00000 -0.00103 -0.00081 2.12517 A53 2.13761 -0.00006 0.00000 0.00014 0.00016 2.13778 A54 2.01929 0.00002 0.00000 0.00089 0.00065 2.01993 A55 1.36862 -0.00003 0.00000 0.01593 0.01541 1.38402 A56 1.70526 0.00004 0.00000 0.01612 0.01618 1.72144 D1 2.02799 -0.00002 0.00000 -0.00112 -0.00112 2.02686 D2 -2.03383 0.00004 0.00000 -0.00116 -0.00117 -2.03499 D3 -0.00281 0.00002 0.00000 -0.00095 -0.00094 -0.00375 D4 -2.02969 0.00003 0.00000 0.00098 0.00096 -2.02873 D5 2.03239 -0.00006 0.00000 0.00103 0.00101 2.03341 D6 0.00123 0.00000 0.00000 0.00100 0.00096 0.00219 D7 0.00888 -0.00003 0.00000 0.00302 0.00268 0.01156 D8 -3.13636 0.00001 0.00000 0.00235 0.00212 -3.13423 D9 -3.14076 -0.00001 0.00000 0.00076 0.00059 -3.14017 D10 -0.00281 0.00003 0.00000 0.00008 0.00003 -0.00277 D11 0.06413 -0.00006 0.00000 0.03562 0.03537 0.09950 D12 -3.08111 -0.00002 0.00000 0.03495 0.03481 -3.04630 D13 -0.48253 -0.00009 0.00000 0.04144 0.04097 -0.44156 D14 2.66722 -0.00010 0.00000 0.04373 0.04309 2.71031 D15 0.00090 -0.00002 0.00000 -0.00069 -0.00064 0.00026 D16 3.13649 -0.00001 0.00000 -0.00235 -0.00217 3.13432 D17 3.03237 0.00002 0.00000 -0.06226 -0.06249 2.96989 D18 1.41823 0.00004 0.00000 0.01774 0.01753 1.43576 D19 -0.67808 -0.00002 0.00000 0.00933 0.00918 -0.66891 D20 -2.82832 -0.00002 0.00000 0.02170 0.02153 -2.80678 D21 -1.61755 0.00001 0.00000 0.07674 0.07669 -1.54086 D22 2.56932 -0.00004 0.00000 0.06833 0.06834 2.63766 D23 0.41909 -0.00005 0.00000 0.08070 0.08070 0.49979 D24 -0.44458 0.00000 0.00000 -0.07801 -0.07738 -0.52196 D25 0.23442 0.00007 0.00000 -0.06162 -0.06248 0.17195 D26 2.70072 -0.00004 0.00000 -0.07733 -0.07681 2.62391 D27 -2.90347 0.00003 0.00000 -0.06093 -0.06191 -2.96537 D28 0.00349 -0.00003 0.00000 0.00056 0.00059 0.00407 D29 -3.14083 0.00000 0.00000 0.00005 0.00015 -3.14068 D30 2.27799 0.00014 0.00000 -0.00068 -0.00084 2.27715 D31 0.25278 0.00006 0.00000 -0.01263 -0.01257 0.24021 D32 -1.87061 0.00004 0.00000 -0.00010 -0.00023 -1.87085 D33 2.11123 0.00000 0.00000 -0.00382 -0.00381 2.10742 D34 -0.32609 -0.00007 0.00000 0.01339 0.01345 -0.31264 D35 -0.37455 -0.00001 0.00000 0.05567 0.05577 -0.31877 D36 1.68725 -0.00005 0.00000 0.07077 0.07005 1.75731 D37 -2.57446 -0.00004 0.00000 0.07187 0.07131 -2.50315 D38 -2.50200 -0.00005 0.00000 -0.01006 -0.00964 -2.51164 D39 -0.44020 -0.00008 0.00000 0.00504 0.00464 -0.43556 D40 1.58127 -0.00008 0.00000 0.00614 0.00589 1.58717 D41 -0.89765 0.00001 0.00000 0.05576 0.05607 -0.84157 D42 0.56356 0.00007 0.00000 0.00638 0.00615 0.56971 D43 -0.19290 0.00000 0.00000 -0.00281 -0.00269 -0.19560 D44 2.95200 -0.00005 0.00000 -0.00337 -0.00334 2.94865 D45 2.93667 0.00003 0.00000 -0.00194 -0.00181 2.93486 D46 -0.20161 -0.00001 0.00000 -0.00250 -0.00246 -0.20407 D47 -1.49970 0.00004 0.00000 0.01106 0.01124 -1.48846 D48 -1.71377 0.00013 0.00000 0.00918 0.00917 -1.70460 D49 -0.02684 0.00001 0.00000 0.00054 0.00057 -0.02627 D50 -3.14068 0.00002 0.00000 0.00050 0.00054 -3.14014 D51 1.65459 0.00001 0.00000 0.01015 0.01031 1.66490 D52 1.44052 0.00009 0.00000 0.00827 0.00824 1.44876 D53 3.12745 -0.00003 0.00000 -0.00037 -0.00037 3.12709 D54 0.01362 -0.00002 0.00000 -0.00041 -0.00040 0.01322 D55 1.89380 -0.00013 0.00000 -0.04219 -0.04215 1.85165 D56 -0.02642 -0.00004 0.00000 0.00009 -0.00005 -0.02647 D57 -3.12823 -0.00006 0.00000 0.00175 0.00160 -3.12663 D58 -1.25129 -0.00008 0.00000 -0.04160 -0.04146 -1.29275 D59 3.11167 0.00000 0.00000 0.00068 0.00064 3.11232 D60 0.00987 -0.00002 0.00000 0.00234 0.00229 0.01215 D61 -1.08436 0.00011 0.00000 -0.00532 -0.00504 -1.08941 D62 1.06609 0.00013 0.00000 -0.00479 -0.00471 1.06138 D63 3.07841 0.00009 0.00000 -0.00493 -0.00467 3.07374 D64 0.41921 -0.00001 0.00000 0.00423 0.00418 0.42339 D65 2.56967 0.00001 0.00000 0.00475 0.00451 2.57418 D66 -1.70120 -0.00003 0.00000 0.00462 0.00455 -1.69665 D67 -2.75970 0.00001 0.00000 0.00270 0.00266 -2.75704 D68 -0.60924 0.00003 0.00000 0.00323 0.00299 -0.60626 D69 1.40308 -0.00001 0.00000 0.00309 0.00303 1.40610 D70 -0.58555 0.00003 0.00000 -0.00591 -0.00569 -0.59124 D71 1.52469 -0.00001 0.00000 -0.00569 -0.00563 1.51907 D72 -2.74126 0.00000 0.00000 -0.00517 -0.00512 -2.74638 D73 -2.74775 0.00010 0.00000 -0.00610 -0.00611 -2.75386 D74 -0.63751 0.00006 0.00000 -0.00589 -0.00605 -0.64356 D75 1.37972 0.00006 0.00000 -0.00537 -0.00554 1.37418 D76 1.51772 0.00005 0.00000 -0.00604 -0.00595 1.51177 D77 -2.65522 0.00001 0.00000 -0.00582 -0.00589 -2.66111 D78 -0.63799 0.00001 0.00000 -0.00530 -0.00538 -0.64337 D79 -0.66999 -0.00008 0.00000 -0.02676 -0.02677 -0.69675 D80 1.51885 -0.00013 0.00000 -0.02704 -0.02733 1.49151 D81 -2.70470 -0.00006 0.00000 -0.02703 -0.02722 -2.73192 D82 1.45834 -0.00004 0.00000 0.02112 0.02091 1.47924 D83 1.59632 -0.00011 0.00000 0.02879 0.02866 1.62499 D84 0.41959 -0.00005 0.00000 0.00363 0.00357 0.42316 D85 -2.74799 -0.00006 0.00000 0.00366 0.00359 -2.74440 D86 -0.66382 -0.00004 0.00000 0.02198 0.02176 -0.64206 D87 -0.52583 -0.00010 0.00000 0.02965 0.02951 -0.49632 D88 -1.70257 -0.00004 0.00000 0.00448 0.00442 -1.69815 D89 1.41304 -0.00005 0.00000 0.00451 0.00444 1.41748 D90 -2.67716 0.00002 0.00000 0.02046 0.02031 -2.65685 D91 -2.53918 -0.00005 0.00000 0.02813 0.02807 -2.51111 D92 2.56727 0.00001 0.00000 0.00297 0.00298 2.57025 D93 -0.60031 0.00000 0.00000 0.00300 0.00300 -0.59731 D94 -1.73633 0.00015 0.00000 -0.01332 -0.01369 -1.75002 D95 0.42580 0.00012 0.00000 -0.01449 -0.01481 0.41099 D96 2.48954 0.00010 0.00000 -0.01352 -0.01384 2.47570 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.130816 0.001800 NO RMS Displacement 0.031272 0.001200 NO Predicted change in Energy=-1.296912D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.874214 -0.086943 -0.335390 2 6 0 1.711076 0.624912 -0.099121 3 6 0 1.665330 -0.602235 -0.646976 4 1 0 4.417698 -0.493377 0.526987 5 1 0 1.003931 1.366089 0.212429 6 1 0 0.900308 -1.273206 -0.975374 7 1 0 4.485084 0.266995 -1.175446 8 8 0 2.961153 -1.111474 -0.829116 9 8 0 3.039894 1.017410 0.125286 10 6 0 -1.348991 0.683951 1.397844 11 6 0 -1.206002 -0.759331 1.193916 12 6 0 -1.943002 -1.394280 0.269424 13 6 0 -2.960331 -0.670834 -0.565717 14 6 0 -2.671876 0.836083 -0.702104 15 6 0 -2.044029 1.431624 0.526287 16 1 0 -0.878638 1.105065 2.283571 17 1 0 -0.485403 -1.277382 1.822945 18 1 0 -1.870845 -2.466111 0.102595 19 1 0 -3.032575 -1.124323 -1.572677 20 1 0 -1.986917 1.005538 -1.562080 21 1 0 -2.168441 2.504833 0.646947 22 1 0 -3.609415 1.370214 -0.951935 23 1 0 -3.957204 -0.819190 -0.094609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289482 0.000000 3 C 2.289494 1.344667 0.000000 4 H 1.097387 2.994726 2.994256 0.000000 5 H 3.263424 1.070729 2.247293 3.900047 0.000000 6 H 3.265106 2.242324 1.069255 3.903493 2.896117 7 H 1.097327 2.996948 2.997641 1.865740 3.905462 8 O 1.458461 2.260669 1.404157 2.083886 3.324734 9 O 1.458735 1.403627 2.260324 2.083791 2.067442 10 C 5.557000 3.407110 3.862861 5.949722 2.721537 11 C 5.347848 3.478134 3.414397 5.669350 3.219399 12 C 5.992907 4.191092 3.806203 6.429344 4.038230 13 C 6.863307 4.870186 4.626883 7.460616 4.524372 14 C 6.621008 4.429272 4.569808 7.317116 3.824766 15 C 6.170425 3.891367 4.390043 6.742370 3.064778 16 H 5.556028 3.551674 4.239664 5.804462 2.811019 17 H 5.008175 3.483903 3.343947 5.131722 3.435086 18 H 6.233616 4.735533 4.066992 6.604359 4.791884 19 H 7.093009 5.266252 4.816618 7.766160 5.067755 20 H 6.086966 3.995032 4.094052 6.901453 3.496292 21 H 6.648005 4.375085 5.101559 7.237464 3.398454 22 H 7.649062 5.439705 5.639724 8.372260 4.758017 23 H 7.869261 5.849346 5.653765 8.404256 5.429786 6 7 8 9 10 6 H 0.000000 7 H 3.906772 0.000000 8 O 2.072350 2.083863 0.000000 9 O 3.322078 2.084130 2.334358 0.000000 10 C 3.810770 6.390000 5.173030 4.581802 0.000000 11 C 3.066990 6.249454 4.645626 4.725083 1.464615 12 C 3.106218 6.794687 5.033637 5.537714 2.438284 13 C 3.928765 7.528976 5.943695 6.271391 2.878790 14 C 4.157435 7.195136 5.961554 5.774233 2.486554 15 C 4.270856 6.847012 5.775493 5.116508 1.342276 16 H 4.409256 6.437133 5.417182 4.474458 1.087695 17 H 3.122627 6.006762 4.351977 4.536059 2.184793 18 H 3.203798 7.035700 5.104050 6.020863 3.445706 19 H 3.980766 7.655635 6.039687 6.659202 3.863717 20 H 3.724643 6.525468 5.431609 5.302469 3.044917 21 H 5.130568 7.252478 6.447416 5.441628 2.133297 22 H 5.227410 8.172391 7.024687 6.745235 3.331957 23 H 4.957549 8.580223 6.963375 7.237460 3.360004 11 12 13 14 15 11 C 0.000000 12 C 1.342019 0.000000 13 C 2.486324 1.501929 0.000000 14 C 2.879066 2.539614 1.540327 0.000000 15 C 2.438914 2.839352 2.540160 1.502599 0.000000 16 H 2.184145 3.381772 3.950405 3.493180 2.133735 17 H 1.087804 2.133468 3.492688 3.952628 3.383689 18 H 2.132157 1.087134 2.203778 3.491944 3.924518 19 H 3.335209 2.157170 1.106725 2.175131 3.451918 20 H 3.364536 3.019182 2.179563 1.112404 2.132156 21 H 3.446771 3.923829 3.490344 2.204112 1.087113 22 H 3.862128 3.451243 2.176316 1.107562 2.153914 23 H 3.038583 2.126090 1.112523 2.181982 3.018594 16 17 18 19 20 16 H 0.000000 17 H 2.458223 0.000000 18 H 4.300515 2.508412 0.000000 19 H 4.947753 4.247559 2.440604 0.000000 20 H 4.003401 4.350249 3.851878 2.372724 0.000000 21 H 2.510275 4.303573 5.009508 4.340994 2.675936 22 H 4.242163 4.946633 4.341894 2.634536 1.771374 23 H 4.340053 3.992537 2.665358 1.769952 3.060250 21 22 23 21 H 0.000000 22 H 2.433144 0.000000 23 H 3.846909 2.376858 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.752182 -0.019087 -0.037883 2 6 0 1.562789 0.633050 -0.189566 3 6 0 1.585497 -0.705732 -0.313161 4 1 0 4.235340 -0.102597 0.943872 5 1 0 0.818190 1.402452 -0.182308 6 1 0 0.862552 -1.480224 -0.457449 7 1 0 4.418989 0.073752 -0.904414 8 8 0 2.901940 -1.187757 -0.233861 9 8 0 2.861618 1.136039 -0.015740 10 6 0 -1.604997 1.031655 0.999823 11 6 0 -1.416390 -0.392821 1.283357 12 6 0 -2.065797 -1.323174 0.566609 13 6 0 -3.030018 -0.952280 -0.523578 14 6 0 -2.763449 0.442617 -1.120076 15 6 0 -2.245650 1.428261 -0.111020 16 1 0 -1.213877 1.735290 1.731262 17 1 0 -0.736205 -0.648827 2.092757 18 1 0 -1.958455 -2.387501 0.760373 19 1 0 -3.014216 -1.707555 -1.332373 20 1 0 -2.017381 0.357855 -1.940832 21 1 0 -2.401515 2.476737 -0.352307 22 1 0 -3.689697 0.825723 -1.591231 23 1 0 -4.057186 -0.986292 -0.097575 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2320739 0.4899713 0.4559703 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 343.2096727090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005436 0.000881 0.000354 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590282445558E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9984 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 0.000068372 0.000104849 0.000056725 2 6 -0.000016155 0.000823499 0.000632064 3 6 -0.000668302 0.000061689 -0.000394433 4 1 0.000000156 0.000001240 -0.000029839 5 1 -0.000209897 -0.000656144 -0.000293135 6 1 0.000240998 -0.000074949 0.000257903 7 1 -0.000044479 -0.000009252 0.000004299 8 8 -0.000014412 0.000279618 0.000154455 9 8 0.000508107 -0.000565466 -0.000362170 10 6 0.000039646 0.000289035 0.000207066 11 6 0.000203780 -0.000045386 0.000232693 12 6 -0.000385952 -0.000377782 -0.000332242 13 6 0.000091213 0.000030646 0.000252046 14 6 0.000269409 0.000148412 0.000117019 15 6 -0.000150709 -0.000096735 -0.000677455 16 1 0.000004309 0.000052312 0.000041608 17 1 0.000027786 -0.000041486 0.000044078 18 1 0.000002331 0.000010504 -0.000112196 19 1 0.000128264 -0.000265484 -0.000110963 20 1 -0.000125097 0.000358512 0.000357696 21 1 0.000009875 -0.000043475 -0.000011260 22 1 0.000029371 -0.000042513 -0.000018847 23 1 -0.000008614 0.000058357 -0.000015112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823499 RMS 0.000266746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479992 RMS 0.000109868 Search for a saddle point. Step number 100 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 74 77 78 94 95 96 97 98 99 100 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00018 0.00006 0.00010 0.00186 0.00322 Eigenvalues --- 0.00552 0.00625 0.00861 0.00886 0.01050 Eigenvalues --- 0.01443 0.01486 0.01582 0.01663 0.01798 Eigenvalues --- 0.02149 0.02261 0.02421 0.02615 0.02925 Eigenvalues --- 0.03101 0.03320 0.03665 0.04006 0.04620 Eigenvalues --- 0.04752 0.05546 0.05663 0.05680 0.05827 Eigenvalues --- 0.06524 0.07264 0.08513 0.08715 0.08895 Eigenvalues --- 0.09974 0.10204 0.11284 0.13699 0.18392 Eigenvalues --- 0.20522 0.21523 0.22747 0.22958 0.23583 Eigenvalues --- 0.23938 0.25092 0.25385 0.26224 0.26485 Eigenvalues --- 0.26625 0.27607 0.28487 0.29260 0.30184 Eigenvalues --- 0.31741 0.32350 0.32777 0.39268 0.42112 Eigenvalues --- 0.58016 0.59100 0.67576 Eigenvectors required to have negative eigenvalues: R14 R12 D17 D27 D25 1 0.48096 0.27433 -0.24915 -0.21799 -0.21392 R8 D33 D22 R13 R11 1 0.20211 -0.19804 0.19373 0.18814 0.18226 RFO step: Lambda0=1.346838370D-04 Lambda=-5.12618859D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.03702668 RMS(Int)= 0.00046092 Iteration 2 RMS(Cart)= 0.00055236 RMS(Int)= 0.00018644 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00018644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07376 -0.00002 0.00000 -0.00002 -0.00002 2.07374 R2 2.07365 -0.00003 0.00000 0.00004 0.00004 2.07369 R3 2.75609 -0.00014 0.00000 0.00011 0.00008 2.75617 R4 2.75661 -0.00028 0.00000 0.00010 0.00008 2.75669 R5 2.54105 0.00008 0.00000 0.00004 0.00006 2.54111 R6 2.02338 -0.00029 0.00000 -0.00056 -0.00042 2.02296 R7 2.65247 0.00034 0.00000 -0.00016 -0.00014 2.65233 R8 7.35362 0.00000 0.00000 0.09519 0.09488 7.44850 R9 2.02060 -0.00021 0.00000 -0.00007 0.00001 2.02061 R10 2.65347 0.00000 0.00000 -0.00002 -0.00002 2.65345 R11 5.79159 0.00007 0.00000 0.08145 0.08146 5.87305 R12 6.60703 -0.00016 0.00000 0.13972 0.13984 6.74687 R13 5.86990 -0.00001 0.00000 0.07098 0.07149 5.94139 R14 7.52256 -0.00013 0.00000 0.19821 0.19788 7.72044 R15 2.76772 0.00023 0.00000 -0.00035 -0.00032 2.76740 R16 2.53653 0.00012 0.00000 -0.00008 -0.00006 2.53648 R17 2.05545 0.00006 0.00000 0.00007 0.00007 2.05551 R18 2.53605 0.00040 0.00000 -0.00028 -0.00032 2.53573 R19 2.05565 0.00006 0.00000 0.00007 0.00007 2.05573 R20 2.83823 -0.00007 0.00000 -0.00054 -0.00032 2.83792 R21 2.05438 0.00001 0.00000 0.00014 0.00014 2.05452 R22 2.91080 0.00030 0.00000 0.00022 0.00021 2.91100 R23 2.09141 0.00020 0.00000 0.00034 0.00015 2.09156 R24 2.10236 -0.00001 0.00000 -0.00002 -0.00002 2.10234 R25 2.83950 -0.00032 0.00000 0.00001 -0.00007 2.83943 R26 2.10214 -0.00031 0.00000 0.00016 0.00033 2.10247 R27 2.09299 -0.00004 0.00000 0.00030 0.00030 2.09329 R28 2.05435 -0.00005 0.00000 0.00014 0.00014 2.05448 A1 2.03237 0.00001 0.00000 -0.00002 -0.00002 2.03235 A2 1.89221 0.00004 0.00000 -0.00003 -0.00005 1.89216 A3 1.89175 0.00005 0.00000 -0.00008 -0.00006 1.89169 A4 1.89224 0.00001 0.00000 0.00007 0.00009 1.89233 A5 1.89228 0.00004 0.00000 0.00002 0.00001 1.89229 A6 1.85528 -0.00017 0.00000 0.00006 0.00004 1.85532 A7 2.38591 -0.00029 0.00000 -0.00018 -0.00052 2.38538 A8 1.93108 -0.00019 0.00000 0.00023 0.00016 1.93124 A9 1.79450 -0.00020 0.00000 0.01097 0.01083 1.80533 A10 1.96617 0.00048 0.00000 -0.00002 0.00037 1.96654 A11 2.54970 0.00040 0.00000 -0.01456 -0.01473 2.53497 A12 2.37769 0.00026 0.00000 0.00014 0.00015 2.37785 A13 1.93096 -0.00013 0.00000 -0.00011 -0.00008 1.93087 A14 1.97453 -0.00013 0.00000 -0.00002 -0.00007 1.97446 A15 1.92399 0.00019 0.00000 0.04765 0.04745 1.97144 A16 0.64921 -0.00010 0.00000 -0.01390 -0.01373 0.63548 A17 2.16072 0.00000 0.00000 -0.00608 -0.00640 2.15432 A18 2.38836 -0.00003 0.00000 -0.02264 -0.02252 2.36583 A19 0.56840 0.00001 0.00000 -0.02043 -0.02033 0.54807 A20 1.85362 0.00028 0.00000 -0.00001 -0.00001 1.85361 A21 1.85384 0.00021 0.00000 -0.00015 -0.00010 1.85373 A22 2.10488 -0.00004 0.00000 0.00076 0.00064 2.10552 A23 2.04057 0.00006 0.00000 -0.00034 -0.00028 2.04029 A24 2.13768 -0.00002 0.00000 -0.00042 -0.00036 2.13732 A25 2.10429 -0.00005 0.00000 0.00029 0.00012 2.10441 A26 2.04144 0.00003 0.00000 -0.00016 -0.00008 2.04135 A27 2.13746 0.00001 0.00000 -0.00012 -0.00004 2.13742 A28 1.32321 -0.00006 0.00000 -0.03092 -0.03070 1.29251 A29 1.95888 -0.00003 0.00000 0.04967 0.04965 2.00853 A30 1.48687 0.00006 0.00000 -0.01534 -0.01528 1.47159 A31 2.12602 -0.00006 0.00000 0.00082 0.00106 2.12708 A32 2.13617 0.00003 0.00000 -0.00013 -0.00052 2.13566 A33 2.02031 0.00003 0.00000 -0.00065 -0.00052 2.01979 A34 1.97536 0.00003 0.00000 0.00251 0.00229 1.97765 A35 1.93132 -0.00009 0.00000 -0.00136 -0.00127 1.93005 A36 1.88309 0.00001 0.00000 -0.00005 0.00000 1.88308 A37 1.90978 0.00007 0.00000 -0.00108 -0.00101 1.90877 A38 1.91320 -0.00002 0.00000 -0.00024 -0.00012 1.91308 A39 1.84643 0.00000 0.00000 0.00009 -0.00002 1.84641 A40 1.97535 0.00006 0.00000 0.00162 0.00153 1.97688 A41 1.91006 0.00006 0.00000 0.00072 0.00079 1.91084 A42 1.91054 -0.00001 0.00000 -0.00067 -0.00062 1.90993 A43 1.89056 -0.00008 0.00000 -0.00006 -0.00016 1.89040 A44 1.92513 0.00000 0.00000 -0.00123 -0.00117 1.92396 A45 1.84770 -0.00003 0.00000 -0.00050 -0.00049 1.84721 A46 1.03469 0.00001 0.00000 -0.03139 -0.03131 1.00338 A47 1.76161 0.00005 0.00000 0.02620 0.02601 1.78762 A48 1.91021 -0.00002 0.00000 0.00498 0.00493 1.91513 A49 1.09237 -0.00003 0.00000 -0.02177 -0.02197 1.07040 A50 1.90007 0.00002 0.00000 0.01538 0.01525 1.91532 A51 1.71761 0.00004 0.00000 0.00756 0.00779 1.72540 A52 2.12517 0.00009 0.00000 0.00087 0.00110 2.12627 A53 2.13778 -0.00007 0.00000 0.00019 0.00022 2.13800 A54 2.01993 -0.00002 0.00000 -0.00104 -0.00130 2.01863 A55 1.38402 -0.00001 0.00000 -0.01024 -0.01056 1.37347 A56 1.72144 0.00010 0.00000 -0.01324 -0.01348 1.70796 D1 2.02686 0.00001 0.00000 0.00169 0.00167 2.02853 D2 -2.03499 0.00005 0.00000 0.00168 0.00167 -2.03333 D3 -0.00375 0.00001 0.00000 0.00177 0.00174 -0.00201 D4 -2.02873 0.00002 0.00000 -0.00088 -0.00091 -2.02963 D5 2.03341 -0.00004 0.00000 -0.00081 -0.00084 2.03257 D6 0.00219 0.00001 0.00000 -0.00093 -0.00097 0.00123 D7 0.01156 0.00002 0.00000 -0.00135 -0.00106 0.01050 D8 -3.13423 0.00002 0.00000 -0.00118 -0.00085 -3.13508 D9 -3.14017 0.00004 0.00000 0.00133 0.00117 -3.13900 D10 -0.00277 0.00005 0.00000 0.00149 0.00138 -0.00140 D11 0.09950 -0.00006 0.00000 0.02326 0.02343 0.12292 D12 -3.04630 -0.00005 0.00000 0.02342 0.02364 -3.02265 D13 -0.44156 -0.00005 0.00000 0.02039 0.02099 -0.42057 D14 2.71031 -0.00008 0.00000 0.01768 0.01873 2.72905 D15 0.00026 -0.00003 0.00000 -0.00030 -0.00021 0.00006 D16 3.13432 -0.00002 0.00000 0.00168 0.00144 3.13576 D17 2.96989 0.00003 0.00000 -0.03482 -0.03450 2.93538 D18 1.43576 0.00011 0.00000 -0.02668 -0.02697 1.40879 D19 -0.66891 0.00003 0.00000 -0.01659 -0.01663 -0.68554 D20 -2.80678 0.00003 0.00000 -0.03183 -0.03197 -2.83876 D21 -1.54086 0.00005 0.00000 0.00681 0.00639 -1.53447 D22 2.63766 -0.00003 0.00000 0.01690 0.01673 2.65439 D23 0.49979 -0.00002 0.00000 0.00165 0.00139 0.50117 D24 -0.52196 0.00003 0.00000 0.00432 0.00430 -0.51766 D25 0.17195 0.00005 0.00000 -0.02586 -0.02555 0.14639 D26 2.62391 0.00003 0.00000 0.00415 0.00408 2.62799 D27 -2.96537 0.00005 0.00000 -0.02602 -0.02577 -2.99114 D28 0.00407 -0.00004 0.00000 -0.00203 -0.00194 0.00213 D29 -3.14068 -0.00003 0.00000 -0.00191 -0.00178 3.14072 D30 2.27715 0.00015 0.00000 0.00440 0.00449 2.28164 D31 0.24021 0.00006 0.00000 0.01234 0.01242 0.25263 D32 -1.87085 0.00005 0.00000 0.00403 0.00405 -1.86680 D33 2.10742 -0.00001 0.00000 -0.04951 -0.04975 2.05767 D34 -0.31264 -0.00009 0.00000 -0.01392 -0.01387 -0.32651 D35 -0.31877 -0.00007 0.00000 -0.01799 -0.01740 -0.33617 D36 1.75731 -0.00015 0.00000 -0.03034 -0.03042 1.72689 D37 -2.50315 -0.00010 0.00000 -0.03218 -0.03228 -2.53543 D38 -2.51164 -0.00001 0.00000 0.00971 0.00995 -2.50169 D39 -0.43556 -0.00009 0.00000 -0.00265 -0.00308 -0.43864 D40 1.58717 -0.00004 0.00000 -0.00449 -0.00493 1.58223 D41 -0.84157 0.00000 0.00000 -0.00702 -0.00731 -0.84888 D42 0.56971 0.00006 0.00000 -0.00835 -0.00844 0.56127 D43 -0.19560 0.00001 0.00000 0.00426 0.00432 -0.19127 D44 2.94865 -0.00002 0.00000 0.00472 0.00477 2.95342 D45 2.93486 0.00002 0.00000 0.00421 0.00432 2.93918 D46 -0.20407 -0.00002 0.00000 0.00467 0.00476 -0.19931 D47 -1.48846 0.00000 0.00000 -0.01249 -0.01243 -1.50089 D48 -1.70460 0.00005 0.00000 -0.00591 -0.00568 -1.71028 D49 -0.02627 0.00002 0.00000 0.00075 0.00072 -0.02556 D50 -3.14014 -0.00002 0.00000 -0.00034 -0.00022 -3.14036 D51 1.66490 -0.00001 0.00000 -0.01244 -0.01242 1.65248 D52 1.44876 0.00004 0.00000 -0.00585 -0.00567 1.44309 D53 3.12709 0.00001 0.00000 0.00080 0.00072 3.12781 D54 0.01322 -0.00003 0.00000 -0.00029 -0.00022 0.01300 D55 1.85165 -0.00009 0.00000 0.04114 0.04134 1.89299 D56 -0.02647 -0.00002 0.00000 0.00029 0.00018 -0.02629 D57 -3.12663 -0.00007 0.00000 -0.00062 -0.00062 -3.12725 D58 -1.29275 -0.00005 0.00000 0.04066 0.04087 -1.25188 D59 3.11232 0.00001 0.00000 -0.00019 -0.00028 3.11203 D60 0.01215 -0.00003 0.00000 -0.00110 -0.00108 0.01107 D61 -1.08941 0.00007 0.00000 -0.00051 -0.00039 -1.08979 D62 1.06138 0.00012 0.00000 -0.00113 -0.00101 1.06037 D63 3.07374 0.00008 0.00000 -0.00178 -0.00171 3.07203 D64 0.42339 -0.00004 0.00000 -0.00870 -0.00860 0.41480 D65 2.57418 0.00001 0.00000 -0.00932 -0.00922 2.56496 D66 -1.69665 -0.00003 0.00000 -0.00997 -0.00992 -1.70657 D67 -2.75704 0.00000 0.00000 -0.00783 -0.00785 -2.76489 D68 -0.60626 0.00005 0.00000 -0.00845 -0.00847 -0.61473 D69 1.40610 0.00001 0.00000 -0.00910 -0.00917 1.39693 D70 -0.59124 0.00002 0.00000 0.01263 0.01264 -0.57860 D71 1.51907 -0.00001 0.00000 0.01415 0.01403 1.53309 D72 -2.74638 -0.00002 0.00000 0.01357 0.01353 -2.73285 D73 -2.75386 0.00006 0.00000 0.01343 0.01342 -2.74044 D74 -0.64356 0.00004 0.00000 0.01494 0.01481 -0.62875 D75 1.37418 0.00003 0.00000 0.01437 0.01431 1.38850 D76 1.51177 0.00003 0.00000 0.01407 0.01408 1.52585 D77 -2.66111 0.00000 0.00000 0.01558 0.01547 -2.64564 D78 -0.64337 -0.00001 0.00000 0.01501 0.01497 -0.62840 D79 -0.69675 -0.00008 0.00000 0.02783 0.02775 -0.66900 D80 1.49151 -0.00006 0.00000 0.02931 0.02907 1.52059 D81 -2.73192 -0.00005 0.00000 0.02852 0.02841 -2.70351 D82 1.47924 -0.00001 0.00000 -0.03085 -0.03095 1.44830 D83 1.62499 -0.00006 0.00000 -0.02685 -0.02712 1.59787 D84 0.42316 -0.00004 0.00000 -0.00937 -0.00930 0.41385 D85 -2.74440 -0.00001 0.00000 -0.00834 -0.00840 -2.75280 D86 -0.64206 -0.00006 0.00000 -0.03278 -0.03284 -0.67490 D87 -0.49632 -0.00011 0.00000 -0.02877 -0.02900 -0.52532 D88 -1.69815 -0.00009 0.00000 -0.01130 -0.01119 -1.70934 D89 1.41748 -0.00006 0.00000 -0.01027 -0.01029 1.40719 D90 -2.65685 0.00002 0.00000 -0.03148 -0.03153 -2.68838 D91 -2.51111 -0.00003 0.00000 -0.02747 -0.02770 -2.53880 D92 2.57025 -0.00001 0.00000 -0.01000 -0.00988 2.56037 D93 -0.59731 0.00002 0.00000 -0.00897 -0.00898 -0.60629 D94 -1.75002 0.00006 0.00000 0.01448 0.01442 -1.73560 D95 0.41099 0.00011 0.00000 0.01690 0.01671 0.42771 D96 2.47570 0.00006 0.00000 0.01517 0.01501 2.49071 Item Value Threshold Converged? Maximum Force 0.000480 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.182824 0.001800 NO RMS Displacement 0.037101 0.001200 NO Predicted change in Energy= 3.393332D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.906455 -0.090851 -0.300929 2 6 0 1.736845 0.616713 -0.118304 3 6 0 1.705432 -0.622273 -0.639970 4 1 0 4.436933 -0.475279 0.579437 5 1 0 1.021297 1.361621 0.162911 6 1 0 0.949028 -1.303249 -0.967752 7 1 0 4.530025 0.246903 -1.138341 8 8 0 3.006153 -1.130449 -0.786647 9 8 0 3.059860 1.019814 0.120657 10 6 0 -1.335207 0.688382 1.367663 11 6 0 -1.189690 -0.752664 1.151308 12 6 0 -1.950120 -1.387129 0.245902 13 6 0 -2.996604 -0.666977 -0.555059 14 6 0 -2.731853 0.845008 -0.684477 15 6 0 -2.064529 1.436380 0.524922 16 1 0 -0.837436 1.107937 2.239072 17 1 0 -0.447628 -1.269705 1.755804 18 1 0 -1.875621 -2.457575 0.070933 19 1 0 -3.088054 -1.111273 -1.564640 20 1 0 -2.083664 1.033880 -1.568791 21 1 0 -2.191800 2.508107 0.655977 22 1 0 -3.685315 1.369725 -0.890947 23 1 0 -3.979488 -0.833018 -0.061043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289369 0.000000 3 C 2.289511 1.344696 0.000000 4 H 1.097377 2.994957 2.994939 0.000000 5 H 3.263275 1.070504 2.246886 3.900548 0.000000 6 H 3.265109 2.242425 1.069260 3.904460 2.895713 7 H 1.097349 2.996513 2.997026 1.865737 3.904744 8 O 1.458503 2.260620 1.404148 2.083882 3.324414 9 O 1.458778 1.403553 2.260415 2.083774 2.067452 10 C 5.555756 3.413317 3.872194 5.940792 2.730895 11 C 5.340195 3.471557 3.406965 5.662409 3.214902 12 C 6.023191 4.212094 3.838338 6.460431 4.048683 13 C 6.931719 4.923835 4.703016 7.522055 4.557874 14 C 6.714914 4.510202 4.673798 7.398116 3.882149 15 C 6.218289 3.941578 4.450577 6.776904 3.107887 16 H 5.513003 3.524974 4.212919 5.751516 2.798158 17 H 4.957609 3.441333 3.285509 5.086639 3.408655 18 H 6.258760 4.747311 4.086277 6.635994 4.794461 19 H 7.180626 5.325173 4.906286 7.850286 5.097686 20 H 6.225272 4.107825 4.238254 7.029269 3.570292 21 H 6.697684 4.428446 5.164027 7.269564 3.446960 22 H 7.753475 5.528456 5.752495 8.457954 4.823161 23 H 7.924421 5.897580 5.718206 8.448333 5.465752 6 7 8 9 10 6 H 0.000000 7 H 3.905843 0.000000 8 O 2.072299 2.083980 0.000000 9 O 3.322178 2.084192 2.334463 0.000000 10 C 3.826027 6.393426 5.176543 4.580554 0.000000 11 C 3.060665 6.241535 4.637185 4.718325 1.464444 12 C 3.144050 6.824842 5.069189 5.559582 2.438075 13 C 4.017856 7.604310 6.025075 6.323180 2.879947 14 C 4.271315 7.300588 6.069397 5.850020 2.487253 15 C 4.337645 6.904306 5.832721 5.157161 1.342246 16 H 4.391923 6.399838 5.379453 4.436706 1.087730 17 H 3.060969 5.954259 4.290927 4.496451 2.184617 18 H 3.223349 7.057538 5.131123 6.037688 3.445373 19 H 4.085482 7.749935 6.143696 6.721503 3.861299 20 H 3.875647 6.674241 5.585902 5.413895 3.049970 21 H 5.198820 7.315432 6.506840 5.484662 2.133459 22 H 5.350497 8.295405 7.144053 6.829580 3.329948 23 H 5.033240 8.645149 7.029519 7.281374 3.368691 11 12 13 14 15 11 C 0.000000 12 C 1.341849 0.000000 13 C 2.486758 1.501761 0.000000 14 C 2.881132 2.541485 1.540435 0.000000 15 C 2.439183 2.839567 2.541502 1.502560 0.000000 16 H 2.183838 3.381737 3.952150 3.493577 2.133528 17 H 1.087843 2.133325 3.492942 3.955333 3.384129 18 H 2.131768 1.087207 2.203340 3.494400 3.924879 19 H 3.332980 2.156166 1.106805 2.174535 3.450277 20 H 3.374887 3.028569 2.180373 1.112580 2.132137 21 H 3.447057 3.924211 3.492202 2.203263 1.087185 22 H 3.860503 3.450155 2.176074 1.107722 2.153155 23 H 3.042897 2.125932 1.112511 2.181980 3.026647 16 17 18 19 20 16 H 0.000000 17 H 2.457372 0.000000 18 H 4.300178 2.507786 0.000000 19 H 4.945543 4.245268 2.440823 0.000000 20 H 4.007292 4.363032 3.862931 2.368650 0.000000 21 H 2.510173 4.303907 5.010014 4.339853 2.671073 22 H 4.239807 4.945149 4.341477 2.639306 1.771314 23 H 4.350899 3.995705 2.661363 1.769996 3.058229 21 22 23 21 H 0.000000 22 H 2.432997 0.000000 23 H 3.856560 2.372205 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.775796 -0.003252 -0.033270 2 6 0 1.581729 0.627209 -0.205886 3 6 0 1.618201 -0.711775 -0.324199 4 1 0 4.252116 -0.077669 0.952538 5 1 0 0.829728 1.389089 -0.209422 6 1 0 0.904092 -1.493700 -0.472383 7 1 0 4.448401 0.092120 -0.895059 8 8 0 2.938308 -1.180965 -0.230344 9 8 0 2.874066 1.143402 -0.023206 10 6 0 -1.588540 1.007428 1.000580 11 6 0 -1.392186 -0.423101 1.244764 12 6 0 -2.070624 -1.336380 0.533284 13 6 0 -3.075487 -0.941744 -0.510650 14 6 0 -2.840046 0.469884 -1.080575 15 6 0 -2.274874 1.430258 -0.072632 16 1 0 -1.164258 1.693946 1.729850 17 1 0 -0.682062 -0.697915 2.021684 18 1 0 -1.957259 -2.404868 0.699120 19 1 0 -3.084204 -1.675348 -1.339363 20 1 0 -2.135860 0.410440 -1.939890 21 1 0 -2.437789 2.484234 -0.283736 22 1 0 -3.789313 0.863304 -1.494291 23 1 0 -4.086395 -0.994289 -0.049146 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2632067 0.4822874 0.4478041 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.5912307117 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007543 -0.002477 -0.000798 Ang= -0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.589895283557E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9984 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 0.000070041 0.000089122 0.000074986 2 6 -0.000045919 0.000813411 0.000461510 3 6 -0.000624104 0.000013063 -0.000348582 4 1 -0.000000217 -0.000009154 -0.000030061 5 1 -0.000259248 -0.000573790 -0.000205105 6 1 0.000266332 -0.000054015 0.000266182 7 1 -0.000052115 -0.000007940 0.000007637 8 8 -0.000000726 0.000310812 0.000114708 9 8 0.000501632 -0.000609951 -0.000320969 10 6 0.000062781 0.000405474 0.000210933 11 6 0.000273464 0.000027483 0.000294017 12 6 -0.000409460 -0.000437406 -0.000416274 13 6 0.000066715 0.000068362 0.000143510 14 6 0.000325138 0.000181023 0.000131920 15 6 -0.000251446 -0.000163117 -0.000691344 16 1 0.000006963 0.000066170 0.000048684 17 1 0.000036028 -0.000037517 0.000047489 18 1 -0.000030320 0.000004149 -0.000120651 19 1 0.000083676 -0.000296273 -0.000139515 20 1 -0.000150054 0.000247956 0.000471430 21 1 0.000069631 -0.000049160 0.000037480 22 1 0.000050775 -0.000056917 -0.000042852 23 1 0.000010432 0.000068213 0.000004867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813411 RMS 0.000268091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000533494 RMS 0.000113885 Search for a saddle point. Step number 101 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 78 79 96 97 98 99 100 101 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00012 0.00001 0.00009 0.00166 0.00322 Eigenvalues --- 0.00555 0.00631 0.00859 0.00888 0.01055 Eigenvalues --- 0.01442 0.01481 0.01591 0.01661 0.01850 Eigenvalues --- 0.02152 0.02265 0.02434 0.02635 0.02944 Eigenvalues --- 0.03102 0.03334 0.03657 0.04016 0.04617 Eigenvalues --- 0.04836 0.05554 0.05652 0.05675 0.05823 Eigenvalues --- 0.06457 0.07265 0.08516 0.08680 0.08898 Eigenvalues --- 0.09969 0.10203 0.11317 0.13840 0.18427 Eigenvalues --- 0.20536 0.21550 0.22737 0.23024 0.23557 Eigenvalues --- 0.23940 0.25094 0.25398 0.26220 0.26483 Eigenvalues --- 0.26627 0.27600 0.28495 0.29264 0.30137 Eigenvalues --- 0.31665 0.32351 0.32804 0.39264 0.42119 Eigenvalues --- 0.57961 0.59124 0.67531 Eigenvectors required to have negative eigenvalues: R12 R14 R11 A15 D17 1 0.53100 -0.28166 0.21853 -0.20670 0.19069 D37 A18 D19 D20 A11 1 0.18790 0.17717 0.16977 0.16763 0.15462 RFO step: Lambda0=3.453532847D-05 Lambda=-1.57622023D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.03252020 RMS(Int)= 0.00223872 Iteration 2 RMS(Cart)= 0.00218207 RMS(Int)= 0.00023109 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00023107 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07374 -0.00002 0.00000 0.00003 0.00003 2.07377 R2 2.07369 -0.00004 0.00000 -0.00006 -0.00006 2.07363 R3 2.75617 -0.00016 0.00000 -0.00037 -0.00030 2.75587 R4 2.75669 -0.00027 0.00000 -0.00013 -0.00005 2.75664 R5 2.54111 0.00008 0.00000 0.00065 0.00065 2.54175 R6 2.02296 -0.00021 0.00000 0.00067 0.00092 2.02388 R7 2.65233 0.00033 0.00000 -0.00006 -0.00008 2.65225 R8 7.44850 0.00001 0.00000 -0.07922 -0.07934 7.36916 R9 2.02061 -0.00022 0.00000 0.00016 0.00014 2.02075 R10 2.65345 0.00000 0.00000 0.00022 0.00018 2.65364 R11 5.87305 0.00005 0.00000 -0.11760 -0.11701 5.75604 R12 6.74687 -0.00017 0.00000 -0.23206 -0.23220 6.51468 R13 5.94139 -0.00001 0.00000 -0.04690 -0.04721 5.89418 R14 7.72044 -0.00010 0.00000 -0.07409 -0.07401 7.64643 R15 2.76740 0.00024 0.00000 0.00048 0.00037 2.76777 R16 2.53648 0.00006 0.00000 0.00009 -0.00003 2.53645 R17 2.05551 0.00007 0.00000 -0.00002 -0.00002 2.05549 R18 2.53573 0.00053 0.00000 0.00016 0.00020 2.53593 R19 2.05573 0.00007 0.00000 -0.00007 -0.00007 2.05565 R20 2.83792 -0.00006 0.00000 -0.00009 -0.00003 2.83788 R21 2.05452 0.00001 0.00000 -0.00016 -0.00016 2.05436 R22 2.91100 0.00027 0.00000 -0.00070 -0.00074 2.91026 R23 2.09156 0.00023 0.00000 -0.00066 -0.00043 2.09113 R24 2.10234 -0.00002 0.00000 0.00006 0.00006 2.10240 R25 2.83943 -0.00031 0.00000 -0.00016 -0.00023 2.83920 R26 2.10247 -0.00043 0.00000 0.00035 -0.00011 2.10236 R27 2.09329 -0.00006 0.00000 -0.00025 -0.00025 2.09304 R28 2.05448 -0.00005 0.00000 -0.00009 -0.00009 2.05439 A1 2.03235 0.00001 0.00000 0.00003 0.00003 2.03238 A2 1.89216 0.00004 0.00000 0.00014 0.00012 1.89229 A3 1.89169 0.00006 0.00000 0.00001 -0.00003 1.89166 A4 1.89233 0.00001 0.00000 -0.00006 -0.00007 1.89226 A5 1.89229 0.00003 0.00000 -0.00002 0.00000 1.89228 A6 1.85532 -0.00017 0.00000 -0.00012 -0.00006 1.85526 A7 2.38538 -0.00025 0.00000 -0.00036 -0.00058 2.38480 A8 1.93124 -0.00022 0.00000 -0.00052 -0.00052 1.93073 A9 1.80533 -0.00018 0.00000 0.02408 0.02397 1.82929 A10 1.96654 0.00046 0.00000 0.00084 0.00106 1.96760 A11 2.53497 0.00041 0.00000 -0.01942 -0.01968 2.51530 A12 2.37785 0.00024 0.00000 0.00102 0.00052 2.37837 A13 1.93087 -0.00012 0.00000 0.00000 0.00009 1.93096 A14 1.97446 -0.00012 0.00000 -0.00102 -0.00062 1.97384 A15 1.97144 0.00014 0.00000 0.00682 0.00591 1.97735 A16 0.63548 -0.00011 0.00000 0.02221 0.02250 0.65797 A17 2.15432 0.00000 0.00000 -0.00865 -0.00861 2.14571 A18 2.36583 -0.00002 0.00000 -0.03293 -0.03341 2.33242 A19 0.54807 0.00001 0.00000 0.00709 0.00720 0.55527 A20 1.85361 0.00028 0.00000 0.00014 0.00005 1.85366 A21 1.85373 0.00023 0.00000 0.00049 0.00044 1.85417 A22 2.10552 -0.00005 0.00000 -0.00021 -0.00039 2.10513 A23 2.04029 0.00007 0.00000 -0.00003 0.00006 2.04035 A24 2.13732 -0.00002 0.00000 0.00024 0.00033 2.13765 A25 2.10441 -0.00005 0.00000 -0.00017 -0.00014 2.10427 A26 2.04135 0.00003 0.00000 -0.00003 -0.00004 2.04131 A27 2.13742 0.00002 0.00000 0.00020 0.00019 2.13760 A28 1.29251 -0.00005 0.00000 0.02218 0.02196 1.31446 A29 2.00853 -0.00003 0.00000 -0.00582 -0.00586 2.00266 A30 1.47159 0.00007 0.00000 -0.01755 -0.01744 1.45416 A31 2.12708 -0.00007 0.00000 -0.00156 -0.00146 2.12563 A32 2.13566 0.00006 0.00000 0.00040 0.00040 2.13606 A33 2.01979 0.00001 0.00000 0.00117 0.00107 2.02086 A34 1.97765 -0.00001 0.00000 -0.00130 -0.00146 1.97619 A35 1.93005 -0.00009 0.00000 0.00105 0.00123 1.93128 A36 1.88308 0.00002 0.00000 -0.00005 -0.00007 1.88302 A37 1.90877 0.00011 0.00000 -0.00019 -0.00034 1.90842 A38 1.91308 -0.00003 0.00000 0.00024 0.00035 1.91343 A39 1.84641 0.00000 0.00000 0.00037 0.00043 1.84684 A40 1.97688 0.00011 0.00000 -0.00166 -0.00166 1.97522 A41 1.91084 0.00002 0.00000 -0.00064 -0.00065 1.91020 A42 1.90993 -0.00003 0.00000 0.00115 0.00118 1.91111 A43 1.89040 -0.00009 0.00000 0.00017 0.00007 1.89047 A44 1.92396 0.00000 0.00000 0.00074 0.00085 1.92481 A45 1.84721 -0.00002 0.00000 0.00034 0.00031 1.84752 A46 1.00338 0.00000 0.00000 0.02581 0.02606 1.02943 A47 1.78762 0.00003 0.00000 -0.03344 -0.03367 1.75395 A48 1.91513 -0.00003 0.00000 0.00894 0.00889 1.92402 A49 1.07040 -0.00005 0.00000 0.02184 0.02204 1.09244 A50 1.91532 0.00002 0.00000 -0.03655 -0.03674 1.87858 A51 1.72540 0.00002 0.00000 0.01326 0.01333 1.73873 A52 2.12627 0.00010 0.00000 -0.00140 -0.00119 2.12509 A53 2.13800 -0.00012 0.00000 0.00102 0.00073 2.13873 A54 2.01863 0.00002 0.00000 0.00036 0.00044 2.01907 A55 1.37347 -0.00002 0.00000 0.00743 0.00721 1.38068 A56 1.70796 0.00012 0.00000 0.01803 0.01802 1.72598 D1 2.02853 0.00001 0.00000 -0.00202 -0.00199 2.02654 D2 -2.03333 0.00005 0.00000 -0.00193 -0.00191 -2.03524 D3 -0.00201 0.00000 0.00000 -0.00204 -0.00198 -0.00399 D4 -2.02963 0.00003 0.00000 0.00135 0.00135 -2.02829 D5 2.03257 -0.00004 0.00000 0.00131 0.00133 2.03390 D6 0.00123 0.00002 0.00000 0.00145 0.00144 0.00267 D7 0.01050 0.00004 0.00000 0.00879 0.00818 0.01868 D8 -3.13508 0.00003 0.00000 0.00549 0.00493 -3.13015 D9 -3.13900 0.00006 0.00000 0.00225 0.00229 -3.13671 D10 -0.00140 0.00004 0.00000 -0.00105 -0.00096 -0.00236 D11 0.12292 -0.00005 0.00000 -0.01693 -0.01730 0.10563 D12 -3.02265 -0.00007 0.00000 -0.02022 -0.02055 -3.04320 D13 -0.42057 -0.00005 0.00000 -0.05955 -0.06023 -0.48080 D14 2.72905 -0.00006 0.00000 -0.05291 -0.05425 2.67480 D15 0.00006 -0.00004 0.00000 -0.00030 -0.00035 -0.00029 D16 3.13576 -0.00003 0.00000 -0.00517 -0.00474 3.13103 D17 2.93538 0.00002 0.00000 0.03995 0.03926 2.97464 D18 1.40879 0.00015 0.00000 -0.01594 -0.01635 1.39244 D19 -0.68554 0.00005 0.00000 -0.03169 -0.03176 -0.71730 D20 -2.83876 0.00002 0.00000 -0.01738 -0.01750 -2.85626 D21 -1.53447 0.00011 0.00000 -0.05340 -0.05339 -1.58786 D22 2.65439 0.00001 0.00000 -0.06916 -0.06881 2.58558 D23 0.50117 -0.00002 0.00000 -0.05484 -0.05455 0.44663 D24 -0.51766 0.00004 0.00000 0.04945 0.04966 -0.46800 D25 0.14639 0.00006 0.00000 0.06031 0.05973 0.20612 D26 2.62799 0.00005 0.00000 0.05281 0.05297 2.68096 D27 -2.99114 0.00007 0.00000 0.06366 0.06304 -2.92810 D28 0.00213 -0.00002 0.00000 0.00194 0.00185 0.00398 D29 3.14072 -0.00004 0.00000 -0.00054 -0.00059 3.14013 D30 2.28164 0.00015 0.00000 0.01049 0.01037 2.29201 D31 0.25263 0.00005 0.00000 -0.00657 -0.00637 0.24626 D32 -1.86680 0.00000 0.00000 0.00087 0.00107 -1.86573 D33 2.05767 0.00000 0.00000 0.03438 0.03476 2.09242 D34 -0.32651 -0.00009 0.00000 0.00341 0.00335 -0.32316 D35 -0.33617 -0.00006 0.00000 -0.05454 -0.05476 -0.39093 D36 1.72689 -0.00015 0.00000 -0.04746 -0.04767 1.67922 D37 -2.53543 -0.00011 0.00000 -0.05512 -0.05516 -2.59059 D38 -2.50169 0.00000 0.00000 -0.00156 -0.00153 -2.50322 D39 -0.43864 -0.00010 0.00000 0.00552 0.00556 -0.43308 D40 1.58223 -0.00005 0.00000 -0.00213 -0.00193 1.58030 D41 -0.84888 0.00000 0.00000 -0.05569 -0.05513 -0.90401 D42 0.56127 0.00006 0.00000 -0.00645 -0.00652 0.55475 D43 -0.19127 0.00002 0.00000 -0.00399 -0.00393 -0.19520 D44 2.95342 -0.00002 0.00000 -0.00380 -0.00384 2.94959 D45 2.93918 0.00003 0.00000 -0.00390 -0.00385 2.93533 D46 -0.19931 0.00000 0.00000 -0.00371 -0.00376 -0.20307 D47 -1.50089 0.00003 0.00000 0.02607 0.02606 -1.47483 D48 -1.71028 0.00006 0.00000 0.03244 0.03242 -1.67785 D49 -0.02556 0.00001 0.00000 -0.00107 -0.00105 -0.02661 D50 -3.14036 0.00000 0.00000 -0.00053 -0.00057 -3.14093 D51 1.65248 0.00002 0.00000 0.02597 0.02598 1.67845 D52 1.44309 0.00005 0.00000 0.03234 0.03234 1.47543 D53 3.12781 0.00000 0.00000 -0.00116 -0.00113 3.12668 D54 0.01300 -0.00002 0.00000 -0.00063 -0.00065 0.01235 D55 1.89299 -0.00008 0.00000 0.00578 0.00561 1.89859 D56 -0.02629 -0.00002 0.00000 0.00015 0.00011 -0.02618 D57 -3.12725 -0.00006 0.00000 -0.00023 -0.00039 -3.12764 D58 -1.25188 -0.00004 0.00000 0.00558 0.00551 -1.24637 D59 3.11203 0.00001 0.00000 -0.00005 0.00001 3.11204 D60 0.01107 -0.00002 0.00000 -0.00043 -0.00049 0.01058 D61 -1.08979 0.00005 0.00000 -0.01577 -0.01557 -1.10536 D62 1.06037 0.00012 0.00000 -0.01617 -0.01615 1.04422 D63 3.07203 0.00008 0.00000 -0.01520 -0.01502 3.05701 D64 0.41480 -0.00006 0.00000 0.00791 0.00783 0.42263 D65 2.56496 0.00001 0.00000 0.00751 0.00725 2.57221 D66 -1.70657 -0.00003 0.00000 0.00848 0.00838 -1.69819 D67 -2.76489 -0.00002 0.00000 0.00825 0.00829 -2.75660 D68 -0.61473 0.00005 0.00000 0.00785 0.00771 -0.60702 D69 1.39693 0.00001 0.00000 0.00882 0.00884 1.40577 D70 -0.57860 0.00002 0.00000 -0.01211 -0.01193 -0.59053 D71 1.53309 0.00000 0.00000 -0.01347 -0.01342 1.51968 D72 -2.73285 -0.00003 0.00000 -0.01276 -0.01274 -2.74559 D73 -2.74044 0.00007 0.00000 -0.01241 -0.01223 -2.75267 D74 -0.62875 0.00004 0.00000 -0.01376 -0.01372 -0.64246 D75 1.38850 0.00001 0.00000 -0.01306 -0.01304 1.37546 D76 1.52585 0.00002 0.00000 -0.01288 -0.01274 1.51310 D77 -2.64564 -0.00001 0.00000 -0.01423 -0.01423 -2.65987 D78 -0.62840 -0.00004 0.00000 -0.01353 -0.01356 -0.64195 D79 -0.66900 -0.00007 0.00000 0.00483 0.00492 -0.66408 D80 1.52059 -0.00007 0.00000 0.00377 0.00367 1.52426 D81 -2.70351 -0.00005 0.00000 0.00416 0.00414 -2.69937 D82 1.44830 -0.00002 0.00000 0.01990 0.01970 1.46800 D83 1.59787 -0.00007 0.00000 0.01552 0.01528 1.61315 D84 0.41385 -0.00003 0.00000 0.00899 0.00890 0.42275 D85 -2.75280 -0.00002 0.00000 0.00850 0.00845 -2.74435 D86 -0.67490 -0.00005 0.00000 0.02168 0.02156 -0.65334 D87 -0.52532 -0.00010 0.00000 0.01729 0.01713 -0.50819 D88 -1.70934 -0.00007 0.00000 0.01076 0.01076 -1.69858 D89 1.40719 -0.00006 0.00000 0.01027 0.01031 1.41750 D90 -2.68838 0.00002 0.00000 0.02077 0.02069 -2.66769 D91 -2.53880 -0.00003 0.00000 0.01638 0.01626 -2.52254 D92 2.56037 0.00001 0.00000 0.00985 0.00989 2.57025 D93 -0.60629 0.00002 0.00000 0.00936 0.00944 -0.59685 D94 -1.73560 0.00001 0.00000 0.00242 0.00234 -1.73326 D95 0.42771 0.00010 0.00000 0.00006 -0.00008 0.42763 D96 2.49071 0.00005 0.00000 0.00120 0.00111 2.49182 Item Value Threshold Converged? Maximum Force 0.000533 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.154386 0.001800 NO RMS Displacement 0.034238 0.001200 NO Predicted change in Energy=-4.623492D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.882196 -0.066165 -0.333791 2 6 0 1.699942 0.593388 -0.120619 3 6 0 1.688470 -0.654691 -0.621911 4 1 0 4.437257 -0.424083 0.542608 5 1 0 0.971295 1.323912 0.166495 6 1 0 0.942989 -1.358519 -0.925815 7 1 0 4.482507 0.272640 -1.187572 8 8 0 2.998103 -1.133805 -0.786884 9 8 0 3.017376 1.031040 0.085953 10 6 0 -1.348988 0.682051 1.399317 11 6 0 -1.204395 -0.758903 1.180416 12 6 0 -1.944551 -1.385943 0.253140 13 6 0 -2.966509 -0.655588 -0.569912 14 6 0 -2.682306 0.853049 -0.692281 15 6 0 -2.049693 1.437238 0.538916 16 1 0 -0.874787 1.095085 2.286827 17 1 0 -0.480295 -1.281827 1.801340 18 1 0 -1.870547 -2.455780 0.074799 19 1 0 -3.041317 -1.097737 -1.581556 20 1 0 -2.001966 1.033086 -1.553923 21 1 0 -2.176473 2.508904 0.670548 22 1 0 -3.622072 1.388048 -0.931815 23 1 0 -3.961219 -0.811372 -0.096590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289691 0.000000 3 C 2.289499 1.345038 0.000000 4 H 1.097394 2.994664 2.994179 0.000000 5 H 3.264344 1.070993 2.247397 3.899979 0.000000 6 H 3.264905 2.243047 1.069333 3.903760 2.896442 7 H 1.097317 2.997322 2.997759 1.865742 3.907336 8 O 1.458344 2.261045 1.404245 2.083847 3.325244 9 O 1.458752 1.403511 2.260255 2.083742 2.068504 10 C 5.561364 3.407938 3.885665 5.952992 2.704727 11 C 5.352207 3.457826 3.409972 5.687455 3.178016 12 C 6.003106 4.164105 3.807792 6.460374 3.981580 13 C 6.878076 4.851553 4.655270 7.490464 4.468447 14 C 6.638235 4.426999 4.624059 7.337861 3.782593 15 C 6.181354 3.899594 4.438192 6.748707 3.045966 16 H 5.553830 3.560439 4.253558 5.793788 2.820672 17 H 5.006790 3.458871 3.311946 5.148053 3.401427 18 H 6.242696 4.699362 4.049189 6.643420 4.729751 19 H 7.110281 5.241543 4.846452 7.803522 5.002112 20 H 6.109045 3.993972 4.163719 6.926931 3.447419 21 H 6.659366 4.395650 5.159125 7.236036 3.400989 22 H 7.667229 5.441815 5.698305 8.391098 4.723285 23 H 7.882307 5.832896 5.676222 8.431664 5.381296 6 7 8 9 10 6 H 0.000000 7 H 3.906070 0.000000 8 O 2.072026 2.083769 0.000000 9 O 3.322160 2.084142 2.334260 0.000000 10 C 3.850107 6.392648 5.193650 4.572948 0.000000 11 C 3.067084 6.245983 4.655299 4.714350 1.464641 12 C 3.119066 6.792173 5.057178 5.521818 2.438240 13 C 3.988101 7.531995 5.987684 6.251540 2.878110 14 C 4.253039 7.205327 6.018604 5.755320 2.486315 15 C 4.349464 6.856142 5.817925 5.103466 1.342231 16 H 4.432330 6.438048 5.423553 4.471787 1.087721 17 H 3.077173 5.998280 4.338210 4.530520 2.184735 18 H 3.181383 7.028453 5.117994 6.004151 3.445628 19 H 4.046319 7.657747 6.091584 6.634760 3.862283 20 H 3.845394 6.539180 5.503131 5.280435 3.044870 21 H 5.218848 7.266052 6.493818 5.431566 2.133829 22 H 5.327611 8.184970 7.085722 6.726483 3.331594 23 H 5.003823 8.582647 7.000902 7.220014 3.360328 11 12 13 14 15 11 C 0.000000 12 C 1.341957 0.000000 13 C 2.485833 1.501743 0.000000 14 C 2.879167 2.539919 1.540043 0.000000 15 C 2.439075 2.839555 2.539680 1.502438 0.000000 16 H 2.184046 3.381682 3.949825 3.492963 2.133698 17 H 1.087804 2.133496 3.492316 3.952809 3.383791 18 H 2.132026 1.087122 2.203968 3.492236 3.924676 19 H 3.334303 2.156866 1.106578 2.173768 3.450481 20 H 3.365108 3.020013 2.179505 1.112521 2.132039 21 H 3.447240 3.924009 3.489543 2.203412 1.087138 22 H 3.862133 3.451553 2.176507 1.107591 2.153565 23 H 3.038680 2.125887 1.112542 2.181917 3.018948 16 17 18 19 20 16 H 0.000000 17 H 2.457851 0.000000 18 H 4.300377 2.508368 0.000000 19 H 4.946383 4.246965 2.441003 0.000000 20 H 4.003215 4.351103 3.852557 2.370954 0.000000 21 H 2.511101 4.304109 5.009650 4.339100 2.675212 22 H 4.241822 4.946628 4.342364 2.634116 1.771372 23 H 4.340658 3.992531 2.665401 1.770127 3.060150 21 22 23 21 H 0.000000 22 H 2.431798 0.000000 23 H 3.846823 2.376987 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.758313 0.020757 -0.049129 2 6 0 1.549895 0.608425 -0.191333 3 6 0 1.609381 -0.731721 -0.289291 4 1 0 4.252700 -0.029572 0.929299 5 1 0 0.782664 1.355670 -0.188643 6 1 0 0.908033 -1.529301 -0.413592 7 1 0 4.414169 0.115108 -0.923803 8 8 0 2.939727 -1.174883 -0.213846 9 8 0 2.835665 1.150628 -0.040813 10 6 0 -1.609045 1.004347 1.024556 11 6 0 -1.410978 -0.426964 1.263919 12 6 0 -2.060621 -1.338881 0.524175 13 6 0 -3.034039 -0.940183 -0.547613 14 6 0 -2.780002 0.473382 -1.103518 15 6 0 -2.260024 1.430855 -0.069018 16 1 0 -1.215891 1.687719 1.773935 17 1 0 -0.724061 -0.703265 2.060862 18 1 0 -1.945576 -2.407920 0.684650 19 1 0 -3.018757 -1.669510 -1.379697 20 1 0 -2.039700 0.417999 -1.932126 21 1 0 -2.424091 2.485039 -0.277933 22 1 0 -3.711765 0.865692 -1.555921 23 1 0 -4.058150 -0.993719 -0.116242 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2390572 0.4884194 0.4539135 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 343.0961884016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000353 0.002129 -0.001123 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590341073006E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9984 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 0.000046988 0.000117975 0.000049502 2 6 -0.000056255 0.000279450 0.000517019 3 6 -0.000652868 0.000346660 -0.000372681 4 1 0.000004438 -0.000004906 -0.000031635 5 1 -0.000062276 -0.000621180 -0.000360923 6 1 0.000291264 0.000041309 0.000330346 7 1 -0.000041078 0.000004107 0.000004391 8 8 -0.000071980 0.000293486 0.000130389 9 8 0.000444431 -0.000473446 -0.000278295 10 6 0.000067963 0.000310189 0.000305084 11 6 0.000243063 -0.000004334 0.000326350 12 6 -0.000262751 -0.000370500 -0.000353706 13 6 -0.000073067 -0.000067419 0.000117803 14 6 0.000316711 0.000286073 0.000094845 15 6 -0.000181091 -0.000030308 -0.000663518 16 1 -0.000001667 0.000066520 0.000046732 17 1 0.000030827 -0.000038850 0.000047104 18 1 -0.000069825 0.000009412 -0.000106487 19 1 0.000077064 -0.000408459 -0.000193719 20 1 -0.000144931 0.000335833 0.000382561 21 1 0.000096594 -0.000046075 0.000070075 22 1 0.000011470 -0.000088939 -0.000038463 23 1 -0.000013022 0.000063401 -0.000022776 ------------------------------------------------------------------- Cartesian Forces: Max 0.000663518 RMS 0.000249833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515792 RMS 0.000115422 Search for a saddle point. Step number 102 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 77 78 79 81 88 92 93 94 95 96 97 99 100 101 102 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00001 0.00004 0.00013 0.00121 0.00306 Eigenvalues --- 0.00554 0.00614 0.00833 0.00887 0.01054 Eigenvalues --- 0.01442 0.01476 0.01592 0.01655 0.01862 Eigenvalues --- 0.02151 0.02263 0.02420 0.02638 0.02921 Eigenvalues --- 0.03074 0.03322 0.03666 0.04026 0.04629 Eigenvalues --- 0.04837 0.05567 0.05652 0.05675 0.05828 Eigenvalues --- 0.06503 0.07265 0.08516 0.08685 0.08899 Eigenvalues --- 0.09974 0.10203 0.11310 0.13688 0.18253 Eigenvalues --- 0.20571 0.21526 0.22740 0.22999 0.23581 Eigenvalues --- 0.23938 0.25093 0.25392 0.26222 0.26483 Eigenvalues --- 0.26631 0.27606 0.28480 0.29285 0.30139 Eigenvalues --- 0.31729 0.32343 0.32790 0.39252 0.42116 Eigenvalues --- 0.58026 0.59108 0.67570 Eigenvectors required to have negative eigenvalues: R12 R14 R11 R8 D27 1 0.43959 0.40219 0.25386 0.22762 -0.21044 D25 D22 D17 R13 D13 1 -0.20775 0.19928 -0.19626 0.17925 0.16931 RFO step: Lambda0=1.556966821D-04 Lambda=-5.17959895D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.330 Iteration 1 RMS(Cart)= 0.03203599 RMS(Int)= 0.00099874 Iteration 2 RMS(Cart)= 0.00085244 RMS(Int)= 0.00012096 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00012096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07377 -0.00002 0.00000 -0.00004 -0.00004 2.07373 R2 2.07363 -0.00002 0.00000 0.00006 0.00006 2.07369 R3 2.75587 -0.00014 0.00000 -0.00028 -0.00024 2.75563 R4 2.75664 -0.00031 0.00000 -0.00042 -0.00038 2.75626 R5 2.54175 -0.00028 0.00000 0.00010 0.00005 2.54180 R6 2.02388 -0.00033 0.00000 -0.00106 -0.00107 2.02282 R7 2.65225 0.00029 0.00000 0.00019 0.00018 2.65244 R8 7.36916 -0.00002 0.00000 0.08969 0.08972 7.45889 R9 2.02075 -0.00027 0.00000 -0.00046 -0.00049 2.02025 R10 2.65364 -0.00004 0.00000 0.00003 0.00001 2.65364 R11 5.75604 0.00010 0.00000 0.11167 0.11188 5.86792 R12 6.51468 -0.00016 0.00000 0.21489 0.21481 6.72949 R13 5.89418 -0.00002 0.00000 0.05621 0.05620 5.95039 R14 7.64643 -0.00007 0.00000 0.11504 0.11497 7.76141 R15 2.76777 0.00021 0.00000 0.00022 0.00017 2.76794 R16 2.53645 0.00014 0.00000 0.00013 0.00007 2.53652 R17 2.05549 0.00006 0.00000 0.00006 0.00006 2.05555 R18 2.53593 0.00052 0.00000 0.00030 0.00032 2.53625 R19 2.05565 0.00007 0.00000 0.00011 0.00011 2.05576 R20 2.83788 0.00003 0.00000 -0.00021 -0.00012 2.83776 R21 2.05436 0.00000 0.00000 0.00011 0.00011 2.05447 R22 2.91026 0.00047 0.00000 0.00015 0.00020 2.91046 R23 2.09113 0.00029 0.00000 0.00030 0.00039 2.09152 R24 2.10240 -0.00001 0.00000 0.00000 0.00000 2.10240 R25 2.83920 -0.00015 0.00000 -0.00058 -0.00064 2.83856 R26 2.10236 -0.00033 0.00000 -0.00026 -0.00047 2.10189 R27 2.09304 -0.00004 0.00000 0.00024 0.00024 2.09328 R28 2.05439 -0.00005 0.00000 0.00013 0.00013 2.05452 A1 2.03238 0.00000 0.00000 0.00001 0.00001 2.03239 A2 1.89229 0.00005 0.00000 0.00007 0.00007 1.89235 A3 1.89166 0.00007 0.00000 0.00025 0.00022 1.89188 A4 1.89226 0.00004 0.00000 0.00003 0.00002 1.89228 A5 1.89228 0.00003 0.00000 -0.00008 -0.00007 1.89222 A6 1.85526 -0.00021 0.00000 -0.00031 -0.00029 1.85497 A7 2.38480 -0.00025 0.00000 -0.00147 -0.00170 2.38310 A8 1.93073 -0.00009 0.00000 -0.00029 -0.00028 1.93045 A9 1.82929 -0.00017 0.00000 -0.01594 -0.01594 1.81336 A10 1.96760 0.00035 0.00000 0.00179 0.00201 1.96960 A11 2.51530 0.00027 0.00000 0.01345 0.01319 2.52849 A12 2.37837 0.00028 0.00000 0.00161 0.00135 2.37972 A13 1.93096 -0.00012 0.00000 -0.00021 -0.00016 1.93080 A14 1.97384 -0.00016 0.00000 -0.00139 -0.00118 1.97266 A15 1.97735 0.00017 0.00000 0.00931 0.00876 1.98610 A16 0.65797 -0.00008 0.00000 -0.02168 -0.02136 0.63661 A17 2.14571 0.00002 0.00000 0.00519 0.00527 2.15098 A18 2.33242 0.00002 0.00000 0.01788 0.01755 2.34997 A19 0.55527 0.00003 0.00000 -0.01171 -0.01159 0.54368 A20 1.85366 0.00027 0.00000 0.00040 0.00035 1.85401 A21 1.85417 0.00016 0.00000 0.00041 0.00038 1.85455 A22 2.10513 -0.00006 0.00000 0.00017 0.00002 2.10515 A23 2.04035 0.00008 0.00000 0.00008 0.00016 2.04051 A24 2.13765 -0.00002 0.00000 -0.00025 -0.00018 2.13747 A25 2.10427 -0.00002 0.00000 0.00031 0.00023 2.10450 A26 2.04131 0.00001 0.00000 -0.00007 -0.00003 2.04128 A27 2.13760 0.00000 0.00000 -0.00024 -0.00021 2.13740 A28 1.31446 -0.00006 0.00000 -0.02565 -0.02565 1.28881 A29 2.00266 -0.00005 0.00000 0.01941 0.01936 2.02202 A30 1.45416 0.00011 0.00000 0.00797 0.00799 1.46214 A31 2.12563 -0.00001 0.00000 0.00096 0.00112 2.12674 A32 2.13606 0.00003 0.00000 -0.00028 -0.00031 2.13575 A33 2.02086 -0.00003 0.00000 -0.00066 -0.00078 2.02008 A34 1.97619 -0.00008 0.00000 0.00188 0.00175 1.97794 A35 1.93128 -0.00009 0.00000 -0.00158 -0.00148 1.92980 A36 1.88302 0.00003 0.00000 -0.00011 -0.00008 1.88293 A37 1.90842 0.00016 0.00000 0.00066 0.00064 1.90907 A38 1.91343 0.00000 0.00000 -0.00074 -0.00069 1.91274 A39 1.84684 -0.00002 0.00000 -0.00027 -0.00029 1.84655 A40 1.97522 0.00009 0.00000 0.00197 0.00184 1.97705 A41 1.91020 0.00004 0.00000 0.00145 0.00157 1.91176 A42 1.91111 -0.00004 0.00000 -0.00119 -0.00117 1.90994 A43 1.89047 -0.00010 0.00000 -0.00103 -0.00112 1.88936 A44 1.92481 0.00003 0.00000 -0.00071 -0.00057 1.92424 A45 1.84752 -0.00003 0.00000 -0.00063 -0.00069 1.84683 A46 1.02943 0.00003 0.00000 -0.02889 -0.02874 1.00069 A47 1.75395 0.00001 0.00000 0.03252 0.03236 1.78631 A48 1.92402 -0.00004 0.00000 -0.00528 -0.00533 1.91869 A49 1.09244 -0.00002 0.00000 -0.02479 -0.02469 1.06775 A50 1.87858 -0.00002 0.00000 0.03241 0.03227 1.91085 A51 1.73873 0.00002 0.00000 -0.00707 -0.00701 1.73171 A52 2.12509 0.00010 0.00000 0.00116 0.00143 2.12652 A53 2.13873 -0.00013 0.00000 -0.00051 -0.00075 2.13798 A54 2.01907 0.00004 0.00000 -0.00065 -0.00068 2.01839 A55 1.38068 -0.00003 0.00000 -0.00907 -0.00917 1.37151 A56 1.72598 0.00013 0.00000 -0.01685 -0.01699 1.70899 D1 2.02654 0.00000 0.00000 0.00205 0.00208 2.02862 D2 -2.03524 0.00007 0.00000 0.00213 0.00215 -2.03309 D3 -0.00399 0.00001 0.00000 0.00189 0.00193 -0.00206 D4 -2.02829 0.00003 0.00000 -0.00135 -0.00134 -2.02963 D5 2.03390 -0.00005 0.00000 -0.00147 -0.00146 2.03244 D6 0.00267 0.00000 0.00000 -0.00131 -0.00130 0.00137 D7 0.01868 -0.00002 0.00000 -0.00389 -0.00405 0.01463 D8 -3.13015 0.00000 0.00000 -0.00231 -0.00251 -3.13266 D9 -3.13671 0.00002 0.00000 -0.00053 -0.00042 -3.13713 D10 -0.00236 0.00003 0.00000 0.00105 0.00112 -0.00123 D11 0.10563 -0.00006 0.00000 0.01604 0.01590 0.12153 D12 -3.04320 -0.00005 0.00000 0.01761 0.01745 -3.02576 D13 -0.48080 -0.00003 0.00000 0.04423 0.04408 -0.43673 D14 2.67480 -0.00006 0.00000 0.04083 0.04040 2.71519 D15 -0.00029 -0.00002 0.00000 0.00021 0.00016 -0.00013 D16 3.13103 0.00000 0.00000 0.00268 0.00284 3.13387 D17 2.97464 0.00004 0.00000 -0.03120 -0.03153 2.94311 D18 1.39244 0.00014 0.00000 0.00541 0.00515 1.39759 D19 -0.71730 0.00004 0.00000 0.01907 0.01916 -0.69814 D20 -2.85626 0.00000 0.00000 0.00416 0.00415 -2.85210 D21 -1.58786 0.00007 0.00000 0.03512 0.03502 -1.55284 D22 2.58558 -0.00003 0.00000 0.04878 0.04903 2.63461 D23 0.44663 -0.00006 0.00000 0.03387 0.03403 0.48065 D24 -0.46800 0.00003 0.00000 -0.03053 -0.03047 -0.49847 D25 0.20612 0.00009 0.00000 -0.04586 -0.04601 0.16012 D26 2.68096 0.00002 0.00000 -0.03214 -0.03204 2.64892 D27 -2.92810 0.00007 0.00000 -0.04747 -0.04758 -2.97568 D28 0.00398 -0.00003 0.00000 -0.00184 -0.00191 0.00206 D29 3.14013 -0.00002 0.00000 -0.00065 -0.00075 3.13939 D30 2.29201 0.00017 0.00000 -0.00564 -0.00579 2.28622 D31 0.24626 0.00005 0.00000 0.00889 0.00905 0.25531 D32 -1.86573 0.00000 0.00000 0.00036 0.00044 -1.86529 D33 2.09242 -0.00003 0.00000 -0.03602 -0.03592 2.05650 D34 -0.32316 -0.00011 0.00000 -0.00749 -0.00746 -0.33062 D35 -0.39093 -0.00007 0.00000 0.03298 0.03297 -0.35795 D36 1.67922 -0.00010 0.00000 0.02332 0.02312 1.70233 D37 -2.59059 -0.00008 0.00000 0.02794 0.02794 -2.56266 D38 -2.50322 -0.00007 0.00000 0.00410 0.00422 -2.49900 D39 -0.43308 -0.00010 0.00000 -0.00556 -0.00564 -0.43872 D40 1.58030 -0.00009 0.00000 -0.00094 -0.00082 1.57948 D41 -0.90401 0.00003 0.00000 0.03562 0.03583 -0.86818 D42 0.55475 0.00007 0.00000 0.00285 0.00282 0.55757 D43 -0.19520 0.00002 0.00000 0.00446 0.00448 -0.19072 D44 2.94959 -0.00003 0.00000 0.00460 0.00462 2.95420 D45 2.93533 0.00004 0.00000 0.00416 0.00415 2.93948 D46 -0.20307 -0.00001 0.00000 0.00430 0.00429 -0.19878 D47 -1.47483 0.00004 0.00000 -0.02311 -0.02315 -1.49798 D48 -1.67785 0.00010 0.00000 -0.02600 -0.02604 -1.70389 D49 -0.02661 0.00002 0.00000 0.00015 0.00014 -0.02647 D50 -3.14093 0.00000 0.00000 0.00036 0.00033 -3.14060 D51 1.67845 0.00002 0.00000 -0.02279 -0.02281 1.65565 D52 1.47543 0.00007 0.00000 -0.02568 -0.02569 1.44974 D53 3.12668 -0.00001 0.00000 0.00047 0.00048 3.12716 D54 0.01235 -0.00002 0.00000 0.00068 0.00067 0.01303 D55 1.89859 -0.00013 0.00000 0.00848 0.00852 1.90711 D56 -0.02618 -0.00004 0.00000 0.00013 0.00012 -0.02606 D57 -3.12764 -0.00006 0.00000 -0.00049 -0.00052 -3.12816 D58 -1.24637 -0.00008 0.00000 0.00833 0.00837 -1.23800 D59 3.11204 0.00002 0.00000 -0.00002 -0.00003 3.11201 D60 0.01058 -0.00001 0.00000 -0.00064 -0.00067 0.00991 D61 -1.10536 0.00006 0.00000 0.01178 0.01187 -1.09349 D62 1.04422 0.00014 0.00000 0.01282 0.01286 1.05708 D63 3.05701 0.00009 0.00000 0.01159 0.01168 3.06868 D64 0.42263 -0.00005 0.00000 -0.00832 -0.00833 0.41430 D65 2.57221 0.00003 0.00000 -0.00728 -0.00733 2.56487 D66 -1.69819 -0.00002 0.00000 -0.00851 -0.00852 -1.70671 D67 -2.75660 -0.00003 0.00000 -0.00773 -0.00772 -2.76432 D68 -0.60702 0.00005 0.00000 -0.00669 -0.00673 -0.61374 D69 1.40577 0.00000 0.00000 -0.00792 -0.00791 1.39786 D70 -0.59053 0.00005 0.00000 0.01182 0.01192 -0.57861 D71 1.51968 0.00002 0.00000 0.01285 0.01284 1.53251 D72 -2.74559 -0.00002 0.00000 0.01224 0.01224 -2.73335 D73 -2.75267 0.00011 0.00000 0.01204 0.01212 -2.74055 D74 -0.64246 0.00007 0.00000 0.01307 0.01304 -0.62943 D75 1.37546 0.00003 0.00000 0.01246 0.01244 1.38790 D76 1.51310 0.00004 0.00000 0.01241 0.01249 1.52560 D77 -2.65987 0.00000 0.00000 0.01344 0.01341 -2.64647 D78 -0.64195 -0.00003 0.00000 0.01283 0.01281 -0.62914 D79 -0.66408 -0.00009 0.00000 0.00411 0.00421 -0.65987 D80 1.52426 -0.00014 0.00000 0.00588 0.00587 1.53012 D81 -2.69937 -0.00007 0.00000 0.00519 0.00522 -2.69414 D82 1.46800 -0.00001 0.00000 -0.02292 -0.02308 1.44491 D83 1.61315 -0.00007 0.00000 -0.01994 -0.02012 1.59302 D84 0.42275 -0.00004 0.00000 -0.00830 -0.00830 0.41446 D85 -2.74435 -0.00003 0.00000 -0.00849 -0.00848 -2.75283 D86 -0.65334 -0.00005 0.00000 -0.02532 -0.02547 -0.67881 D87 -0.50819 -0.00010 0.00000 -0.02234 -0.02252 -0.53071 D88 -1.69858 -0.00008 0.00000 -0.01069 -0.01069 -1.70927 D89 1.41750 -0.00007 0.00000 -0.01088 -0.01087 1.40663 D90 -2.66769 0.00002 0.00000 -0.02359 -0.02371 -2.69140 D91 -2.52254 -0.00003 0.00000 -0.02062 -0.02075 -2.54330 D92 2.57025 -0.00001 0.00000 -0.00897 -0.00893 2.56132 D93 -0.59685 0.00000 0.00000 -0.00916 -0.00911 -0.60596 D94 -1.73326 0.00004 0.00000 0.00350 0.00336 -1.72990 D95 0.42763 0.00012 0.00000 0.00619 0.00590 0.43353 D96 2.49182 0.00009 0.00000 0.00451 0.00431 2.49613 Item Value Threshold Converged? Maximum Force 0.000516 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.162996 0.001800 NO RMS Displacement 0.032564 0.001200 NO Predicted change in Energy= 3.643484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.911006 -0.084997 -0.303137 2 6 0 1.736068 0.607836 -0.120325 3 6 0 1.712913 -0.636941 -0.629431 4 1 0 4.447485 -0.456184 0.579266 5 1 0 1.013668 1.347622 0.156570 6 1 0 0.962559 -1.327943 -0.949433 7 1 0 4.529007 0.249088 -1.146130 8 8 0 3.017316 -1.136165 -0.775109 9 8 0 3.057000 1.022980 0.109699 10 6 0 -1.336644 0.688548 1.367653 11 6 0 -1.190711 -0.752138 1.147295 12 6 0 -1.952017 -1.384795 0.240950 13 6 0 -2.999415 -0.662670 -0.556880 14 6 0 -2.735765 0.849562 -0.682189 15 6 0 -2.067910 1.437939 0.527804 16 1 0 -0.837877 1.106302 2.239384 17 1 0 -0.447839 -1.270418 1.749768 18 1 0 -1.876666 -2.454576 0.062495 19 1 0 -3.091673 -1.104401 -1.567490 20 1 0 -2.088219 1.042256 -1.565762 21 1 0 -2.195917 2.509255 0.661651 22 1 0 -3.689649 1.374236 -0.886794 23 1 0 -3.981702 -0.830366 -0.062168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289933 0.000000 3 C 2.289700 1.345063 0.000000 4 H 1.097371 2.995554 2.995247 0.000000 5 H 3.264705 1.070429 2.246160 3.901729 0.000000 6 H 3.264346 2.243430 1.069072 3.904048 2.895600 7 H 1.097349 2.996912 2.997067 1.865755 3.906586 8 O 1.458216 2.260946 1.404248 2.083768 3.324429 9 O 1.458552 1.403608 2.260138 2.083714 2.069492 10 C 5.561272 3.414990 3.878797 5.948791 2.724897 11 C 5.345685 3.467337 3.406033 5.674460 3.201533 12 C 6.029970 4.207501 3.840385 6.475368 4.033423 13 C 6.939165 4.922354 4.712957 7.535899 4.544790 14 C 6.722845 4.513471 4.690758 7.409138 3.874252 15 C 6.225531 3.947074 4.465304 6.785331 3.105172 16 H 5.516838 3.527306 4.216103 5.756075 2.797242 17 H 4.961771 3.434318 3.275779 5.098750 3.395352 18 H 6.264642 4.739582 4.082602 6.652481 4.776985 19 H 7.188553 5.322887 4.917573 7.865599 5.083171 20 H 6.233428 4.111348 4.259698 7.040021 3.561093 21 H 6.704884 4.437047 5.181157 7.275671 3.450497 22 H 7.761441 5.532924 5.770506 8.468335 4.817728 23 H 7.931487 5.896160 5.726067 8.461834 5.453916 6 7 8 9 10 6 H 0.000000 7 H 3.904519 0.000000 8 O 2.071037 2.083696 0.000000 9 O 3.321940 2.083943 2.333745 0.000000 10 C 3.836855 6.396725 5.184397 4.582401 0.000000 11 C 3.060129 6.243190 4.642263 4.719184 1.464730 12 C 3.148808 6.826216 5.078234 5.559214 2.438625 13 C 4.036573 7.606290 6.039278 6.321860 2.880004 14 C 4.300064 7.304295 6.086845 5.849213 2.487030 15 C 4.360742 6.909032 5.846633 5.158653 1.342267 16 H 4.397234 6.403121 5.383153 4.439884 1.087751 17 H 3.046016 5.955175 4.289560 4.498155 2.184842 18 H 3.217840 7.057139 5.137203 6.036281 3.445910 19 H 4.107160 7.751402 6.160245 6.718995 3.861329 20 H 3.912154 6.677791 5.606883 5.411176 3.048754 21 H 5.224523 7.321272 6.521592 5.486966 2.133485 22 H 5.380402 8.299368 7.162259 6.828883 3.330065 23 H 5.047825 8.647101 7.041878 7.280643 3.368653 11 12 13 14 15 11 C 0.000000 12 C 1.342125 0.000000 13 C 2.486690 1.501679 0.000000 14 C 2.880911 2.541417 1.540149 0.000000 15 C 2.439197 2.839637 2.541023 1.502099 0.000000 16 H 2.184251 3.382397 3.952290 3.493348 2.133651 17 H 1.087863 2.133579 3.492924 3.955166 3.384231 18 H 2.132046 1.087179 2.203434 3.494272 3.924890 19 H 3.332837 2.155897 1.106784 2.174489 3.449905 20 H 3.374322 3.028751 2.180572 1.112271 2.130727 21 H 3.447169 3.924295 3.491637 2.202708 1.087207 22 H 3.860528 3.450134 2.175833 1.107718 2.152948 23 H 3.042787 2.125769 1.112542 2.181501 3.025867 16 17 18 19 20 16 H 0.000000 17 H 2.457774 0.000000 18 H 4.300905 2.508120 0.000000 19 H 4.945614 4.245187 2.440505 0.000000 20 H 4.005820 4.362573 3.863135 2.369612 0.000000 21 H 2.510336 4.304149 5.010042 4.339350 2.669280 22 H 4.239974 4.945198 4.341412 2.639046 1.770814 23 H 4.351030 3.995615 2.661724 1.770096 3.058232 21 22 23 21 H 0.000000 22 H 2.432527 0.000000 23 H 3.855646 2.371829 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.779802 0.006848 -0.039001 2 6 0 1.579978 0.621368 -0.203108 3 6 0 1.625448 -0.718354 -0.313889 4 1 0 4.262193 -0.058392 0.944495 5 1 0 0.820695 1.375888 -0.205469 6 1 0 0.917922 -1.507318 -0.454811 7 1 0 4.446804 0.101855 -0.905176 8 8 0 2.949514 -1.177461 -0.224541 9 8 0 2.870043 1.146867 -0.030766 10 6 0 -1.591167 1.001094 1.005940 11 6 0 -1.392339 -0.431234 1.239038 12 6 0 -2.070922 -1.340361 0.521882 13 6 0 -3.077948 -0.938951 -0.517257 14 6 0 -2.845829 0.477171 -1.076521 15 6 0 -2.280707 1.430541 -0.062606 16 1 0 -1.166302 1.682907 1.739305 17 1 0 -0.680525 -0.710817 2.012731 18 1 0 -1.955153 -2.409895 0.678894 19 1 0 -3.087026 -1.666347 -1.351393 20 1 0 -2.142797 0.426645 -1.936951 21 1 0 -2.445873 2.485770 -0.265663 22 1 0 -3.796310 0.872028 -1.486050 23 1 0 -4.087975 -0.996305 -0.054325 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2660496 0.4813224 0.4467604 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.5183731546 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001501 -0.002190 0.000612 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.589973894574E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9984 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 0.000030289 0.000077869 0.000029754 2 6 0.000008380 0.000058485 0.000250732 3 6 -0.000402560 0.000296279 -0.000284937 4 1 0.000002575 -0.000005721 -0.000017528 5 1 -0.000068506 -0.000401368 -0.000190740 6 1 0.000107387 0.000000203 0.000303923 7 1 -0.000021669 0.000006020 0.000005198 8 8 -0.000054415 0.000187319 0.000060252 9 8 0.000261109 -0.000242294 -0.000149328 10 6 0.000025447 0.000173516 0.000172702 11 6 0.000102700 0.000025843 0.000152388 12 6 -0.000097018 -0.000198369 -0.000179585 13 6 -0.000014037 -0.000085654 0.000141080 14 6 0.000197389 0.000231843 0.000021785 15 6 -0.000106627 -0.000021851 -0.000397674 16 1 -0.000008656 0.000037432 0.000024078 17 1 0.000013020 -0.000020433 0.000027151 18 1 -0.000057598 0.000010723 -0.000085760 19 1 0.000068726 -0.000283912 -0.000168949 20 1 -0.000073329 0.000188414 0.000255766 21 1 0.000083922 -0.000029100 0.000071644 22 1 0.000010391 -0.000048498 -0.000036535 23 1 -0.000006920 0.000043252 -0.000005417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402560 RMS 0.000153359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334179 RMS 0.000072416 Search for a saddle point. Step number 103 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 78 79 93 94 96 97 98 99 100 101 102 103 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00010 0.00000 0.00012 0.00118 0.00306 Eigenvalues --- 0.00555 0.00614 0.00834 0.00887 0.01056 Eigenvalues --- 0.01440 0.01471 0.01591 0.01653 0.01870 Eigenvalues --- 0.02151 0.02265 0.02428 0.02638 0.02928 Eigenvalues --- 0.03077 0.03323 0.03648 0.04017 0.04618 Eigenvalues --- 0.04862 0.05566 0.05649 0.05675 0.05823 Eigenvalues --- 0.06445 0.07265 0.08516 0.08666 0.08899 Eigenvalues --- 0.09967 0.10202 0.11319 0.13814 0.18368 Eigenvalues --- 0.20545 0.21548 0.22724 0.23029 0.23555 Eigenvalues --- 0.23939 0.25094 0.25398 0.26219 0.26482 Eigenvalues --- 0.26628 0.27600 0.28489 0.29263 0.30122 Eigenvalues --- 0.31659 0.32347 0.32807 0.39255 0.42120 Eigenvalues --- 0.57949 0.59124 0.67516 Eigenvectors required to have negative eigenvalues: R14 R8 D37 D36 R13 1 0.62754 0.22530 -0.22132 -0.19879 0.17640 A29 D55 D58 A15 D35 1 0.17573 0.16306 0.16181 0.15939 -0.15868 RFO step: Lambda0=3.719613472D-05 Lambda=-1.58223761D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.916 Iteration 1 RMS(Cart)= 0.07204897 RMS(Int)= 0.01538863 Iteration 2 RMS(Cart)= 0.02048157 RMS(Int)= 0.00287080 Iteration 3 RMS(Cart)= 0.00051084 RMS(Int)= 0.00285388 Iteration 4 RMS(Cart)= 0.00000132 RMS(Int)= 0.00285388 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00285388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07373 -0.00001 0.00000 0.00012 0.00012 2.07385 R2 2.07369 -0.00001 0.00000 -0.00013 -0.00013 2.07356 R3 2.75563 -0.00007 0.00000 0.00098 0.00134 2.75697 R4 2.75626 -0.00019 0.00000 0.00054 0.00161 2.75787 R5 2.54180 -0.00024 0.00000 -0.00323 -0.00310 2.53870 R6 2.02282 -0.00021 0.00000 -0.00015 0.00474 2.02755 R7 2.65244 0.00018 0.00000 -0.00039 -0.00016 2.65228 R8 7.45889 -0.00001 0.00000 0.01165 0.00886 7.46775 R9 2.02025 -0.00016 0.00000 -0.00038 -0.00217 2.01808 R10 2.65364 -0.00003 0.00000 0.00019 -0.00067 2.65297 R11 5.86792 0.00005 0.00000 -0.08551 -0.07891 5.78902 R12 6.72949 -0.00011 0.00000 -0.17534 -0.17345 6.55604 R13 5.95039 -0.00003 0.00000 -0.01872 -0.02269 5.92770 R14 7.76141 -0.00008 0.00000 0.13690 0.13504 7.89644 R15 2.76794 0.00009 0.00000 -0.00142 -0.00420 2.76374 R16 2.53652 0.00004 0.00000 0.00017 -0.00157 2.53495 R17 2.05555 0.00003 0.00000 -0.00010 -0.00010 2.05545 R18 2.53625 0.00026 0.00000 -0.00119 -0.00201 2.53424 R19 2.05576 0.00003 0.00000 -0.00014 -0.00014 2.05562 R20 2.83776 -0.00001 0.00000 0.00033 0.00242 2.84018 R21 2.05447 0.00000 0.00000 -0.00009 -0.00009 2.05438 R22 2.91046 0.00033 0.00000 0.00328 0.00483 2.91529 R23 2.09152 0.00023 0.00000 0.00141 0.00531 2.09683 R24 2.10240 0.00000 0.00000 0.00003 0.00003 2.10243 R25 2.83856 -0.00008 0.00000 0.00075 0.00064 2.83920 R26 2.10189 -0.00022 0.00000 -0.00072 -0.00291 2.09898 R27 2.09328 -0.00003 0.00000 -0.00053 -0.00053 2.09276 R28 2.05452 -0.00003 0.00000 -0.00008 -0.00008 2.05444 A1 2.03239 0.00000 0.00000 0.00007 0.00008 2.03247 A2 1.89235 0.00003 0.00000 -0.00039 -0.00047 1.89188 A3 1.89188 0.00004 0.00000 -0.00007 -0.00039 1.89149 A4 1.89228 0.00003 0.00000 0.00015 -0.00003 1.89225 A5 1.89222 0.00002 0.00000 0.00006 0.00012 1.89234 A6 1.85497 -0.00014 0.00000 0.00020 0.00078 1.85574 A7 2.38310 -0.00017 0.00000 -0.00160 -0.00707 2.37603 A8 1.93045 -0.00002 0.00000 0.00238 0.00001 1.93046 A9 1.81336 -0.00011 0.00000 0.05134 0.04869 1.86205 A10 1.96960 0.00018 0.00000 -0.00083 0.00706 1.97666 A11 2.52849 0.00013 0.00000 -0.03023 -0.03788 2.49061 A12 2.37972 0.00018 0.00000 -0.00219 -0.01239 2.36733 A13 1.93080 -0.00008 0.00000 -0.00043 0.00282 1.93362 A14 1.97266 -0.00009 0.00000 0.00263 0.00957 1.98223 A15 1.98610 0.00011 0.00000 0.02473 0.01449 2.00060 A16 0.63661 -0.00004 0.00000 0.01676 0.01595 0.65256 A17 2.15098 0.00002 0.00000 0.02874 0.02488 2.17586 A18 2.34997 0.00003 0.00000 -0.08831 -0.09198 2.25799 A19 0.54368 0.00002 0.00000 -0.01567 -0.01445 0.52923 A20 1.85401 0.00016 0.00000 -0.00046 -0.00248 1.85153 A21 1.85455 0.00007 0.00000 -0.00171 -0.00115 1.85341 A22 2.10515 -0.00003 0.00000 0.00104 0.00089 2.10604 A23 2.04051 0.00005 0.00000 0.00005 0.00013 2.04064 A24 2.13747 -0.00002 0.00000 -0.00111 -0.00103 2.13644 A25 2.10450 0.00002 0.00000 0.00002 0.00161 2.10611 A26 2.04128 -0.00001 0.00000 -0.00010 -0.00090 2.04038 A27 2.13740 -0.00001 0.00000 0.00008 -0.00072 2.13668 A28 1.28881 -0.00003 0.00000 -0.00727 -0.00918 1.27964 A29 2.02202 -0.00003 0.00000 0.06164 0.05992 2.08194 A30 1.46214 0.00007 0.00000 -0.04516 -0.04299 1.41915 A31 2.12674 -0.00001 0.00000 -0.00082 -0.00034 2.12640 A32 2.13575 0.00004 0.00000 0.00259 0.00056 2.13631 A33 2.02008 -0.00003 0.00000 -0.00188 -0.00028 2.01980 A34 1.97794 -0.00005 0.00000 -0.00198 -0.00487 1.97307 A35 1.92980 -0.00006 0.00000 -0.00029 0.00313 1.93292 A36 1.88293 0.00002 0.00000 0.00002 -0.00051 1.88242 A37 1.90907 0.00010 0.00000 0.00419 0.00247 1.91154 A38 1.91274 0.00000 0.00000 -0.00156 0.00030 1.91304 A39 1.84655 -0.00001 0.00000 -0.00037 -0.00028 1.84627 A40 1.97705 0.00004 0.00000 -0.00256 -0.00059 1.97646 A41 1.91176 0.00003 0.00000 0.00003 -0.00078 1.91098 A42 1.90994 -0.00002 0.00000 0.00037 0.00000 1.90994 A43 1.88936 -0.00006 0.00000 0.00021 -0.00133 1.88802 A44 1.92424 0.00003 0.00000 0.00272 0.00266 1.92690 A45 1.84683 -0.00002 0.00000 -0.00066 0.00005 1.84688 A46 1.00069 0.00003 0.00000 0.01723 0.01845 1.01914 A47 1.78631 0.00000 0.00000 -0.03568 -0.03738 1.74892 A48 1.91869 -0.00003 0.00000 0.01287 0.01342 1.93211 A49 1.06775 -0.00001 0.00000 -0.00646 -0.00601 1.06174 A50 1.91085 -0.00002 0.00000 -0.03550 -0.03574 1.87511 A51 1.73171 0.00001 0.00000 0.03256 0.03247 1.76419 A52 2.12652 0.00005 0.00000 -0.00195 -0.00223 2.12429 A53 2.13798 -0.00009 0.00000 -0.00467 -0.00530 2.13268 A54 2.01839 0.00004 0.00000 0.00649 0.00739 2.02578 A55 1.37151 -0.00002 0.00000 -0.01274 -0.01603 1.35549 A56 1.70899 0.00008 0.00000 0.00687 0.00899 1.71798 D1 2.02862 0.00000 0.00000 -0.00427 -0.00397 2.02464 D2 -2.03309 0.00004 0.00000 -0.00435 -0.00421 -2.03731 D3 -0.00206 0.00001 0.00000 -0.00410 -0.00368 -0.00575 D4 -2.02963 0.00002 0.00000 0.00275 0.00280 -2.02683 D5 2.03244 -0.00003 0.00000 0.00267 0.00288 2.03532 D6 0.00137 0.00000 0.00000 0.00236 0.00245 0.00382 D7 0.01463 -0.00001 0.00000 0.00109 -0.00323 0.01140 D8 -3.13266 0.00001 0.00000 0.00340 -0.00181 -3.13446 D9 -3.13713 -0.00001 0.00000 -0.00540 -0.00363 -3.14076 D10 -0.00123 0.00001 0.00000 -0.00309 -0.00221 -0.00344 D11 0.12153 -0.00006 0.00000 -0.12739 -0.13055 -0.00902 D12 -3.02576 -0.00004 0.00000 -0.12508 -0.12913 3.12830 D13 -0.43673 -0.00004 0.00000 -0.20977 -0.21401 -0.65074 D14 2.71519 -0.00004 0.00000 -0.20319 -0.21357 2.50162 D15 -0.00013 0.00000 0.00000 0.00034 -0.00025 -0.00038 D16 3.13387 0.00000 0.00000 -0.00451 -0.00063 3.13324 D17 2.94311 0.00004 0.00000 0.22002 0.21367 -3.12641 D18 1.39759 0.00008 0.00000 -0.05352 -0.05390 1.34369 D19 -0.69814 0.00002 0.00000 -0.07106 -0.07156 -0.76970 D20 -2.85210 -0.00001 0.00000 -0.06449 -0.06522 -2.91732 D21 -1.55284 0.00004 0.00000 -0.26275 -0.26028 -1.81311 D22 2.63461 -0.00002 0.00000 -0.28030 -0.27793 2.35668 D23 0.48065 -0.00005 0.00000 -0.27373 -0.27159 0.20906 D24 -0.49847 0.00004 0.00000 0.25383 0.25884 -0.23963 D25 0.16012 0.00008 0.00000 0.27174 0.26002 0.42014 D26 2.64892 0.00002 0.00000 0.25149 0.25741 2.90632 D27 -2.97568 0.00006 0.00000 0.26940 0.25859 -2.71709 D28 0.00206 -0.00001 0.00000 0.00448 0.00369 0.00576 D29 3.13939 0.00000 0.00000 0.00620 0.00470 -3.13910 D30 2.28622 0.00010 0.00000 0.01983 0.02045 2.30667 D31 0.25531 0.00003 0.00000 0.00728 0.00740 0.26272 D32 -1.86529 -0.00001 0.00000 -0.00239 -0.00241 -1.86771 D33 2.05650 0.00001 0.00000 0.09656 0.09659 2.15309 D34 -0.33062 -0.00007 0.00000 -0.01442 -0.01504 -0.34566 D35 -0.35795 -0.00003 0.00000 -0.20442 -0.20949 -0.56744 D36 1.70233 -0.00005 0.00000 -0.21251 -0.21733 1.48501 D37 -2.56266 -0.00005 0.00000 -0.22965 -0.23377 -2.79642 D38 -2.49900 -0.00005 0.00000 0.00810 0.00822 -2.49078 D39 -0.43872 -0.00007 0.00000 0.00000 0.00039 -0.43833 D40 1.57948 -0.00007 0.00000 -0.01713 -0.01605 1.56343 D41 -0.86818 0.00001 0.00000 -0.22434 -0.21805 -1.08622 D42 0.55757 0.00004 0.00000 -0.01737 -0.01859 0.53898 D43 -0.19072 0.00001 0.00000 -0.00292 -0.00255 -0.19327 D44 2.95420 -0.00002 0.00000 0.00046 -0.00053 2.95368 D45 2.93948 0.00002 0.00000 -0.00452 -0.00363 2.93585 D46 -0.19878 -0.00001 0.00000 -0.00114 -0.00161 -0.20039 D47 -1.49798 0.00003 0.00000 0.03239 0.03388 -1.46410 D48 -1.70389 0.00007 0.00000 0.04457 0.04513 -1.65876 D49 -0.02647 0.00001 0.00000 -0.00336 -0.00296 -0.02943 D50 -3.14060 0.00000 0.00000 0.00232 0.00246 -3.13814 D51 1.65565 0.00001 0.00000 0.03408 0.03501 1.69066 D52 1.44974 0.00005 0.00000 0.04625 0.04626 1.49600 D53 3.12716 -0.00001 0.00000 -0.00168 -0.00182 3.12533 D54 0.01303 -0.00002 0.00000 0.00400 0.00360 0.01663 D55 1.90711 -0.00008 0.00000 0.06909 0.06560 1.97271 D56 -0.02606 -0.00003 0.00000 0.00034 0.00000 -0.02606 D57 -3.12816 -0.00003 0.00000 0.00383 0.00196 -3.12620 D58 -1.23800 -0.00005 0.00000 0.06551 0.06346 -1.17454 D59 3.11201 0.00000 0.00000 -0.00324 -0.00214 3.10987 D60 0.00991 0.00000 0.00000 0.00026 -0.00018 0.00973 D61 -1.09349 0.00003 0.00000 -0.01991 -0.01811 -1.11160 D62 1.05708 0.00009 0.00000 -0.01609 -0.01606 1.04102 D63 3.06868 0.00005 0.00000 -0.01668 -0.01502 3.05367 D64 0.41430 -0.00003 0.00000 0.00707 0.00569 0.41999 D65 2.56487 0.00003 0.00000 0.01089 0.00774 2.57261 D66 -1.70671 -0.00001 0.00000 0.01030 0.00878 -1.69793 D67 -2.76432 -0.00002 0.00000 0.00389 0.00386 -2.76045 D68 -0.61374 0.00003 0.00000 0.00771 0.00592 -0.60783 D69 1.39786 0.00000 0.00000 0.00712 0.00696 1.40482 D70 -0.57861 0.00003 0.00000 -0.01185 -0.01001 -0.58862 D71 1.53251 0.00001 0.00000 -0.01327 -0.01267 1.51984 D72 -2.73335 -0.00001 0.00000 -0.01384 -0.01305 -2.74640 D73 -2.74055 0.00007 0.00000 -0.01322 -0.01247 -2.75302 D74 -0.62943 0.00004 0.00000 -0.01465 -0.01513 -0.64455 D75 1.38790 0.00002 0.00000 -0.01522 -0.01550 1.37239 D76 1.52560 0.00002 0.00000 -0.01426 -0.01369 1.51190 D77 -2.64647 0.00000 0.00000 -0.01569 -0.01635 -2.66282 D78 -0.62914 -0.00002 0.00000 -0.01625 -0.01673 -0.64587 D79 -0.65987 -0.00006 0.00000 0.04435 0.04318 -0.61669 D80 1.53012 -0.00009 0.00000 0.04459 0.04091 1.57104 D81 -2.69414 -0.00005 0.00000 0.04468 0.04237 -2.65178 D82 1.44491 0.00000 0.00000 0.00990 0.00928 1.45420 D83 1.59302 -0.00004 0.00000 -0.01611 -0.01663 1.57639 D84 0.41446 -0.00003 0.00000 0.01045 0.00965 0.42411 D85 -2.75283 -0.00003 0.00000 0.00498 0.00437 -2.74846 D86 -0.67881 -0.00002 0.00000 0.01139 0.01160 -0.66721 D87 -0.53071 -0.00006 0.00000 -0.01462 -0.01431 -0.54502 D88 -1.70927 -0.00005 0.00000 0.01194 0.01198 -1.69730 D89 1.40663 -0.00005 0.00000 0.00646 0.00669 1.41331 D90 -2.69140 0.00002 0.00000 0.01059 0.01086 -2.68054 D91 -2.54330 -0.00002 0.00000 -0.01542 -0.01506 -2.55835 D92 2.56132 -0.00001 0.00000 0.01114 0.01123 2.57255 D93 -0.60596 0.00000 0.00000 0.00567 0.00594 -0.60002 D94 -1.72990 0.00004 0.00000 0.02612 0.02586 -1.70404 D95 0.43353 0.00007 0.00000 0.02310 0.02376 0.45729 D96 2.49613 0.00006 0.00000 0.02603 0.02623 2.52236 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.465097 0.001800 NO RMS Displacement 0.088395 0.001200 NO Predicted change in Energy=-1.081460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.916175 -0.016986 -0.420430 2 6 0 1.723000 0.525649 -0.049402 3 6 0 1.747107 -0.740495 -0.497826 4 1 0 4.561032 -0.304329 0.419780 5 1 0 0.968632 1.220403 0.265932 6 1 0 1.016433 -1.491726 -0.703314 7 1 0 4.423696 0.317651 -1.333922 8 8 0 3.064049 -1.152596 -0.756183 9 8 0 3.023718 1.047266 0.027612 10 6 0 -1.392214 0.677612 1.410629 11 6 0 -1.251279 -0.759595 1.179320 12 6 0 -1.975219 -1.374339 0.232508 13 6 0 -2.978877 -0.632305 -0.604714 14 6 0 -2.684552 0.878907 -0.702426 15 6 0 -2.073465 1.445972 0.547508 16 1 0 -0.932677 1.078860 2.311134 17 1 0 -0.543346 -1.292619 1.810191 18 1 0 -1.903232 -2.442965 0.046198 19 1 0 -3.037005 -1.065467 -1.624610 20 1 0 -1.986221 1.066716 -1.545510 21 1 0 -2.190962 2.516879 0.693373 22 1 0 -3.616765 1.420155 -0.956296 23 1 0 -3.983010 -0.788619 -0.151863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289570 0.000000 3 C 2.287862 1.343424 0.000000 4 H 1.097434 2.993897 2.991725 0.000000 5 H 3.269592 1.072935 2.243763 3.905613 0.000000 6 H 3.265484 2.235317 1.067922 3.903259 2.880515 7 H 1.097282 2.997835 2.997142 1.865796 3.913050 8 O 1.458924 2.261517 1.403892 2.084084 3.326652 9 O 1.459402 1.403525 2.258742 2.084212 2.076091 10 C 5.658113 3.443740 3.938092 6.114502 2.679281 11 C 5.460151 3.465248 3.435622 5.879381 3.111699 12 C 6.080893 4.167284 3.845888 6.625901 3.924291 13 C 6.924906 4.874103 4.728430 7.616258 4.446726 14 C 6.667214 4.469647 4.722703 7.426835 3.794745 15 C 6.241229 3.951765 4.524393 6.862683 3.063417 16 H 5.672185 3.595941 4.287371 5.972543 2.796044 17 H 5.146867 3.449711 3.298175 5.381880 3.314527 18 H 6.322074 4.687363 4.064399 6.819094 4.660059 19 H 7.134148 5.260283 4.925746 7.905000 4.984423 20 H 6.105611 4.036015 4.278012 6.971990 3.469307 21 H 6.705084 4.453741 5.247650 7.322806 3.441888 22 H 7.687504 5.489599 5.800838 8.470171 4.749695 23 H 7.941327 5.856309 5.740753 8.576827 5.359988 6 7 8 9 10 6 H 0.000000 7 H 3.909086 0.000000 8 O 2.076183 2.084238 0.000000 9 O 3.318121 2.084719 2.335670 0.000000 10 C 3.869931 6.441036 5.282331 4.642181 0.000000 11 C 3.036914 6.299380 4.745806 4.781922 1.462508 12 C 3.136802 6.801665 5.140127 5.558375 2.436876 13 C 4.087889 7.498817 6.067174 6.265137 2.880102 14 C 4.395133 7.158281 6.097238 5.757226 2.485087 15 C 4.443208 6.857550 5.903068 5.139118 1.341439 16 H 4.415183 6.523542 5.510141 4.568209 1.087696 17 H 2.964837 6.095074 4.429355 4.623483 2.182209 18 H 3.160865 7.039585 5.194493 6.037955 3.443953 19 H 4.178617 7.593390 6.163166 6.627657 3.867342 20 H 4.033715 6.457004 5.572576 5.251150 3.040231 21 H 5.320435 7.259492 6.571256 5.458561 2.129638 22 H 5.478100 8.124477 7.161869 6.723328 3.332016 23 H 5.078670 8.561180 7.082282 7.245476 3.362058 11 12 13 14 15 11 C 0.000000 12 C 1.341064 0.000000 13 C 2.486680 1.502959 0.000000 14 C 2.877486 2.540546 1.542704 0.000000 15 C 2.437150 2.839547 2.542955 1.502439 0.000000 16 H 2.182298 3.380202 3.951859 3.491502 2.132263 17 H 1.087787 2.132140 3.492791 3.951396 3.381643 18 H 2.131371 1.087132 2.204357 3.493671 3.924808 19 H 3.338323 2.161406 1.109593 2.180651 3.457431 20 H 3.361584 3.019970 2.181086 1.110734 2.128890 21 H 3.443026 3.924349 3.496169 2.207903 1.087164 22 H 3.861047 3.452119 2.177866 1.107439 2.154963 23 H 3.038954 2.126507 1.112560 2.183977 3.021403 16 17 18 19 20 16 H 0.000000 17 H 2.454880 0.000000 18 H 4.298275 2.506842 0.000000 19 H 4.951405 4.250622 2.444288 0.000000 20 H 3.997975 4.348457 3.854645 2.378363 0.000000 21 H 2.503663 4.298162 5.010157 4.349947 2.675348 22 H 4.242276 4.945553 4.343373 2.638386 1.769398 23 H 4.342622 3.991861 2.664876 1.772161 3.061321 21 22 23 21 H 0.000000 22 H 2.440722 0.000000 23 H 3.853852 2.379060 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.794092 0.065168 -0.140993 2 6 0 1.563203 0.577555 -0.088771 3 6 0 1.660479 -0.760457 -0.159824 4 1 0 4.377923 0.056333 0.788213 5 1 0 0.765844 1.293398 -0.034207 6 1 0 0.971087 -1.575293 -0.194996 7 1 0 4.362907 0.157478 -1.074778 8 8 0 3.005459 -1.160770 -0.200933 9 8 0 2.837621 1.165341 -0.072897 10 6 0 -1.661886 0.971719 1.052622 11 6 0 -1.460509 -0.463956 1.245530 12 6 0 -2.087961 -1.354011 0.462867 13 6 0 -3.042961 -0.926475 -0.616055 14 6 0 -2.786544 0.510649 -1.114916 15 6 0 -2.294358 1.433664 -0.036434 16 1 0 -1.287865 1.630686 1.832977 17 1 0 -0.789838 -0.763521 2.047866 18 1 0 -1.969769 -2.427153 0.590352 19 1 0 -3.006545 -1.628915 -1.474220 20 1 0 -2.028903 0.491437 -1.926914 21 1 0 -2.454729 2.495418 -0.206385 22 1 0 -3.711061 0.911707 -1.574089 23 1 0 -4.075024 -1.001269 -0.207347 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2334480 0.4784531 0.4450882 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.1961508429 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.008082 0.004056 -0.002493 Ang= -1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590309609502E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9984 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 -0.000101506 0.000137020 0.000066551 2 6 -0.000418063 0.002509383 0.001316210 3 6 -0.001089747 -0.001238322 -0.000661652 4 1 -0.000027570 0.000037448 -0.000045346 5 1 0.001145714 -0.000607582 -0.000489324 6 1 0.000357878 -0.000975808 -0.000332615 7 1 -0.000098538 0.000005461 0.000024130 8 8 -0.000160406 0.000502835 0.000280214 9 8 0.000218709 -0.000349393 -0.000248482 10 6 0.000493503 0.000834638 0.001349301 11 6 0.001062637 -0.001015303 0.001005111 12 6 -0.001637983 -0.000718613 -0.001917194 13 6 0.000697509 0.000590981 -0.000137772 14 6 -0.000565738 -0.000919977 0.000453671 15 6 -0.000472472 0.000414758 -0.001230198 16 1 0.000070952 0.000109248 0.000196295 17 1 0.000120268 -0.000177558 0.000132579 18 1 -0.000047373 -0.000007172 -0.000178346 19 1 0.000429861 0.000511169 0.001338485 20 1 0.000356898 0.000246685 -0.000402070 21 1 -0.000435692 0.000039844 -0.000489336 22 1 -0.000017733 -0.000071603 0.000125232 23 1 0.000118894 0.000141860 -0.000155445 ------------------------------------------------------------------- Cartesian Forces: Max 0.002509383 RMS 0.000715306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001857127 RMS 0.000338845 Search for a saddle point. Step number 104 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 80 91 92 93 94 103 104 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00022 0.00003 0.00010 0.00112 0.00302 Eigenvalues --- 0.00551 0.00605 0.00799 0.00885 0.01052 Eigenvalues --- 0.01439 0.01464 0.01575 0.01641 0.01829 Eigenvalues --- 0.02149 0.02254 0.02381 0.02638 0.02821 Eigenvalues --- 0.03024 0.03265 0.03646 0.03986 0.04551 Eigenvalues --- 0.04652 0.05475 0.05603 0.05672 0.05787 Eigenvalues --- 0.06390 0.07257 0.08500 0.08586 0.08884 Eigenvalues --- 0.09962 0.10190 0.11241 0.12968 0.17682 Eigenvalues --- 0.20509 0.21458 0.22492 0.22871 0.23493 Eigenvalues --- 0.23917 0.25081 0.25317 0.26207 0.26471 Eigenvalues --- 0.26620 0.27598 0.28407 0.29184 0.30025 Eigenvalues --- 0.31503 0.32250 0.32698 0.39161 0.42107 Eigenvalues --- 0.57923 0.58903 0.67474 Eigenvectors required to have negative eigenvalues: R12 D17 D27 D25 D21 1 0.44099 0.32878 0.24248 0.23361 -0.22669 D22 D12 D23 D11 R14 1 -0.21296 -0.20627 -0.20216 -0.19755 -0.19077 RFO step: Lambda0=9.961273261D-05 Lambda=-2.19350491D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.02627460 RMS(Int)= 0.00180341 Iteration 2 RMS(Cart)= 0.00156121 RMS(Int)= 0.00022412 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00022412 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07385 -0.00006 0.00000 -0.00001 -0.00001 2.07384 R2 2.07356 -0.00006 0.00000 0.00000 0.00000 2.07356 R3 2.75697 0.00000 0.00000 -0.00021 -0.00026 2.75671 R4 2.75787 -0.00034 0.00000 -0.00072 -0.00070 2.75717 R5 2.53870 0.00186 0.00000 0.00047 0.00049 2.53920 R6 2.02755 -0.00090 0.00000 -0.00175 -0.00132 2.02623 R7 2.65228 -0.00012 0.00000 -0.00019 -0.00013 2.65215 R8 7.46775 -0.00045 0.00000 -0.08684 -0.08730 7.38045 R9 2.01808 0.00031 0.00000 0.00095 0.00085 2.01893 R10 2.65297 -0.00029 0.00000 0.00051 0.00046 2.65344 R11 5.78902 0.00049 0.00000 -0.10109 -0.10044 5.68858 R12 6.55604 0.00005 0.00000 -0.22665 -0.22674 6.32930 R13 5.92770 0.00019 0.00000 -0.03233 -0.03229 5.89540 R14 7.89644 -0.00058 0.00000 -0.10646 -0.10669 7.78975 R15 2.76374 0.00143 0.00000 0.00214 0.00202 2.76576 R16 2.53495 0.00153 0.00000 0.00085 0.00073 2.53568 R17 2.05545 0.00023 0.00000 0.00001 0.00001 2.05546 R18 2.53424 0.00156 0.00000 0.00087 0.00086 2.53511 R19 2.05562 0.00024 0.00000 0.00000 0.00000 2.05562 R20 2.84018 -0.00042 0.00000 -0.00073 -0.00051 2.83967 R21 2.05438 0.00003 0.00000 -0.00020 -0.00020 2.05419 R22 2.91529 -0.00077 0.00000 -0.00162 -0.00147 2.91382 R23 2.09683 -0.00108 0.00000 -0.00137 -0.00127 2.09556 R24 2.10243 -0.00019 0.00000 0.00002 0.00002 2.10246 R25 2.83920 -0.00033 0.00000 -0.00041 -0.00033 2.83887 R26 2.09898 0.00055 0.00000 -0.00013 0.00002 2.09900 R27 2.09276 -0.00005 0.00000 -0.00017 -0.00017 2.09259 R28 2.05444 0.00002 0.00000 -0.00015 -0.00015 2.05429 A1 2.03247 0.00004 0.00000 -0.00001 -0.00001 2.03246 A2 1.89188 0.00001 0.00000 -0.00021 -0.00020 1.89169 A3 1.89149 -0.00004 0.00000 0.00035 0.00040 1.89189 A4 1.89225 -0.00009 0.00000 0.00033 0.00033 1.89258 A5 1.89234 -0.00010 0.00000 -0.00022 -0.00026 1.89208 A6 1.85574 0.00020 0.00000 -0.00027 -0.00028 1.85546 A7 2.37603 -0.00009 0.00000 0.00285 0.00231 2.37834 A8 1.93046 0.00000 0.00000 0.00127 0.00100 1.93145 A9 1.86205 -0.00028 0.00000 0.01478 0.01454 1.87659 A10 1.97666 0.00009 0.00000 -0.00414 -0.00333 1.97332 A11 2.49061 0.00028 0.00000 -0.01537 -0.01648 2.47413 A12 2.36733 0.00052 0.00000 0.00558 0.00510 2.37243 A13 1.93362 -0.00066 0.00000 -0.00199 -0.00174 1.93188 A14 1.98223 0.00014 0.00000 -0.00361 -0.00338 1.97885 A15 2.00060 -0.00012 0.00000 0.01976 0.01973 2.02032 A16 0.65256 -0.00001 0.00000 0.02188 0.02218 0.67474 A17 2.17586 -0.00045 0.00000 -0.02817 -0.02856 2.14729 A18 2.25799 -0.00069 0.00000 -0.00903 -0.00915 2.24884 A19 0.52923 -0.00016 0.00000 0.01090 0.01099 0.54021 A20 1.85153 0.00041 0.00000 0.00121 0.00111 1.85265 A21 1.85341 0.00005 0.00000 -0.00023 -0.00009 1.85332 A22 2.10604 -0.00042 0.00000 -0.00052 -0.00069 2.10536 A23 2.04064 0.00024 0.00000 -0.00009 -0.00001 2.04062 A24 2.13644 0.00018 0.00000 0.00062 0.00070 2.13714 A25 2.10611 -0.00050 0.00000 -0.00089 -0.00095 2.10516 A26 2.04038 0.00031 0.00000 0.00034 0.00037 2.04075 A27 2.13668 0.00019 0.00000 0.00056 0.00059 2.13726 A28 1.27964 -0.00012 0.00000 0.02692 0.02700 1.30664 A29 2.08194 -0.00005 0.00000 -0.02335 -0.02348 2.05846 A30 1.41915 0.00011 0.00000 -0.00713 -0.00711 1.41204 A31 2.12640 0.00002 0.00000 -0.00161 -0.00140 2.12500 A32 2.13631 -0.00006 0.00000 0.00071 0.00062 2.13693 A33 2.01980 0.00004 0.00000 0.00093 0.00081 2.02060 A34 1.97307 0.00053 0.00000 0.00013 -0.00009 1.97299 A35 1.93292 -0.00011 0.00000 -0.00051 -0.00032 1.93260 A36 1.88242 -0.00003 0.00000 0.00015 0.00017 1.88258 A37 1.91154 -0.00030 0.00000 0.00029 0.00028 1.91181 A38 1.91304 -0.00016 0.00000 -0.00061 -0.00049 1.91255 A39 1.84627 0.00004 0.00000 0.00057 0.00049 1.84676 A40 1.97646 0.00029 0.00000 -0.00229 -0.00248 1.97398 A41 1.91098 -0.00009 0.00000 -0.00016 -0.00001 1.91097 A42 1.90994 -0.00010 0.00000 0.00113 0.00118 1.91112 A43 1.88802 -0.00007 0.00000 0.00070 0.00066 1.88868 A44 1.92690 -0.00015 0.00000 0.00053 0.00064 1.92754 A45 1.84688 0.00010 0.00000 0.00026 0.00016 1.84705 A46 1.01914 0.00005 0.00000 0.02094 0.02091 1.04004 A47 1.74892 0.00003 0.00000 -0.02602 -0.02597 1.72295 A48 1.93211 0.00013 0.00000 0.00728 0.00725 1.93936 A49 1.06174 0.00001 0.00000 0.03180 0.03195 1.09369 A50 1.87511 0.00002 0.00000 -0.03653 -0.03677 1.83834 A51 1.76419 0.00018 0.00000 0.00553 0.00557 1.76976 A52 2.12429 0.00010 0.00000 -0.00063 -0.00029 2.12400 A53 2.13268 0.00014 0.00000 0.00143 0.00121 2.13389 A54 2.02578 -0.00024 0.00000 -0.00080 -0.00092 2.02486 A55 1.35549 0.00018 0.00000 0.01298 0.01289 1.36837 A56 1.71798 0.00000 0.00000 0.02279 0.02267 1.74066 D1 2.02464 0.00004 0.00000 -0.00061 -0.00066 2.02399 D2 -2.03731 0.00004 0.00000 -0.00054 -0.00058 -2.03789 D3 -0.00575 -0.00002 0.00000 -0.00078 -0.00087 -0.00662 D4 -2.02683 -0.00004 0.00000 0.00171 0.00170 -2.02513 D5 2.03532 0.00001 0.00000 0.00164 0.00162 2.03695 D6 0.00382 0.00006 0.00000 0.00150 0.00152 0.00534 D7 0.01140 0.00007 0.00000 0.00722 0.00752 0.01892 D8 -3.13446 -0.00011 0.00000 0.00398 0.00430 -3.13016 D9 -3.14076 0.00027 0.00000 0.00454 0.00437 -3.13639 D10 -0.00344 0.00009 0.00000 0.00130 0.00115 -0.00229 D11 -0.00902 0.00013 0.00000 0.05122 0.05179 0.04278 D12 3.12830 -0.00006 0.00000 0.04799 0.04857 -3.10631 D13 -0.65074 0.00018 0.00000 0.02927 0.02983 -0.62091 D14 2.50162 -0.00002 0.00000 0.03197 0.03301 2.53463 D15 -0.00038 -0.00009 0.00000 -0.00174 -0.00166 -0.00204 D16 3.13324 0.00006 0.00000 -0.00373 -0.00400 3.12924 D17 -3.12641 0.00014 0.00000 -0.07593 -0.07513 3.08164 D18 1.34369 0.00030 0.00000 -0.00901 -0.00891 1.33478 D19 -0.76970 0.00021 0.00000 -0.02077 -0.02062 -0.79032 D20 -2.91732 0.00040 0.00000 -0.00841 -0.00821 -2.92553 D21 -1.81311 0.00007 0.00000 0.06343 0.06311 -1.75000 D22 2.35668 -0.00002 0.00000 0.05166 0.05140 2.40808 D23 0.20906 0.00017 0.00000 0.06402 0.06382 0.27287 D24 -0.23963 -0.00004 0.00000 -0.06188 -0.06165 -0.30128 D25 0.42014 -0.00049 0.00000 -0.06100 -0.06109 0.35905 D26 2.90632 0.00015 0.00000 -0.05859 -0.05837 2.84795 D27 -2.71709 -0.00030 0.00000 -0.05771 -0.05782 -2.77491 D28 0.00576 -0.00004 0.00000 -0.00029 -0.00014 0.00562 D29 -3.13910 -0.00018 0.00000 -0.00273 -0.00255 3.14154 D30 2.30667 0.00021 0.00000 0.00808 0.00781 2.31448 D31 0.26272 0.00011 0.00000 -0.01036 -0.01012 0.25260 D32 -1.86771 0.00028 0.00000 0.00344 0.00356 -1.86415 D33 2.15309 -0.00010 0.00000 -0.01655 -0.01648 2.13661 D34 -0.34566 -0.00001 0.00000 0.00856 0.00856 -0.33710 D35 -0.56744 -0.00061 0.00000 0.02138 0.02122 -0.54622 D36 1.48501 -0.00065 0.00000 0.03340 0.03300 1.51801 D37 -2.79642 -0.00054 0.00000 0.02848 0.02835 -2.76807 D38 -2.49078 0.00006 0.00000 -0.00604 -0.00590 -2.49668 D39 -0.43833 0.00002 0.00000 0.00599 0.00588 -0.43245 D40 1.56343 0.00013 0.00000 0.00106 0.00123 1.56466 D41 -1.08622 0.00010 0.00000 0.03518 0.03530 -1.05092 D42 0.53898 0.00018 0.00000 -0.00127 -0.00127 0.53771 D43 -0.19327 0.00009 0.00000 -0.00342 -0.00344 -0.19672 D44 2.95368 0.00004 0.00000 -0.00441 -0.00442 2.94925 D45 2.93585 0.00009 0.00000 -0.00285 -0.00288 2.93297 D46 -0.20039 0.00004 0.00000 -0.00385 -0.00386 -0.20425 D47 -1.46410 0.00006 0.00000 0.01954 0.01952 -1.44459 D48 -1.65876 0.00009 0.00000 0.02714 0.02710 -1.63166 D49 -0.02943 0.00007 0.00000 -0.00087 -0.00089 -0.03032 D50 -3.13814 -0.00007 0.00000 -0.00108 -0.00108 -3.13921 D51 1.69066 0.00006 0.00000 0.01895 0.01893 1.70959 D52 1.49600 0.00009 0.00000 0.02655 0.02652 1.52252 D53 3.12533 0.00007 0.00000 -0.00147 -0.00147 3.12386 D54 0.01663 -0.00007 0.00000 -0.00168 -0.00166 0.01496 D55 1.97271 -0.00012 0.00000 -0.01285 -0.01282 1.95990 D56 -0.02606 0.00001 0.00000 -0.00012 -0.00012 -0.02618 D57 -3.12620 -0.00003 0.00000 -0.00094 -0.00093 -3.12713 D58 -1.17454 -0.00007 0.00000 -0.01180 -0.01178 -1.18632 D59 3.10987 0.00006 0.00000 0.00094 0.00092 3.11079 D60 0.00973 0.00002 0.00000 0.00012 0.00010 0.00984 D61 -1.11160 0.00023 0.00000 -0.01232 -0.01220 -1.12380 D62 1.04102 0.00014 0.00000 -0.01223 -0.01215 1.02887 D63 3.05367 0.00012 0.00000 -0.01173 -0.01164 3.04203 D64 0.41999 0.00005 0.00000 0.00765 0.00769 0.42768 D65 2.57261 -0.00003 0.00000 0.00774 0.00774 2.58036 D66 -1.69793 -0.00006 0.00000 0.00824 0.00825 -1.68967 D67 -2.76045 0.00009 0.00000 0.00842 0.00845 -2.75200 D68 -0.60783 0.00000 0.00000 0.00851 0.00851 -0.59932 D69 1.40482 -0.00003 0.00000 0.00901 0.00902 1.41384 D70 -0.58862 -0.00015 0.00000 -0.01110 -0.01104 -0.59966 D71 1.51984 -0.00011 0.00000 -0.01186 -0.01185 1.50799 D72 -2.74640 -0.00009 0.00000 -0.01101 -0.01100 -2.75740 D73 -2.75302 -0.00017 0.00000 -0.01075 -0.01076 -2.76378 D74 -0.64455 -0.00013 0.00000 -0.01151 -0.01158 -0.65613 D75 1.37239 -0.00011 0.00000 -0.01066 -0.01072 1.36167 D76 1.51190 0.00004 0.00000 -0.01126 -0.01123 1.50067 D77 -2.66282 0.00009 0.00000 -0.01201 -0.01205 -2.67486 D78 -0.64587 0.00011 0.00000 -0.01116 -0.01119 -0.65707 D79 -0.61669 -0.00013 0.00000 -0.00788 -0.00787 -0.62455 D80 1.57104 0.00026 0.00000 -0.00787 -0.00801 1.56302 D81 -2.65178 -0.00006 0.00000 -0.00813 -0.00818 -2.65996 D82 1.45420 0.00000 0.00000 0.01678 0.01663 1.47083 D83 1.57639 -0.00004 0.00000 0.02559 0.02534 1.60173 D84 0.42411 -0.00006 0.00000 0.00778 0.00783 0.43194 D85 -2.74846 0.00007 0.00000 0.00802 0.00805 -2.74042 D86 -0.66721 -0.00003 0.00000 0.01798 0.01778 -0.64943 D87 -0.54502 -0.00007 0.00000 0.02679 0.02649 -0.51853 D88 -1.69730 -0.00009 0.00000 0.00898 0.00898 -1.68832 D89 1.41331 0.00004 0.00000 0.00922 0.00920 1.42251 D90 -2.68054 -0.00003 0.00000 0.01700 0.01686 -2.66368 D91 -2.55835 -0.00007 0.00000 0.02580 0.02557 -2.53278 D92 2.57255 -0.00010 0.00000 0.00800 0.00806 2.58062 D93 -0.60002 0.00004 0.00000 0.00823 0.00828 -0.59174 D94 -1.70404 -0.00017 0.00000 -0.00354 -0.00366 -1.70770 D95 0.45729 0.00009 0.00000 -0.00602 -0.00630 0.45099 D96 2.52236 -0.00006 0.00000 -0.00492 -0.00513 2.51723 Item Value Threshold Converged? Maximum Force 0.001857 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.140855 0.001800 NO RMS Displacement 0.027360 0.001200 NO Predicted change in Energy=-4.766898D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.885673 -0.016872 -0.398969 2 6 0 1.683208 0.530109 -0.098775 3 6 0 1.718323 -0.740012 -0.535865 4 1 0 4.504043 -0.297765 0.463045 5 1 0 0.923496 1.228915 0.191394 6 1 0 0.996287 -1.494709 -0.760616 7 1 0 4.421459 0.309439 -1.299236 8 8 0 3.042655 -1.154285 -0.750633 9 8 0 2.981361 1.051898 0.011785 10 6 0 -1.382435 0.674675 1.427496 11 6 0 -1.237986 -0.762864 1.193678 12 6 0 -1.956049 -1.375580 0.240450 13 6 0 -2.954731 -0.630228 -0.599290 14 6 0 -2.653622 0.878784 -0.698053 15 6 0 -2.056457 1.444180 0.559133 16 1 0 -0.931355 1.074061 2.333095 17 1 0 -0.532588 -1.296494 1.826873 18 1 0 -1.881981 -2.443302 0.050414 19 1 0 -3.012666 -1.064311 -1.618074 20 1 0 -1.943326 1.061137 -1.532306 21 1 0 -2.178149 2.514486 0.705361 22 1 0 -3.579773 1.423784 -0.965336 23 1 0 -3.960371 -0.781018 -0.147882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289138 0.000000 3 C 2.288903 1.343684 0.000000 4 H 1.097429 2.993013 2.992263 0.000000 5 H 3.267262 1.072236 2.244399 3.901905 0.000000 6 H 3.265478 2.238254 1.068371 3.903124 2.886130 7 H 1.097282 2.997970 2.998505 1.865785 3.911925 8 O 1.458786 2.260575 1.404138 2.083817 3.325341 9 O 1.459030 1.403456 2.259674 2.084175 2.073259 10 C 5.618467 3.427619 3.933297 6.043710 2.674407 11 C 5.417094 3.446098 3.425143 5.806981 3.105440 12 C 6.031638 4.122004 3.808887 6.553169 3.882986 13 C 6.870769 4.807014 4.674774 7.541379 4.372899 14 C 6.607119 4.391902 4.664837 7.346059 3.702632 15 C 6.193669 3.905569 4.496519 6.788503 3.010265 16 H 5.644295 3.611899 4.306110 5.909530 2.837487 17 H 5.110072 3.457507 3.310409 5.312734 3.342554 18 H 6.273383 4.644783 4.025805 6.749436 4.623392 19 H 7.083109 5.186683 4.864012 7.837064 4.901677 20 H 6.035212 3.935575 4.200560 6.884519 3.349322 21 H 6.663126 4.415254 5.226365 7.253907 3.396625 22 H 7.624247 5.408193 5.739014 8.387615 4.653540 23 H 7.887165 5.794088 5.692081 8.500181 5.292173 6 7 8 9 10 6 H 0.000000 7 H 3.908564 0.000000 8 O 2.074515 2.084360 0.000000 9 O 3.319990 2.084204 2.335013 0.000000 10 C 3.892605 6.422901 5.260301 4.603179 0.000000 11 C 3.057259 6.276446 4.717780 4.742692 1.463576 12 C 3.119713 6.773665 5.100810 5.506629 2.437551 13 C 4.047702 7.468674 6.022141 6.200013 2.877976 14 C 4.354218 7.123366 6.048447 5.682154 2.485062 15 C 4.438248 6.834075 5.870984 5.082626 1.341826 16 H 4.459308 6.513916 5.501606 4.549541 1.087701 17 H 3.011950 6.074057 4.409776 4.599710 2.183404 18 H 3.137200 7.009458 5.153182 5.989158 3.444950 19 H 4.122157 7.566708 6.117799 6.562252 3.867456 20 H 3.971042 6.413257 5.511725 5.161090 3.037165 21 H 5.319753 7.241234 6.544968 5.407472 2.130620 22 H 5.431375 8.085355 7.109789 6.643911 3.333932 23 H 5.045122 8.530522 7.038822 7.181415 3.353596 11 12 13 14 15 11 C 0.000000 12 C 1.341521 0.000000 13 C 2.485869 1.502691 0.000000 14 C 2.877096 2.539597 1.541927 0.000000 15 C 2.437947 2.839486 2.540080 1.502263 0.000000 16 H 2.183251 3.380814 3.949372 3.491732 2.133022 17 H 1.087788 2.132892 3.492414 3.950427 3.382401 18 H 2.132054 1.087028 2.204574 3.491689 3.924506 19 H 3.338609 2.160426 1.108920 2.179672 3.456456 20 H 3.354917 3.013372 2.180406 1.110743 2.129234 21 H 3.444326 3.924039 3.492051 2.207072 1.087082 22 H 3.863514 3.453526 2.177988 1.107349 2.155206 23 H 3.035045 2.126409 1.112573 2.182940 3.012684 16 17 18 19 20 16 H 0.000000 17 H 2.456585 0.000000 18 H 4.299554 2.508352 0.000000 19 H 4.951387 4.251159 2.442114 0.000000 20 H 3.995694 4.339664 3.845758 2.380834 0.000000 21 H 2.505761 4.299911 5.009624 4.347707 2.678529 22 H 4.244534 4.947897 4.343801 2.634064 1.769442 23 H 4.332609 3.989369 2.668748 1.771966 3.062455 21 22 23 21 H 0.000000 22 H 2.438321 0.000000 23 H 3.842484 2.382066 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.766656 0.076753 -0.107906 2 6 0 1.531283 0.569373 -0.132083 3 6 0 1.641205 -0.768435 -0.192706 4 1 0 4.318884 0.077877 0.840458 5 1 0 0.729191 1.280412 -0.104463 6 1 0 0.963639 -1.592560 -0.248737 7 1 0 4.365836 0.169032 -1.022507 8 8 0 2.990772 -1.156045 -0.187087 9 8 0 2.799272 1.168579 -0.078746 10 6 0 -1.654344 0.969625 1.067981 11 6 0 -1.447484 -0.466919 1.256671 12 6 0 -2.064389 -1.355985 0.463785 13 6 0 -3.011309 -0.925159 -0.620563 14 6 0 -2.748692 0.511342 -1.115574 15 6 0 -2.276225 1.432705 -0.027153 16 1 0 -1.292933 1.626842 1.855726 17 1 0 -0.781785 -0.767026 2.062936 18 1 0 -1.942464 -2.429232 0.585870 19 1 0 -2.970611 -1.626388 -1.478658 20 1 0 -1.976875 0.492861 -1.914139 21 1 0 -2.441995 2.493829 -0.195329 22 1 0 -3.665247 0.911966 -1.590598 23 1 0 -4.046198 -0.997686 -0.218614 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2230050 0.4866073 0.4525642 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.9136923652 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000499 0.000539 -0.000724 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590709734050E-01 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 0.9984 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 -0.000041027 0.000050118 0.000007964 2 6 -0.000515834 0.002114188 0.001192798 3 6 -0.000687181 -0.000932739 -0.000740717 4 1 -0.000005897 0.000034415 -0.000039713 5 1 0.000652008 -0.000501023 -0.000408642 6 1 0.000338912 -0.000574118 -0.000026317 7 1 -0.000082940 -0.000028441 0.000005007 8 8 -0.000005559 0.000324457 0.000139069 9 8 0.000242457 -0.000471173 -0.000204797 10 6 0.000248959 0.000437102 0.000940148 11 6 0.000688656 -0.000616678 0.000718072 12 6 -0.001083765 -0.000419180 -0.001320790 13 6 0.000390457 0.000303931 -0.000198499 14 6 -0.000433625 -0.000764287 0.000445411 15 6 -0.000115434 0.000359928 -0.000816980 16 1 0.000034644 0.000084402 0.000129151 17 1 0.000070410 -0.000115072 0.000092639 18 1 -0.000062074 -0.000000458 -0.000112944 19 1 0.000335937 0.000380002 0.001001436 20 1 0.000349840 0.000309705 -0.000409078 21 1 -0.000323680 0.000045740 -0.000360102 22 1 -0.000054893 -0.000094980 0.000115895 23 1 0.000059631 0.000074160 -0.000149009 ------------------------------------------------------------------- Cartesian Forces: Max 0.002114188 RMS 0.000531260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001389961 RMS 0.000234387 Search for a saddle point. Step number 105 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 79 80 81 82 83 84 86 87 89 91 92 93 94 96 104 105 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00015 0.00006 0.00016 0.00099 0.00298 Eigenvalues --- 0.00553 0.00604 0.00802 0.00885 0.01050 Eigenvalues --- 0.01442 0.01472 0.01585 0.01646 0.01842 Eigenvalues --- 0.02151 0.02258 0.02397 0.02640 0.02860 Eigenvalues --- 0.03034 0.03289 0.03679 0.04011 0.04605 Eigenvalues --- 0.04737 0.05524 0.05616 0.05673 0.05801 Eigenvalues --- 0.06464 0.07261 0.08511 0.08621 0.08890 Eigenvalues --- 0.09970 0.10196 0.11272 0.13270 0.17796 Eigenvalues --- 0.20566 0.21463 0.22607 0.22931 0.23560 Eigenvalues --- 0.23926 0.25088 0.25354 0.26215 0.26475 Eigenvalues --- 0.26629 0.27604 0.28437 0.29249 0.30057 Eigenvalues --- 0.31658 0.32288 0.32734 0.39187 0.42109 Eigenvalues --- 0.58008 0.59005 0.67551 Eigenvectors required to have negative eigenvalues: R14 R12 R11 R8 D27 1 0.46838 0.38606 0.25053 0.24113 -0.21019 D25 D22 R13 D17 D13 1 -0.20182 0.19597 0.19333 -0.18574 0.17419 RFO step: Lambda0=1.501690162D-04 Lambda=-1.22106176D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.02964609 RMS(Int)= 0.00235428 Iteration 2 RMS(Cart)= 0.00201668 RMS(Int)= 0.00017118 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.00017116 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07384 -0.00004 0.00000 -0.00006 -0.00006 2.07378 R2 2.07356 -0.00005 0.00000 0.00006 0.00006 2.07363 R3 2.75671 -0.00009 0.00000 -0.00090 -0.00086 2.75585 R4 2.75717 -0.00017 0.00000 -0.00083 -0.00079 2.75638 R5 2.53920 0.00139 0.00000 0.00073 0.00079 2.53999 R6 2.02623 -0.00061 0.00000 -0.00306 -0.00280 2.02344 R7 2.65215 -0.00001 0.00000 0.00027 0.00026 2.65241 R8 7.38045 -0.00030 0.00000 0.07714 0.07701 7.45747 R9 2.01893 0.00008 0.00000 -0.00001 0.00000 2.01893 R10 2.65344 -0.00011 0.00000 0.00036 0.00033 2.65377 R11 5.68858 0.00033 0.00000 0.11217 0.11268 5.80125 R12 6.32930 -0.00001 0.00000 0.23535 0.23523 6.56453 R13 5.89540 0.00018 0.00000 0.04433 0.04414 5.93954 R14 7.78975 -0.00039 0.00000 0.07412 0.07416 7.86391 R15 2.76576 0.00089 0.00000 0.00159 0.00147 2.76723 R16 2.53568 0.00102 0.00000 0.00079 0.00066 2.53634 R17 2.05546 0.00015 0.00000 0.00003 0.00003 2.05549 R18 2.53511 0.00107 0.00000 0.00089 0.00092 2.53603 R19 2.05562 0.00016 0.00000 0.00004 0.00004 2.05566 R20 2.83967 -0.00030 0.00000 -0.00102 -0.00100 2.83868 R21 2.05419 0.00002 0.00000 0.00010 0.00010 2.05428 R22 2.91382 -0.00050 0.00000 -0.00111 -0.00115 2.91267 R23 2.09556 -0.00086 0.00000 -0.00134 -0.00120 2.09435 R24 2.10246 -0.00012 0.00000 0.00002 0.00002 2.10248 R25 2.83887 -0.00016 0.00000 -0.00048 -0.00053 2.83834 R26 2.09900 0.00054 0.00000 0.00152 0.00116 2.10016 R27 2.09259 -0.00003 0.00000 0.00028 0.00028 2.09287 R28 2.05429 0.00003 0.00000 0.00013 0.00013 2.05442 A1 2.03246 0.00002 0.00000 -0.00001 -0.00001 2.03245 A2 1.89169 0.00002 0.00000 0.00037 0.00036 1.89204 A3 1.89189 -0.00003 0.00000 0.00015 0.00014 1.89202 A4 1.89258 -0.00009 0.00000 -0.00005 -0.00006 1.89252 A5 1.89208 -0.00004 0.00000 0.00009 0.00009 1.89217 A6 1.85546 0.00012 0.00000 -0.00062 -0.00059 1.85487 A7 2.37834 -0.00007 0.00000 0.00219 0.00222 2.38057 A8 1.93145 -0.00021 0.00000 -0.00057 -0.00058 1.93087 A9 1.87659 -0.00019 0.00000 -0.02428 -0.02440 1.85219 A10 1.97332 0.00028 0.00000 -0.00161 -0.00163 1.97170 A11 2.47413 0.00040 0.00000 0.02446 0.02454 2.49867 A12 2.37243 0.00028 0.00000 0.00553 0.00528 2.37771 A13 1.93188 -0.00033 0.00000 -0.00078 -0.00074 1.93114 A14 1.97885 0.00005 0.00000 -0.00475 -0.00453 1.97432 A15 2.02032 -0.00009 0.00000 -0.01184 -0.01244 2.00788 A16 0.67474 0.00002 0.00000 -0.02331 -0.02301 0.65173 A17 2.14729 -0.00022 0.00000 0.01008 0.01008 2.15737 A18 2.24884 -0.00041 0.00000 0.03050 0.03016 2.27900 A19 0.54021 -0.00013 0.00000 -0.00783 -0.00775 0.53246 A20 1.85265 0.00025 0.00000 0.00105 0.00100 1.85365 A21 1.85332 0.00016 0.00000 0.00095 0.00092 1.85424 A22 2.10536 -0.00027 0.00000 -0.00007 -0.00027 2.10508 A23 2.04062 0.00017 0.00000 0.00012 0.00022 2.04085 A24 2.13714 0.00010 0.00000 -0.00006 0.00004 2.13718 A25 2.10516 -0.00032 0.00000 -0.00036 -0.00035 2.10481 A26 2.04075 0.00020 0.00000 0.00028 0.00027 2.04102 A27 2.13726 0.00012 0.00000 0.00008 0.00008 2.13734 A28 1.30664 -0.00006 0.00000 -0.02078 -0.02096 1.28568 A29 2.05846 -0.00003 0.00000 0.00760 0.00754 2.06600 A30 1.41204 0.00008 0.00000 0.01492 0.01504 1.42708 A31 2.12500 0.00003 0.00000 0.00049 0.00064 2.12564 A32 2.13693 -0.00004 0.00000 0.00060 0.00058 2.13751 A33 2.02060 0.00001 0.00000 -0.00109 -0.00122 2.01939 A34 1.97299 0.00032 0.00000 0.00238 0.00220 1.97518 A35 1.93260 -0.00008 0.00000 -0.00169 -0.00156 1.93104 A36 1.88258 -0.00001 0.00000 0.00000 0.00000 1.88258 A37 1.91181 -0.00017 0.00000 0.00017 0.00010 1.91191 A38 1.91255 -0.00010 0.00000 -0.00076 -0.00064 1.91191 A39 1.84676 0.00001 0.00000 -0.00029 -0.00027 1.84650 A40 1.97398 0.00022 0.00000 0.00113 0.00111 1.97510 A41 1.91097 -0.00003 0.00000 0.00095 0.00095 1.91192 A42 1.91112 -0.00010 0.00000 -0.00100 -0.00095 1.91017 A43 1.88868 -0.00007 0.00000 0.00013 0.00005 1.88873 A44 1.92754 -0.00009 0.00000 -0.00093 -0.00085 1.92669 A45 1.84705 0.00007 0.00000 -0.00035 -0.00038 1.84667 A46 1.04004 0.00007 0.00000 -0.02576 -0.02562 1.01443 A47 1.72295 0.00001 0.00000 0.03300 0.03286 1.75581 A48 1.93936 0.00009 0.00000 -0.00718 -0.00719 1.93217 A49 1.09369 0.00004 0.00000 -0.02535 -0.02517 1.06852 A50 1.83834 0.00001 0.00000 0.03902 0.03884 1.87718 A51 1.76976 0.00012 0.00000 -0.01153 -0.01143 1.75833 A52 2.12400 0.00004 0.00000 0.00093 0.00118 2.12518 A53 2.13389 0.00011 0.00000 0.00113 0.00086 2.13475 A54 2.02486 -0.00015 0.00000 -0.00201 -0.00200 2.02287 A55 1.36837 0.00015 0.00000 -0.00741 -0.00758 1.36079 A56 1.74066 -0.00001 0.00000 -0.01910 -0.01916 1.72150 D1 2.02399 0.00004 0.00000 0.00241 0.00242 2.02641 D2 -2.03789 0.00002 0.00000 0.00261 0.00261 -2.03528 D3 -0.00662 0.00000 0.00000 0.00237 0.00238 -0.00424 D4 -2.02513 -0.00004 0.00000 -0.00260 -0.00261 -2.02774 D5 2.03695 -0.00003 0.00000 -0.00276 -0.00275 2.03419 D6 0.00534 0.00003 0.00000 -0.00242 -0.00242 0.00291 D7 0.01892 0.00001 0.00000 -0.00071 -0.00123 0.01769 D8 -3.13016 -0.00010 0.00000 -0.00104 -0.00151 -3.13167 D9 -3.13639 0.00018 0.00000 0.00024 0.00022 -3.13618 D10 -0.00229 0.00007 0.00000 -0.00009 -0.00007 -0.00236 D11 0.04278 0.00006 0.00000 0.00681 0.00672 0.04950 D12 -3.10631 -0.00005 0.00000 0.00649 0.00644 -3.09987 D13 -0.62091 0.00010 0.00000 0.04609 0.04561 -0.57530 D14 2.53463 -0.00007 0.00000 0.04511 0.04413 2.57877 D15 -0.00204 -0.00006 0.00000 0.00160 0.00159 -0.00045 D16 3.12924 0.00006 0.00000 0.00235 0.00271 3.13195 D17 3.08164 0.00009 0.00000 -0.01077 -0.01117 3.07047 D18 1.33478 0.00019 0.00000 0.01979 0.01945 1.35423 D19 -0.79032 0.00016 0.00000 0.03363 0.03358 -0.75674 D20 -2.92553 0.00029 0.00000 0.02072 0.02060 -2.90493 D21 -1.75000 0.00004 0.00000 0.03151 0.03148 -1.71852 D22 2.40808 0.00001 0.00000 0.04535 0.04561 2.45369 D23 0.27287 0.00014 0.00000 0.03244 0.03263 0.30550 D24 -0.30128 0.00001 0.00000 -0.03409 -0.03405 -0.33533 D25 0.35905 -0.00026 0.00000 -0.03865 -0.03901 0.32004 D26 2.84795 0.00013 0.00000 -0.03376 -0.03378 2.81417 D27 -2.77491 -0.00015 0.00000 -0.03833 -0.03873 -2.81364 D28 0.00562 -0.00004 0.00000 -0.00147 -0.00149 0.00413 D29 3.14154 -0.00013 0.00000 -0.00167 -0.00166 3.13988 D30 2.31448 0.00014 0.00000 -0.01155 -0.01173 2.30276 D31 0.25260 0.00010 0.00000 0.00544 0.00567 0.25827 D32 -1.86415 0.00021 0.00000 -0.00292 -0.00271 -1.86686 D33 2.13661 -0.00008 0.00000 -0.02312 -0.02268 2.11393 D34 -0.33710 -0.00002 0.00000 -0.00217 -0.00225 -0.33935 D35 -0.54622 -0.00043 0.00000 0.04629 0.04617 -0.50006 D36 1.51801 -0.00043 0.00000 0.03719 0.03707 1.55508 D37 -2.76807 -0.00038 0.00000 0.04405 0.04407 -2.72400 D38 -2.49668 0.00003 0.00000 0.00274 0.00274 -2.49394 D39 -0.43245 0.00003 0.00000 -0.00636 -0.00636 -0.43880 D40 1.56466 0.00008 0.00000 0.00050 0.00065 1.56531 D41 -1.05092 0.00002 0.00000 0.04229 0.04262 -1.00830 D42 0.53771 0.00013 0.00000 0.00689 0.00687 0.54458 D43 -0.19672 0.00006 0.00000 0.00287 0.00290 -0.19382 D44 2.94925 0.00003 0.00000 0.00337 0.00333 2.95258 D45 2.93297 0.00006 0.00000 0.00219 0.00222 2.93519 D46 -0.20425 0.00002 0.00000 0.00269 0.00265 -0.20159 D47 -1.44459 0.00004 0.00000 -0.02541 -0.02541 -1.47000 D48 -1.63166 0.00006 0.00000 -0.03364 -0.03367 -1.66533 D49 -0.03032 0.00007 0.00000 0.00045 0.00048 -0.02984 D50 -3.13921 -0.00006 0.00000 -0.00107 -0.00105 -3.14027 D51 1.70959 0.00004 0.00000 -0.02470 -0.02470 1.68489 D52 1.52252 0.00006 0.00000 -0.03292 -0.03296 1.48956 D53 3.12386 0.00008 0.00000 0.00117 0.00119 3.12505 D54 0.01496 -0.00006 0.00000 -0.00035 -0.00034 0.01462 D55 1.95990 -0.00009 0.00000 -0.00241 -0.00254 1.95736 D56 -0.02618 -0.00001 0.00000 0.00024 0.00020 -0.02598 D57 -3.12713 -0.00001 0.00000 0.00030 0.00017 -3.12696 D58 -1.18632 -0.00005 0.00000 -0.00293 -0.00299 -1.18931 D59 3.11079 0.00002 0.00000 -0.00028 -0.00025 3.11054 D60 0.00984 0.00002 0.00000 -0.00023 -0.00028 0.00956 D61 -1.12380 0.00013 0.00000 0.01632 0.01651 -1.10729 D62 1.02887 0.00009 0.00000 0.01701 0.01707 1.04594 D63 3.04203 0.00005 0.00000 0.01576 0.01592 3.05795 D64 0.42768 0.00004 0.00000 -0.00551 -0.00553 0.42214 D65 2.58036 0.00000 0.00000 -0.00482 -0.00498 2.57538 D66 -1.68967 -0.00003 0.00000 -0.00607 -0.00613 -1.69580 D67 -2.75200 0.00004 0.00000 -0.00553 -0.00548 -2.75748 D68 -0.59932 0.00000 0.00000 -0.00484 -0.00492 -0.60424 D69 1.41384 -0.00003 0.00000 -0.00609 -0.00607 1.40776 D70 -0.59966 -0.00009 0.00000 0.00795 0.00808 -0.59158 D71 1.50799 -0.00006 0.00000 0.00954 0.00956 1.51755 D72 -2.75740 -0.00005 0.00000 0.00909 0.00910 -2.74830 D73 -2.76378 -0.00010 0.00000 0.00831 0.00846 -2.75532 D74 -0.65613 -0.00007 0.00000 0.00990 0.00994 -0.64619 D75 1.36167 -0.00006 0.00000 0.00946 0.00948 1.37115 D76 1.50067 0.00004 0.00000 0.00898 0.00909 1.50976 D77 -2.67486 0.00008 0.00000 0.01058 0.01056 -2.66430 D78 -0.65707 0.00009 0.00000 0.01013 0.01011 -0.64696 D79 -0.62455 -0.00008 0.00000 -0.00413 -0.00406 -0.62862 D80 1.56302 0.00016 0.00000 -0.00215 -0.00228 1.56075 D81 -2.65996 -0.00004 0.00000 -0.00311 -0.00313 -2.66308 D82 1.47083 0.00002 0.00000 -0.01621 -0.01642 1.45441 D83 1.60173 -0.00001 0.00000 -0.01419 -0.01445 1.58728 D84 0.43194 -0.00007 0.00000 -0.00605 -0.00610 0.42584 D85 -2.74042 0.00007 0.00000 -0.00457 -0.00461 -2.74503 D86 -0.64943 -0.00004 0.00000 -0.01825 -0.01837 -0.66780 D87 -0.51853 -0.00007 0.00000 -0.01622 -0.01640 -0.53493 D88 -1.68832 -0.00012 0.00000 -0.00808 -0.00805 -1.69637 D89 1.42251 0.00001 0.00000 -0.00660 -0.00656 1.41595 D90 -2.66368 -0.00003 0.00000 -0.01740 -0.01749 -2.68117 D91 -2.53278 -0.00006 0.00000 -0.01537 -0.01552 -2.54830 D92 2.58062 -0.00011 0.00000 -0.00724 -0.00717 2.57345 D93 -0.59174 0.00002 0.00000 -0.00575 -0.00568 -0.59742 D94 -1.70770 -0.00012 0.00000 -0.00354 -0.00357 -1.71127 D95 0.45099 0.00009 0.00000 -0.00146 -0.00156 0.44943 D96 2.51723 -0.00002 0.00000 -0.00266 -0.00272 2.51451 Item Value Threshold Converged? Maximum Force 0.001390 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.139084 0.001800 NO RMS Displacement 0.031172 0.001200 NO Predicted change in Energy= 1.218719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.914504 -0.036624 -0.373997 2 6 0 1.719841 0.549777 -0.087074 3 6 0 1.734057 -0.713281 -0.546531 4 1 0 4.519268 -0.344715 0.488341 5 1 0 0.973939 1.259909 0.205948 6 1 0 1.003490 -1.452322 -0.794546 7 1 0 4.464875 0.294824 -1.263568 8 8 0 3.052574 -1.150136 -0.753335 9 8 0 3.027453 1.041873 0.047353 10 6 0 -1.371532 0.680960 1.398420 11 6 0 -1.227246 -0.757811 1.167230 12 6 0 -1.965790 -1.377036 0.233366 13 6 0 -2.986301 -0.639492 -0.585829 14 6 0 -2.700410 0.871221 -0.693876 15 6 0 -2.071714 1.443615 0.544295 16 1 0 -0.898970 1.086465 2.290260 17 1 0 -0.505497 -1.286499 1.786016 18 1 0 -1.893093 -2.445296 0.045539 19 1 0 -3.061522 -1.076184 -1.601670 20 1 0 -2.016926 1.060005 -1.549633 21 1 0 -2.195441 2.514054 0.688354 22 1 0 -3.639106 1.407883 -0.933444 23 1 0 -3.981437 -0.797160 -0.113931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289702 0.000000 3 C 2.289537 1.344105 0.000000 4 H 1.097400 2.994664 2.994028 0.000000 5 H 3.265617 1.070756 2.244433 3.901785 0.000000 6 H 3.264210 2.240999 1.068374 3.902985 2.891031 7 H 1.097316 2.997390 2.997963 1.865785 3.908644 8 O 1.458331 2.260484 1.404314 2.083663 3.324043 9 O 1.458612 1.403594 2.259676 2.083893 2.071138 10 C 5.621260 3.432272 3.920641 6.048288 2.694143 11 C 5.416003 3.459536 3.421736 5.801204 3.136953 12 C 6.061638 4.171232 3.838969 6.571658 3.949207 13 C 6.930327 4.879640 4.721098 7.587773 4.462973 14 C 6.684579 4.473271 4.711354 7.416191 3.802841 15 C 6.234515 3.946323 4.508436 6.829517 3.069891 16 H 5.615080 3.577419 4.268407 5.886637 2.807531 17 H 5.075850 3.439841 3.284046 5.274389 3.342086 18 H 6.301261 4.694821 4.062837 6.762166 4.687659 19 H 7.159107 5.272494 4.923677 7.897568 5.000976 20 H 6.145452 4.045101 4.268563 6.989164 3.473802 21 H 6.705668 4.448495 5.232742 7.300678 3.442465 22 H 7.710811 5.492814 5.789639 8.464759 4.753977 23 H 7.936746 5.858288 5.732456 8.534016 5.374905 6 7 8 9 10 6 H 0.000000 7 H 3.905597 0.000000 8 O 2.071656 2.083949 0.000000 9 O 3.320577 2.083933 2.333803 0.000000 10 C 3.873077 6.426424 5.249350 4.615919 0.000000 11 C 3.050753 6.278301 4.707371 4.753467 1.464354 12 C 3.143071 6.810975 5.119476 5.551414 2.438410 13 C 4.077093 7.540046 6.062740 6.276396 2.878944 14 C 4.373541 7.210970 6.098052 5.778145 2.485924 15 C 4.431233 6.878596 5.888099 5.139052 1.342173 16 H 4.425022 6.482841 5.466311 4.522103 1.087717 17 H 2.993967 6.041948 4.373416 4.574494 2.184295 18 H 3.175206 7.045976 5.174482 6.030931 3.446127 19 H 4.161400 7.657717 6.173112 6.654402 3.865769 20 H 4.000607 6.533076 5.587365 5.291168 3.041583 21 H 5.307004 7.286618 6.560977 5.464140 2.131491 22 H 5.454701 8.186721 7.166204 6.748255 3.332852 23 H 5.073654 8.593851 7.071827 7.247938 3.359115 11 12 13 14 15 11 C 0.000000 12 C 1.342009 0.000000 13 C 2.486260 1.502163 0.000000 14 C 2.878831 2.540492 1.541317 0.000000 15 C 2.438740 2.839713 2.540272 1.501985 0.000000 16 H 2.184106 3.381976 3.950667 3.492361 2.133373 17 H 1.087810 2.133396 3.492658 3.952627 3.383553 18 H 2.132872 1.087080 2.203328 3.492531 3.924830 19 H 3.336576 2.158355 1.108283 2.178733 3.454602 20 H 3.362944 3.020077 2.181031 1.111356 2.129482 21 H 3.445552 3.924326 3.491970 2.205551 1.087153 22 H 3.862658 3.452130 2.176863 1.107497 2.154462 23 H 3.037843 2.125959 1.112584 2.181940 3.016849 16 17 18 19 20 16 H 0.000000 17 H 2.457650 0.000000 18 H 4.301208 2.509480 0.000000 19 H 4.949829 4.248990 2.439876 0.000000 20 H 3.999414 4.349374 3.853186 2.378485 0.000000 21 H 2.506981 4.301742 5.009967 4.345586 2.674830 22 H 4.243103 4.947188 4.342114 2.636422 1.769796 23 H 4.339330 3.991418 2.665138 1.771289 3.060981 21 22 23 21 H 0.000000 22 H 2.436803 0.000000 23 H 3.846763 2.377185 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.788850 0.053489 -0.101134 2 6 0 1.562457 0.586926 -0.137957 3 6 0 1.648803 -0.752146 -0.215725 4 1 0 4.334167 0.032218 0.850950 5 1 0 0.775834 1.312823 -0.109385 6 1 0 0.961345 -1.566609 -0.289714 7 1 0 4.396165 0.147013 -1.010268 8 8 0 2.991497 -1.163354 -0.202377 9 8 0 2.840943 1.161489 -0.064276 10 6 0 -1.636592 0.978343 1.042454 11 6 0 -1.433066 -0.458056 1.241625 12 6 0 -2.079175 -1.351976 0.477139 13 6 0 -3.054665 -0.927845 -0.583533 14 6 0 -2.805459 0.503032 -1.099426 15 6 0 -2.290883 1.432621 -0.037806 16 1 0 -1.246098 1.642399 1.810355 17 1 0 -0.745985 -0.753647 2.031483 18 1 0 -1.961132 -2.424760 0.607302 19 1 0 -3.038712 -1.637018 -1.435068 20 1 0 -2.063927 0.476085 -1.926780 21 1 0 -2.456478 2.492580 -0.213781 22 1 0 -3.738172 0.902625 -1.543185 23 1 0 -4.078152 -0.995113 -0.152497 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2466202 0.4799771 0.4460098 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.3682172078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002145 -0.001998 0.001211 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590506648030E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 0.9984 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 -0.000002232 0.000042182 0.000005955 2 6 -0.000081590 0.001148488 0.000820280 3 6 -0.000324863 -0.000588421 -0.000672976 4 1 0.000006657 0.000022213 -0.000020100 5 1 0.000080471 -0.000211601 -0.000230478 6 1 0.000015702 -0.000325893 0.000096587 7 1 -0.000039404 -0.000013493 -0.000001584 8 8 -0.000000205 0.000120979 0.000073705 9 8 0.000192682 -0.000188108 -0.000124300 10 6 0.000069179 0.000153580 0.000448829 11 6 0.000297849 -0.000321146 0.000319973 12 6 -0.000539376 -0.000166364 -0.000612703 13 6 0.000163366 0.000202953 -0.000132242 14 6 -0.000240489 -0.000480595 0.000175419 15 6 0.000081160 0.000131718 -0.000401168 16 1 0.000011720 0.000030068 0.000060087 17 1 0.000030058 -0.000053419 0.000043245 18 1 0.000039247 0.000008647 -0.000022793 19 1 0.000264892 0.000273917 0.000596938 20 1 0.000180567 0.000204931 -0.000165126 21 1 -0.000196390 0.000019779 -0.000232433 22 1 -0.000021075 -0.000042615 0.000073753 23 1 0.000012073 0.000032200 -0.000098870 ------------------------------------------------------------------- Cartesian Forces: Max 0.001148488 RMS 0.000289208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000874662 RMS 0.000124313 Search for a saddle point. Step number 106 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 78 79 80 81 83 86 91 92 93 94 96 99 102 104 105 106 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00013 0.00005 0.00016 0.00082 0.00292 Eigenvalues --- 0.00551 0.00600 0.00796 0.00885 0.01051 Eigenvalues --- 0.01439 0.01469 0.01582 0.01645 0.01850 Eigenvalues --- 0.02151 0.02260 0.02404 0.02638 0.02880 Eigenvalues --- 0.03040 0.03291 0.03660 0.04001 0.04607 Eigenvalues --- 0.04744 0.05517 0.05617 0.05672 0.05800 Eigenvalues --- 0.06413 0.07260 0.08509 0.08611 0.08890 Eigenvalues --- 0.09962 0.10194 0.11277 0.13349 0.17955 Eigenvalues --- 0.20532 0.21484 0.22600 0.22938 0.23538 Eigenvalues --- 0.23926 0.25089 0.25359 0.26212 0.26475 Eigenvalues --- 0.26625 0.27599 0.28442 0.29222 0.30052 Eigenvalues --- 0.31599 0.32290 0.32743 0.39200 0.42113 Eigenvalues --- 0.57937 0.59026 0.67513 Eigenvectors required to have negative eigenvalues: R12 D22 D26 D27 D21 1 -0.32372 -0.26213 0.23901 0.23831 -0.23200 D23 D37 D13 D24 D25 1 -0.23115 -0.23010 -0.22602 0.21906 0.21835 RFO step: Lambda0=1.001463019D-04 Lambda=-1.03044266D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.04275216 RMS(Int)= 0.00313029 Iteration 2 RMS(Cart)= 0.00395832 RMS(Int)= 0.00070308 Iteration 3 RMS(Cart)= 0.00001234 RMS(Int)= 0.00070304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07378 -0.00002 0.00000 -0.00003 -0.00003 2.07375 R2 2.07363 -0.00002 0.00000 0.00004 0.00004 2.07367 R3 2.75585 0.00002 0.00000 0.00048 0.00069 2.75654 R4 2.75638 -0.00005 0.00000 0.00037 0.00056 2.75694 R5 2.53999 0.00087 0.00000 -0.00067 -0.00025 2.53974 R6 2.02344 -0.00019 0.00000 -0.00063 0.00098 2.02442 R7 2.65241 0.00007 0.00000 0.00028 0.00018 2.65259 R8 7.45747 -0.00008 0.00000 -0.03965 -0.04111 7.41636 R9 2.01893 0.00008 0.00000 0.00063 0.00126 2.02019 R10 2.65377 -0.00004 0.00000 -0.00061 -0.00068 2.65309 R11 5.80125 0.00009 0.00000 0.02140 0.02298 5.82423 R12 6.56453 -0.00004 0.00000 0.07788 0.07782 6.64236 R13 5.93954 0.00008 0.00000 -0.04759 -0.04768 5.89186 R14 7.86391 -0.00025 0.00000 -0.21985 -0.21971 7.64420 R15 2.76723 0.00039 0.00000 -0.00121 -0.00139 2.76584 R16 2.53634 0.00048 0.00000 -0.00028 -0.00035 2.53599 R17 2.05549 0.00007 0.00000 -0.00012 -0.00012 2.05536 R18 2.53603 0.00043 0.00000 -0.00091 -0.00101 2.53502 R19 2.05566 0.00007 0.00000 0.00004 0.00004 2.05570 R20 2.83868 -0.00013 0.00000 -0.00003 0.00020 2.83888 R21 2.05428 0.00000 0.00000 -0.00007 -0.00007 2.05421 R22 2.91267 -0.00035 0.00000 0.00136 0.00056 2.91323 R23 2.09435 -0.00054 0.00000 -0.00143 -0.00150 2.09285 R24 2.10248 -0.00006 0.00000 -0.00004 -0.00004 2.10244 R25 2.83834 -0.00011 0.00000 0.00092 0.00084 2.83918 R26 2.10016 0.00024 0.00000 0.00027 -0.00060 2.09956 R27 2.09287 -0.00002 0.00000 -0.00018 -0.00018 2.09268 R28 2.05442 0.00001 0.00000 -0.00019 -0.00019 2.05423 A1 2.03245 0.00001 0.00000 -0.00004 -0.00004 2.03241 A2 1.89204 0.00001 0.00000 0.00019 0.00005 1.89209 A3 1.89202 -0.00003 0.00000 0.00013 0.00008 1.89210 A4 1.89252 -0.00006 0.00000 -0.00037 -0.00031 1.89221 A5 1.89217 -0.00002 0.00000 -0.00015 -0.00019 1.89198 A6 1.85487 0.00010 0.00000 0.00027 0.00047 1.85534 A7 2.38057 -0.00010 0.00000 -0.00228 -0.00217 2.37839 A8 1.93087 -0.00011 0.00000 -0.00039 -0.00025 1.93062 A9 1.85219 -0.00012 0.00000 -0.04767 -0.04900 1.80319 A10 1.97170 0.00021 0.00000 0.00270 0.00245 1.97415 A11 2.49867 0.00024 0.00000 0.04772 0.04884 2.54752 A12 2.37771 0.00010 0.00000 -0.00419 -0.00490 2.37281 A13 1.93114 -0.00019 0.00000 0.00117 0.00114 1.93227 A14 1.97432 0.00009 0.00000 0.00306 0.00378 1.97810 A15 2.00788 -0.00001 0.00000 -0.07161 -0.07276 1.93512 A16 0.65173 0.00000 0.00000 -0.00721 -0.00742 0.64430 A17 2.15737 -0.00008 0.00000 0.02918 0.02711 2.18449 A18 2.27900 -0.00019 0.00000 0.08900 0.08948 2.36849 A19 0.53246 -0.00007 0.00000 0.02336 0.02320 0.55567 A20 1.85365 0.00013 0.00000 -0.00079 -0.00091 1.85274 A21 1.85424 0.00006 0.00000 -0.00025 -0.00044 1.85380 A22 2.10508 -0.00013 0.00000 -0.00003 -0.00017 2.10491 A23 2.04085 0.00008 0.00000 0.00006 0.00014 2.04098 A24 2.13718 0.00006 0.00000 -0.00003 0.00004 2.13722 A25 2.10481 -0.00017 0.00000 -0.00006 0.00018 2.10499 A26 2.04102 0.00010 0.00000 0.00015 0.00003 2.04105 A27 2.13734 0.00006 0.00000 -0.00009 -0.00021 2.13713 A28 1.28568 0.00000 0.00000 0.02123 0.02035 1.30603 A29 2.06600 -0.00003 0.00000 -0.07419 -0.07397 1.99203 A30 1.42708 0.00000 0.00000 0.04466 0.04570 1.47278 A31 2.12564 0.00001 0.00000 0.00008 0.00021 2.12585 A32 2.13751 -0.00006 0.00000 -0.00014 -0.00122 2.13629 A33 2.01939 0.00004 0.00000 0.00006 0.00102 2.02041 A34 1.97518 0.00017 0.00000 -0.00138 -0.00191 1.97328 A35 1.93104 -0.00004 0.00000 -0.00101 -0.00045 1.93059 A36 1.88258 0.00000 0.00000 0.00083 0.00061 1.88319 A37 1.91191 -0.00010 0.00000 0.00262 0.00198 1.91389 A38 1.91191 -0.00005 0.00000 -0.00057 0.00010 1.91201 A39 1.84650 0.00000 0.00000 -0.00048 -0.00025 1.84625 A40 1.97510 0.00008 0.00000 -0.00151 -0.00063 1.97446 A41 1.91192 0.00002 0.00000 0.00219 0.00132 1.91324 A42 1.91017 -0.00005 0.00000 0.00001 0.00018 1.91035 A43 1.88873 -0.00005 0.00000 -0.00105 -0.00130 1.88743 A44 1.92669 -0.00004 0.00000 0.00077 0.00054 1.92724 A45 1.84667 0.00003 0.00000 -0.00029 -0.00007 1.84660 A46 1.01443 0.00005 0.00000 0.01420 0.01446 1.02889 A47 1.75581 0.00003 0.00000 0.00699 0.00625 1.76205 A48 1.93217 0.00005 0.00000 -0.02169 -0.02134 1.91083 A49 1.06852 0.00004 0.00000 0.00851 0.00843 1.07694 A50 1.87718 0.00002 0.00000 0.02470 0.02421 1.90139 A51 1.75833 0.00006 0.00000 -0.03237 -0.03179 1.72654 A52 2.12518 0.00003 0.00000 -0.00030 -0.00060 2.12457 A53 2.13475 0.00009 0.00000 -0.00092 -0.00058 2.13417 A54 2.02287 -0.00012 0.00000 0.00122 0.00118 2.02405 A55 1.36079 0.00010 0.00000 0.01153 0.00983 1.37062 A56 1.72150 0.00000 0.00000 -0.00016 0.00005 1.72154 D1 2.02641 0.00003 0.00000 0.00176 0.00175 2.02816 D2 -2.03528 0.00001 0.00000 0.00159 0.00152 -2.03375 D3 -0.00424 0.00001 0.00000 0.00137 0.00140 -0.00284 D4 -2.02774 -0.00003 0.00000 -0.00048 -0.00061 -2.02835 D5 2.03419 -0.00001 0.00000 -0.00042 -0.00049 2.03370 D6 0.00291 0.00002 0.00000 -0.00005 -0.00028 0.00264 D7 0.01769 -0.00003 0.00000 -0.00914 -0.01121 0.00648 D8 -3.13167 -0.00005 0.00000 -0.00166 -0.00298 -3.13465 D9 -3.13618 0.00007 0.00000 -0.00514 -0.00624 3.14077 D10 -0.00236 0.00005 0.00000 0.00234 0.00199 -0.00036 D11 0.04950 0.00000 0.00000 -0.00168 -0.00254 0.04696 D12 -3.09987 -0.00003 0.00000 0.00580 0.00569 -3.09417 D13 -0.57530 0.00004 0.00000 0.07167 0.06951 -0.50580 D14 2.57877 -0.00006 0.00000 0.06763 0.06447 2.64323 D15 -0.00045 -0.00004 0.00000 -0.00137 -0.00102 -0.00147 D16 3.13195 0.00003 0.00000 0.00159 0.00268 3.13463 D17 3.07047 0.00005 0.00000 -0.01242 -0.01349 3.05698 D18 1.35423 0.00008 0.00000 0.06801 0.06677 1.42100 D19 -0.75674 0.00007 0.00000 0.07486 0.07329 -0.68346 D20 -2.90493 0.00017 0.00000 0.07960 0.07832 -2.82661 D21 -1.71852 -0.00001 0.00000 0.07783 0.07788 -1.64064 D22 2.45369 -0.00002 0.00000 0.08468 0.08440 2.53809 D23 0.30550 0.00008 0.00000 0.08942 0.08943 0.39494 D24 -0.33533 0.00003 0.00000 -0.09346 -0.09300 -0.42833 D25 0.32004 -0.00009 0.00000 -0.04903 -0.05024 0.26980 D26 2.81417 0.00006 0.00000 -0.10107 -0.10138 2.71279 D27 -2.81364 -0.00007 0.00000 -0.05663 -0.05862 -2.87226 D28 0.00413 -0.00003 0.00000 -0.00228 -0.00209 0.00204 D29 3.13988 -0.00005 0.00000 0.00331 0.00410 -3.13920 D30 2.30276 0.00008 0.00000 -0.02286 -0.02243 2.28033 D31 0.25827 0.00005 0.00000 -0.01190 -0.01182 0.24645 D32 -1.86686 0.00014 0.00000 -0.00779 -0.00729 -1.87415 D33 2.11393 -0.00003 0.00000 0.02235 0.02344 2.13737 D34 -0.33935 -0.00001 0.00000 0.01860 0.01825 -0.32111 D35 -0.50006 -0.00022 0.00000 0.11512 0.11602 -0.38403 D36 1.55508 -0.00021 0.00000 0.12838 0.12873 1.68381 D37 -2.72400 -0.00016 0.00000 0.14533 0.14489 -2.57911 D38 -2.49394 0.00002 0.00000 -0.01383 -0.01386 -2.50779 D39 -0.43880 0.00004 0.00000 -0.00056 -0.00114 -0.43995 D40 1.56531 0.00009 0.00000 0.01638 0.01501 1.58032 D41 -1.00830 -0.00002 0.00000 0.09259 0.09295 -0.91535 D42 0.54458 0.00007 0.00000 0.02391 0.02343 0.56800 D43 -0.19382 0.00002 0.00000 -0.00352 -0.00298 -0.19680 D44 2.95258 0.00001 0.00000 -0.00428 -0.00442 2.94816 D45 2.93519 0.00002 0.00000 -0.00365 -0.00278 2.93242 D46 -0.20159 0.00000 0.00000 -0.00441 -0.00422 -0.20581 D47 -1.47000 0.00000 0.00000 -0.01866 -0.01771 -1.48771 D48 -1.66533 0.00002 0.00000 -0.03562 -0.03472 -1.70005 D49 -0.02984 0.00006 0.00000 0.00118 0.00132 -0.02852 D50 -3.14027 -0.00004 0.00000 0.00109 0.00149 -3.13878 D51 1.68489 0.00001 0.00000 -0.01853 -0.01793 1.66696 D52 1.48956 0.00002 0.00000 -0.03549 -0.03493 1.45462 D53 3.12505 0.00006 0.00000 0.00131 0.00110 3.12615 D54 0.01462 -0.00004 0.00000 0.00122 0.00128 0.01590 D55 1.95736 -0.00004 0.00000 -0.07524 -0.07593 1.88143 D56 -0.02598 -0.00001 0.00000 0.00049 -0.00008 -0.02606 D57 -3.12696 -0.00001 0.00000 0.00037 -0.00047 -3.12743 D58 -1.18931 -0.00003 0.00000 -0.07443 -0.07441 -1.26372 D59 3.11054 0.00000 0.00000 0.00129 0.00144 3.11198 D60 0.00956 0.00000 0.00000 0.00117 0.00105 0.01061 D61 -1.10729 0.00005 0.00000 0.02111 0.02221 -1.08508 D62 1.04594 0.00002 0.00000 0.02278 0.02307 1.06901 D63 3.05795 0.00000 0.00000 0.02213 0.02288 3.08082 D64 0.42214 0.00004 0.00000 0.00406 0.00396 0.42611 D65 2.57538 0.00001 0.00000 0.00572 0.00483 2.58020 D66 -1.69580 -0.00001 0.00000 0.00508 0.00463 -1.69117 D67 -2.75748 0.00004 0.00000 0.00417 0.00428 -2.75319 D68 -0.60424 0.00001 0.00000 0.00583 0.00515 -0.59910 D69 1.40776 -0.00001 0.00000 0.00519 0.00495 1.41271 D70 -0.59158 -0.00005 0.00000 -0.00546 -0.00499 -0.59657 D71 1.51755 -0.00004 0.00000 -0.00626 -0.00614 1.51141 D72 -2.74830 -0.00002 0.00000 -0.00538 -0.00538 -2.75368 D73 -2.75532 -0.00005 0.00000 -0.00513 -0.00454 -2.75985 D74 -0.64619 -0.00004 0.00000 -0.00594 -0.00568 -0.65187 D75 1.37115 -0.00002 0.00000 -0.00506 -0.00493 1.36623 D76 1.50976 0.00004 0.00000 -0.00571 -0.00541 1.50435 D77 -2.66430 0.00005 0.00000 -0.00652 -0.00656 -2.67086 D78 -0.64696 0.00006 0.00000 -0.00564 -0.00580 -0.65276 D79 -0.62862 -0.00004 0.00000 -0.05143 -0.05196 -0.68058 D80 1.56075 0.00009 0.00000 -0.05203 -0.05330 1.50745 D81 -2.66308 -0.00002 0.00000 -0.05163 -0.05231 -2.71539 D82 1.45441 0.00003 0.00000 0.02445 0.02389 1.47830 D83 1.58728 0.00002 0.00000 0.02658 0.02567 1.61295 D84 0.42584 -0.00005 0.00000 0.00330 0.00289 0.42873 D85 -2.74503 0.00005 0.00000 0.00335 0.00270 -2.74233 D86 -0.66780 -0.00002 0.00000 0.02341 0.02355 -0.64426 D87 -0.53493 -0.00003 0.00000 0.02554 0.02533 -0.50961 D88 -1.69637 -0.00010 0.00000 0.00225 0.00254 -1.69382 D89 1.41595 0.00000 0.00000 0.00230 0.00236 1.41830 D90 -2.68117 0.00000 0.00000 0.02394 0.02407 -2.65710 D91 -2.54830 -0.00002 0.00000 0.02607 0.02585 -2.52245 D92 2.57345 -0.00008 0.00000 0.00279 0.00307 2.57652 D93 -0.59742 0.00001 0.00000 0.00284 0.00288 -0.59454 D94 -1.71127 -0.00005 0.00000 -0.02734 -0.02703 -1.73830 D95 0.44943 0.00003 0.00000 -0.02851 -0.02782 0.42161 D96 2.51451 -0.00002 0.00000 -0.02830 -0.02787 2.48663 Item Value Threshold Converged? Maximum Force 0.000875 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.242672 0.001800 NO RMS Displacement 0.044100 0.001200 NO Predicted change in Energy= 1.004658D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.900249 -0.065007 -0.369873 2 6 0 1.730126 0.598690 -0.065736 3 6 0 1.695325 -0.634142 -0.599757 4 1 0 4.482853 -0.448782 0.477203 5 1 0 1.010001 1.321916 0.259831 6 1 0 0.932446 -1.323905 -0.891454 7 1 0 4.472967 0.293537 -1.234509 8 8 0 2.995206 -1.116476 -0.820546 9 8 0 3.056237 1.024990 0.107581 10 6 0 -1.370672 0.680815 1.400082 11 6 0 -1.230383 -0.760990 1.191049 12 6 0 -1.963792 -1.390864 0.261038 13 6 0 -2.975345 -0.661876 -0.576907 14 6 0 -2.677607 0.845026 -0.707967 15 6 0 -2.058337 1.433886 0.527770 16 1 0 -0.905704 1.097133 2.290852 17 1 0 -0.514486 -1.283187 1.822062 18 1 0 -1.892523 -2.462019 0.090135 19 1 0 -3.047513 -1.116378 -1.584254 20 1 0 -1.982772 1.015473 -1.558004 21 1 0 -2.177453 2.506890 0.654895 22 1 0 -3.609565 1.383925 -0.967543 23 1 0 -3.974240 -0.804626 -0.108261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289634 0.000000 3 C 2.288766 1.343972 0.000000 4 H 1.097383 2.994910 2.994080 0.000000 5 H 3.267050 1.071275 2.243818 3.904270 0.000000 6 H 3.265689 2.239302 1.069040 3.904415 2.886493 7 H 1.097339 2.997052 2.996463 1.865768 3.909315 8 O 1.458697 2.260964 1.403953 2.084001 3.324757 9 O 1.458907 1.403689 2.259453 2.084192 2.073265 10 C 5.609955 3.430789 3.889576 6.032533 2.716392 11 C 5.407796 3.491826 3.432614 5.766118 3.197652 12 C 6.045075 4.208342 3.834414 6.518702 4.025248 13 C 6.904557 4.898141 4.670808 7.535335 4.529740 14 C 6.649109 4.461082 4.617595 7.372297 3.842201 15 C 6.209443 3.924570 4.431481 6.806920 3.082049 16 H 5.614910 3.570652 4.256558 5.892005 2.800982 17 H 5.077246 3.484756 3.342114 5.241972 3.398703 18 H 6.285975 4.745084 4.085308 6.696893 4.771960 19 H 7.131023 5.298413 4.867884 7.835923 5.080289 20 H 6.098281 4.023205 4.143412 6.934725 3.514985 21 H 6.678567 4.407914 5.141851 7.288844 3.423463 22 H 7.671631 5.471942 5.687681 8.422193 4.780239 23 H 7.913473 5.874598 5.693382 8.484800 5.431421 6 7 8 9 10 6 H 0.000000 7 H 3.907569 0.000000 8 O 2.074376 2.084053 0.000000 9 O 3.320522 2.084070 2.334742 0.000000 10 C 3.817642 6.421773 5.217502 4.624558 0.000000 11 C 3.054754 6.286776 4.693451 4.768515 1.463618 12 C 3.117838 6.819511 5.082989 5.573203 2.437431 13 C 3.975934 7.538077 5.992788 6.300320 2.878590 14 C 4.215497 7.191112 6.003413 5.794349 2.485743 15 C 4.308641 6.860317 5.818986 5.148070 1.341986 16 H 4.400829 6.481052 5.458751 4.524252 1.087652 17 H 3.075458 6.058330 4.396488 4.584451 2.183672 18 H 3.199886 7.061673 5.150701 6.053905 3.444662 19 H 4.045134 7.659490 6.090788 6.686069 3.866259 20 H 3.796772 6.504029 5.465283 5.307153 3.039233 21 H 5.170847 7.259260 6.485530 5.466909 2.130903 22 H 5.288478 8.160119 7.063753 6.761483 3.333565 23 H 4.995860 8.592421 7.012687 7.267854 3.355623 11 12 13 14 15 11 C 0.000000 12 C 1.341474 0.000000 13 C 2.486038 1.502270 0.000000 14 C 2.877500 2.539234 1.541616 0.000000 15 C 2.437812 2.838890 2.540361 1.502430 0.000000 16 H 2.183484 3.380803 3.949882 3.492294 2.133173 17 H 1.087831 2.132810 3.492407 3.950877 3.382477 18 H 2.131653 1.087041 2.204079 3.491399 3.923913 19 H 3.336251 2.157520 1.107487 2.179865 3.455858 20 H 3.358453 3.016577 2.182030 1.111041 2.128669 21 H 3.444334 3.923425 3.492140 2.206658 1.087054 22 H 3.862731 3.452164 2.177184 1.107401 2.155172 23 H 3.036259 2.126490 1.112564 2.182260 3.014325 16 17 18 19 20 16 H 0.000000 17 H 2.457384 0.000000 18 H 4.299364 2.507629 0.000000 19 H 4.950093 4.248181 2.438919 0.000000 20 H 3.997554 4.343334 3.849345 2.383097 0.000000 21 H 2.506215 4.300281 5.009011 4.347282 2.675658 22 H 4.243849 4.947211 4.342602 2.635858 1.769423 23 H 4.334553 3.990623 2.668306 1.770471 3.062754 21 22 23 21 H 0.000000 22 H 2.438094 0.000000 23 H 3.844085 2.379308 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.777752 -0.004832 -0.075391 2 6 0 1.576760 0.622295 -0.144463 3 6 0 1.610302 -0.716152 -0.261498 4 1 0 4.300309 -0.076257 0.886941 5 1 0 0.818024 1.377963 -0.114191 6 1 0 0.887561 -1.496288 -0.370483 7 1 0 4.408618 0.089222 -0.968316 8 8 0 2.933514 -1.184330 -0.229798 9 8 0 2.875788 1.140781 -0.025976 10 6 0 -1.630362 1.021107 1.006899 11 6 0 -1.443285 -0.405466 1.275356 12 6 0 -2.087944 -1.328103 0.545488 13 6 0 -3.046142 -0.945793 -0.546534 14 6 0 -2.771396 0.455362 -1.127789 15 6 0 -2.263565 1.430050 -0.103392 16 1 0 -1.245611 1.716805 1.749164 17 1 0 -0.767989 -0.670049 2.086125 18 1 0 -1.980584 -2.394332 0.727940 19 1 0 -3.029441 -1.696634 -1.360467 20 1 0 -2.015930 0.381145 -1.939069 21 1 0 -2.415225 2.482117 -0.331080 22 1 0 -3.691488 0.842785 -1.607028 23 1 0 -4.075386 -0.978887 -0.125394 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2344307 0.4832286 0.4499348 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.6265538545 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.012912 0.000805 0.003023 Ang= 1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590415877057E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9984 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 -0.000046603 0.000085311 -0.000007475 2 6 -0.000161974 0.001506598 0.000775883 3 6 -0.000938967 -0.000933629 -0.000457875 4 1 -0.000033266 0.000022069 -0.000024062 5 1 0.000511091 -0.000398211 -0.000204213 6 1 0.000383422 -0.000367443 -0.000038310 7 1 -0.000047473 -0.000005754 0.000016586 8 8 -0.000062825 0.000344879 0.000114969 9 8 0.000176178 -0.000277297 -0.000155402 10 6 0.000173546 0.000549542 0.000666799 11 6 0.000769997 -0.000463537 0.000730269 12 6 -0.000884314 -0.000643483 -0.001029037 13 6 0.000377188 0.000457995 0.000202516 14 6 -0.000255195 -0.000432713 0.000385086 15 6 -0.000170694 0.000202790 -0.000648393 16 1 0.000056809 0.000067170 0.000099996 17 1 0.000064360 -0.000099437 0.000084668 18 1 -0.000045535 -0.000054313 -0.000117184 19 1 0.000234079 0.000299548 0.000224621 20 1 0.000204760 0.000097202 -0.000337282 21 1 -0.000295154 0.000034807 -0.000324764 22 1 -0.000038955 -0.000043361 0.000116326 23 1 0.000029525 0.000051266 -0.000073722 ------------------------------------------------------------------- Cartesian Forces: Max 0.001506598 RMS 0.000420198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001095278 RMS 0.000194720 Search for a saddle point. Step number 107 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 77 78 79 93 94 95 96 97 98 99 100 101 102 103 106 107 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00021 0.00002 0.00009 0.00095 0.00284 Eigenvalues --- 0.00549 0.00600 0.00801 0.00885 0.01049 Eigenvalues --- 0.01446 0.01482 0.01576 0.01650 0.01868 Eigenvalues --- 0.02147 0.02261 0.02410 0.02637 0.02905 Eigenvalues --- 0.03064 0.03329 0.03673 0.04016 0.04617 Eigenvalues --- 0.04809 0.05557 0.05650 0.05675 0.05816 Eigenvalues --- 0.06474 0.07261 0.08508 0.08672 0.08894 Eigenvalues --- 0.09968 0.10201 0.11289 0.13431 0.18167 Eigenvalues --- 0.20524 0.21516 0.22633 0.22945 0.23574 Eigenvalues --- 0.23930 0.25088 0.25359 0.26219 0.26480 Eigenvalues --- 0.26621 0.27603 0.28453 0.29242 0.30135 Eigenvalues --- 0.31711 0.32312 0.32756 0.39254 0.42116 Eigenvalues --- 0.57987 0.59074 0.67583 Eigenvectors required to have negative eigenvalues: R14 D17 A15 D27 D25 1 0.51927 -0.28265 0.22479 -0.20667 -0.20556 R12 R13 D12 D33 D11 1 -0.18766 0.17957 0.17459 -0.17402 0.17350 RFO step: Lambda0=1.096827610D-04 Lambda=-1.29290431D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.431 Iteration 1 RMS(Cart)= 0.03676904 RMS(Int)= 0.00188269 Iteration 2 RMS(Cart)= 0.00191750 RMS(Int)= 0.00053034 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00053033 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07375 -0.00004 0.00000 -0.00001 -0.00001 2.07375 R2 2.07367 -0.00004 0.00000 -0.00001 -0.00001 2.07367 R3 2.75654 -0.00004 0.00000 -0.00024 -0.00030 2.75624 R4 2.75694 -0.00020 0.00000 -0.00018 -0.00022 2.75672 R5 2.53974 0.00110 0.00000 -0.00025 0.00037 2.54011 R6 2.02442 -0.00046 0.00000 -0.00088 0.00110 2.02552 R7 2.65259 -0.00002 0.00000 -0.00029 -0.00026 2.65233 R8 7.41636 -0.00026 0.00000 -0.02298 -0.02497 7.39139 R9 2.02019 -0.00017 0.00000 -0.00052 0.00013 2.02032 R10 2.65309 -0.00016 0.00000 0.00031 0.00032 2.65341 R11 5.82423 0.00024 0.00000 -0.08912 -0.08734 5.73689 R12 6.64236 0.00002 0.00000 -0.21629 -0.21663 6.42573 R13 5.89186 0.00003 0.00000 0.01601 0.01595 5.90781 R14 7.64420 -0.00029 0.00000 0.09265 0.09316 7.73735 R15 2.76584 0.00085 0.00000 0.00071 0.00071 2.76655 R16 2.53599 0.00080 0.00000 0.00019 0.00006 2.53605 R17 2.05536 0.00013 0.00000 0.00007 0.00007 2.05544 R18 2.53502 0.00109 0.00000 0.00023 0.00036 2.53538 R19 2.05570 0.00014 0.00000 -0.00001 -0.00001 2.05570 R20 2.83888 -0.00007 0.00000 -0.00066 -0.00092 2.83796 R21 2.05421 0.00007 0.00000 -0.00005 -0.00005 2.05416 R22 2.91323 -0.00041 0.00000 0.00024 -0.00048 2.91276 R23 2.09285 -0.00020 0.00000 -0.00051 -0.00087 2.09198 R24 2.10244 -0.00006 0.00000 0.00002 0.00002 2.10246 R25 2.83918 -0.00024 0.00000 0.00020 0.00026 2.83945 R26 2.09956 0.00036 0.00000 0.00073 0.00062 2.10018 R27 2.09268 -0.00002 0.00000 -0.00002 -0.00002 2.09267 R28 2.05423 0.00003 0.00000 0.00003 0.00003 2.05426 A1 2.03241 0.00002 0.00000 0.00002 0.00002 2.03243 A2 1.89209 0.00000 0.00000 0.00007 -0.00002 1.89207 A3 1.89210 -0.00003 0.00000 0.00009 0.00020 1.89230 A4 1.89221 -0.00005 0.00000 0.00006 0.00014 1.89235 A5 1.89198 -0.00004 0.00000 -0.00009 -0.00020 1.89178 A6 1.85534 0.00011 0.00000 -0.00018 -0.00016 1.85519 A7 2.37839 -0.00008 0.00000 -0.00034 -0.00013 2.37826 A8 1.93062 -0.00004 0.00000 0.00039 0.00018 1.93080 A9 1.80319 -0.00018 0.00000 0.04922 0.04802 1.85121 A10 1.97415 0.00012 0.00000 -0.00006 -0.00006 1.97409 A11 2.54752 0.00023 0.00000 -0.05223 -0.05184 2.49567 A12 2.37281 0.00032 0.00000 0.00210 0.00247 2.37528 A13 1.93227 -0.00038 0.00000 -0.00054 -0.00060 1.93167 A14 1.97810 0.00006 0.00000 -0.00156 -0.00187 1.97623 A15 1.93512 -0.00010 0.00000 0.07761 0.07775 2.01287 A16 0.64430 0.00000 0.00000 0.02061 0.02082 0.66513 A17 2.18449 -0.00019 0.00000 -0.03762 -0.03862 2.14586 A18 2.36849 -0.00036 0.00000 -0.07076 -0.07091 2.29757 A19 0.55567 -0.00001 0.00000 -0.01022 -0.01043 0.54524 A20 1.85274 0.00026 0.00000 0.00031 0.00040 1.85314 A21 1.85380 0.00005 0.00000 0.00002 0.00018 1.85397 A22 2.10491 -0.00016 0.00000 0.00000 -0.00036 2.10455 A23 2.04098 0.00010 0.00000 0.00000 0.00018 2.04117 A24 2.13722 0.00006 0.00000 0.00000 0.00018 2.13740 A25 2.10499 -0.00032 0.00000 -0.00036 -0.00018 2.10482 A26 2.04105 0.00020 0.00000 -0.00003 -0.00012 2.04093 A27 2.13713 0.00013 0.00000 0.00039 0.00030 2.13743 A28 1.30603 -0.00003 0.00000 0.00275 0.00197 1.30800 A29 1.99203 -0.00008 0.00000 0.04049 0.04065 2.03268 A30 1.47278 0.00008 0.00000 -0.03997 -0.03931 1.43348 A31 2.12585 -0.00007 0.00000 -0.00005 -0.00002 2.12583 A32 2.13629 0.00002 0.00000 0.00077 0.00050 2.13678 A33 2.02041 0.00005 0.00000 -0.00071 -0.00047 2.01994 A34 1.97328 0.00032 0.00000 0.00085 0.00067 1.97395 A35 1.93059 -0.00004 0.00000 -0.00070 -0.00072 1.92988 A36 1.88319 -0.00004 0.00000 0.00027 0.00017 1.88336 A37 1.91389 -0.00022 0.00000 0.00039 0.00013 1.91403 A38 1.91201 -0.00008 0.00000 -0.00068 -0.00029 1.91172 A39 1.84625 0.00004 0.00000 -0.00021 -0.00003 1.84622 A40 1.97446 0.00020 0.00000 -0.00083 -0.00047 1.97399 A41 1.91324 -0.00010 0.00000 0.00082 0.00013 1.91337 A42 1.91035 -0.00006 0.00000 -0.00050 -0.00018 1.91017 A43 1.88743 0.00000 0.00000 0.00015 0.00030 1.88774 A44 1.92724 -0.00011 0.00000 0.00047 0.00023 1.92747 A45 1.84660 0.00007 0.00000 -0.00005 0.00002 1.84662 A46 1.02889 0.00002 0.00000 0.00212 0.00231 1.03120 A47 1.76205 0.00001 0.00000 -0.02016 -0.02036 1.74169 A48 1.91083 0.00011 0.00000 0.01959 0.01956 1.93040 A49 1.07694 -0.00002 0.00000 0.01746 0.01747 1.09442 A50 1.90139 0.00001 0.00000 -0.04340 -0.04405 1.85734 A51 1.72654 0.00014 0.00000 0.02519 0.02594 1.75248 A52 2.12457 0.00006 0.00000 0.00028 0.00032 2.12489 A53 2.13417 0.00010 0.00000 0.00001 0.00002 2.13419 A54 2.02405 -0.00016 0.00000 -0.00027 -0.00033 2.02372 A55 1.37062 0.00005 0.00000 0.00370 0.00294 1.37357 A56 1.72154 -0.00004 0.00000 0.01621 0.01607 1.73761 D1 2.02816 0.00001 0.00000 -0.00048 -0.00062 2.02753 D2 -2.03375 0.00000 0.00000 -0.00036 -0.00052 -2.03427 D3 -0.00284 -0.00001 0.00000 -0.00053 -0.00076 -0.00360 D4 -2.02835 -0.00001 0.00000 0.00098 0.00083 -2.02752 D5 2.03370 0.00001 0.00000 0.00095 0.00081 2.03452 D6 0.00264 0.00003 0.00000 0.00102 0.00083 0.00347 D7 0.00648 0.00008 0.00000 0.01017 0.00956 0.01604 D8 -3.13465 -0.00007 0.00000 0.00341 0.00358 -3.13107 D9 3.14077 0.00018 0.00000 0.00763 0.00609 -3.13632 D10 -0.00036 0.00003 0.00000 0.00087 0.00012 -0.00024 D11 0.04696 0.00009 0.00000 0.04339 0.04405 0.09100 D12 -3.09417 -0.00006 0.00000 0.03663 0.03807 -3.05610 D13 -0.50580 0.00006 0.00000 -0.02024 -0.02021 -0.52601 D14 2.64323 -0.00005 0.00000 -0.01766 -0.01669 2.62655 D15 -0.00147 -0.00004 0.00000 -0.00117 -0.00060 -0.00207 D16 3.13463 0.00004 0.00000 -0.00309 -0.00321 3.13142 D17 3.05698 0.00009 0.00000 -0.05607 -0.05460 3.00239 D18 1.42100 0.00018 0.00000 -0.05820 -0.05897 1.36203 D19 -0.68346 0.00012 0.00000 -0.07004 -0.07103 -0.75448 D20 -2.82661 0.00025 0.00000 -0.06771 -0.06826 -2.89487 D21 -1.64064 0.00006 0.00000 -0.00448 -0.00539 -1.64603 D22 2.53809 0.00000 0.00000 -0.01632 -0.01744 2.52065 D23 0.39494 0.00013 0.00000 -0.01400 -0.01468 0.38026 D24 -0.42833 -0.00007 0.00000 0.02215 0.02187 -0.40646 D25 0.26980 -0.00018 0.00000 -0.01206 -0.01156 0.25823 D26 2.71279 0.00008 0.00000 0.02904 0.02795 2.74074 D27 -2.87226 -0.00003 0.00000 -0.00517 -0.00548 -2.87775 D28 0.00204 -0.00002 0.00000 -0.00018 0.00042 0.00246 D29 -3.13920 -0.00013 0.00000 -0.00530 -0.00409 3.13989 D30 2.28033 0.00013 0.00000 0.02340 0.02362 2.30395 D31 0.24645 0.00007 0.00000 0.00240 0.00282 0.24927 D32 -1.87415 0.00017 0.00000 0.00726 0.00816 -1.86599 D33 2.13737 -0.00002 0.00000 -0.04152 -0.04052 2.09685 D34 -0.32111 0.00000 0.00000 -0.00886 -0.00931 -0.33042 D35 -0.38403 -0.00033 0.00000 -0.07138 -0.07064 -0.45468 D36 1.68381 -0.00042 0.00000 -0.07309 -0.07197 1.61184 D37 -2.57911 -0.00033 0.00000 -0.08753 -0.08707 -2.66618 D38 -2.50779 0.00008 0.00000 0.00673 0.00629 -2.50150 D39 -0.43995 0.00000 0.00000 0.00502 0.00496 -0.43499 D40 1.58032 0.00008 0.00000 -0.00942 -0.01014 1.57018 D41 -0.91535 -0.00012 0.00000 -0.04384 -0.04384 -0.95919 D42 0.56800 0.00007 0.00000 -0.01885 -0.01895 0.54905 D43 -0.19680 0.00006 0.00000 -0.00042 -0.00018 -0.19698 D44 2.94816 0.00001 0.00000 0.00057 0.00041 2.94857 D45 2.93242 0.00008 0.00000 -0.00016 0.00032 2.93273 D46 -0.20581 0.00003 0.00000 0.00083 0.00091 -0.20490 D47 -1.48771 0.00007 0.00000 0.02553 0.02586 -1.46185 D48 -1.70005 0.00008 0.00000 0.04481 0.04557 -1.65448 D49 -0.02852 0.00005 0.00000 -0.00052 -0.00042 -0.02894 D50 -3.13878 -0.00003 0.00000 -0.00129 -0.00093 -3.13971 D51 1.66696 0.00005 0.00000 0.02526 0.02533 1.69229 D52 1.45462 0.00006 0.00000 0.04453 0.04504 1.49966 D53 3.12615 0.00003 0.00000 -0.00080 -0.00095 3.12520 D54 0.01590 -0.00005 0.00000 -0.00157 -0.00146 0.01444 D55 1.88143 -0.00011 0.00000 0.05031 0.04972 1.93115 D56 -0.02606 0.00000 0.00000 0.00103 0.00073 -0.02533 D57 -3.12743 -0.00005 0.00000 0.00095 0.00049 -3.12694 D58 -1.26372 -0.00006 0.00000 0.04926 0.04909 -1.21462 D59 3.11198 0.00005 0.00000 -0.00001 0.00011 3.11208 D60 0.01061 0.00001 0.00000 -0.00010 -0.00013 0.01048 D61 -1.08508 0.00014 0.00000 -0.02796 -0.02721 -1.11229 D62 1.06901 0.00006 0.00000 -0.02737 -0.02709 1.04193 D63 3.08082 0.00006 0.00000 -0.02784 -0.02740 3.05342 D64 0.42611 0.00001 0.00000 -0.00049 -0.00039 0.42572 D65 2.58020 -0.00006 0.00000 0.00010 -0.00027 2.57994 D66 -1.69117 -0.00006 0.00000 -0.00037 -0.00058 -1.69175 D67 -2.75319 0.00005 0.00000 -0.00038 -0.00015 -2.75334 D68 -0.59910 -0.00002 0.00000 0.00021 -0.00002 -0.59912 D69 1.41271 -0.00002 0.00000 -0.00026 -0.00034 1.41238 D70 -0.59657 -0.00009 0.00000 -0.00020 -0.00009 -0.59666 D71 1.51141 -0.00003 0.00000 0.00003 0.00008 1.51149 D72 -2.75368 -0.00004 0.00000 0.00015 0.00008 -2.75360 D73 -2.75985 -0.00011 0.00000 -0.00018 0.00026 -2.75959 D74 -0.65187 -0.00005 0.00000 0.00004 0.00043 -0.65144 D75 1.36623 -0.00006 0.00000 0.00016 0.00043 1.36666 D76 1.50435 0.00001 0.00000 0.00023 0.00038 1.50472 D77 -2.67086 0.00007 0.00000 0.00046 0.00054 -2.67031 D78 -0.65276 0.00006 0.00000 0.00058 0.00054 -0.65221 D79 -0.68058 -0.00008 0.00000 0.03507 0.03480 -0.64577 D80 1.50745 0.00015 0.00000 0.03593 0.03525 1.54270 D81 -2.71539 -0.00004 0.00000 0.03522 0.03497 -2.68042 D82 1.47830 -0.00003 0.00000 -0.00911 -0.00933 1.46897 D83 1.61295 -0.00006 0.00000 -0.00170 -0.00269 1.61026 D84 0.42873 -0.00004 0.00000 0.00054 0.00037 0.42911 D85 -2.74233 0.00003 0.00000 0.00127 0.00086 -2.74147 D86 -0.64426 -0.00002 0.00000 -0.00973 -0.00941 -0.65366 D87 -0.50961 -0.00005 0.00000 -0.00231 -0.00276 -0.51237 D88 -1.69382 -0.00004 0.00000 -0.00007 0.00030 -1.69353 D89 1.41830 0.00004 0.00000 0.00066 0.00078 1.41908 D90 -2.65710 -0.00004 0.00000 -0.01001 -0.00973 -2.66683 D91 -2.52245 -0.00007 0.00000 -0.00260 -0.00309 -2.52554 D92 2.57652 -0.00006 0.00000 -0.00035 -0.00003 2.57649 D93 -0.59454 0.00002 0.00000 0.00038 0.00046 -0.59408 D94 -1.73830 -0.00012 0.00000 0.01779 0.01849 -1.71982 D95 0.42161 0.00005 0.00000 0.01738 0.01819 0.43980 D96 2.48663 -0.00004 0.00000 0.01798 0.01862 2.50525 Item Value Threshold Converged? Maximum Force 0.001095 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.201209 0.001800 NO RMS Displacement 0.036996 0.001200 NO Predicted change in Energy=-8.424821D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.890331 -0.046572 -0.350743 2 6 0 1.696467 0.567579 -0.122741 3 6 0 1.707368 -0.692280 -0.591171 4 1 0 4.466116 -0.368028 0.526400 5 1 0 0.949251 1.284741 0.153356 6 1 0 0.972234 -1.418809 -0.864538 7 1 0 4.470213 0.282951 -1.222120 8 8 0 3.025027 -1.146328 -0.761987 9 8 0 3.005993 1.041528 0.051827 10 6 0 -1.361131 0.678473 1.408474 11 6 0 -1.215313 -0.760014 1.178765 12 6 0 -1.950788 -1.380257 0.243648 13 6 0 -2.968855 -0.644254 -0.579270 14 6 0 -2.678840 0.865423 -0.691399 15 6 0 -2.056585 1.439992 0.549724 16 1 0 -0.893319 1.084849 2.302389 17 1 0 -0.494220 -1.287545 1.799335 18 1 0 -1.876351 -2.448603 0.057382 19 1 0 -3.043282 -1.085532 -1.591816 20 1 0 -1.988690 1.050779 -1.542560 21 1 0 -2.180867 2.510471 0.692368 22 1 0 -3.614632 1.403168 -0.939277 23 1 0 -3.965108 -0.797705 -0.108360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289587 0.000000 3 C 2.289120 1.344169 0.000000 4 H 1.097380 2.994612 2.994127 0.000000 5 H 3.267485 1.071859 2.244476 3.903734 0.000000 6 H 3.265320 2.240650 1.069110 3.904620 2.888913 7 H 1.097337 2.997219 2.997080 1.865774 3.910587 8 O 1.458539 2.260794 1.404124 2.083850 3.325176 9 O 1.458792 1.403553 2.259638 2.084232 2.073559 10 C 5.585552 3.421377 3.910656 5.985819 2.698286 11 C 5.377359 3.454690 3.417502 5.732178 3.149258 12 C 6.020854 4.150996 3.814753 6.502400 3.939618 13 C 6.888968 4.841713 4.676485 7.521808 4.428241 14 C 6.640918 4.422148 4.655675 7.352199 3.748665 15 C 6.195686 3.911356 4.473876 6.768686 3.035830 16 H 5.585922 3.585500 4.277201 5.829968 2.837845 17 H 5.038565 3.454703 3.303915 5.202961 3.377797 18 H 6.260267 4.679191 4.043307 6.691461 4.683065 19 H 7.120020 5.230313 4.870791 7.835349 4.960255 20 H 6.098155 3.978662 4.195741 6.925181 3.400348 21 H 6.669782 4.412816 5.198409 7.245390 3.404495 22 H 7.666328 5.438079 5.730250 8.401418 4.694348 23 H 7.894990 5.823885 5.693962 8.465995 5.343781 6 7 8 9 10 6 H 0.000000 7 H 3.906369 0.000000 8 O 2.073336 2.084017 0.000000 9 O 3.321018 2.083823 2.334388 0.000000 10 C 3.874244 6.409450 5.222948 4.587382 0.000000 11 C 3.065037 6.259172 4.679342 4.725989 1.463993 12 C 3.126278 6.792937 5.081807 5.520101 2.437803 13 C 4.026598 7.524142 6.017648 6.240109 2.878456 14 C 4.310224 7.192351 6.048655 5.735916 2.486116 15 C 4.398480 6.861288 5.850848 5.102585 1.342020 16 H 4.447248 6.467819 5.451788 4.502393 1.087691 17 H 3.043672 6.020071 4.354930 4.553006 2.183926 18 H 3.166204 7.026905 5.137197 6.001527 3.445215 19 H 4.094431 7.646047 6.125086 6.619643 3.865628 20 H 3.914799 6.512271 5.529370 5.242997 3.039909 21 H 5.273068 7.270762 6.525999 5.428776 2.130960 22 H 5.385952 8.166983 7.114523 6.704159 3.333974 23 H 5.033380 8.576883 7.029278 7.211427 3.355679 11 12 13 14 15 11 C 0.000000 12 C 1.341666 0.000000 13 C 2.485760 1.501784 0.000000 14 C 2.877755 2.539183 1.541364 0.000000 15 C 2.437922 2.838782 2.539871 1.502570 0.000000 16 H 2.183971 3.381331 3.949887 3.492706 2.133342 17 H 1.087828 2.133154 3.492192 3.951150 3.382598 18 H 2.132089 1.087014 2.203309 3.491050 3.923781 19 H 3.335199 2.156231 1.107029 2.179401 3.455146 20 H 3.358973 3.016938 2.182152 1.111369 2.129260 21 H 3.444554 3.923271 3.491458 2.206575 1.087069 22 H 3.862925 3.451832 2.176825 1.107393 2.155456 23 H 3.036361 2.126208 1.112575 2.181837 3.013772 16 17 18 19 20 16 H 0.000000 17 H 2.457762 0.000000 18 H 4.300196 2.508534 0.000000 19 H 4.949517 4.247167 2.437118 0.000000 20 H 3.998078 4.343900 3.849430 2.382942 0.000000 21 H 2.506460 4.300590 5.008828 4.346550 2.676292 22 H 4.244439 4.947413 4.341784 2.635503 1.769693 23 H 4.334928 3.990777 2.667553 1.770098 3.062687 21 22 23 21 H 0.000000 22 H 2.438046 0.000000 23 H 3.843008 2.378465 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.766515 0.047242 -0.067440 2 6 0 1.545102 0.590818 -0.177244 3 6 0 1.628446 -0.748442 -0.256172 4 1 0 4.279842 0.021757 0.902141 5 1 0 0.758522 1.318936 -0.173393 6 1 0 0.937965 -1.558680 -0.354895 7 1 0 4.404087 0.139758 -0.955748 8 8 0 2.967727 -1.166142 -0.197712 9 8 0 2.822863 1.159692 -0.060325 10 6 0 -1.626043 0.986233 1.044766 11 6 0 -1.422143 -0.448194 1.254815 12 6 0 -2.063551 -1.347810 0.493661 13 6 0 -3.033535 -0.932372 -0.574936 14 6 0 -2.778075 0.493208 -1.102447 15 6 0 -2.272433 1.431821 -0.043651 16 1 0 -1.242081 1.656116 1.810861 17 1 0 -0.737918 -0.737516 2.049484 18 1 0 -1.944618 -2.419350 0.632427 19 1 0 -3.015128 -1.650239 -1.417456 20 1 0 -2.028177 0.459214 -1.921981 21 1 0 -2.437641 2.490324 -0.228030 22 1 0 -3.706037 0.889147 -1.558997 23 1 0 -4.059242 -0.992886 -0.148220 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2376313 0.4862776 0.4518997 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.9098318241 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.010171 -0.000583 -0.002853 Ang= -1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590462583605E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9984 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 -0.000034310 0.000057965 -0.000041902 2 6 -0.000430685 0.001351947 0.000724478 3 6 -0.000740037 -0.000734554 -0.000603348 4 1 -0.000026916 0.000023881 -0.000019873 5 1 0.000646378 -0.000497608 -0.000261460 6 1 0.000392976 -0.000197172 0.000180572 7 1 -0.000033773 -0.000015035 0.000009760 8 8 -0.000011909 0.000250834 0.000061103 9 8 0.000108486 -0.000248176 -0.000065187 10 6 0.000111913 0.000301607 0.000532728 11 6 0.000581044 -0.000385436 0.000668444 12 6 -0.000535728 -0.000595982 -0.000665622 13 6 0.000150302 0.000502341 0.000174253 14 6 -0.000077468 -0.000318016 0.000384141 15 6 -0.000194263 0.000238829 -0.000683246 16 1 0.000049428 0.000044557 0.000074562 17 1 0.000054000 -0.000088233 0.000066260 18 1 0.000000766 -0.000068631 -0.000060937 19 1 0.000169687 0.000227935 -0.000043759 20 1 0.000103427 0.000084959 -0.000188807 21 1 -0.000262526 0.000039392 -0.000315043 22 1 -0.000017198 -0.000010297 0.000122450 23 1 -0.000003593 0.000034894 -0.000049566 ------------------------------------------------------------------- Cartesian Forces: Max 0.001351947 RMS 0.000360928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000847024 RMS 0.000161518 Search for a saddle point. Step number 108 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 77 78 79 80 81 83 84 86 88 89 91 92 93 94 95 96 97 99 100 102 103 105 106 107 108 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00011 0.00002 0.00008 0.00041 0.00267 Eigenvalues --- 0.00545 0.00587 0.00782 0.00885 0.01049 Eigenvalues --- 0.01440 0.01490 0.01588 0.01648 0.01871 Eigenvalues --- 0.02151 0.02264 0.02421 0.02638 0.02921 Eigenvalues --- 0.03055 0.03313 0.03723 0.04022 0.04649 Eigenvalues --- 0.04871 0.05564 0.05644 0.05674 0.05818 Eigenvalues --- 0.06484 0.07263 0.08516 0.08659 0.08897 Eigenvalues --- 0.09971 0.10199 0.11301 0.13615 0.18094 Eigenvalues --- 0.20572 0.21504 0.22704 0.22992 0.23620 Eigenvalues --- 0.23934 0.25093 0.25393 0.26220 0.26479 Eigenvalues --- 0.26632 0.27605 0.28472 0.29283 0.30105 Eigenvalues --- 0.31785 0.32327 0.32780 0.39237 0.42122 Eigenvalues --- 0.58010 0.59148 0.67633 Eigenvectors required to have negative eigenvalues: R12 D17 D33 D22 D27 1 0.35221 -0.24499 -0.23940 0.20873 -0.19178 R11 D25 D21 D23 D13 1 0.18965 -0.18907 0.18578 0.18565 0.18432 RFO step: Lambda0=9.975822627D-06 Lambda=-1.39479737D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.762 Iteration 1 RMS(Cart)= 0.02888793 RMS(Int)= 0.00396846 Iteration 2 RMS(Cart)= 0.00433498 RMS(Int)= 0.00023818 Iteration 3 RMS(Cart)= 0.00000974 RMS(Int)= 0.00023802 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07375 -0.00004 0.00000 0.00000 0.00000 2.07375 R2 2.07367 -0.00003 0.00000 -0.00003 -0.00003 2.07364 R3 2.75624 -0.00004 0.00000 -0.00244 -0.00240 2.75384 R4 2.75672 -0.00013 0.00000 -0.00215 -0.00211 2.75461 R5 2.54011 0.00085 0.00000 0.00351 0.00354 2.54365 R6 2.02552 -0.00059 0.00000 -0.00549 -0.00522 2.02029 R7 2.65233 -0.00004 0.00000 0.00055 0.00054 2.65287 R8 7.39139 -0.00028 0.00000 -0.04779 -0.04803 7.34336 R9 2.02032 -0.00024 0.00000 -0.00063 -0.00059 2.01974 R10 2.65341 -0.00008 0.00000 0.00140 0.00138 2.65479 R11 5.73689 0.00029 0.00000 -0.00566 -0.00531 5.73158 R12 6.42573 -0.00003 0.00000 0.06326 0.06326 6.48899 R13 5.90781 0.00003 0.00000 -0.07029 -0.06983 5.83798 R14 7.73735 -0.00016 0.00000 -0.25930 -0.25978 7.47757 R15 2.76655 0.00064 0.00000 0.00271 0.00256 2.76911 R16 2.53605 0.00075 0.00000 0.00117 0.00114 2.53719 R17 2.05544 0.00010 0.00000 0.00062 0.00062 2.05606 R18 2.53538 0.00082 0.00000 0.00247 0.00236 2.53774 R19 2.05570 0.00012 0.00000 0.00026 0.00026 2.05596 R20 2.83796 0.00018 0.00000 0.00003 0.00032 2.83829 R21 2.05416 0.00008 0.00000 0.00108 0.00108 2.05524 R22 2.91276 -0.00032 0.00000 -0.00389 -0.00380 2.90896 R23 2.09198 0.00001 0.00000 0.00286 0.00280 2.09479 R24 2.10246 -0.00002 0.00000 -0.00041 -0.00041 2.10205 R25 2.83945 -0.00035 0.00000 -0.00568 -0.00572 2.83373 R26 2.10018 0.00019 0.00000 0.00179 0.00166 2.10184 R27 2.09267 -0.00002 0.00000 0.00163 0.00163 2.09430 R28 2.05426 0.00003 0.00000 0.00123 0.00123 2.05549 A1 2.03243 0.00002 0.00000 0.00004 0.00004 2.03247 A2 1.89207 0.00000 0.00000 0.00083 0.00086 1.89293 A3 1.89230 -0.00003 0.00000 0.00045 0.00041 1.89271 A4 1.89235 -0.00004 0.00000 -0.00018 -0.00022 1.89213 A5 1.89178 -0.00001 0.00000 0.00011 0.00014 1.89192 A6 1.85519 0.00008 0.00000 -0.00142 -0.00138 1.85380 A7 2.37826 -0.00003 0.00000 0.00013 0.00008 2.37834 A8 1.93080 -0.00006 0.00000 -0.00165 -0.00162 1.92917 A9 1.85121 -0.00011 0.00000 -0.02661 -0.02663 1.82458 A10 1.97409 0.00008 0.00000 0.00150 0.00154 1.97562 A11 2.49567 0.00018 0.00000 0.02572 0.02545 2.52112 A12 2.37528 0.00023 0.00000 0.01434 0.01413 2.38941 A13 1.93167 -0.00027 0.00000 -0.00247 -0.00245 1.92922 A14 1.97623 0.00004 0.00000 -0.01190 -0.01172 1.96451 A15 2.01287 -0.00006 0.00000 -0.01136 -0.01154 2.00133 A16 0.66513 -0.00003 0.00000 -0.00621 -0.00631 0.65882 A17 2.14586 -0.00016 0.00000 0.00334 0.00305 2.14891 A18 2.29757 -0.00029 0.00000 0.01555 0.01543 2.31300 A19 0.54524 0.00004 0.00000 0.02674 0.02674 0.57198 A20 1.85314 0.00018 0.00000 0.00286 0.00282 1.85596 A21 1.85397 0.00007 0.00000 0.00266 0.00262 1.85660 A22 2.10455 -0.00005 0.00000 0.00173 0.00158 2.10614 A23 2.04117 0.00003 0.00000 -0.00088 -0.00080 2.04036 A24 2.13740 0.00002 0.00000 -0.00085 -0.00078 2.13662 A25 2.10482 -0.00031 0.00000 -0.00017 -0.00041 2.10440 A26 2.04093 0.00019 0.00000 0.00075 0.00087 2.04180 A27 2.13743 0.00012 0.00000 -0.00058 -0.00046 2.13697 A28 1.30800 0.00001 0.00000 0.01689 0.01690 1.32491 A29 2.03268 -0.00012 0.00000 -0.04714 -0.04711 1.98557 A30 1.43348 0.00007 0.00000 0.02292 0.02320 1.45668 A31 2.12583 -0.00007 0.00000 0.00570 0.00556 2.13139 A32 2.13678 0.00001 0.00000 -0.00238 -0.00272 2.13406 A33 2.01994 0.00007 0.00000 -0.00324 -0.00277 2.01717 A34 1.97395 0.00025 0.00000 0.01247 0.01136 1.98531 A35 1.92988 -0.00002 0.00000 -0.00393 -0.00338 1.92650 A36 1.88336 -0.00005 0.00000 -0.00104 -0.00068 1.88268 A37 1.91403 -0.00019 0.00000 -0.01003 -0.00968 1.90435 A38 1.91172 -0.00005 0.00000 0.00099 0.00116 1.91288 A39 1.84622 0.00004 0.00000 0.00103 0.00071 1.84693 A40 1.97399 0.00017 0.00000 0.01209 0.01152 1.98551 A41 1.91337 -0.00010 0.00000 0.00006 0.00032 1.91368 A42 1.91017 -0.00002 0.00000 -0.00361 -0.00341 1.90676 A43 1.88774 0.00001 0.00000 -0.00171 -0.00171 1.88603 A44 1.92747 -0.00012 0.00000 -0.00652 -0.00628 1.92119 A45 1.84662 0.00005 0.00000 -0.00110 -0.00126 1.84537 A46 1.03120 0.00004 0.00000 0.00751 0.00749 1.03869 A47 1.74169 0.00000 0.00000 0.01179 0.01163 1.75332 A48 1.93040 0.00008 0.00000 -0.01182 -0.01181 1.91859 A49 1.09442 0.00000 0.00000 0.01308 0.01298 1.10740 A50 1.85734 0.00000 0.00000 0.01497 0.01482 1.87216 A51 1.75248 0.00012 0.00000 -0.02018 -0.02010 1.73238 A52 2.12489 0.00004 0.00000 0.00676 0.00643 2.13132 A53 2.13419 0.00010 0.00000 0.00528 0.00533 2.13953 A54 2.02372 -0.00014 0.00000 -0.01196 -0.01169 2.01203 A55 1.37357 0.00003 0.00000 0.04326 0.04310 1.41666 A56 1.73761 -0.00001 0.00000 -0.01973 -0.01971 1.71790 D1 2.02753 0.00001 0.00000 -0.00233 -0.00227 2.02526 D2 -2.03427 0.00000 0.00000 -0.00184 -0.00179 -2.03606 D3 -0.00360 0.00000 0.00000 -0.00253 -0.00246 -0.00606 D4 -2.02752 -0.00001 0.00000 0.00223 0.00228 -2.02524 D5 2.03452 0.00000 0.00000 0.00181 0.00186 2.03638 D6 0.00347 0.00001 0.00000 0.00269 0.00276 0.00623 D7 0.01604 0.00004 0.00000 0.00812 0.00808 0.02411 D8 -3.13107 -0.00005 0.00000 0.00227 0.00195 -3.12912 D9 -3.13632 0.00012 0.00000 0.00614 0.00667 -3.12966 D10 -0.00024 0.00003 0.00000 0.00028 0.00054 0.00029 D11 0.09100 0.00003 0.00000 0.02402 0.02390 0.11490 D12 -3.05610 -0.00007 0.00000 0.01816 0.01777 -3.03833 D13 -0.52601 0.00005 0.00000 0.02371 0.02364 -0.50237 D14 2.62655 -0.00003 0.00000 0.02575 0.02509 2.65163 D15 -0.00207 -0.00003 0.00000 -0.00190 -0.00209 -0.00417 D16 3.13142 0.00004 0.00000 -0.00339 -0.00316 3.12827 D17 3.00239 0.00009 0.00000 -0.03637 -0.03693 2.96546 D18 1.36203 0.00016 0.00000 0.00220 0.00234 1.36437 D19 -0.75448 0.00012 0.00000 0.00248 0.00275 -0.75173 D20 -2.89487 0.00024 0.00000 0.01503 0.01511 -2.87976 D21 -1.64603 0.00004 0.00000 0.03481 0.03512 -1.61091 D22 2.52065 0.00000 0.00000 0.03509 0.03553 2.55618 D23 0.38026 0.00013 0.00000 0.04764 0.04789 0.42815 D24 -0.40646 -0.00006 0.00000 -0.04804 -0.04829 -0.45475 D25 0.25823 -0.00007 0.00000 -0.01145 -0.01149 0.24674 D26 2.74074 0.00004 0.00000 -0.04210 -0.04210 2.69865 D27 -2.87775 0.00002 0.00000 -0.00551 -0.00530 -2.88304 D28 0.00246 -0.00002 0.00000 0.00145 0.00125 0.00371 D29 3.13989 -0.00009 0.00000 -0.00288 -0.00320 3.13669 D30 2.30395 0.00010 0.00000 0.01504 0.01508 2.31903 D31 0.24927 0.00006 0.00000 0.01303 0.01303 0.26230 D32 -1.86599 0.00016 0.00000 0.02967 0.02953 -1.83647 D33 2.09685 0.00001 0.00000 -0.05863 -0.05825 2.03861 D34 -0.33042 0.00000 0.00000 -0.01392 -0.01382 -0.34424 D35 -0.45468 -0.00025 0.00000 0.02478 0.02492 -0.42976 D36 1.61184 -0.00032 0.00000 0.03998 0.03952 1.65137 D37 -2.66618 -0.00023 0.00000 0.04375 0.04336 -2.62282 D38 -2.50150 0.00008 0.00000 0.00304 0.00320 -2.49830 D39 -0.43499 0.00001 0.00000 0.01823 0.01781 -0.41718 D40 1.57018 0.00011 0.00000 0.02201 0.02165 1.59182 D41 -0.95919 -0.00015 0.00000 -0.02303 -0.02333 -0.98252 D42 0.54905 0.00005 0.00000 -0.01577 -0.01565 0.53341 D43 -0.19698 0.00006 0.00000 0.02717 0.02715 -0.16983 D44 2.94857 -0.00001 0.00000 0.02847 0.02844 2.97701 D45 2.93273 0.00009 0.00000 0.02701 0.02698 2.95972 D46 -0.20490 0.00002 0.00000 0.02831 0.02828 -0.17663 D47 -1.46185 0.00006 0.00000 -0.01853 -0.01857 -1.48042 D48 -1.65448 0.00009 0.00000 -0.02532 -0.02528 -1.67977 D49 -0.02894 0.00006 0.00000 -0.00181 -0.00183 -0.03077 D50 -3.13971 -0.00001 0.00000 -0.00466 -0.00472 3.13876 D51 1.69229 0.00003 0.00000 -0.01836 -0.01839 1.67390 D52 1.49966 0.00006 0.00000 -0.02515 -0.02511 1.47455 D53 3.12520 0.00003 0.00000 -0.00164 -0.00165 3.12355 D54 0.01444 -0.00004 0.00000 -0.00449 -0.00454 0.00989 D55 1.93115 -0.00016 0.00000 -0.04337 -0.04335 1.88780 D56 -0.02533 -0.00003 0.00000 0.00290 0.00283 -0.02250 D57 -3.12694 -0.00006 0.00000 0.00050 0.00044 -3.12649 D58 -1.21462 -0.00009 0.00000 -0.04475 -0.04471 -1.25934 D59 3.11208 0.00004 0.00000 0.00152 0.00147 3.11355 D60 0.01048 0.00001 0.00000 -0.00088 -0.00092 0.00956 D61 -1.11229 0.00011 0.00000 -0.04692 -0.04649 -1.15878 D62 1.04193 0.00003 0.00000 -0.05393 -0.05346 0.98847 D63 3.05342 0.00005 0.00000 -0.05540 -0.05480 2.99862 D64 0.42572 0.00002 0.00000 -0.05123 -0.05132 0.37440 D65 2.57994 -0.00006 0.00000 -0.05825 -0.05829 2.52165 D66 -1.69175 -0.00004 0.00000 -0.05971 -0.05964 -1.75139 D67 -2.75334 0.00005 0.00000 -0.04899 -0.04910 -2.80244 D68 -0.59912 -0.00003 0.00000 -0.05600 -0.05607 -0.65519 D69 1.41238 -0.00001 0.00000 -0.05746 -0.05741 1.35496 D70 -0.59666 -0.00006 0.00000 0.06950 0.06965 -0.52701 D71 1.51149 0.00000 0.00000 0.07544 0.07547 1.58696 D72 -2.75360 -0.00001 0.00000 0.07211 0.07222 -2.68138 D73 -2.75959 -0.00007 0.00000 0.07325 0.07326 -2.68633 D74 -0.65144 -0.00001 0.00000 0.07919 0.07909 -0.57235 D75 1.36666 -0.00002 0.00000 0.07586 0.07584 1.44249 D76 1.50472 0.00001 0.00000 0.07712 0.07721 1.58193 D77 -2.67031 0.00007 0.00000 0.08307 0.08303 -2.58728 D78 -0.65221 0.00006 0.00000 0.07973 0.07978 -0.57243 D79 -0.64577 -0.00007 0.00000 -0.00371 -0.00264 -0.64842 D80 1.54270 0.00010 0.00000 0.00231 0.00262 1.54533 D81 -2.68042 -0.00003 0.00000 -0.00108 -0.00053 -2.68095 D82 1.46897 -0.00001 0.00000 -0.03135 -0.03138 1.43758 D83 1.61026 -0.00006 0.00000 -0.02238 -0.02247 1.58779 D84 0.42911 -0.00006 0.00000 -0.04642 -0.04647 0.38264 D85 -2.74147 0.00002 0.00000 -0.04348 -0.04351 -2.78499 D86 -0.65366 -0.00001 0.00000 -0.03805 -0.03810 -0.69176 D87 -0.51237 -0.00005 0.00000 -0.02908 -0.02919 -0.54156 D88 -1.69353 -0.00005 0.00000 -0.05312 -0.05318 -1.74671 D89 1.41908 0.00003 0.00000 -0.05018 -0.05023 1.36885 D90 -2.66683 -0.00001 0.00000 -0.03224 -0.03228 -2.69911 D91 -2.52554 -0.00006 0.00000 -0.02327 -0.02337 -2.54891 D92 2.57649 -0.00005 0.00000 -0.04731 -0.04737 2.52913 D93 -0.59408 0.00002 0.00000 -0.04437 -0.04441 -0.63850 D94 -1.71982 -0.00008 0.00000 0.00172 0.00193 -1.71788 D95 0.43980 0.00007 0.00000 0.01559 0.01528 0.45508 D96 2.50525 -0.00003 0.00000 0.00656 0.00648 2.51173 Item Value Threshold Converged? Maximum Force 0.000847 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.188468 0.001800 NO RMS Displacement 0.030747 0.001200 NO Predicted change in Energy=-7.232626D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.870195 -0.068020 -0.349425 2 6 0 1.689047 0.598895 -0.132123 3 6 0 1.671967 -0.663236 -0.599631 4 1 0 4.433221 -0.401454 0.531522 5 1 0 0.959869 1.331504 0.140907 6 1 0 0.932059 -1.380751 -0.882543 7 1 0 4.462604 0.245901 -1.218112 8 8 0 2.981114 -1.145724 -0.763813 9 8 0 3.009771 1.040361 0.045517 10 6 0 -1.346376 0.680802 1.413386 11 6 0 -1.212263 -0.763098 1.202647 12 6 0 -1.938155 -1.386172 0.260164 13 6 0 -2.931881 -0.654525 -0.596034 14 6 0 -2.680881 0.861957 -0.679037 15 6 0 -2.043521 1.437086 0.550448 16 1 0 -0.868104 1.095728 2.298190 17 1 0 -0.509695 -1.292327 1.842946 18 1 0 -1.870773 -2.458172 0.089520 19 1 0 -2.943548 -1.077090 -1.620780 20 1 0 -2.020810 1.084835 -1.546058 21 1 0 -2.165125 2.510439 0.677941 22 1 0 -3.637958 1.379747 -0.889090 23 1 0 -3.945739 -0.842657 -0.178854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291157 0.000000 3 C 2.291089 1.346043 0.000000 4 H 1.097380 2.995265 2.995423 0.000000 5 H 3.266357 1.069094 2.243762 3.901268 0.000000 6 H 3.261919 2.248368 1.068799 3.900864 2.899060 7 H 1.097321 2.999432 2.999450 1.865784 3.910833 8 O 1.457267 2.261010 1.404854 2.083374 3.322741 9 O 1.457676 1.403837 2.260128 2.083565 2.072670 10 C 5.557054 3.407213 3.868989 5.945814 2.713187 11 C 5.359425 3.471921 3.402494 5.696726 3.198876 12 C 5.987157 4.153430 3.780855 6.452731 3.974736 13 C 6.831767 4.810328 4.603858 7.455210 4.430927 14 C 6.624960 4.411869 4.613004 7.326125 3.761362 15 C 6.168237 3.885940 4.420281 6.732664 3.033022 16 H 5.551184 3.562623 4.235951 5.785042 2.837419 17 H 5.048648 3.508858 3.334904 5.190944 3.455582 18 H 6.234117 4.697564 4.030848 6.645735 4.730414 19 H 7.004403 5.146452 4.745208 7.713988 4.913403 20 H 6.120861 3.999799 4.193814 6.941175 3.433823 21 H 6.642967 4.377767 5.140786 7.213787 3.382880 22 H 7.665483 5.436885 5.696742 8.386581 4.712031 23 H 7.856079 5.816448 5.636299 8.420586 5.375334 6 7 8 9 10 6 H 0.000000 7 H 3.901711 0.000000 8 O 2.065904 2.082744 0.000000 9 O 3.322644 2.082943 2.331267 0.000000 10 C 3.835695 6.392040 5.177216 4.579996 0.000000 11 C 3.054117 6.251582 4.647341 4.734658 1.465347 12 C 3.089326 6.768950 5.030462 5.515080 2.439776 13 C 3.942020 7.475036 5.935734 6.211880 2.886987 14 C 4.257286 7.190237 6.008008 5.739366 2.488364 15 C 4.341398 6.846633 5.800443 5.093927 1.342624 16 H 4.414815 6.442285 5.405224 4.485032 1.088019 17 H 3.084600 6.038210 4.359177 4.588989 2.185817 18 H 3.156202 7.009535 5.098186 6.005113 3.446849 19 H 3.956961 7.534158 5.986712 6.534688 3.853220 20 H 3.903691 6.545687 5.532318 5.276536 3.062093 21 H 5.212390 7.256028 6.475334 5.416699 2.135135 22 H 5.339049 8.186145 7.085606 6.721679 3.322841 23 H 4.957583 8.541969 6.958111 7.209383 3.407762 11 12 13 14 15 11 C 0.000000 12 C 1.342913 0.000000 13 C 2.490808 1.501956 0.000000 14 C 2.887625 2.547121 1.539353 0.000000 15 C 2.440730 2.840098 2.545279 1.499545 0.000000 16 H 2.184924 3.385024 3.962208 3.493521 2.133713 17 H 1.087965 2.134128 3.496055 3.964264 3.387163 18 H 2.132127 1.087586 2.202062 3.502886 3.926237 19 H 3.326812 2.155063 1.108513 2.171583 3.441709 20 H 3.409396 3.061886 2.181277 1.112247 2.126013 21 H 3.449537 3.925511 3.496845 2.196563 1.087717 22 H 3.853718 3.443897 2.173176 1.108253 2.148904 23 H 3.063783 2.125686 1.112358 2.180769 3.057375 16 17 18 19 20 16 H 0.000000 17 H 2.457339 0.000000 18 H 4.302763 2.507235 0.000000 19 H 4.938312 4.238793 2.446091 0.000000 20 H 4.013364 4.406781 3.905192 2.351797 0.000000 21 H 2.511748 4.307983 5.011984 4.331330 2.645627 22 H 4.232199 4.938627 4.337078 2.655865 1.770240 23 H 4.400559 4.012017 2.643369 1.771579 3.047921 21 22 23 21 H 0.000000 22 H 2.429669 0.000000 23 H 3.892035 2.353347 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.749629 0.021579 -0.055688 2 6 0 1.541037 0.615357 -0.193333 3 6 0 1.595330 -0.727203 -0.273428 4 1 0 4.248692 -0.016033 0.920921 5 1 0 0.772954 1.358998 -0.196412 6 1 0 0.900002 -1.531074 -0.385855 7 1 0 4.401382 0.100547 -0.934947 8 8 0 2.925860 -1.171930 -0.199108 9 8 0 2.830931 1.153296 -0.060845 10 6 0 -1.609946 0.990467 1.047515 11 6 0 -1.420797 -0.444580 1.275786 12 6 0 -2.051639 -1.347430 0.507467 13 6 0 -2.992480 -0.942906 -0.591192 14 6 0 -2.776218 0.495773 -1.094224 15 6 0 -2.255388 1.431110 -0.044216 16 1 0 -1.215634 1.665530 1.804213 17 1 0 -0.758111 -0.731940 2.089383 18 1 0 -1.942140 -2.418516 0.661181 19 1 0 -2.910408 -1.642773 -1.446909 20 1 0 -2.054749 0.491459 -1.940721 21 1 0 -2.415480 2.488411 -0.243252 22 1 0 -3.726791 0.883679 -1.511554 23 1 0 -4.031215 -1.052229 -0.208547 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2212221 0.4915863 0.4568625 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 343.2450597659 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 -0.000050 0.000755 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590373749682E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 0.9984 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 -0.000032528 0.000000662 -0.000159065 2 6 0.000232503 -0.002175334 -0.000554991 3 6 0.000676289 0.001059939 -0.000232443 4 1 0.000019861 0.000002634 0.000012700 5 1 -0.000124981 0.000333969 0.000036911 6 1 -0.000498802 0.000415103 0.000616409 7 1 0.000073004 0.000038917 -0.000011425 8 8 -0.000088703 -0.000305920 -0.000070449 9 8 -0.000364825 0.000613601 0.000360049 10 6 -0.000303227 -0.000096244 -0.000117163 11 6 -0.000813249 0.000350689 -0.000712972 12 6 0.000425175 0.000488889 0.000248400 13 6 0.000371665 -0.000918770 -0.000135707 14 6 -0.000264365 0.000274984 -0.000881560 15 6 0.000621541 0.000142958 0.000985038 16 1 -0.000103114 -0.000052061 -0.000077572 17 1 -0.000057155 0.000084935 -0.000082731 18 1 -0.000036838 0.000125697 -0.000062672 19 1 -0.000033412 -0.000352104 0.000487650 20 1 -0.000056819 -0.000051890 -0.000019270 21 1 0.000368808 -0.000066354 0.000500068 22 1 -0.000030783 0.000076348 -0.000158267 23 1 0.000019956 0.000009351 0.000029062 ------------------------------------------------------------------- Cartesian Forces: Max 0.002175334 RMS 0.000458072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001239652 RMS 0.000217371 Search for a saddle point. Step number 109 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 77 78 79 81 94 95 96 97 99 100 102 103 107 108 109 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00021 0.00002 0.00013 0.00035 0.00267 Eigenvalues --- 0.00547 0.00589 0.00791 0.00887 0.01049 Eigenvalues --- 0.01444 0.01498 0.01589 0.01652 0.01879 Eigenvalues --- 0.02152 0.02271 0.02427 0.02643 0.02934 Eigenvalues --- 0.03073 0.03343 0.03742 0.04052 0.04655 Eigenvalues --- 0.04932 0.05581 0.05666 0.05683 0.05852 Eigenvalues --- 0.06570 0.07265 0.08518 0.08757 0.08905 Eigenvalues --- 0.09976 0.10201 0.11376 0.13775 0.18334 Eigenvalues --- 0.20666 0.21615 0.22802 0.23041 0.23685 Eigenvalues --- 0.23944 0.25095 0.25416 0.26234 0.26498 Eigenvalues --- 0.26645 0.27608 0.28490 0.29361 0.30241 Eigenvalues --- 0.31952 0.32375 0.32807 0.39288 0.42142 Eigenvalues --- 0.58159 0.59218 0.67705 Eigenvectors required to have negative eigenvalues: R14 R12 D25 D27 R11 1 0.41034 0.30104 -0.23881 -0.23450 0.22750 D41 D22 R8 D21 D23 1 0.21271 0.20474 0.18017 0.17891 0.17595 RFO step: Lambda0=1.017092109D-04 Lambda=-1.23623499D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.799 Iteration 1 RMS(Cart)= 0.04956745 RMS(Int)= 0.00244858 Iteration 2 RMS(Cart)= 0.00301893 RMS(Int)= 0.00085523 Iteration 3 RMS(Cart)= 0.00000992 RMS(Int)= 0.00085521 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07375 0.00002 0.00000 -0.00007 -0.00007 2.07367 R2 2.07364 0.00006 0.00000 0.00007 0.00007 2.07370 R3 2.75384 0.00014 0.00000 0.00062 0.00089 2.75473 R4 2.75461 0.00014 0.00000 0.00026 0.00057 2.75518 R5 2.54365 -0.00124 0.00000 -0.00053 0.00004 2.54369 R6 2.02029 0.00024 0.00000 -0.00144 0.00080 2.02109 R7 2.65287 -0.00014 0.00000 -0.00022 -0.00032 2.65255 R8 7.34336 0.00014 0.00000 0.05863 0.05724 7.40061 R9 2.01974 -0.00009 0.00000 -0.00093 -0.00048 2.01926 R10 2.65479 0.00001 0.00000 -0.00044 -0.00060 2.65419 R11 5.73158 -0.00018 0.00000 0.11885 0.12108 5.85266 R12 6.48899 0.00009 0.00000 0.19207 0.19160 6.68059 R13 5.83798 0.00002 0.00000 0.04477 0.04313 5.88111 R14 7.47757 -0.00015 0.00000 0.07578 0.07660 7.55418 R15 2.76911 -0.00052 0.00000 0.00145 0.00103 2.77013 R16 2.53719 -0.00082 0.00000 0.00029 0.00000 2.53719 R17 2.05606 -0.00013 0.00000 -0.00048 -0.00048 2.05558 R18 2.53774 -0.00081 0.00000 0.00079 0.00077 2.53851 R19 2.05596 -0.00013 0.00000 -0.00031 -0.00031 2.05564 R20 2.83829 -0.00058 0.00000 0.00129 0.00095 2.83924 R21 2.05524 -0.00012 0.00000 -0.00093 -0.00093 2.05431 R22 2.90896 0.00065 0.00000 -0.00026 -0.00106 2.90790 R23 2.09479 -0.00037 0.00000 -0.00215 -0.00101 2.09377 R24 2.10205 -0.00001 0.00000 0.00043 0.00043 2.10248 R25 2.83373 0.00103 0.00000 0.00220 0.00234 2.83607 R26 2.10184 -0.00001 0.00000 0.00005 -0.00071 2.10113 R27 2.09430 0.00009 0.00000 -0.00113 -0.00113 2.09317 R28 2.05549 -0.00005 0.00000 -0.00094 -0.00094 2.05455 A1 2.03247 -0.00003 0.00000 -0.00003 -0.00003 2.03244 A2 1.89293 -0.00003 0.00000 -0.00027 -0.00040 1.89253 A3 1.89271 -0.00002 0.00000 -0.00020 -0.00020 1.89251 A4 1.89213 0.00010 0.00000 0.00009 0.00010 1.89222 A5 1.89192 0.00003 0.00000 0.00012 0.00000 1.89191 A6 1.85380 -0.00006 0.00000 0.00032 0.00061 1.85441 A7 2.37834 0.00008 0.00000 -0.00033 0.00007 2.37840 A8 1.92917 0.00033 0.00000 0.00117 0.00113 1.93030 A9 1.82458 0.00020 0.00000 -0.04565 -0.04745 1.77713 A10 1.97562 -0.00042 0.00000 -0.00078 -0.00115 1.97448 A11 2.52112 -0.00055 0.00000 0.04659 0.04825 2.56937 A12 2.38941 -0.00026 0.00000 -0.00156 -0.00322 2.38619 A13 1.92922 0.00024 0.00000 -0.00036 -0.00013 1.92909 A14 1.96451 0.00003 0.00000 0.00196 0.00339 1.96790 A15 2.00133 0.00002 0.00000 -0.08265 -0.08333 1.91800 A16 0.65882 0.00017 0.00000 -0.01905 -0.01883 0.63999 A17 2.14891 0.00032 0.00000 0.01970 0.01988 2.16879 A18 2.31300 0.00041 0.00000 0.08479 0.08311 2.39611 A19 0.57198 -0.00012 0.00000 -0.00610 -0.00598 0.56600 A20 1.85596 -0.00026 0.00000 -0.00011 -0.00041 1.85555 A21 1.85660 -0.00025 0.00000 -0.00099 -0.00117 1.85543 A22 2.10614 -0.00007 0.00000 -0.00166 -0.00235 2.10378 A23 2.04036 0.00004 0.00000 0.00042 0.00077 2.04113 A24 2.13662 0.00003 0.00000 0.00123 0.00157 2.13820 A25 2.10440 0.00054 0.00000 -0.00068 -0.00063 2.10378 A26 2.04180 -0.00029 0.00000 0.00009 0.00006 2.04187 A27 2.13697 -0.00025 0.00000 0.00060 0.00057 2.13754 A28 1.32491 0.00001 0.00000 -0.00844 -0.00987 1.31504 A29 1.98557 0.00009 0.00000 -0.02314 -0.02374 1.96183 A30 1.45668 -0.00001 0.00000 0.03187 0.03309 1.48977 A31 2.13139 0.00007 0.00000 -0.00661 -0.00632 2.12507 A32 2.13406 0.00004 0.00000 0.00242 0.00227 2.13633 A33 2.01717 -0.00011 0.00000 0.00415 0.00404 2.02121 A34 1.98531 -0.00020 0.00000 -0.00842 -0.00985 1.97547 A35 1.92650 -0.00002 0.00000 0.00582 0.00629 1.93279 A36 1.88268 0.00003 0.00000 -0.00028 -0.00026 1.88242 A37 1.90435 0.00022 0.00000 0.00416 0.00415 1.90851 A38 1.91288 0.00007 0.00000 -0.00081 -0.00007 1.91281 A39 1.84693 -0.00009 0.00000 0.00001 0.00031 1.84724 A40 1.98551 -0.00027 0.00000 -0.00933 -0.00924 1.97628 A41 1.91368 0.00007 0.00000 0.00049 0.00008 1.91376 A42 1.90676 0.00013 0.00000 0.00242 0.00291 1.90967 A43 1.88603 0.00005 0.00000 0.00100 0.00068 1.88671 A44 1.92119 0.00011 0.00000 0.00465 0.00475 1.92593 A45 1.84537 -0.00009 0.00000 0.00153 0.00152 1.84689 A46 1.03869 0.00011 0.00000 -0.01124 -0.01025 1.02843 A47 1.75332 -0.00015 0.00000 0.01656 0.01536 1.76868 A48 1.91859 -0.00009 0.00000 -0.00633 -0.00622 1.91237 A49 1.10740 0.00015 0.00000 -0.02403 -0.02332 1.08408 A50 1.87216 -0.00019 0.00000 0.03867 0.03731 1.90947 A51 1.73238 -0.00010 0.00000 -0.01289 -0.01230 1.72008 A52 2.13132 -0.00009 0.00000 -0.00542 -0.00558 2.12574 A53 2.13953 -0.00017 0.00000 0.00219 0.00225 2.14178 A54 2.01203 0.00026 0.00000 0.00328 0.00337 2.01541 A55 1.41666 0.00000 0.00000 -0.03695 -0.03901 1.37765 A56 1.71790 0.00000 0.00000 0.00632 0.00600 1.72390 D1 2.02526 -0.00001 0.00000 0.00384 0.00378 2.02904 D2 -2.03606 0.00000 0.00000 0.00368 0.00354 -2.03252 D3 -0.00606 0.00006 0.00000 0.00404 0.00390 -0.00216 D4 -2.02524 -0.00003 0.00000 -0.00343 -0.00357 -2.02881 D5 2.03638 0.00000 0.00000 -0.00334 -0.00340 2.03298 D6 0.00623 -0.00010 0.00000 -0.00367 -0.00382 0.00240 D7 0.02411 -0.00017 0.00000 -0.01004 -0.01189 0.01222 D8 -3.12912 0.00001 0.00000 -0.00631 -0.00741 -3.13653 D9 -3.12966 -0.00026 0.00000 -0.00306 -0.00435 -3.13400 D10 0.00029 -0.00008 0.00000 0.00067 0.00014 0.00043 D11 0.11490 -0.00011 0.00000 -0.02007 -0.02065 0.09425 D12 -3.03833 0.00007 0.00000 -0.01634 -0.01616 -3.05449 D13 -0.50237 -0.00008 0.00000 0.06489 0.06345 -0.43891 D14 2.65163 0.00000 0.00000 0.05776 0.05576 2.70739 D15 -0.00417 0.00011 0.00000 0.00195 0.00237 -0.00180 D16 3.12827 0.00005 0.00000 0.00720 0.00804 3.13631 D17 2.96546 0.00001 0.00000 0.01716 0.01723 2.98269 D18 1.36437 -0.00018 0.00000 0.07698 0.07611 1.44048 D19 -0.75173 -0.00015 0.00000 0.09129 0.09019 -0.66154 D20 -2.87976 -0.00032 0.00000 0.08133 0.08074 -2.79902 D21 -1.61091 -0.00009 0.00000 0.06022 0.05999 -1.55092 D22 2.55618 -0.00006 0.00000 0.07452 0.07407 2.63025 D23 0.42815 -0.00023 0.00000 0.06457 0.06462 0.49276 D24 -0.45475 0.00020 0.00000 -0.06855 -0.06721 -0.52196 D25 0.24674 0.00022 0.00000 -0.07038 -0.07318 0.17357 D26 2.69865 0.00002 0.00000 -0.07232 -0.07175 2.62690 D27 -2.88304 0.00003 0.00000 -0.07415 -0.07771 -2.96076 D28 0.00371 0.00001 0.00000 -0.00299 -0.00258 0.00112 D29 3.13669 0.00014 0.00000 -0.00025 0.00071 3.13740 D30 2.31903 -0.00010 0.00000 -0.04390 -0.04409 2.27494 D31 0.26230 -0.00009 0.00000 -0.02021 -0.02002 0.24228 D32 -1.83647 -0.00026 0.00000 -0.03230 -0.03203 -1.86850 D33 2.03861 0.00002 0.00000 0.06476 0.06718 2.10579 D34 -0.34424 -0.00003 0.00000 0.03069 0.03004 -0.31420 D35 -0.42976 0.00019 0.00000 0.11712 0.11631 -0.31344 D36 1.65137 0.00027 0.00000 0.10777 0.10737 1.75874 D37 -2.62282 0.00015 0.00000 0.12426 0.12361 -2.49921 D38 -2.49830 -0.00013 0.00000 -0.01253 -0.01164 -2.50994 D39 -0.41718 -0.00005 0.00000 -0.02188 -0.02058 -0.43776 D40 1.59182 -0.00017 0.00000 -0.00540 -0.00435 1.58747 D41 -0.98252 0.00014 0.00000 0.14031 0.14183 -0.84069 D42 0.53341 0.00003 0.00000 0.03943 0.03883 0.57224 D43 -0.16983 -0.00005 0.00000 -0.02496 -0.02442 -0.19425 D44 2.97701 -0.00003 0.00000 -0.02677 -0.02708 2.94993 D45 2.95972 -0.00002 0.00000 -0.02580 -0.02500 2.93471 D46 -0.17663 0.00000 0.00000 -0.02762 -0.02767 -0.20430 D47 -1.48042 0.00006 0.00000 -0.01681 -0.01606 -1.49648 D48 -1.67977 0.00010 0.00000 -0.03576 -0.03489 -1.71465 D49 -0.03077 -0.00001 0.00000 0.00139 0.00137 -0.02940 D50 3.13876 0.00003 0.00000 -0.00082 -0.00064 3.13812 D51 1.67390 0.00003 0.00000 -0.01591 -0.01543 1.65847 D52 1.47455 0.00007 0.00000 -0.03487 -0.03426 1.44029 D53 3.12355 -0.00004 0.00000 0.00228 0.00200 3.12555 D54 0.00989 0.00000 0.00000 0.00008 -0.00001 0.00988 D55 1.88780 0.00007 0.00000 -0.03521 -0.03686 1.85093 D56 -0.02250 -0.00004 0.00000 -0.00329 -0.00360 -0.02610 D57 -3.12649 0.00005 0.00000 -0.00213 -0.00321 -3.12970 D58 -1.25934 0.00005 0.00000 -0.03330 -0.03405 -1.29339 D59 3.11355 -0.00006 0.00000 -0.00138 -0.00078 3.11277 D60 0.00956 0.00003 0.00000 -0.00021 -0.00040 0.00916 D61 -1.15878 -0.00002 0.00000 0.07703 0.07809 -1.08069 D62 0.98847 0.00011 0.00000 0.08081 0.08114 1.06961 D63 2.99862 0.00000 0.00000 0.08375 0.08472 3.08334 D64 0.37440 0.00008 0.00000 0.04955 0.04904 0.42344 D65 2.52165 0.00021 0.00000 0.05334 0.05209 2.57374 D66 -1.75139 0.00010 0.00000 0.05627 0.05567 -1.69572 D67 -2.80244 0.00000 0.00000 0.04844 0.04866 -2.75378 D68 -0.65519 0.00012 0.00000 0.05223 0.05171 -0.60348 D69 1.35496 0.00002 0.00000 0.05517 0.05529 1.41025 D70 -0.52701 0.00005 0.00000 -0.06747 -0.06661 -0.59362 D71 1.58696 -0.00001 0.00000 -0.07220 -0.07194 1.51502 D72 -2.68138 0.00000 0.00000 -0.06874 -0.06843 -2.74981 D73 -2.68633 0.00006 0.00000 -0.07223 -0.07094 -2.75727 D74 -0.57235 -0.00001 0.00000 -0.07697 -0.07627 -0.64862 D75 1.44249 0.00000 0.00000 -0.07351 -0.07276 1.36973 D76 1.58193 0.00000 0.00000 -0.07412 -0.07360 1.50833 D77 -2.58728 -0.00006 0.00000 -0.07885 -0.07893 -2.66621 D78 -0.57243 -0.00005 0.00000 -0.07540 -0.07542 -0.64785 D79 -0.64842 -0.00004 0.00000 -0.05052 -0.05025 -0.69867 D80 1.54533 -0.00015 0.00000 -0.05426 -0.05547 1.48985 D81 -2.68095 -0.00001 0.00000 -0.05311 -0.05329 -2.73424 D82 1.43758 -0.00001 0.00000 0.04248 0.04229 1.47987 D83 1.58779 0.00001 0.00000 0.03728 0.03629 1.62408 D84 0.38264 -0.00005 0.00000 0.04485 0.04437 0.42701 D85 -2.78499 -0.00010 0.00000 0.04690 0.04624 -2.73874 D86 -0.69176 0.00004 0.00000 0.04729 0.04775 -0.64401 D87 -0.54156 0.00006 0.00000 0.04209 0.04175 -0.49981 D88 -1.74671 -0.00001 0.00000 0.04967 0.04983 -1.69688 D89 1.36885 -0.00005 0.00000 0.05172 0.05170 1.42056 D90 -2.69911 0.00005 0.00000 0.04245 0.04303 -2.65609 D91 -2.54891 0.00007 0.00000 0.03725 0.03703 -2.51188 D92 2.52913 0.00001 0.00000 0.04483 0.04511 2.57423 D93 -0.63850 -0.00004 0.00000 0.04688 0.04698 -0.59152 D94 -1.71788 0.00021 0.00000 -0.03339 -0.03185 -1.74974 D95 0.45508 -0.00004 0.00000 -0.04400 -0.04280 0.41228 D96 2.51173 0.00007 0.00000 -0.03732 -0.03615 2.47558 Item Value Threshold Converged? Maximum Force 0.001240 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.231929 0.001800 NO RMS Displacement 0.050068 0.001200 NO Predicted change in Energy=-1.429987D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.887303 -0.092755 -0.341760 2 6 0 1.731189 0.634817 -0.082664 3 6 0 1.670677 -0.590559 -0.636449 4 1 0 4.436365 -0.505916 0.513802 5 1 0 1.027598 1.375742 0.233334 6 1 0 0.904329 -1.258019 -0.966595 7 1 0 4.492280 0.259580 -1.186778 8 8 0 2.962027 -1.108124 -0.829507 9 8 0 3.065485 1.015479 0.129548 10 6 0 -1.355511 0.684506 1.394272 11 6 0 -1.210464 -0.759929 1.190792 12 6 0 -1.949425 -1.396713 0.267233 13 6 0 -2.969258 -0.673257 -0.565795 14 6 0 -2.682073 0.832301 -0.702568 15 6 0 -2.055409 1.429221 0.523533 16 1 0 -0.884242 1.107522 2.278691 17 1 0 -0.487723 -1.276777 1.818344 18 1 0 -1.874357 -2.468007 0.098514 19 1 0 -3.044481 -1.125738 -1.574364 20 1 0 -1.996224 1.005705 -1.560354 21 1 0 -2.188138 2.501837 0.641553 22 1 0 -3.620308 1.364791 -0.953713 23 1 0 -3.964620 -0.821677 -0.091381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290266 0.000000 3 C 2.290869 1.346063 0.000000 4 H 1.097341 2.995833 2.996543 0.000000 5 H 3.265752 1.069517 2.244195 3.903715 0.000000 6 H 3.262881 2.246744 1.068545 3.902884 2.896847 7 H 1.097357 2.997248 2.997840 1.865766 3.907245 8 O 1.457740 2.260659 1.404539 2.083460 3.322835 9 O 1.457979 1.403667 2.260884 2.083652 2.072087 10 C 5.577190 3.422211 3.861015 5.978140 2.739488 11 C 5.364799 3.495759 3.415914 5.692936 3.238323 12 C 6.011536 4.218585 3.817285 6.452334 4.068208 13 C 6.884737 4.902926 4.641210 7.485772 4.562002 14 C 6.643991 4.460960 4.579883 7.344558 3.864311 15 C 6.195238 3.916233 4.394176 6.774066 3.097096 16 H 5.574503 3.555268 4.231918 5.833256 2.812571 17 H 5.020838 3.491646 3.339999 5.151960 3.441556 18 H 6.247591 4.760284 4.078265 6.621742 4.818083 19 H 7.115898 5.303938 4.837233 7.791513 5.109501 20 H 6.107985 4.026753 4.104610 6.925700 3.535215 21 H 6.679057 4.401293 5.107509 7.276464 3.431572 22 H 7.672232 5.470842 5.649652 8.400185 4.797106 23 H 7.889659 5.879090 5.666312 8.428671 5.464094 6 7 8 9 10 6 H 0.000000 7 H 3.901920 0.000000 8 O 2.067699 2.083251 0.000000 9 O 3.322788 2.083229 2.332419 0.000000 10 C 3.801839 6.406173 5.176857 4.610236 0.000000 11 C 3.061823 6.262071 4.648928 4.749953 1.465891 12 C 3.112150 6.808305 5.040682 5.566592 2.440169 13 C 3.937927 7.545221 5.953049 6.305034 2.879160 14 C 4.159499 7.213447 5.969692 5.810369 2.485629 15 C 4.266355 6.867711 5.783035 5.152665 1.342626 16 H 4.396209 6.452556 5.418835 4.497514 1.087765 17 H 3.113526 6.015944 4.352049 4.553214 2.186213 18 H 3.212417 7.044557 5.108925 6.044640 3.447685 19 H 3.997498 7.672816 6.052542 6.694760 3.865541 20 H 3.726957 6.541938 5.439362 5.336362 3.040313 21 H 5.126988 7.280007 6.459104 5.483791 2.136011 22 H 5.229879 8.190842 7.032628 6.781983 3.332435 23 H 4.966192 8.595823 6.971751 7.269548 3.359048 11 12 13 14 15 11 C 0.000000 12 C 1.343323 0.000000 13 C 2.487260 1.502460 0.000000 14 C 2.878479 2.538857 1.538793 0.000000 15 C 2.439578 2.839512 2.538142 1.500782 0.000000 16 H 2.185708 3.384047 3.950894 3.492255 2.134409 17 H 1.087800 2.134689 3.493761 3.952010 3.384760 18 H 2.133390 1.087093 2.204823 3.490869 3.924513 19 H 3.338191 2.159643 1.107976 2.173772 3.450689 20 H 3.362096 3.018920 2.180563 1.111870 2.127312 21 H 3.449149 3.923748 3.485550 2.199542 1.087222 22 H 3.862730 3.450865 2.174393 1.107657 2.152978 23 H 3.038611 2.126096 1.112583 2.180394 3.014921 16 17 18 19 20 16 H 0.000000 17 H 2.460495 0.000000 18 H 4.303244 2.509899 0.000000 19 H 4.949759 4.250916 2.443235 0.000000 20 H 3.998142 4.347517 3.851411 2.375308 0.000000 21 H 2.514851 4.307455 5.009261 4.336233 2.669015 22 H 4.242720 4.947249 4.341183 2.630498 1.770481 23 H 4.339099 3.992866 2.667520 1.771538 3.061338 21 22 23 21 H 0.000000 22 H 2.426697 0.000000 23 H 3.839118 2.375460 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.764162 -0.032263 -0.044623 2 6 0 1.580549 0.645437 -0.178332 3 6 0 1.586928 -0.694350 -0.308009 4 1 0 4.254126 -0.123993 0.932964 5 1 0 0.840278 1.417271 -0.166643 6 1 0 0.861500 -1.465208 -0.454023 7 1 0 4.425013 0.055543 -0.916264 8 8 0 2.899270 -1.189799 -0.237175 9 8 0 2.886860 1.131805 -0.013165 10 6 0 -1.610623 1.033149 0.995392 11 6 0 -1.421834 -0.392227 1.280873 12 6 0 -2.075098 -1.323736 0.566692 13 6 0 -3.042230 -0.951743 -0.521271 14 6 0 -2.775281 0.440818 -1.119098 15 6 0 -2.256353 1.427040 -0.113899 16 1 0 -1.216978 1.738225 1.724188 17 1 0 -0.739210 -0.647809 2.088344 18 1 0 -1.966122 -2.388034 0.759473 19 1 0 -3.030974 -1.707388 -1.331509 20 1 0 -2.029290 0.358790 -1.939478 21 1 0 -2.418951 2.473775 -0.358768 22 1 0 -3.701874 0.822881 -1.590645 23 1 0 -4.067882 -0.982856 -0.091258 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2365221 0.4865031 0.4528690 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.9028233131 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.013126 -0.000283 0.003042 Ang= 1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590161014622E-01 A.U. after 13 cycles NFock= 12 Conv=0.77D-08 -V/T= 0.9984 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 -0.000011552 -0.000028181 -0.000075007 2 6 -0.000219231 -0.001531951 -0.000752933 3 6 0.000655154 0.001308399 0.000169158 4 1 0.000011075 -0.000001752 0.000015537 5 1 0.000011047 0.000013297 0.000133672 6 1 -0.000433517 0.000117989 0.000480100 7 1 0.000041347 0.000008633 -0.000004859 8 8 -0.000024098 -0.000138258 -0.000067458 9 8 -0.000236153 0.000210137 0.000157617 10 6 -0.000198655 -0.000255490 -0.000134228 11 6 -0.000694709 0.000085157 -0.000804089 12 6 0.000521962 0.000673038 0.000403562 13 6 0.000195859 -0.001019801 -0.000022789 14 6 -0.000158556 0.000460134 -0.000618889 15 6 0.000210618 0.000178542 0.000632271 16 1 -0.000055636 -0.000049965 -0.000084252 17 1 -0.000074141 0.000041323 -0.000031326 18 1 -0.000099377 0.000102308 -0.000003193 19 1 0.000208763 -0.000238063 0.000537603 20 1 -0.000019265 0.000084665 -0.000195148 21 1 0.000439591 -0.000029193 0.000401083 22 1 -0.000049196 0.000050045 -0.000052966 23 1 -0.000021329 -0.000041012 -0.000083464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531951 RMS 0.000397638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001303412 RMS 0.000194575 Search for a saddle point. Step number 110 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 77 78 94 95 96 97 98 99 100 101 102 103 107 109 110 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00032 -0.00001 0.00009 0.00046 0.00231 Eigenvalues --- 0.00544 0.00590 0.00786 0.00887 0.01050 Eigenvalues --- 0.01448 0.01499 0.01583 0.01656 0.01888 Eigenvalues --- 0.02148 0.02266 0.02430 0.02646 0.02937 Eigenvalues --- 0.03088 0.03395 0.03820 0.04035 0.04633 Eigenvalues --- 0.05024 0.05604 0.05670 0.05701 0.05838 Eigenvalues --- 0.06509 0.07265 0.08512 0.08705 0.08905 Eigenvalues --- 0.09968 0.10205 0.11315 0.13771 0.18452 Eigenvalues --- 0.20551 0.21562 0.22740 0.23028 0.23671 Eigenvalues --- 0.23939 0.25094 0.25403 0.26225 0.26485 Eigenvalues --- 0.26627 0.27605 0.28492 0.29309 0.30206 Eigenvalues --- 0.31891 0.32362 0.32803 0.39293 0.42127 Eigenvalues --- 0.58014 0.59189 0.67721 Eigenvectors required to have negative eigenvalues: R14 R12 A15 D17 R13 1 -0.61231 0.24271 -0.19238 0.17488 -0.17042 D25 A18 D58 A29 D55 1 0.15909 0.15723 -0.15674 -0.15427 -0.15360 RFO step: Lambda0=8.757491154D-05 Lambda=-1.64416898D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.03593797 RMS(Int)= 0.00238741 Iteration 2 RMS(Cart)= 0.00269157 RMS(Int)= 0.00057274 Iteration 3 RMS(Cart)= 0.00000636 RMS(Int)= 0.00057272 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07367 0.00002 0.00000 0.00000 0.00000 2.07367 R2 2.07370 0.00003 0.00000 -0.00002 -0.00002 2.07368 R3 2.75473 -0.00006 0.00000 -0.00028 -0.00013 2.75460 R4 2.75518 0.00003 0.00000 0.00003 0.00018 2.75536 R5 2.54369 -0.00130 0.00000 -0.00022 0.00013 2.54382 R6 2.02109 0.00002 0.00000 -0.00016 0.00133 2.02242 R7 2.65255 -0.00008 0.00000 -0.00013 -0.00020 2.65234 R8 7.40061 0.00004 0.00000 -0.03595 -0.03703 7.36358 R9 2.01926 0.00002 0.00000 -0.00060 -0.00026 2.01900 R10 2.65419 0.00004 0.00000 0.00015 0.00009 2.65429 R11 5.85266 -0.00011 0.00000 -0.10698 -0.10524 5.74742 R12 6.68059 0.00006 0.00000 -0.22272 -0.22303 6.45755 R13 5.88111 -0.00001 0.00000 -0.00650 -0.00727 5.87384 R14 7.55418 -0.00018 0.00000 0.07195 0.07238 7.62655 R15 2.77013 -0.00043 0.00000 0.00024 0.00004 2.77017 R16 2.53719 -0.00052 0.00000 0.00014 -0.00008 2.53712 R17 2.05558 -0.00011 0.00000 0.00001 0.00001 2.05559 R18 2.53851 -0.00098 0.00000 -0.00007 0.00001 2.53852 R19 2.05564 -0.00009 0.00000 -0.00004 -0.00004 2.05561 R20 2.83924 -0.00047 0.00000 -0.00031 -0.00025 2.83899 R21 2.05431 -0.00011 0.00000 -0.00010 -0.00010 2.05421 R22 2.90790 0.00078 0.00000 0.00055 -0.00002 2.90788 R23 2.09377 -0.00041 0.00000 -0.00082 -0.00051 2.09326 R24 2.10248 -0.00001 0.00000 0.00008 0.00008 2.10256 R25 2.83607 0.00068 0.00000 0.00078 0.00075 2.83681 R26 2.10113 0.00014 0.00000 0.00086 -0.00006 2.10106 R27 2.09317 0.00008 0.00000 -0.00005 -0.00005 2.09311 R28 2.05455 -0.00004 0.00000 -0.00004 -0.00004 2.05452 A1 2.03244 -0.00002 0.00000 0.00001 0.00001 2.03245 A2 1.89253 0.00001 0.00000 0.00018 0.00010 1.89262 A3 1.89251 0.00002 0.00000 -0.00014 -0.00018 1.89232 A4 1.89222 0.00009 0.00000 -0.00008 -0.00007 1.89216 A5 1.89191 0.00006 0.00000 0.00012 0.00009 1.89201 A6 1.85441 -0.00017 0.00000 -0.00010 0.00005 1.85447 A7 2.37840 0.00011 0.00000 0.00053 0.00085 2.37925 A8 1.93030 0.00012 0.00000 -0.00035 -0.00029 1.93001 A9 1.77713 0.00020 0.00000 0.04979 0.04890 1.82603 A10 1.97448 -0.00023 0.00000 -0.00019 -0.00058 1.97390 A11 2.56937 -0.00033 0.00000 -0.04889 -0.04810 2.52127 A12 2.38619 -0.00018 0.00000 -0.00013 -0.00073 2.38545 A13 1.92909 0.00028 0.00000 0.00029 0.00030 1.92939 A14 1.96790 -0.00010 0.00000 -0.00018 0.00042 1.96832 A15 1.91800 0.00002 0.00000 0.05890 0.05799 1.97599 A16 0.63999 0.00013 0.00000 0.02164 0.02179 0.66178 A17 2.16879 0.00022 0.00000 -0.02065 -0.02127 2.14753 A18 2.39611 0.00028 0.00000 -0.07194 -0.07207 2.32403 A19 0.56600 -0.00011 0.00000 -0.00809 -0.00811 0.55789 A20 1.85555 -0.00018 0.00000 -0.00013 -0.00023 1.85532 A21 1.85543 -0.00005 0.00000 0.00029 0.00016 1.85558 A22 2.10378 0.00001 0.00000 -0.00001 -0.00027 2.10352 A23 2.04113 -0.00001 0.00000 0.00007 0.00020 2.04133 A24 2.13820 0.00000 0.00000 -0.00005 0.00007 2.13827 A25 2.10378 0.00040 0.00000 -0.00030 0.00003 2.10381 A26 2.04187 -0.00021 0.00000 -0.00006 -0.00023 2.04164 A27 2.13754 -0.00020 0.00000 0.00036 0.00020 2.13774 A28 1.31504 -0.00003 0.00000 0.00628 0.00534 1.32038 A29 1.96183 0.00009 0.00000 0.03856 0.03861 2.00044 A30 1.48977 0.00002 0.00000 -0.04092 -0.04023 1.44954 A31 2.12507 0.00012 0.00000 -0.00016 -0.00021 2.12486 A32 2.13633 0.00000 0.00000 0.00083 0.00049 2.13682 A33 2.02121 -0.00012 0.00000 -0.00072 -0.00032 2.02089 A34 1.97547 -0.00014 0.00000 -0.00021 -0.00049 1.97497 A35 1.93279 -0.00004 0.00000 0.00008 0.00054 1.93333 A36 1.88242 0.00003 0.00000 0.00011 -0.00009 1.88234 A37 1.90851 0.00016 0.00000 0.00109 0.00044 1.90895 A38 1.91281 0.00006 0.00000 -0.00050 -0.00008 1.91273 A39 1.84724 -0.00007 0.00000 -0.00063 -0.00033 1.84691 A40 1.97628 -0.00031 0.00000 -0.00116 -0.00060 1.97568 A41 1.91376 0.00009 0.00000 0.00018 -0.00043 1.91333 A42 1.90967 0.00016 0.00000 -0.00030 -0.00016 1.90951 A43 1.88671 0.00007 0.00000 0.00084 0.00073 1.88744 A44 1.92593 0.00010 0.00000 0.00039 0.00028 1.92621 A45 1.84689 -0.00009 0.00000 0.00015 0.00024 1.84712 A46 1.02843 0.00006 0.00000 0.00928 0.00969 1.03812 A47 1.76868 -0.00012 0.00000 -0.02506 -0.02552 1.74317 A48 1.91237 -0.00013 0.00000 0.01645 0.01653 1.92889 A49 1.08408 0.00009 0.00000 0.01523 0.01553 1.09960 A50 1.90947 -0.00015 0.00000 -0.04149 -0.04201 1.86746 A51 1.72008 -0.00012 0.00000 0.02406 0.02450 1.74458 A52 2.12574 -0.00010 0.00000 -0.00011 -0.00016 2.12558 A53 2.14178 -0.00015 0.00000 -0.00105 -0.00117 2.14061 A54 2.01541 0.00025 0.00000 0.00116 0.00133 2.01674 A55 1.37765 0.00003 0.00000 0.00221 0.00118 1.37883 A56 1.72390 -0.00005 0.00000 0.01326 0.01345 1.73735 D1 2.02904 -0.00003 0.00000 -0.00021 -0.00021 2.02884 D2 -2.03252 0.00001 0.00000 -0.00013 -0.00017 -2.03269 D3 -0.00216 0.00003 0.00000 -0.00008 -0.00007 -0.00223 D4 -2.02881 0.00000 0.00000 -0.00036 -0.00043 -2.02924 D5 2.03298 -0.00003 0.00000 -0.00036 -0.00039 2.03259 D6 0.00240 -0.00007 0.00000 -0.00027 -0.00038 0.00202 D7 0.01222 -0.00012 0.00000 0.00549 0.00373 0.01595 D8 -3.13653 0.00005 0.00000 0.00346 0.00224 -3.13429 D9 -3.13400 -0.00025 0.00000 0.00142 0.00069 -3.13331 D10 0.00043 -0.00008 0.00000 -0.00062 -0.00080 -0.00037 D11 0.09425 -0.00013 0.00000 0.00150 0.00072 0.09498 D12 -3.05449 0.00004 0.00000 -0.00054 -0.00077 -3.05527 D13 -0.43891 -0.00016 0.00000 -0.05547 -0.05734 -0.49626 D14 2.70739 -0.00003 0.00000 -0.05133 -0.05426 2.65314 D15 -0.00180 0.00010 0.00000 0.00054 0.00073 -0.00108 D16 3.13631 0.00000 0.00000 -0.00252 -0.00155 3.13476 D17 2.98269 -0.00003 0.00000 0.01407 0.01320 2.99589 D18 1.44048 -0.00021 0.00000 -0.05016 -0.05110 1.38937 D19 -0.66154 -0.00015 0.00000 -0.06347 -0.06445 -0.72598 D20 -2.79902 -0.00031 0.00000 -0.05869 -0.05943 -2.85845 D21 -1.55092 -0.00009 0.00000 -0.06149 -0.06140 -1.61232 D22 2.63025 -0.00003 0.00000 -0.07480 -0.07474 2.55551 D23 0.49276 -0.00020 0.00000 -0.07002 -0.06972 0.42304 D24 -0.52196 0.00019 0.00000 0.07358 0.07418 -0.44778 D25 0.17357 0.00014 0.00000 0.06033 0.05885 0.23242 D26 2.62690 0.00002 0.00000 0.07564 0.07569 2.70259 D27 -2.96076 -0.00003 0.00000 0.06239 0.06036 -2.90039 D28 0.00112 0.00003 0.00000 0.00042 0.00052 0.00165 D29 3.13740 0.00016 0.00000 -0.00109 -0.00059 3.13680 D30 2.27494 -0.00009 0.00000 0.02120 0.02125 2.29619 D31 0.24228 -0.00004 0.00000 0.00209 0.00236 0.24464 D32 -1.86850 -0.00021 0.00000 0.00476 0.00532 -1.86317 D33 2.10579 0.00004 0.00000 -0.00833 -0.00700 2.09879 D34 -0.31420 -0.00002 0.00000 -0.00811 -0.00850 -0.32269 D35 -0.31344 0.00011 0.00000 -0.09718 -0.09732 -0.41076 D36 1.75874 0.00022 0.00000 -0.09808 -0.09784 1.66090 D37 -2.49921 0.00011 0.00000 -0.11173 -0.11193 -2.61114 D38 -2.50994 -0.00014 0.00000 0.00632 0.00605 -2.50389 D39 -0.43776 -0.00003 0.00000 0.00542 0.00553 -0.43223 D40 1.58747 -0.00014 0.00000 -0.00823 -0.00856 1.57891 D41 -0.84069 0.00018 0.00000 -0.08645 -0.08525 -0.92594 D42 0.57224 0.00003 0.00000 -0.01780 -0.01816 0.55408 D43 -0.19425 -0.00006 0.00000 -0.00174 -0.00141 -0.19566 D44 2.94993 -0.00001 0.00000 -0.00109 -0.00126 2.94867 D45 2.93471 -0.00005 0.00000 -0.00128 -0.00080 2.93391 D46 -0.20430 0.00000 0.00000 -0.00064 -0.00065 -0.20495 D47 -1.49648 0.00000 0.00000 0.02824 0.02862 -1.46786 D48 -1.71465 0.00004 0.00000 0.04454 0.04500 -1.66965 D49 -0.02940 -0.00004 0.00000 0.00074 0.00086 -0.02854 D50 3.13812 0.00004 0.00000 0.00055 0.00071 3.13883 D51 1.65847 -0.00002 0.00000 0.02776 0.02797 1.68644 D52 1.44029 0.00003 0.00000 0.04406 0.04436 1.48465 D53 3.12555 -0.00006 0.00000 0.00026 0.00021 3.12576 D54 0.00988 0.00003 0.00000 0.00007 0.00006 0.00994 D55 1.85093 0.00006 0.00000 0.04876 0.04796 1.89889 D56 -0.02610 -0.00002 0.00000 -0.00026 -0.00055 -0.02664 D57 -3.12970 0.00006 0.00000 0.00120 0.00054 -3.12916 D58 -1.29339 0.00001 0.00000 0.04808 0.04780 -1.24559 D59 3.11277 -0.00007 0.00000 -0.00094 -0.00070 3.11206 D60 0.00916 0.00001 0.00000 0.00051 0.00038 0.00954 D61 -1.08069 0.00000 0.00000 -0.02757 -0.02682 -1.10750 D62 1.06961 0.00007 0.00000 -0.02623 -0.02619 1.04343 D63 3.08334 -0.00002 0.00000 -0.02688 -0.02634 3.05701 D64 0.42344 0.00005 0.00000 0.00298 0.00280 0.42623 D65 2.57374 0.00013 0.00000 0.00432 0.00343 2.57716 D66 -1.69572 0.00004 0.00000 0.00367 0.00328 -1.69244 D67 -2.75378 -0.00002 0.00000 0.00164 0.00179 -2.75199 D68 -0.60348 0.00005 0.00000 0.00298 0.00243 -0.60106 D69 1.41025 -0.00003 0.00000 0.00234 0.00227 1.41252 D70 -0.59362 0.00006 0.00000 -0.00345 -0.00302 -0.59664 D71 1.51502 0.00000 0.00000 -0.00302 -0.00279 1.51223 D72 -2.74981 0.00003 0.00000 -0.00291 -0.00284 -2.75265 D73 -2.75727 0.00010 0.00000 -0.00422 -0.00370 -2.76097 D74 -0.64862 0.00004 0.00000 -0.00379 -0.00348 -0.65210 D75 1.36973 0.00007 0.00000 -0.00369 -0.00352 1.36621 D76 1.50833 0.00006 0.00000 -0.00380 -0.00352 1.50482 D77 -2.66621 0.00000 0.00000 -0.00337 -0.00329 -2.66950 D78 -0.64785 0.00003 0.00000 -0.00327 -0.00334 -0.65119 D79 -0.69867 -0.00002 0.00000 0.03472 0.03454 -0.66413 D80 1.48985 -0.00011 0.00000 0.03528 0.03460 1.52445 D81 -2.73424 0.00000 0.00000 0.03490 0.03455 -2.69969 D82 1.47987 -0.00003 0.00000 -0.00230 -0.00262 1.47725 D83 1.62408 -0.00003 0.00000 -0.00213 -0.00285 1.62123 D84 0.42701 -0.00005 0.00000 0.00173 0.00137 0.42838 D85 -2.73874 -0.00013 0.00000 0.00188 0.00148 -2.73727 D86 -0.64401 0.00002 0.00000 -0.00237 -0.00220 -0.64622 D87 -0.49981 0.00001 0.00000 -0.00220 -0.00243 -0.50223 D88 -1.69688 0.00000 0.00000 0.00166 0.00179 -1.69509 D89 1.42056 -0.00009 0.00000 0.00181 0.00190 1.42245 D90 -2.65609 0.00003 0.00000 -0.00323 -0.00305 -2.65914 D91 -2.51188 0.00003 0.00000 -0.00307 -0.00327 -2.51515 D92 2.57423 0.00001 0.00000 0.00080 0.00094 2.57518 D93 -0.59152 -0.00008 0.00000 0.00095 0.00105 -0.59047 D94 -1.74974 0.00028 0.00000 0.01641 0.01673 -1.73301 D95 0.41228 0.00000 0.00000 0.01564 0.01619 0.42847 D96 2.47558 0.00010 0.00000 0.01659 0.01700 2.49258 Item Value Threshold Converged? Maximum Force 0.001303 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.209868 0.001800 NO RMS Displacement 0.036945 0.001200 NO Predicted change in Energy=-3.868150D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.878635 -0.061707 -0.351985 2 6 0 1.696886 0.592612 -0.111699 3 6 0 1.681981 -0.658505 -0.608243 4 1 0 4.447850 -0.413397 0.517764 5 1 0 0.966391 1.319560 0.176906 6 1 0 0.940458 -1.369076 -0.902742 7 1 0 4.464980 0.274927 -1.216301 8 8 0 2.991653 -1.133680 -0.786666 9 8 0 3.016206 1.034011 0.074156 10 6 0 -1.359689 0.680248 1.412234 11 6 0 -1.213149 -0.761660 1.192403 12 6 0 -1.944208 -1.386957 0.254808 13 6 0 -2.957022 -0.653077 -0.577425 14 6 0 -2.666027 0.853316 -0.695589 15 6 0 -2.050590 1.435685 0.543611 16 1 0 -0.896718 1.092382 2.306129 17 1 0 -0.496008 -1.286134 1.820018 18 1 0 -1.868588 -2.456130 0.073668 19 1 0 -3.026731 -1.094496 -1.590985 20 1 0 -1.971520 1.034006 -1.544817 21 1 0 -2.183023 2.506882 0.674019 22 1 0 -3.600924 1.389879 -0.950359 23 1 0 -3.955825 -0.804661 -0.111218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290393 0.000000 3 C 2.290660 1.346133 0.000000 4 H 1.097340 2.996011 2.996331 0.000000 5 H 3.266311 1.070219 2.245278 3.903829 0.000000 6 H 3.262734 2.246365 1.068409 3.902942 2.897426 7 H 1.097344 2.997234 2.997684 1.865761 3.907993 8 O 1.457674 2.260993 1.404588 2.083471 3.323936 9 O 1.458073 1.403560 2.260627 2.083599 2.072158 10 C 5.577006 3.416533 3.889260 5.976926 2.710240 11 C 5.366687 3.464540 3.410975 5.711684 3.180111 12 C 6.002498 4.160599 3.797993 6.471117 3.975285 13 C 6.864893 4.840197 4.639109 7.489260 4.455725 14 C 6.617245 4.409524 4.604173 7.326938 3.764717 15 C 6.180614 3.896637 4.432211 6.756441 3.041403 16 H 5.585829 3.580844 4.267185 5.833526 2.838375 17 H 5.035307 3.474190 3.321748 5.186449 3.409995 18 H 6.240594 4.694869 4.037697 6.653372 4.722669 19 H 7.091252 5.229453 4.829890 7.796157 4.989802 20 H 6.070234 3.963061 4.133986 6.896196 3.417191 21 H 6.662885 4.397212 5.157726 7.247132 3.402303 22 H 7.642575 5.422709 5.676444 8.377944 4.704895 23 H 7.873291 5.822843 5.661559 8.436258 5.368755 6 7 8 9 10 6 H 0.000000 7 H 3.901708 0.000000 8 O 2.067919 2.083135 0.000000 9 O 3.322332 2.083370 2.332489 0.000000 10 C 3.853507 6.403143 5.201892 4.589560 0.000000 11 C 3.065389 6.254400 4.662132 4.728885 1.465911 12 C 3.108301 6.782603 5.050895 5.522628 2.440211 13 C 3.976033 7.507028 5.971725 6.241016 2.878883 14 C 4.241305 7.173349 5.997149 5.736979 2.485838 15 C 4.347987 6.848160 5.813389 5.104327 1.342585 16 H 4.441941 6.467113 5.444278 4.505118 1.087771 17 H 3.079567 6.022254 4.356813 4.557055 2.186067 18 H 3.166354 7.016892 5.109891 6.003524 3.447840 19 H 4.035797 7.625053 6.072019 6.619692 3.866272 20 H 3.829710 6.489426 5.468706 5.243900 3.040334 21 H 5.221625 7.262980 6.493426 5.437019 2.135283 22 H 5.313967 8.146941 7.060965 6.705422 3.332950 23 H 4.991859 8.561347 6.987985 7.212786 3.356453 11 12 13 14 15 11 C 0.000000 12 C 1.343327 0.000000 13 C 2.487001 1.502327 0.000000 14 C 2.878109 2.538326 1.538785 0.000000 15 C 2.439377 2.839372 2.537965 1.501178 0.000000 16 H 2.185860 3.384121 3.950489 3.492552 2.134420 17 H 1.087780 2.134790 3.493578 3.951520 3.384411 18 H 2.133635 1.087042 2.204453 3.490000 3.924308 19 H 3.338728 2.159709 1.107706 2.173893 3.451256 20 H 3.360345 3.016697 2.180209 1.111835 2.128176 21 H 3.448586 3.923615 3.485761 2.200773 1.087203 22 H 3.862903 3.450791 2.174248 1.107628 2.153504 23 H 3.037029 2.125946 1.112624 2.180356 3.012950 16 17 18 19 20 16 H 0.000000 17 H 2.460530 0.000000 18 H 4.303528 2.510499 0.000000 19 H 4.950443 4.251614 2.442624 0.000000 20 H 3.998549 4.345377 3.848525 2.376158 0.000000 21 H 2.513798 4.306542 5.009070 4.337281 2.671579 22 H 4.243342 4.947377 4.340669 2.629110 1.770589 23 H 4.335951 3.991469 2.667975 1.771138 3.061596 21 22 23 21 H 0.000000 22 H 2.428321 0.000000 23 H 3.837413 2.376155 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.757346 0.020414 -0.059275 2 6 0 1.547566 0.610587 -0.179547 3 6 0 1.603983 -0.731181 -0.272004 4 1 0 4.263839 -0.025037 0.913121 5 1 0 0.778228 1.354549 -0.176439 6 1 0 0.906548 -1.532390 -0.386664 7 1 0 4.402285 0.108953 -0.942666 8 8 0 2.935294 -1.174219 -0.207236 9 8 0 2.836238 1.150626 -0.046649 10 6 0 -1.622366 1.005526 1.032169 11 6 0 -1.422402 -0.426789 1.271722 12 6 0 -2.060108 -1.340003 0.520791 13 6 0 -3.021274 -0.940698 -0.562584 14 6 0 -2.759830 0.472338 -1.112889 15 6 0 -2.260386 1.429940 -0.070254 16 1 0 -1.242932 1.689632 1.787997 17 1 0 -0.744776 -0.702582 2.076724 18 1 0 -1.943306 -2.409121 0.678921 19 1 0 -2.998520 -1.669753 -1.396235 20 1 0 -2.004385 0.422134 -1.927112 21 1 0 -2.429793 2.482962 -0.281102 22 1 0 -3.684579 0.861442 -1.582228 23 1 0 -4.050033 -0.992843 -0.142025 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2303790 0.4892248 0.4549445 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 343.1379563671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.007846 0.000658 -0.002644 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590469515091E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9984 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 -0.000004833 0.000005137 -0.000052331 2 6 -0.000142077 -0.001551946 -0.000545861 3 6 0.000462142 0.001481633 0.000093370 4 1 0.000013976 -0.000003149 0.000013039 5 1 0.000117332 -0.000158456 -0.000005994 6 1 -0.000383847 0.000100254 0.000433655 7 1 0.000041189 0.000021860 -0.000003214 8 8 -0.000059842 -0.000118215 -0.000037401 9 8 -0.000177424 0.000204605 0.000108299 10 6 -0.000194332 -0.000363390 -0.000152364 11 6 -0.000688537 0.000045494 -0.000748623 12 6 0.000499340 0.000596913 0.000483842 13 6 0.000118540 -0.000926256 0.000058287 14 6 -0.000084904 0.000550710 -0.000422587 15 6 0.000115770 0.000152909 0.000444844 16 1 -0.000040104 -0.000049908 -0.000085286 17 1 -0.000073598 0.000026324 -0.000026061 18 1 -0.000052147 0.000084645 0.000013359 19 1 0.000234841 -0.000269968 0.000416492 20 1 0.000005848 0.000145583 -0.000157543 21 1 0.000348666 -0.000023711 0.000282877 22 1 -0.000022917 0.000086454 -0.000035456 23 1 -0.000033083 -0.000037523 -0.000075347 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551946 RMS 0.000378820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001390568 RMS 0.000186030 Search for a saddle point. Step number 111 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 77 78 79 81 83 88 92 93 94 95 96 97 99 100 101 102 103 106 107 108 109 110 111 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00058 0.00000 0.00011 0.00056 0.00186 Eigenvalues --- 0.00527 0.00578 0.00755 0.00887 0.01041 Eigenvalues --- 0.01451 0.01488 0.01593 0.01659 0.01887 Eigenvalues --- 0.02151 0.02268 0.02430 0.02651 0.02936 Eigenvalues --- 0.03073 0.03402 0.03875 0.04036 0.04662 Eigenvalues --- 0.05022 0.05608 0.05667 0.05684 0.05832 Eigenvalues --- 0.06519 0.07266 0.08517 0.08689 0.08905 Eigenvalues --- 0.09973 0.10204 0.11315 0.13723 0.18278 Eigenvalues --- 0.20594 0.21548 0.22741 0.23046 0.23691 Eigenvalues --- 0.23938 0.25095 0.25410 0.26225 0.26484 Eigenvalues --- 0.26634 0.27607 0.28485 0.29338 0.30173 Eigenvalues --- 0.31923 0.32349 0.32795 0.39269 0.42131 Eigenvalues --- 0.58049 0.59203 0.67781 Eigenvectors required to have negative eigenvalues: R14 R12 R13 R8 A29 1 0.61338 0.49318 0.19353 0.18045 0.14328 R11 A49 D26 D55 D37 1 0.13817 -0.11166 0.11028 0.11004 -0.10996 RFO step: Lambda0=3.327875296D-05 Lambda=-1.69956352D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06945742 RMS(Int)= 0.00857880 Iteration 2 RMS(Cart)= 0.01195896 RMS(Int)= 0.00200872 Iteration 3 RMS(Cart)= 0.00015043 RMS(Int)= 0.00200647 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00200647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07367 0.00002 0.00000 0.00005 0.00005 2.07372 R2 2.07368 0.00003 0.00000 -0.00005 -0.00005 2.07363 R3 2.75460 -0.00004 0.00000 0.00055 0.00060 2.75520 R4 2.75536 -0.00003 0.00000 -0.00012 0.00060 2.75596 R5 2.54382 -0.00139 0.00000 -0.00132 -0.00156 2.54226 R6 2.02242 -0.00014 0.00000 -0.00159 0.00185 2.02427 R7 2.65234 -0.00003 0.00000 0.00000 0.00036 2.65270 R8 7.36358 0.00005 0.00000 0.00657 0.00408 7.36766 R9 2.01900 0.00003 0.00000 -0.00021 -0.00191 2.01709 R10 2.65429 0.00003 0.00000 0.00013 -0.00056 2.65372 R11 5.74742 -0.00001 0.00000 -0.02835 -0.02379 5.72363 R12 6.45755 0.00001 0.00000 0.02832 0.02961 6.48716 R13 5.87384 0.00001 0.00000 -0.04159 -0.04435 5.82949 R14 7.62655 -0.00020 0.00000 -0.01033 -0.01177 7.61478 R15 2.77017 -0.00043 0.00000 -0.00104 -0.00292 2.76725 R16 2.53712 -0.00040 0.00000 -0.00003 -0.00116 2.53595 R17 2.05559 -0.00011 0.00000 0.00004 0.00004 2.05563 R18 2.53852 -0.00101 0.00000 -0.00084 -0.00147 2.53705 R19 2.05561 -0.00008 0.00000 0.00003 0.00003 2.05564 R20 2.83899 -0.00036 0.00000 -0.00049 0.00099 2.83998 R21 2.05421 -0.00009 0.00000 0.00034 0.00034 2.05455 R22 2.90788 0.00081 0.00000 0.00175 0.00346 2.91134 R23 2.09326 -0.00029 0.00000 0.00119 0.00402 2.09728 R24 2.10256 0.00000 0.00000 -0.00001 -0.00001 2.10255 R25 2.83681 0.00042 0.00000 -0.00047 -0.00020 2.83661 R26 2.10106 0.00012 0.00000 -0.00070 -0.00041 2.10065 R27 2.09311 0.00007 0.00000 0.00056 0.00056 2.09367 R28 2.05452 -0.00003 0.00000 0.00035 0.00035 2.05487 A1 2.03245 -0.00002 0.00000 -0.00002 -0.00002 2.03244 A2 1.89262 0.00002 0.00000 -0.00049 -0.00052 1.89210 A3 1.89232 0.00003 0.00000 -0.00010 -0.00013 1.89219 A4 1.89216 0.00010 0.00000 0.00038 0.00028 1.89244 A5 1.89201 0.00005 0.00000 0.00017 0.00007 1.89208 A6 1.85447 -0.00020 0.00000 0.00007 0.00035 1.85482 A7 2.37925 0.00005 0.00000 0.00077 -0.00564 2.37362 A8 1.93001 0.00017 0.00000 0.00149 -0.00090 1.92911 A9 1.82603 0.00016 0.00000 0.01378 0.01191 1.83794 A10 1.97390 -0.00021 0.00000 -0.00225 0.00655 1.98045 A11 2.52127 -0.00034 0.00000 0.00316 -0.00704 2.51423 A12 2.38545 -0.00012 0.00000 -0.00046 -0.00874 2.37672 A13 1.92939 0.00024 0.00000 -0.00079 0.00218 1.93156 A14 1.96832 -0.00012 0.00000 0.00129 0.00658 1.97490 A15 1.97599 0.00011 0.00000 -0.02651 -0.03245 1.94355 A16 0.66178 0.00010 0.00000 -0.00145 -0.00187 0.65991 A17 2.14753 0.00018 0.00000 0.04600 0.04384 2.19136 A18 2.32403 0.00025 0.00000 -0.04901 -0.05350 2.27053 A19 0.55789 -0.00008 0.00000 -0.00069 0.00046 0.55835 A20 1.85532 -0.00014 0.00000 0.00016 -0.00150 1.85382 A21 1.85558 -0.00007 0.00000 -0.00093 -0.00012 1.85546 A22 2.10352 0.00004 0.00000 0.00152 0.00137 2.10489 A23 2.04133 -0.00003 0.00000 -0.00046 -0.00039 2.04094 A24 2.13827 -0.00001 0.00000 -0.00107 -0.00099 2.13728 A25 2.10381 0.00036 0.00000 0.00096 0.00183 2.10563 A26 2.04164 -0.00017 0.00000 -0.00027 -0.00070 2.04094 A27 2.13774 -0.00018 0.00000 -0.00070 -0.00113 2.13661 A28 1.32038 -0.00003 0.00000 -0.00732 -0.00818 1.31219 A29 2.00044 0.00004 0.00000 0.02173 0.02009 2.02054 A30 1.44954 0.00004 0.00000 -0.01362 -0.01232 1.43722 A31 2.12486 0.00011 0.00000 0.00224 0.00272 2.12758 A32 2.13682 -0.00003 0.00000 -0.00114 -0.00213 2.13469 A33 2.02089 -0.00008 0.00000 -0.00107 -0.00052 2.02037 A34 1.97497 -0.00014 0.00000 0.00522 0.00322 1.97820 A35 1.93333 -0.00004 0.00000 -0.00374 -0.00165 1.93167 A36 1.88234 0.00003 0.00000 -0.00007 -0.00035 1.88199 A37 1.90895 0.00015 0.00000 -0.00028 -0.00103 1.90792 A38 1.91273 0.00008 0.00000 -0.00100 0.00021 1.91294 A39 1.84691 -0.00006 0.00000 -0.00050 -0.00063 1.84628 A40 1.97568 -0.00029 0.00000 0.00390 0.00446 1.98015 A41 1.91333 0.00008 0.00000 -0.00069 -0.00076 1.91257 A42 1.90951 0.00017 0.00000 -0.00094 -0.00110 1.90841 A43 1.88744 0.00006 0.00000 0.00116 0.00035 1.88779 A44 1.92621 0.00008 0.00000 -0.00241 -0.00224 1.92397 A45 1.84712 -0.00009 0.00000 -0.00135 -0.00107 1.84605 A46 1.03812 0.00006 0.00000 0.01497 0.01571 1.05382 A47 1.74317 -0.00007 0.00000 -0.01024 -0.01112 1.73204 A48 1.92889 -0.00011 0.00000 -0.00468 -0.00462 1.92428 A49 1.09960 0.00008 0.00000 -0.01398 -0.01384 1.08577 A50 1.86746 -0.00012 0.00000 0.00554 0.00504 1.87251 A51 1.74458 -0.00008 0.00000 0.00722 0.00741 1.75199 A52 2.12558 -0.00009 0.00000 0.00234 0.00248 2.12806 A53 2.14061 -0.00008 0.00000 -0.00227 -0.00260 2.13800 A54 2.01674 0.00018 0.00000 -0.00009 0.00010 2.01684 A55 1.37883 0.00003 0.00000 0.00684 0.00489 1.38372 A56 1.73735 -0.00004 0.00000 -0.02187 -0.02077 1.71658 D1 2.02884 -0.00003 0.00000 -0.00088 -0.00086 2.02798 D2 -2.03269 0.00002 0.00000 -0.00098 -0.00104 -2.03373 D3 -0.00223 0.00003 0.00000 -0.00055 -0.00063 -0.00286 D4 -2.02924 0.00000 0.00000 0.00072 0.00070 -2.02854 D5 2.03259 -0.00003 0.00000 0.00070 0.00076 2.03335 D6 0.00202 -0.00006 0.00000 0.00013 0.00022 0.00224 D7 0.01595 -0.00014 0.00000 -0.00909 -0.00905 0.00690 D8 -3.13429 0.00003 0.00000 -0.00273 -0.00345 -3.13775 D9 -3.13331 -0.00024 0.00000 -0.00711 -0.00634 -3.13965 D10 -0.00037 -0.00007 0.00000 -0.00074 -0.00075 -0.00111 D11 0.09498 -0.00014 0.00000 -0.14259 -0.14282 -0.04784 D12 -3.05527 0.00003 0.00000 -0.13622 -0.13723 3.09069 D13 -0.49626 -0.00015 0.00000 -0.18051 -0.17902 -0.67528 D14 2.65314 -0.00005 0.00000 -0.18255 -0.18176 2.47138 D15 -0.00108 0.00008 0.00000 0.00036 0.00031 -0.00076 D16 3.13476 0.00001 0.00000 0.00186 0.00231 3.13707 D17 2.99589 -0.00001 0.00000 0.22728 0.22680 -3.06049 D18 1.38937 -0.00022 0.00000 -0.02005 -0.01923 1.37014 D19 -0.72598 -0.00014 0.00000 -0.02647 -0.02607 -0.75206 D20 -2.85845 -0.00025 0.00000 -0.01865 -0.01816 -2.87661 D21 -1.61232 -0.00013 0.00000 -0.23902 -0.23861 -1.85093 D22 2.55551 -0.00005 0.00000 -0.24544 -0.24545 2.31006 D23 0.42304 -0.00016 0.00000 -0.23762 -0.23754 0.18550 D24 -0.44778 0.00016 0.00000 0.22172 0.22562 -0.22216 D25 0.23242 0.00014 0.00000 0.25847 0.25133 0.48375 D26 2.70259 -0.00001 0.00000 0.21526 0.21994 2.92254 D27 -2.90039 -0.00003 0.00000 0.25202 0.24566 -2.65473 D28 0.00165 0.00003 0.00000 0.00080 0.00086 0.00250 D29 3.13680 0.00015 0.00000 0.00553 0.00499 -3.14139 D30 2.29619 -0.00007 0.00000 0.01496 0.01536 2.31155 D31 0.24464 -0.00002 0.00000 0.01573 0.01577 0.26041 D32 -1.86317 -0.00013 0.00000 0.01037 0.01021 -1.85296 D33 2.09879 0.00005 0.00000 0.08135 0.07931 2.17810 D34 -0.32269 -0.00001 0.00000 -0.01933 -0.01948 -0.34217 D35 -0.41076 0.00008 0.00000 -0.15465 -0.15838 -0.56914 D36 1.66090 0.00018 0.00000 -0.15587 -0.15939 1.50151 D37 -2.61114 0.00011 0.00000 -0.16140 -0.16404 -2.77519 D38 -2.50389 -0.00014 0.00000 0.00602 0.00644 -2.49746 D39 -0.43223 -0.00004 0.00000 0.00480 0.00543 -0.42680 D40 1.57891 -0.00011 0.00000 -0.00073 0.00077 1.57969 D41 -0.92594 0.00015 0.00000 -0.19644 -0.19244 -1.11838 D42 0.55408 0.00004 0.00000 -0.01388 -0.01449 0.53959 D43 -0.19566 -0.00007 0.00000 0.01032 0.01041 -0.18525 D44 2.94867 -0.00004 0.00000 0.01255 0.01184 2.96051 D45 2.93391 -0.00005 0.00000 0.00948 0.00994 2.94385 D46 -0.20495 -0.00001 0.00000 0.01171 0.01137 -0.19358 D47 -1.46786 -0.00003 0.00000 0.00528 0.00604 -1.46182 D48 -1.66965 0.00004 0.00000 0.00259 0.00331 -1.66634 D49 -0.02854 -0.00002 0.00000 0.00033 0.00041 -0.02813 D50 3.13883 0.00004 0.00000 0.00146 0.00157 3.14039 D51 1.68644 -0.00005 0.00000 0.00616 0.00654 1.69297 D52 1.48465 0.00002 0.00000 0.00347 0.00380 1.48845 D53 3.12576 -0.00005 0.00000 0.00121 0.00090 3.12666 D54 0.00994 0.00002 0.00000 0.00234 0.00206 0.01200 D55 1.89889 0.00000 0.00000 0.02268 0.02023 1.91912 D56 -0.02664 -0.00003 0.00000 0.00134 0.00130 -0.02534 D57 -3.12916 0.00003 0.00000 0.00033 -0.00071 -3.12987 D58 -1.24559 -0.00004 0.00000 0.02033 0.01872 -1.22687 D59 3.11206 -0.00006 0.00000 -0.00101 -0.00021 3.11185 D60 0.00954 0.00000 0.00000 -0.00203 -0.00222 0.00733 D61 -1.10750 0.00002 0.00000 -0.02612 -0.02510 -1.13260 D62 1.04343 0.00008 0.00000 -0.02549 -0.02535 1.01808 D63 3.05701 0.00000 0.00000 -0.02814 -0.02719 3.02982 D64 0.42623 0.00006 0.00000 -0.02124 -0.02205 0.40419 D65 2.57716 0.00011 0.00000 -0.02061 -0.02230 2.55487 D66 -1.69244 0.00003 0.00000 -0.02326 -0.02413 -1.71657 D67 -2.75199 -0.00001 0.00000 -0.02029 -0.02020 -2.77219 D68 -0.60106 0.00005 0.00000 -0.01967 -0.02045 -0.62151 D69 1.41252 -0.00003 0.00000 -0.02231 -0.02229 1.39024 D70 -0.59664 0.00006 0.00000 0.02958 0.03063 -0.56601 D71 1.51223 0.00000 0.00000 0.03319 0.03355 1.54577 D72 -2.75265 0.00004 0.00000 0.03066 0.03121 -2.72144 D73 -2.76097 0.00011 0.00000 0.03093 0.03127 -2.72970 D74 -0.65210 0.00005 0.00000 0.03454 0.03418 -0.61792 D75 1.36621 0.00009 0.00000 0.03201 0.03185 1.39805 D76 1.50482 0.00006 0.00000 0.03225 0.03249 1.53730 D77 -2.66950 0.00000 0.00000 0.03586 0.03540 -2.63410 D78 -0.65119 0.00003 0.00000 0.03333 0.03306 -0.61813 D79 -0.66413 -0.00004 0.00000 0.02494 0.02414 -0.63999 D80 1.52445 -0.00014 0.00000 0.02880 0.02636 1.55082 D81 -2.69969 -0.00001 0.00000 0.02720 0.02574 -2.67395 D82 1.47725 -0.00002 0.00000 -0.00953 -0.00950 1.46775 D83 1.62123 -0.00005 0.00000 -0.03391 -0.03426 1.58698 D84 0.42838 -0.00006 0.00000 -0.02063 -0.02088 0.40750 D85 -2.73727 -0.00013 0.00000 -0.02172 -0.02201 -2.75927 D86 -0.64622 0.00002 0.00000 -0.01201 -0.01169 -0.65791 D87 -0.50223 0.00000 0.00000 -0.03639 -0.03645 -0.53869 D88 -1.69509 -0.00002 0.00000 -0.02311 -0.02307 -1.71816 D89 1.42245 -0.00008 0.00000 -0.02420 -0.02420 1.39825 D90 -2.65914 0.00005 0.00000 -0.00975 -0.00941 -2.66854 D91 -2.51515 0.00003 0.00000 -0.03414 -0.03417 -2.54932 D92 2.57518 0.00001 0.00000 -0.02086 -0.02079 2.55439 D93 -0.59047 -0.00005 0.00000 -0.02195 -0.02191 -0.61238 D94 -1.73301 0.00028 0.00000 0.01842 0.01832 -1.71469 D95 0.42847 0.00002 0.00000 0.02356 0.02359 0.45206 D96 2.49258 0.00009 0.00000 0.02062 0.02059 2.51317 Item Value Threshold Converged? Maximum Force 0.001391 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.405248 0.001800 NO RMS Displacement 0.079062 0.001200 NO Predicted change in Energy=-1.318510D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.878794 -0.015216 -0.470095 2 6 0 1.703731 0.541127 -0.015271 3 6 0 1.699999 -0.717911 -0.489256 4 1 0 4.549870 -0.323688 0.341514 5 1 0 0.966272 1.235243 0.333763 6 1 0 0.962714 -1.463653 -0.688294 7 1 0 4.357223 0.332020 -1.394559 8 8 0 3.005036 -1.135919 -0.796139 9 8 0 3.012367 1.047268 0.027232 10 6 0 -1.407935 0.673976 1.444001 11 6 0 -1.278605 -0.769463 1.233943 12 6 0 -1.971072 -1.384264 0.261855 13 6 0 -2.925724 -0.637869 -0.627021 14 6 0 -2.624477 0.870376 -0.716144 15 6 0 -2.048049 1.440169 0.547294 16 1 0 -0.975151 1.080017 2.355661 17 1 0 -0.606002 -1.305994 1.899557 18 1 0 -1.903816 -2.455537 0.088922 19 1 0 -2.931178 -1.072114 -1.648359 20 1 0 -1.903764 1.058223 -1.541359 21 1 0 -2.163046 2.514160 0.672730 22 1 0 -3.549172 1.413484 -0.994476 23 1 0 -3.952997 -0.790407 -0.227812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290694 0.000000 3 C 2.289388 1.345307 0.000000 4 H 1.097364 2.995949 2.994555 0.000000 5 H 3.269957 1.071199 2.242883 3.908005 0.000000 6 H 3.263296 2.240806 1.067397 3.902270 2.885941 7 H 1.097315 2.997862 2.997127 1.865748 3.911707 8 O 1.457989 2.261776 1.404290 2.083383 3.325003 9 O 1.458390 1.403749 2.259408 2.083797 2.077450 10 C 5.664649 3.439417 3.915875 6.140542 2.680393 11 C 5.483739 3.488913 3.441533 5.913228 3.141440 12 C 6.052353 4.157897 3.805910 6.607106 3.936366 13 C 6.834748 4.816236 4.628466 7.544619 4.424849 14 C 6.567903 4.396933 4.612508 7.349537 3.758845 15 C 6.187139 3.898796 4.447426 6.832721 3.028815 16 H 5.722343 3.617752 4.299130 6.045911 2.807364 17 H 5.233999 3.523250 3.371929 5.474983 3.373669 18 H 6.301289 4.690975 4.042414 6.801371 4.681795 19 H 6.991499 5.172225 4.787147 7.777263 4.943968 20 H 5.978114 3.950994 4.153152 6.863256 3.432859 21 H 6.648882 4.395245 5.169101 7.295638 3.397523 22 H 7.582272 5.414134 5.687872 8.390300 4.710120 23 H 7.873790 5.815216 5.659502 8.534677 5.349564 6 7 8 9 10 6 H 0.000000 7 H 3.904605 0.000000 8 O 2.071260 2.083593 0.000000 9 O 3.319304 2.083676 2.333302 0.000000 10 C 3.838765 6.435169 5.269559 4.656785 0.000000 11 C 3.033217 6.315444 4.754482 4.813429 1.464366 12 C 3.084832 6.762888 5.093395 5.549960 2.439455 13 C 3.975629 7.387226 5.954038 6.207145 2.883358 14 C 4.279768 7.035212 5.976875 5.688401 2.486921 15 C 4.361600 6.784267 5.828782 5.102219 1.341969 16 H 4.414889 6.561849 5.539504 4.617678 1.087794 17 H 3.030297 6.178016 4.509467 4.704894 2.184240 18 H 3.131276 7.012260 5.159607 6.036745 3.446155 19 H 4.029569 7.426762 5.997415 6.528791 3.864167 20 H 3.912068 6.304671 5.428252 5.160323 3.050551 21 H 5.238871 7.179786 6.495362 5.417872 2.133385 22 H 5.359925 7.990038 7.035371 6.650699 3.328354 23 H 4.982923 8.466457 6.989749 7.208217 3.378863 11 12 13 14 15 11 C 0.000000 12 C 1.342552 0.000000 13 C 2.488675 1.502853 0.000000 14 C 2.881542 2.542995 1.540616 0.000000 15 C 2.438444 2.839863 2.543142 1.501070 0.000000 16 H 2.184242 3.383573 3.956294 3.492881 2.133310 17 H 1.087796 2.133449 3.494437 3.956352 3.383714 18 H 2.131854 1.087223 2.204719 3.497025 3.925230 19 H 3.336204 2.160593 1.109833 2.176317 3.451431 20 H 3.381355 3.036751 2.181088 1.111617 2.128185 21 H 3.446648 3.924715 3.493755 2.200890 1.087389 22 H 3.858314 3.449082 2.175262 1.107924 2.152008 23 H 3.047875 2.126139 1.112621 2.182117 3.033989 16 17 18 19 20 16 H 0.000000 17 H 2.457102 0.000000 18 H 4.301240 2.506824 0.000000 19 H 4.948726 4.248394 2.446933 0.000000 20 H 4.006190 4.371911 3.873542 2.367565 0.000000 21 H 2.510004 4.303843 5.010581 4.340374 2.662549 22 H 4.237949 4.942999 4.341691 2.643422 1.769932 23 H 4.363529 3.999237 2.659346 1.772407 3.056501 21 22 23 21 H 0.000000 22 H 2.431545 0.000000 23 H 3.864592 2.368119 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.768880 0.038664 -0.156558 2 6 0 1.549129 0.595311 -0.055908 3 6 0 1.618218 -0.745873 -0.135311 4 1 0 4.372973 0.014682 0.759250 5 1 0 0.766888 1.323760 0.014290 6 1 0 0.919944 -1.552765 -0.161302 7 1 0 4.318468 0.123566 -1.102521 8 8 0 2.955140 -1.170214 -0.203172 9 8 0 2.836063 1.155888 -0.064015 10 6 0 -1.681649 0.994941 1.054028 11 6 0 -1.498856 -0.438562 1.290719 12 6 0 -2.087396 -1.344291 0.493398 13 6 0 -2.977794 -0.938737 -0.647340 14 6 0 -2.706976 0.490467 -1.154815 15 6 0 -2.258629 1.432685 -0.075732 16 1 0 -1.341231 1.670777 1.835474 17 1 0 -0.874740 -0.722963 2.135051 18 1 0 -1.978834 -2.414594 0.650624 19 1 0 -2.882298 -1.652429 -1.491883 20 1 0 -1.920982 0.464179 -1.940446 21 1 0 -2.410599 2.489328 -0.282673 22 1 0 -3.616510 0.881942 -1.651797 23 1 0 -4.032272 -1.018505 -0.301452 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1936853 0.4865774 0.4538401 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.7693832407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.003573 0.004130 -0.000582 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.591355784867E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9984 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 -0.000101931 0.000018568 0.000004450 2 6 -0.000017703 -0.000566061 -0.000130940 3 6 0.000014198 0.000757207 0.000073181 4 1 0.000014204 0.000038039 0.000012923 5 1 0.000847313 -0.000033737 -0.000156791 6 1 -0.000344527 -0.000637256 -0.000101816 7 1 -0.000011542 0.000014177 -0.000002784 8 8 -0.000209796 0.000022670 0.000048908 9 8 -0.000387036 0.000404032 0.000176537 10 6 0.000055698 0.000021545 0.000489143 11 6 -0.000077479 -0.000389958 -0.000240350 12 6 -0.000187519 0.000471518 -0.000648801 13 6 0.000514665 -0.000613324 -0.000206917 14 6 -0.000336391 -0.000283066 -0.000298167 15 6 -0.000249370 0.000386501 -0.000175261 16 1 -0.000023716 0.000015821 0.000012023 17 1 -0.000021643 -0.000048996 0.000041163 18 1 -0.000202490 0.000064498 -0.000126198 19 1 0.000260250 0.000167200 0.001366218 20 1 0.000165179 0.000109709 -0.000140285 21 1 0.000169031 0.000032106 0.000142606 22 1 0.000012503 -0.000012063 -0.000033099 23 1 0.000118101 0.000060870 -0.000105743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001366218 RMS 0.000321074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001103449 RMS 0.000160603 Search for a saddle point. Step number 112 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 104 105 106 111 112 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00035 0.00005 0.00012 0.00054 0.00179 Eigenvalues --- 0.00511 0.00579 0.00739 0.00884 0.01029 Eigenvalues --- 0.01448 0.01486 0.01570 0.01644 0.01848 Eigenvalues --- 0.02148 0.02262 0.02388 0.02652 0.02856 Eigenvalues --- 0.03042 0.03356 0.03852 0.04018 0.04631 Eigenvalues --- 0.04751 0.05535 0.05625 0.05673 0.05811 Eigenvalues --- 0.06497 0.07258 0.08504 0.08662 0.08888 Eigenvalues --- 0.09972 0.10196 0.11259 0.12760 0.17744 Eigenvalues --- 0.20578 0.21536 0.22476 0.22932 0.23637 Eigenvalues --- 0.23916 0.25081 0.25318 0.26221 0.26484 Eigenvalues --- 0.26627 0.27606 0.28397 0.29272 0.30155 Eigenvalues --- 0.31797 0.32248 0.32688 0.39209 0.42125 Eigenvalues --- 0.58061 0.58972 0.67749 Eigenvectors required to have negative eigenvalues: R14 R12 R13 R8 A29 1 -0.69311 -0.39854 -0.23048 -0.19664 -0.15720 R11 D58 D55 A46 A49 1 -0.13453 -0.12845 -0.12796 0.10805 0.10410 RFO step: Lambda0=8.878589664D-05 Lambda=-5.30771477D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.726 Iteration 1 RMS(Cart)= 0.03088544 RMS(Int)= 0.00278934 Iteration 2 RMS(Cart)= 0.00262588 RMS(Int)= 0.00036117 Iteration 3 RMS(Cart)= 0.00000495 RMS(Int)= 0.00036115 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07372 0.00001 0.00000 0.00002 0.00002 2.07373 R2 2.07363 0.00000 0.00000 -0.00004 -0.00004 2.07359 R3 2.75520 0.00010 0.00000 -0.00076 -0.00074 2.75446 R4 2.75596 -0.00006 0.00000 -0.00056 -0.00051 2.75544 R5 2.54226 -0.00025 0.00000 0.00030 0.00042 2.54268 R6 2.02427 -0.00043 0.00000 -0.00282 -0.00234 2.02193 R7 2.65270 -0.00034 0.00000 -0.00007 -0.00007 2.65263 R8 7.36766 -0.00018 0.00000 0.05810 0.05753 7.42518 R9 2.01709 0.00047 0.00000 -0.00004 0.00010 2.01719 R10 2.65372 -0.00021 0.00000 0.00031 0.00027 2.65400 R11 5.72363 0.00024 0.00000 0.02761 0.02832 5.75195 R12 6.48716 0.00009 0.00000 0.07122 0.07139 6.55855 R13 5.82949 0.00008 0.00000 0.06828 0.06870 5.89819 R14 7.61478 -0.00051 0.00000 0.24384 0.24341 7.85819 R15 2.76725 0.00024 0.00000 0.00194 0.00193 2.76918 R16 2.53595 0.00031 0.00000 0.00090 0.00096 2.53691 R17 2.05563 0.00001 0.00000 -0.00005 -0.00005 2.05559 R18 2.53705 -0.00015 0.00000 0.00083 0.00075 2.53781 R19 2.05564 0.00004 0.00000 -0.00007 -0.00007 2.05557 R20 2.83998 -0.00073 0.00000 0.00007 0.00035 2.84033 R21 2.05455 -0.00006 0.00000 -0.00005 -0.00005 2.05450 R22 2.91134 0.00005 0.00000 -0.00101 -0.00123 2.91011 R23 2.09728 -0.00110 0.00000 -0.00010 -0.00036 2.09693 R24 2.10255 -0.00016 0.00000 0.00007 0.00007 2.10262 R25 2.83661 0.00028 0.00000 -0.00145 -0.00162 2.83500 R26 2.10065 0.00024 0.00000 -0.00033 -0.00070 2.09995 R27 2.09367 -0.00001 0.00000 0.00009 0.00009 2.09376 R28 2.05487 0.00003 0.00000 0.00007 0.00007 2.05494 A1 2.03244 0.00000 0.00000 0.00006 0.00006 2.03250 A2 1.89210 0.00003 0.00000 0.00013 0.00009 1.89219 A3 1.89219 -0.00004 0.00000 -0.00007 -0.00012 1.89207 A4 1.89244 -0.00001 0.00000 0.00011 0.00014 1.89258 A5 1.89208 -0.00003 0.00000 0.00024 0.00027 1.89235 A6 1.85482 0.00005 0.00000 -0.00054 -0.00050 1.85432 A7 2.37362 0.00011 0.00000 0.00152 0.00128 2.37489 A8 1.92911 0.00038 0.00000 -0.00042 -0.00053 1.92859 A9 1.83794 0.00004 0.00000 0.02740 0.02702 1.86496 A10 1.98045 -0.00049 0.00000 -0.00110 -0.00076 1.97970 A11 2.51423 -0.00041 0.00000 -0.02902 -0.02907 2.48516 A12 2.37672 0.00009 0.00000 0.00370 0.00333 2.38005 A13 1.93156 -0.00015 0.00000 -0.00051 -0.00041 1.93116 A14 1.97490 0.00006 0.00000 -0.00319 -0.00293 1.97197 A15 1.94355 -0.00007 0.00000 0.03199 0.03101 1.97455 A16 0.65991 0.00006 0.00000 -0.00703 -0.00718 0.65273 A17 2.19136 -0.00011 0.00000 -0.01945 -0.02108 2.17028 A18 2.27053 -0.00016 0.00000 -0.06005 -0.05962 2.21091 A19 0.55835 -0.00021 0.00000 -0.02573 -0.02575 0.53260 A20 1.85382 -0.00004 0.00000 0.00071 0.00064 1.85446 A21 1.85546 -0.00024 0.00000 0.00076 0.00079 1.85625 A22 2.10489 -0.00020 0.00000 -0.00048 -0.00054 2.10436 A23 2.04094 0.00012 0.00000 0.00014 0.00017 2.04111 A24 2.13728 0.00008 0.00000 0.00035 0.00037 2.13765 A25 2.10563 0.00007 0.00000 -0.00076 -0.00085 2.10479 A26 2.04094 -0.00001 0.00000 0.00014 0.00019 2.04112 A27 2.13661 -0.00006 0.00000 0.00062 0.00066 2.13727 A28 1.31219 -0.00007 0.00000 -0.03053 -0.03070 1.28150 A29 2.02054 0.00006 0.00000 0.06470 0.06491 2.08544 A30 1.43722 0.00010 0.00000 -0.02734 -0.02688 1.41034 A31 2.12758 0.00013 0.00000 -0.00054 -0.00028 2.12730 A32 2.13469 0.00000 0.00000 0.00088 0.00015 2.13483 A33 2.02037 -0.00013 0.00000 -0.00034 0.00012 2.02049 A34 1.97820 0.00013 0.00000 0.00037 0.00001 1.97821 A35 1.93167 -0.00005 0.00000 0.00058 0.00094 1.93261 A36 1.88199 0.00002 0.00000 0.00001 -0.00002 1.88197 A37 1.90792 -0.00003 0.00000 -0.00066 -0.00083 1.90709 A38 1.91294 -0.00003 0.00000 -0.00015 0.00015 1.91309 A39 1.84628 -0.00005 0.00000 -0.00018 -0.00025 1.84602 A40 1.98015 -0.00007 0.00000 -0.00023 0.00009 1.98023 A41 1.91257 0.00005 0.00000 0.00045 0.00027 1.91284 A42 1.90841 0.00004 0.00000 -0.00046 -0.00049 1.90792 A43 1.88779 -0.00002 0.00000 0.00042 0.00020 1.88799 A44 1.92397 0.00000 0.00000 -0.00037 -0.00035 1.92361 A45 1.84605 0.00000 0.00000 0.00024 0.00032 1.84637 A46 1.05382 0.00007 0.00000 -0.02338 -0.02338 1.03044 A47 1.73204 -0.00005 0.00000 0.01230 0.01200 1.74404 A48 1.92428 -0.00007 0.00000 0.01023 0.01046 1.93474 A49 1.08577 0.00008 0.00000 -0.02675 -0.02675 1.05902 A50 1.87251 -0.00008 0.00000 0.00739 0.00728 1.87979 A51 1.75199 -0.00005 0.00000 0.01841 0.01843 1.77042 A52 2.12806 -0.00009 0.00000 0.00046 0.00047 2.12853 A53 2.13800 -0.00004 0.00000 -0.00058 -0.00037 2.13763 A54 2.01684 0.00013 0.00000 0.00012 -0.00010 2.01673 A55 1.38372 0.00013 0.00000 -0.02002 -0.02074 1.36298 A56 1.71658 0.00002 0.00000 -0.01435 -0.01415 1.70243 D1 2.02798 0.00000 0.00000 -0.00093 -0.00089 2.02709 D2 -2.03373 0.00001 0.00000 -0.00069 -0.00066 -2.03439 D3 -0.00286 0.00001 0.00000 -0.00064 -0.00054 -0.00340 D4 -2.02854 -0.00004 0.00000 0.00123 0.00121 -2.02734 D5 2.03335 0.00000 0.00000 0.00104 0.00103 2.03438 D6 0.00224 0.00000 0.00000 0.00107 0.00099 0.00323 D7 0.00690 -0.00003 0.00000 0.00465 0.00379 0.01069 D8 -3.13775 -0.00004 0.00000 0.00217 0.00148 -3.13627 D9 -3.13965 0.00001 0.00000 0.00325 0.00311 -3.13654 D10 -0.00111 0.00000 0.00000 0.00077 0.00081 -0.00031 D11 -0.04784 -0.00001 0.00000 -0.02453 -0.02514 -0.07298 D12 3.09069 -0.00002 0.00000 -0.02701 -0.02745 3.06324 D13 -0.67528 0.00002 0.00000 -0.05974 -0.06077 -0.73605 D14 2.47138 -0.00003 0.00000 -0.05830 -0.06009 2.41129 D15 -0.00076 0.00000 0.00000 -0.00115 -0.00112 -0.00188 D16 3.13707 0.00004 0.00000 -0.00221 -0.00162 3.13545 D17 -3.06049 -0.00001 0.00000 0.04069 0.03958 -3.02091 D18 1.37014 -0.00006 0.00000 -0.03135 -0.03189 1.33825 D19 -0.75206 0.00002 0.00000 -0.02862 -0.02920 -0.78126 D20 -2.87661 -0.00007 0.00000 -0.03961 -0.04020 -2.91681 D21 -1.85093 -0.00004 0.00000 -0.07258 -0.07236 -1.92328 D22 2.31006 0.00004 0.00000 -0.06984 -0.06967 2.24039 D23 0.18550 -0.00005 0.00000 -0.08084 -0.08066 0.10484 D24 -0.22216 0.00013 0.00000 0.08647 0.08623 -0.13594 D25 0.48375 -0.00021 0.00000 0.03692 0.03691 0.52066 D26 2.92254 0.00014 0.00000 0.08899 0.08857 3.01111 D27 -2.65473 -0.00020 0.00000 0.03944 0.03925 -2.61548 D28 0.00250 -0.00001 0.00000 -0.00005 -0.00014 0.00236 D29 -3.14139 -0.00001 0.00000 -0.00191 -0.00186 3.13993 D30 2.31155 -0.00005 0.00000 0.00744 0.00741 2.31896 D31 0.26041 0.00001 0.00000 0.01216 0.01211 0.27252 D32 -1.85296 -0.00008 0.00000 0.00034 0.00020 -1.85276 D33 2.17810 -0.00005 0.00000 0.00389 0.00383 2.18194 D34 -0.34217 -0.00002 0.00000 -0.01456 -0.01453 -0.35670 D35 -0.56914 -0.00027 0.00000 -0.07933 -0.07823 -0.64737 D36 1.50151 -0.00015 0.00000 -0.09475 -0.09465 1.40686 D37 -2.77519 -0.00025 0.00000 -0.10303 -0.10310 -2.87829 D38 -2.49746 -0.00010 0.00000 0.01064 0.01078 -2.48667 D39 -0.42680 0.00002 0.00000 -0.00478 -0.00563 -0.43244 D40 1.57969 -0.00008 0.00000 -0.01306 -0.01409 1.56560 D41 -1.11838 0.00023 0.00000 -0.04483 -0.04528 -1.16367 D42 0.53959 0.00010 0.00000 -0.01009 -0.01021 0.52938 D43 -0.18525 -0.00003 0.00000 -0.00145 -0.00120 -0.18645 D44 2.96051 0.00002 0.00000 -0.00145 -0.00142 2.95909 D45 2.94385 -0.00003 0.00000 -0.00130 -0.00096 2.94289 D46 -0.19358 0.00002 0.00000 -0.00130 -0.00117 -0.19475 D47 -1.46182 -0.00002 0.00000 0.00252 0.00297 -1.45885 D48 -1.66634 0.00002 0.00000 0.00884 0.00902 -1.65732 D49 -0.02813 0.00002 0.00000 0.00229 0.00234 -0.02579 D50 3.14039 0.00001 0.00000 0.00258 0.00271 -3.14008 D51 1.69297 -0.00002 0.00000 0.00236 0.00271 1.69568 D52 1.48845 0.00002 0.00000 0.00868 0.00876 1.49722 D53 3.12666 0.00002 0.00000 0.00212 0.00209 3.12875 D54 0.01200 0.00001 0.00000 0.00242 0.00246 0.01446 D55 1.91912 0.00002 0.00000 0.05777 0.05784 1.97696 D56 -0.02534 0.00000 0.00000 -0.00126 -0.00158 -0.02692 D57 -3.12987 0.00009 0.00000 -0.00107 -0.00135 -3.13122 D58 -1.22687 -0.00003 0.00000 0.05777 0.05806 -1.16881 D59 3.11185 -0.00006 0.00000 -0.00127 -0.00136 3.11050 D60 0.00733 0.00004 0.00000 -0.00108 -0.00113 0.00620 D61 -1.13260 0.00009 0.00000 0.00277 0.00337 -1.12924 D62 1.01808 0.00011 0.00000 0.00263 0.00300 1.02108 D63 3.02982 0.00003 0.00000 0.00273 0.00319 3.03301 D64 0.40419 0.00010 0.00000 0.00314 0.00317 0.40736 D65 2.55487 0.00012 0.00000 0.00299 0.00281 2.55768 D66 -1.71657 0.00004 0.00000 0.00309 0.00299 -1.71358 D67 -2.77219 0.00001 0.00000 0.00299 0.00296 -2.76923 D68 -0.62151 0.00003 0.00000 0.00284 0.00259 -0.61891 D69 1.39024 -0.00005 0.00000 0.00294 0.00278 1.39302 D70 -0.56601 -0.00007 0.00000 -0.00241 -0.00221 -0.56823 D71 1.54577 -0.00010 0.00000 -0.00170 -0.00171 1.54407 D72 -2.72144 -0.00006 0.00000 -0.00142 -0.00144 -2.72288 D73 -2.72970 -0.00008 0.00000 -0.00293 -0.00282 -2.73252 D74 -0.61792 -0.00011 0.00000 -0.00222 -0.00231 -0.62023 D75 1.39805 -0.00006 0.00000 -0.00194 -0.00205 1.39600 D76 1.53730 0.00002 0.00000 -0.00227 -0.00213 1.53517 D77 -2.63410 -0.00001 0.00000 -0.00156 -0.00162 -2.63572 D78 -0.61813 0.00004 0.00000 -0.00127 -0.00136 -0.61948 D79 -0.63999 -0.00007 0.00000 0.03435 0.03428 -0.60571 D80 1.55082 0.00004 0.00000 0.03476 0.03436 1.58518 D81 -2.67395 -0.00004 0.00000 0.03415 0.03397 -2.63998 D82 1.46775 0.00002 0.00000 -0.02057 -0.02093 1.44683 D83 1.58698 0.00001 0.00000 -0.02787 -0.02809 1.55888 D84 0.40750 -0.00004 0.00000 -0.00035 -0.00049 0.40700 D85 -2.75927 -0.00004 0.00000 -0.00063 -0.00084 -2.76011 D86 -0.65791 0.00001 0.00000 -0.02130 -0.02147 -0.67938 D87 -0.53869 0.00000 0.00000 -0.02859 -0.02863 -0.56732 D88 -1.71816 -0.00005 0.00000 -0.00107 -0.00104 -1.71920 D89 1.39825 -0.00005 0.00000 -0.00136 -0.00138 1.39687 D90 -2.66854 0.00002 0.00000 -0.02162 -0.02177 -2.69032 D91 -2.54932 0.00001 0.00000 -0.02892 -0.02894 -2.57826 D92 2.55439 -0.00004 0.00000 -0.00140 -0.00134 2.55305 D93 -0.61238 -0.00003 0.00000 -0.00168 -0.00169 -0.61407 D94 -1.71469 0.00009 0.00000 0.01783 0.01753 -1.69716 D95 0.45206 0.00003 0.00000 0.01810 0.01794 0.47000 D96 2.51317 0.00002 0.00000 0.01801 0.01780 2.53096 Item Value Threshold Converged? Maximum Force 0.001103 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.162866 0.001800 NO RMS Displacement 0.032656 0.001200 NO Predicted change in Energy= 1.833702D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.896023 0.001492 -0.479187 2 6 0 1.713389 0.506455 0.000782 3 6 0 1.739129 -0.765870 -0.436225 4 1 0 4.590180 -0.262299 0.328766 5 1 0 0.963710 1.188259 0.344205 6 1 0 1.023573 -1.540413 -0.602109 7 1 0 4.347468 0.334614 -1.422207 8 8 0 3.050754 -1.153415 -0.755416 9 8 0 3.006780 1.051935 0.002399 10 6 0 -1.407936 0.676985 1.429818 11 6 0 -1.274882 -0.765107 1.206143 12 6 0 -1.977945 -1.374313 0.237597 13 6 0 -2.948645 -0.623923 -0.630612 14 6 0 -2.653460 0.885260 -0.712620 15 6 0 -2.062288 1.447450 0.546389 16 1 0 -0.965944 1.077586 2.339437 17 1 0 -0.591186 -1.304088 1.858277 18 1 0 -1.908007 -2.443515 0.053454 19 1 0 -2.969120 -1.049236 -1.655308 20 1 0 -1.945099 1.081750 -1.545979 21 1 0 -2.178326 2.520296 0.680680 22 1 0 -3.583975 1.427032 -0.973813 23 1 0 -3.969174 -0.782906 -0.216782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291123 0.000000 3 C 2.289734 1.345529 0.000000 4 H 1.097373 2.995743 2.994543 0.000000 5 H 3.268769 1.069961 2.242536 3.905847 0.000000 6 H 3.262445 2.242541 1.067452 3.901382 2.888727 7 H 1.097297 2.998800 2.997776 1.865776 3.911361 8 O 1.457598 2.261758 1.404434 2.083115 3.323907 9 O 1.458118 1.403713 2.259147 2.083478 2.075945 10 C 5.677373 3.437135 3.932933 6.170248 2.657943 11 C 5.492383 3.464034 3.432439 5.951601 3.093521 12 C 6.075370 4.149617 3.826340 6.662218 3.902752 13 C 6.874850 4.838489 4.693949 7.608223 4.420498 14 C 6.612961 4.440924 4.700793 7.407542 3.780556 15 C 6.216436 3.929237 4.507226 6.872113 3.043801 16 H 5.722006 3.601990 4.291859 6.058763 2.777907 17 H 5.225258 3.469786 3.314330 5.501934 3.304831 18 H 6.320485 4.671146 4.044240 6.860024 4.639081 19 H 7.043968 5.204681 4.871762 7.854860 4.946877 20 H 6.035205 4.013474 4.268347 6.930440 3.470636 21 H 6.677378 4.434328 5.233815 7.326619 3.429276 22 H 7.630674 5.464373 5.782150 8.447921 4.740847 23 H 7.908568 5.831064 5.712544 8.592507 5.341680 6 7 8 9 10 6 H 0.000000 7 H 3.903405 0.000000 8 O 2.069477 2.083341 0.000000 9 O 3.319459 2.083626 2.332335 0.000000 10 C 3.867534 6.432414 5.292025 4.654871 0.000000 11 C 3.025520 6.303050 4.765462 4.804505 1.465388 12 C 3.121187 6.759159 5.130564 5.548827 2.440108 13 C 4.076676 7.401263 6.024013 6.219026 2.882971 14 C 4.406435 7.058308 6.057729 5.707656 2.486916 15 C 4.446225 6.796967 5.882381 5.113493 1.342476 16 H 4.411892 6.552430 5.539797 4.609224 1.087770 17 H 2.952422 6.151197 4.485289 4.684067 2.185247 18 H 3.136800 7.001896 5.187286 6.031244 3.447023 19 H 4.158375 7.449956 6.087655 6.547846 3.864601 20 H 4.071811 6.337976 5.529874 5.188397 3.050860 21 H 5.327951 7.196203 6.549947 5.431526 2.133660 22 H 5.493032 8.018867 7.122222 6.673211 3.327937 23 H 5.064565 8.477525 7.050304 7.216551 3.376761 11 12 13 14 15 11 C 0.000000 12 C 1.342949 0.000000 13 C 2.488993 1.503040 0.000000 14 C 2.881985 2.542617 1.539965 0.000000 15 C 2.439404 2.839861 2.541957 1.500215 0.000000 16 H 2.185250 3.384330 3.955683 3.492814 2.133961 17 H 1.087759 2.134160 3.494969 3.956732 3.384694 18 H 2.132274 1.087195 2.204946 3.496185 3.925098 19 H 3.337525 2.161294 1.109645 2.174989 3.450110 20 H 3.381456 3.035533 2.180441 1.111247 2.127316 21 H 3.447636 3.924851 3.492705 2.200086 1.087427 22 H 3.858704 3.448823 2.174362 1.107971 2.151038 23 H 3.047005 2.126314 1.112659 2.181682 3.032017 16 17 18 19 20 16 H 0.000000 17 H 2.458522 0.000000 18 H 4.302482 2.507927 0.000000 19 H 4.949149 4.250270 2.447415 0.000000 20 H 4.006896 4.371985 3.871311 2.366786 0.000000 21 H 2.510529 4.304842 5.010579 4.338635 2.661168 22 H 4.237196 4.943333 4.341115 2.640907 1.769889 23 H 4.360627 3.998537 2.660650 1.772116 3.056237 21 22 23 21 H 0.000000 22 H 2.430725 0.000000 23 H 3.863122 2.367552 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.782021 0.071935 -0.190110 2 6 0 1.552769 0.575005 -0.027013 3 6 0 1.652823 -0.765032 -0.095857 4 1 0 4.413291 0.072644 0.707512 5 1 0 0.757011 1.284814 0.061058 6 1 0 0.976997 -1.591296 -0.094969 7 1 0 4.301097 0.160235 -1.152827 8 8 0 2.997539 -1.156510 -0.200341 9 8 0 2.824723 1.166331 -0.080639 10 6 0 -1.681335 0.965099 1.069477 11 6 0 -1.487306 -0.474901 1.259522 12 6 0 -2.088094 -1.358755 0.446278 13 6 0 -3.004147 -0.922207 -0.662507 14 6 0 -2.747926 0.521600 -1.132895 15 6 0 -2.281615 1.433093 -0.036365 16 1 0 -1.329448 1.619048 1.864317 17 1 0 -0.845206 -0.781436 2.082300 18 1 0 -1.971293 -2.432834 0.567536 19 1 0 -2.925789 -1.609375 -1.530246 20 1 0 -1.978133 0.521433 -1.934323 21 1 0 -2.440248 2.494817 -0.209788 22 1 0 -3.668817 0.923904 -1.599490 23 1 0 -4.050701 -1.015546 -0.296417 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2087204 0.4816321 0.4487268 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.3917244109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.009571 -0.001358 -0.001653 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590963750767E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 0.9984 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 -0.000076889 0.000018221 0.000014894 2 6 0.000472774 -0.001310327 -0.000407318 3 6 0.000139846 0.000841117 0.000005041 4 1 0.000052122 0.000029894 0.000011457 5 1 0.000318481 0.000408188 -0.000067850 6 1 -0.000422311 -0.000433728 0.000003225 7 1 -0.000002520 0.000038250 -0.000012576 8 8 -0.000211082 -0.000186543 -0.000019120 9 8 -0.000375532 0.000639453 0.000301429 10 6 -0.000165034 -0.000372534 0.000001034 11 6 -0.000480786 0.000126892 -0.000531138 12 6 -0.000017196 0.000738610 -0.000273963 13 6 0.000512809 -0.000973867 -0.000129817 14 6 -0.000594177 -0.000146974 -0.000474445 15 6 0.000302799 0.000224009 0.000759453 16 1 -0.000047192 -0.000013822 -0.000063948 17 1 -0.000099406 0.000008314 0.000006074 18 1 -0.000211379 0.000091310 -0.000113818 19 1 0.000327672 -0.000005653 0.001300543 20 1 0.000304864 0.000152427 -0.000335055 21 1 0.000161113 0.000038425 0.000208185 22 1 -0.000014345 0.000049507 -0.000104295 23 1 0.000125370 0.000038831 -0.000077993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001310327 RMS 0.000386083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031972 RMS 0.000186095 Search for a saddle point. Step number 113 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 104 112 113 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00061 0.00003 0.00019 0.00053 0.00189 Eigenvalues --- 0.00504 0.00578 0.00730 0.00883 0.01026 Eigenvalues --- 0.01441 0.01478 0.01566 0.01635 0.01831 Eigenvalues --- 0.02150 0.02260 0.02381 0.02649 0.02813 Eigenvalues --- 0.03026 0.03328 0.03835 0.03990 0.04614 Eigenvalues --- 0.04666 0.05467 0.05602 0.05672 0.05790 Eigenvalues --- 0.06402 0.07255 0.08496 0.08591 0.08882 Eigenvalues --- 0.09965 0.10192 0.11216 0.12562 0.17523 Eigenvalues --- 0.20547 0.21500 0.22439 0.22875 0.23591 Eigenvalues --- 0.23909 0.25078 0.25302 0.26211 0.26476 Eigenvalues --- 0.26622 0.27599 0.28378 0.29216 0.30059 Eigenvalues --- 0.31663 0.32216 0.32670 0.39149 0.42121 Eigenvalues --- 0.57959 0.58876 0.67676 Eigenvectors required to have negative eigenvalues: R12 R14 D22 D25 D27 1 -0.36144 -0.32493 -0.25409 0.24766 0.24410 D41 D21 D23 D24 D26 1 -0.22410 -0.21904 -0.21226 0.20259 0.19904 RFO step: Lambda0=7.011460381D-05 Lambda=-1.25766201D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.729 Iteration 1 RMS(Cart)= 0.04255604 RMS(Int)= 0.00410703 Iteration 2 RMS(Cart)= 0.00524189 RMS(Int)= 0.00075848 Iteration 3 RMS(Cart)= 0.00001561 RMS(Int)= 0.00075841 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00075841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07373 0.00003 0.00000 -0.00004 -0.00004 2.07369 R2 2.07359 0.00002 0.00000 0.00002 0.00002 2.07361 R3 2.75446 0.00023 0.00000 -0.00113 -0.00097 2.75349 R4 2.75544 0.00005 0.00000 -0.00086 -0.00062 2.75482 R5 2.54268 -0.00049 0.00000 0.00013 0.00041 2.54309 R6 2.02193 0.00005 0.00000 -0.00299 -0.00167 2.02026 R7 2.65263 -0.00025 0.00000 0.00052 0.00049 2.65313 R8 7.42518 0.00005 0.00000 -0.05851 -0.05957 7.36561 R9 2.01719 0.00040 0.00000 0.00028 0.00045 2.01765 R10 2.65400 -0.00015 0.00000 0.00044 0.00030 2.65429 R11 5.75195 0.00004 0.00000 -0.00333 -0.00177 5.75018 R12 6.55855 0.00011 0.00000 0.01595 0.01644 6.57499 R13 5.89819 0.00021 0.00000 -0.06125 -0.06144 5.83675 R14 7.85819 -0.00054 0.00000 -0.23850 -0.23896 7.61923 R15 2.76918 -0.00032 0.00000 0.00163 0.00116 2.77034 R16 2.53691 -0.00030 0.00000 0.00095 0.00074 2.53765 R17 2.05559 -0.00008 0.00000 -0.00006 -0.00006 2.05553 R18 2.53781 -0.00058 0.00000 0.00064 0.00038 2.53819 R19 2.05557 -0.00006 0.00000 0.00007 0.00007 2.05563 R20 2.84033 -0.00092 0.00000 -0.00202 -0.00161 2.83872 R21 2.05450 -0.00008 0.00000 -0.00001 -0.00001 2.05449 R22 2.91011 0.00032 0.00000 -0.00043 -0.00070 2.90941 R23 2.09693 -0.00103 0.00000 -0.00270 -0.00248 2.09444 R24 2.10262 -0.00015 0.00000 0.00004 0.00004 2.10266 R25 2.83500 0.00068 0.00000 0.00080 0.00063 2.83563 R26 2.09995 0.00047 0.00000 0.00232 0.00140 2.10135 R27 2.09376 0.00006 0.00000 0.00001 0.00001 2.09377 R28 2.05494 0.00005 0.00000 -0.00011 -0.00011 2.05483 A1 2.03250 -0.00001 0.00000 -0.00001 -0.00001 2.03249 A2 1.89219 0.00001 0.00000 0.00077 0.00069 1.89288 A3 1.89207 -0.00004 0.00000 0.00006 -0.00004 1.89203 A4 1.89258 0.00001 0.00000 -0.00040 -0.00040 1.89218 A5 1.89235 -0.00004 0.00000 0.00026 0.00028 1.89264 A6 1.85432 0.00008 0.00000 -0.00077 -0.00058 1.85373 A7 2.37489 0.00009 0.00000 0.00440 0.00396 2.37885 A8 1.92859 0.00046 0.00000 -0.00089 -0.00110 1.92749 A9 1.86496 0.00005 0.00000 -0.03992 -0.04099 1.82396 A10 1.97970 -0.00055 0.00000 -0.00355 -0.00290 1.97679 A11 2.48516 -0.00050 0.00000 0.04506 0.04535 2.53051 A12 2.38005 -0.00002 0.00000 0.00584 0.00421 2.38426 A13 1.93116 -0.00006 0.00000 -0.00046 -0.00008 1.93108 A14 1.97197 0.00008 0.00000 -0.00539 -0.00413 1.96784 A15 1.97455 -0.00009 0.00000 -0.04963 -0.05181 1.92274 A16 0.65273 0.00015 0.00000 -0.00050 -0.00086 0.65187 A17 2.17028 -0.00002 0.00000 0.02024 0.01757 2.18785 A18 2.21091 0.00002 0.00000 0.08218 0.08260 2.29351 A19 0.53260 -0.00022 0.00000 0.02482 0.02488 0.55748 A20 1.85446 -0.00013 0.00000 0.00099 0.00068 1.85513 A21 1.85625 -0.00034 0.00000 0.00113 0.00109 1.85734 A22 2.10436 -0.00010 0.00000 -0.00037 -0.00045 2.10391 A23 2.04111 0.00007 0.00000 0.00028 0.00033 2.04144 A24 2.13765 0.00003 0.00000 0.00009 0.00012 2.13777 A25 2.10479 0.00031 0.00000 -0.00066 -0.00045 2.10434 A26 2.04112 -0.00014 0.00000 0.00043 0.00033 2.04145 A27 2.13727 -0.00017 0.00000 0.00023 0.00012 2.13739 A28 1.28150 0.00000 0.00000 0.02873 0.02814 1.30964 A29 2.08544 0.00010 0.00000 -0.07189 -0.07196 2.01348 A30 1.41034 0.00005 0.00000 0.03759 0.03847 1.44882 A31 2.12730 0.00010 0.00000 -0.00038 -0.00005 2.12725 A32 2.13483 0.00005 0.00000 0.00261 0.00140 2.13623 A33 2.02049 -0.00016 0.00000 -0.00230 -0.00141 2.01908 A34 1.97821 0.00003 0.00000 0.00034 -0.00051 1.97770 A35 1.93261 -0.00006 0.00000 -0.00163 -0.00091 1.93171 A36 1.88197 0.00003 0.00000 0.00057 0.00044 1.88241 A37 1.90709 0.00007 0.00000 0.00292 0.00254 1.90963 A38 1.91309 -0.00002 0.00000 -0.00145 -0.00073 1.91236 A39 1.84602 -0.00007 0.00000 -0.00092 -0.00092 1.84511 A40 1.98023 -0.00024 0.00000 -0.00128 -0.00043 1.97980 A41 1.91284 0.00014 0.00000 0.00078 0.00024 1.91307 A42 1.90792 0.00009 0.00000 -0.00073 -0.00073 1.90719 A43 1.88799 0.00000 0.00000 0.00154 0.00102 1.88901 A44 1.92361 0.00008 0.00000 0.00002 -0.00009 1.92352 A45 1.84637 -0.00005 0.00000 -0.00022 0.00006 1.84643 A46 1.03044 0.00010 0.00000 0.01526 0.01541 1.04586 A47 1.74404 -0.00009 0.00000 0.00205 0.00137 1.74541 A48 1.93474 -0.00007 0.00000 -0.01785 -0.01743 1.91730 A49 1.05902 0.00016 0.00000 0.01734 0.01722 1.07623 A50 1.87979 -0.00010 0.00000 0.01226 0.01209 1.89188 A51 1.77042 -0.00010 0.00000 -0.02896 -0.02873 1.74169 A52 2.12853 -0.00014 0.00000 -0.00057 -0.00081 2.12772 A53 2.13763 -0.00001 0.00000 -0.00088 -0.00066 2.13697 A54 2.01673 0.00015 0.00000 0.00146 0.00146 2.01820 A55 1.36298 0.00014 0.00000 0.01646 0.01493 1.37790 A56 1.70243 -0.00002 0.00000 0.00412 0.00452 1.70695 D1 2.02709 0.00003 0.00000 0.00074 0.00081 2.02789 D2 -2.03439 0.00003 0.00000 0.00097 0.00099 -2.03340 D3 -0.00340 0.00002 0.00000 0.00069 0.00082 -0.00257 D4 -2.02734 -0.00007 0.00000 -0.00316 -0.00320 -2.03054 D5 2.03438 0.00000 0.00000 -0.00336 -0.00335 2.03103 D6 0.00323 -0.00003 0.00000 -0.00263 -0.00273 0.00050 D7 0.01069 -0.00012 0.00000 0.00494 0.00289 0.01358 D8 -3.13627 -0.00007 0.00000 0.00493 0.00309 -3.13318 D9 -3.13654 -0.00006 0.00000 -0.00344 -0.00358 -3.14011 D10 -0.00031 -0.00001 0.00000 -0.00345 -0.00338 -0.00368 D11 -0.07298 -0.00003 0.00000 0.03626 0.03505 -0.03793 D12 3.06324 0.00002 0.00000 0.03625 0.03526 3.09850 D13 -0.73605 -0.00002 0.00000 0.09271 0.09038 -0.64567 D14 2.41129 -0.00007 0.00000 0.10126 0.09697 2.50826 D15 -0.00188 0.00002 0.00000 0.00376 0.00378 0.00190 D16 3.13545 0.00007 0.00000 -0.00255 -0.00106 3.13439 D17 -3.02091 -0.00011 0.00000 -0.05007 -0.05226 -3.07317 D18 1.33825 -0.00022 0.00000 0.05490 0.05407 1.39233 D19 -0.78126 -0.00010 0.00000 0.05926 0.05817 -0.72308 D20 -2.91681 -0.00019 0.00000 0.06443 0.06343 -2.85338 D21 -1.92328 -0.00007 0.00000 0.10899 0.10962 -1.81366 D22 2.24039 0.00005 0.00000 0.11335 0.11372 2.35412 D23 0.10484 -0.00004 0.00000 0.11852 0.11898 0.22382 D24 -0.13594 0.00020 0.00000 -0.12703 -0.12680 -0.26274 D25 0.52066 -0.00007 0.00000 -0.07651 -0.07837 0.44229 D26 3.01111 0.00015 0.00000 -0.12702 -0.12701 2.88410 D27 -2.61548 -0.00012 0.00000 -0.07651 -0.07858 -2.69406 D28 0.00236 -0.00001 0.00000 0.00164 0.00151 0.00387 D29 3.13993 0.00003 0.00000 0.00166 0.00168 -3.14157 D30 2.31896 -0.00013 0.00000 -0.01816 -0.01791 2.30106 D31 0.27252 -0.00003 0.00000 -0.01298 -0.01298 0.25954 D32 -1.85276 -0.00010 0.00000 -0.00547 -0.00542 -1.85818 D33 2.18194 -0.00009 0.00000 -0.00294 -0.00224 2.17969 D34 -0.35670 0.00002 0.00000 0.01887 0.01861 -0.33809 D35 -0.64737 -0.00010 0.00000 0.12295 0.12334 -0.52403 D36 1.40686 0.00002 0.00000 0.13919 0.13867 1.54553 D37 -2.87829 -0.00013 0.00000 0.15140 0.15054 -2.72775 D38 -2.48667 -0.00012 0.00000 -0.01431 -0.01412 -2.50079 D39 -0.43244 0.00000 0.00000 0.00193 0.00121 -0.43123 D40 1.56560 -0.00015 0.00000 0.01414 0.01308 1.57868 D41 -1.16367 0.00025 0.00000 0.09781 0.09781 -1.06585 D42 0.52938 0.00006 0.00000 0.01964 0.01933 0.54871 D43 -0.18645 -0.00005 0.00000 -0.00272 -0.00234 -0.18879 D44 2.95909 0.00004 0.00000 -0.00294 -0.00312 2.95597 D45 2.94289 -0.00008 0.00000 -0.00247 -0.00180 2.94109 D46 -0.19475 0.00002 0.00000 -0.00269 -0.00258 -0.19733 D47 -1.45885 -0.00006 0.00000 -0.01320 -0.01227 -1.47112 D48 -1.65732 -0.00005 0.00000 -0.02549 -0.02494 -1.68226 D49 -0.02579 -0.00001 0.00000 0.00087 0.00103 -0.02476 D50 -3.14008 -0.00003 0.00000 0.00077 0.00108 -3.13900 D51 1.69568 -0.00003 0.00000 -0.01347 -0.01284 1.68285 D52 1.49722 -0.00002 0.00000 -0.02575 -0.02551 1.47171 D53 3.12875 0.00002 0.00000 0.00061 0.00046 3.12921 D54 0.01446 0.00000 0.00000 0.00050 0.00052 0.01497 D55 1.97696 0.00010 0.00000 -0.06891 -0.06958 1.90738 D56 -0.02692 -0.00001 0.00000 0.00005 -0.00042 -0.02734 D57 -3.13122 0.00013 0.00000 0.00248 0.00179 -3.12943 D58 -1.16881 0.00000 0.00000 -0.06867 -0.06876 -1.23756 D59 3.11050 -0.00011 0.00000 0.00028 0.00041 3.11091 D60 0.00620 0.00003 0.00000 0.00271 0.00262 0.00882 D61 -1.12924 -0.00001 0.00000 0.01063 0.01163 -1.11761 D62 1.02108 0.00007 0.00000 0.01347 0.01390 1.03498 D63 3.03301 -0.00002 0.00000 0.01183 0.01257 3.04558 D64 0.40736 0.00011 0.00000 0.00434 0.00418 0.41154 D65 2.55768 0.00018 0.00000 0.00718 0.00646 2.56413 D66 -1.71358 0.00009 0.00000 0.00554 0.00513 -1.70845 D67 -2.76923 -0.00003 0.00000 0.00216 0.00217 -2.76706 D68 -0.61891 0.00005 0.00000 0.00500 0.00444 -0.61447 D69 1.39302 -0.00004 0.00000 0.00336 0.00311 1.39613 D70 -0.56823 -0.00002 0.00000 -0.00572 -0.00524 -0.57347 D71 1.54407 -0.00009 0.00000 -0.00405 -0.00406 1.54001 D72 -2.72288 -0.00003 0.00000 -0.00429 -0.00426 -2.72715 D73 -2.73252 -0.00003 0.00000 -0.00605 -0.00562 -2.73814 D74 -0.62023 -0.00010 0.00000 -0.00438 -0.00444 -0.62467 D75 1.39600 -0.00003 0.00000 -0.00462 -0.00464 1.39136 D76 1.53517 0.00002 0.00000 -0.00578 -0.00554 1.52963 D77 -2.63572 -0.00005 0.00000 -0.00411 -0.00436 -2.64007 D78 -0.61948 0.00002 0.00000 -0.00435 -0.00456 -0.62405 D79 -0.60571 -0.00005 0.00000 -0.04529 -0.04587 -0.65158 D80 1.58518 0.00001 0.00000 -0.04391 -0.04534 1.53983 D81 -2.63998 -0.00001 0.00000 -0.04463 -0.04542 -2.68539 D82 1.44683 0.00004 0.00000 0.02256 0.02201 1.46883 D83 1.55888 0.00007 0.00000 0.03009 0.02949 1.58838 D84 0.40700 -0.00005 0.00000 0.00304 0.00271 0.40972 D85 -2.76011 -0.00003 0.00000 0.00310 0.00264 -2.75748 D86 -0.67938 0.00002 0.00000 0.02131 0.02126 -0.65812 D87 -0.56732 0.00006 0.00000 0.02884 0.02875 -0.53857 D88 -1.71920 -0.00006 0.00000 0.00178 0.00197 -1.71723 D89 1.39687 -0.00005 0.00000 0.00185 0.00189 1.39876 D90 -2.69032 0.00004 0.00000 0.02070 0.02067 -2.66965 D91 -2.57826 0.00008 0.00000 0.02823 0.02816 -2.55010 D92 2.55305 -0.00005 0.00000 0.00118 0.00138 2.55442 D93 -0.61407 -0.00003 0.00000 0.00124 0.00130 -0.61277 D94 -1.69716 0.00018 0.00000 -0.02615 -0.02621 -1.72337 D95 0.47000 -0.00004 0.00000 -0.02623 -0.02593 0.44407 D96 2.53096 0.00003 0.00000 -0.02557 -0.02550 2.50546 Item Value Threshold Converged? Maximum Force 0.001032 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.250153 0.001800 NO RMS Displacement 0.043728 0.001200 NO Predicted change in Energy=-4.217414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.882871 -0.025663 -0.451449 2 6 0 1.710017 0.555706 -0.011039 3 6 0 1.693410 -0.694348 -0.509153 4 1 0 4.540162 -0.360114 0.361134 5 1 0 0.984637 1.254886 0.346591 6 1 0 0.953113 -1.429979 -0.734484 7 1 0 4.376664 0.332561 -1.363548 8 8 0 2.996159 -1.125029 -0.809543 9 8 0 3.026544 1.038592 0.057683 10 6 0 -1.397261 0.676914 1.430951 11 6 0 -1.266928 -0.768542 1.223982 12 6 0 -1.970338 -1.386934 0.261247 13 6 0 -2.937938 -0.644417 -0.615670 14 6 0 -2.635395 0.861686 -0.718009 15 6 0 -2.046765 1.438680 0.535882 16 1 0 -0.957267 1.087082 2.337233 17 1 0 -0.584753 -1.301630 1.882580 18 1 0 -1.904992 -2.458415 0.089079 19 1 0 -2.962422 -1.085166 -1.632300 20 1 0 -1.923117 1.043429 -1.552361 21 1 0 -2.159646 2.513335 0.657318 22 1 0 -3.562888 1.403379 -0.989919 23 1 0 -3.958851 -0.791983 -0.198514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291996 0.000000 3 C 2.290023 1.345744 0.000000 4 H 1.097352 2.997826 2.995515 0.000000 5 H 3.267481 1.069078 2.243695 3.905150 0.000000 6 H 3.261241 2.244820 1.067692 3.900245 2.894514 7 H 1.097307 2.998346 2.997396 1.865760 3.909105 8 O 1.457084 2.261999 1.404591 2.083153 3.323682 9 O 1.457789 1.403974 2.258678 2.083147 2.073556 10 C 5.649499 3.427711 3.898283 6.121514 2.680173 11 C 5.466202 3.484410 3.431161 5.885033 3.151765 12 C 6.051533 4.170492 3.807394 6.591734 3.964640 13 C 6.850785 4.838322 4.632842 7.546983 4.463170 14 C 6.583786 4.413166 4.604717 7.358394 3.793760 15 C 6.187059 3.897714 4.430668 6.830359 3.042862 16 H 5.695778 3.593209 4.278025 6.018394 2.786002 17 H 5.199561 3.507343 3.358453 5.428259 3.370166 18 H 6.301571 4.707785 4.051952 6.783575 4.712204 19 H 7.026734 5.210819 4.805307 7.796682 4.997112 20 H 6.005369 3.976583 4.145772 6.885156 3.479334 21 H 6.647397 4.387859 5.147419 7.296017 3.400994 22 H 7.600753 5.429575 5.679813 8.402064 4.742183 23 H 7.883135 5.829877 5.661633 8.528361 5.378186 6 7 8 9 10 6 H 0.000000 7 H 3.901662 0.000000 8 O 2.067043 2.082615 0.000000 9 O 3.319711 2.083555 2.331150 0.000000 10 C 3.827840 6.423863 5.250615 4.646152 0.000000 11 C 3.033425 6.305384 4.736689 4.802071 1.466003 12 C 3.088673 6.773556 5.087365 5.558187 2.440511 13 C 3.971335 7.417358 5.956684 6.233856 2.882405 14 C 4.257862 7.061563 5.972422 5.717565 2.486995 15 C 4.340772 6.789092 5.814968 5.111478 1.342866 16 H 4.406880 6.535741 5.515906 4.590147 1.087741 17 H 3.038178 6.150088 4.483486 4.674222 2.186041 18 H 3.147173 7.025587 5.158170 6.045666 3.447999 19 H 4.031920 7.479596 6.015248 6.575264 3.864992 20 H 3.880640 6.342573 5.427087 5.204941 3.051394 21 H 5.213071 7.180740 6.478557 5.425034 2.133584 22 H 5.337362 8.020146 7.031820 6.682152 3.328409 23 H 4.982137 8.491331 6.989738 7.225813 3.372618 11 12 13 14 15 11 C 0.000000 12 C 1.343150 0.000000 13 C 2.488373 1.502186 0.000000 14 C 2.881263 2.541168 1.539595 0.000000 15 C 2.439970 2.839957 2.541565 1.500550 0.000000 16 H 2.185991 3.384787 3.954843 3.493053 2.134359 17 H 1.087795 2.134443 3.494376 3.955772 3.385317 18 H 2.133261 1.087191 2.203233 3.493988 3.925185 19 H 3.336660 2.158892 1.108331 2.175571 3.450977 20 H 3.379631 3.032832 2.180843 1.111986 2.128913 21 H 3.448010 3.924896 3.492512 2.201319 1.087370 22 H 3.858761 3.447823 2.173499 1.107976 2.151266 23 H 3.044748 2.125918 1.112680 2.180832 3.028409 16 17 18 19 20 16 H 0.000000 17 H 2.459964 0.000000 18 H 4.303827 2.509547 0.000000 19 H 4.949394 4.249065 2.442769 0.000000 20 H 4.007956 4.369135 3.867502 2.370119 0.000000 21 H 2.510384 4.305289 5.010593 4.340048 2.664442 22 H 4.237835 4.943442 4.338930 2.639332 1.770524 23 H 4.355502 3.996903 2.660459 1.770472 3.057098 21 22 23 21 H 0.000000 22 H 2.431971 0.000000 23 H 3.859367 2.367007 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.770522 0.021860 -0.145623 2 6 0 1.555393 0.605048 -0.066008 3 6 0 1.609725 -0.736427 -0.158301 4 1 0 4.363785 -0.019356 0.776614 5 1 0 0.786469 1.344281 0.006229 6 1 0 0.908244 -1.540139 -0.202348 7 1 0 4.331793 0.110421 -1.084352 8 8 0 2.942783 -1.175248 -0.215451 9 8 0 2.849948 1.148223 -0.050765 10 6 0 -1.665212 1.008724 1.035789 11 6 0 -1.484813 -0.423675 1.290453 12 6 0 -2.089514 -1.337135 0.513289 13 6 0 -2.995717 -0.941709 -0.617638 14 6 0 -2.720000 0.475456 -1.152405 15 6 0 -2.253450 1.432132 -0.094693 16 1 0 -1.313355 1.694340 1.803452 17 1 0 -0.849136 -0.699386 2.129020 18 1 0 -1.985339 -2.406099 0.681953 19 1 0 -2.923596 -1.670034 -1.449947 20 1 0 -1.943679 0.429948 -1.947243 21 1 0 -2.400733 2.486504 -0.316008 22 1 0 -3.633123 0.864671 -1.644673 23 1 0 -4.044775 -1.004593 -0.252150 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2047722 0.4863049 0.4534079 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.8024562407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.013655 0.000318 0.002703 Ang= 1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.591173945564E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9984 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 -0.000040302 0.000095607 0.000012268 2 6 0.000897816 -0.002010232 -0.000409780 3 6 0.000237959 0.000926658 -0.000042888 4 1 0.000055600 0.000017133 0.000026757 5 1 -0.000092445 0.000417376 -0.000024820 6 1 -0.000699474 -0.000154570 0.000122591 7 1 0.000052017 0.000069850 -0.000016347 8 8 -0.000288059 -0.000327447 -0.000025028 9 8 -0.000273738 0.000982366 0.000267627 10 6 -0.000314518 -0.000523910 -0.000450404 11 6 -0.000631685 0.000359876 -0.000652406 12 6 0.000327823 0.000546013 0.000352372 13 6 0.000207811 -0.000699363 0.000122154 14 6 -0.000395312 0.000231989 -0.000689172 15 6 0.000588144 -0.000185732 0.000927157 16 1 -0.000045566 -0.000067260 -0.000098194 17 1 -0.000105377 0.000049644 -0.000033675 18 1 -0.000002081 0.000058338 0.000004220 19 1 0.000296370 -0.000028784 0.000600276 20 1 0.000076514 0.000117377 0.000025678 21 1 0.000079472 -0.000004486 0.000114748 22 1 0.000024741 0.000124864 -0.000126015 23 1 0.000044289 0.000004691 -0.000007121 ------------------------------------------------------------------- Cartesian Forces: Max 0.002010232 RMS 0.000435038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000916136 RMS 0.000187449 Search for a saddle point. Step number 114 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 94 104 105 106 112 113 114 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00004 0.00001 0.00022 0.00057 0.00192 Eigenvalues --- 0.00512 0.00580 0.00741 0.00884 0.01032 Eigenvalues --- 0.01446 0.01487 0.01570 0.01646 0.01856 Eigenvalues --- 0.02147 0.02263 0.02396 0.02653 0.02897 Eigenvalues --- 0.03051 0.03384 0.03856 0.04014 0.04620 Eigenvalues --- 0.04806 0.05545 0.05631 0.05673 0.05813 Eigenvalues --- 0.06482 0.07258 0.08503 0.08663 0.08889 Eigenvalues --- 0.09973 0.10199 0.11263 0.12833 0.17852 Eigenvalues --- 0.20562 0.21544 0.22508 0.22936 0.23643 Eigenvalues --- 0.23917 0.25083 0.25328 0.26221 0.26483 Eigenvalues --- 0.26624 0.27605 0.28403 0.29264 0.30159 Eigenvalues --- 0.31811 0.32254 0.32698 0.39223 0.42127 Eigenvalues --- 0.58038 0.58987 0.67783 Eigenvectors required to have negative eigenvalues: R12 R14 R11 R8 D22 1 -0.55884 -0.33261 -0.25934 -0.22066 -0.18877 D27 D25 D41 D35 D14 1 0.17669 0.17032 -0.14931 -0.14907 -0.14891 RFO step: Lambda0=1.316308469D-04 Lambda=-1.06380393D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.03777742 RMS(Int)= 0.00257722 Iteration 2 RMS(Cart)= 0.00246334 RMS(Int)= 0.00050854 Iteration 3 RMS(Cart)= 0.00000665 RMS(Int)= 0.00050852 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050852 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07369 0.00005 0.00000 -0.00003 -0.00003 2.07367 R2 2.07361 0.00006 0.00000 0.00003 0.00003 2.07364 R3 2.75349 0.00043 0.00000 0.00204 0.00214 2.75564 R4 2.75482 0.00009 0.00000 0.00127 0.00139 2.75621 R5 2.54309 -0.00082 0.00000 -0.00038 -0.00003 2.54306 R6 2.02026 0.00025 0.00000 0.00252 0.00351 2.02377 R7 2.65313 -0.00010 0.00000 -0.00066 -0.00070 2.65243 R8 7.36561 0.00020 0.00000 0.05518 0.05443 7.42004 R9 2.01765 0.00037 0.00000 0.00225 0.00260 2.02024 R10 2.65429 -0.00011 0.00000 -0.00051 -0.00057 2.65372 R11 5.75018 -0.00011 0.00000 0.10748 0.10888 5.85906 R12 6.57499 0.00006 0.00000 0.22892 0.22860 6.80359 R13 5.83675 0.00002 0.00000 0.00236 0.00172 5.83847 R14 7.61923 -0.00033 0.00000 -0.05302 -0.05250 7.56673 R15 2.77034 -0.00067 0.00000 -0.00284 -0.00298 2.76736 R16 2.53765 -0.00065 0.00000 -0.00122 -0.00139 2.53626 R17 2.05553 -0.00013 0.00000 -0.00003 -0.00003 2.05550 R18 2.53819 -0.00092 0.00000 -0.00162 -0.00154 2.53664 R19 2.05563 -0.00011 0.00000 0.00010 0.00010 2.05573 R20 2.83872 -0.00048 0.00000 -0.00050 -0.00072 2.83800 R21 2.05449 -0.00006 0.00000 0.00006 0.00006 2.05455 R22 2.90941 0.00036 0.00000 0.00094 0.00038 2.90979 R23 2.09444 -0.00048 0.00000 -0.00159 -0.00148 2.09296 R24 2.10266 -0.00004 0.00000 -0.00013 -0.00013 2.10253 R25 2.83563 0.00043 0.00000 0.00126 0.00120 2.83683 R26 2.10135 0.00005 0.00000 -0.00070 -0.00157 2.09978 R27 2.09377 0.00007 0.00000 -0.00018 -0.00018 2.09360 R28 2.05483 0.00000 0.00000 -0.00003 -0.00003 2.05480 A1 2.03249 -0.00003 0.00000 -0.00004 -0.00004 2.03245 A2 1.89288 0.00000 0.00000 -0.00026 -0.00035 1.89252 A3 1.89203 -0.00005 0.00000 -0.00022 -0.00029 1.89174 A4 1.89218 0.00005 0.00000 -0.00041 -0.00038 1.89181 A5 1.89264 -0.00004 0.00000 -0.00018 -0.00017 1.89247 A6 1.85373 0.00007 0.00000 0.00126 0.00138 1.85512 A7 2.37885 -0.00006 0.00000 -0.00268 -0.00267 2.37619 A8 1.92749 0.00065 0.00000 0.00312 0.00308 1.93056 A9 1.82396 0.00003 0.00000 -0.04429 -0.04497 1.77899 A10 1.97679 -0.00058 0.00000 -0.00044 -0.00040 1.97639 A11 2.53051 -0.00067 0.00000 0.04227 0.04275 2.57326 A12 2.38426 -0.00010 0.00000 -0.00465 -0.00527 2.37900 A13 1.93108 -0.00007 0.00000 -0.00090 -0.00083 1.93025 A14 1.96784 0.00017 0.00000 0.00558 0.00610 1.97394 A15 1.92274 0.00010 0.00000 -0.03303 -0.03446 1.88828 A16 0.65187 0.00007 0.00000 -0.02272 -0.02252 0.62935 A17 2.18785 0.00010 0.00000 0.03157 0.03057 2.21842 A18 2.29351 0.00015 0.00000 0.07943 0.07908 2.37259 A19 0.55748 -0.00010 0.00000 0.00530 0.00521 0.56269 A20 1.85513 -0.00016 0.00000 -0.00071 -0.00082 1.85432 A21 1.85734 -0.00049 0.00000 -0.00276 -0.00282 1.85452 A22 2.10391 0.00008 0.00000 0.00084 0.00055 2.10446 A23 2.04144 -0.00006 0.00000 -0.00045 -0.00030 2.04114 A24 2.13777 -0.00002 0.00000 -0.00040 -0.00026 2.13751 A25 2.10434 0.00030 0.00000 0.00050 0.00070 2.10503 A26 2.04145 -0.00015 0.00000 -0.00004 -0.00014 2.04132 A27 2.13739 -0.00015 0.00000 -0.00046 -0.00056 2.13683 A28 1.30964 0.00003 0.00000 -0.00924 -0.01017 1.29947 A29 2.01348 0.00005 0.00000 -0.02768 -0.02755 1.98593 A30 1.44882 -0.00002 0.00000 0.03327 0.03389 1.48270 A31 2.12725 0.00003 0.00000 0.00049 0.00054 2.12779 A32 2.13623 0.00001 0.00000 -0.00191 -0.00207 2.13416 A33 2.01908 -0.00004 0.00000 0.00145 0.00158 2.02066 A34 1.97770 -0.00002 0.00000 0.00122 0.00102 1.97872 A35 1.93171 -0.00002 0.00000 -0.00205 -0.00183 1.92988 A36 1.88241 0.00000 0.00000 -0.00012 -0.00027 1.88214 A37 1.90963 0.00004 0.00000 -0.00030 -0.00074 1.90889 A38 1.91236 0.00002 0.00000 0.00018 0.00053 1.91289 A39 1.84511 -0.00002 0.00000 0.00110 0.00135 1.84646 A40 1.97980 -0.00036 0.00000 -0.00073 -0.00035 1.97945 A41 1.91307 0.00019 0.00000 0.00115 0.00063 1.91370 A42 1.90719 0.00015 0.00000 0.00133 0.00149 1.90867 A43 1.88901 0.00000 0.00000 -0.00148 -0.00154 1.88747 A44 1.92352 0.00013 0.00000 0.00061 0.00058 1.92410 A45 1.84643 -0.00009 0.00000 -0.00092 -0.00088 1.84556 A46 1.04586 0.00008 0.00000 -0.01746 -0.01709 1.02876 A47 1.74541 -0.00001 0.00000 0.03199 0.03145 1.77687 A48 1.91730 -0.00007 0.00000 -0.01346 -0.01326 1.90404 A49 1.07623 0.00013 0.00000 -0.01818 -0.01788 1.05835 A50 1.89188 -0.00004 0.00000 0.04239 0.04198 1.93385 A51 1.74169 -0.00008 0.00000 -0.02048 -0.02019 1.72150 A52 2.12772 -0.00005 0.00000 0.00063 0.00067 2.12839 A53 2.13697 0.00003 0.00000 0.00128 0.00113 2.13810 A54 2.01820 0.00002 0.00000 -0.00186 -0.00175 2.01645 A55 1.37790 0.00007 0.00000 -0.00107 -0.00182 1.37608 A56 1.70695 0.00001 0.00000 -0.01405 -0.01393 1.69303 D1 2.02789 0.00002 0.00000 0.00232 0.00235 2.03025 D2 -2.03340 0.00002 0.00000 0.00181 0.00181 -2.03159 D3 -0.00257 0.00004 0.00000 0.00206 0.00214 -0.00043 D4 -2.03054 -0.00005 0.00000 -0.00280 -0.00287 -2.03341 D5 2.03103 0.00005 0.00000 -0.00248 -0.00251 2.02852 D6 0.00050 -0.00003 0.00000 -0.00257 -0.00270 -0.00220 D7 0.01358 -0.00015 0.00000 -0.00746 -0.00906 0.00452 D8 -3.13318 -0.00004 0.00000 -0.00049 -0.00164 -3.13482 D9 -3.14011 -0.00010 0.00000 -0.00788 -0.00842 3.13466 D10 -0.00368 0.00002 0.00000 -0.00091 -0.00100 -0.00468 D11 -0.03793 -0.00008 0.00000 0.01103 0.01010 -0.02783 D12 3.09850 0.00003 0.00000 0.01800 0.01752 3.11602 D13 -0.64567 -0.00005 0.00000 0.07673 0.07477 -0.57090 D14 2.50826 -0.00011 0.00000 0.07713 0.07410 2.58236 D15 0.00190 0.00001 0.00000 0.00219 0.00233 0.00423 D16 3.13439 0.00005 0.00000 0.00186 0.00279 3.13719 D17 -3.07317 -0.00008 0.00000 -0.02498 -0.02622 -3.09938 D18 1.39233 -0.00024 0.00000 0.04501 0.04408 1.43641 D19 -0.72308 -0.00017 0.00000 0.05999 0.05913 -0.66395 D20 -2.85338 -0.00016 0.00000 0.05081 0.05015 -2.80323 D21 -1.81366 -0.00013 0.00000 0.07212 0.07214 -1.74152 D22 2.35412 -0.00007 0.00000 0.08710 0.08719 2.44131 D23 0.22382 -0.00006 0.00000 0.07792 0.07821 0.30203 D24 -0.26274 0.00016 0.00000 -0.08154 -0.08152 -0.34425 D25 0.44229 0.00009 0.00000 -0.05319 -0.05388 0.38841 D26 2.88410 0.00005 0.00000 -0.08860 -0.08905 2.79505 D27 -2.69406 -0.00003 0.00000 -0.06025 -0.06141 -2.75547 D28 0.00387 -0.00003 0.00000 -0.00078 -0.00078 0.00309 D29 -3.14157 0.00005 0.00000 0.00439 0.00476 -3.13681 D30 2.30106 -0.00008 0.00000 -0.01970 -0.01976 2.28130 D31 0.25954 -0.00005 0.00000 -0.00015 0.00009 0.25963 D32 -1.85818 -0.00002 0.00000 -0.00507 -0.00462 -1.86279 D33 2.17969 -0.00003 0.00000 -0.01034 -0.00949 2.17020 D34 -0.33809 0.00002 0.00000 0.00556 0.00531 -0.33278 D35 -0.52403 0.00009 0.00000 0.10151 0.10169 -0.42234 D36 1.54553 0.00013 0.00000 0.09969 0.10020 1.64573 D37 -2.72775 0.00009 0.00000 0.11439 0.11460 -2.61314 D38 -2.50079 -0.00004 0.00000 -0.00372 -0.00404 -2.50484 D39 -0.43123 0.00000 0.00000 -0.00555 -0.00553 -0.43676 D40 1.57868 -0.00005 0.00000 0.00916 0.00887 1.58755 D41 -1.06585 0.00013 0.00000 0.07108 0.07171 -0.99414 D42 0.54871 0.00001 0.00000 0.01588 0.01577 0.56448 D43 -0.18879 -0.00007 0.00000 0.00169 0.00197 -0.18682 D44 2.95597 0.00000 0.00000 0.00171 0.00156 2.95753 D45 2.94109 -0.00010 0.00000 0.00105 0.00147 2.94256 D46 -0.19733 -0.00002 0.00000 0.00106 0.00105 -0.19628 D47 -1.47112 -0.00009 0.00000 -0.03069 -0.03026 -1.50138 D48 -1.68226 -0.00007 0.00000 -0.04334 -0.04306 -1.72532 D49 -0.02476 -0.00002 0.00000 -0.00012 -0.00001 -0.02477 D50 -3.13900 -0.00004 0.00000 -0.00245 -0.00230 -3.14130 D51 1.68285 -0.00007 0.00000 -0.03002 -0.02973 1.65312 D52 1.47171 -0.00004 0.00000 -0.04266 -0.04253 1.42918 D53 3.12921 0.00001 0.00000 0.00056 0.00052 3.12973 D54 0.01497 -0.00001 0.00000 -0.00177 -0.00177 0.01320 D55 1.90738 0.00007 0.00000 -0.03719 -0.03786 1.86952 D56 -0.02734 0.00000 0.00000 0.00068 0.00041 -0.02692 D57 -3.12943 0.00006 0.00000 -0.00055 -0.00112 -3.13055 D58 -1.23756 -0.00001 0.00000 -0.03720 -0.03742 -1.27498 D59 3.11091 -0.00008 0.00000 0.00066 0.00085 3.11176 D60 0.00882 -0.00001 0.00000 -0.00057 -0.00068 0.00813 D61 -1.11761 0.00000 0.00000 0.02395 0.02471 -1.09290 D62 1.03498 0.00002 0.00000 0.02288 0.02309 1.05806 D63 3.04558 -0.00002 0.00000 0.02304 0.02357 3.06915 D64 0.41154 0.00008 0.00000 -0.00416 -0.00426 0.40729 D65 2.56413 0.00010 0.00000 -0.00523 -0.00588 2.55825 D66 -1.70845 0.00006 0.00000 -0.00507 -0.00540 -1.71385 D67 -2.76706 0.00002 0.00000 -0.00308 -0.00289 -2.76996 D68 -0.61447 0.00004 0.00000 -0.00414 -0.00452 -0.61899 D69 1.39613 0.00000 0.00000 -0.00399 -0.00404 1.39209 D70 -0.57347 0.00003 0.00000 0.00597 0.00631 -0.56715 D71 1.54001 -0.00007 0.00000 0.00441 0.00456 1.54457 D72 -2.72715 0.00001 0.00000 0.00469 0.00469 -2.72246 D73 -2.73814 0.00005 0.00000 0.00799 0.00853 -2.72961 D74 -0.62467 -0.00006 0.00000 0.00643 0.00678 -0.61789 D75 1.39136 0.00003 0.00000 0.00672 0.00691 1.39827 D76 1.52963 0.00004 0.00000 0.00674 0.00703 1.53667 D77 -2.64007 -0.00007 0.00000 0.00518 0.00528 -2.63480 D78 -0.62405 0.00002 0.00000 0.00547 0.00541 -0.61864 D79 -0.65158 -0.00002 0.00000 -0.02615 -0.02626 -0.67785 D80 1.53983 -0.00003 0.00000 -0.02625 -0.02678 1.51306 D81 -2.68539 0.00001 0.00000 -0.02559 -0.02579 -2.71118 D82 1.46883 0.00005 0.00000 -0.00511 -0.00555 1.46328 D83 1.58838 0.00008 0.00000 -0.00266 -0.00326 1.58511 D84 0.40972 -0.00005 0.00000 -0.00396 -0.00428 0.40543 D85 -2.75748 -0.00003 0.00000 -0.00173 -0.00210 -2.75958 D86 -0.65812 0.00004 0.00000 -0.00504 -0.00502 -0.66314 D87 -0.53857 0.00008 0.00000 -0.00259 -0.00273 -0.54130 D88 -1.71723 -0.00005 0.00000 -0.00389 -0.00375 -1.72098 D89 1.39876 -0.00003 0.00000 -0.00167 -0.00157 1.39719 D90 -2.66965 0.00008 0.00000 -0.00344 -0.00343 -2.67307 D91 -2.55010 0.00011 0.00000 -0.00099 -0.00113 -2.55124 D92 2.55442 -0.00002 0.00000 -0.00229 -0.00215 2.55227 D93 -0.61277 0.00000 0.00000 -0.00007 0.00003 -0.61275 D94 -1.72337 0.00026 0.00000 -0.01209 -0.01188 -1.73525 D95 0.44407 -0.00007 0.00000 -0.01323 -0.01292 0.43115 D96 2.50546 0.00003 0.00000 -0.01374 -0.01347 2.49200 Item Value Threshold Converged? Maximum Force 0.000916 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.193520 0.001800 NO RMS Displacement 0.038826 0.001200 NO Predicted change in Energy= 1.315231D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.901485 -0.055853 -0.423284 2 6 0 1.747189 0.593051 0.002745 3 6 0 1.689070 -0.633696 -0.547434 4 1 0 4.530727 -0.450008 0.384705 5 1 0 1.040826 1.306463 0.375565 6 1 0 0.919215 -1.327572 -0.809661 7 1 0 4.424980 0.320053 -1.311410 8 8 0 2.978821 -1.104374 -0.842449 9 8 0 3.079164 1.020616 0.117364 10 6 0 -1.384672 0.680661 1.404656 11 6 0 -1.256116 -0.764956 1.209196 12 6 0 -1.975994 -1.393949 0.266857 13 6 0 -2.961205 -0.662909 -0.599377 14 6 0 -2.668535 0.844035 -0.719514 15 6 0 -2.053847 1.432776 0.517053 16 1 0 -0.926767 1.099991 2.297758 17 1 0 -0.560232 -1.290585 1.859479 18 1 0 -1.909426 -2.467021 0.105198 19 1 0 -2.997941 -1.111805 -1.611206 20 1 0 -1.975637 1.023445 -1.569441 21 1 0 -2.168303 2.508070 0.630989 22 1 0 -3.603477 1.380459 -0.975514 23 1 0 -3.974308 -0.812863 -0.164587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289884 0.000000 3 C 2.289999 1.345728 0.000000 4 H 1.097337 2.996990 2.996270 0.000000 5 H 3.267634 1.070934 2.244185 3.907004 0.000000 6 H 3.265041 2.243733 1.069067 3.903799 2.890967 7 H 1.097325 2.995346 2.996414 1.865739 3.907862 8 O 1.458219 2.261088 1.404289 2.083869 3.324382 9 O 1.458526 1.403605 2.260767 2.083565 2.074415 10 C 5.641566 3.432431 3.871186 6.108244 2.708080 11 C 5.456067 3.509921 3.431778 5.853762 3.203382 12 C 6.067252 4.228476 3.830633 6.575890 4.050338 13 C 6.891737 4.910088 4.650657 7.559285 4.565653 14 C 6.637975 4.481436 4.604565 7.397514 3.895176 15 C 6.210171 3.926516 4.406004 6.849745 3.100480 16 H 5.661454 3.560072 4.235965 5.987196 2.758420 17 H 5.161636 3.509948 3.359181 5.366506 3.392646 18 H 6.313454 4.769210 4.090988 6.754408 4.797527 19 H 7.080133 5.294113 4.829936 7.816808 5.109493 20 H 6.084334 4.064042 4.149782 6.951440 3.600305 21 H 6.672894 4.403756 5.112603 7.327201 3.436220 22 H 7.661097 5.496056 5.679008 8.447845 4.837401 23 H 7.916319 5.894075 5.679131 8.530475 5.471277 6 7 8 9 10 6 H 0.000000 7 H 3.905997 0.000000 8 O 2.071924 2.083337 0.000000 9 O 3.322460 2.084084 2.333857 0.000000 10 C 3.774135 6.423325 5.222633 4.658167 0.000000 11 C 3.020660 6.309164 4.717960 4.814043 1.464424 12 C 3.089584 6.811842 5.085726 5.604203 2.438904 13 C 3.942544 7.485248 5.961366 6.311420 2.882149 14 C 4.194753 7.137426 5.975286 5.810988 2.487387 15 C 4.268348 6.823242 5.797683 5.165019 1.342129 16 H 4.353937 6.501969 5.474828 4.561568 1.087725 17 H 3.051957 6.123809 4.456454 4.649927 2.184577 18 H 3.183790 7.063941 5.162344 6.086853 3.445556 19 H 4.004141 7.565703 6.026005 6.668312 3.861476 20 H 3.805879 6.444318 5.440844 5.328820 3.051556 21 H 5.130340 7.213301 6.458611 5.478342 2.133556 22 H 5.274058 8.105147 7.036956 6.780970 3.328366 23 H 4.962622 8.552587 6.992173 7.293326 3.376293 11 12 13 14 15 11 C 0.000000 12 C 1.342334 0.000000 13 C 2.487705 1.501806 0.000000 14 C 2.881614 2.541871 1.539795 0.000000 15 C 2.438332 2.838844 2.541970 1.501185 0.000000 16 H 2.184368 3.383071 3.954762 3.493307 2.133533 17 H 1.087846 2.133426 3.493511 3.956355 3.383739 18 H 2.131350 1.087221 2.203970 3.495638 3.924143 19 H 3.333006 2.156642 1.107545 2.174611 3.449014 20 H 3.381850 3.035751 2.180862 1.111158 2.127704 21 H 3.446607 3.923687 3.492506 2.200705 1.087354 22 H 3.858221 3.448119 2.174706 1.107883 2.152173 23 H 3.046005 2.125339 1.112613 2.181352 3.032441 16 17 18 19 20 16 H 0.000000 17 H 2.457904 0.000000 18 H 4.300757 2.506357 0.000000 19 H 4.945888 4.245002 2.442851 0.000000 20 H 4.007644 4.372138 3.871970 2.367729 0.000000 21 H 2.510422 4.304052 5.009491 4.338114 2.661413 22 H 4.237658 4.942975 4.340605 2.642377 1.769201 23 H 4.360007 3.997621 2.659467 1.770697 3.056195 21 22 23 21 H 0.000000 22 H 2.431477 0.000000 23 H 3.863054 2.367652 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.783503 -0.023962 -0.123805 2 6 0 1.590528 0.633811 -0.081774 3 6 0 1.599012 -0.706232 -0.205053 4 1 0 4.353983 -0.108044 0.809807 5 1 0 0.843700 1.398119 -0.011207 6 1 0 0.865393 -1.480303 -0.279364 7 1 0 4.368624 0.066926 -1.047652 8 8 0 2.916613 -1.190641 -0.241128 9 8 0 2.901050 1.132779 -0.021208 10 6 0 -1.643634 1.034141 0.995959 11 6 0 -1.473124 -0.390020 1.291308 12 6 0 -2.104260 -1.320483 0.557983 13 6 0 -3.031183 -0.952206 -0.564785 14 6 0 -2.758004 0.446148 -1.148694 15 6 0 -2.254269 1.429131 -0.132057 16 1 0 -1.265801 1.739135 1.733096 17 1 0 -0.821283 -0.646486 2.123616 18 1 0 -2.005141 -2.384237 0.759605 19 1 0 -2.979289 -1.705280 -1.375243 20 1 0 -2.003412 0.370981 -1.960858 21 1 0 -2.397378 2.477479 -0.382702 22 1 0 -3.679546 0.829934 -1.629185 23 1 0 -4.072580 -0.997294 -0.175727 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2217463 0.4821109 0.4495378 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.4791102452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.008322 -0.001644 0.002467 Ang= 1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590899392417E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9984 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 -0.000082411 0.000012596 0.000000689 2 6 -0.000436453 -0.000925116 0.000123080 3 6 -0.000027206 0.000894745 0.000317460 4 1 -0.000007564 0.000004504 -0.000000250 5 1 0.000595163 -0.000223886 -0.000304543 6 1 0.000094466 0.000086794 -0.000017191 7 1 0.000001998 0.000025066 0.000002772 8 8 -0.000163247 0.000086025 0.000100443 9 8 -0.000192754 0.000037124 -0.000257630 10 6 0.000035193 0.000141589 0.000272047 11 6 0.000127948 -0.000172477 -0.000028281 12 6 0.000108606 -0.000061734 -0.000169590 13 6 0.000118028 -0.000483260 0.000150166 14 6 -0.000226975 0.000204958 -0.000102868 15 6 -0.000306394 0.000363297 0.000088046 16 1 -0.000010572 0.000020752 -0.000000017 17 1 -0.000027482 -0.000029176 0.000038596 18 1 -0.000181575 -0.000010414 -0.000142971 19 1 0.000117667 -0.000184827 0.000176109 20 1 0.000297252 0.000090940 -0.000340301 21 1 0.000196298 0.000036866 0.000154262 22 1 -0.000034274 0.000029522 -0.000007351 23 1 0.000004288 0.000056112 -0.000052679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925116 RMS 0.000236177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000856177 RMS 0.000119606 Search for a saddle point. Step number 115 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 94 99 106 107 114 115 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00009 -0.00003 0.00014 0.00060 0.00195 Eigenvalues --- 0.00513 0.00583 0.00743 0.00885 0.01037 Eigenvalues --- 0.01444 0.01484 0.01568 0.01648 0.01868 Eigenvalues --- 0.02144 0.02265 0.02403 0.02649 0.02906 Eigenvalues --- 0.03063 0.03403 0.03854 0.04006 0.04596 Eigenvalues --- 0.04862 0.05562 0.05643 0.05673 0.05815 Eigenvalues --- 0.06462 0.07258 0.08501 0.08677 0.08891 Eigenvalues --- 0.09969 0.10201 0.11279 0.12988 0.18088 Eigenvalues --- 0.20515 0.21568 0.22496 0.22943 0.23632 Eigenvalues --- 0.23920 0.25082 0.25325 0.26221 0.26484 Eigenvalues --- 0.26618 0.27602 0.28414 0.29246 0.30197 Eigenvalues --- 0.31789 0.32266 0.32712 0.39256 0.42128 Eigenvalues --- 0.58000 0.59006 0.67745 Eigenvectors required to have negative eigenvalues: R12 D37 D35 D36 R11 1 0.50839 0.25403 0.23190 0.22660 0.21036 D41 D26 D22 D24 D23 1 0.20781 -0.19264 0.19199 -0.18440 0.16742 RFO step: Lambda0=5.069939517D-05 Lambda=-1.75634634D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.315 Iteration 1 RMS(Cart)= 0.03781541 RMS(Int)= 0.00271349 Iteration 2 RMS(Cart)= 0.00298090 RMS(Int)= 0.00043471 Iteration 3 RMS(Cart)= 0.00000415 RMS(Int)= 0.00043469 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07367 -0.00001 0.00000 0.00001 0.00001 2.07367 R2 2.07364 0.00001 0.00000 -0.00001 -0.00001 2.07363 R3 2.75564 -0.00014 0.00000 -0.00074 -0.00069 2.75494 R4 2.75621 -0.00019 0.00000 -0.00069 -0.00069 2.75553 R5 2.54306 -0.00086 0.00000 -0.00036 0.00000 2.54306 R6 2.02377 -0.00045 0.00000 -0.00149 -0.00035 2.02342 R7 2.65243 -0.00018 0.00000 0.00085 0.00080 2.65322 R8 7.42004 -0.00018 0.00000 -0.05971 -0.06119 7.35885 R9 2.02024 -0.00016 0.00000 -0.00056 0.00017 2.02041 R10 2.65372 -0.00017 0.00000 -0.00002 0.00001 2.65373 R11 5.85906 0.00020 0.00000 0.00772 0.00852 5.86758 R12 6.80359 -0.00004 0.00000 0.03869 0.03857 6.84216 R13 5.83847 -0.00005 0.00000 -0.07891 -0.07819 5.76028 R14 7.56673 -0.00017 0.00000 -0.23530 -0.23510 7.33163 R15 2.76736 0.00025 0.00000 0.00097 0.00105 2.76842 R16 2.53626 0.00019 0.00000 0.00067 0.00073 2.53699 R17 2.05550 0.00000 0.00000 -0.00001 -0.00001 2.05549 R18 2.53664 0.00011 0.00000 0.00039 0.00037 2.53701 R19 2.05573 0.00002 0.00000 0.00002 0.00002 2.05575 R20 2.83800 -0.00013 0.00000 -0.00013 -0.00026 2.83774 R21 2.05455 0.00002 0.00000 0.00010 0.00010 2.05465 R22 2.90979 0.00051 0.00000 0.00013 -0.00049 2.90930 R23 2.09296 -0.00006 0.00000 0.00011 -0.00057 2.09239 R24 2.10253 -0.00003 0.00000 0.00005 0.00005 2.10258 R25 2.83683 0.00038 0.00000 -0.00059 -0.00062 2.83620 R26 2.09978 0.00043 0.00000 0.00000 0.00000 2.09978 R27 2.09360 0.00004 0.00000 0.00020 0.00020 2.09379 R28 2.05480 0.00003 0.00000 -0.00006 -0.00006 2.05474 A1 2.03245 0.00000 0.00000 -0.00001 -0.00001 2.03244 A2 1.89252 0.00004 0.00000 0.00004 -0.00008 1.89245 A3 1.89174 0.00003 0.00000 0.00008 0.00012 1.89187 A4 1.89181 0.00005 0.00000 0.00018 0.00027 1.89207 A5 1.89247 0.00002 0.00000 0.00023 0.00017 1.89263 A6 1.85512 -0.00016 0.00000 -0.00059 -0.00053 1.85459 A7 2.37619 0.00013 0.00000 0.00257 0.00262 2.37880 A8 1.93056 0.00010 0.00000 -0.00147 -0.00131 1.92925 A9 1.77899 0.00008 0.00000 -0.04188 -0.04244 1.73655 A10 1.97639 -0.00023 0.00000 -0.00110 -0.00131 1.97508 A11 2.57326 -0.00019 0.00000 0.04259 0.04268 2.61594 A12 2.37900 0.00013 0.00000 0.00107 0.00155 2.38055 A13 1.93025 0.00008 0.00000 0.00064 0.00039 1.93064 A14 1.97394 -0.00021 0.00000 -0.00171 -0.00196 1.97198 A15 1.88828 -0.00006 0.00000 -0.07584 -0.07560 1.81269 A16 0.62935 0.00012 0.00000 -0.00323 -0.00322 0.62613 A17 2.21842 0.00001 0.00000 0.02829 0.02680 2.24522 A18 2.37259 0.00001 0.00000 0.06136 0.06148 2.43406 A19 0.56269 -0.00002 0.00000 0.02431 0.02417 0.58686 A20 1.85432 -0.00001 0.00000 0.00029 0.00040 1.85471 A21 1.85452 -0.00001 0.00000 0.00112 0.00104 1.85557 A22 2.10446 -0.00002 0.00000 0.00041 0.00027 2.10473 A23 2.04114 0.00003 0.00000 -0.00010 -0.00002 2.04112 A24 2.13751 -0.00001 0.00000 -0.00029 -0.00023 2.13729 A25 2.10503 0.00007 0.00000 -0.00006 -0.00011 2.10493 A26 2.04132 -0.00002 0.00000 0.00014 0.00016 2.04148 A27 2.13683 -0.00005 0.00000 -0.00008 -0.00005 2.13678 A28 1.29947 -0.00007 0.00000 0.02344 0.02320 1.32267 A29 1.98593 -0.00002 0.00000 -0.06436 -0.06404 1.92189 A30 1.48270 0.00014 0.00000 0.03732 0.03772 1.52042 A31 2.12779 0.00005 0.00000 -0.00017 -0.00002 2.12777 A32 2.13416 0.00008 0.00000 0.00055 -0.00017 2.13399 A33 2.02066 -0.00012 0.00000 -0.00044 0.00013 2.02079 A34 1.97872 0.00001 0.00000 0.00007 -0.00007 1.97864 A35 1.92988 -0.00005 0.00000 -0.00018 -0.00025 1.92963 A36 1.88214 0.00002 0.00000 0.00003 0.00000 1.88214 A37 1.90889 0.00003 0.00000 0.00122 0.00112 1.91000 A38 1.91289 0.00000 0.00000 -0.00039 -0.00011 1.91278 A39 1.84646 -0.00002 0.00000 -0.00084 -0.00076 1.84570 A40 1.97945 -0.00005 0.00000 0.00128 0.00156 1.98101 A41 1.91370 -0.00005 0.00000 -0.00122 -0.00174 1.91196 A42 1.90867 0.00008 0.00000 -0.00022 0.00000 1.90868 A43 1.88747 0.00004 0.00000 0.00160 0.00169 1.88916 A44 1.92410 -0.00001 0.00000 -0.00143 -0.00160 1.92250 A45 1.84556 -0.00001 0.00000 -0.00010 -0.00002 1.84554 A46 1.02876 0.00002 0.00000 0.02288 0.02285 1.05162 A47 1.77687 -0.00012 0.00000 -0.00535 -0.00556 1.77130 A48 1.90404 -0.00002 0.00000 -0.02078 -0.02073 1.88331 A49 1.05835 0.00004 0.00000 0.01147 0.01117 1.06952 A50 1.93385 -0.00017 0.00000 0.01324 0.01282 1.94667 A51 1.72150 0.00000 0.00000 -0.02717 -0.02653 1.69497 A52 2.12839 -0.00007 0.00000 -0.00068 -0.00074 2.12765 A53 2.13810 -0.00007 0.00000 -0.00251 -0.00216 2.13594 A54 2.01645 0.00013 0.00000 0.00312 0.00282 2.01926 A55 1.37608 -0.00001 0.00000 0.01014 0.00939 1.38547 A56 1.69303 -0.00002 0.00000 -0.00122 -0.00131 1.69172 D1 2.03025 -0.00002 0.00000 -0.00053 -0.00063 2.02962 D2 -2.03159 0.00004 0.00000 -0.00040 -0.00051 -2.03210 D3 -0.00043 0.00001 0.00000 -0.00034 -0.00046 -0.00089 D4 -2.03341 0.00003 0.00000 -0.00049 -0.00063 -2.03404 D5 2.02852 0.00000 0.00000 -0.00069 -0.00082 2.02770 D6 -0.00220 0.00002 0.00000 -0.00071 -0.00094 -0.00314 D7 0.00452 -0.00007 0.00000 -0.00531 -0.00582 -0.00130 D8 -3.13482 -0.00006 0.00000 -0.00119 -0.00112 -3.13594 D9 3.13466 0.00004 0.00000 -0.00598 -0.00718 3.12748 D10 -0.00468 0.00004 0.00000 -0.00187 -0.00247 -0.00716 D11 -0.02783 0.00001 0.00000 -0.02641 -0.02598 -0.05380 D12 3.11602 0.00001 0.00000 -0.02230 -0.02127 3.09475 D13 -0.57090 0.00001 0.00000 0.01755 0.01756 -0.55334 D14 2.58236 -0.00010 0.00000 0.01824 0.01894 2.60130 D15 0.00423 -0.00003 0.00000 0.00158 0.00209 0.00632 D16 3.13719 0.00005 0.00000 0.00110 0.00110 3.13828 D17 -3.09938 0.00001 0.00000 0.04161 0.04218 -3.05721 D18 1.43641 -0.00002 0.00000 0.04760 0.04680 1.48321 D19 -0.66395 -0.00001 0.00000 0.04784 0.04694 -0.61701 D20 -2.80323 -0.00009 0.00000 0.05689 0.05608 -2.74716 D21 -1.74152 -0.00006 0.00000 0.00961 0.00902 -1.73250 D22 2.44131 -0.00005 0.00000 0.00985 0.00916 2.45047 D23 0.30203 -0.00012 0.00000 0.01890 0.01829 0.32032 D24 -0.34425 -0.00001 0.00000 -0.03529 -0.03580 -0.38005 D25 0.38841 -0.00003 0.00000 0.01852 0.01928 0.40770 D26 2.79505 -0.00001 0.00000 -0.03947 -0.04058 2.75447 D27 -2.75547 -0.00003 0.00000 0.01434 0.01450 -2.74097 D28 0.00309 -0.00003 0.00000 0.00134 0.00179 0.00488 D29 -3.13681 -0.00003 0.00000 0.00443 0.00531 -3.13150 D30 2.28130 0.00001 0.00000 -0.01297 -0.01251 2.26879 D31 0.25963 0.00001 0.00000 -0.00806 -0.00796 0.25167 D32 -1.86279 -0.00007 0.00000 -0.00244 -0.00201 -1.86480 D33 2.17020 -0.00005 0.00000 0.03370 0.03402 2.20422 D34 -0.33278 -0.00001 0.00000 0.01236 0.01213 -0.32065 D35 -0.42234 -0.00007 0.00000 0.06254 0.06389 -0.35846 D36 1.64573 -0.00004 0.00000 0.07555 0.07636 1.72209 D37 -2.61314 -0.00011 0.00000 0.08425 0.08439 -2.52875 D38 -2.50484 -0.00008 0.00000 -0.01252 -0.01267 -2.51751 D39 -0.43676 -0.00005 0.00000 0.00049 -0.00020 -0.43696 D40 1.58755 -0.00012 0.00000 0.00920 0.00783 1.59538 D41 -0.99414 0.00008 0.00000 0.02763 0.02695 -0.96719 D42 0.56448 0.00006 0.00000 0.01597 0.01586 0.58034 D43 -0.18682 0.00000 0.00000 0.00090 0.00117 -0.18565 D44 2.95753 -0.00001 0.00000 -0.00064 -0.00062 2.95691 D45 2.94256 0.00004 0.00000 0.00245 0.00293 2.94549 D46 -0.19628 0.00003 0.00000 0.00092 0.00114 -0.19513 D47 -1.50138 0.00009 0.00000 -0.00712 -0.00676 -1.50815 D48 -1.72532 0.00014 0.00000 -0.02184 -0.02102 -1.74634 D49 -0.02477 -0.00002 0.00000 0.00173 0.00175 -0.02302 D50 -3.14130 0.00007 0.00000 0.00507 0.00541 -3.13589 D51 1.65312 0.00004 0.00000 -0.00876 -0.00862 1.64449 D52 1.42918 0.00009 0.00000 -0.02349 -0.02288 1.40630 D53 3.12973 -0.00007 0.00000 0.00009 -0.00012 3.12962 D54 0.01320 0.00002 0.00000 0.00342 0.00355 0.01675 D55 1.86952 -0.00009 0.00000 -0.06486 -0.06483 1.80469 D56 -0.02692 -0.00002 0.00000 -0.00207 -0.00240 -0.02933 D57 -3.13055 0.00001 0.00000 -0.00015 -0.00041 -3.13095 D58 -1.27498 -0.00008 0.00000 -0.06324 -0.06294 -1.33793 D59 3.11176 -0.00001 0.00000 -0.00045 -0.00051 3.11124 D60 0.00813 0.00002 0.00000 0.00147 0.00148 0.00962 D61 -1.09290 0.00010 0.00000 0.00965 0.01022 -1.08268 D62 1.05806 0.00011 0.00000 0.01116 0.01145 1.06951 D63 3.06915 0.00008 0.00000 0.01008 0.01041 3.07956 D64 0.40729 0.00002 0.00000 0.00056 0.00073 0.40801 D65 2.55825 0.00003 0.00000 0.00206 0.00195 2.56020 D66 -1.71385 0.00000 0.00000 0.00098 0.00091 -1.71294 D67 -2.76996 0.00000 0.00000 -0.00123 -0.00115 -2.77111 D68 -0.61899 0.00001 0.00000 0.00028 0.00007 -0.61892 D69 1.39209 -0.00002 0.00000 -0.00080 -0.00097 1.39112 D70 -0.56715 -0.00001 0.00000 0.00137 0.00139 -0.56576 D71 1.54457 -0.00003 0.00000 0.00341 0.00336 1.54793 D72 -2.72246 -0.00002 0.00000 0.00248 0.00237 -2.72009 D73 -2.72961 0.00002 0.00000 0.00064 0.00092 -2.72869 D74 -0.61789 0.00001 0.00000 0.00268 0.00289 -0.61500 D75 1.39827 0.00001 0.00000 0.00175 0.00190 1.40017 D76 1.53667 0.00003 0.00000 0.00118 0.00126 1.53793 D77 -2.63480 0.00001 0.00000 0.00322 0.00324 -2.63156 D78 -0.61864 0.00002 0.00000 0.00229 0.00224 -0.61640 D79 -0.67785 -0.00007 0.00000 -0.04044 -0.04065 -0.71849 D80 1.51306 -0.00007 0.00000 -0.03962 -0.04012 1.47294 D81 -2.71118 -0.00007 0.00000 -0.03991 -0.04010 -2.75127 D82 1.46328 -0.00006 0.00000 0.02120 0.02094 1.48422 D83 1.58511 -0.00007 0.00000 0.01761 0.01694 1.60205 D84 0.40543 -0.00002 0.00000 -0.00277 -0.00284 0.40259 D85 -2.75958 -0.00010 0.00000 -0.00596 -0.00634 -2.76592 D86 -0.66314 0.00001 0.00000 0.02077 0.02092 -0.64222 D87 -0.54130 -0.00001 0.00000 0.01718 0.01692 -0.52438 D88 -1.72098 0.00005 0.00000 -0.00320 -0.00287 -1.72385 D89 1.39719 -0.00004 0.00000 -0.00638 -0.00636 1.39082 D90 -2.67307 0.00000 0.00000 0.02075 0.02086 -2.65222 D91 -2.55124 -0.00002 0.00000 0.01717 0.01685 -2.53439 D92 2.55227 0.00004 0.00000 -0.00321 -0.00293 2.54934 D93 -0.61275 -0.00004 0.00000 -0.00640 -0.00643 -0.61918 D94 -1.73525 0.00012 0.00000 -0.01939 -0.01902 -1.75427 D95 0.43115 0.00005 0.00000 -0.01754 -0.01709 0.41406 D96 2.49200 0.00005 0.00000 -0.01846 -0.01813 2.47387 Item Value Threshold Converged? Maximum Force 0.000856 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.161591 0.001800 NO RMS Displacement 0.039847 0.001200 NO Predicted change in Energy=-4.135110D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.874755 -0.067241 -0.451515 2 6 0 1.745767 0.622041 0.038542 3 6 0 1.645134 -0.578000 -0.562094 4 1 0 4.505274 -0.514027 0.327577 5 1 0 1.067607 1.339137 0.453721 6 1 0 0.853701 -1.242062 -0.837318 7 1 0 4.394591 0.333047 -1.331088 8 8 0 2.916277 -1.069993 -0.900004 9 8 0 3.091708 1.005990 0.149528 10 6 0 -1.395163 0.678177 1.420625 11 6 0 -1.273091 -0.771192 1.245692 12 6 0 -1.972917 -1.405842 0.291834 13 6 0 -2.930991 -0.678070 -0.606746 14 6 0 -2.625033 0.825219 -0.735889 15 6 0 -2.035730 1.425057 0.507285 16 1 0 -0.955292 1.105004 2.319214 17 1 0 -0.597704 -1.294258 1.919258 18 1 0 -1.910415 -2.481272 0.144503 19 1 0 -2.946196 -1.138768 -1.613481 20 1 0 -1.912490 0.989060 -1.572615 21 1 0 -2.138931 2.503026 0.605246 22 1 0 -3.550169 1.365344 -1.018775 23 1 0 -3.955673 -0.816346 -0.195812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290819 0.000000 3 C 2.290046 1.345730 0.000000 4 H 1.097341 2.998178 2.995999 0.000000 5 H 3.267633 1.070748 2.245179 3.907389 0.000000 6 H 3.264324 2.244503 1.069155 3.901410 2.893981 7 H 1.097319 2.995942 2.996810 1.865733 3.907247 8 O 1.457852 2.261402 1.404295 2.083499 3.324764 9 O 1.458163 1.404026 2.260090 2.083344 2.073766 10 C 5.642038 3.432018 3.840906 6.118110 2.727088 11 C 5.465929 3.537205 3.438234 5.856499 3.249550 12 C 6.044806 4.243239 3.808517 6.539386 4.099500 13 C 6.834865 4.896810 4.577436 7.496526 4.602445 14 C 6.566932 4.443526 4.498172 7.332518 3.913422 15 C 6.170906 3.894134 4.324878 6.824741 3.104989 16 H 5.690382 3.567974 4.230444 6.033710 2.761703 17 H 5.208553 3.563868 3.420593 5.402092 3.443229 18 H 6.296902 4.796817 4.094344 6.713020 4.853839 19 H 7.001693 5.276755 4.743436 7.725440 5.150140 20 H 5.988726 4.014147 4.016654 6.859861 3.620714 21 H 6.624759 4.353175 5.017424 7.302408 3.414598 22 H 7.583111 5.451363 5.565637 8.380624 4.846936 23 H 7.870333 5.884752 5.617830 8.482510 5.504666 6 7 8 9 10 6 H 0.000000 7 H 3.906747 0.000000 8 O 2.070690 2.083210 0.000000 9 O 3.322089 2.083886 2.332809 0.000000 10 C 3.720620 6.419680 5.199032 4.674950 0.000000 11 C 3.013950 6.323113 4.716365 4.838535 1.464982 12 C 3.048209 6.797261 5.043559 5.611382 2.439489 13 C 3.833425 7.430422 5.867720 6.299278 2.882430 14 C 4.047905 7.061984 5.858744 5.787725 2.486916 15 C 4.155755 6.776513 5.720849 5.156959 1.342515 16 H 4.329535 6.522413 5.484799 4.592989 1.087718 17 H 3.115769 6.175426 4.510720 4.694128 2.185194 18 H 3.184329 7.060514 5.136113 6.097725 3.446170 19 H 3.879732 7.492205 5.906130 6.645635 3.861708 20 H 3.629102 6.345703 5.292361 5.292264 3.053483 21 H 5.006248 7.151580 6.370821 5.459704 2.132629 22 H 5.121091 8.017629 6.910853 6.753413 3.326698 23 H 4.870611 8.505108 6.912592 7.287369 3.376786 11 12 13 14 15 11 C 0.000000 12 C 1.342528 0.000000 13 C 2.487736 1.501667 0.000000 14 C 2.881482 2.541477 1.539535 0.000000 15 C 2.439338 2.839781 2.542774 1.500854 0.000000 16 H 2.184847 3.383812 3.955247 3.492845 2.133745 17 H 1.087859 2.133582 3.493509 3.956267 3.384709 18 H 2.131472 1.087272 2.203971 3.495519 3.925139 19 H 3.333056 2.156113 1.107244 2.174985 3.449608 20 H 3.383810 3.035684 2.179351 1.111158 2.128677 21 H 3.446789 3.924925 3.495090 2.202265 1.087319 22 H 3.857160 3.447448 2.174556 1.107987 2.150802 23 H 3.045689 2.125236 1.112637 2.181060 3.033878 16 17 18 19 20 16 H 0.000000 17 H 2.458514 0.000000 18 H 4.301512 2.506385 0.000000 19 H 4.946140 4.244977 2.442471 0.000000 20 H 4.009489 4.374400 3.871912 2.365982 0.000000 21 H 2.508616 4.303646 5.010761 4.340171 2.662038 22 H 4.235957 4.941920 4.340330 2.643679 1.769271 23 H 4.361105 3.997234 2.659112 1.769967 3.054452 21 22 23 21 H 0.000000 22 H 2.433794 0.000000 23 H 3.867877 2.366744 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.764477 -0.070979 -0.120719 2 6 0 1.594188 0.660382 -0.067707 3 6 0 1.557930 -0.677641 -0.206882 4 1 0 4.332689 -0.186833 0.810877 5 1 0 0.875489 1.449961 0.013154 6 1 0 0.799968 -1.427610 -0.285187 7 1 0 4.351452 0.012427 -1.044090 8 8 0 2.858447 -1.205523 -0.252066 9 8 0 2.921631 1.112924 -0.001448 10 6 0 -1.651795 1.075267 0.966801 11 6 0 -1.498899 -0.335851 1.329487 12 6 0 -2.109142 -1.295063 0.615416 13 6 0 -2.996965 -0.972295 -0.551886 14 6 0 -2.698540 0.398805 -1.185285 15 6 0 -2.222230 1.423518 -0.197532 16 1 0 -1.293570 1.810209 1.684203 17 1 0 -0.876276 -0.558539 2.193308 18 1 0 -2.022201 -2.349459 0.866120 19 1 0 -2.922606 -1.759995 -1.326475 20 1 0 -1.920419 0.284292 -1.970197 21 1 0 -2.345623 2.461146 -0.498139 22 1 0 -3.602900 0.765729 -1.709819 23 1 0 -4.050781 -0.997394 -0.195792 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1981991 0.4876538 0.4558799 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.9147093603 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.013692 0.002097 0.002377 Ang= 1.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.591225911313E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9984 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 -0.000074126 0.000040940 0.000032330 2 6 -0.000078867 -0.001140531 0.000115984 3 6 -0.000076003 0.000775535 0.000427256 4 1 0.000025251 0.000028899 0.000019876 5 1 0.000511335 -0.000343014 -0.000377263 6 1 -0.000094569 0.000213485 -0.000072094 7 1 0.000011355 0.000015859 -0.000012920 8 8 -0.000246389 -0.000049546 0.000065893 9 8 -0.000244555 0.000442558 -0.000196266 10 6 -0.000030993 -0.000071374 -0.000021026 11 6 -0.000031334 0.000161518 -0.000211866 12 6 0.000196334 0.000000283 0.000215041 13 6 0.000035398 -0.000579004 0.000409296 14 6 -0.000415613 0.000449052 -0.000399179 15 6 0.000408934 -0.000094498 0.000522722 16 1 -0.000044716 -0.000029098 -0.000017737 17 1 -0.000060021 0.000011677 0.000014817 18 1 -0.000134553 0.000014879 -0.000168469 19 1 0.000127569 -0.000163489 0.000005950 20 1 0.000378131 0.000256816 -0.000259777 21 1 -0.000083961 0.000009823 0.000014644 22 1 -0.000065323 0.000003550 -0.000091592 23 1 -0.000013283 0.000045679 -0.000015622 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140531 RMS 0.000272135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000910803 RMS 0.000129747 Search for a saddle point. Step number 116 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 115 116 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00009 0.00002 0.00021 0.00063 0.00197 Eigenvalues --- 0.00514 0.00585 0.00746 0.00884 0.01037 Eigenvalues --- 0.01445 0.01491 0.01558 0.01651 0.01868 Eigenvalues --- 0.02139 0.02264 0.02394 0.02648 0.02900 Eigenvalues --- 0.03074 0.03416 0.03857 0.04009 0.04585 Eigenvalues --- 0.04845 0.05567 0.05664 0.05678 0.05827 Eigenvalues --- 0.06518 0.07257 0.08495 0.08723 0.08891 Eigenvalues --- 0.09978 0.10207 0.11261 0.12801 0.18182 Eigenvalues --- 0.20502 0.21573 0.22394 0.22976 0.23650 Eigenvalues --- 0.23920 0.25076 0.25299 0.26226 0.26489 Eigenvalues --- 0.26614 0.27607 0.28402 0.29250 0.30275 Eigenvalues --- 0.31843 0.32272 0.32703 0.39282 0.42122 Eigenvalues --- 0.58064 0.58957 0.67771 Eigenvectors required to have negative eigenvalues: R12 R14 R11 R8 R13 1 0.54268 0.47685 0.25714 0.22395 0.18472 D27 D25 D41 D22 D21 1 -0.17797 -0.17707 0.15701 0.15127 0.11018 RFO step: Lambda0=1.387982159D-04 Lambda=-3.82430555D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.03412737 RMS(Int)= 0.00290830 Iteration 2 RMS(Cart)= 0.00253585 RMS(Int)= 0.00044403 Iteration 3 RMS(Cart)= 0.00000583 RMS(Int)= 0.00044401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07367 0.00002 0.00000 -0.00001 -0.00001 2.07366 R2 2.07363 0.00002 0.00000 0.00004 0.00004 2.07367 R3 2.75494 0.00006 0.00000 -0.00017 -0.00005 2.75490 R4 2.75553 -0.00011 0.00000 -0.00069 -0.00052 2.75501 R5 2.54306 -0.00091 0.00000 0.00031 0.00048 2.54354 R6 2.02342 -0.00051 0.00000 -0.00206 -0.00131 2.02211 R7 2.65322 -0.00020 0.00000 0.00032 0.00029 2.65351 R8 7.35885 -0.00016 0.00000 0.05703 0.05668 7.41552 R9 2.02041 -0.00011 0.00000 -0.00014 -0.00008 2.02033 R10 2.65373 -0.00018 0.00000 0.00008 -0.00001 2.65373 R11 5.86758 0.00013 0.00000 0.11685 0.11805 5.98563 R12 6.84216 -0.00002 0.00000 0.23684 0.23642 7.07858 R13 5.76028 -0.00009 0.00000 0.02343 0.02254 5.78282 R14 7.33163 -0.00013 0.00000 0.02990 0.03025 7.36188 R15 2.76842 -0.00016 0.00000 0.00052 0.00032 2.76874 R16 2.53699 -0.00013 0.00000 0.00008 -0.00015 2.53683 R17 2.05549 -0.00004 0.00000 -0.00005 -0.00005 2.05544 R18 2.53701 -0.00014 0.00000 0.00044 0.00055 2.53756 R19 2.05575 -0.00003 0.00000 0.00008 0.00008 2.05584 R20 2.83774 -0.00013 0.00000 -0.00016 -0.00007 2.83766 R21 2.05465 0.00000 0.00000 -0.00009 -0.00009 2.05456 R22 2.90930 0.00055 0.00000 -0.00024 -0.00056 2.90874 R23 2.09239 0.00005 0.00000 0.00229 0.00280 2.09519 R24 2.10258 0.00000 0.00000 0.00006 0.00006 2.10264 R25 2.83620 0.00042 0.00000 0.00008 0.00019 2.83640 R26 2.09978 0.00043 0.00000 -0.00055 -0.00121 2.09858 R27 2.09379 0.00008 0.00000 -0.00004 -0.00004 2.09375 R28 2.05474 0.00002 0.00000 -0.00003 -0.00003 2.05471 A1 2.03244 -0.00001 0.00000 -0.00002 -0.00002 2.03242 A2 1.89245 0.00007 0.00000 -0.00001 -0.00007 1.89238 A3 1.89187 -0.00001 0.00000 0.00031 0.00025 1.89212 A4 1.89207 0.00001 0.00000 0.00011 0.00011 1.89218 A5 1.89263 0.00002 0.00000 -0.00007 -0.00007 1.89256 A6 1.85459 -0.00008 0.00000 -0.00035 -0.00022 1.85437 A7 2.37880 -0.00004 0.00000 0.00067 0.00056 2.37936 A8 1.92925 0.00036 0.00000 0.00012 0.00004 1.92929 A9 1.73655 -0.00001 0.00000 -0.03959 -0.04011 1.69644 A10 1.97508 -0.00032 0.00000 -0.00077 -0.00058 1.97449 A11 2.61594 -0.00035 0.00000 0.04046 0.04089 2.65683 A12 2.38055 0.00013 0.00000 0.00251 0.00147 2.38202 A13 1.93064 -0.00001 0.00000 -0.00081 -0.00060 1.93004 A14 1.97198 -0.00013 0.00000 -0.00171 -0.00089 1.97109 A15 1.81269 0.00006 0.00000 -0.02991 -0.03094 1.78174 A16 0.62613 0.00011 0.00000 -0.02272 -0.02243 0.60370 A17 2.24522 0.00004 0.00000 0.01412 0.01428 2.25950 A18 2.43406 0.00009 0.00000 0.06126 0.06085 2.49492 A19 0.58686 0.00000 0.00000 -0.00262 -0.00248 0.58437 A20 1.85471 -0.00006 0.00000 0.00077 0.00057 1.85528 A21 1.85557 -0.00021 0.00000 0.00028 0.00021 1.85577 A22 2.10473 0.00003 0.00000 -0.00045 -0.00076 2.10397 A23 2.04112 -0.00002 0.00000 0.00017 0.00032 2.04144 A24 2.13729 -0.00001 0.00000 0.00028 0.00043 2.13772 A25 2.10493 0.00013 0.00000 0.00020 0.00041 2.10534 A26 2.04148 -0.00007 0.00000 0.00002 -0.00008 2.04139 A27 2.13678 -0.00006 0.00000 -0.00022 -0.00033 2.13645 A28 1.32267 -0.00008 0.00000 -0.01945 -0.02016 1.30251 A29 1.92189 -0.00001 0.00000 -0.01097 -0.01110 1.91079 A30 1.52042 0.00012 0.00000 0.03018 0.03066 1.55108 A31 2.12777 0.00003 0.00000 -0.00081 -0.00073 2.12705 A32 2.13399 0.00010 0.00000 0.00182 0.00178 2.13577 A33 2.02079 -0.00013 0.00000 -0.00099 -0.00101 2.01977 A34 1.97864 0.00000 0.00000 0.00049 0.00025 1.97890 A35 1.92963 -0.00001 0.00000 0.00000 0.00040 1.93003 A36 1.88214 0.00001 0.00000 -0.00027 -0.00042 1.88172 A37 1.91000 -0.00002 0.00000 0.00044 -0.00005 1.90995 A38 1.91278 0.00002 0.00000 -0.00094 -0.00065 1.91213 A39 1.84570 0.00000 0.00000 0.00024 0.00046 1.84616 A40 1.98101 -0.00023 0.00000 -0.00080 -0.00057 1.98044 A41 1.91196 0.00010 0.00000 0.00094 0.00063 1.91260 A42 1.90868 0.00008 0.00000 -0.00005 0.00005 1.90873 A43 1.88916 -0.00001 0.00000 -0.00016 -0.00021 1.88896 A44 1.92250 0.00011 0.00000 0.00047 0.00051 1.92301 A45 1.84554 -0.00004 0.00000 -0.00036 -0.00040 1.84513 A46 1.05162 0.00003 0.00000 -0.02323 -0.02275 1.02887 A47 1.77130 -0.00004 0.00000 0.03236 0.03192 1.80323 A48 1.88331 0.00003 0.00000 -0.00970 -0.00969 1.87362 A49 1.06952 0.00005 0.00000 -0.02448 -0.02409 1.04544 A50 1.94667 -0.00012 0.00000 0.04096 0.04051 1.98718 A51 1.69497 0.00007 0.00000 -0.01413 -0.01391 1.68106 A52 2.12765 0.00003 0.00000 0.00030 0.00051 2.12816 A53 2.13594 0.00002 0.00000 0.00050 0.00026 2.13620 A54 2.01926 -0.00005 0.00000 -0.00079 -0.00075 2.01851 A55 1.38547 -0.00004 0.00000 -0.01464 -0.01535 1.37012 A56 1.69172 0.00001 0.00000 -0.01662 -0.01652 1.67520 D1 2.02962 -0.00001 0.00000 0.00057 0.00060 2.03022 D2 -2.03210 0.00003 0.00000 0.00061 0.00060 -2.03150 D3 -0.00089 0.00001 0.00000 0.00040 0.00045 -0.00044 D4 -2.03404 0.00000 0.00000 -0.00005 -0.00009 -2.03413 D5 2.02770 0.00001 0.00000 -0.00019 -0.00019 2.02751 D6 -0.00314 0.00002 0.00000 -0.00010 -0.00017 -0.00331 D7 -0.00130 -0.00008 0.00000 -0.00451 -0.00570 -0.00700 D8 -3.13594 -0.00006 0.00000 -0.00094 -0.00179 -3.13773 D9 3.12748 0.00004 0.00000 -0.00303 -0.00339 3.12409 D10 -0.00716 0.00007 0.00000 0.00054 0.00051 -0.00665 D11 -0.05380 0.00000 0.00000 0.01209 0.01122 -0.04258 D12 3.09475 0.00002 0.00000 0.01566 0.01512 3.10987 D13 -0.55334 -0.00005 0.00000 0.06086 0.05928 -0.49406 D14 2.60130 -0.00018 0.00000 0.05935 0.05693 2.65823 D15 0.00632 -0.00006 0.00000 -0.00026 -0.00020 0.00612 D16 3.13828 0.00004 0.00000 0.00087 0.00154 3.13982 D17 -3.05721 -0.00002 0.00000 -0.02407 -0.02486 -3.08207 D18 1.48321 -0.00007 0.00000 0.03625 0.03562 1.51883 D19 -0.61701 -0.00012 0.00000 0.05119 0.05070 -0.56631 D20 -2.74716 -0.00005 0.00000 0.03992 0.03958 -2.70758 D21 -1.73250 -0.00010 0.00000 0.05935 0.05933 -1.67317 D22 2.45047 -0.00015 0.00000 0.07428 0.07441 2.52488 D23 0.32032 -0.00008 0.00000 0.06302 0.06329 0.38361 D24 -0.38005 -0.00001 0.00000 -0.07289 -0.07232 -0.45237 D25 0.40770 0.00002 0.00000 -0.06706 -0.06830 0.33940 D26 2.75447 -0.00004 0.00000 -0.07652 -0.07628 2.67818 D27 -2.74097 -0.00001 0.00000 -0.07068 -0.07226 -2.81323 D28 0.00488 -0.00005 0.00000 -0.00058 -0.00060 0.00428 D29 -3.13150 -0.00003 0.00000 0.00208 0.00231 -3.12919 D30 2.26879 0.00010 0.00000 -0.01868 -0.01884 2.24995 D31 0.25167 0.00000 0.00000 0.00242 0.00267 0.25434 D32 -1.86480 0.00007 0.00000 -0.00488 -0.00460 -1.86941 D33 2.20422 -0.00008 0.00000 -0.00627 -0.00530 2.19893 D34 -0.32065 0.00000 0.00000 0.00282 0.00259 -0.31805 D35 -0.35846 0.00005 0.00000 0.08922 0.08872 -0.26974 D36 1.72209 0.00007 0.00000 0.08389 0.08373 1.80582 D37 -2.52875 -0.00003 0.00000 0.09303 0.09288 -2.43587 D38 -2.51751 -0.00006 0.00000 -0.00356 -0.00362 -2.52113 D39 -0.43696 -0.00004 0.00000 -0.00889 -0.00861 -0.44557 D40 1.59538 -0.00014 0.00000 0.00026 0.00054 1.59593 D41 -0.96719 0.00007 0.00000 0.08246 0.08339 -0.88379 D42 0.58034 0.00002 0.00000 0.01615 0.01592 0.59626 D43 -0.18565 -0.00003 0.00000 -0.00102 -0.00082 -0.18646 D44 2.95691 -0.00001 0.00000 -0.00114 -0.00127 2.95564 D45 2.94549 -0.00003 0.00000 -0.00171 -0.00145 2.94404 D46 -0.19513 -0.00001 0.00000 -0.00183 -0.00190 -0.19704 D47 -1.50815 0.00001 0.00000 -0.02715 -0.02695 -1.53510 D48 -1.74634 0.00009 0.00000 -0.03809 -0.03794 -1.78428 D49 -0.02302 -0.00004 0.00000 0.00019 0.00026 -0.02277 D50 -3.13589 -0.00003 0.00000 -0.00027 -0.00025 -3.13614 D51 1.64449 0.00001 0.00000 -0.02642 -0.02629 1.61821 D52 1.40630 0.00009 0.00000 -0.03736 -0.03727 1.36903 D53 3.12962 -0.00004 0.00000 0.00092 0.00092 3.13054 D54 0.01675 -0.00003 0.00000 0.00046 0.00042 0.01717 D55 1.80469 -0.00005 0.00000 -0.02392 -0.02459 1.78010 D56 -0.02933 0.00001 0.00000 0.00019 0.00005 -0.02927 D57 -3.13095 0.00000 0.00000 -0.00066 -0.00114 -3.13210 D58 -1.33793 -0.00007 0.00000 -0.02380 -0.02411 -1.36203 D59 3.11124 -0.00001 0.00000 0.00031 0.00054 3.11178 D60 0.00962 -0.00002 0.00000 -0.00054 -0.00066 0.00896 D61 -1.08268 0.00011 0.00000 0.03205 0.03265 -1.05003 D62 1.06951 0.00007 0.00000 0.03298 0.03307 1.10258 D63 3.07956 0.00008 0.00000 0.03312 0.03360 3.11316 D64 0.40801 0.00002 0.00000 0.00154 0.00135 0.40937 D65 2.56020 -0.00002 0.00000 0.00247 0.00178 2.56198 D66 -1.71294 -0.00001 0.00000 0.00260 0.00231 -1.71063 D67 -2.77111 0.00004 0.00000 0.00239 0.00254 -2.76857 D68 -0.61892 0.00000 0.00000 0.00332 0.00296 -0.61596 D69 1.39112 0.00000 0.00000 0.00346 0.00349 1.39462 D70 -0.56576 0.00003 0.00000 -0.00213 -0.00172 -0.56748 D71 1.54793 -0.00007 0.00000 -0.00219 -0.00191 1.54602 D72 -2.72009 -0.00001 0.00000 -0.00213 -0.00201 -2.72210 D73 -2.72869 0.00007 0.00000 -0.00281 -0.00238 -2.73108 D74 -0.61500 -0.00003 0.00000 -0.00287 -0.00258 -0.61758 D75 1.40017 0.00003 0.00000 -0.00281 -0.00268 1.39749 D76 1.53793 0.00006 0.00000 -0.00281 -0.00254 1.53539 D77 -2.63156 -0.00004 0.00000 -0.00288 -0.00274 -2.63430 D78 -0.61640 0.00002 0.00000 -0.00282 -0.00284 -0.61923 D79 -0.71849 -0.00005 0.00000 -0.02171 -0.02163 -0.74012 D80 1.47294 -0.00008 0.00000 -0.02077 -0.02106 1.45189 D81 -2.75127 -0.00006 0.00000 -0.02152 -0.02160 -2.77287 D82 1.48422 -0.00001 0.00000 -0.00698 -0.00719 1.47703 D83 1.60205 -0.00001 0.00000 -0.00686 -0.00733 1.59472 D84 0.40259 -0.00001 0.00000 0.00119 0.00092 0.40351 D85 -2.76592 -0.00002 0.00000 0.00164 0.00141 -2.76451 D86 -0.64222 0.00003 0.00000 -0.00754 -0.00748 -0.64969 D87 -0.52438 0.00002 0.00000 -0.00742 -0.00762 -0.53200 D88 -1.72385 0.00002 0.00000 0.00063 0.00064 -1.72321 D89 1.39082 0.00001 0.00000 0.00108 0.00112 1.39195 D90 -2.65222 0.00001 0.00000 -0.00727 -0.00715 -2.65937 D91 -2.53439 0.00001 0.00000 -0.00715 -0.00729 -2.54168 D92 2.54934 0.00000 0.00000 0.00090 0.00096 2.55030 D93 -0.61918 0.00000 0.00000 0.00136 0.00145 -0.61773 D94 -1.75427 0.00025 0.00000 -0.00832 -0.00817 -1.76244 D95 0.41406 0.00002 0.00000 -0.00882 -0.00861 0.40545 D96 2.47387 0.00012 0.00000 -0.00854 -0.00833 2.46554 Item Value Threshold Converged? Maximum Force 0.000911 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.173926 0.001800 NO RMS Displacement 0.035609 0.001200 NO Predicted change in Energy= 4.132383D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.890130 -0.094433 -0.426624 2 6 0 1.779866 0.652987 0.059529 3 6 0 1.645322 -0.522011 -0.583081 4 1 0 4.493948 -0.589230 0.344560 5 1 0 1.122540 1.380063 0.488836 6 1 0 0.836041 -1.150025 -0.889124 7 1 0 4.435618 0.316490 -1.285541 8 8 0 2.903289 -1.046940 -0.920726 9 8 0 3.136955 0.984900 0.200437 10 6 0 -1.380882 0.682186 1.391997 11 6 0 -1.256862 -0.767942 1.223411 12 6 0 -1.975686 -1.412072 0.289843 13 6 0 -2.956942 -0.693473 -0.590859 14 6 0 -2.659129 0.809503 -0.737901 15 6 0 -2.044668 1.419901 0.487954 16 1 0 -0.923592 1.116616 2.278129 17 1 0 -0.563672 -1.283883 1.884340 18 1 0 -1.912364 -2.487890 0.146100 19 1 0 -2.995191 -1.161897 -1.595043 20 1 0 -1.965988 0.969945 -1.590584 21 1 0 -2.150786 2.498039 0.580634 22 1 0 -3.592010 1.344447 -1.004657 23 1 0 -3.970919 -0.831252 -0.153942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290894 0.000000 3 C 2.290516 1.345983 0.000000 4 H 1.097336 2.998431 2.996616 0.000000 5 H 3.266766 1.070056 2.245037 3.907086 0.000000 6 H 3.264298 2.245350 1.069112 3.900865 2.895202 7 H 1.097339 2.995908 2.997046 1.865733 3.905904 8 O 1.457828 2.261135 1.404292 2.083421 3.323894 9 O 1.457888 1.404177 2.260453 2.083287 2.072968 10 C 5.629749 3.430255 3.809059 6.101413 2.751336 11 C 5.446811 3.548996 3.427326 5.820320 3.288628 12 C 6.054526 4.292049 3.829608 6.521980 4.175478 13 C 6.875188 4.967223 4.605464 7.510102 4.701857 14 C 6.618669 4.512767 4.508348 7.368493 4.016396 15 C 6.192858 3.924126 4.305133 6.841832 3.167459 16 H 5.652809 3.527864 4.179825 5.999861 2.730866 17 H 5.156714 3.545923 3.398274 5.332259 3.447804 18 H 6.302823 4.848212 4.129590 6.684693 4.928404 19 H 7.064866 5.369598 4.792482 7.757397 5.268759 20 H 6.064801 4.105454 4.035165 6.921458 3.745822 21 H 6.650424 4.373305 4.988524 7.330720 3.460196 22 H 7.641133 5.519752 5.575934 8.422720 4.945580 23 H 7.900211 5.943068 5.641095 8.482986 5.589847 6 7 8 9 10 6 H 0.000000 7 H 3.907016 0.000000 8 O 2.070058 2.083283 0.000000 9 O 3.322537 2.083609 2.332376 0.000000 10 C 3.670865 6.413627 5.166496 4.682126 0.000000 11 C 2.998171 6.314678 4.688498 4.839892 1.465153 12 C 3.060137 6.824557 5.040158 5.647350 2.440174 13 C 3.831987 7.493501 5.880141 6.370139 2.882380 14 C 4.009841 7.132910 5.866881 5.874167 2.487285 15 C 4.098701 6.808591 5.705433 5.207794 1.342434 16 H 4.273810 6.485451 5.436788 4.563135 1.087692 17 H 3.109536 6.132067 4.465910 4.655915 2.185328 18 H 3.227274 7.085973 5.138576 6.128527 3.447334 19 H 3.895742 7.582767 5.938012 6.740601 3.863812 20 H 3.582971 6.442097 5.312851 5.408143 3.053022 21 H 4.938592 7.184879 6.353317 5.513107 2.132695 22 H 5.083637 8.098049 6.922043 6.845473 3.327405 23 H 4.873291 8.559655 6.920203 7.344785 3.374716 11 12 13 14 15 11 C 0.000000 12 C 1.342818 0.000000 13 C 2.487447 1.501627 0.000000 14 C 2.881220 2.541406 1.539236 0.000000 15 C 2.438892 2.839732 2.542131 1.500956 0.000000 16 H 2.185191 3.384441 3.954999 3.493256 2.133897 17 H 1.087903 2.133690 3.493270 3.955926 3.384331 18 H 2.132722 1.087224 2.203222 3.494555 3.924946 19 H 3.334767 2.157493 1.108725 2.175787 3.450805 20 H 3.382555 3.034815 2.179082 1.110520 2.128138 21 H 3.446578 3.924817 3.494000 2.201841 1.087305 22 H 3.857381 3.447699 2.174317 1.107967 2.151243 23 H 3.044210 2.124912 1.112667 2.180338 3.031528 16 17 18 19 20 16 H 0.000000 17 H 2.459066 0.000000 18 H 4.302985 2.508003 0.000000 19 H 4.948192 4.246560 2.441793 0.000000 20 H 4.009369 4.372794 3.869828 2.367283 0.000000 21 H 2.509148 4.303663 5.010505 4.340706 2.661468 22 H 4.236631 4.942191 4.339615 2.643200 1.768477 23 H 4.358366 3.996098 2.659347 1.771480 3.054177 21 22 23 21 H 0.000000 22 H 2.433321 0.000000 23 H 3.864798 2.366633 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.773745 -0.111175 -0.106325 2 6 0 1.626351 0.686277 -0.075234 3 6 0 1.551109 -0.646664 -0.246337 4 1 0 4.320857 -0.265966 0.832213 5 1 0 0.932104 1.496121 0.009581 6 1 0 0.772847 -1.371831 -0.353299 7 1 0 4.379938 -0.025287 -1.016987 8 8 0 2.835527 -1.213389 -0.279915 9 8 0 2.965884 1.095261 0.025247 10 6 0 -1.627224 1.089484 0.933885 11 6 0 -1.478665 -0.315689 1.321303 12 6 0 -2.118585 -1.283161 0.644798 13 6 0 -3.035489 -0.974176 -0.503550 14 6 0 -2.739751 0.379289 -1.174312 15 6 0 -2.225971 1.419061 -0.221541 16 1 0 -1.242696 1.835247 1.626018 17 1 0 -0.833834 -0.527433 2.171534 18 1 0 -2.035544 -2.333519 0.912954 19 1 0 -2.992905 -1.779857 -1.264033 20 1 0 -1.984746 0.239985 -1.976694 21 1 0 -2.347793 2.451276 -0.540797 22 1 0 -3.653882 0.744918 -1.682517 23 1 0 -4.078750 -0.978102 -0.116745 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2189683 0.4837430 0.4522549 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.6510390444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.004833 -0.002032 0.002229 Ang= 0.65 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590748553905E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9984 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 -0.000088962 -0.000008871 -0.000014578 2 6 -0.000052700 -0.001472035 -0.000226006 3 6 0.000251746 0.000971850 0.000742948 4 1 0.000030475 0.000026904 0.000028873 5 1 0.000345996 -0.000231211 -0.000263045 6 1 -0.000209442 0.000274625 -0.000089289 7 1 0.000018872 -0.000001268 -0.000023766 8 8 -0.000242787 -0.000129695 -0.000011667 9 8 -0.000322489 0.000542981 -0.000124799 10 6 -0.000078138 -0.000306902 -0.000102529 11 6 -0.000134001 -0.000080573 -0.000388760 12 6 0.000382245 0.000326345 0.000277679 13 6 -0.000131917 -0.000894217 -0.000145182 14 6 -0.000456112 0.000467309 -0.000201030 15 6 0.000294631 0.000097385 0.000487418 16 1 -0.000049805 -0.000052471 -0.000047331 17 1 -0.000081771 0.000017907 0.000010189 18 1 -0.000043921 0.000023427 -0.000009173 19 1 0.000163902 0.000120969 0.000695865 20 1 0.000564210 0.000268084 -0.000514557 21 1 -0.000044086 0.000028621 0.000047874 22 1 -0.000086673 0.000026957 -0.000042079 23 1 -0.000029272 -0.000016123 -0.000087054 ------------------------------------------------------------------- Cartesian Forces: Max 0.001472035 RMS 0.000343229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001191339 RMS 0.000161859 Search for a saddle point. Step number 117 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 98 116 117 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00004 0.00002 0.00017 0.00064 0.00198 Eigenvalues --- 0.00516 0.00586 0.00748 0.00885 0.01044 Eigenvalues --- 0.01441 0.01488 0.01554 0.01650 0.01875 Eigenvalues --- 0.02137 0.02265 0.02400 0.02645 0.02900 Eigenvalues --- 0.03081 0.03416 0.03843 0.03992 0.04553 Eigenvalues --- 0.04886 0.05572 0.05666 0.05680 0.05816 Eigenvalues --- 0.06468 0.07255 0.08491 0.08708 0.08891 Eigenvalues --- 0.09969 0.10208 0.11260 0.12951 0.18360 Eigenvalues --- 0.20438 0.21579 0.22380 0.22965 0.23626 Eigenvalues --- 0.23922 0.25074 0.25296 0.26222 0.26487 Eigenvalues --- 0.26605 0.27602 0.28413 0.29214 0.30276 Eigenvalues --- 0.31784 0.32275 0.32719 0.39289 0.42117 Eigenvalues --- 0.57981 0.58932 0.67696 Eigenvectors required to have negative eigenvalues: R14 R12 R13 R8 R11 1 0.68030 0.32947 0.26032 0.25721 0.17592 A29 D25 D55 D58 D27 1 0.14914 -0.13343 0.12801 0.12544 -0.12116 RFO step: Lambda0=1.402432961D-04 Lambda=-6.73723467D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.347 Iteration 1 RMS(Cart)= 0.03636971 RMS(Int)= 0.00253069 Iteration 2 RMS(Cart)= 0.00250788 RMS(Int)= 0.00032237 Iteration 3 RMS(Cart)= 0.00000428 RMS(Int)= 0.00032235 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07366 0.00002 0.00000 0.00001 0.00001 2.07367 R2 2.07367 0.00003 0.00000 0.00003 0.00003 2.07370 R3 2.75490 0.00003 0.00000 -0.00066 -0.00060 2.75429 R4 2.75501 -0.00001 0.00000 -0.00004 -0.00002 2.75499 R5 2.54354 -0.00119 0.00000 -0.00089 -0.00063 2.54291 R6 2.02211 -0.00036 0.00000 -0.00147 -0.00071 2.02140 R7 2.65351 -0.00025 0.00000 0.00022 0.00018 2.65369 R8 7.41552 -0.00005 0.00000 0.07858 0.07761 7.49313 R9 2.02033 -0.00007 0.00000 -0.00099 -0.00047 2.01986 R10 2.65373 -0.00017 0.00000 0.00002 0.00003 2.65375 R11 5.98563 0.00009 0.00000 0.01844 0.01900 6.00463 R12 7.07858 -0.00007 0.00000 0.00900 0.00891 7.08749 R13 5.78282 -0.00013 0.00000 0.08302 0.08356 5.86638 R14 7.36188 -0.00013 0.00000 0.23971 0.23976 7.60164 R15 2.76874 -0.00023 0.00000 -0.00005 -0.00002 2.76872 R16 2.53683 -0.00008 0.00000 0.00013 0.00017 2.53700 R17 2.05544 -0.00008 0.00000 0.00003 0.00003 2.05547 R18 2.53756 -0.00053 0.00000 -0.00035 -0.00039 2.53717 R19 2.05584 -0.00005 0.00000 -0.00006 -0.00006 2.05578 R20 2.83766 -0.00010 0.00000 -0.00059 -0.00051 2.83716 R21 2.05456 -0.00002 0.00000 0.00001 0.00001 2.05457 R22 2.90874 0.00062 0.00000 0.00152 0.00107 2.90981 R23 2.09519 -0.00062 0.00000 -0.00056 -0.00107 2.09411 R24 2.10264 -0.00001 0.00000 -0.00004 -0.00004 2.10259 R25 2.83640 0.00037 0.00000 0.00082 0.00075 2.83715 R26 2.09858 0.00071 0.00000 0.00179 0.00170 2.10028 R27 2.09375 0.00010 0.00000 -0.00004 -0.00004 2.09372 R28 2.05471 0.00004 0.00000 0.00002 0.00002 2.05473 A1 2.03242 -0.00001 0.00000 0.00001 0.00001 2.03243 A2 1.89238 0.00006 0.00000 0.00041 0.00033 1.89270 A3 1.89212 -0.00002 0.00000 0.00018 0.00018 1.89230 A4 1.89218 0.00001 0.00000 -0.00009 -0.00003 1.89215 A5 1.89256 0.00004 0.00000 -0.00012 -0.00015 1.89241 A6 1.85437 -0.00008 0.00000 -0.00044 -0.00038 1.85398 A7 2.37936 -0.00001 0.00000 0.00146 0.00146 2.38082 A8 1.92929 0.00034 0.00000 -0.00158 -0.00147 1.92782 A9 1.69644 0.00004 0.00000 0.03867 0.03820 1.73464 A10 1.97449 -0.00033 0.00000 0.00013 0.00001 1.97450 A11 2.65683 -0.00038 0.00000 -0.03673 -0.03642 2.62042 A12 2.38202 0.00002 0.00000 -0.00007 0.00016 2.38218 A13 1.93004 0.00015 0.00000 0.00140 0.00124 1.93128 A14 1.97109 -0.00017 0.00000 -0.00127 -0.00136 1.96973 A15 1.78174 0.00004 0.00000 0.06259 0.06252 1.84426 A16 0.60370 0.00015 0.00000 -0.00051 -0.00052 0.60318 A17 2.25950 0.00013 0.00000 -0.01748 -0.01883 2.24066 A18 2.49492 0.00013 0.00000 -0.06066 -0.06021 2.43471 A19 0.58437 -0.00009 0.00000 -0.02509 -0.02509 0.55928 A20 1.85528 -0.00017 0.00000 -0.00042 -0.00036 1.85493 A21 1.85577 -0.00024 0.00000 0.00105 0.00098 1.85675 A22 2.10397 0.00010 0.00000 0.00059 0.00050 2.10446 A23 2.04144 -0.00007 0.00000 0.00003 0.00009 2.04153 A24 2.13772 -0.00003 0.00000 -0.00064 -0.00059 2.13713 A25 2.10534 0.00010 0.00000 -0.00049 -0.00052 2.10482 A26 2.04139 -0.00005 0.00000 -0.00002 -0.00001 2.04139 A27 2.13645 -0.00005 0.00000 0.00051 0.00053 2.13698 A28 1.30251 -0.00010 0.00000 -0.02356 -0.02377 1.27874 A29 1.91079 0.00003 0.00000 0.06381 0.06403 1.97482 A30 1.55108 0.00008 0.00000 -0.03491 -0.03448 1.51660 A31 2.12705 0.00014 0.00000 0.00052 0.00065 2.12769 A32 2.13577 -0.00003 0.00000 0.00204 0.00138 2.13715 A33 2.01977 -0.00011 0.00000 -0.00259 -0.00205 2.01772 A34 1.97890 -0.00006 0.00000 0.00018 0.00001 1.97891 A35 1.93003 0.00000 0.00000 -0.00116 -0.00107 1.92896 A36 1.88172 0.00003 0.00000 0.00076 0.00072 1.88244 A37 1.90995 0.00000 0.00000 0.00150 0.00132 1.91127 A38 1.91213 0.00007 0.00000 -0.00076 -0.00049 1.91164 A39 1.84616 -0.00003 0.00000 -0.00060 -0.00054 1.84562 A40 1.98044 -0.00027 0.00000 -0.00086 -0.00061 1.97982 A41 1.91260 0.00011 0.00000 0.00084 0.00044 1.91304 A42 1.90873 0.00010 0.00000 -0.00066 -0.00051 1.90822 A43 1.88896 0.00001 0.00000 0.00032 0.00035 1.88931 A44 1.92301 0.00010 0.00000 0.00038 0.00027 1.92327 A45 1.84513 -0.00004 0.00000 0.00007 0.00013 1.84526 A46 1.02887 0.00003 0.00000 -0.02207 -0.02206 1.00680 A47 1.80323 -0.00005 0.00000 0.00808 0.00781 1.81103 A48 1.87362 0.00001 0.00000 0.01188 0.01193 1.88555 A49 1.04544 0.00007 0.00000 -0.01240 -0.01266 1.03278 A50 1.98718 -0.00011 0.00000 -0.00647 -0.00676 1.98042 A51 1.68106 0.00005 0.00000 0.01610 0.01655 1.69760 A52 2.12816 -0.00004 0.00000 -0.00026 -0.00028 2.12787 A53 2.13620 0.00006 0.00000 -0.00187 -0.00163 2.13458 A54 2.01851 -0.00002 0.00000 0.00212 0.00189 2.02040 A55 1.37012 0.00003 0.00000 -0.00802 -0.00879 1.36133 A56 1.67520 -0.00005 0.00000 -0.00239 -0.00241 1.67279 D1 2.03022 -0.00002 0.00000 0.00050 0.00046 2.03067 D2 -2.03150 0.00001 0.00000 0.00072 0.00066 -2.03084 D3 -0.00044 0.00001 0.00000 0.00031 0.00028 -0.00015 D4 -2.03413 -0.00001 0.00000 0.00037 0.00028 -2.03385 D5 2.02751 -0.00001 0.00000 0.00032 0.00025 2.02776 D6 -0.00331 0.00000 0.00000 0.00071 0.00055 -0.00275 D7 -0.00700 -0.00009 0.00000 0.00842 0.00791 0.00091 D8 -3.13773 -0.00005 0.00000 0.00129 0.00121 -3.13653 D9 3.12409 -0.00002 0.00000 0.00895 0.00819 3.13228 D10 -0.00665 0.00003 0.00000 0.00182 0.00148 -0.00516 D11 -0.04258 -0.00004 0.00000 0.01517 0.01517 -0.02741 D12 3.10987 0.00001 0.00000 0.00805 0.00846 3.11833 D13 -0.49406 -0.00011 0.00000 -0.02190 -0.02219 -0.51625 D14 2.65823 -0.00019 0.00000 -0.02243 -0.02247 2.63576 D15 0.00612 -0.00002 0.00000 -0.00156 -0.00125 0.00487 D16 3.13982 0.00004 0.00000 -0.00115 -0.00103 3.13879 D17 -3.08207 -0.00001 0.00000 -0.01881 -0.01879 -3.10086 D18 1.51883 -0.00016 0.00000 -0.04409 -0.04478 1.47405 D19 -0.56631 -0.00014 0.00000 -0.04079 -0.04154 -0.60785 D20 -2.70758 -0.00010 0.00000 -0.05318 -0.05384 -2.76142 D21 -1.67317 -0.00016 0.00000 -0.02809 -0.02843 -1.70160 D22 2.52488 -0.00014 0.00000 -0.02479 -0.02520 2.49968 D23 0.38361 -0.00010 0.00000 -0.03718 -0.03749 0.34612 D24 -0.45237 0.00000 0.00000 0.04950 0.04935 -0.40302 D25 0.33940 -0.00002 0.00000 -0.00147 -0.00112 0.33828 D26 2.67818 -0.00004 0.00000 0.05676 0.05617 2.73436 D27 -2.81323 -0.00007 0.00000 0.00578 0.00570 -2.80753 D28 0.00428 -0.00003 0.00000 -0.00129 -0.00107 0.00321 D29 -3.12919 0.00001 0.00000 -0.00663 -0.00609 -3.13528 D30 2.24995 0.00004 0.00000 0.00770 0.00798 2.25793 D31 0.25434 0.00002 0.00000 0.00795 0.00800 0.26235 D32 -1.86941 0.00006 0.00000 -0.00138 -0.00118 -1.87059 D33 2.19893 -0.00006 0.00000 -0.03006 -0.02989 2.16904 D34 -0.31805 0.00003 0.00000 -0.01074 -0.01088 -0.32893 D35 -0.26974 0.00001 0.00000 -0.07157 -0.07048 -0.34022 D36 1.80582 0.00014 0.00000 -0.08453 -0.08401 1.72180 D37 -2.43587 0.00006 0.00000 -0.09073 -0.09071 -2.52658 D38 -2.52113 -0.00007 0.00000 0.01235 0.01226 -2.50887 D39 -0.44557 0.00006 0.00000 -0.00061 -0.00128 -0.44685 D40 1.59593 -0.00003 0.00000 -0.00682 -0.00797 1.58796 D41 -0.88379 0.00012 0.00000 -0.03512 -0.03554 -0.91933 D42 0.59626 0.00009 0.00000 -0.01331 -0.01349 0.58278 D43 -0.18646 -0.00005 0.00000 -0.00093 -0.00069 -0.18715 D44 2.95564 -0.00002 0.00000 0.00124 0.00125 2.95689 D45 2.94404 -0.00005 0.00000 -0.00168 -0.00128 2.94277 D46 -0.19704 -0.00001 0.00000 0.00049 0.00066 -0.19638 D47 -1.53510 -0.00001 0.00000 0.00301 0.00337 -1.53173 D48 -1.78428 0.00006 0.00000 0.01401 0.01460 -1.76968 D49 -0.02277 -0.00003 0.00000 -0.00055 -0.00052 -0.02328 D50 -3.13614 -0.00001 0.00000 -0.00015 0.00012 -3.13602 D51 1.61821 -0.00002 0.00000 0.00380 0.00398 1.62219 D52 1.36903 0.00006 0.00000 0.01480 0.01522 1.38424 D53 3.13054 -0.00004 0.00000 0.00024 0.00010 3.13064 D54 0.01717 -0.00002 0.00000 0.00064 0.00074 0.01790 D55 1.78010 -0.00004 0.00000 0.06348 0.06347 1.84357 D56 -0.02927 0.00000 0.00000 0.00145 0.00115 -0.02813 D57 -3.13210 0.00001 0.00000 0.00237 0.00211 -3.12999 D58 -1.36203 -0.00008 0.00000 0.06119 0.06142 -1.30061 D59 3.11178 -0.00004 0.00000 -0.00084 -0.00090 3.11088 D60 0.00896 -0.00003 0.00000 0.00008 0.00007 0.00902 D61 -1.05003 0.00012 0.00000 -0.00963 -0.00907 -1.05910 D62 1.10258 0.00007 0.00000 -0.00842 -0.00815 1.09443 D63 3.11316 0.00005 0.00000 -0.00932 -0.00896 3.10420 D64 0.40937 0.00005 0.00000 -0.00064 -0.00052 0.40884 D65 2.56198 0.00000 0.00000 0.00057 0.00040 2.56238 D66 -1.71063 -0.00002 0.00000 -0.00033 -0.00041 -1.71104 D67 -2.76857 0.00005 0.00000 -0.00141 -0.00136 -2.76993 D68 -0.61596 0.00000 0.00000 -0.00020 -0.00044 -0.61640 D69 1.39462 -0.00002 0.00000 -0.00110 -0.00125 1.39337 D70 -0.56748 0.00002 0.00000 -0.00043 -0.00035 -0.56782 D71 1.54602 -0.00006 0.00000 0.00001 0.00000 1.54602 D72 -2.72210 0.00001 0.00000 0.00019 0.00012 -2.72198 D73 -2.73108 0.00007 0.00000 -0.00018 0.00004 -2.73104 D74 -0.61758 -0.00002 0.00000 0.00026 0.00039 -0.61719 D75 1.39749 0.00005 0.00000 0.00044 0.00051 1.39799 D76 1.53539 0.00007 0.00000 0.00012 0.00023 1.53561 D77 -2.63430 -0.00002 0.00000 0.00056 0.00057 -2.63373 D78 -0.61923 0.00006 0.00000 0.00074 0.00069 -0.61854 D79 -0.74012 -0.00001 0.00000 0.03964 0.03951 -0.70061 D80 1.45189 -0.00009 0.00000 0.04012 0.03972 1.49160 D81 -2.77287 -0.00003 0.00000 0.03967 0.03951 -2.73336 D82 1.47703 0.00000 0.00000 -0.02035 -0.02061 1.45642 D83 1.59472 0.00000 0.00000 -0.01714 -0.01767 1.57705 D84 0.40351 -0.00001 0.00000 0.00099 0.00089 0.40440 D85 -2.76451 -0.00002 0.00000 0.00056 0.00024 -2.76427 D86 -0.64969 0.00003 0.00000 -0.02108 -0.02101 -0.67071 D87 -0.53200 0.00003 0.00000 -0.01788 -0.01808 -0.55008 D88 -1.72321 0.00002 0.00000 0.00026 0.00049 -1.72273 D89 1.39195 0.00000 0.00000 -0.00018 -0.00016 1.39179 D90 -2.65937 0.00001 0.00000 -0.02155 -0.02151 -2.68088 D91 -2.54168 0.00001 0.00000 -0.01834 -0.01857 -2.56025 D92 2.55030 0.00000 0.00000 -0.00021 -0.00001 2.55029 D93 -0.61773 -0.00001 0.00000 -0.00064 -0.00065 -0.61838 D94 -1.76244 0.00026 0.00000 0.01525 0.01547 -1.74697 D95 0.40545 0.00001 0.00000 0.01493 0.01522 0.42067 D96 2.46554 0.00011 0.00000 0.01557 0.01577 2.48131 Item Value Threshold Converged? Maximum Force 0.001191 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.161193 0.001800 NO RMS Displacement 0.038182 0.001200 NO Predicted change in Energy= 2.564933D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.924155 -0.081670 -0.405493 2 6 0 1.789276 0.626608 0.033803 3 6 0 1.693670 -0.575722 -0.562885 4 1 0 4.534288 -0.528156 0.389834 5 1 0 1.109348 1.351654 0.429049 6 1 0 0.905193 -1.235324 -0.855633 7 1 0 4.465958 0.309534 -1.275894 8 8 0 2.968258 -1.079693 -0.868681 9 8 0 3.135832 1.000615 0.171230 10 6 0 -1.377624 0.684223 1.375894 11 6 0 -1.248289 -0.763138 1.188645 12 6 0 -1.984979 -1.401293 0.265254 13 6 0 -2.990182 -0.679885 -0.585169 14 6 0 -2.704791 0.826934 -0.723160 15 6 0 -2.066555 1.427859 0.495696 16 1 0 -0.903408 1.112076 2.256332 17 1 0 -0.537751 -1.281759 1.828668 18 1 0 -1.920969 -2.475208 0.108162 19 1 0 -3.048289 -1.139229 -1.591964 20 1 0 -2.031700 1.001200 -1.590240 21 1 0 -2.176027 2.504167 0.604460 22 1 0 -3.647008 1.358260 -0.962880 23 1 0 -3.993388 -0.828025 -0.127340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291800 0.000000 3 C 2.289962 1.345651 0.000000 4 H 1.097341 2.999222 2.996506 0.000000 5 H 3.267111 1.069678 2.245026 3.907101 0.000000 6 H 3.263078 2.244881 1.068865 3.901487 2.895607 7 H 1.097356 2.996744 2.996272 1.865755 3.906364 8 O 1.457509 2.261845 1.404306 2.083387 3.324320 9 O 1.457876 1.404273 2.259114 2.083413 2.072761 10 C 5.645245 3.440027 3.844369 6.114972 2.743539 11 C 5.455259 3.534382 3.429009 5.842218 3.256959 12 C 6.091729 4.290798 3.860030 6.578657 4.144924 13 C 6.942492 4.993322 4.685062 7.588893 4.686355 14 C 6.698463 4.561772 4.619480 7.448442 4.018777 15 C 6.243350 3.965195 4.390241 6.885371 3.177515 16 H 5.640542 3.525034 4.188253 5.978522 2.729020 17 H 5.132280 3.504064 3.346230 5.325762 3.406865 18 H 6.337060 4.836601 4.138111 6.748384 4.891897 19 H 7.151302 5.400308 4.884948 7.861069 5.251184 20 H 6.168342 4.168656 4.173790 7.026508 3.750537 21 H 6.702148 4.424308 5.081630 7.366776 3.486079 22 H 7.727004 5.575112 5.694130 8.504235 4.955848 23 H 7.957506 5.964992 5.709289 8.548605 5.576601 6 7 8 9 10 6 H 0.000000 7 H 3.904133 0.000000 8 O 2.068968 2.082998 0.000000 9 O 3.321088 2.083506 2.331776 0.000000 10 C 3.725001 6.428050 5.199636 4.682159 0.000000 11 C 3.006579 6.314840 4.702347 4.833888 1.465143 12 C 3.104356 6.849573 5.091541 5.656917 2.439627 13 C 3.944060 7.553150 5.978565 6.397208 2.882170 14 C 4.159621 7.210608 5.986643 5.911259 2.487522 15 C 4.213065 6.860241 5.787805 5.229976 1.342524 16 H 4.297168 6.476943 5.436852 4.547036 1.087708 17 H 3.047904 6.099806 4.428163 4.631582 2.185286 18 H 3.233172 7.103748 5.177473 6.136494 3.447372 19 H 4.022616 7.659160 6.060159 6.777252 3.863196 20 H 3.763911 6.541925 5.463547 5.459502 3.053890 21 H 5.060591 7.243488 6.440332 5.537527 2.131843 22 H 5.240297 8.186454 7.050832 6.886294 3.327806 23 H 4.969145 8.612419 7.005530 7.366061 3.374734 11 12 13 14 15 11 C 0.000000 12 C 1.342611 0.000000 13 C 2.487477 1.501360 0.000000 14 C 2.881793 2.541670 1.539803 0.000000 15 C 2.439305 2.839693 2.542428 1.501355 0.000000 16 H 2.185252 3.383964 3.954728 3.493374 2.133651 17 H 1.087870 2.133781 3.493319 3.956574 3.384684 18 H 2.133336 1.087230 2.201615 3.494226 3.924960 19 H 3.333652 2.156053 1.108156 2.176834 3.451386 20 H 3.383612 3.035953 2.180574 1.111418 2.129409 21 H 3.446340 3.924816 3.495176 2.203469 1.087315 22 H 3.857881 3.447576 2.174424 1.107946 2.151771 23 H 3.044930 2.125200 1.112644 2.180453 3.031481 16 17 18 19 20 16 H 0.000000 17 H 2.459074 0.000000 18 H 4.303332 2.509532 0.000000 19 H 4.947552 4.245449 2.438466 0.000000 20 H 4.010169 4.374097 3.870690 2.369576 0.000000 21 H 2.507222 4.303008 5.010543 4.342747 2.663916 22 H 4.236894 4.942663 4.338412 2.644175 1.769264 23 H 4.358194 3.996657 2.657742 1.770646 3.055219 21 22 23 21 H 0.000000 22 H 2.435866 0.000000 23 H 3.865467 2.365999 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.800621 -0.069347 -0.114991 2 6 0 1.629571 0.663890 -0.079526 3 6 0 1.594736 -0.672236 -0.235506 4 1 0 4.357789 -0.196179 0.821830 5 1 0 0.912446 1.453478 0.001050 6 1 0 0.839104 -1.421599 -0.335239 7 1 0 4.398474 0.024030 -1.030438 8 8 0 2.895239 -1.200997 -0.269862 9 8 0 2.957115 1.113434 0.007194 10 6 0 -1.626838 1.052125 0.959151 11 6 0 -1.463537 -0.366964 1.284979 12 6 0 -2.122086 -1.307959 0.589674 13 6 0 -3.073185 -0.956446 -0.517543 14 6 0 -2.800155 0.424114 -1.142443 15 6 0 -2.260689 1.426509 -0.163541 16 1 0 -1.223916 1.770855 1.669215 17 1 0 -0.793940 -0.610416 2.107069 18 1 0 -2.031469 -2.368270 0.812378 19 1 0 -3.051520 -1.731731 -1.309044 20 1 0 -2.068506 0.319700 -1.972525 21 1 0 -2.393173 2.470953 -0.435271 22 1 0 -3.730016 0.806359 -1.608052 23 1 0 -4.104733 -0.978795 -0.101147 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2421782 0.4763600 0.4443246 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.0254304195 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.012684 -0.001660 -0.002002 Ang= -1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590442311102E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 0.9984 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 -0.000072519 0.000089805 0.000003008 2 6 0.000535472 -0.001438346 -0.000229488 3 6 -0.000121023 0.000581807 0.000266675 4 1 0.000017921 0.000030367 0.000033207 5 1 0.000173285 -0.000089065 -0.000184645 6 1 -0.000306927 0.000152737 0.000007332 7 1 0.000046323 0.000022688 -0.000013839 8 8 -0.000324245 -0.000140047 0.000007999 9 8 -0.000220743 0.000773714 0.000106151 10 6 -0.000076789 -0.000252629 -0.000148227 11 6 -0.000130135 0.000026528 -0.000215738 12 6 0.000237017 0.000060307 0.000224075 13 6 -0.000133842 -0.000366173 -0.000079751 14 6 -0.000262211 0.000398916 -0.000218956 15 6 0.000363631 -0.000131059 0.000313126 16 1 -0.000024464 -0.000070763 -0.000035725 17 1 -0.000059271 0.000008949 -0.000006682 18 1 0.000118899 -0.000010664 0.000082336 19 1 0.000166819 0.000163742 0.000368284 20 1 0.000279677 0.000155335 -0.000102431 21 1 -0.000163580 0.000002093 -0.000115022 22 1 -0.000024002 0.000046413 -0.000033098 23 1 -0.000019296 -0.000014655 -0.000028593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438346 RMS 0.000273239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000769612 RMS 0.000123123 Search for a saddle point. Step number 118 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 98 99 115 116 117 118 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00008 0.00002 0.00014 0.00062 0.00194 Eigenvalues --- 0.00514 0.00585 0.00745 0.00885 0.01043 Eigenvalues --- 0.01440 0.01481 0.01563 0.01647 0.01874 Eigenvalues --- 0.02141 0.02265 0.02408 0.02646 0.02908 Eigenvalues --- 0.03069 0.03408 0.03838 0.03986 0.04558 Eigenvalues --- 0.04881 0.05562 0.05646 0.05674 0.05807 Eigenvalues --- 0.06411 0.07257 0.08494 0.08664 0.08891 Eigenvalues --- 0.09964 0.10201 0.11268 0.13032 0.18279 Eigenvalues --- 0.20446 0.21576 0.22461 0.22923 0.23599 Eigenvalues --- 0.23920 0.25079 0.25314 0.26218 0.26482 Eigenvalues --- 0.26608 0.27597 0.28419 0.29202 0.30198 Eigenvalues --- 0.31708 0.32264 0.32722 0.39268 0.42124 Eigenvalues --- 0.57918 0.58978 0.67678 Eigenvectors required to have negative eigenvalues: R12 R14 R11 R8 R13 1 0.59352 0.49863 0.31112 0.28945 0.19200 A29 D27 A46 D25 A28 1 0.09956 -0.09728 -0.09468 -0.09270 -0.09236 RFO step: Lambda0=1.092024508D-04 Lambda=-4.42795641D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.02369114 RMS(Int)= 0.00213954 Iteration 2 RMS(Cart)= 0.00182042 RMS(Int)= 0.00012828 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00012826 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07367 0.00002 0.00000 0.00000 0.00000 2.07367 R2 2.07370 0.00004 0.00000 0.00000 0.00000 2.07370 R3 2.75429 0.00027 0.00000 0.00138 0.00138 2.75567 R4 2.75499 -0.00001 0.00000 0.00085 0.00085 2.75584 R5 2.54291 -0.00077 0.00000 -0.00058 -0.00046 2.54245 R6 2.02140 -0.00018 0.00000 0.00056 0.00080 2.02220 R7 2.65369 -0.00017 0.00000 -0.00073 -0.00073 2.65296 R8 7.49313 0.00002 0.00000 0.08500 0.08474 7.57788 R9 2.01986 -0.00001 0.00000 0.00115 0.00131 2.02117 R10 2.65375 -0.00020 0.00000 -0.00022 -0.00022 2.65353 R11 6.00463 0.00004 0.00000 0.12641 0.12685 6.13149 R12 7.08749 -0.00007 0.00000 0.23247 0.23220 7.31969 R13 5.86638 -0.00016 0.00000 0.02037 0.02037 5.88676 R14 7.60164 -0.00013 0.00000 0.05625 0.05642 7.65806 R15 2.76872 -0.00024 0.00000 -0.00119 -0.00121 2.76751 R16 2.53700 -0.00008 0.00000 -0.00047 -0.00053 2.53647 R17 2.05547 -0.00007 0.00000 -0.00011 -0.00011 2.05536 R18 2.53717 -0.00039 0.00000 -0.00060 -0.00054 2.53662 R19 2.05578 -0.00005 0.00000 -0.00001 -0.00001 2.05577 R20 2.83716 0.00007 0.00000 0.00000 -0.00009 2.83707 R21 2.05457 0.00001 0.00000 0.00016 0.00016 2.05473 R22 2.90981 0.00030 0.00000 0.00034 0.00019 2.90999 R23 2.09411 -0.00035 0.00000 -0.00141 -0.00144 2.09267 R24 2.10259 0.00001 0.00000 -0.00016 -0.00016 2.10243 R25 2.83715 0.00005 0.00000 -0.00030 -0.00027 2.83688 R26 2.10028 0.00023 0.00000 -0.00005 -0.00022 2.10006 R27 2.09372 0.00005 0.00000 0.00000 0.00000 2.09371 R28 2.05473 0.00001 0.00000 0.00011 0.00011 2.05484 A1 2.03243 -0.00002 0.00000 0.00000 0.00000 2.03242 A2 1.89270 0.00003 0.00000 -0.00023 -0.00026 1.89244 A3 1.89230 -0.00006 0.00000 -0.00040 -0.00038 1.89192 A4 1.89215 0.00002 0.00000 -0.00021 -0.00019 1.89197 A5 1.89241 0.00000 0.00000 0.00011 0.00008 1.89250 A6 1.85398 0.00003 0.00000 0.00083 0.00084 1.85483 A7 2.38082 -0.00013 0.00000 -0.00176 -0.00170 2.37913 A8 1.92782 0.00058 0.00000 0.00290 0.00291 1.93073 A9 1.73464 -0.00006 0.00000 -0.03018 -0.03028 1.70436 A10 1.97450 -0.00045 0.00000 -0.00113 -0.00120 1.97329 A11 2.62042 -0.00051 0.00000 0.02699 0.02702 2.64743 A12 2.38218 0.00009 0.00000 -0.00133 -0.00122 2.38096 A13 1.93128 -0.00011 0.00000 -0.00126 -0.00131 1.92997 A14 1.96973 0.00002 0.00000 0.00258 0.00251 1.97224 A15 1.84426 0.00011 0.00000 -0.02035 -0.02049 1.82377 A16 0.60318 0.00004 0.00000 -0.02183 -0.02144 0.58174 A17 2.24066 0.00006 0.00000 0.02680 0.02665 2.26731 A18 2.43471 0.00005 0.00000 0.03571 0.03549 2.47020 A19 0.55928 -0.00002 0.00000 -0.00623 -0.00627 0.55302 A20 1.85493 -0.00008 0.00000 -0.00021 -0.00019 1.85474 A21 1.85675 -0.00042 0.00000 -0.00226 -0.00226 1.85449 A22 2.10446 0.00008 0.00000 0.00017 -0.00003 2.10443 A23 2.04153 -0.00009 0.00000 -0.00028 -0.00017 2.04136 A24 2.13713 0.00001 0.00000 0.00010 0.00020 2.13733 A25 2.10482 0.00004 0.00000 -0.00005 -0.00010 2.10472 A26 2.04139 -0.00001 0.00000 0.00026 0.00029 2.04167 A27 2.13698 -0.00003 0.00000 -0.00021 -0.00019 2.13679 A28 1.27874 -0.00005 0.00000 -0.02368 -0.02386 1.25488 A29 1.97482 -0.00001 0.00000 0.00684 0.00691 1.98173 A30 1.51660 0.00002 0.00000 0.01533 0.01536 1.53196 A31 2.12769 0.00004 0.00000 0.00095 0.00108 2.12877 A32 2.13715 -0.00008 0.00000 -0.00215 -0.00210 2.13505 A33 2.01772 0.00004 0.00000 0.00126 0.00108 2.01880 A34 1.97891 -0.00002 0.00000 0.00120 0.00115 1.98007 A35 1.92896 0.00002 0.00000 -0.00126 -0.00127 1.92769 A36 1.88244 0.00000 0.00000 0.00007 0.00007 1.88251 A37 1.91127 -0.00004 0.00000 -0.00153 -0.00157 1.90969 A38 1.91164 0.00005 0.00000 0.00065 0.00070 1.91234 A39 1.84562 -0.00001 0.00000 0.00092 0.00096 1.84657 A40 1.97982 -0.00020 0.00000 0.00010 -0.00002 1.97981 A41 1.91304 0.00010 0.00000 0.00073 0.00072 1.91375 A42 1.90822 0.00007 0.00000 0.00046 0.00055 1.90877 A43 1.88931 -0.00001 0.00000 -0.00115 -0.00112 1.88819 A44 1.92327 0.00007 0.00000 0.00005 0.00014 1.92341 A45 1.84526 -0.00002 0.00000 -0.00022 -0.00031 1.84496 A46 1.00680 0.00002 0.00000 -0.02094 -0.02086 0.98594 A47 1.81103 0.00003 0.00000 0.02863 0.02856 1.83959 A48 1.88555 0.00003 0.00000 -0.00570 -0.00566 1.87989 A49 1.03278 0.00004 0.00000 -0.02430 -0.02409 1.00869 A50 1.98042 -0.00002 0.00000 0.03562 0.03534 2.01576 A51 1.69760 0.00006 0.00000 -0.00681 -0.00663 1.69097 A52 2.12787 0.00003 0.00000 0.00152 0.00178 2.12966 A53 2.13458 0.00010 0.00000 0.00191 0.00174 2.13632 A54 2.02040 -0.00013 0.00000 -0.00337 -0.00347 2.01693 A55 1.36133 0.00001 0.00000 -0.00998 -0.01004 1.35129 A56 1.67279 0.00000 0.00000 -0.01623 -0.01638 1.65641 D1 2.03067 -0.00001 0.00000 0.00096 0.00093 2.03160 D2 -2.03084 0.00000 0.00000 0.00065 0.00062 -2.03022 D3 -0.00015 0.00002 0.00000 0.00111 0.00106 0.00091 D4 -2.03385 -0.00002 0.00000 -0.00144 -0.00148 -2.03533 D5 2.02776 0.00004 0.00000 -0.00124 -0.00127 2.02649 D6 -0.00275 0.00000 0.00000 -0.00148 -0.00153 -0.00429 D7 0.00091 -0.00007 0.00000 -0.00594 -0.00621 -0.00529 D8 -3.13653 -0.00003 0.00000 -0.00156 -0.00165 -3.13818 D9 3.13228 -0.00001 0.00000 -0.00505 -0.00540 3.12688 D10 -0.00516 0.00003 0.00000 -0.00067 -0.00084 -0.00600 D11 -0.02741 -0.00004 0.00000 -0.01338 -0.01326 -0.04067 D12 3.11833 0.00000 0.00000 -0.00900 -0.00870 3.10963 D13 -0.51625 -0.00006 0.00000 0.01962 0.01941 -0.49684 D14 2.63576 -0.00013 0.00000 0.01870 0.01857 2.65433 D15 0.00487 -0.00002 0.00000 0.00135 0.00149 0.00636 D16 3.13879 0.00003 0.00000 0.00201 0.00209 3.14088 D17 -3.10086 0.00001 0.00000 0.01973 0.01989 -3.08097 D18 1.47405 -0.00010 0.00000 0.01582 0.01554 1.48959 D19 -0.60785 -0.00011 0.00000 0.02930 0.02917 -0.57868 D20 -2.76142 0.00001 0.00000 0.02035 0.02023 -2.74119 D21 -1.70160 -0.00012 0.00000 -0.00143 -0.00164 -1.70324 D22 2.49968 -0.00013 0.00000 0.01206 0.01199 2.51167 D23 0.34612 -0.00001 0.00000 0.00311 0.00305 0.34917 D24 -0.40302 0.00000 0.00000 -0.01013 -0.01035 -0.41337 D25 0.33828 0.00002 0.00000 -0.00025 -0.00008 0.33820 D26 2.73436 -0.00004 0.00000 -0.01458 -0.01499 2.71937 D27 -2.80753 -0.00003 0.00000 -0.00470 -0.00472 -2.81225 D28 0.00321 -0.00004 0.00000 -0.00031 -0.00018 0.00303 D29 -3.13528 0.00000 0.00000 0.00297 0.00323 -3.13205 D30 2.25793 0.00005 0.00000 -0.01239 -0.01255 2.24538 D31 0.26235 0.00000 0.00000 0.00717 0.00739 0.26974 D32 -1.87059 0.00012 0.00000 0.00004 0.00018 -1.87041 D33 2.16904 -0.00002 0.00000 -0.00346 -0.00311 2.16593 D34 -0.32893 0.00003 0.00000 -0.00323 -0.00326 -0.33219 D35 -0.34022 0.00002 0.00000 0.03279 0.03291 -0.30731 D36 1.72180 0.00006 0.00000 0.02539 0.02554 1.74735 D37 -2.52658 0.00010 0.00000 0.03473 0.03495 -2.49163 D38 -2.50887 0.00002 0.00000 0.00187 0.00181 -2.50706 D39 -0.44685 0.00005 0.00000 -0.00553 -0.00556 -0.45240 D40 1.58796 0.00010 0.00000 0.00381 0.00385 1.59181 D41 -0.91933 0.00003 0.00000 0.01447 0.01454 -0.90478 D42 0.58278 0.00006 0.00000 0.00753 0.00756 0.59034 D43 -0.18715 -0.00004 0.00000 0.00273 0.00278 -0.18437 D44 2.95689 -0.00003 0.00000 0.00292 0.00292 2.95981 D45 2.94277 -0.00004 0.00000 0.00209 0.00214 2.94491 D46 -0.19638 -0.00003 0.00000 0.00227 0.00228 -0.19410 D47 -1.53173 -0.00004 0.00000 -0.02371 -0.02371 -1.55545 D48 -1.76968 0.00001 0.00000 -0.03176 -0.03173 -1.80141 D49 -0.02328 0.00000 0.00000 0.00021 0.00022 -0.02306 D50 -3.13602 -0.00003 0.00000 -0.00215 -0.00211 -3.13812 D51 1.62219 -0.00004 0.00000 -0.02303 -0.02303 1.59916 D52 1.38424 0.00002 0.00000 -0.03107 -0.03105 1.35319 D53 3.13064 0.00000 0.00000 0.00090 0.00090 3.13154 D54 0.01790 -0.00003 0.00000 -0.00146 -0.00142 0.01648 D55 1.84357 -0.00005 0.00000 -0.00528 -0.00530 1.83826 D56 -0.02813 0.00000 0.00000 -0.00004 -0.00009 -0.02821 D57 -3.12999 -0.00003 0.00000 -0.00214 -0.00220 -3.13219 D58 -1.30061 -0.00006 0.00000 -0.00548 -0.00545 -1.30606 D59 3.11088 -0.00001 0.00000 -0.00024 -0.00024 3.11064 D60 0.00902 -0.00004 0.00000 -0.00233 -0.00235 0.00667 D61 -1.05910 0.00009 0.00000 0.01992 0.02010 -1.03900 D62 1.09443 0.00003 0.00000 0.01782 0.01791 1.11234 D63 3.10420 0.00003 0.00000 0.01828 0.01842 3.12261 D64 0.40884 0.00003 0.00000 -0.00496 -0.00493 0.40391 D65 2.56238 -0.00002 0.00000 -0.00706 -0.00712 2.55526 D66 -1.71104 -0.00002 0.00000 -0.00660 -0.00661 -1.71766 D67 -2.76993 0.00006 0.00000 -0.00308 -0.00302 -2.77295 D68 -0.61640 0.00000 0.00000 -0.00517 -0.00521 -0.62160 D69 1.39337 0.00000 0.00000 -0.00471 -0.00470 1.38867 D70 -0.56782 0.00002 0.00000 0.00774 0.00781 -0.56001 D71 1.54602 -0.00005 0.00000 0.00685 0.00689 1.55291 D72 -2.72198 0.00002 0.00000 0.00725 0.00723 -2.71475 D73 -2.73104 0.00005 0.00000 0.00968 0.00983 -2.72120 D74 -0.61719 -0.00003 0.00000 0.00880 0.00891 -0.60828 D75 1.39799 0.00004 0.00000 0.00920 0.00925 1.40725 D76 1.53561 0.00005 0.00000 0.00908 0.00918 1.54479 D77 -2.63373 -0.00003 0.00000 0.00820 0.00825 -2.62548 D78 -0.61854 0.00004 0.00000 0.00860 0.00860 -0.60995 D79 -0.70061 -0.00001 0.00000 -0.00376 -0.00366 -0.70426 D80 1.49160 -0.00005 0.00000 -0.00421 -0.00419 1.48741 D81 -2.73336 -0.00001 0.00000 -0.00372 -0.00364 -2.73700 D82 1.45642 0.00003 0.00000 -0.01376 -0.01394 1.44248 D83 1.57705 0.00003 0.00000 -0.01666 -0.01692 1.56013 D84 0.40440 -0.00002 0.00000 -0.00547 -0.00550 0.39890 D85 -2.76427 0.00001 0.00000 -0.00317 -0.00325 -2.76752 D86 -0.67071 0.00003 0.00000 -0.01393 -0.01404 -0.68475 D87 -0.55008 0.00004 0.00000 -0.01682 -0.01702 -0.56710 D88 -1.72273 -0.00001 0.00000 -0.00564 -0.00561 -1.72833 D89 1.39179 0.00002 0.00000 -0.00334 -0.00336 1.38843 D90 -2.68088 0.00003 0.00000 -0.01305 -0.01313 -2.69400 D91 -2.56025 0.00003 0.00000 -0.01594 -0.01610 -2.57635 D92 2.55029 -0.00001 0.00000 -0.00475 -0.00469 2.54560 D93 -0.61838 0.00002 0.00000 -0.00246 -0.00244 -0.62082 D94 -1.74697 0.00017 0.00000 -0.00048 -0.00048 -1.74745 D95 0.42067 -0.00002 0.00000 -0.00064 -0.00077 0.41989 D96 2.48131 0.00005 0.00000 -0.00127 -0.00133 2.47998 Item Value Threshold Converged? Maximum Force 0.000770 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.102466 0.001800 NO RMS Displacement 0.025111 0.001200 NO Predicted change in Energy= 2.323777D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.947973 -0.095772 -0.400813 2 6 0 1.829471 0.640292 0.061655 3 6 0 1.708296 -0.548823 -0.555953 4 1 0 4.554537 -0.567479 0.382596 5 1 0 1.163570 1.370368 0.472364 6 1 0 0.904861 -1.189382 -0.852812 7 1 0 4.491778 0.302031 -1.266964 8 8 0 2.972310 -1.069202 -0.877238 9 8 0 3.182059 0.989565 0.200963 10 6 0 -1.375440 0.687359 1.352132 11 6 0 -1.247246 -0.760111 1.170003 12 6 0 -1.996572 -1.403236 0.260754 13 6 0 -3.015382 -0.688325 -0.578811 14 6 0 -2.740143 0.819767 -0.724425 15 6 0 -2.080596 1.425367 0.480520 16 1 0 -0.887085 1.120042 2.222345 17 1 0 -0.526961 -1.275169 1.801949 18 1 0 -1.930666 -2.477751 0.108024 19 1 0 -3.080977 -1.149282 -1.583565 20 1 0 -2.084726 0.996781 -1.604249 21 1 0 -2.192466 2.501888 0.585239 22 1 0 -3.689153 1.346649 -0.946491 23 1 0 -4.012424 -0.841548 -0.109535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289916 0.000000 3 C 2.290300 1.345405 0.000000 4 H 1.097341 2.997949 2.997050 0.000000 5 H 3.265717 1.070102 2.244428 3.906657 0.000000 6 H 3.265091 2.244740 1.069556 3.902965 2.894019 7 H 1.097355 2.994582 2.996208 1.865753 3.904302 8 O 1.458240 2.260524 1.404190 2.083830 3.323322 9 O 1.458326 1.403885 2.260870 2.083524 2.071948 10 C 5.659049 3.455287 3.831235 6.138343 2.772556 11 C 5.468008 3.557492 3.429110 5.858140 3.292063 12 C 6.122479 4.342149 3.888841 6.605329 4.210007 13 C 6.990788 5.064387 4.725793 7.631683 4.775649 14 C 6.758241 4.640205 4.657256 7.507483 4.120005 15 C 6.279670 4.010040 4.396295 6.928638 3.244643 16 H 5.633556 3.504058 4.152114 5.986957 2.707449 17 H 5.125248 3.500055 3.329212 5.323252 3.409481 18 H 6.363264 4.884974 4.171771 6.766268 4.951269 19 H 7.205201 5.479217 4.934944 7.906033 5.347118 20 H 6.247831 4.268871 4.227864 7.104525 3.873412 21 H 6.739817 4.462697 5.081841 7.415129 3.543453 22 H 7.791280 5.654248 5.733916 8.566726 5.055951 23 H 8.000559 6.029336 5.745573 8.585460 5.658807 6 7 8 9 10 6 H 0.000000 7 H 3.906637 0.000000 8 O 2.071083 2.083494 0.000000 9 O 3.323234 2.083956 2.333459 0.000000 10 C 3.685608 6.436800 5.192160 4.710342 0.000000 11 C 2.984563 6.324820 4.700147 4.859953 1.464504 12 C 3.115137 6.880447 5.108463 5.705024 2.438748 13 C 3.961621 7.603408 6.007211 6.467738 2.882785 14 C 4.164038 7.270700 6.018610 5.996470 2.488379 15 C 4.186603 6.892872 5.796399 5.288064 1.342241 16 H 4.242770 6.463481 5.412498 4.545431 1.087648 17 H 3.017486 6.090445 4.411956 4.631307 2.184896 18 H 3.259342 7.132010 5.195568 6.178258 3.445867 19 H 4.052470 7.717069 6.094883 6.854548 3.860106 20 H 3.779100 6.621695 5.510939 5.567573 3.055980 21 H 5.028609 7.276617 6.447204 5.596456 2.132645 22 H 5.248352 8.253579 7.086341 6.975509 3.327401 23 H 4.985292 8.658456 7.030484 7.430341 3.380489 11 12 13 14 15 11 C 0.000000 12 C 1.342324 0.000000 13 C 2.487933 1.501313 0.000000 14 C 2.883334 2.542679 1.539902 0.000000 15 C 2.438478 2.838371 2.542380 1.501214 0.000000 16 H 2.184517 3.383154 3.955542 3.493915 2.133459 17 H 1.087865 2.133410 3.493514 3.958471 3.384207 18 H 2.131936 1.087315 2.202362 3.495976 3.923719 19 H 3.331091 2.154516 1.107392 2.175188 3.448192 20 H 3.388882 3.040738 2.181106 1.111303 2.128371 21 H 3.446162 3.923475 3.494232 2.201069 1.087372 22 H 3.857577 3.447338 2.174920 1.107944 2.151746 23 H 3.047960 2.125151 1.112560 2.180999 3.036285 16 17 18 19 20 16 H 0.000000 17 H 2.458346 0.000000 18 H 4.301574 2.507184 0.000000 19 H 4.944487 4.242706 2.439164 0.000000 20 H 4.011528 4.380705 3.876595 2.366121 0.000000 21 H 2.508712 4.303540 5.009300 4.338688 2.659100 22 H 4.236090 4.942400 4.339392 2.646775 1.768966 23 H 4.365002 3.998781 2.656729 1.770610 3.054446 21 22 23 21 H 0.000000 22 H 2.433279 0.000000 23 H 3.869564 2.364996 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.819492 -0.094886 -0.121027 2 6 0 1.665587 0.680625 -0.066341 3 6 0 1.601208 -0.651706 -0.242026 4 1 0 4.377807 -0.247480 0.811258 5 1 0 0.964431 1.483558 0.027459 6 1 0 0.827688 -1.382931 -0.346558 7 1 0 4.415344 0.000178 -1.037603 8 8 0 2.890419 -1.206202 -0.289140 9 8 0 3.001235 1.103579 0.023375 10 6 0 -1.619278 1.055691 0.937649 11 6 0 -1.460950 -0.360916 1.273700 12 6 0 -2.139223 -1.302875 0.599540 13 6 0 -3.108088 -0.955710 -0.493492 14 6 0 -2.842623 0.419400 -1.133726 15 6 0 -2.273357 1.424505 -0.174900 16 1 0 -1.196092 1.777605 1.632438 17 1 0 -0.778439 -0.602216 2.085737 18 1 0 -2.049699 -2.361521 0.830860 19 1 0 -3.100091 -1.735560 -1.279677 20 1 0 -2.131729 0.306446 -1.980405 21 1 0 -2.405529 2.466944 -0.454596 22 1 0 -3.781068 0.804500 -1.579326 23 1 0 -4.132461 -0.973306 -0.059742 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2594388 0.4700896 0.4385532 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 341.5089816066 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001111 -0.001238 0.001422 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590117013081E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9984 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 -0.000055020 -0.000002912 -0.000003728 2 6 -0.000351130 -0.000566154 0.000254110 3 6 0.000008031 0.000341394 0.000356642 4 1 -0.000006810 0.000015092 0.000005917 5 1 0.000263744 -0.000228785 -0.000259755 6 1 0.000047780 0.000321544 -0.000070577 7 1 0.000002816 -0.000003128 -0.000008635 8 8 -0.000093026 0.000031432 0.000081870 9 8 -0.000137691 0.000074939 -0.000348505 10 6 0.000024614 0.000036749 0.000076788 11 6 0.000109768 -0.000091433 -0.000067356 12 6 0.000239042 -0.000197780 0.000032851 13 6 -0.000020524 -0.000272949 0.000033302 14 6 -0.000135467 0.000201860 -0.000069123 15 6 -0.000084722 0.000321673 0.000169456 16 1 -0.000018233 -0.000001340 -0.000014092 17 1 -0.000026601 -0.000005608 0.000015923 18 1 -0.000072561 -0.000031790 -0.000011886 19 1 0.000021979 -0.000096080 -0.000009566 20 1 0.000284211 0.000076323 -0.000215196 21 1 0.000056870 0.000048033 0.000077583 22 1 -0.000037824 0.000001341 0.000001488 23 1 -0.000019243 0.000027580 -0.000027510 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566154 RMS 0.000161201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000563206 RMS 0.000085330 Search for a saddle point. Step number 119 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 117 118 119 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00009 0.00003 0.00016 0.00064 0.00192 Eigenvalues --- 0.00513 0.00587 0.00745 0.00885 0.01047 Eigenvalues --- 0.01437 0.01478 0.01557 0.01645 0.01874 Eigenvalues --- 0.02139 0.02265 0.02406 0.02643 0.02900 Eigenvalues --- 0.03067 0.03402 0.03818 0.03969 0.04525 Eigenvalues --- 0.04854 0.05547 0.05636 0.05673 0.05797 Eigenvalues --- 0.06356 0.07254 0.08488 0.08639 0.08889 Eigenvalues --- 0.09955 0.10199 0.11249 0.12963 0.18356 Eigenvalues --- 0.20385 0.21578 0.22395 0.22889 0.23557 Eigenvalues --- 0.23918 0.25073 0.25294 0.26213 0.26479 Eigenvalues --- 0.26600 0.27592 0.28411 0.29157 0.30184 Eigenvalues --- 0.31611 0.32248 0.32717 0.39266 0.42122 Eigenvalues --- 0.57837 0.58933 0.67612 Eigenvectors required to have negative eigenvalues: R12 R14 R11 R8 R13 1 0.61204 0.49739 0.33359 0.28450 0.17828 A29 A28 A46 A50 A47 1 0.09445 -0.08961 -0.08749 0.08594 0.08502 RFO step: Lambda0=1.070764790D-04 Lambda=-2.33817152D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.02327225 RMS(Int)= 0.00194698 Iteration 2 RMS(Cart)= 0.00166003 RMS(Int)= 0.00015129 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00015128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07367 -0.00001 0.00000 -0.00001 -0.00001 2.07366 R2 2.07370 0.00001 0.00000 0.00003 0.00003 2.07373 R3 2.75567 -0.00012 0.00000 -0.00107 -0.00105 2.75463 R4 2.75584 -0.00011 0.00000 -0.00086 -0.00085 2.75499 R5 2.54245 -0.00056 0.00000 0.00060 0.00070 2.54315 R6 2.02220 -0.00032 0.00000 -0.00159 -0.00129 2.02091 R7 2.65296 -0.00013 0.00000 0.00081 0.00079 2.65375 R8 7.57788 -0.00014 0.00000 0.07936 0.07910 7.65698 R9 2.02117 -0.00026 0.00000 -0.00108 -0.00094 2.02023 R10 2.65353 -0.00011 0.00000 -0.00009 -0.00010 2.65344 R11 6.13149 0.00009 0.00000 0.12795 0.12841 6.25990 R12 7.31969 -0.00010 0.00000 0.22932 0.22902 7.54871 R13 5.88676 -0.00012 0.00000 0.02251 0.02246 5.90922 R14 7.65806 -0.00004 0.00000 0.07164 0.07180 7.72986 R15 2.76751 0.00016 0.00000 0.00076 0.00075 2.76826 R16 2.53647 0.00011 0.00000 0.00041 0.00032 2.53679 R17 2.05536 -0.00002 0.00000 -0.00004 -0.00004 2.05531 R18 2.53662 0.00004 0.00000 0.00049 0.00058 2.53721 R19 2.05577 -0.00001 0.00000 0.00001 0.00001 2.05578 R20 2.83707 0.00011 0.00000 -0.00008 -0.00018 2.83689 R21 2.05473 0.00003 0.00000 0.00002 0.00002 2.05475 R22 2.90999 0.00039 0.00000 0.00008 -0.00011 2.90988 R23 2.09267 0.00005 0.00000 0.00114 0.00120 2.09386 R24 2.10243 0.00000 0.00000 0.00007 0.00007 2.10250 R25 2.83688 0.00028 0.00000 0.00028 0.00039 2.83727 R26 2.10006 0.00032 0.00000 0.00010 -0.00004 2.10002 R27 2.09371 0.00003 0.00000 0.00012 0.00012 2.09383 R28 2.05484 0.00005 0.00000 -0.00002 -0.00002 2.05482 A1 2.03242 0.00000 0.00000 0.00002 0.00002 2.03244 A2 1.89244 0.00004 0.00000 0.00028 0.00022 1.89267 A3 1.89192 0.00001 0.00000 0.00030 0.00033 1.89225 A4 1.89197 0.00001 0.00000 0.00002 0.00007 1.89203 A5 1.89250 0.00003 0.00000 0.00005 0.00000 1.89250 A6 1.85483 -0.00011 0.00000 -0.00074 -0.00072 1.85410 A7 2.37913 0.00006 0.00000 0.00192 0.00198 2.38110 A8 1.93073 0.00003 0.00000 -0.00235 -0.00233 1.92841 A9 1.70436 0.00005 0.00000 -0.02934 -0.02944 1.67492 A10 1.97329 -0.00009 0.00000 0.00045 0.00036 1.97366 A11 2.64743 -0.00008 0.00000 0.03110 0.03108 2.67851 A12 2.38096 0.00008 0.00000 0.00120 0.00124 2.38220 A13 1.92997 0.00009 0.00000 0.00089 0.00085 1.93082 A14 1.97224 -0.00017 0.00000 -0.00210 -0.00210 1.97013 A15 1.82377 -0.00003 0.00000 -0.02512 -0.02519 1.79858 A16 0.58174 0.00009 0.00000 -0.02023 -0.01986 0.56188 A17 2.26731 0.00004 0.00000 0.02307 0.02301 2.29032 A18 2.47020 0.00005 0.00000 0.03331 0.03309 2.50330 A19 0.55302 0.00002 0.00000 -0.00726 -0.00729 0.54573 A20 1.85474 -0.00003 0.00000 0.00039 0.00040 1.85514 A21 1.85449 0.00001 0.00000 0.00182 0.00180 1.85629 A22 2.10443 0.00005 0.00000 0.00032 0.00008 2.10451 A23 2.04136 -0.00002 0.00000 0.00010 0.00022 2.04158 A24 2.13733 -0.00003 0.00000 -0.00042 -0.00030 2.13703 A25 2.10472 0.00006 0.00000 0.00010 0.00008 2.10480 A26 2.04167 -0.00002 0.00000 -0.00005 -0.00004 2.04163 A27 2.13679 -0.00003 0.00000 -0.00005 -0.00004 2.13675 A28 1.25488 -0.00005 0.00000 -0.02316 -0.02334 1.23154 A29 1.98173 -0.00003 0.00000 0.00752 0.00757 1.98930 A30 1.53196 0.00009 0.00000 0.01789 0.01796 1.54992 A31 2.12877 0.00000 0.00000 -0.00009 0.00007 2.12884 A32 2.13505 0.00004 0.00000 0.00145 0.00150 2.13655 A33 2.01880 -0.00004 0.00000 -0.00140 -0.00160 2.01720 A34 1.98007 -0.00001 0.00000 0.00040 0.00032 1.98038 A35 1.92769 -0.00002 0.00000 0.00008 0.00011 1.92781 A36 1.88251 0.00002 0.00000 0.00009 0.00009 1.88261 A37 1.90969 0.00002 0.00000 0.00114 0.00109 1.91078 A38 1.91234 0.00000 0.00000 -0.00099 -0.00093 1.91141 A39 1.84657 -0.00001 0.00000 -0.00084 -0.00080 1.84578 A40 1.97981 -0.00002 0.00000 0.00102 0.00096 1.98076 A41 1.91375 -0.00004 0.00000 -0.00042 -0.00048 1.91327 A42 1.90877 0.00004 0.00000 -0.00079 -0.00071 1.90807 A43 1.88819 0.00003 0.00000 0.00101 0.00106 1.88925 A44 1.92341 -0.00001 0.00000 -0.00083 -0.00077 1.92264 A45 1.84496 0.00000 0.00000 -0.00005 -0.00012 1.84484 A46 0.98594 0.00000 0.00000 -0.01959 -0.01947 0.96647 A47 1.83959 -0.00010 0.00000 0.02603 0.02594 1.86553 A48 1.87989 0.00002 0.00000 -0.01042 -0.01044 1.86945 A49 1.00869 0.00002 0.00000 -0.02276 -0.02250 0.98619 A50 2.01576 -0.00014 0.00000 0.03317 0.03283 2.04859 A51 1.69097 0.00004 0.00000 -0.01164 -0.01151 1.67946 A52 2.12966 -0.00007 0.00000 -0.00045 -0.00019 2.12947 A53 2.13632 0.00001 0.00000 -0.00165 -0.00186 2.13446 A54 2.01693 0.00006 0.00000 0.00206 0.00199 2.01892 A55 1.35129 -0.00003 0.00000 -0.01558 -0.01567 1.33562 A56 1.65641 0.00000 0.00000 -0.01677 -0.01689 1.63952 D1 2.03160 -0.00002 0.00000 0.00046 0.00041 2.03201 D2 -2.03022 0.00002 0.00000 0.00068 0.00062 -2.02960 D3 0.00091 0.00001 0.00000 0.00036 0.00028 0.00120 D4 -2.03533 0.00002 0.00000 -0.00019 -0.00025 -2.03558 D5 2.02649 -0.00001 0.00000 -0.00044 -0.00050 2.02599 D6 -0.00429 0.00002 0.00000 -0.00010 -0.00020 -0.00449 D7 -0.00529 -0.00004 0.00000 -0.00279 -0.00310 -0.00840 D8 -3.13818 -0.00004 0.00000 -0.00218 -0.00221 -3.14039 D9 3.12688 0.00005 0.00000 -0.00013 -0.00074 3.12614 D10 -0.00600 0.00005 0.00000 0.00048 0.00015 -0.00585 D11 -0.04067 0.00002 0.00000 -0.01083 -0.01071 -0.05138 D12 3.10963 0.00002 0.00000 -0.01021 -0.00982 3.09981 D13 -0.49684 -0.00001 0.00000 0.01861 0.01839 -0.47846 D14 2.65433 -0.00010 0.00000 0.01592 0.01599 2.67032 D15 0.00636 -0.00004 0.00000 -0.00022 0.00004 0.00640 D16 3.14088 0.00002 0.00000 0.00178 0.00182 -3.14048 D17 -3.08097 0.00002 0.00000 0.02549 0.02584 -3.05513 D18 1.48959 -0.00005 0.00000 0.01448 0.01418 1.50377 D19 -0.57868 -0.00002 0.00000 0.02984 0.02965 -0.54903 D20 -2.74119 -0.00005 0.00000 0.01827 0.01822 -2.72297 D21 -1.70324 -0.00011 0.00000 -0.00964 -0.00998 -1.71322 D22 2.51167 -0.00008 0.00000 0.00572 0.00549 2.51716 D23 0.34917 -0.00011 0.00000 -0.00586 -0.00595 0.34322 D24 -0.41337 -0.00007 0.00000 -0.01301 -0.01322 -0.42659 D25 0.33820 0.00000 0.00000 -0.00690 -0.00691 0.33129 D26 2.71937 -0.00007 0.00000 -0.01362 -0.01412 2.70525 D27 -2.81225 0.00000 0.00000 -0.00751 -0.00781 -2.82005 D28 0.00303 -0.00003 0.00000 -0.00052 -0.00027 0.00276 D29 -3.13205 -0.00004 0.00000 -0.00007 0.00038 -3.13166 D30 2.24538 -0.00001 0.00000 -0.01568 -0.01581 2.22957 D31 0.26974 0.00001 0.00000 0.00648 0.00668 0.27642 D32 -1.87041 -0.00003 0.00000 -0.00337 -0.00311 -1.87352 D33 2.16593 -0.00005 0.00000 -0.00026 0.00008 2.16601 D34 -0.33219 -0.00001 0.00000 -0.00216 -0.00221 -0.33440 D35 -0.30731 0.00003 0.00000 0.03358 0.03363 -0.27368 D36 1.74735 0.00002 0.00000 0.02500 0.02508 1.77243 D37 -2.49163 0.00001 0.00000 0.03321 0.03339 -2.45823 D38 -2.50706 -0.00001 0.00000 0.00111 0.00109 -2.50597 D39 -0.45240 -0.00002 0.00000 -0.00747 -0.00745 -0.45986 D40 1.59181 -0.00002 0.00000 0.00074 0.00086 1.59267 D41 -0.90478 0.00001 0.00000 0.02310 0.02320 -0.88158 D42 0.59034 0.00005 0.00000 0.01005 0.01006 0.60040 D43 -0.18437 0.00000 0.00000 0.00085 0.00091 -0.18346 D44 2.95981 -0.00001 0.00000 0.00101 0.00101 2.96083 D45 2.94491 0.00003 0.00000 0.00102 0.00108 2.94599 D46 -0.19410 0.00002 0.00000 0.00118 0.00119 -0.19291 D47 -1.55545 0.00006 0.00000 -0.02184 -0.02185 -1.57730 D48 -1.80141 0.00010 0.00000 -0.03012 -0.03006 -1.83147 D49 -0.02306 -0.00003 0.00000 0.00123 0.00123 -0.02183 D50 -3.13812 0.00004 0.00000 0.00346 0.00347 -3.13465 D51 1.59916 0.00003 0.00000 -0.02203 -0.02204 1.57712 D52 1.35319 0.00007 0.00000 -0.03030 -0.03025 1.32295 D53 3.13154 -0.00006 0.00000 0.00105 0.00105 3.13259 D54 0.01648 0.00001 0.00000 0.00327 0.00329 0.01977 D55 1.83826 -0.00006 0.00000 -0.00480 -0.00482 1.83344 D56 -0.02821 0.00000 0.00000 -0.00095 -0.00100 -0.02921 D57 -3.13219 0.00000 0.00000 0.00033 0.00024 -3.13195 D58 -1.30606 -0.00005 0.00000 -0.00496 -0.00493 -1.31099 D59 3.11064 0.00001 0.00000 -0.00112 -0.00111 3.10954 D60 0.00667 0.00000 0.00000 0.00016 0.00013 0.00680 D61 -1.03900 0.00006 0.00000 0.02338 0.02356 -1.01544 D62 1.11234 0.00007 0.00000 0.02523 0.02530 1.13765 D63 3.12261 0.00005 0.00000 0.02431 0.02447 -3.13611 D64 0.40391 -0.00001 0.00000 -0.00088 -0.00086 0.40306 D65 2.55526 -0.00001 0.00000 0.00097 0.00088 2.55614 D66 -1.71766 -0.00002 0.00000 0.00006 0.00005 -1.71761 D67 -2.77295 0.00000 0.00000 -0.00202 -0.00195 -2.77490 D68 -0.62160 0.00000 0.00000 -0.00017 -0.00021 -0.62182 D69 1.38867 -0.00001 0.00000 -0.00108 -0.00105 1.38762 D70 -0.56001 0.00000 0.00000 0.00237 0.00247 -0.55755 D71 1.55291 -0.00001 0.00000 0.00405 0.00413 1.55704 D72 -2.71475 -0.00001 0.00000 0.00332 0.00332 -2.71143 D73 -2.72120 0.00002 0.00000 0.00112 0.00127 -2.71993 D74 -0.60828 0.00001 0.00000 0.00280 0.00294 -0.60535 D75 1.40725 0.00001 0.00000 0.00207 0.00212 1.40937 D76 1.54479 0.00002 0.00000 0.00204 0.00213 1.54693 D77 -2.62548 0.00001 0.00000 0.00372 0.00380 -2.62167 D78 -0.60995 0.00001 0.00000 0.00299 0.00299 -0.60696 D79 -0.70426 -0.00003 0.00000 -0.00605 -0.00587 -0.71013 D80 1.48741 -0.00005 0.00000 -0.00468 -0.00461 1.48280 D81 -2.73700 -0.00004 0.00000 -0.00572 -0.00559 -2.74259 D82 1.44248 -0.00005 0.00000 -0.01127 -0.01143 1.43106 D83 1.56013 -0.00006 0.00000 -0.01463 -0.01489 1.54525 D84 0.39890 0.00001 0.00000 -0.00282 -0.00285 0.39605 D85 -2.76752 -0.00006 0.00000 -0.00495 -0.00501 -2.77253 D86 -0.68475 0.00000 0.00000 -0.01212 -0.01220 -0.69695 D87 -0.56710 -0.00001 0.00000 -0.01548 -0.01566 -0.58276 D88 -1.72833 0.00005 0.00000 -0.00368 -0.00363 -1.73196 D89 1.38843 -0.00001 0.00000 -0.00581 -0.00578 1.38264 D90 -2.69400 -0.00002 0.00000 -0.01219 -0.01224 -2.70625 D91 -2.57635 -0.00003 0.00000 -0.01555 -0.01570 -2.59206 D92 2.54560 0.00004 0.00000 -0.00375 -0.00367 2.54193 D93 -0.62082 -0.00003 0.00000 -0.00588 -0.00583 -0.62665 D94 -1.74745 0.00009 0.00000 -0.00318 -0.00315 -1.75060 D95 0.41989 0.00005 0.00000 -0.00152 -0.00158 0.41832 D96 2.47998 0.00006 0.00000 -0.00201 -0.00201 2.47797 Item Value Threshold Converged? Maximum Force 0.000563 0.000450 NO RMS Force 0.000085 0.000300 YES Maximum Displacement 0.102061 0.001800 NO RMS Displacement 0.024560 0.001200 NO Predicted change in Energy= 3.004316D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.969829 -0.109707 -0.398215 2 6 0 1.866549 0.655602 0.092869 3 6 0 1.721582 -0.520084 -0.545773 4 1 0 4.573499 -0.606159 0.372019 5 1 0 1.217579 1.390519 0.519937 6 1 0 0.906951 -1.142434 -0.848996 7 1 0 4.514456 0.294517 -1.260891 8 8 0 2.974097 -1.056487 -0.885012 9 8 0 3.226861 0.976984 0.228288 10 6 0 -1.375031 0.690557 1.329623 11 6 0 -1.246373 -0.757767 1.151452 12 6 0 -2.006837 -1.406226 0.254873 13 6 0 -3.039286 -0.697130 -0.572711 14 6 0 -2.771394 0.811388 -0.726731 15 6 0 -2.094402 1.423731 0.465315 16 1 0 -0.874976 1.128021 2.190724 17 1 0 -0.516569 -1.268865 1.775657 18 1 0 -1.942094 -2.481169 0.104585 19 1 0 -3.118500 -1.162575 -1.575111 20 1 0 -2.132269 0.987772 -1.618561 21 1 0 -2.203233 2.500824 0.567234 22 1 0 -3.726154 1.334050 -0.933945 23 1 0 -4.029267 -0.851332 -0.088944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291429 0.000000 3 C 2.290152 1.345777 0.000000 4 H 1.097335 2.999590 2.997196 0.000000 5 H 3.266276 1.069417 2.245030 3.907788 0.000000 6 H 3.263579 2.245188 1.069059 3.901543 2.895914 7 H 1.097372 2.995740 2.995849 1.865771 3.904096 8 O 1.457685 2.261451 1.404139 2.083508 3.323715 9 O 1.457877 1.404305 2.259701 2.083371 2.072024 10 C 5.673921 3.469672 3.817300 6.163075 2.804847 11 C 5.479983 3.578895 3.427218 5.873790 3.329414 12 C 6.150449 4.390957 3.915021 6.629831 4.276552 13 C 7.035851 5.132260 4.764234 7.671719 4.865496 14 C 6.811786 4.712381 4.689605 7.560697 4.219180 15 C 6.314428 4.051897 4.400278 6.970657 3.312597 16 H 5.630871 3.484269 4.116646 6.000079 2.690579 17 H 5.118314 3.494939 3.310443 5.321482 3.414150 18 H 6.389638 4.934089 4.206108 6.785288 5.014580 19 H 7.262094 5.562250 4.989862 7.954103 5.450604 20 H 6.318963 4.362324 4.275122 7.174283 3.994603 21 H 6.771532 4.493661 5.076302 7.457583 3.596799 22 H 7.848540 5.726514 5.767696 8.622887 5.153392 23 H 8.039352 6.088066 5.778467 8.618594 5.738120 6 7 8 9 10 6 H 0.000000 7 H 3.904942 0.000000 8 O 2.069245 2.083075 0.000000 9 O 3.321815 2.083583 2.332023 0.000000 10 C 3.648792 6.446213 5.183791 4.740505 0.000000 11 C 2.964215 6.333549 4.695614 4.885838 1.464903 12 C 3.127024 6.907773 5.121657 5.750826 2.439419 13 C 3.980881 7.649573 6.032201 6.535201 2.883451 14 C 4.166845 7.323666 6.043566 6.076063 2.488578 15 C 4.161819 6.923287 5.802116 5.345241 1.342411 16 H 4.191674 6.454018 5.389582 4.549618 1.087624 17 H 2.988512 6.080789 4.394203 4.631572 2.185231 18 H 3.289163 7.159329 5.213248 6.220307 3.447045 19 H 4.090465 7.777137 6.132473 6.934952 3.861510 20 H 3.790365 6.692344 5.549060 5.668442 3.058355 21 H 4.995226 7.303230 6.447343 5.650034 2.131718 22 H 5.254127 8.312350 7.114101 7.058519 3.326500 23 H 5.002866 8.699518 7.051448 7.489644 3.381526 11 12 13 14 15 11 C 0.000000 12 C 1.342632 0.000000 13 C 2.488162 1.501220 0.000000 14 C 2.883662 2.542814 1.539842 0.000000 15 C 2.439030 2.839121 2.543296 1.501418 0.000000 16 H 2.184999 3.383938 3.956259 3.494024 2.133420 17 H 1.087872 2.133671 3.493682 3.958994 3.384763 18 H 2.133090 1.087327 2.201216 3.495676 3.924483 19 H 3.332098 2.154994 1.108025 2.176409 3.449796 20 H 3.391856 3.042485 2.180682 1.111284 2.129327 21 H 3.446057 3.924433 3.496479 2.202577 1.087364 22 H 3.856668 3.446512 2.174389 1.108007 2.151415 23 H 3.048251 2.125167 1.112597 2.180287 3.037568 16 17 18 19 20 16 H 0.000000 17 H 2.458821 0.000000 18 H 4.303135 2.508842 0.000000 19 H 4.945881 4.243700 2.438031 0.000000 20 H 4.013864 4.384473 3.878008 2.366121 0.000000 21 H 2.506905 4.302984 5.010238 4.341410 2.659334 22 H 4.234999 4.941512 4.337891 2.648296 1.768920 23 H 4.366266 3.998764 2.655204 1.770610 3.052971 21 22 23 21 H 0.000000 22 H 2.436019 0.000000 23 H 3.873231 2.362583 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.836851 -0.121796 -0.127910 2 6 0 1.699063 0.699517 -0.050763 3 6 0 1.606650 -0.628831 -0.245868 4 1 0 4.396523 -0.300076 0.798981 5 1 0 1.016985 1.516134 0.056750 6 1 0 0.819144 -1.343239 -0.356964 7 1 0 4.429917 -0.025730 -1.046207 8 8 0 2.883487 -1.209781 -0.307439 9 8 0 3.044806 1.090827 0.038267 10 6 0 -1.613530 1.059680 0.916520 11 6 0 -1.458701 -0.355375 1.262331 12 6 0 -2.154867 -1.298850 0.608214 13 6 0 -3.141130 -0.954825 -0.470022 14 6 0 -2.880121 0.413685 -1.125895 15 6 0 -2.285306 1.423411 -0.187329 16 1 0 -1.172808 1.784859 1.596818 17 1 0 -0.763886 -0.594161 2.064627 18 1 0 -2.069513 -2.356351 0.846304 19 1 0 -3.152745 -1.742030 -1.249696 20 1 0 -2.188518 0.289104 -1.986777 21 1 0 -2.411665 2.464712 -0.473835 22 1 0 -3.825571 0.801177 -1.554441 23 1 0 -4.157670 -0.962454 -0.017850 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2764429 0.4643516 0.4332888 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 341.0329446888 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001172 -0.001100 0.001430 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.589726118993E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9984 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 -0.000063233 0.000063631 -0.000002117 2 6 0.000275030 -0.001387303 -0.000318384 3 6 0.000041446 0.000643139 0.000578568 4 1 0.000012649 0.000025522 0.000033186 5 1 0.000158016 -0.000147967 -0.000174139 6 1 -0.000314416 0.000236640 -0.000122401 7 1 0.000044758 0.000012723 -0.000016836 8 8 -0.000291060 -0.000133977 0.000022594 9 8 -0.000218603 0.000670941 0.000009938 10 6 -0.000036258 -0.000239838 -0.000126301 11 6 -0.000153786 -0.000056537 -0.000292913 12 6 0.000321059 0.000023064 0.000284760 13 6 -0.000117552 -0.000304903 -0.000060723 14 6 -0.000177304 0.000371124 -0.000070950 15 6 0.000232805 0.000000019 0.000181203 16 1 -0.000016064 -0.000052709 -0.000039902 17 1 -0.000047997 0.000011757 -0.000014882 18 1 0.000094020 -0.000015427 0.000091994 19 1 0.000116919 0.000116350 0.000253227 20 1 0.000338165 0.000137025 -0.000137975 21 1 -0.000154679 0.000018320 -0.000054234 22 1 -0.000027774 0.000041894 -0.000019962 23 1 -0.000016141 -0.000033488 -0.000003750 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387303 RMS 0.000262542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000899507 RMS 0.000118691 Search for a saddle point. Step number 120 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 119 120 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00006 0.00004 0.00022 0.00067 0.00191 Eigenvalues --- 0.00512 0.00589 0.00745 0.00884 0.01050 Eigenvalues --- 0.01433 0.01474 0.01550 0.01643 0.01874 Eigenvalues --- 0.02137 0.02265 0.02404 0.02641 0.02892 Eigenvalues --- 0.03065 0.03392 0.03794 0.03950 0.04490 Eigenvalues --- 0.04827 0.05528 0.05627 0.05673 0.05788 Eigenvalues --- 0.06300 0.07251 0.08479 0.08608 0.08887 Eigenvalues --- 0.09949 0.10196 0.11217 0.12863 0.18429 Eigenvalues --- 0.20312 0.21573 0.22325 0.22851 0.23512 Eigenvalues --- 0.23916 0.25067 0.25276 0.26208 0.26474 Eigenvalues --- 0.26592 0.27586 0.28401 0.29110 0.30163 Eigenvalues --- 0.31508 0.32233 0.32714 0.39260 0.42118 Eigenvalues --- 0.57752 0.58886 0.67543 Eigenvectors required to have negative eigenvalues: R12 R11 D37 D35 R8 1 -0.59776 -0.34289 -0.21532 -0.19654 -0.18689 D36 D41 D26 D24 A18 1 -0.18337 -0.16817 0.16420 0.15706 -0.14506 RFO step: Lambda0=5.455808186D-05 Lambda=-1.08116612D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.03851633 RMS(Int)= 0.00231499 Iteration 2 RMS(Cart)= 0.00271443 RMS(Int)= 0.00055834 Iteration 3 RMS(Cart)= 0.00000982 RMS(Int)= 0.00055830 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07366 0.00002 0.00000 0.00002 0.00002 2.07368 R2 2.07373 0.00004 0.00000 -0.00002 -0.00002 2.07371 R3 2.75463 0.00018 0.00000 0.00175 0.00188 2.75650 R4 2.75499 -0.00002 0.00000 0.00079 0.00089 2.75587 R5 2.54315 -0.00090 0.00000 -0.00145 -0.00091 2.54224 R6 2.02091 -0.00022 0.00000 -0.00016 0.00112 2.02203 R7 2.65375 -0.00018 0.00000 -0.00067 -0.00075 2.65300 R8 7.65698 -0.00001 0.00000 -0.02389 -0.02534 7.63164 R9 2.02023 -0.00001 0.00000 0.00188 0.00275 2.02298 R10 2.65344 -0.00018 0.00000 -0.00029 -0.00031 2.65313 R11 6.25990 0.00004 0.00000 0.06340 0.06475 6.32465 R12 7.54871 -0.00012 0.00000 0.10697 0.10645 7.65516 R13 5.90922 -0.00019 0.00000 -0.05998 -0.06005 5.84917 R14 7.72986 -0.00009 0.00000 -0.20593 -0.20516 7.52470 R15 2.76826 -0.00015 0.00000 -0.00093 -0.00091 2.76735 R16 2.53679 -0.00002 0.00000 -0.00026 -0.00025 2.53654 R17 2.05531 -0.00006 0.00000 -0.00014 -0.00014 2.05517 R18 2.53721 -0.00044 0.00000 -0.00090 -0.00089 2.53632 R19 2.05578 -0.00005 0.00000 0.00006 0.00006 2.05584 R20 2.83689 0.00009 0.00000 -0.00092 -0.00102 2.83588 R21 2.05475 0.00001 0.00000 0.00008 0.00008 2.05483 R22 2.90988 0.00032 0.00000 0.00042 -0.00052 2.90936 R23 2.09386 -0.00024 0.00000 -0.00068 -0.00112 2.09275 R24 2.10250 0.00002 0.00000 -0.00010 -0.00010 2.10240 R25 2.83727 -0.00001 0.00000 -0.00063 -0.00064 2.83663 R26 2.10002 0.00029 0.00000 -0.00050 -0.00106 2.09897 R27 2.09383 0.00005 0.00000 -0.00001 -0.00001 2.09382 R28 2.05482 0.00003 0.00000 0.00005 0.00005 2.05487 A1 2.03244 -0.00001 0.00000 -0.00002 -0.00001 2.03242 A2 1.89267 0.00004 0.00000 -0.00051 -0.00066 1.89201 A3 1.89225 -0.00004 0.00000 -0.00037 -0.00042 1.89183 A4 1.89203 0.00002 0.00000 -0.00001 0.00008 1.89211 A5 1.89250 0.00002 0.00000 0.00009 0.00008 1.89258 A6 1.85410 -0.00002 0.00000 0.00092 0.00106 1.85516 A7 2.38110 -0.00008 0.00000 -0.00133 -0.00133 2.37977 A8 1.92841 0.00048 0.00000 0.00377 0.00390 1.93231 A9 1.67492 -0.00003 0.00000 -0.05558 -0.05638 1.61853 A10 1.97366 -0.00040 0.00000 -0.00244 -0.00258 1.97108 A11 2.67851 -0.00045 0.00000 0.05216 0.05283 2.73134 A12 2.38220 0.00008 0.00000 -0.00178 -0.00177 2.38043 A13 1.93082 -0.00002 0.00000 -0.00163 -0.00180 1.92902 A14 1.97013 -0.00005 0.00000 0.00336 0.00351 1.97364 A15 1.79858 0.00008 0.00000 -0.06763 -0.06816 1.73042 A16 0.56188 0.00004 0.00000 -0.00954 -0.00945 0.55243 A17 2.29032 0.00006 0.00000 0.02967 0.02798 2.31830 A18 2.50330 0.00005 0.00000 0.08543 0.08577 2.58907 A19 0.54573 -0.00001 0.00000 0.02078 0.02055 0.56628 A20 1.85514 -0.00010 0.00000 -0.00019 -0.00017 1.85497 A21 1.85629 -0.00034 0.00000 -0.00288 -0.00300 1.85329 A22 2.10451 0.00008 0.00000 0.00039 0.00029 2.10480 A23 2.04158 -0.00008 0.00000 -0.00052 -0.00046 2.04111 A24 2.13703 -0.00001 0.00000 0.00013 0.00018 2.13720 A25 2.10480 0.00006 0.00000 0.00034 0.00049 2.10529 A26 2.04163 -0.00002 0.00000 0.00010 0.00002 2.04165 A27 2.13675 -0.00004 0.00000 -0.00044 -0.00051 2.13624 A28 1.23154 -0.00007 0.00000 0.00916 0.00832 1.23986 A29 1.98930 -0.00001 0.00000 -0.06397 -0.06347 1.92583 A30 1.54992 0.00003 0.00000 0.04711 0.04774 1.59765 A31 2.12884 0.00003 0.00000 -0.00036 -0.00047 2.12837 A32 2.13655 -0.00007 0.00000 -0.00061 -0.00122 2.13532 A33 2.01720 0.00004 0.00000 0.00106 0.00179 2.01898 A34 1.98038 -0.00002 0.00000 0.00151 0.00156 1.98194 A35 1.92781 0.00002 0.00000 -0.00212 -0.00196 1.92584 A36 1.88261 -0.00001 0.00000 -0.00003 -0.00025 1.88235 A37 1.91078 -0.00004 0.00000 -0.00089 -0.00153 1.90925 A38 1.91141 0.00006 0.00000 0.00027 0.00058 1.91199 A39 1.84578 0.00000 0.00000 0.00129 0.00167 1.84745 A40 1.98076 -0.00015 0.00000 -0.00058 -0.00014 1.98063 A41 1.91327 0.00007 0.00000 0.00063 -0.00007 1.91320 A42 1.90807 0.00007 0.00000 0.00089 0.00112 1.90919 A43 1.88925 0.00000 0.00000 -0.00066 -0.00058 1.88867 A44 1.92264 0.00004 0.00000 0.00009 -0.00001 1.92264 A45 1.84484 -0.00001 0.00000 -0.00037 -0.00036 1.84447 A46 0.96647 0.00000 0.00000 0.01153 0.01180 0.97828 A47 1.86553 0.00001 0.00000 0.00620 0.00567 1.87120 A48 1.86945 0.00004 0.00000 -0.01444 -0.01430 1.85515 A49 0.98619 0.00002 0.00000 0.00476 0.00478 0.99097 A50 2.04859 -0.00004 0.00000 0.02061 0.01991 2.06850 A51 1.67946 0.00007 0.00000 -0.01998 -0.01932 1.66014 A52 2.12947 -0.00001 0.00000 0.00031 0.00011 2.12958 A53 2.13446 0.00010 0.00000 0.00227 0.00257 2.13703 A54 2.01892 -0.00008 0.00000 -0.00254 -0.00265 2.01627 A55 1.33562 -0.00002 0.00000 0.00529 0.00409 1.33971 A56 1.63952 -0.00001 0.00000 -0.00130 -0.00113 1.63839 D1 2.03201 -0.00002 0.00000 -0.00012 -0.00014 2.03187 D2 -2.02960 0.00000 0.00000 -0.00049 -0.00055 -2.03014 D3 0.00120 0.00002 0.00000 0.00008 0.00013 0.00132 D4 -2.03558 0.00000 0.00000 -0.00030 -0.00044 -2.03602 D5 2.02599 0.00003 0.00000 -0.00009 -0.00019 2.02580 D6 -0.00449 0.00001 0.00000 -0.00059 -0.00087 -0.00536 D7 -0.00840 -0.00004 0.00000 -0.00581 -0.00731 -0.01571 D8 -3.14039 -0.00002 0.00000 0.00039 -0.00026 -3.14065 D9 3.12614 0.00003 0.00000 -0.00713 -0.00839 3.11776 D10 -0.00585 0.00005 0.00000 -0.00092 -0.00134 -0.00719 D11 -0.05138 -0.00002 0.00000 -0.00053 -0.00161 -0.05299 D12 3.09981 0.00000 0.00000 0.00568 0.00544 3.10525 D13 -0.47846 -0.00006 0.00000 0.04504 0.04314 -0.43532 D14 2.67032 -0.00013 0.00000 0.04636 0.04421 2.71453 D15 0.00640 -0.00003 0.00000 0.00094 0.00137 0.00776 D16 -3.14048 0.00001 0.00000 -0.00005 0.00056 -3.13992 D17 -3.05513 0.00000 0.00000 -0.00494 -0.00563 -3.06076 D18 1.50377 -0.00010 0.00000 0.04835 0.04721 1.55098 D19 -0.54903 -0.00008 0.00000 0.05204 0.05064 -0.49839 D20 -2.72297 -0.00001 0.00000 0.05985 0.05879 -2.66418 D21 -1.71322 -0.00012 0.00000 0.05443 0.05420 -1.65903 D22 2.51716 -0.00010 0.00000 0.05812 0.05762 2.57478 D23 0.34322 -0.00003 0.00000 0.06594 0.06578 0.40900 D24 -0.42659 -0.00004 0.00000 -0.08850 -0.08842 -0.51501 D25 0.33129 0.00000 0.00000 -0.03554 -0.03577 0.29552 D26 2.70525 -0.00006 0.00000 -0.09482 -0.09562 2.60963 D27 -2.82005 -0.00002 0.00000 -0.04187 -0.04297 -2.86302 D28 0.00276 -0.00004 0.00000 0.00049 0.00072 0.00347 D29 -3.13166 -0.00003 0.00000 0.00515 0.00602 -3.12564 D30 2.22957 0.00002 0.00000 -0.01425 -0.01387 2.21570 D31 0.27642 0.00002 0.00000 -0.00561 -0.00558 0.27084 D32 -1.87352 0.00008 0.00000 0.00161 0.00192 -1.87160 D33 2.16601 -0.00001 0.00000 0.01860 0.01948 2.18549 D34 -0.33440 0.00002 0.00000 0.01060 0.01033 -0.32407 D35 -0.27368 0.00005 0.00000 0.10561 0.10651 -0.16717 D36 1.77243 0.00006 0.00000 0.11887 0.11973 1.89216 D37 -2.45823 0.00011 0.00000 0.12981 0.12988 -2.32835 D38 -2.50597 0.00002 0.00000 -0.01440 -0.01484 -2.52081 D39 -0.45986 0.00004 0.00000 -0.00114 -0.00162 -0.46148 D40 1.59267 0.00009 0.00000 0.00981 0.00852 1.60119 D41 -0.88158 0.00002 0.00000 0.06808 0.06823 -0.81334 D42 0.60040 0.00006 0.00000 0.02019 0.01982 0.62022 D43 -0.18346 -0.00004 0.00000 0.00121 0.00173 -0.18174 D44 2.96083 -0.00003 0.00000 0.00035 0.00038 2.96120 D45 2.94599 -0.00004 0.00000 0.00123 0.00193 2.94791 D46 -0.19291 -0.00003 0.00000 0.00037 0.00058 -0.19233 D47 -1.57730 -0.00004 0.00000 -0.01659 -0.01610 -1.59339 D48 -1.83147 0.00001 0.00000 -0.02975 -0.02886 -1.86033 D49 -0.02183 -0.00002 0.00000 -0.00098 -0.00099 -0.02282 D50 -3.13465 -0.00003 0.00000 -0.00256 -0.00232 -3.13697 D51 1.57712 -0.00004 0.00000 -0.01661 -0.01630 1.56082 D52 1.32295 0.00001 0.00000 -0.02977 -0.02906 1.29388 D53 3.13259 -0.00002 0.00000 -0.00100 -0.00120 3.13139 D54 0.01977 -0.00003 0.00000 -0.00257 -0.00253 0.01724 D55 1.83344 -0.00004 0.00000 -0.07032 -0.07064 1.76281 D56 -0.02921 0.00001 0.00000 0.00091 0.00050 -0.02871 D57 -3.13195 -0.00002 0.00000 -0.00205 -0.00265 -3.13460 D58 -1.31099 -0.00006 0.00000 -0.06941 -0.06921 -1.38021 D59 3.10954 0.00000 0.00000 0.00182 0.00193 3.11146 D60 0.00680 -0.00004 0.00000 -0.00114 -0.00123 0.00557 D61 -1.01544 0.00009 0.00000 0.02203 0.02293 -0.99251 D62 1.13765 0.00005 0.00000 0.02034 0.02056 1.15821 D63 -3.13611 0.00004 0.00000 0.02074 0.02137 -3.11474 D64 0.40306 0.00001 0.00000 -0.00286 -0.00292 0.40014 D65 2.55614 -0.00004 0.00000 -0.00454 -0.00529 2.55085 D66 -1.71761 -0.00004 0.00000 -0.00415 -0.00448 -1.72209 D67 -2.77490 0.00004 0.00000 -0.00012 -0.00002 -2.77492 D68 -0.62182 0.00000 0.00000 -0.00181 -0.00239 -0.62420 D69 1.38762 -0.00001 0.00000 -0.00142 -0.00158 1.38604 D70 -0.55755 0.00001 0.00000 0.00310 0.00345 -0.55410 D71 1.55704 -0.00004 0.00000 0.00231 0.00256 1.55960 D72 -2.71143 0.00001 0.00000 0.00272 0.00271 -2.70872 D73 -2.71993 0.00003 0.00000 0.00546 0.00605 -2.71388 D74 -0.60535 -0.00002 0.00000 0.00467 0.00517 -0.60018 D75 1.40937 0.00004 0.00000 0.00507 0.00532 1.41469 D76 1.54693 0.00003 0.00000 0.00426 0.00458 1.55151 D77 -2.62167 -0.00003 0.00000 0.00347 0.00369 -2.61798 D78 -0.60696 0.00003 0.00000 0.00388 0.00385 -0.60311 D79 -0.71013 -0.00001 0.00000 -0.04564 -0.04574 -0.75587 D80 1.48280 -0.00005 0.00000 -0.04584 -0.04622 1.43658 D81 -2.74259 0.00000 0.00000 -0.04526 -0.04539 -2.78798 D82 1.43106 0.00001 0.00000 0.01540 0.01507 1.44613 D83 1.54525 0.00000 0.00000 0.01361 0.01287 1.55812 D84 0.39605 0.00000 0.00000 -0.00159 -0.00194 0.39411 D85 -2.77253 0.00001 0.00000 -0.00003 -0.00062 -2.77315 D86 -0.69695 0.00002 0.00000 0.01545 0.01566 -0.68129 D87 -0.58276 0.00002 0.00000 0.01366 0.01346 -0.56930 D88 -1.73196 0.00001 0.00000 -0.00153 -0.00135 -1.73331 D89 1.38264 0.00003 0.00000 0.00002 -0.00003 1.38262 D90 -2.70625 0.00001 0.00000 0.01622 0.01643 -2.68982 D91 -2.59206 0.00001 0.00000 0.01443 0.01423 -2.57783 D92 2.54193 0.00001 0.00000 -0.00077 -0.00058 2.54135 D93 -0.62665 0.00002 0.00000 0.00079 0.00074 -0.62591 D94 -1.75060 0.00015 0.00000 -0.01505 -0.01468 -1.76529 D95 0.41832 0.00001 0.00000 -0.01580 -0.01528 0.40304 D96 2.47797 0.00005 0.00000 -0.01621 -0.01576 2.46221 Item Value Threshold Converged? Maximum Force 0.000900 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.236036 0.001800 NO RMS Displacement 0.039917 0.001200 NO Predicted change in Energy=-1.992447D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.945428 -0.135030 -0.410257 2 6 0 1.879614 0.694453 0.122193 3 6 0 1.681055 -0.443435 -0.567446 4 1 0 4.528682 -0.691711 0.334111 5 1 0 1.263491 1.436882 0.584916 6 1 0 0.836678 -1.017529 -0.889071 7 1 0 4.505235 0.284389 -1.255776 8 8 0 2.908725 -1.016315 -0.935923 9 8 0 3.251654 0.953228 0.268819 10 6 0 -1.374634 0.687887 1.333157 11 6 0 -1.250819 -0.762672 1.174822 12 6 0 -2.002233 -1.419050 0.277081 13 6 0 -3.019591 -0.715675 -0.572798 14 6 0 -2.746064 0.790091 -0.740504 15 6 0 -2.080641 1.413551 0.451866 16 1 0 -0.881951 1.133503 2.194236 17 1 0 -0.530732 -1.269209 1.813904 18 1 0 -1.937780 -2.495909 0.140716 19 1 0 -3.082561 -1.191356 -1.570883 20 1 0 -2.096348 0.954725 -1.626211 21 1 0 -2.188700 2.492119 0.538063 22 1 0 -3.696379 1.313827 -0.964718 23 1 0 -4.017112 -0.862735 -0.102609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288915 0.000000 3 C 2.290678 1.345295 0.000000 4 H 1.097344 2.997320 2.997237 0.000000 5 H 3.264056 1.070010 2.244525 3.905802 0.000000 6 H 3.266863 2.245273 1.070513 3.902977 2.894640 7 H 1.097360 2.993466 2.996585 1.865761 3.901960 8 O 1.458677 2.259515 1.403974 2.083894 3.322337 9 O 1.458345 1.403908 2.262032 2.083479 2.070419 10 C 5.658599 3.472262 3.772189 6.144146 2.842633 11 C 5.468765 3.609827 3.425389 5.840759 3.392312 12 C 6.123382 4.422626 3.902776 6.571540 4.349260 13 C 6.991070 5.145259 4.708526 7.602598 4.931389 14 C 6.763207 4.706409 4.599012 7.501497 4.272190 15 C 6.281310 4.038490 4.317146 6.937517 3.346859 16 H 5.629933 3.480283 4.084436 6.005533 2.699050 17 H 5.125355 3.539439 3.353316 5.302921 3.471682 18 H 6.363132 4.975063 4.220202 6.716224 5.090412 19 H 7.201076 5.571890 4.925272 7.861913 5.517543 20 H 6.258527 4.351199 4.164685 7.102439 4.050935 21 H 6.740085 4.467184 4.981429 7.436504 3.610172 22 H 7.797681 5.714604 5.671207 8.565091 5.197771 23 H 8.001640 6.103011 5.732450 8.558655 5.800491 6 7 8 9 10 6 H 0.000000 7 H 3.909958 0.000000 8 O 2.072577 2.083982 0.000000 9 O 3.325162 2.084035 2.334117 0.000000 10 C 3.568843 6.437254 5.138112 4.754552 0.000000 11 C 2.946566 6.335321 4.671337 4.902797 1.464419 12 C 3.095246 6.899166 5.074553 5.764642 2.438926 13 C 3.880974 7.621653 5.947031 6.543858 2.882454 14 C 4.015669 7.287151 5.939523 6.084239 2.488239 15 C 4.027283 6.896724 5.720488 5.355257 1.342277 16 H 4.133692 6.453321 5.365523 4.563598 1.087551 17 H 3.039610 6.098981 4.410824 4.651125 2.184837 18 H 3.308124 7.154906 5.180440 6.232430 3.446100 19 H 3.981899 7.736392 6.027381 6.935851 3.857723 20 H 3.610513 6.645861 5.423307 5.673823 3.057766 21 H 4.848428 7.273286 6.361249 5.660224 2.133104 22 H 5.097995 8.271090 7.004127 7.065891 3.326039 23 H 4.919529 8.676179 6.977479 7.501376 3.383570 11 12 13 14 15 11 C 0.000000 12 C 1.342160 0.000000 13 C 2.486954 1.500683 0.000000 14 C 2.883626 2.543435 1.539569 0.000000 15 C 2.438691 2.839071 2.542670 1.501078 0.000000 16 H 2.184205 3.383200 3.955433 3.493644 2.133340 17 H 1.087901 2.132977 3.492444 3.958965 3.384459 18 H 2.131994 1.087371 2.201965 3.496807 3.924423 19 H 3.328355 2.152655 1.107434 2.174602 3.446868 20 H 3.392662 3.044040 2.179975 1.110726 2.128185 21 H 3.446556 3.924299 3.494902 2.200520 1.087390 22 H 3.856196 3.446855 2.174976 1.108003 2.151108 23 H 3.048642 2.124473 1.112543 2.180437 3.039546 16 17 18 19 20 16 H 0.000000 17 H 2.457852 0.000000 18 H 4.301669 2.506817 0.000000 19 H 4.942042 4.239655 2.437612 0.000000 20 H 4.012797 4.385364 3.879954 2.362486 0.000000 21 H 2.509251 4.303977 5.010117 4.337584 2.656349 22 H 4.234680 4.941066 4.339210 2.649557 1.768227 23 H 4.369176 3.999135 2.655200 1.771216 3.051861 21 22 23 21 H 0.000000 22 H 2.433069 0.000000 23 H 3.874093 2.362948 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.815917 -0.179644 -0.114457 2 6 0 1.717562 0.732442 -0.050117 3 6 0 1.567123 -0.585599 -0.273623 4 1 0 4.353175 -0.402026 0.816168 5 1 0 1.070726 1.576998 0.064984 6 1 0 0.746851 -1.260896 -0.404485 7 1 0 4.426329 -0.091379 -1.022094 8 8 0 2.817712 -1.221192 -0.330102 9 8 0 3.076655 1.064283 0.066955 10 6 0 -1.606492 1.090558 0.887443 11 6 0 -1.467517 -0.310245 1.291122 12 6 0 -2.158394 -1.274494 0.663183 13 6 0 -3.122788 -0.967246 -0.444784 14 6 0 -2.844870 0.373730 -1.148217 15 6 0 -2.258260 1.415168 -0.240181 16 1 0 -1.170732 1.838686 1.545611 17 1 0 -0.787252 -0.521752 2.113335 18 1 0 -2.081445 -2.322188 0.943880 19 1 0 -3.120945 -1.782791 -1.193980 20 1 0 -2.141243 0.213171 -1.992516 21 1 0 -2.375572 2.444531 -0.570435 22 1 0 -3.781118 0.749900 -1.606047 23 1 0 -4.147403 -0.954994 -0.011464 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2621962 0.4684180 0.4381834 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 341.3996963748 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.010772 0.000659 0.002747 Ang= 1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.589829865568E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9984 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 -0.000043136 -0.000086232 -0.000016366 2 6 -0.000785821 -0.000056559 0.000550625 3 6 0.000002695 0.000094513 0.000568648 4 1 0.000000228 0.000017987 -0.000002148 5 1 0.000210781 -0.000368280 -0.000323431 6 1 0.000352449 0.000549785 -0.000103589 7 1 -0.000035506 -0.000040304 -0.000020803 8 8 0.000043962 0.000055088 0.000069485 9 8 -0.000135147 -0.000199286 -0.000659373 10 6 -0.000001547 0.000160969 0.000066633 11 6 0.000362548 -0.000090880 0.000075366 12 6 0.000463824 -0.000235510 0.000114753 13 6 -0.000387546 -0.000420424 -0.000212747 14 6 -0.000220555 0.000327520 0.000009314 15 6 0.000049030 0.000259812 0.000211900 16 1 -0.000026300 0.000011866 0.000004694 17 1 -0.000017294 0.000003111 0.000041955 18 1 -0.000095355 -0.000042170 0.000049111 19 1 -0.000131406 -0.000095446 -0.000087532 20 1 0.000482261 0.000180892 -0.000426088 21 1 0.000070011 0.000019057 0.000152254 22 1 -0.000086245 -0.000037261 -0.000002627 23 1 -0.000071929 -0.000008248 -0.000060036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000785821 RMS 0.000244937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000592630 RMS 0.000131645 Search for a saddle point. Step number 121 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 120 121 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00008 0.00000 0.00027 0.00074 0.00193 Eigenvalues --- 0.00515 0.00593 0.00749 0.00884 0.01055 Eigenvalues --- 0.01431 0.01479 0.01543 0.01644 0.01880 Eigenvalues --- 0.02132 0.02265 0.02395 0.02638 0.02877 Eigenvalues --- 0.03076 0.03397 0.03791 0.03950 0.04474 Eigenvalues --- 0.04849 0.05552 0.05643 0.05673 0.05784 Eigenvalues --- 0.06336 0.07248 0.08476 0.08641 0.08887 Eigenvalues --- 0.09948 0.10202 0.11216 0.12937 0.18596 Eigenvalues --- 0.20267 0.21582 0.22237 0.22889 0.23533 Eigenvalues --- 0.23919 0.25060 0.25259 0.26210 0.26479 Eigenvalues --- 0.26586 0.27587 0.28406 0.29115 0.30234 Eigenvalues --- 0.31563 0.32244 0.32722 0.39275 0.42109 Eigenvalues --- 0.57762 0.58825 0.67512 Eigenvectors required to have negative eigenvalues: R14 R8 D37 D36 R13 1 -0.61302 -0.24388 0.23334 0.22903 -0.21145 D35 D55 A29 D58 D26 1 0.18321 -0.16840 -0.16678 -0.16396 -0.15946 RFO step: Lambda0=7.725807597D-05 Lambda=-1.24916228D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.401 Iteration 1 RMS(Cart)= 0.03861577 RMS(Int)= 0.00246838 Iteration 2 RMS(Cart)= 0.00250011 RMS(Int)= 0.00063895 Iteration 3 RMS(Cart)= 0.00001070 RMS(Int)= 0.00063890 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07368 -0.00001 0.00000 0.00001 0.00001 2.07369 R2 2.07371 -0.00002 0.00000 0.00000 0.00000 2.07371 R3 2.75650 -0.00032 0.00000 0.00017 0.00037 2.75687 R4 2.75587 -0.00009 0.00000 0.00054 0.00074 2.75661 R5 2.54224 -0.00051 0.00000 -0.00124 -0.00083 2.54141 R6 2.02203 -0.00041 0.00000 -0.00070 0.00090 2.02293 R7 2.65300 -0.00010 0.00000 -0.00042 -0.00051 2.65249 R8 7.63164 -0.00027 0.00000 -0.00555 -0.00682 7.62482 R9 2.02298 -0.00051 0.00000 -0.00105 -0.00050 2.02248 R10 2.65313 -0.00003 0.00000 0.00013 0.00004 2.65317 R11 6.32465 0.00007 0.00000 -0.10381 -0.10191 6.22274 R12 7.65516 -0.00013 0.00000 -0.20389 -0.20467 7.45049 R13 5.84917 -0.00019 0.00000 0.02469 0.02369 5.87286 R14 7.52470 0.00016 0.00000 0.09628 0.09717 7.62187 R15 2.76735 0.00020 0.00000 -0.00044 -0.00057 2.76678 R16 2.53654 0.00010 0.00000 0.00003 -0.00019 2.53634 R17 2.05517 0.00000 0.00000 0.00009 0.00009 2.05527 R18 2.53632 0.00026 0.00000 -0.00045 -0.00029 2.53603 R19 2.05584 0.00001 0.00000 -0.00008 -0.00008 2.05576 R20 2.83588 0.00045 0.00000 0.00002 -0.00007 2.83581 R21 2.05483 0.00003 0.00000 0.00003 0.00003 2.05486 R22 2.90936 0.00059 0.00000 0.00139 0.00050 2.90986 R23 2.09275 0.00008 0.00000 -0.00167 -0.00138 2.09137 R24 2.10240 0.00004 0.00000 -0.00003 -0.00003 2.10238 R25 2.83663 0.00045 0.00000 0.00026 0.00055 2.83718 R26 2.09897 0.00059 0.00000 0.00183 0.00117 2.10014 R27 2.09382 0.00006 0.00000 -0.00006 -0.00006 2.09376 R28 2.05487 0.00002 0.00000 0.00007 0.00007 2.05494 A1 2.03242 0.00001 0.00000 0.00000 0.00000 2.03243 A2 1.89201 0.00007 0.00000 0.00022 0.00004 1.89204 A3 1.89183 0.00003 0.00000 -0.00015 -0.00017 1.89166 A4 1.89211 -0.00002 0.00000 -0.00019 -0.00009 1.89202 A5 1.89258 0.00007 0.00000 -0.00002 -0.00009 1.89249 A6 1.85516 -0.00017 0.00000 0.00016 0.00036 1.85552 A7 2.37977 0.00011 0.00000 -0.00049 -0.00038 2.37939 A8 1.93231 -0.00026 0.00000 0.00048 0.00056 1.93287 A9 1.61853 0.00004 0.00000 0.05833 0.05735 1.67588 A10 1.97108 0.00015 0.00000 0.00002 -0.00017 1.97091 A11 2.73134 0.00021 0.00000 -0.05899 -0.05807 2.67328 A12 2.38043 0.00012 0.00000 -0.00069 -0.00155 2.37888 A13 1.92902 0.00024 0.00000 0.00040 0.00044 1.92946 A14 1.97364 -0.00035 0.00000 0.00037 0.00116 1.97480 A15 1.73042 -0.00010 0.00000 0.06687 0.06619 1.79661 A16 0.55243 0.00014 0.00000 0.01759 0.01784 0.57027 A17 2.31830 0.00003 0.00000 -0.02265 -0.02308 2.29523 A18 2.58907 0.00008 0.00000 -0.08294 -0.08270 2.50637 A19 0.56628 0.00006 0.00000 -0.01034 -0.01039 0.55589 A20 1.85497 -0.00003 0.00000 -0.00056 -0.00071 1.85426 A21 1.85329 0.00022 0.00000 -0.00047 -0.00064 1.85265 A22 2.10480 0.00012 0.00000 0.00082 0.00050 2.10530 A23 2.04111 -0.00004 0.00000 -0.00028 -0.00012 2.04100 A24 2.13720 -0.00008 0.00000 -0.00054 -0.00039 2.13681 A25 2.10529 -0.00002 0.00000 -0.00037 0.00001 2.10530 A26 2.04165 -0.00001 0.00000 0.00003 -0.00016 2.04150 A27 2.13624 0.00003 0.00000 0.00033 0.00014 2.13638 A28 1.23986 -0.00004 0.00000 0.00848 0.00733 1.24719 A29 1.92583 -0.00003 0.00000 0.04394 0.04414 1.96997 A30 1.59765 0.00008 0.00000 -0.04831 -0.04755 1.55010 A31 2.12837 0.00006 0.00000 0.00042 0.00030 2.12867 A32 2.13532 0.00001 0.00000 0.00017 -0.00013 2.13520 A33 2.01898 -0.00008 0.00000 -0.00063 -0.00021 2.01878 A34 1.98194 -0.00012 0.00000 0.00008 0.00001 1.98195 A35 1.92584 0.00001 0.00000 -0.00041 -0.00005 1.92579 A36 1.88235 0.00006 0.00000 0.00028 -0.00002 1.88233 A37 1.90925 0.00007 0.00000 0.00075 -0.00006 1.90919 A38 1.91199 0.00002 0.00000 -0.00012 0.00026 1.91226 A39 1.84745 -0.00003 0.00000 -0.00065 -0.00015 1.84729 A40 1.98063 -0.00002 0.00000 -0.00046 0.00003 1.98065 A41 1.91320 -0.00001 0.00000 0.00065 -0.00008 1.91312 A42 1.90919 0.00000 0.00000 -0.00043 -0.00021 1.90898 A43 1.88867 -0.00001 0.00000 -0.00046 -0.00037 1.88830 A44 1.92264 0.00003 0.00000 0.00038 0.00032 1.92295 A45 1.84447 0.00001 0.00000 0.00039 0.00034 1.84481 A46 0.97828 -0.00002 0.00000 0.00415 0.00471 0.98299 A47 1.87120 -0.00012 0.00000 -0.02112 -0.02171 1.84949 A48 1.85515 0.00003 0.00000 0.01790 0.01797 1.87312 A49 0.99097 -0.00001 0.00000 0.01227 0.01264 1.00360 A50 2.06850 -0.00016 0.00000 -0.03597 -0.03686 2.03164 A51 1.66014 0.00005 0.00000 0.02113 0.02180 1.68195 A52 2.12958 -0.00002 0.00000 -0.00037 -0.00041 2.12917 A53 2.13703 -0.00005 0.00000 0.00034 0.00040 2.13743 A54 2.01627 0.00007 0.00000 0.00005 0.00003 2.01630 A55 1.33971 -0.00004 0.00000 0.01139 0.01007 1.34978 A56 1.63839 0.00000 0.00000 0.01387 0.01412 1.65251 D1 2.03187 -0.00002 0.00000 -0.00004 -0.00010 2.03177 D2 -2.03014 0.00001 0.00000 -0.00002 -0.00013 -2.03028 D3 0.00132 -0.00001 0.00000 -0.00006 -0.00010 0.00122 D4 -2.03602 0.00002 0.00000 0.00068 0.00049 -2.03553 D5 2.02580 -0.00006 0.00000 0.00079 0.00067 2.02646 D6 -0.00536 0.00003 0.00000 0.00094 0.00064 -0.00472 D7 -0.01571 -0.00002 0.00000 0.00683 0.00509 -0.01062 D8 -3.14065 -0.00003 0.00000 0.00017 -0.00057 -3.14122 D9 3.11776 0.00004 0.00000 0.00823 0.00661 3.12437 D10 -0.00719 0.00004 0.00000 0.00158 0.00095 -0.00624 D11 -0.05299 0.00003 0.00000 0.00354 0.00228 -0.05071 D12 3.10525 0.00003 0.00000 -0.00312 -0.00338 3.10187 D13 -0.43532 -0.00006 0.00000 -0.04623 -0.04823 -0.48355 D14 2.71453 -0.00012 0.00000 -0.04766 -0.04978 2.66475 D15 0.00776 -0.00004 0.00000 -0.00155 -0.00098 0.00678 D16 -3.13992 0.00001 0.00000 -0.00051 0.00016 -3.13977 D17 -3.06076 0.00002 0.00000 0.00009 -0.00022 -3.06098 D18 1.55098 -0.00002 0.00000 -0.04951 -0.05063 1.50036 D19 -0.49839 -0.00007 0.00000 -0.06169 -0.06308 -0.56147 D20 -2.66418 -0.00010 0.00000 -0.06010 -0.06096 -2.72514 D21 -1.65903 -0.00009 0.00000 -0.05123 -0.05163 -1.71066 D22 2.57478 -0.00013 0.00000 -0.06341 -0.06409 2.51070 D23 0.40900 -0.00017 0.00000 -0.06182 -0.06197 0.34703 D24 -0.51501 -0.00012 0.00000 0.08636 0.08695 -0.42806 D25 0.29552 0.00000 0.00000 0.05757 0.05611 0.35163 D26 2.60963 -0.00012 0.00000 0.09313 0.09271 2.70234 D27 -2.86302 0.00001 0.00000 0.06434 0.06187 -2.80115 D28 0.00347 -0.00002 0.00000 -0.00091 -0.00051 0.00296 D29 -3.12564 -0.00002 0.00000 -0.00589 -0.00473 -3.13037 D30 2.21570 0.00007 0.00000 0.02111 0.02134 2.23704 D31 0.27084 0.00002 0.00000 -0.00008 0.00013 0.27097 D32 -1.87160 -0.00002 0.00000 0.00140 0.00192 -1.86968 D33 2.18549 -0.00012 0.00000 -0.02204 -0.02078 2.16472 D34 -0.32407 -0.00001 0.00000 -0.00653 -0.00690 -0.33097 D35 -0.16717 0.00007 0.00000 -0.11165 -0.11171 -0.27888 D36 1.89216 0.00013 0.00000 -0.11763 -0.11714 1.77502 D37 -2.32835 0.00008 0.00000 -0.12927 -0.12936 -2.45771 D38 -2.52081 -0.00003 0.00000 0.01239 0.01202 -2.50878 D39 -0.46148 0.00004 0.00000 0.00641 0.00660 -0.45488 D40 1.60119 -0.00002 0.00000 -0.00523 -0.00562 1.59557 D41 -0.81334 0.00001 0.00000 -0.09374 -0.09270 -0.90604 D42 0.62022 0.00005 0.00000 -0.02218 -0.02269 0.59753 D43 -0.18174 0.00000 0.00000 0.00002 0.00053 -0.18121 D44 2.96120 0.00000 0.00000 0.00208 0.00197 2.96318 D45 2.94791 0.00004 0.00000 -0.00065 0.00002 2.94793 D46 -0.19233 0.00004 0.00000 0.00140 0.00147 -0.19087 D47 -1.59339 0.00012 0.00000 0.02452 0.02495 -1.56844 D48 -1.86033 0.00016 0.00000 0.03892 0.03973 -1.82060 D49 -0.02282 -0.00004 0.00000 -0.00133 -0.00132 -0.02414 D50 -3.13697 0.00005 0.00000 -0.00251 -0.00235 -3.13932 D51 1.56082 0.00008 0.00000 0.02523 0.02548 1.58631 D52 1.29388 0.00012 0.00000 0.03963 0.04026 1.33414 D53 3.13139 -0.00009 0.00000 -0.00062 -0.00078 3.13061 D54 0.01724 0.00001 0.00000 -0.00180 -0.00182 0.01542 D55 1.76281 -0.00006 0.00000 0.05857 0.05770 1.82051 D56 -0.02871 0.00001 0.00000 0.00127 0.00096 -0.02775 D57 -3.13460 0.00001 0.00000 0.00301 0.00224 -3.13236 D58 -1.38021 -0.00006 0.00000 0.05640 0.05617 -1.32404 D59 3.11146 0.00001 0.00000 -0.00090 -0.00057 3.11089 D60 0.00557 0.00001 0.00000 0.00084 0.00071 0.00628 D61 -0.99251 0.00001 0.00000 -0.03665 -0.03570 -1.02820 D62 1.15821 0.00002 0.00000 -0.03591 -0.03581 1.12240 D63 -3.11474 0.00002 0.00000 -0.03675 -0.03602 3.13242 D64 0.40014 -0.00004 0.00000 -0.00139 -0.00163 0.39851 D65 2.55085 -0.00003 0.00000 -0.00065 -0.00174 2.54912 D66 -1.72209 -0.00003 0.00000 -0.00149 -0.00196 -1.72404 D67 -2.77492 -0.00004 0.00000 -0.00300 -0.00282 -2.77774 D68 -0.62420 -0.00002 0.00000 -0.00227 -0.00293 -0.62714 D69 1.38604 -0.00003 0.00000 -0.00310 -0.00315 1.38289 D70 -0.55410 0.00003 0.00000 0.00032 0.00087 -0.55323 D71 1.55960 0.00000 0.00000 -0.00012 0.00036 1.55995 D72 -2.70872 0.00000 0.00000 0.00048 0.00060 -2.70812 D73 -2.71388 0.00005 0.00000 0.00022 0.00098 -2.71290 D74 -0.60018 0.00002 0.00000 -0.00021 0.00046 -0.59972 D75 1.41469 0.00002 0.00000 0.00038 0.00070 1.41539 D76 1.55151 0.00004 0.00000 0.00065 0.00105 1.55255 D77 -2.61798 0.00001 0.00000 0.00021 0.00053 -2.61745 D78 -0.60311 0.00001 0.00000 0.00080 0.00077 -0.60234 D79 -0.75587 0.00002 0.00000 0.04078 0.04074 -0.71513 D80 1.43658 -0.00008 0.00000 0.04113 0.04068 1.47726 D81 -2.78798 -0.00003 0.00000 0.04102 0.04087 -2.74711 D82 1.44613 -0.00004 0.00000 -0.00558 -0.00581 1.44031 D83 1.55812 -0.00004 0.00000 -0.00019 -0.00102 1.55710 D84 0.39411 0.00005 0.00000 0.00100 0.00056 0.39466 D85 -2.77315 -0.00004 0.00000 0.00211 0.00153 -2.77162 D86 -0.68129 -0.00001 0.00000 -0.00578 -0.00546 -0.68675 D87 -0.56930 0.00000 0.00000 -0.00039 -0.00067 -0.56997 D88 -1.73331 0.00009 0.00000 0.00080 0.00091 -1.73240 D89 1.38262 -0.00001 0.00000 0.00191 0.00188 1.38450 D90 -2.68982 -0.00004 0.00000 -0.00619 -0.00583 -2.69565 D91 -2.57783 -0.00003 0.00000 -0.00080 -0.00104 -2.57886 D92 2.54135 0.00006 0.00000 0.00039 0.00054 2.54189 D93 -0.62591 -0.00004 0.00000 0.00150 0.00151 -0.62440 D94 -1.76529 0.00009 0.00000 0.01381 0.01422 -1.75106 D95 0.40304 0.00005 0.00000 0.01335 0.01396 0.41700 D96 2.46221 0.00009 0.00000 0.01376 0.01432 2.47653 Item Value Threshold Converged? Maximum Force 0.000593 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.239859 0.001800 NO RMS Displacement 0.038643 0.001200 NO Predicted change in Energy=-1.888787D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.955310 -0.107275 -0.409841 2 6 0 1.854760 0.655817 0.082573 3 6 0 1.707267 -0.522013 -0.549567 4 1 0 4.561345 -0.599775 0.361093 5 1 0 1.205418 1.392886 0.508045 6 1 0 0.888234 -1.144457 -0.844830 7 1 0 4.497423 0.293519 -1.275679 8 8 0 2.959127 -1.058687 -0.890207 9 8 0 3.213453 0.982481 0.214654 10 6 0 -1.381757 0.687202 1.347252 11 6 0 -1.255007 -0.760811 1.171660 12 6 0 -2.002964 -1.407490 0.264275 13 6 0 -3.018720 -0.695836 -0.580544 14 6 0 -2.747965 0.812775 -0.728440 15 6 0 -2.087201 1.422697 0.473850 16 1 0 -0.891894 1.123094 2.214955 17 1 0 -0.536572 -1.273852 1.807335 18 1 0 -1.937624 -2.482809 0.116523 19 1 0 -3.076733 -1.158804 -1.584083 20 1 0 -2.095272 0.989957 -1.610304 21 1 0 -2.199122 2.499688 0.574158 22 1 0 -3.698821 1.337002 -0.949034 23 1 0 -4.017670 -0.851281 -0.116154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288469 0.000000 3 C 2.290246 1.344857 0.000000 4 H 1.097349 2.996613 2.996850 0.000000 5 H 3.264186 1.070488 2.244379 3.905707 0.000000 6 H 3.266790 2.243933 1.070249 3.904187 2.892920 7 H 1.097359 2.993288 2.996215 1.865765 3.902253 8 O 1.458875 2.259524 1.403997 2.084095 3.322772 9 O 1.458737 1.403639 2.261887 2.083696 2.070439 10 C 5.674756 3.474974 3.821282 6.160299 2.809934 11 C 5.484128 3.586586 3.434343 5.874769 3.336538 12 C 6.135635 4.378617 3.900285 6.614524 4.265588 13 C 7.000903 5.100736 4.729284 7.638933 4.836438 14 C 6.773618 4.676265 4.654326 7.523855 4.182662 15 C 6.295527 4.034880 4.384890 6.950271 3.292931 16 H 5.647898 3.508491 4.135770 6.011897 2.717544 17 H 5.143324 3.523762 3.339919 5.341794 3.440084 18 H 6.375492 4.922835 4.192091 6.770690 5.005299 19 H 7.206538 5.512733 4.935827 7.901675 5.406010 20 H 6.265347 4.310480 4.227354 7.122093 3.942627 21 H 6.755852 4.480566 5.064910 7.440160 3.580540 22 H 7.807841 5.689507 5.730733 8.584747 5.116420 23 H 8.013002 6.065993 5.750754 8.595960 5.718965 6 7 8 9 10 6 H 0.000000 7 H 3.908920 0.000000 8 O 2.073166 2.084083 0.000000 9 O 3.324608 2.084307 2.334901 0.000000 10 C 3.648706 6.449768 5.186292 4.741933 0.000000 11 C 2.967642 6.339679 4.700952 4.891019 1.464117 12 C 3.107784 6.893469 5.106549 5.738068 2.438539 13 C 3.941497 7.612782 5.996850 6.503005 2.882506 14 C 4.131131 7.284556 6.008281 6.037941 2.488130 15 C 4.145166 6.906024 5.786479 5.325214 1.342175 16 H 4.203918 6.474369 5.406714 4.568900 1.087601 17 H 3.013435 6.107596 4.420740 4.657291 2.184433 18 H 3.271217 7.145352 5.198058 6.208982 3.445672 19 H 4.033319 7.718303 6.076438 6.883822 3.856606 20 H 3.747397 6.637819 5.501130 5.613652 3.057434 21 H 4.982477 7.289224 6.435365 5.632684 2.133275 22 H 5.216279 8.268855 7.076091 7.018503 3.326253 23 H 4.968381 8.669595 7.022669 7.467346 3.384749 11 12 13 14 15 11 C 0.000000 12 C 1.342007 0.000000 13 C 2.486991 1.500644 0.000000 14 C 2.883657 2.543637 1.539834 0.000000 15 C 2.438686 2.839186 2.543158 1.501371 0.000000 16 H 2.183898 3.382822 3.955592 3.493547 2.133065 17 H 1.087861 2.132885 3.492439 3.959095 3.384377 18 H 2.131798 1.087387 2.201805 3.497355 3.924670 19 H 3.327342 2.152035 1.106705 2.174244 3.446507 20 H 3.392722 3.044720 2.180610 1.111344 2.128621 21 H 3.446623 3.924353 3.495204 2.200833 1.087427 22 H 3.856215 3.446780 2.175029 1.107972 2.151572 23 H 3.049419 2.124415 1.112529 2.180855 3.040689 16 17 18 19 20 16 H 0.000000 17 H 2.457185 0.000000 18 H 4.301106 2.506666 0.000000 19 H 4.940979 4.238794 2.437749 0.000000 20 H 4.012288 4.385731 3.881609 2.362441 0.000000 21 H 2.509197 4.303998 5.010298 4.337369 2.657432 22 H 4.235023 4.941047 4.339146 2.649401 1.768922 23 H 4.370664 3.999553 2.653793 1.770522 3.052582 21 22 23 21 H 0.000000 22 H 2.433320 0.000000 23 H 3.874614 2.363035 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.826129 -0.120446 -0.125243 2 6 0 1.689944 0.697480 -0.055931 3 6 0 1.596600 -0.631230 -0.241552 4 1 0 4.384738 -0.291973 0.803578 5 1 0 1.006404 1.515140 0.044802 6 1 0 0.805277 -1.344100 -0.346711 7 1 0 4.420303 -0.030385 -1.043416 8 8 0 2.873652 -1.211866 -0.298179 9 8 0 3.033522 1.094011 0.032181 10 6 0 -1.623379 1.063353 0.925631 11 6 0 -1.470594 -0.349601 1.277567 12 6 0 -2.150212 -1.296993 0.613074 13 6 0 -3.114952 -0.959553 -0.485718 14 6 0 -2.850315 0.409974 -1.137986 15 6 0 -2.276853 1.423273 -0.190104 16 1 0 -1.196509 1.791065 1.611993 17 1 0 -0.790671 -0.584000 2.093779 18 1 0 -2.064324 -2.353290 0.856527 19 1 0 -3.101672 -1.745998 -1.264257 20 1 0 -2.142479 0.288696 -1.986129 21 1 0 -2.406092 2.463012 -0.481202 22 1 0 -3.789742 0.792457 -1.583840 23 1 0 -4.140837 -0.975321 -0.055564 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2591094 0.4674980 0.4364800 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 341.2576754847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009379 0.000442 -0.003019 Ang= -1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.589972712310E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9984 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 -0.000014502 -0.000056158 0.000020214 2 6 -0.000879061 0.000631360 0.000810395 3 6 -0.000218416 -0.000180768 0.000194616 4 1 -0.000020754 0.000013529 -0.000016549 5 1 0.000233831 -0.000455635 -0.000300826 6 1 0.000391554 0.000386590 -0.000100006 7 1 -0.000048082 -0.000035204 -0.000001857 8 8 0.000122495 0.000209132 0.000164009 9 8 0.000036577 -0.000534334 -0.000726536 10 6 0.000076176 0.000368281 0.000208928 11 6 0.000448560 -0.000168009 0.000183033 12 6 0.000338076 -0.000403120 0.000051470 13 6 -0.000318384 -0.000138166 0.000017677 14 6 -0.000043594 0.000321056 -0.000023827 15 6 -0.000196443 0.000190475 -0.000055138 16 1 -0.000005518 0.000024764 0.000034454 17 1 0.000015687 -0.000020847 0.000049825 18 1 -0.000071462 -0.000041174 0.000005399 19 1 -0.000144578 -0.000231963 -0.000424325 20 1 0.000293397 0.000123974 -0.000180018 21 1 0.000125548 -0.000011372 0.000125095 22 1 -0.000042782 -0.000025007 0.000001263 23 1 -0.000078325 0.000032595 -0.000037294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000879061 RMS 0.000269061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520470 RMS 0.000132916 Search for a saddle point. Step number 122 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 118 119 120 121 122 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00073 0.00002 0.00017 0.00069 0.00191 Eigenvalues --- 0.00512 0.00591 0.00754 0.00884 0.01049 Eigenvalues --- 0.01434 0.01481 0.01554 0.01645 0.01876 Eigenvalues --- 0.02137 0.02265 0.02403 0.02643 0.02894 Eigenvalues --- 0.03068 0.03415 0.03810 0.03964 0.04512 Eigenvalues --- 0.04838 0.05542 0.05635 0.05673 0.05794 Eigenvalues --- 0.06349 0.07253 0.08484 0.08641 0.08888 Eigenvalues --- 0.09953 0.10198 0.11248 0.12927 0.18445 Eigenvalues --- 0.20365 0.21584 0.22332 0.22881 0.23546 Eigenvalues --- 0.23918 0.25068 0.25278 0.26214 0.26479 Eigenvalues --- 0.26596 0.27590 0.28405 0.29142 0.30202 Eigenvalues --- 0.31585 0.32242 0.32714 0.39272 0.42121 Eigenvalues --- 0.57817 0.58903 0.67600 Eigenvectors required to have negative eigenvalues: R14 R12 R8 R13 R11 1 0.61954 0.44113 0.29409 0.26711 0.24083 D25 A29 D27 D55 D58 1 -0.12455 0.12341 -0.12070 0.09879 0.09563 RFO step: Lambda0=6.509846116D-05 Lambda=-2.67837726D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03081940 RMS(Int)= 0.00035222 Iteration 2 RMS(Cart)= 0.00040715 RMS(Int)= 0.00014449 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00014449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07369 -0.00003 0.00000 0.00002 0.00002 2.07371 R2 2.07371 -0.00004 0.00000 0.00001 0.00001 2.07372 R3 2.75687 -0.00037 0.00000 0.00030 0.00029 2.75716 R4 2.75661 -0.00020 0.00000 0.00008 0.00006 2.75668 R5 2.54141 -0.00007 0.00000 -0.00210 -0.00209 2.53932 R6 2.02293 -0.00046 0.00000 -0.00275 -0.00270 2.02023 R7 2.65249 0.00000 0.00000 -0.00025 -0.00025 2.65224 R8 7.62482 -0.00031 0.00000 0.07338 0.07320 7.69802 R9 2.02248 -0.00050 0.00000 -0.00163 -0.00156 2.02092 R10 2.65317 0.00000 0.00000 0.00002 0.00003 2.65320 R11 6.22274 0.00010 0.00000 0.05270 0.05273 6.27547 R12 7.45049 -0.00013 0.00000 0.08338 0.08339 7.53387 R13 5.87286 -0.00019 0.00000 0.08224 0.08264 5.95550 R14 7.62187 0.00014 0.00000 0.19856 0.19838 7.82025 R15 2.76678 0.00039 0.00000 0.00006 0.00009 2.76687 R16 2.53634 0.00023 0.00000 0.00021 0.00023 2.53657 R17 2.05527 0.00003 0.00000 -0.00006 -0.00006 2.05521 R18 2.53603 0.00045 0.00000 -0.00035 -0.00037 2.53566 R19 2.05576 0.00005 0.00000 -0.00004 -0.00004 2.05572 R20 2.83581 0.00052 0.00000 0.00182 0.00186 2.83767 R21 2.05486 0.00004 0.00000 -0.00015 -0.00015 2.05471 R22 2.90986 0.00052 0.00000 0.00250 0.00252 2.91239 R23 2.09137 0.00043 0.00000 0.00029 0.00007 2.09144 R24 2.10238 0.00005 0.00000 0.00003 0.00003 2.10240 R25 2.83718 0.00029 0.00000 0.00016 0.00012 2.83730 R26 2.10014 0.00030 0.00000 0.00118 0.00127 2.10141 R27 2.09376 0.00002 0.00000 -0.00026 -0.00026 2.09350 R28 2.05494 -0.00001 0.00000 -0.00015 -0.00015 2.05479 A1 2.03243 0.00002 0.00000 0.00001 0.00001 2.03244 A2 1.89204 0.00006 0.00000 -0.00008 -0.00009 1.89195 A3 1.89166 0.00004 0.00000 -0.00001 0.00000 1.89165 A4 1.89202 -0.00002 0.00000 0.00010 0.00011 1.89213 A5 1.89249 0.00006 0.00000 0.00005 0.00004 1.89253 A6 1.85552 -0.00018 0.00000 -0.00007 -0.00008 1.85544 A7 2.37939 0.00011 0.00000 -0.00005 -0.00020 2.37919 A8 1.93287 -0.00039 0.00000 0.00126 0.00125 1.93412 A9 1.67588 0.00003 0.00000 0.01215 0.01213 1.68801 A10 1.97091 0.00029 0.00000 -0.00120 -0.00105 1.96986 A11 2.67328 0.00036 0.00000 -0.01226 -0.01251 2.66077 A12 2.37888 0.00015 0.00000 -0.00002 0.00006 2.37893 A13 1.92946 0.00011 0.00000 -0.00029 -0.00031 1.92916 A14 1.97480 -0.00027 0.00000 0.00035 0.00028 1.97508 A15 1.79661 -0.00009 0.00000 0.03036 0.03035 1.82697 A16 0.57027 0.00009 0.00000 -0.00714 -0.00708 0.56319 A17 2.29523 -0.00005 0.00000 -0.01513 -0.01545 2.27978 A18 2.50637 0.00000 0.00000 -0.01328 -0.01387 2.49250 A19 0.55589 0.00011 0.00000 -0.01953 -0.01943 0.53646 A20 1.85426 0.00011 0.00000 -0.00008 -0.00007 1.85419 A21 1.85265 0.00035 0.00000 -0.00079 -0.00078 1.85187 A22 2.10530 0.00007 0.00000 0.00068 0.00058 2.10589 A23 2.04100 -0.00002 0.00000 -0.00043 -0.00039 2.04061 A24 2.13681 -0.00005 0.00000 -0.00026 -0.00021 2.13660 A25 2.10530 -0.00006 0.00000 -0.00050 -0.00063 2.10467 A26 2.04150 0.00002 0.00000 0.00017 0.00024 2.04173 A27 2.13638 0.00004 0.00000 0.00032 0.00039 2.13677 A28 1.24719 -0.00001 0.00000 -0.02332 -0.02318 1.22401 A29 1.96997 -0.00007 0.00000 0.03737 0.03739 2.00736 A30 1.55010 0.00007 0.00000 -0.01096 -0.01094 1.53916 A31 2.12867 0.00001 0.00000 -0.00114 -0.00094 2.12773 A32 2.13520 0.00003 0.00000 0.00029 0.00008 2.13528 A33 2.01878 -0.00004 0.00000 0.00084 0.00084 2.01962 A34 1.98195 -0.00008 0.00000 -0.00176 -0.00193 1.98002 A35 1.92579 -0.00002 0.00000 0.00085 0.00089 1.92669 A36 1.88233 0.00006 0.00000 0.00046 0.00054 1.88287 A37 1.90919 0.00007 0.00000 0.00174 0.00182 1.91101 A38 1.91226 -0.00002 0.00000 -0.00080 -0.00074 1.91152 A39 1.84729 -0.00002 0.00000 -0.00045 -0.00054 1.84675 A40 1.98065 0.00004 0.00000 -0.00256 -0.00263 1.97802 A41 1.91312 -0.00004 0.00000 0.00125 0.00124 1.91437 A42 1.90898 -0.00001 0.00000 0.00025 0.00030 1.90927 A43 1.88830 -0.00001 0.00000 -0.00016 -0.00013 1.88817 A44 1.92295 0.00000 0.00000 0.00108 0.00109 1.92404 A45 1.84481 0.00002 0.00000 0.00034 0.00034 1.84515 A46 0.98299 -0.00003 0.00000 -0.02541 -0.02541 0.95758 A47 1.84949 -0.00010 0.00000 0.01648 0.01641 1.86591 A48 1.87312 0.00001 0.00000 0.00756 0.00752 1.88064 A49 1.00360 -0.00004 0.00000 -0.01953 -0.01960 0.98401 A50 2.03164 -0.00013 0.00000 0.00975 0.00971 2.04135 A51 1.68195 0.00003 0.00000 0.00953 0.00958 1.69153 A52 2.12917 0.00001 0.00000 -0.00109 -0.00094 2.12823 A53 2.13743 -0.00009 0.00000 0.00101 0.00103 2.13847 A54 2.01630 0.00007 0.00000 0.00009 -0.00008 2.01622 A55 1.34978 -0.00006 0.00000 -0.01710 -0.01720 1.33258 A56 1.65251 0.00003 0.00000 -0.00571 -0.00579 1.64672 D1 2.03177 -0.00002 0.00000 -0.00001 -0.00003 2.03174 D2 -2.03028 0.00003 0.00000 0.00001 0.00000 -2.03028 D3 0.00122 -0.00001 0.00000 0.00008 0.00006 0.00128 D4 -2.03553 0.00004 0.00000 0.00163 0.00162 -2.03391 D5 2.02646 -0.00005 0.00000 0.00160 0.00158 2.02804 D6 -0.00472 0.00003 0.00000 0.00150 0.00147 -0.00325 D7 -0.01062 0.00000 0.00000 0.00789 0.00806 -0.00256 D8 -3.14122 0.00000 0.00000 0.00217 0.00235 -3.13888 D9 3.12437 0.00005 0.00000 0.00851 0.00844 3.13281 D10 -0.00624 0.00005 0.00000 0.00280 0.00273 -0.00351 D11 -0.05071 0.00003 0.00000 0.02464 0.02496 -0.02575 D12 3.10187 0.00003 0.00000 0.01893 0.01925 3.12112 D13 -0.48355 -0.00003 0.00000 0.01673 0.01708 -0.46647 D14 2.66475 -0.00007 0.00000 0.01609 0.01668 2.68143 D15 0.00678 -0.00005 0.00000 -0.00264 -0.00259 0.00419 D16 -3.13977 -0.00001 0.00000 -0.00217 -0.00230 3.14112 D17 -3.06098 0.00004 0.00000 -0.04014 -0.03998 -3.10096 D18 1.50036 0.00005 0.00000 -0.01153 -0.01163 1.48873 D19 -0.56147 -0.00003 0.00000 -0.00110 -0.00104 -0.56251 D20 -2.72514 -0.00006 0.00000 -0.01478 -0.01485 -2.73999 D21 -1.71066 -0.00004 0.00000 0.02367 0.02350 -1.68716 D22 2.51070 -0.00012 0.00000 0.03410 0.03409 2.54479 D23 0.34703 -0.00016 0.00000 0.02042 0.02028 0.36731 D24 -0.42806 -0.00011 0.00000 -0.01529 -0.01553 -0.44359 D25 0.35163 0.00002 0.00000 -0.06242 -0.06189 0.28974 D26 2.70234 -0.00011 0.00000 -0.00948 -0.00972 2.69263 D27 -2.80115 0.00002 0.00000 -0.05661 -0.05608 -2.85723 D28 0.00296 -0.00002 0.00000 -0.00173 -0.00168 0.00128 D29 -3.13037 -0.00003 0.00000 -0.00602 -0.00597 -3.13635 D30 2.23704 0.00009 0.00000 -0.00705 -0.00705 2.22999 D31 0.27097 0.00002 0.00000 0.00430 0.00434 0.27531 D32 -1.86968 -0.00003 0.00000 -0.00650 -0.00653 -1.87621 D33 2.16472 -0.00009 0.00000 -0.01486 -0.01505 2.14967 D34 -0.33097 -0.00003 0.00000 -0.00332 -0.00332 -0.33429 D35 -0.27888 0.00003 0.00000 0.00518 0.00573 -0.27315 D36 1.77502 0.00005 0.00000 -0.00896 -0.00882 1.76620 D37 -2.45771 0.00003 0.00000 -0.00580 -0.00565 -2.46336 D38 -2.50878 -0.00003 0.00000 0.00749 0.00751 -2.50127 D39 -0.45488 -0.00001 0.00000 -0.00665 -0.00705 -0.46193 D40 1.59557 -0.00003 0.00000 -0.00349 -0.00387 1.59170 D41 -0.90604 0.00000 0.00000 0.04377 0.04354 -0.86251 D42 0.59753 0.00003 0.00000 0.00148 0.00158 0.59910 D43 -0.18121 0.00001 0.00000 -0.00469 -0.00469 -0.18590 D44 2.96318 -0.00001 0.00000 -0.00310 -0.00308 2.96010 D45 2.94793 0.00005 0.00000 -0.00569 -0.00568 2.94225 D46 -0.19087 0.00004 0.00000 -0.00410 -0.00407 -0.19493 D47 -1.56844 0.00013 0.00000 -0.00802 -0.00803 -1.57647 D48 -1.82060 0.00016 0.00000 -0.00457 -0.00455 -1.82515 D49 -0.02414 -0.00004 0.00000 -0.00115 -0.00113 -0.02527 D50 -3.13932 0.00007 0.00000 -0.00146 -0.00139 -3.14071 D51 1.58631 0.00008 0.00000 -0.00696 -0.00699 1.57932 D52 1.33414 0.00011 0.00000 -0.00351 -0.00350 1.33064 D53 3.13061 -0.00009 0.00000 -0.00009 -0.00009 3.13052 D54 0.01542 0.00002 0.00000 -0.00040 -0.00034 0.01508 D55 1.82051 -0.00007 0.00000 0.03233 0.03251 1.85302 D56 -0.02775 0.00002 0.00000 0.00052 0.00046 -0.02729 D57 -3.13236 0.00000 0.00000 0.00098 0.00101 -3.13135 D58 -1.32404 -0.00005 0.00000 0.03065 0.03080 -1.29323 D59 3.11089 0.00003 0.00000 -0.00116 -0.00125 3.10964 D60 0.00628 0.00001 0.00000 -0.00070 -0.00070 0.00558 D61 -1.02820 -0.00001 0.00000 0.01580 0.01599 -1.01222 D62 1.12240 0.00002 0.00000 0.01744 0.01766 1.14006 D63 3.13242 0.00002 0.00000 0.01762 0.01779 -3.13297 D64 0.39851 -0.00005 0.00000 0.00811 0.00820 0.40672 D65 2.54912 -0.00003 0.00000 0.00976 0.00987 2.55899 D66 -1.72404 -0.00002 0.00000 0.00994 0.01000 -1.71404 D67 -2.77774 -0.00003 0.00000 0.00768 0.00767 -2.77007 D68 -0.62714 -0.00001 0.00000 0.00932 0.00934 -0.61780 D69 1.38289 0.00000 0.00000 0.00950 0.00947 1.39235 D70 -0.55323 0.00001 0.00000 -0.01254 -0.01256 -0.56578 D71 1.55995 0.00000 0.00000 -0.01357 -0.01361 1.54635 D72 -2.70812 -0.00001 0.00000 -0.01232 -0.01234 -2.72045 D73 -2.71290 0.00003 0.00000 -0.01371 -0.01373 -2.72663 D74 -0.59972 0.00002 0.00000 -0.01474 -0.01478 -0.61450 D75 1.41539 0.00001 0.00000 -0.01349 -0.01351 1.40189 D76 1.55255 0.00002 0.00000 -0.01370 -0.01369 1.53887 D77 -2.61745 0.00001 0.00000 -0.01474 -0.01474 -2.63219 D78 -0.60234 0.00000 0.00000 -0.01348 -0.01347 -0.61581 D79 -0.71513 0.00000 0.00000 0.01353 0.01371 -0.70143 D80 1.47726 -0.00006 0.00000 0.01311 0.01316 1.49042 D81 -2.74711 -0.00005 0.00000 0.01281 0.01292 -2.73418 D82 1.44031 -0.00004 0.00000 -0.01117 -0.01125 1.42906 D83 1.55710 -0.00005 0.00000 -0.00977 -0.00986 1.54724 D84 0.39466 0.00005 0.00000 0.00960 0.00965 0.40431 D85 -2.77162 -0.00005 0.00000 0.00991 0.00990 -2.76172 D86 -0.68675 -0.00001 0.00000 -0.01097 -0.01102 -0.69777 D87 -0.56997 -0.00002 0.00000 -0.00957 -0.00963 -0.57959 D88 -1.73240 0.00008 0.00000 0.00981 0.00988 -1.72252 D89 1.38450 -0.00002 0.00000 0.01011 0.01013 1.39464 D90 -2.69565 -0.00002 0.00000 -0.01187 -0.01193 -2.70758 D91 -2.57886 -0.00004 0.00000 -0.01047 -0.01054 -2.58941 D92 2.54189 0.00007 0.00000 0.00890 0.00897 2.55085 D93 -0.62440 -0.00004 0.00000 0.00921 0.00922 -0.61518 D94 -1.75106 0.00004 0.00000 0.00553 0.00559 -1.74547 D95 0.41700 0.00006 0.00000 0.00306 0.00304 0.42004 D96 2.47653 0.00006 0.00000 0.00442 0.00442 2.48096 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000133 0.000300 YES Maximum Displacement 0.137655 0.001800 NO RMS Displacement 0.030848 0.001200 NO Predicted change in Energy= 2.199403D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.984506 -0.110045 -0.377029 2 6 0 1.873247 0.649970 0.068654 3 6 0 1.740584 -0.532483 -0.555737 4 1 0 4.576835 -0.593238 0.410287 5 1 0 1.214996 1.387339 0.475940 6 1 0 0.929264 -1.156674 -0.865271 7 1 0 4.542176 0.283728 -1.236189 8 8 0 3.000132 -1.069074 -0.866957 9 8 0 3.227817 0.983699 0.222269 10 6 0 -1.372260 0.690137 1.320639 11 6 0 -1.239123 -0.755918 1.133609 12 6 0 -2.009473 -1.403407 0.246039 13 6 0 -3.056112 -0.693387 -0.563472 14 6 0 -2.791392 0.816935 -0.718564 15 6 0 -2.105615 1.425631 0.470344 16 1 0 -0.863998 1.124521 2.178422 17 1 0 -0.498558 -1.266606 1.745290 18 1 0 -1.941118 -2.477403 0.090820 19 1 0 -3.149577 -1.156627 -1.564249 20 1 0 -2.157238 0.996037 -1.614304 21 1 0 -2.224366 2.500906 0.579946 22 1 0 -3.747625 1.339380 -0.918474 23 1 0 -4.038084 -0.849389 -0.064324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287722 0.000000 3 C 2.290323 1.343748 0.000000 4 H 1.097358 2.995274 2.996867 0.000000 5 H 3.261886 1.069060 2.241945 3.902429 0.000000 6 H 3.266239 2.242160 1.069423 3.905032 2.890068 7 H 1.097364 2.993315 2.996354 1.865784 3.901214 8 O 1.459026 2.258395 1.404012 2.084169 3.320248 9 O 1.458770 1.403507 2.261850 2.083729 2.068507 10 C 5.676029 3.478850 3.834760 6.153659 2.809538 11 C 5.475900 3.577359 3.432559 5.863022 3.323971 12 C 6.163504 4.395831 3.932464 6.637981 4.270635 13 C 7.067202 5.148084 4.799400 7.695460 4.863350 14 C 6.847535 4.733545 4.731411 7.586413 4.219402 15 C 6.337658 4.073616 4.436248 6.981015 3.320836 16 H 5.618049 3.488384 4.123728 5.973245 2.699951 17 H 5.093106 3.479918 3.293541 5.291055 3.404547 18 H 6.398147 4.932578 4.213748 6.792337 5.004559 19 H 7.307528 5.582018 5.031930 7.994600 5.448269 20 H 6.362019 4.381429 4.318559 7.209196 3.986754 21 H 6.803158 4.525242 5.119771 7.473877 3.616637 22 H 7.885420 5.748383 5.809981 8.648540 5.155027 23 H 8.062652 6.099967 5.808177 8.631784 5.734954 6 7 8 9 10 6 H 0.000000 7 H 3.907105 0.000000 8 O 2.072721 2.084299 0.000000 9 O 3.323745 2.084370 2.334979 0.000000 10 C 3.672319 6.456244 5.195980 4.738492 0.000000 11 C 2.976244 6.334053 4.698044 4.879586 1.464166 12 C 3.151517 6.925859 5.142633 5.755696 2.437977 13 C 4.023548 7.690337 6.075470 6.551166 2.880863 14 C 4.214254 7.371124 6.092684 6.094576 2.487642 15 C 4.202696 6.957681 5.837857 5.357456 1.342297 16 H 4.205199 6.449280 5.386807 4.537545 1.087571 17 H 2.977547 6.058197 4.370776 4.611869 2.184611 18 H 3.301140 7.170627 5.226536 6.222089 3.445194 19 H 4.138299 7.832325 6.189734 6.960158 3.859012 20 H 3.836888 6.747778 5.605504 5.689637 3.053467 21 H 5.041024 7.348491 6.491045 5.670639 2.133916 22 H 5.301547 8.362783 7.164881 7.077047 3.328289 23 H 5.040881 8.733733 7.087240 7.499044 3.375631 11 12 13 14 15 11 C 0.000000 12 C 1.341813 0.000000 13 C 2.487055 1.501629 0.000000 14 C 2.883392 2.543968 1.541169 0.000000 15 C 2.439239 2.839544 2.542137 1.501435 0.000000 16 H 2.183668 3.381809 3.953244 3.493134 2.133028 17 H 1.087838 2.132916 3.492856 3.958384 3.384709 18 H 2.131599 1.087305 2.203185 3.497246 3.924891 19 H 3.329991 2.153574 1.106743 2.176792 3.449273 20 H 3.385751 3.039744 2.183203 1.112016 2.129079 21 H 3.447340 3.924453 3.493238 2.200774 1.087350 22 H 3.859262 3.449659 2.176318 1.107833 2.152314 23 H 3.045975 2.125682 1.112544 2.181491 3.032495 16 17 18 19 20 16 H 0.000000 17 H 2.457364 0.000000 18 H 4.300247 2.506846 0.000000 19 H 4.943187 4.241821 2.438048 0.000000 20 H 4.009208 4.376945 3.875428 2.370908 0.000000 21 H 2.510013 4.304717 5.010293 4.339485 2.661554 22 H 4.237008 4.944010 4.341656 2.646646 1.769575 23 H 4.359020 3.997126 2.659280 1.770202 3.057060 21 22 23 21 H 0.000000 22 H 2.432020 0.000000 23 H 3.863823 2.367414 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.847788 -0.106448 -0.116289 2 6 0 1.703797 0.690138 -0.067064 3 6 0 1.624479 -0.637321 -0.259985 4 1 0 4.397159 -0.276001 0.818398 5 1 0 1.012626 1.499827 0.030792 6 1 0 0.841534 -1.355449 -0.382269 7 1 0 4.451702 -0.007778 -1.027201 8 8 0 2.907375 -1.206102 -0.303752 9 8 0 3.042136 1.100097 0.035970 10 6 0 -1.612197 1.044661 0.923335 11 6 0 -1.449517 -0.374518 1.244657 12 6 0 -2.156063 -1.308308 0.589456 13 6 0 -3.160399 -0.947665 -0.467018 14 6 0 -2.905971 0.429481 -1.110398 15 6 0 -2.301695 1.425718 -0.163472 16 1 0 -1.162703 1.759374 1.608865 17 1 0 -0.741148 -0.624380 2.031533 18 1 0 -2.064714 -2.368843 0.811165 19 1 0 -3.186822 -1.724262 -1.255104 20 1 0 -2.220760 0.316344 -1.978883 21 1 0 -2.440581 2.470418 -0.431137 22 1 0 -3.854823 0.822341 -1.525892 23 1 0 -4.168889 -0.957979 0.002660 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2888408 0.4613005 0.4300025 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 340.7807231460 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006058 -0.001812 -0.000519 Ang= -0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.589502395795E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9984 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 0.000048745 -0.000104879 0.000011394 2 6 -0.000652937 0.001676897 0.001230000 3 6 -0.000019765 -0.001082920 -0.000480657 4 1 -0.000019312 -0.000008737 -0.000033992 5 1 -0.000309899 0.000138133 0.000004220 6 1 0.000116645 0.000005914 -0.000089486 7 1 -0.000061243 -0.000032933 0.000003858 8 8 0.000307785 0.000143716 0.000064724 9 8 0.000213456 -0.000755194 -0.000682976 10 6 0.000060133 0.000562399 0.000230142 11 6 0.000449642 -0.000009407 0.000289488 12 6 -0.000238678 -0.000270589 -0.000425734 13 6 0.000131414 0.000295070 0.000111112 14 6 -0.000009510 -0.000454560 -0.000133961 15 6 -0.000185208 0.000053830 -0.000076102 16 1 0.000011607 0.000053937 0.000051421 17 1 0.000049101 -0.000007040 0.000030995 18 1 -0.000124007 -0.000013581 -0.000059366 19 1 -0.000018372 -0.000030111 -0.000309980 20 1 0.000032037 -0.000079299 0.000107498 21 1 0.000212432 -0.000015593 0.000168955 22 1 -0.000013764 -0.000095523 0.000008656 23 1 0.000019698 0.000030471 -0.000020209 ------------------------------------------------------------------- Cartesian Forces: Max 0.001676897 RMS 0.000363121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001178305 RMS 0.000163307 Search for a saddle point. Step number 123 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 119 120 121 122 123 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00019 -0.00004 0.00011 0.00065 0.00179 Eigenvalues --- 0.00512 0.00591 0.00755 0.00886 0.01054 Eigenvalues --- 0.01434 0.01481 0.01562 0.01643 0.01878 Eigenvalues --- 0.02139 0.02265 0.02421 0.02641 0.02908 Eigenvalues --- 0.03063 0.03425 0.03801 0.03949 0.04506 Eigenvalues --- 0.04880 0.05538 0.05625 0.05672 0.05788 Eigenvalues --- 0.06284 0.07256 0.08484 0.08597 0.08890 Eigenvalues --- 0.09946 0.10193 0.11262 0.13157 0.18470 Eigenvalues --- 0.20349 0.21569 0.22386 0.22865 0.23514 Eigenvalues --- 0.23921 0.25077 0.25309 0.26207 0.26472 Eigenvalues --- 0.26594 0.27585 0.28421 0.29114 0.30146 Eigenvalues --- 0.31504 0.32253 0.32730 0.39260 0.42126 Eigenvalues --- 0.57720 0.58974 0.67570 Eigenvectors required to have negative eigenvalues: D24 D37 D26 D36 R14 1 -0.27904 0.27484 -0.26352 0.26170 -0.25765 D25 D41 D27 D35 D23 1 -0.25320 0.24029 -0.23768 0.23690 0.22301 RFO step: Lambda0=1.115682811D-05 Lambda=-1.87743239D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.325 Iteration 1 RMS(Cart)= 0.03238558 RMS(Int)= 0.00029412 Iteration 2 RMS(Cart)= 0.00039797 RMS(Int)= 0.00010728 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07371 -0.00003 0.00000 -0.00002 -0.00002 2.07369 R2 2.07372 -0.00005 0.00000 -0.00002 -0.00002 2.07370 R3 2.75716 -0.00031 0.00000 -0.00047 -0.00046 2.75670 R4 2.75668 -0.00001 0.00000 -0.00038 -0.00036 2.75632 R5 2.53932 0.00118 0.00000 -0.00004 -0.00009 2.53923 R6 2.02023 0.00019 0.00000 -0.00094 -0.00095 2.01928 R7 2.65224 0.00013 0.00000 0.00030 0.00030 2.65255 R8 7.69802 -0.00018 0.00000 -0.09368 -0.09362 7.60440 R9 2.02092 -0.00020 0.00000 -0.00033 -0.00042 2.02050 R10 2.65320 0.00014 0.00000 0.00021 0.00019 2.65339 R11 6.27547 -0.00009 0.00000 -0.09935 -0.09921 6.17626 R12 7.53387 -0.00003 0.00000 -0.16915 -0.16921 7.36466 R13 5.95550 -0.00002 0.00000 -0.07750 -0.07741 5.87810 R14 7.82025 -0.00007 0.00000 -0.17584 -0.17606 7.64419 R15 2.76687 0.00042 0.00000 0.00025 0.00022 2.76709 R16 2.53657 0.00005 0.00000 0.00029 0.00023 2.53681 R17 2.05521 0.00007 0.00000 0.00012 0.00012 2.05534 R18 2.53566 0.00073 0.00000 0.00023 0.00026 2.53592 R19 2.05572 0.00005 0.00000 0.00006 0.00006 2.05578 R20 2.83767 0.00000 0.00000 0.00012 0.00025 2.83792 R21 2.05471 0.00001 0.00000 0.00008 0.00008 2.05479 R22 2.91239 -0.00031 0.00000 0.00016 0.00022 2.91261 R23 2.09144 0.00028 0.00000 0.00116 0.00124 2.09268 R24 2.10240 -0.00003 0.00000 0.00002 0.00002 2.10243 R25 2.83730 0.00028 0.00000 -0.00026 -0.00026 2.83704 R26 2.10141 -0.00007 0.00000 0.00018 0.00010 2.10151 R27 2.09350 -0.00003 0.00000 0.00019 0.00019 2.09369 R28 2.05479 -0.00002 0.00000 0.00009 0.00009 2.05488 A1 2.03244 0.00002 0.00000 -0.00001 -0.00001 2.03243 A2 1.89195 0.00000 0.00000 0.00015 0.00015 1.89211 A3 1.89165 0.00003 0.00000 0.00002 0.00001 1.89166 A4 1.89213 -0.00007 0.00000 -0.00004 -0.00005 1.89208 A5 1.89253 0.00000 0.00000 0.00014 0.00015 1.89268 A6 1.85544 0.00000 0.00000 -0.00029 -0.00028 1.85516 A7 2.37919 0.00016 0.00000 0.00023 0.00005 2.37925 A8 1.93412 -0.00073 0.00000 -0.00068 -0.00072 1.93340 A9 1.68801 0.00003 0.00000 0.00589 0.00587 1.69388 A10 1.96986 0.00057 0.00000 0.00043 0.00064 1.97050 A11 2.66077 0.00070 0.00000 -0.00569 -0.00583 2.65494 A12 2.37893 -0.00004 0.00000 0.00047 0.00018 2.37911 A13 1.92916 0.00011 0.00000 0.00015 0.00023 1.92939 A14 1.97508 -0.00007 0.00000 -0.00063 -0.00043 1.97465 A15 1.82697 -0.00020 0.00000 -0.01260 -0.01292 1.81405 A16 0.56319 0.00002 0.00000 0.01460 0.01478 0.57798 A17 2.27978 -0.00006 0.00000 0.00224 0.00235 2.28213 A18 2.49250 -0.00006 0.00000 -0.00797 -0.00850 2.48401 A19 0.53646 0.00004 0.00000 0.01746 0.01765 0.55411 A20 1.85419 0.00010 0.00000 0.00020 0.00014 1.85433 A21 1.85187 0.00051 0.00000 0.00061 0.00061 1.85248 A22 2.10589 -0.00011 0.00000 0.00039 0.00020 2.10609 A23 2.04061 0.00009 0.00000 -0.00008 0.00002 2.04063 A24 2.13660 0.00002 0.00000 -0.00030 -0.00021 2.13639 A25 2.10467 -0.00007 0.00000 0.00036 0.00026 2.10493 A26 2.04173 0.00001 0.00000 -0.00008 -0.00003 2.04170 A27 2.13677 0.00005 0.00000 -0.00028 -0.00023 2.13654 A28 1.22401 0.00007 0.00000 0.02832 0.02838 1.25239 A29 2.00736 -0.00002 0.00000 -0.02942 -0.02951 1.97785 A30 1.53916 -0.00002 0.00000 -0.00124 -0.00121 1.53795 A31 2.12773 -0.00006 0.00000 0.00027 0.00054 2.12827 A32 2.13528 0.00009 0.00000 -0.00003 -0.00016 2.13512 A33 2.01962 -0.00003 0.00000 -0.00025 -0.00038 2.01924 A34 1.98002 0.00005 0.00000 0.00126 0.00102 1.98104 A35 1.92669 0.00000 0.00000 -0.00071 -0.00051 1.92618 A36 1.88287 0.00003 0.00000 -0.00032 -0.00027 1.88260 A37 1.91101 0.00000 0.00000 0.00030 0.00028 1.91129 A38 1.91152 -0.00008 0.00000 -0.00048 -0.00038 1.91114 A39 1.84675 0.00000 0.00000 -0.00017 -0.00024 1.84651 A40 1.97802 0.00019 0.00000 0.00150 0.00143 1.97945 A41 1.91437 -0.00007 0.00000 0.00002 0.00005 1.91442 A42 1.90927 -0.00011 0.00000 -0.00049 -0.00046 1.90881 A43 1.88817 -0.00004 0.00000 0.00025 0.00023 1.88840 A44 1.92404 -0.00003 0.00000 -0.00073 -0.00067 1.92337 A45 1.84515 0.00006 0.00000 -0.00069 -0.00072 1.84444 A46 0.95758 -0.00002 0.00000 0.02856 0.02872 0.98630 A47 1.86591 -0.00009 0.00000 -0.02575 -0.02589 1.84002 A48 1.88064 -0.00001 0.00000 -0.00104 -0.00111 1.87953 A49 0.98401 -0.00003 0.00000 0.02402 0.02414 1.00815 A50 2.04135 -0.00004 0.00000 -0.02353 -0.02361 2.01773 A51 1.69153 -0.00007 0.00000 -0.00115 -0.00118 1.69035 A52 2.12823 0.00001 0.00000 0.00028 0.00057 2.12880 A53 2.13847 -0.00014 0.00000 -0.00034 -0.00048 2.13799 A54 2.01622 0.00013 0.00000 0.00005 -0.00010 2.01612 A55 1.33258 0.00001 0.00000 0.01784 0.01768 1.35026 A56 1.64672 0.00005 0.00000 0.01107 0.01099 1.65771 D1 2.03174 0.00002 0.00000 0.00013 0.00014 2.03189 D2 -2.03028 0.00001 0.00000 0.00019 0.00020 -2.03008 D3 0.00128 -0.00002 0.00000 0.00018 0.00020 0.00149 D4 -2.03391 0.00002 0.00000 -0.00141 -0.00140 -2.03531 D5 2.02804 -0.00003 0.00000 -0.00151 -0.00149 2.02655 D6 -0.00325 0.00005 0.00000 -0.00138 -0.00137 -0.00461 D7 -0.00256 0.00005 0.00000 -0.00211 -0.00214 -0.00470 D8 -3.13888 -0.00002 0.00000 0.00150 0.00143 -3.13744 D9 3.13281 0.00012 0.00000 -0.00574 -0.00564 3.12717 D10 -0.00351 0.00005 0.00000 -0.00213 -0.00207 -0.00558 D11 -0.02575 0.00009 0.00000 -0.01990 -0.01992 -0.04567 D12 3.12112 0.00003 0.00000 -0.01629 -0.01635 3.10477 D13 -0.46647 0.00009 0.00000 -0.03207 -0.03209 -0.49857 D14 2.68143 0.00003 0.00000 -0.02838 -0.02854 2.65290 D15 0.00419 -0.00006 0.00000 0.00217 0.00212 0.00632 D16 3.14112 -0.00001 0.00000 -0.00055 -0.00051 3.14062 D17 -3.10096 0.00004 0.00000 0.03217 0.03203 -3.06893 D18 1.48873 0.00014 0.00000 0.00065 0.00049 1.48922 D19 -0.56251 0.00007 0.00000 -0.01537 -0.01524 -0.57775 D20 -2.73999 -0.00002 0.00000 0.00065 0.00064 -2.73934 D21 -1.68716 0.00003 0.00000 -0.02762 -0.02772 -1.71488 D22 2.54479 -0.00003 0.00000 -0.04364 -0.04345 2.50134 D23 0.36731 -0.00013 0.00000 -0.02762 -0.02756 0.33974 D24 -0.44359 -0.00005 0.00000 0.02947 0.02954 -0.41405 D25 0.28974 -0.00003 0.00000 0.06226 0.06223 0.35197 D26 2.69263 0.00002 0.00000 0.02580 0.02590 2.71853 D27 -2.85723 0.00004 0.00000 0.05859 0.05860 -2.79863 D28 0.00128 -0.00002 0.00000 0.00116 0.00111 0.00240 D29 -3.13635 -0.00007 0.00000 0.00387 0.00380 -3.13255 D30 2.22999 0.00000 0.00000 0.01385 0.01369 2.24368 D31 0.27531 -0.00001 0.00000 -0.00526 -0.00515 0.27016 D32 -1.87621 -0.00011 0.00000 0.00673 0.00671 -1.86950 D33 2.14967 -0.00009 0.00000 0.01500 0.01498 2.16465 D34 -0.33429 -0.00004 0.00000 0.00208 0.00207 -0.33222 D35 -0.27315 -0.00002 0.00000 -0.02931 -0.02914 -0.30229 D36 1.76620 -0.00006 0.00000 -0.01441 -0.01463 1.75157 D37 -2.46336 -0.00010 0.00000 -0.02146 -0.02146 -2.48482 D38 -2.50127 0.00002 0.00000 -0.00661 -0.00644 -2.50771 D39 -0.46193 -0.00002 0.00000 0.00829 0.00808 -0.45385 D40 1.59170 -0.00007 0.00000 0.00124 0.00125 1.59295 D41 -0.86251 -0.00008 0.00000 -0.05184 -0.05163 -0.91414 D42 0.59910 -0.00006 0.00000 -0.00531 -0.00528 0.59382 D43 -0.18590 0.00004 0.00000 0.00345 0.00345 -0.18246 D44 2.96010 0.00005 0.00000 0.00281 0.00281 2.96292 D45 2.94225 0.00006 0.00000 0.00429 0.00426 2.94650 D46 -0.19493 0.00006 0.00000 0.00364 0.00363 -0.19131 D47 -1.57647 0.00012 0.00000 0.01749 0.01743 -1.55905 D48 -1.82515 0.00004 0.00000 0.01895 0.01883 -1.80632 D49 -0.02527 -0.00002 0.00000 -0.00002 0.00001 -0.02527 D50 -3.14071 0.00006 0.00000 0.00034 0.00034 -3.14037 D51 1.57932 0.00010 0.00000 0.01660 0.01657 1.59589 D52 1.33064 0.00003 0.00000 0.01806 0.01797 1.34861 D53 3.13052 -0.00004 0.00000 -0.00091 -0.00085 3.12967 D54 0.01508 0.00004 0.00000 -0.00055 -0.00052 0.01457 D55 1.85302 0.00006 0.00000 -0.02042 -0.02033 1.83269 D56 -0.02729 0.00003 0.00000 -0.00055 -0.00059 -0.02788 D57 -3.13135 0.00004 0.00000 -0.00056 -0.00058 -3.13193 D58 -1.29323 0.00006 0.00000 -0.01974 -0.01966 -1.31289 D59 3.10964 0.00003 0.00000 0.00013 0.00008 3.10972 D60 0.00558 0.00004 0.00000 0.00013 0.00009 0.00567 D61 -1.01222 -0.00010 0.00000 -0.02381 -0.02362 -1.03583 D62 1.14006 -0.00006 0.00000 -0.02304 -0.02290 1.11716 D63 -3.13297 -0.00005 0.00000 -0.02380 -0.02360 3.12661 D64 0.40672 -0.00004 0.00000 -0.00512 -0.00510 0.40162 D65 2.55899 -0.00001 0.00000 -0.00435 -0.00438 2.55461 D66 -1.71404 0.00000 0.00000 -0.00510 -0.00508 -1.71912 D67 -2.77007 -0.00005 0.00000 -0.00511 -0.00510 -2.77517 D68 -0.61780 -0.00002 0.00000 -0.00434 -0.00438 -0.62218 D69 1.39235 -0.00001 0.00000 -0.00509 -0.00508 1.38727 D70 -0.56578 -0.00004 0.00000 0.00765 0.00773 -0.55805 D71 1.54635 -0.00001 0.00000 0.00900 0.00903 1.55538 D72 -2.72045 -0.00005 0.00000 0.00790 0.00794 -2.71251 D73 -2.72663 -0.00007 0.00000 0.00744 0.00745 -2.71917 D74 -0.61450 -0.00004 0.00000 0.00879 0.00875 -0.60575 D75 1.40189 -0.00008 0.00000 0.00769 0.00766 1.40955 D76 1.53887 -0.00002 0.00000 0.00774 0.00780 1.54667 D77 -2.63219 0.00000 0.00000 0.00909 0.00910 -2.62309 D78 -0.61581 -0.00003 0.00000 0.00800 0.00801 -0.60780 D79 -0.70143 0.00001 0.00000 -0.00699 -0.00677 -0.70820 D80 1.49042 0.00007 0.00000 -0.00567 -0.00563 1.48479 D81 -2.73418 -0.00002 0.00000 -0.00617 -0.00607 -2.74025 D82 1.42906 -0.00002 0.00000 0.01408 0.01399 1.44305 D83 1.54724 0.00001 0.00000 0.01293 0.01283 1.56007 D84 0.40431 0.00006 0.00000 -0.00555 -0.00554 0.39877 D85 -2.76172 -0.00002 0.00000 -0.00589 -0.00586 -2.76758 D86 -0.69777 -0.00003 0.00000 0.01290 0.01282 -0.68495 D87 -0.57959 0.00000 0.00000 0.01175 0.01167 -0.56793 D88 -1.72252 0.00005 0.00000 -0.00673 -0.00670 -1.72922 D89 1.39464 -0.00003 0.00000 -0.00707 -0.00703 1.38761 D90 -2.70758 -0.00005 0.00000 0.01397 0.01390 -2.69368 D91 -2.58941 -0.00003 0.00000 0.01282 0.01275 -2.57666 D92 2.55085 0.00002 0.00000 -0.00566 -0.00562 2.54523 D93 -0.61518 -0.00005 0.00000 -0.00600 -0.00594 -0.62112 D94 -1.74547 -0.00016 0.00000 -0.00137 -0.00138 -1.74685 D95 0.42004 0.00001 0.00000 0.00066 0.00057 0.42062 D96 2.48096 -0.00003 0.00000 -0.00042 -0.00046 2.48049 Item Value Threshold Converged? Maximum Force 0.001178 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.137915 0.001800 NO RMS Displacement 0.032529 0.001200 NO Predicted change in Energy=-5.847802D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.951897 -0.098602 -0.408084 2 6 0 1.840777 0.644222 0.068712 3 6 0 1.709258 -0.541479 -0.549629 4 1 0 4.561324 -0.574529 0.370546 5 1 0 1.182641 1.375844 0.485128 6 1 0 0.899413 -1.175623 -0.841522 7 1 0 4.491923 0.298242 -1.277035 8 8 0 2.968577 -1.067387 -0.879880 9 8 0 3.194926 0.989267 0.201013 10 6 0 -1.381601 0.686310 1.352597 11 6 0 -1.253249 -0.761205 1.172734 12 6 0 -1.999606 -1.405360 0.262321 13 6 0 -3.015536 -0.690587 -0.581643 14 6 0 -2.741541 0.819204 -0.726620 15 6 0 -2.085324 1.425013 0.480139 16 1 0 -0.894275 1.119467 2.223138 17 1 0 -0.535883 -1.275849 1.808334 18 1 0 -1.933572 -2.480161 0.111428 19 1 0 -3.076596 -1.153462 -1.585808 20 1 0 -2.084410 0.997999 -1.605774 21 1 0 -2.198996 2.501423 0.584297 22 1 0 -3.690713 1.345038 -0.950421 23 1 0 -4.014416 -0.843756 -0.116283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.288220 0.000000 3 C 2.290328 1.343700 0.000000 4 H 1.097348 2.996304 2.997015 0.000000 5 H 3.261993 1.068558 2.241467 3.902895 0.000000 6 H 3.265808 2.241992 1.069200 3.903847 2.889671 7 H 1.097356 2.993211 2.996243 1.865762 3.900999 8 O 1.458784 2.258621 1.404112 2.084063 3.319969 9 O 1.458582 1.403667 2.261383 2.083564 2.068685 10 C 5.671180 3.468984 3.831362 6.154064 2.793438 11 C 5.480106 3.573105 3.433840 5.872615 3.312602 12 C 6.130044 4.357386 3.893741 6.614212 4.232190 13 C 6.994690 5.078233 4.727254 7.637339 4.799252 14 C 6.763575 4.654118 4.657510 7.515192 4.144561 15 C 6.289545 4.024074 4.396176 6.941766 3.268338 16 H 5.647335 3.513960 4.150344 6.005437 2.720291 17 H 5.141846 3.515888 3.337656 5.342341 3.425737 18 H 6.370279 4.899929 4.179198 6.773644 4.971841 19 H 7.204129 5.490870 4.934834 7.905714 5.369102 20 H 6.250919 4.282073 4.228161 7.109463 3.897211 21 H 6.751180 4.476024 5.081288 7.430283 3.565422 22 H 7.796647 5.668082 5.734044 8.574719 5.080484 23 H 8.006406 6.044136 5.748008 8.593765 5.683108 6 7 8 9 10 6 H 0.000000 7 H 3.907439 0.000000 8 O 2.072349 2.084048 0.000000 9 O 3.323102 2.084308 2.334392 0.000000 10 C 3.672053 6.447003 5.194561 4.728904 0.000000 11 C 2.977065 6.334886 4.704337 4.877976 1.464282 12 C 3.110555 6.885624 5.108982 5.720241 2.438383 13 C 3.953431 7.604163 6.003377 6.481072 2.882164 14 C 4.153201 7.273057 6.015660 6.010913 2.488019 15 C 4.173577 6.900539 5.796864 5.305547 1.342420 16 H 4.228107 6.475858 5.415965 4.563716 1.087637 17 H 3.015270 6.105415 4.421673 4.651147 2.184720 18 H 3.261248 7.136830 5.197085 6.192451 3.445534 19 H 4.045132 7.712669 6.086860 6.864110 3.859013 20 H 3.769868 6.621622 5.506852 5.579959 3.056640 21 H 5.015353 7.286080 6.448569 5.614973 2.133789 22 H 5.237828 8.255785 7.083143 6.990307 3.327132 23 H 4.978134 8.660791 7.028178 7.445486 3.380890 11 12 13 14 15 11 C 0.000000 12 C 1.341953 0.000000 13 C 2.487665 1.501762 0.000000 14 C 2.884484 2.545026 1.541285 0.000000 15 C 2.439587 2.840036 2.543312 1.501298 0.000000 16 H 2.183835 3.382501 3.955102 3.493369 2.133073 17 H 1.087869 2.132935 3.493308 3.959819 3.385192 18 H 2.131671 1.087348 2.203082 3.498707 3.925476 19 H 3.329867 2.153820 1.107397 2.177584 3.449535 20 H 3.392010 3.045177 2.183383 1.112070 2.129172 21 H 3.447526 3.925096 3.495008 2.200619 1.087395 22 H 3.858144 3.448953 2.176150 1.107933 2.151784 23 H 3.048347 2.125606 1.112556 2.181320 3.037174 16 17 18 19 20 16 H 0.000000 17 H 2.457243 0.000000 18 H 4.300788 2.506669 0.000000 19 H 4.943359 4.241509 2.438697 0.000000 20 H 4.011451 4.384570 3.881898 2.369307 0.000000 21 H 2.509562 4.304880 5.011011 4.340244 2.658915 22 H 4.235850 4.942947 4.341338 2.650161 1.769218 23 H 4.366052 3.998880 2.656988 1.770573 3.055416 21 22 23 21 H 0.000000 22 H 2.432654 0.000000 23 H 3.869985 2.364612 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.823464 -0.102919 -0.125104 2 6 0 1.676401 0.685674 -0.060369 3 6 0 1.600845 -0.644155 -0.237497 4 1 0 4.384531 -0.260667 0.804677 5 1 0 0.983116 1.492853 0.037783 6 1 0 0.820048 -1.367412 -0.339699 7 1 0 4.416175 -0.010997 -1.044034 8 8 0 2.885671 -1.208028 -0.290422 9 8 0 3.014390 1.101436 0.024530 10 6 0 -1.625519 1.056306 0.936533 11 6 0 -1.468313 -0.359400 1.275922 12 6 0 -2.143929 -1.302686 0.601687 13 6 0 -3.108945 -0.957256 -0.495906 14 6 0 -2.843566 0.418927 -1.137196 15 6 0 -2.277419 1.425102 -0.177516 16 1 0 -1.203155 1.778998 1.630996 17 1 0 -0.789458 -0.598986 2.091528 18 1 0 -2.055233 -2.360840 0.835713 19 1 0 -3.096679 -1.739178 -1.279983 20 1 0 -2.130772 0.306759 -1.983389 21 1 0 -2.410508 2.467051 -0.458689 22 1 0 -3.781595 0.802743 -1.584747 23 1 0 -4.135072 -0.975146 -0.066343 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2565079 0.4687227 0.4374497 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 341.3576994467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003747 0.002001 -0.000325 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590059551668E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9984 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 0.000041081 -0.000089426 0.000011192 2 6 -0.000315268 0.001332073 0.001267501 3 6 0.000024224 -0.001185549 -0.000426731 4 1 -0.000009584 -0.000001972 -0.000021458 5 1 -0.000451134 0.000361407 0.000068288 6 1 -0.000014868 0.000013387 -0.000223672 7 1 -0.000043885 -0.000027491 -0.000001927 8 8 0.000218843 0.000046541 0.000027151 9 8 0.000176274 -0.000466757 -0.000668859 10 6 -0.000026220 0.000511775 0.000106830 11 6 0.000319255 0.000027289 0.000146857 12 6 -0.000193010 -0.000074944 -0.000401448 13 6 0.000203177 0.000188307 0.000048014 14 6 -0.000046366 -0.000512567 -0.000245711 15 6 -0.000035783 -0.000102973 0.000037706 16 1 -0.000016481 0.000026633 0.000041770 17 1 0.000031343 0.000011215 0.000018061 18 1 -0.000124898 0.000003620 -0.000050059 19 1 0.000022078 0.000138452 -0.000033264 20 1 0.000051209 -0.000100894 0.000153225 21 1 0.000180648 -0.000018719 0.000166494 22 1 -0.000022320 -0.000097301 0.000009671 23 1 0.000031685 0.000017895 -0.000029631 ------------------------------------------------------------------- Cartesian Forces: Max 0.001332073 RMS 0.000327266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001231998 RMS 0.000151522 Search for a saddle point. Step number 124 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 117 118 119 120 121 122 123 124 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00027 0.00001 0.00010 0.00066 0.00099 Eigenvalues --- 0.00514 0.00592 0.00759 0.00890 0.01050 Eigenvalues --- 0.01432 0.01488 0.01566 0.01638 0.01870 Eigenvalues --- 0.02139 0.02269 0.02436 0.02645 0.02905 Eigenvalues --- 0.03069 0.03438 0.03823 0.03969 0.04529 Eigenvalues --- 0.04869 0.05544 0.05634 0.05673 0.05798 Eigenvalues --- 0.06374 0.07258 0.08488 0.08645 0.08889 Eigenvalues --- 0.09957 0.10196 0.11283 0.13024 0.18498 Eigenvalues --- 0.20413 0.21583 0.22374 0.22888 0.23572 Eigenvalues --- 0.23920 0.25077 0.25310 0.26217 0.26480 Eigenvalues --- 0.26599 0.27593 0.28411 0.29162 0.30207 Eigenvalues --- 0.31641 0.32247 0.32715 0.39276 0.42129 Eigenvalues --- 0.57835 0.59029 0.67655 Eigenvectors required to have negative eigenvalues: R14 D37 D36 R12 D24 1 -0.31379 0.28319 0.26327 0.24993 -0.24339 D26 D35 D22 D41 D23 1 -0.24289 0.24288 0.21671 0.21626 0.21212 RFO step: Lambda0=2.051317060D-06 Lambda=-1.82331840D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.365 Iteration 1 RMS(Cart)= 0.03257634 RMS(Int)= 0.00031214 Iteration 2 RMS(Cart)= 0.00037986 RMS(Int)= 0.00013432 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00013432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07369 -0.00002 0.00000 -0.00001 -0.00001 2.07368 R2 2.07370 -0.00003 0.00000 -0.00001 -0.00001 2.07369 R3 2.75670 -0.00017 0.00000 -0.00106 -0.00107 2.75563 R4 2.75632 0.00006 0.00000 -0.00066 -0.00068 2.75564 R5 2.53923 0.00123 0.00000 0.00157 0.00155 2.54078 R6 2.01928 0.00039 0.00000 0.00006 -0.00004 2.01924 R7 2.65255 0.00011 0.00000 0.00071 0.00071 2.65325 R8 7.60440 -0.00009 0.00000 -0.07851 -0.07850 7.52589 R9 2.02050 -0.00013 0.00000 -0.00056 -0.00054 2.01996 R10 2.65339 0.00010 0.00000 -0.00003 -0.00002 2.65337 R11 6.17626 -0.00015 0.00000 -0.06407 -0.06399 6.11227 R12 7.36466 -0.00001 0.00000 -0.15848 -0.15862 7.20604 R13 5.87810 -0.00001 0.00000 -0.07685 -0.07646 5.80164 R14 7.64419 -0.00013 0.00000 -0.19984 -0.20009 7.44410 R15 2.76709 0.00030 0.00000 0.00063 0.00067 2.76777 R16 2.53681 -0.00014 0.00000 0.00010 0.00009 2.53689 R17 2.05534 0.00004 0.00000 0.00002 0.00002 2.05536 R18 2.53592 0.00053 0.00000 0.00058 0.00061 2.53654 R19 2.05578 0.00003 0.00000 -0.00003 -0.00003 2.05574 R20 2.83792 -0.00016 0.00000 -0.00069 -0.00055 2.83737 R21 2.05479 0.00000 0.00000 0.00004 0.00004 2.05483 R22 2.91261 -0.00046 0.00000 -0.00092 -0.00089 2.91172 R23 2.09268 0.00001 0.00000 0.00027 0.00009 2.09277 R24 2.10243 -0.00004 0.00000 0.00000 0.00000 2.10243 R25 2.83704 0.00026 0.00000 0.00019 0.00019 2.83723 R26 2.10151 -0.00009 0.00000 0.00000 0.00000 2.10151 R27 2.09369 -0.00003 0.00000 0.00001 0.00001 2.09369 R28 2.05488 -0.00002 0.00000 -0.00005 -0.00005 2.05482 A1 2.03243 0.00001 0.00000 -0.00001 -0.00001 2.03241 A2 1.89211 0.00000 0.00000 0.00039 0.00040 1.89250 A3 1.89166 0.00001 0.00000 0.00035 0.00035 1.89201 A4 1.89208 -0.00008 0.00000 -0.00013 -0.00013 1.89195 A5 1.89268 -0.00001 0.00000 -0.00014 -0.00013 1.89255 A6 1.85516 0.00008 0.00000 -0.00051 -0.00053 1.85463 A7 2.37925 0.00012 0.00000 0.00062 0.00060 2.37985 A8 1.93340 -0.00059 0.00000 -0.00271 -0.00270 1.93070 A9 1.69388 0.00000 0.00000 -0.00744 -0.00741 1.68646 A10 1.97050 0.00047 0.00000 0.00211 0.00212 1.97262 A11 2.65494 0.00059 0.00000 0.00984 0.00979 2.66473 A12 2.37911 -0.00008 0.00000 0.00049 0.00061 2.37972 A13 1.92939 0.00009 0.00000 0.00109 0.00106 1.93045 A14 1.97465 -0.00001 0.00000 -0.00158 -0.00167 1.97299 A15 1.81405 -0.00019 0.00000 -0.02369 -0.02372 1.79033 A16 0.57798 0.00002 0.00000 0.01394 0.01401 0.59199 A17 2.28213 -0.00005 0.00000 0.00665 0.00636 2.28850 A18 2.48401 -0.00006 0.00000 0.01194 0.01172 2.49572 A19 0.55411 0.00000 0.00000 0.02040 0.02051 0.57462 A20 1.85433 0.00005 0.00000 0.00019 0.00021 1.85454 A21 1.85248 0.00037 0.00000 0.00196 0.00196 1.85444 A22 2.10609 -0.00013 0.00000 -0.00035 -0.00053 2.10556 A23 2.04063 0.00009 0.00000 0.00024 0.00033 2.04096 A24 2.13639 0.00005 0.00000 0.00012 0.00021 2.13660 A25 2.10493 -0.00004 0.00000 -0.00006 -0.00024 2.10469 A26 2.04170 -0.00001 0.00000 0.00001 0.00011 2.04181 A27 2.13654 0.00005 0.00000 0.00004 0.00014 2.13668 A28 1.25239 0.00007 0.00000 0.03061 0.03080 1.28319 A29 1.97785 0.00002 0.00000 -0.04181 -0.04179 1.93606 A30 1.53795 -0.00004 0.00000 0.00893 0.00888 1.54683 A31 2.12827 -0.00005 0.00000 0.00047 0.00077 2.12904 A32 2.13512 0.00009 0.00000 0.00061 0.00034 2.13546 A33 2.01924 -0.00005 0.00000 -0.00111 -0.00114 2.01809 A34 1.98104 0.00005 0.00000 -0.00033 -0.00047 1.98056 A35 1.92618 0.00003 0.00000 0.00053 0.00064 1.92682 A36 1.88260 0.00003 0.00000 0.00041 0.00046 1.88306 A37 1.91129 -0.00003 0.00000 -0.00004 -0.00001 1.91128 A38 1.91114 -0.00007 0.00000 0.00000 0.00006 1.91120 A39 1.84651 -0.00002 0.00000 -0.00060 -0.00069 1.84583 A40 1.97945 0.00015 0.00000 0.00103 0.00083 1.98028 A41 1.91442 -0.00003 0.00000 -0.00048 -0.00037 1.91405 A42 1.90881 -0.00012 0.00000 -0.00082 -0.00077 1.90804 A43 1.88840 -0.00005 0.00000 -0.00037 -0.00034 1.88807 A44 1.92337 -0.00002 0.00000 -0.00011 0.00000 1.92337 A45 1.84444 0.00006 0.00000 0.00074 0.00064 1.84508 A46 0.98630 -0.00001 0.00000 0.03305 0.03310 1.01940 A47 1.84002 -0.00006 0.00000 -0.02835 -0.02843 1.81158 A48 1.87953 -0.00001 0.00000 -0.00494 -0.00494 1.87459 A49 1.00815 -0.00001 0.00000 0.03155 0.03162 1.03976 A50 2.01773 0.00000 0.00000 -0.02559 -0.02567 1.99206 A51 1.69035 -0.00009 0.00000 -0.00819 -0.00820 1.68215 A52 2.12880 0.00002 0.00000 -0.00034 0.00005 2.12885 A53 2.13799 -0.00011 0.00000 -0.00155 -0.00162 2.13636 A54 2.01612 0.00010 0.00000 0.00184 0.00153 2.01765 A55 1.35026 0.00002 0.00000 0.01626 0.01612 1.36638 A56 1.65771 0.00005 0.00000 0.02066 0.02057 1.67829 D1 2.03189 0.00003 0.00000 -0.00084 -0.00084 2.03105 D2 -2.03008 -0.00001 0.00000 -0.00068 -0.00067 -2.03075 D3 0.00149 -0.00002 0.00000 -0.00117 -0.00116 0.00033 D4 -2.03531 0.00001 0.00000 0.00143 0.00143 -2.03388 D5 2.02655 0.00000 0.00000 0.00130 0.00130 2.02785 D6 -0.00461 0.00005 0.00000 0.00179 0.00179 -0.00282 D7 -0.00470 0.00004 0.00000 -0.00167 -0.00161 -0.00631 D8 -3.13744 -0.00003 0.00000 -0.00224 -0.00221 -3.13965 D9 3.12717 0.00013 0.00000 0.00170 0.00173 3.12890 D10 -0.00558 0.00006 0.00000 0.00112 0.00113 -0.00444 D11 -0.04567 0.00010 0.00000 -0.00288 -0.00274 -0.04841 D12 3.10477 0.00004 0.00000 -0.00346 -0.00334 3.10143 D13 -0.49857 0.00012 0.00000 -0.00689 -0.00681 -0.50538 D14 2.65290 0.00003 0.00000 -0.01028 -0.01019 2.64271 D15 0.00632 -0.00007 0.00000 -0.00182 -0.00183 0.00448 D16 3.14062 -0.00001 0.00000 0.00070 0.00067 3.14129 D17 -3.06893 0.00006 0.00000 0.00921 0.00918 -3.05975 D18 1.48922 0.00012 0.00000 0.00516 0.00500 1.49422 D19 -0.57775 0.00006 0.00000 -0.01007 -0.00991 -0.58766 D20 -2.73934 -0.00001 0.00000 0.00658 0.00652 -2.73282 D21 -1.71488 -0.00002 0.00000 -0.00524 -0.00539 -1.72026 D22 2.50134 -0.00008 0.00000 -0.02047 -0.02029 2.48104 D23 0.33974 -0.00015 0.00000 -0.00382 -0.00386 0.33589 D24 -0.41405 -0.00003 0.00000 -0.00947 -0.00960 -0.42365 D25 0.35197 -0.00008 0.00000 0.02920 0.02955 0.38152 D26 2.71853 0.00004 0.00000 -0.00887 -0.00899 2.70955 D27 -2.79863 -0.00001 0.00000 0.02980 0.03016 -2.76847 D28 0.00240 -0.00003 0.00000 0.00009 0.00007 0.00246 D29 -3.13255 -0.00007 0.00000 -0.00036 -0.00039 -3.13294 D30 2.24368 -0.00001 0.00000 0.00869 0.00843 2.25211 D31 0.27016 -0.00003 0.00000 -0.01118 -0.01106 0.25910 D32 -1.86950 -0.00009 0.00000 0.00339 0.00323 -1.86627 D33 2.16465 -0.00010 0.00000 0.00864 0.00863 2.17328 D34 -0.33222 -0.00001 0.00000 0.00906 0.00912 -0.32309 D35 -0.30229 0.00000 0.00000 0.00186 0.00241 -0.29988 D36 1.75157 -0.00003 0.00000 0.01809 0.01804 1.76961 D37 -2.48482 -0.00010 0.00000 0.01330 0.01334 -2.47148 D38 -2.50771 0.00005 0.00000 -0.00932 -0.00915 -2.51686 D39 -0.45385 0.00002 0.00000 0.00691 0.00648 -0.44737 D40 1.59295 -0.00005 0.00000 0.00212 0.00179 1.59473 D41 -0.91414 -0.00006 0.00000 -0.02403 -0.02417 -0.93831 D42 0.59382 -0.00007 0.00000 -0.00011 -0.00008 0.59374 D43 -0.18246 0.00002 0.00000 0.00023 0.00021 -0.18224 D44 2.96292 0.00005 0.00000 0.00009 0.00016 2.96307 D45 2.94650 0.00002 0.00000 0.00084 0.00079 2.94729 D46 -0.19131 0.00005 0.00000 0.00070 0.00073 -0.19058 D47 -1.55905 0.00009 0.00000 0.01674 0.01669 -1.54235 D48 -1.80632 0.00000 0.00000 0.01659 0.01642 -1.78991 D49 -0.02527 -0.00001 0.00000 -0.00023 -0.00022 -0.02548 D50 -3.14037 0.00004 0.00000 0.00159 0.00163 -3.13874 D51 1.59589 0.00009 0.00000 0.01610 0.01609 1.61197 D52 1.34861 0.00000 0.00000 0.01594 0.01581 1.36442 D53 3.12967 -0.00001 0.00000 -0.00087 -0.00082 3.12885 D54 0.01457 0.00004 0.00000 0.00095 0.00103 0.01559 D55 1.83269 0.00011 0.00000 -0.03237 -0.03205 1.80064 D56 -0.02788 0.00004 0.00000 0.00052 0.00046 -0.02742 D57 -3.13193 0.00007 0.00000 0.00141 0.00148 -3.13045 D58 -1.31289 0.00008 0.00000 -0.03223 -0.03199 -1.34488 D59 3.10972 0.00001 0.00000 0.00066 0.00052 3.11024 D60 0.00567 0.00003 0.00000 0.00155 0.00154 0.00721 D61 -1.03583 -0.00011 0.00000 -0.01507 -0.01487 -1.05070 D62 1.11716 -0.00009 0.00000 -0.01494 -0.01475 1.10241 D63 3.12661 -0.00007 0.00000 -0.01514 -0.01497 3.11164 D64 0.40162 -0.00002 0.00000 -0.00115 -0.00103 0.40059 D65 2.55461 0.00000 0.00000 -0.00102 -0.00091 2.55370 D66 -1.71912 0.00001 0.00000 -0.00122 -0.00113 -1.72026 D67 -2.77517 -0.00004 0.00000 -0.00195 -0.00196 -2.77714 D68 -0.62218 -0.00003 0.00000 -0.00183 -0.00184 -0.62402 D69 1.38727 -0.00001 0.00000 -0.00203 -0.00207 1.38521 D70 -0.55805 -0.00005 0.00000 0.00078 0.00080 -0.55724 D71 1.55538 -0.00003 0.00000 0.00066 0.00067 1.55605 D72 -2.71251 -0.00004 0.00000 0.00081 0.00080 -2.71171 D73 -2.71917 -0.00010 0.00000 0.00034 0.00032 -2.71885 D74 -0.60575 -0.00009 0.00000 0.00022 0.00019 -0.60556 D75 1.40955 -0.00009 0.00000 0.00038 0.00032 1.40987 D76 1.54667 -0.00003 0.00000 0.00108 0.00112 1.54779 D77 -2.62309 -0.00001 0.00000 0.00096 0.00099 -2.62210 D78 -0.60780 -0.00002 0.00000 0.00112 0.00112 -0.60668 D79 -0.70820 0.00004 0.00000 -0.01727 -0.01709 -0.72529 D80 1.48479 0.00010 0.00000 -0.01733 -0.01726 1.46753 D81 -2.74025 -0.00001 0.00000 -0.01769 -0.01757 -2.75783 D82 1.44305 0.00001 0.00000 0.02296 0.02278 1.46583 D83 1.56007 0.00006 0.00000 0.02574 0.02559 1.58566 D84 0.39877 0.00006 0.00000 -0.00012 -0.00008 0.39869 D85 -2.76758 0.00001 0.00000 -0.00187 -0.00185 -2.76944 D86 -0.68495 -0.00002 0.00000 0.02316 0.02295 -0.66200 D87 -0.56793 0.00003 0.00000 0.02594 0.02576 -0.54217 D88 -1.72922 0.00003 0.00000 0.00007 0.00009 -1.72914 D89 1.38761 -0.00002 0.00000 -0.00168 -0.00169 1.38592 D90 -2.69368 -0.00005 0.00000 0.02254 0.02237 -2.67131 D91 -2.57666 -0.00001 0.00000 0.02532 0.02518 -2.55148 D92 2.54523 0.00000 0.00000 -0.00054 -0.00049 2.54474 D93 -0.62112 -0.00005 0.00000 -0.00229 -0.00226 -0.62339 D94 -1.74685 -0.00017 0.00000 -0.00763 -0.00778 -1.75464 D95 0.42062 -0.00003 0.00000 -0.00691 -0.00721 0.41340 D96 2.48049 -0.00004 0.00000 -0.00684 -0.00704 2.47345 Item Value Threshold Converged? Maximum Force 0.001232 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.151716 0.001800 NO RMS Displacement 0.032566 0.001200 NO Predicted change in Energy=-6.301992D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.919443 -0.097984 -0.435990 2 6 0 1.815941 0.654781 0.066331 3 6 0 1.673574 -0.530009 -0.553136 4 1 0 4.534999 -0.577572 0.335534 5 1 0 1.165299 1.389031 0.489790 6 1 0 0.859044 -1.160806 -0.838126 7 1 0 4.451940 0.297388 -1.310237 8 8 0 2.926765 -1.060908 -0.898334 9 8 0 3.173890 0.992376 0.181814 10 6 0 -1.396030 0.681189 1.386795 11 6 0 -1.268599 -0.767530 1.213172 12 6 0 -1.989193 -1.409699 0.280397 13 6 0 -2.974419 -0.692493 -0.596738 14 6 0 -2.689541 0.815477 -0.734495 15 6 0 -2.069016 1.421007 0.491264 16 1 0 -0.933807 1.114018 2.271097 17 1 0 -0.573892 -1.284423 1.871675 18 1 0 -1.924739 -2.485196 0.133692 19 1 0 -3.005454 -1.156326 -1.601888 20 1 0 -2.004125 0.990014 -1.592656 21 1 0 -2.179157 2.498227 0.590417 22 1 0 -3.629320 1.344384 -0.988647 23 1 0 -3.988584 -0.840917 -0.164042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289913 0.000000 3 C 2.290043 1.344521 0.000000 4 H 1.097344 2.997406 2.996623 0.000000 5 H 3.263983 1.068538 2.242488 3.904638 0.000000 6 H 3.264559 2.242778 1.068917 3.902600 2.891163 7 H 1.097352 2.995190 2.996182 1.865748 3.903049 8 O 1.458216 2.260111 1.404103 2.083858 3.321423 9 O 1.458223 1.404042 2.260256 2.083503 2.070416 10 C 5.673086 3.472906 3.827898 6.153595 2.804651 11 C 5.484871 3.585052 3.439861 5.872656 3.331350 12 C 6.094734 4.334391 3.858042 6.577276 4.222269 13 C 6.921315 5.020195 4.651036 7.567939 4.759259 14 C 6.678487 4.578920 4.569464 7.435021 4.085049 15 C 6.247301 3.982532 4.347898 6.901564 3.234474 16 H 5.687821 3.554294 4.180617 6.042824 2.766755 17 H 5.188739 3.568064 3.391158 5.381462 3.475881 18 H 6.338594 4.884330 4.152390 6.738545 4.968377 19 H 7.101662 5.413771 4.835851 7.806856 5.314992 20 H 6.132721 4.178220 4.112972 6.995383 3.813272 21 H 6.707215 4.431000 5.032044 7.389546 3.525029 22 H 7.705172 5.589222 5.641251 8.491377 5.017584 23 H 7.947502 5.998557 5.684021 8.542271 5.653554 6 7 8 9 10 6 H 0.000000 7 H 3.906165 0.000000 8 O 2.071009 2.083456 0.000000 9 O 3.321895 2.083899 2.333188 0.000000 10 C 3.664502 6.451360 5.190692 4.736348 0.000000 11 C 2.981502 6.342414 4.705913 4.888423 1.464639 12 C 3.070096 6.850727 5.067317 5.695358 2.438805 13 C 3.869499 7.525939 5.920360 6.422354 2.883179 14 C 4.063113 7.183359 5.923729 5.937233 2.488187 15 C 4.123902 6.857900 5.748802 5.269493 1.342467 16 H 4.249283 6.519135 5.447901 4.610106 1.087649 17 H 3.067834 6.155134 4.469621 4.699502 2.185096 18 H 3.232318 7.105613 5.160501 6.171859 3.446127 19 H 3.939251 7.603359 5.974556 6.781063 3.859914 20 H 3.659655 6.499252 5.385355 5.473627 3.056514 21 H 4.965876 7.240692 6.399552 5.575810 2.132870 22 H 5.142378 8.155145 6.983971 6.912131 3.327182 23 H 4.904713 8.593716 6.957704 7.401460 3.382786 11 12 13 14 15 11 C 0.000000 12 C 1.342277 0.000000 13 C 2.488218 1.501473 0.000000 14 C 2.884162 2.543993 1.540813 0.000000 15 C 2.439572 2.839671 2.543695 1.501400 0.000000 16 H 2.184379 3.383175 3.956268 3.493610 2.133248 17 H 1.087852 2.133292 3.493704 3.959503 3.385303 18 H 2.132176 1.087369 2.202077 3.497587 3.925187 19 H 3.330525 2.154062 1.107444 2.177196 3.449760 20 H 3.391552 3.044203 2.182693 1.112069 2.129011 21 H 3.447043 3.924804 3.496065 2.201711 1.087367 22 H 3.857615 3.447531 2.175168 1.107936 2.151873 23 H 3.049659 2.125701 1.112558 2.180956 3.038168 16 17 18 19 20 16 H 0.000000 17 H 2.457966 0.000000 18 H 4.301720 2.507434 0.000000 19 H 4.944310 4.241997 2.438459 0.000000 20 H 4.011177 4.384086 3.881193 2.368443 0.000000 21 H 2.508309 4.304293 5.010772 4.341052 2.659163 22 H 4.236130 4.942440 4.339462 2.649307 1.769651 23 H 4.368448 4.000120 2.655515 1.770150 3.054721 21 22 23 21 H 0.000000 22 H 2.434702 0.000000 23 H 3.872095 2.363173 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.799576 -0.113678 -0.121762 2 6 0 1.657429 0.693410 -0.062433 3 6 0 1.572910 -0.638430 -0.226119 4 1 0 4.360164 -0.265661 0.809262 5 1 0 0.970081 1.506665 0.026701 6 1 0 0.787928 -1.357769 -0.320659 7 1 0 4.392248 -0.036176 -1.042041 8 8 0 2.853333 -1.212580 -0.274836 9 8 0 2.999712 1.097903 0.015004 10 6 0 -1.644423 1.073489 0.944738 11 6 0 -1.490789 -0.336882 1.308633 12 6 0 -2.133539 -1.293709 0.620839 13 6 0 -3.057072 -0.970405 -0.518012 14 6 0 -2.776834 0.399271 -1.165748 15 6 0 -2.255440 1.422441 -0.198550 16 1 0 -1.253720 1.808399 1.644909 17 1 0 -0.842472 -0.561069 2.152935 18 1 0 -2.048214 -2.348135 0.872386 19 1 0 -3.008483 -1.761939 -1.291023 20 1 0 -2.030812 0.281634 -1.982027 21 1 0 -2.382780 2.459960 -0.498058 22 1 0 -3.699885 0.769683 -1.653900 23 1 0 -4.099326 -0.991219 -0.129350 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2245493 0.4758512 0.4447994 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 341.8919324606 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.005880 0.002341 0.000083 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590654415137E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 0.9984 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 -0.000007566 0.000005726 -0.000005065 2 6 0.000179039 0.000088341 0.000383147 3 6 -0.000049368 -0.000431356 -0.000045543 4 1 -0.000004384 0.000004909 0.000002413 5 1 -0.000289725 0.000260751 0.000130756 6 1 -0.000242791 -0.000031719 -0.000150887 7 1 0.000006514 0.000003191 -0.000003640 8 8 -0.000027464 -0.000045130 0.000019810 9 8 0.000010946 0.000116563 -0.000254124 10 6 -0.000020262 0.000177085 -0.000039190 11 6 0.000016861 0.000080252 -0.000081273 12 6 0.000056007 -0.000101755 -0.000056275 13 6 0.000131074 0.000137183 0.000093880 14 6 -0.000023617 -0.000156426 -0.000238118 15 6 0.000148782 -0.000154256 0.000091714 16 1 -0.000013324 -0.000013945 0.000005095 17 1 0.000009134 0.000020344 -0.000015713 18 1 -0.000008604 -0.000009014 -0.000002686 19 1 0.000061682 0.000102609 -0.000017912 20 1 0.000027119 -0.000039213 0.000124337 21 1 0.000011331 -0.000008977 0.000055920 22 1 0.000003645 0.000000191 -0.000013809 23 1 0.000024969 -0.000005354 0.000017162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431356 RMS 0.000119966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410828 RMS 0.000054406 Search for a saddle point. Step number 125 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 116 117 118 119 120 122 124 125 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00016 -0.00002 0.00007 0.00064 0.00104 Eigenvalues --- 0.00515 0.00593 0.00762 0.00890 0.01047 Eigenvalues --- 0.01434 0.01496 0.01567 0.01640 0.01871 Eigenvalues --- 0.02138 0.02270 0.02428 0.02648 0.02902 Eigenvalues --- 0.03075 0.03449 0.03844 0.03986 0.04553 Eigenvalues --- 0.04874 0.05561 0.05654 0.05675 0.05810 Eigenvalues --- 0.06461 0.07259 0.08489 0.08699 0.08890 Eigenvalues --- 0.09966 0.10199 0.11293 0.12983 0.18535 Eigenvalues --- 0.20454 0.21589 0.22346 0.22934 0.23621 Eigenvalues --- 0.23922 0.25076 0.25305 0.26224 0.26486 Eigenvalues --- 0.26604 0.27600 0.28410 0.29207 0.30269 Eigenvalues --- 0.31758 0.32263 0.32715 0.39291 0.42129 Eigenvalues --- 0.57940 0.59039 0.67733 Eigenvectors required to have negative eigenvalues: R12 R14 R11 R8 R13 1 0.53580 0.43976 0.40288 0.34208 0.19419 D25 D27 D13 D22 D17 1 -0.14690 -0.13154 0.10515 0.09284 -0.09244 RFO step: Lambda0=9.100018084D-05 Lambda=-5.06141203D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.348 Iteration 1 RMS(Cart)= 0.03043651 RMS(Int)= 0.00121145 Iteration 2 RMS(Cart)= 0.00131539 RMS(Int)= 0.00041823 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00041822 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07368 0.00000 0.00000 -0.00001 -0.00001 2.07367 R2 2.07369 0.00001 0.00000 0.00003 0.00003 2.07373 R3 2.75563 0.00005 0.00000 -0.00092 -0.00088 2.75475 R4 2.75564 0.00004 0.00000 -0.00084 -0.00084 2.75481 R5 2.54078 0.00041 0.00000 0.00174 0.00224 2.54302 R6 2.01924 0.00028 0.00000 0.00001 0.00098 2.02023 R7 2.65325 -0.00001 0.00000 0.00070 0.00065 2.65391 R8 7.52589 -0.00003 0.00000 0.05735 0.05620 7.58210 R9 2.01996 0.00001 0.00000 -0.00011 0.00061 2.02057 R10 2.65337 -0.00003 0.00000 -0.00010 -0.00008 2.65329 R11 6.11227 -0.00013 0.00000 0.14303 0.14409 6.25636 R12 7.20604 -0.00001 0.00000 0.20145 0.20106 7.40710 R13 5.80164 -0.00012 0.00000 -0.02563 -0.02567 5.77597 R14 7.44410 -0.00014 0.00000 -0.07182 -0.07100 7.37311 R15 2.76777 0.00005 0.00000 0.00086 0.00087 2.76863 R16 2.53689 -0.00015 0.00000 0.00027 0.00024 2.53714 R17 2.05536 -0.00001 0.00000 -0.00011 -0.00011 2.05525 R18 2.53654 0.00006 0.00000 0.00068 0.00071 2.53725 R19 2.05574 -0.00001 0.00000 0.00001 0.00001 2.05576 R20 2.83737 -0.00005 0.00000 -0.00075 -0.00130 2.83608 R21 2.05483 0.00001 0.00000 0.00005 0.00005 2.05487 R22 2.91172 -0.00019 0.00000 -0.00130 -0.00203 2.90968 R23 2.09277 0.00002 0.00000 0.00032 0.00002 2.09278 R24 2.10243 -0.00002 0.00000 -0.00002 -0.00002 2.10241 R25 2.83723 0.00007 0.00000 0.00003 -0.00003 2.83721 R26 2.10151 -0.00009 0.00000 -0.00054 -0.00106 2.10045 R27 2.09369 0.00000 0.00000 0.00005 0.00005 2.09374 R28 2.05482 0.00000 0.00000 -0.00006 -0.00006 2.05476 A1 2.03241 0.00000 0.00000 -0.00003 -0.00003 2.03239 A2 1.89250 -0.00001 0.00000 0.00021 0.00009 1.89260 A3 1.89201 -0.00003 0.00000 0.00037 0.00038 1.89239 A4 1.89195 -0.00002 0.00000 0.00004 0.00012 1.89207 A5 1.89255 -0.00002 0.00000 -0.00011 -0.00015 1.89240 A6 1.85463 0.00008 0.00000 -0.00054 -0.00047 1.85416 A7 2.37985 0.00001 0.00000 0.00138 0.00148 2.38132 A8 1.93070 -0.00004 0.00000 -0.00208 -0.00199 1.92871 A9 1.68646 -0.00004 0.00000 -0.05362 -0.05393 1.63253 A10 1.97262 0.00003 0.00000 0.00072 0.00052 1.97315 A11 2.66473 0.00008 0.00000 0.05560 0.05585 2.72057 A12 2.37972 0.00002 0.00000 0.00218 0.00266 2.38238 A13 1.93045 -0.00004 0.00000 0.00037 0.00014 1.93059 A14 1.97299 0.00002 0.00000 -0.00255 -0.00281 1.97018 A15 1.79033 -0.00008 0.00000 -0.05242 -0.05284 1.73749 A16 0.59199 0.00000 0.00000 -0.01835 -0.01798 0.57401 A17 2.28850 -0.00004 0.00000 0.03463 0.03346 2.32196 A18 2.49572 -0.00005 0.00000 0.07134 0.07084 2.56656 A19 0.57462 0.00001 0.00000 0.00734 0.00707 0.58169 A20 1.85454 0.00000 0.00000 0.00060 0.00071 1.85525 A21 1.85444 0.00000 0.00000 0.00166 0.00162 1.85605 A22 2.10556 -0.00005 0.00000 -0.00033 -0.00049 2.10506 A23 2.04096 0.00001 0.00000 0.00019 0.00028 2.04123 A24 2.13660 0.00003 0.00000 0.00014 0.00022 2.13682 A25 2.10469 0.00003 0.00000 0.00003 0.00007 2.10476 A26 2.04181 -0.00003 0.00000 0.00006 0.00003 2.04184 A27 2.13668 0.00000 0.00000 -0.00008 -0.00010 2.13658 A28 1.28319 0.00003 0.00000 -0.00824 -0.00892 1.27428 A29 1.93606 0.00000 0.00000 -0.02900 -0.02861 1.90745 A30 1.54683 -0.00003 0.00000 0.03622 0.03651 1.58335 A31 2.12904 -0.00007 0.00000 0.00006 0.00007 2.12911 A32 2.13546 0.00005 0.00000 0.00083 0.00077 2.13623 A33 2.01809 0.00002 0.00000 -0.00091 -0.00084 2.01725 A34 1.98056 0.00005 0.00000 0.00037 0.00047 1.98104 A35 1.92682 0.00002 0.00000 0.00008 -0.00016 1.92665 A36 1.88306 -0.00001 0.00000 0.00016 0.00010 1.88317 A37 1.91128 -0.00005 0.00000 -0.00019 -0.00032 1.91096 A38 1.91120 -0.00002 0.00000 -0.00013 -0.00004 1.91116 A39 1.84583 0.00000 0.00000 -0.00034 -0.00008 1.84575 A40 1.98028 0.00000 0.00000 0.00087 0.00110 1.98138 A41 1.91405 0.00003 0.00000 -0.00034 -0.00074 1.91330 A42 1.90804 -0.00002 0.00000 -0.00039 -0.00023 1.90781 A43 1.88807 -0.00002 0.00000 -0.00014 -0.00011 1.88795 A44 1.92337 0.00000 0.00000 -0.00036 -0.00039 1.92298 A45 1.84508 0.00002 0.00000 0.00033 0.00032 1.84540 A46 1.01940 -0.00001 0.00000 -0.00361 -0.00345 1.01596 A47 1.81158 -0.00001 0.00000 0.01562 0.01533 1.82691 A48 1.87459 0.00001 0.00000 -0.01437 -0.01432 1.86027 A49 1.03976 -0.00001 0.00000 -0.00604 -0.00588 1.03388 A50 1.99206 0.00003 0.00000 0.02641 0.02577 2.01784 A51 1.68215 -0.00003 0.00000 -0.02033 -0.01985 1.66230 A52 2.12885 0.00002 0.00000 -0.00025 -0.00033 2.12853 A53 2.13636 -0.00002 0.00000 -0.00092 -0.00085 2.13551 A54 2.01765 0.00000 0.00000 0.00112 0.00113 2.01878 A55 1.36638 -0.00001 0.00000 -0.00788 -0.00830 1.35809 A56 1.67829 0.00001 0.00000 -0.00248 -0.00246 1.67582 D1 2.03105 0.00001 0.00000 0.00017 0.00011 2.03116 D2 -2.03075 -0.00001 0.00000 0.00030 0.00022 -2.03053 D3 0.00033 0.00000 0.00000 -0.00008 -0.00013 0.00019 D4 -2.03388 0.00000 0.00000 0.00091 0.00079 -2.03309 D5 2.02785 0.00003 0.00000 0.00077 0.00067 2.02852 D6 -0.00282 0.00002 0.00000 0.00105 0.00084 -0.00198 D7 -0.00631 0.00003 0.00000 -0.00393 -0.00514 -0.01145 D8 -3.13965 0.00000 0.00000 -0.00379 -0.00435 3.13919 D9 3.12890 0.00007 0.00000 0.00160 0.00046 3.12936 D10 -0.00444 0.00004 0.00000 0.00174 0.00126 -0.00318 D11 -0.04841 0.00004 0.00000 0.00215 0.00165 -0.04676 D12 3.10143 0.00001 0.00000 0.00228 0.00245 3.10388 D13 -0.50538 0.00002 0.00000 0.04342 0.04193 -0.46345 D14 2.64271 -0.00002 0.00000 0.03781 0.03623 2.67894 D15 0.00448 -0.00004 0.00000 -0.00172 -0.00130 0.00318 D16 3.14129 -0.00001 0.00000 0.00243 0.00291 -3.13899 D17 -3.05975 0.00004 0.00000 0.00592 0.00575 -3.05399 D18 1.49422 0.00003 0.00000 0.02872 0.02795 1.52216 D19 -0.58766 0.00000 0.00000 0.03765 0.03682 -0.55085 D20 -2.73282 0.00000 0.00000 0.03516 0.03457 -2.69825 D21 -1.72026 -0.00005 0.00000 0.02192 0.02163 -1.69864 D22 2.48104 -0.00008 0.00000 0.03085 0.03050 2.51154 D23 0.33589 -0.00008 0.00000 0.02835 0.02825 0.36413 D24 -0.42365 -0.00001 0.00000 -0.06505 -0.06580 -0.48946 D25 0.38152 -0.00003 0.00000 -0.02278 -0.02253 0.35899 D26 2.70955 0.00001 0.00000 -0.06518 -0.06660 2.64294 D27 -2.76847 0.00000 0.00000 -0.02290 -0.02333 -2.79179 D28 0.00246 -0.00003 0.00000 -0.00099 -0.00067 0.00179 D29 -3.13294 -0.00005 0.00000 -0.00091 -0.00010 -3.13304 D30 2.25211 -0.00001 0.00000 -0.01586 -0.01561 2.23650 D31 0.25910 -0.00002 0.00000 -0.00250 -0.00239 0.25671 D32 -1.86627 -0.00001 0.00000 -0.00249 -0.00213 -1.86840 D33 2.17328 -0.00004 0.00000 -0.00285 -0.00195 2.17134 D34 -0.32309 0.00001 0.00000 0.00712 0.00688 -0.31621 D35 -0.29988 0.00004 0.00000 0.07966 0.08019 -0.21969 D36 1.76961 -0.00002 0.00000 0.08119 0.08209 1.85170 D37 -2.47148 -0.00001 0.00000 0.09044 0.09090 -2.38058 D38 -2.51686 0.00007 0.00000 -0.00698 -0.00741 -2.52427 D39 -0.44737 0.00001 0.00000 -0.00545 -0.00551 -0.45288 D40 1.59473 0.00002 0.00000 0.00380 0.00329 1.59803 D41 -0.93831 -0.00002 0.00000 0.03990 0.03970 -0.89861 D42 0.59374 -0.00003 0.00000 0.01597 0.01591 0.60966 D43 -0.18224 -0.00001 0.00000 0.00072 0.00102 -0.18122 D44 2.96307 0.00002 0.00000 0.00055 0.00057 2.96365 D45 2.94729 -0.00002 0.00000 0.00063 0.00104 2.94833 D46 -0.19058 0.00000 0.00000 0.00047 0.00060 -0.18998 D47 -1.54235 0.00002 0.00000 -0.01931 -0.01911 -1.56146 D48 -1.78991 -0.00004 0.00000 -0.03104 -0.03041 -1.82031 D49 -0.02548 -0.00002 0.00000 -0.00050 -0.00054 -0.02602 D50 -3.13874 0.00000 0.00000 0.00145 0.00159 -3.13715 D51 1.61197 0.00003 0.00000 -0.01923 -0.01913 1.59284 D52 1.36442 -0.00002 0.00000 -0.03096 -0.03043 1.33400 D53 3.12885 0.00000 0.00000 -0.00041 -0.00056 3.12828 D54 0.01559 0.00001 0.00000 0.00154 0.00156 0.01715 D55 1.80064 0.00007 0.00000 -0.03866 -0.03887 1.76177 D56 -0.02742 0.00004 0.00000 0.00047 0.00025 -0.02716 D57 -3.13045 0.00003 0.00000 0.00087 0.00054 -3.12991 D58 -1.34488 0.00004 0.00000 -0.03849 -0.03840 -1.38328 D59 3.11024 0.00001 0.00000 0.00064 0.00073 3.11097 D60 0.00721 0.00000 0.00000 0.00104 0.00101 0.00823 D61 -1.05070 -0.00003 0.00000 0.02543 0.02589 -1.02481 D62 1.10241 -0.00003 0.00000 0.02552 0.02569 1.12810 D63 3.11164 -0.00003 0.00000 0.02525 0.02557 3.13721 D64 0.40059 -0.00001 0.00000 -0.00151 -0.00153 0.39906 D65 2.55370 -0.00001 0.00000 -0.00142 -0.00173 2.55197 D66 -1.72026 0.00000 0.00000 -0.00169 -0.00185 -1.72211 D67 -2.77714 0.00000 0.00000 -0.00185 -0.00177 -2.77890 D68 -0.62402 -0.00001 0.00000 -0.00177 -0.00197 -0.62599 D69 1.38521 0.00000 0.00000 -0.00203 -0.00209 1.38312 D70 -0.55724 -0.00003 0.00000 0.00128 0.00146 -0.55578 D71 1.55605 -0.00003 0.00000 0.00145 0.00153 1.55757 D72 -2.71171 -0.00001 0.00000 0.00143 0.00137 -2.71035 D73 -2.71885 -0.00006 0.00000 0.00105 0.00158 -2.71727 D74 -0.60556 -0.00006 0.00000 0.00122 0.00164 -0.60391 D75 1.40987 -0.00004 0.00000 0.00120 0.00148 1.41135 D76 1.54779 -0.00002 0.00000 0.00164 0.00188 1.54967 D77 -2.62210 -0.00003 0.00000 0.00180 0.00194 -2.62016 D78 -0.60668 0.00000 0.00000 0.00179 0.00178 -0.60490 D79 -0.72529 0.00002 0.00000 -0.02736 -0.02730 -0.75260 D80 1.46753 0.00006 0.00000 -0.02697 -0.02704 1.44048 D81 -2.75783 0.00001 0.00000 -0.02740 -0.02730 -2.78513 D82 1.46583 0.00002 0.00000 0.00429 0.00405 1.46988 D83 1.58566 0.00005 0.00000 0.00520 0.00470 1.59035 D84 0.39869 0.00003 0.00000 -0.00048 -0.00067 0.39801 D85 -2.76944 0.00002 0.00000 -0.00234 -0.00269 -2.77213 D86 -0.66200 -0.00001 0.00000 0.00425 0.00436 -0.65764 D87 -0.54217 0.00002 0.00000 0.00516 0.00500 -0.53717 D88 -1.72914 0.00001 0.00000 -0.00052 -0.00037 -1.72951 D89 1.38592 0.00000 0.00000 -0.00238 -0.00239 1.38354 D90 -2.67131 -0.00001 0.00000 0.00413 0.00425 -2.66706 D91 -2.55148 0.00002 0.00000 0.00504 0.00489 -2.54659 D92 2.54474 0.00000 0.00000 -0.00064 -0.00048 2.54426 D93 -0.62339 -0.00001 0.00000 -0.00250 -0.00250 -0.62588 D94 -1.75464 -0.00004 0.00000 -0.01184 -0.01153 -1.76616 D95 0.41340 -0.00003 0.00000 -0.01107 -0.01071 0.40269 D96 2.47345 -0.00004 0.00000 -0.01138 -0.01106 2.46239 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.190023 0.001800 NO RMS Displacement 0.030865 0.001200 NO Predicted change in Energy= 1.136017D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.921999 -0.125540 -0.442112 2 6 0 1.851535 0.693761 0.097883 3 6 0 1.660209 -0.467205 -0.555170 4 1 0 4.523353 -0.650373 0.310931 5 1 0 1.232789 1.442429 0.544575 6 1 0 0.822040 -1.060251 -0.853563 7 1 0 4.463950 0.273930 -1.308676 8 8 0 2.890038 -1.035414 -0.924011 9 8 0 3.222946 0.974285 0.211214 10 6 0 -1.401587 0.681176 1.379394 11 6 0 -1.271607 -0.768842 1.214881 12 6 0 -1.991361 -1.418431 0.286060 13 6 0 -2.977317 -0.708967 -0.595368 14 6 0 -2.696970 0.797951 -0.741639 15 6 0 -2.077169 1.413493 0.479471 16 1 0 -0.939266 1.120790 2.260222 17 1 0 -0.575596 -1.280313 1.876247 18 1 0 -1.925918 -2.494768 0.145926 19 1 0 -3.006144 -1.178460 -1.597964 20 1 0 -2.013085 0.968729 -1.601052 21 1 0 -2.187774 2.491273 0.571392 22 1 0 -3.638553 1.322579 -0.998089 23 1 0 -3.991493 -0.857799 -0.162865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291215 0.000000 3 C 2.290242 1.345706 0.000000 4 H 1.097339 2.998449 2.996878 0.000000 5 H 3.265567 1.069058 2.244733 3.906689 0.000000 6 H 3.263850 2.245365 1.069238 3.901765 2.896016 7 H 1.097370 2.996561 2.996334 1.865742 3.903887 8 O 1.457751 2.261151 1.404061 2.083520 3.323090 9 O 1.457781 1.404388 2.259952 2.083391 2.071475 10 C 5.684121 3.496460 3.799462 6.166000 2.866420 11 C 5.489354 3.625040 3.437967 5.866237 3.407497 12 C 6.096689 4.389147 3.866066 6.559880 4.318158 13 C 6.925636 5.076028 4.643998 7.555453 4.863432 14 C 6.689791 4.626506 4.540969 7.438993 4.184819 15 C 6.261625 4.012274 4.309931 6.917720 3.310725 16 H 5.699810 3.556210 4.147942 6.064401 2.786524 17 H 5.190053 3.598682 3.401729 5.370878 3.529438 18 H 6.336968 4.943499 4.178859 6.709853 5.063386 19 H 7.102380 5.475231 4.834062 7.785634 5.424766 20 H 6.145387 4.230517 4.080302 7.000157 3.919669 21 H 6.723408 4.446490 4.982841 7.414648 3.577854 22 H 7.718037 5.633616 5.610382 8.498399 5.111179 23 H 7.952203 6.051141 5.678750 8.530540 5.751925 6 7 8 9 10 6 H 0.000000 7 H 3.905212 0.000000 8 O 2.069347 2.083158 0.000000 9 O 3.322263 2.083424 2.332049 0.000000 10 C 3.600442 6.464990 5.164340 4.778792 0.000000 11 C 2.957489 6.352349 4.686707 4.924109 1.465098 12 C 3.056511 6.861364 5.043712 5.737568 2.439582 13 C 3.824288 7.539719 5.885613 6.475119 2.883593 14 C 3.981064 7.202424 5.882954 5.998702 2.488059 15 C 4.037549 6.876214 5.713148 5.325043 1.342595 16 H 4.189844 6.530616 5.426981 4.641541 1.087593 17 H 3.074684 6.160880 4.462292 4.720643 2.185535 18 H 3.257007 7.114210 5.144698 6.208816 3.447171 19 H 3.901679 7.615474 5.936299 6.834398 3.859730 20 H 3.565590 6.520753 5.340000 5.540790 3.056088 21 H 4.868551 7.259249 6.360655 5.630885 2.132465 22 H 5.059215 8.175983 6.941767 6.975950 3.326837 23 H 4.867047 8.607451 6.925775 7.452824 3.384468 11 12 13 14 15 11 C 0.000000 12 C 1.342654 0.000000 13 C 2.487978 1.500788 0.000000 14 C 2.883483 2.542911 1.539738 0.000000 15 C 2.439743 2.839817 2.543695 1.501385 0.000000 16 H 2.184925 3.384060 3.956774 3.493554 2.133442 17 H 1.087860 2.133579 3.493362 3.958881 3.385601 18 H 2.132981 1.087393 2.200918 3.496325 3.925383 19 H 3.329941 2.153351 1.107454 2.176023 3.449195 20 H 3.390932 3.043056 2.180781 1.111510 2.128496 21 H 3.446997 3.925019 3.496605 2.202424 1.087333 22 H 3.856645 3.446072 2.174074 1.107962 2.151597 23 H 3.050226 2.125175 1.112547 2.179971 3.039078 16 17 18 19 20 16 H 0.000000 17 H 2.458655 0.000000 18 H 4.303021 2.508442 0.000000 19 H 4.944101 4.241236 2.437357 0.000000 20 H 4.010691 4.383625 3.880121 2.365712 0.000000 21 H 2.507816 4.304256 5.011007 4.340826 2.658603 22 H 4.235972 4.941514 4.337514 2.648582 1.769441 23 H 4.370613 4.000606 2.653605 1.770097 3.052651 21 22 23 21 H 0.000000 22 H 2.435955 0.000000 23 H 3.874122 2.361401 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.801247 -0.166163 -0.116267 2 6 0 1.693416 0.730139 -0.058335 3 6 0 1.555163 -0.595862 -0.241452 4 1 0 4.348828 -0.353866 0.815975 5 1 0 1.040551 1.571556 0.034774 6 1 0 0.743508 -1.283248 -0.350938 7 1 0 4.402749 -0.101276 -1.031803 8 8 0 2.811042 -1.221807 -0.289895 9 8 0 3.051727 1.075401 0.031600 10 6 0 -1.643917 1.093872 0.918977 11 6 0 -1.495802 -0.308343 1.316932 12 6 0 -2.143420 -1.279167 0.652997 13 6 0 -3.066121 -0.980014 -0.492208 14 6 0 -2.782732 0.372107 -1.172098 15 6 0 -2.255826 1.417037 -0.231542 16 1 0 -1.248625 1.844012 1.600072 17 1 0 -0.847233 -0.514822 2.165556 18 1 0 -2.063128 -2.327697 0.929691 19 1 0 -3.020105 -1.789654 -1.246410 20 1 0 -2.039155 0.231957 -1.986288 21 1 0 -2.377674 2.447546 -0.556345 22 1 0 -3.705623 0.733856 -1.667063 23 1 0 -4.108284 -0.988756 -0.102875 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2259508 0.4737760 0.4433917 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 341.7013755130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.007054 -0.000223 0.002321 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590455287858E-01 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -V/T= 0.9984 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 -0.000038175 0.000037849 -0.000015252 2 6 0.000127008 -0.001147245 -0.000595013 3 6 0.000090675 0.000596985 0.000566439 4 1 0.000013566 0.000011982 0.000028488 5 1 0.000039256 -0.000184832 0.000026434 6 1 -0.000352375 0.000192915 0.000039323 7 1 0.000040120 0.000008253 -0.000013848 8 8 -0.000227258 -0.000131294 -0.000017732 9 8 -0.000186783 0.000573788 0.000106560 10 6 -0.000077748 -0.000145425 -0.000236746 11 6 -0.000189100 0.000122027 -0.000326623 12 6 0.000527830 -0.000045614 0.000524513 13 6 -0.000236379 -0.000186599 -0.000005504 14 6 -0.000106416 0.000463766 -0.000175410 15 6 0.000448835 -0.000271715 0.000284999 16 1 -0.000017791 -0.000055187 -0.000030836 17 1 -0.000027982 0.000037407 -0.000033965 18 1 0.000110897 -0.000014255 0.000081096 19 1 0.000019700 0.000028898 -0.000076149 20 1 0.000214623 0.000116186 -0.000122484 21 1 -0.000108547 -0.000023447 -0.000003132 22 1 -0.000017462 0.000072217 -0.000042054 23 1 -0.000046491 -0.000056660 0.000036896 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147245 RMS 0.000259805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000858266 RMS 0.000117142 Search for a saddle point. Step number 126 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 117 119 120 121 122 124 125 126 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00040 -0.00003 0.00011 0.00070 0.00143 Eigenvalues --- 0.00517 0.00600 0.00763 0.00891 0.01052 Eigenvalues --- 0.01432 0.01495 0.01565 0.01639 0.01877 Eigenvalues --- 0.02134 0.02270 0.02425 0.02646 0.02886 Eigenvalues --- 0.03080 0.03443 0.03835 0.03976 0.04529 Eigenvalues --- 0.04875 0.05565 0.05659 0.05676 0.05801 Eigenvalues --- 0.06455 0.07256 0.08482 0.08702 0.08889 Eigenvalues --- 0.09962 0.10200 0.11277 0.12999 0.18732 Eigenvalues --- 0.20383 0.21595 0.22250 0.22939 0.23612 Eigenvalues --- 0.23924 0.25070 0.25286 0.26223 0.26486 Eigenvalues --- 0.26597 0.27598 0.28410 0.29186 0.30291 Eigenvalues --- 0.31736 0.32270 0.32725 0.39295 0.42123 Eigenvalues --- 0.57891 0.58992 0.67687 Eigenvectors required to have negative eigenvalues: R14 R13 R8 D37 D36 1 -0.68852 -0.31047 -0.20780 0.18150 0.17507 A15 D55 A29 A18 D58 1 -0.16380 -0.15225 -0.15160 0.14892 -0.14848 RFO step: Lambda0=6.517558003D-05 Lambda=-1.35821879D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.373 Iteration 1 RMS(Cart)= 0.03182754 RMS(Int)= 0.00250024 Iteration 2 RMS(Cart)= 0.00263600 RMS(Int)= 0.00045867 Iteration 3 RMS(Cart)= 0.00000631 RMS(Int)= 0.00045864 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045864 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07367 0.00002 0.00000 -0.00001 -0.00001 2.07366 R2 2.07373 0.00003 0.00000 -0.00002 -0.00002 2.07371 R3 2.75475 0.00015 0.00000 0.00001 0.00013 2.75488 R4 2.75481 0.00002 0.00000 0.00039 0.00051 2.75532 R5 2.54302 -0.00086 0.00000 0.00043 0.00073 2.54375 R6 2.02023 -0.00016 0.00000 0.00127 0.00226 2.02248 R7 2.65391 -0.00015 0.00000 -0.00032 -0.00037 2.65354 R8 7.58210 -0.00009 0.00000 -0.04078 -0.04153 7.54057 R9 2.02057 0.00001 0.00000 -0.00050 -0.00018 2.02039 R10 2.65329 -0.00012 0.00000 0.00002 -0.00004 2.65325 R11 6.25636 -0.00007 0.00000 -0.12274 -0.12137 6.13500 R12 7.40710 -0.00006 0.00000 -0.22722 -0.22774 7.17936 R13 5.77597 -0.00027 0.00000 0.00567 0.00491 5.78088 R14 7.37311 0.00002 0.00000 0.04592 0.04655 7.41966 R15 2.76863 -0.00028 0.00000 -0.00012 -0.00022 2.76841 R16 2.53714 -0.00023 0.00000 -0.00029 -0.00045 2.53669 R17 2.05525 -0.00005 0.00000 0.00000 0.00000 2.05525 R18 2.53725 -0.00046 0.00000 -0.00002 0.00010 2.53735 R19 2.05576 -0.00006 0.00000 -0.00009 -0.00009 2.05566 R20 2.83608 0.00029 0.00000 0.00036 0.00021 2.83628 R21 2.05487 0.00001 0.00000 -0.00011 -0.00011 2.05477 R22 2.90968 0.00037 0.00000 -0.00012 -0.00070 2.90898 R23 2.09278 0.00004 0.00000 -0.00074 -0.00052 2.09226 R24 2.10241 0.00006 0.00000 0.00004 0.00004 2.10245 R25 2.83721 0.00002 0.00000 0.00047 0.00056 2.83777 R26 2.10045 0.00019 0.00000 0.00076 0.00008 2.10052 R27 2.09374 0.00006 0.00000 -0.00016 -0.00016 2.09358 R28 2.05476 -0.00001 0.00000 -0.00003 -0.00003 2.05473 A1 2.03239 -0.00001 0.00000 0.00001 0.00002 2.03240 A2 1.89260 0.00002 0.00000 0.00022 0.00013 1.89273 A3 1.89239 -0.00003 0.00000 -0.00010 -0.00014 1.89225 A4 1.89207 0.00003 0.00000 -0.00025 -0.00022 1.89185 A5 1.89240 0.00002 0.00000 -0.00007 -0.00008 1.89232 A6 1.85416 -0.00003 0.00000 0.00021 0.00033 1.85449 A7 2.38132 -0.00008 0.00000 -0.00094 -0.00090 2.38042 A8 1.92871 0.00042 0.00000 -0.00027 -0.00030 1.92842 A9 1.63253 -0.00004 0.00000 0.04880 0.04819 1.68073 A10 1.97315 -0.00034 0.00000 0.00121 0.00120 1.97435 A11 2.72057 -0.00039 0.00000 -0.04925 -0.04871 2.67186 A12 2.38238 0.00009 0.00000 -0.00132 -0.00192 2.38047 A13 1.93059 0.00000 0.00000 0.00041 0.00049 1.93108 A14 1.97018 -0.00009 0.00000 0.00092 0.00145 1.97163 A15 1.73749 0.00005 0.00000 0.04571 0.04485 1.78234 A16 0.57401 0.00003 0.00000 0.01969 0.01996 0.59398 A17 2.32196 0.00001 0.00000 -0.02129 -0.02166 2.30030 A18 2.56656 0.00006 0.00000 -0.07159 -0.07165 2.49491 A19 0.58169 0.00005 0.00000 -0.00460 -0.00465 0.57704 A20 1.85525 -0.00010 0.00000 -0.00039 -0.00050 1.85475 A21 1.85605 -0.00029 0.00000 0.00005 -0.00002 1.85604 A22 2.10506 0.00013 0.00000 -0.00044 -0.00070 2.10437 A23 2.04123 -0.00010 0.00000 0.00014 0.00027 2.04150 A24 2.13682 -0.00003 0.00000 0.00030 0.00043 2.13725 A25 2.10476 0.00008 0.00000 -0.00021 0.00002 2.10478 A26 2.04184 -0.00005 0.00000 -0.00011 -0.00022 2.04162 A27 2.13658 -0.00003 0.00000 0.00032 0.00021 2.13679 A28 1.27428 -0.00004 0.00000 0.01440 0.01356 1.28783 A29 1.90745 -0.00001 0.00000 0.02658 0.02673 1.93418 A30 1.58335 0.00000 0.00000 -0.03926 -0.03876 1.54458 A31 2.12911 -0.00001 0.00000 -0.00026 -0.00032 2.12879 A32 2.13623 -0.00003 0.00000 0.00003 -0.00005 2.13618 A33 2.01725 0.00004 0.00000 0.00022 0.00036 2.01761 A34 1.98104 -0.00006 0.00000 -0.00139 -0.00144 1.97960 A35 1.92665 0.00003 0.00000 0.00145 0.00166 1.92832 A36 1.88317 -0.00002 0.00000 0.00008 -0.00009 1.88307 A37 1.91096 -0.00002 0.00000 -0.00033 -0.00084 1.91011 A38 1.91116 0.00007 0.00000 0.00047 0.00071 1.91187 A39 1.84575 0.00000 0.00000 -0.00019 0.00013 1.84588 A40 1.98138 -0.00021 0.00000 -0.00111 -0.00082 1.98056 A41 1.91330 0.00010 0.00000 0.00014 -0.00029 1.91301 A42 1.90781 0.00008 0.00000 0.00015 0.00028 1.90809 A43 1.88795 0.00002 0.00000 -0.00039 -0.00038 1.88757 A44 1.92298 0.00006 0.00000 0.00058 0.00060 1.92358 A45 1.84540 -0.00004 0.00000 0.00076 0.00072 1.84612 A46 1.01596 -0.00001 0.00000 0.01305 0.01349 1.02945 A47 1.82691 0.00003 0.00000 -0.02567 -0.02611 1.80081 A48 1.86027 0.00002 0.00000 0.01453 0.01456 1.87483 A49 1.03388 -0.00002 0.00000 0.01611 0.01646 1.05034 A50 2.01784 0.00000 0.00000 -0.03579 -0.03637 1.98147 A51 1.66230 0.00005 0.00000 0.01832 0.01869 1.68099 A52 2.12853 0.00006 0.00000 -0.00023 -0.00019 2.12833 A53 2.13551 0.00002 0.00000 0.00057 0.00046 2.13597 A54 2.01878 -0.00008 0.00000 -0.00031 -0.00023 2.01854 A55 1.35809 -0.00005 0.00000 0.00882 0.00804 1.36613 A56 1.67582 -0.00004 0.00000 0.01565 0.01584 1.69166 D1 2.03116 -0.00002 0.00000 -0.00004 -0.00004 2.03112 D2 -2.03053 0.00000 0.00000 -0.00005 -0.00008 -2.03061 D3 0.00019 0.00002 0.00000 -0.00015 -0.00011 0.00008 D4 -2.03309 -0.00001 0.00000 0.00018 0.00010 -2.03299 D5 2.02852 0.00002 0.00000 0.00027 0.00023 2.02875 D6 -0.00198 -0.00001 0.00000 0.00049 0.00035 -0.00163 D7 -0.01145 0.00000 0.00000 0.00370 0.00235 -0.00910 D8 3.13919 0.00004 0.00000 0.00062 -0.00018 3.13901 D9 3.12936 -0.00002 0.00000 0.00371 0.00297 3.13233 D10 -0.00318 0.00001 0.00000 0.00062 0.00044 -0.00274 D11 -0.04676 -0.00005 0.00000 -0.00737 -0.00848 -0.05524 D12 3.10388 -0.00001 0.00000 -0.01046 -0.01101 3.09287 D13 -0.46345 -0.00014 0.00000 -0.04719 -0.04898 -0.51243 D14 2.67894 -0.00011 0.00000 -0.04720 -0.04961 2.62933 D15 0.00318 0.00000 0.00000 -0.00069 -0.00049 0.00269 D16 -3.13899 -0.00002 0.00000 -0.00069 -0.00003 -3.13902 D17 -3.05399 0.00000 0.00000 0.01688 0.01620 -3.03780 D18 1.52216 -0.00006 0.00000 -0.03418 -0.03497 1.48719 D19 -0.55085 -0.00012 0.00000 -0.04782 -0.04862 -0.59947 D20 -2.69825 -0.00005 0.00000 -0.04133 -0.04184 -2.74009 D21 -1.69864 -0.00004 0.00000 -0.05090 -0.05103 -1.74967 D22 2.51154 -0.00010 0.00000 -0.06455 -0.06467 2.44686 D23 0.36413 -0.00003 0.00000 -0.05805 -0.05789 0.30624 D24 -0.48946 -0.00002 0.00000 0.08164 0.08183 -0.40762 D25 0.35899 0.00008 0.00000 0.05513 0.05427 0.41326 D26 2.64294 -0.00006 0.00000 0.08477 0.08440 2.72734 D27 -2.79179 0.00004 0.00000 0.05826 0.05684 -2.73495 D28 0.00179 -0.00002 0.00000 -0.00028 -0.00019 0.00160 D29 -3.13304 0.00001 0.00000 -0.00257 -0.00207 -3.13511 D30 2.23650 0.00007 0.00000 0.01649 0.01651 2.25301 D31 0.25671 0.00000 0.00000 -0.00327 -0.00307 0.25364 D32 -1.86840 0.00007 0.00000 0.00020 0.00057 -1.86782 D33 2.17134 0.00001 0.00000 0.00124 0.00224 2.17357 D34 -0.31621 0.00003 0.00000 -0.00201 -0.00224 -0.31845 D35 -0.21969 0.00014 0.00000 -0.09669 -0.09675 -0.31644 D36 1.85170 0.00012 0.00000 -0.09780 -0.09740 1.75429 D37 -2.38058 0.00016 0.00000 -0.10809 -0.10799 -2.48857 D38 -2.52427 0.00005 0.00000 0.00767 0.00734 -2.51693 D39 -0.45288 0.00003 0.00000 0.00656 0.00669 -0.44620 D40 1.59803 0.00007 0.00000 -0.00373 -0.00390 1.59413 D41 -0.89861 0.00001 0.00000 -0.07317 -0.07247 -0.97108 D42 0.60966 0.00002 0.00000 -0.01691 -0.01714 0.59252 D43 -0.18122 -0.00005 0.00000 -0.00330 -0.00299 -0.18421 D44 2.96365 -0.00003 0.00000 -0.00282 -0.00290 2.96074 D45 2.94833 -0.00005 0.00000 -0.00335 -0.00296 2.94537 D46 -0.18998 -0.00003 0.00000 -0.00288 -0.00288 -0.19286 D47 -1.56146 -0.00002 0.00000 0.02632 0.02655 -1.53491 D48 -1.82031 0.00001 0.00000 0.03760 0.03800 -1.78231 D49 -0.02602 -0.00003 0.00000 0.00044 0.00047 -0.02555 D50 -3.13715 -0.00002 0.00000 -0.00095 -0.00090 -3.13805 D51 1.59284 -0.00002 0.00000 0.02638 0.02652 1.61937 D52 1.33400 0.00001 0.00000 0.03766 0.03797 1.37197 D53 3.12828 -0.00003 0.00000 0.00050 0.00044 3.12873 D54 0.01715 -0.00002 0.00000 -0.00089 -0.00092 0.01623 D55 1.76177 -0.00001 0.00000 0.04028 0.03968 1.80145 D56 -0.02716 0.00002 0.00000 0.00031 0.00012 -0.02705 D57 -3.12991 -0.00002 0.00000 0.00095 0.00043 -3.12948 D58 -1.38328 -0.00003 0.00000 0.03978 0.03959 -1.34369 D59 3.11097 0.00001 0.00000 -0.00019 0.00003 3.11100 D60 0.00823 -0.00004 0.00000 0.00045 0.00034 0.00856 D61 -1.02481 0.00006 0.00000 -0.02785 -0.02720 -1.05201 D62 1.12810 0.00001 0.00000 -0.02820 -0.02809 1.10002 D63 3.13721 0.00002 0.00000 -0.02761 -0.02710 3.11011 D64 0.39906 0.00000 0.00000 0.00488 0.00471 0.40377 D65 2.55197 -0.00004 0.00000 0.00453 0.00382 2.55579 D66 -1.72211 -0.00003 0.00000 0.00512 0.00480 -1.71730 D67 -2.77890 0.00005 0.00000 0.00428 0.00441 -2.77449 D68 -0.62599 0.00000 0.00000 0.00393 0.00352 -0.62246 D69 1.38312 0.00001 0.00000 0.00452 0.00451 1.38763 D70 -0.55578 0.00003 0.00000 -0.00699 -0.00660 -0.56238 D71 1.55757 -0.00002 0.00000 -0.00815 -0.00786 1.54971 D72 -2.71035 0.00003 0.00000 -0.00707 -0.00700 -2.71735 D73 -2.71727 0.00005 0.00000 -0.00762 -0.00709 -2.72436 D74 -0.60391 -0.00001 0.00000 -0.00878 -0.00835 -0.61227 D75 1.41135 0.00005 0.00000 -0.00770 -0.00750 1.40385 D76 1.54967 0.00002 0.00000 -0.00747 -0.00717 1.54249 D77 -2.62016 -0.00004 0.00000 -0.00863 -0.00843 -2.62860 D78 -0.60490 0.00002 0.00000 -0.00755 -0.00758 -0.61248 D79 -0.75260 0.00003 0.00000 0.02793 0.02796 -0.72464 D80 1.44048 -0.00005 0.00000 0.02693 0.02668 1.46717 D81 -2.78513 0.00003 0.00000 0.02721 0.02716 -2.75796 D82 1.46988 0.00002 0.00000 0.00564 0.00542 1.47531 D83 1.59035 0.00002 0.00000 0.00702 0.00647 1.59682 D84 0.39801 0.00002 0.00000 0.00482 0.00450 0.40252 D85 -2.77213 0.00002 0.00000 0.00613 0.00580 -2.76633 D86 -0.65764 0.00002 0.00000 0.00648 0.00661 -0.65103 D87 -0.53717 0.00002 0.00000 0.00785 0.00765 -0.52952 D88 -1.72951 0.00003 0.00000 0.00565 0.00569 -1.72382 D89 1.38354 0.00002 0.00000 0.00697 0.00698 1.39052 D90 -2.66706 0.00002 0.00000 0.00548 0.00565 -2.66141 D91 -2.54659 0.00002 0.00000 0.00686 0.00669 -2.53990 D92 2.54426 0.00003 0.00000 0.00465 0.00473 2.54899 D93 -0.62588 0.00003 0.00000 0.00597 0.00602 -0.61986 D94 -1.76616 0.00017 0.00000 0.00865 0.00882 -1.75734 D95 0.40269 -0.00002 0.00000 0.00710 0.00736 0.41005 D96 2.46239 0.00004 0.00000 0.00798 0.00824 2.47064 Item Value Threshold Converged? Maximum Force 0.000858 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.198260 0.001800 NO RMS Displacement 0.033074 0.001200 NO Predicted change in Energy=-3.051586D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.918553 -0.097612 -0.453137 2 6 0 1.820149 0.658270 0.071501 3 6 0 1.671909 -0.531718 -0.539992 4 1 0 4.543957 -0.571449 0.313996 5 1 0 1.172808 1.397358 0.495931 6 1 0 0.855163 -1.165166 -0.813379 7 1 0 4.439941 0.292224 -1.336529 8 8 0 2.921227 -1.063941 -0.896736 9 8 0 3.179752 0.996380 0.165951 10 6 0 -1.410904 0.679606 1.399676 11 6 0 -1.280223 -0.768907 1.223895 12 6 0 -1.990650 -1.409843 0.281897 13 6 0 -2.966663 -0.691475 -0.603562 14 6 0 -2.677749 0.814605 -0.737366 15 6 0 -2.073614 1.419857 0.497031 16 1 0 -0.960103 1.111023 2.290468 17 1 0 -0.591593 -1.286454 1.888171 18 1 0 -1.924735 -2.484970 0.133379 19 1 0 -2.989543 -1.153129 -1.609641 20 1 0 -1.979262 0.986579 -1.584764 21 1 0 -2.185689 2.496801 0.596500 22 1 0 -3.612805 1.344899 -1.005418 23 1 0 -3.984908 -0.838909 -0.180183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291267 0.000000 3 C 2.289848 1.346094 0.000000 4 H 1.097335 2.998357 2.996587 0.000000 5 H 3.267228 1.070253 2.245789 3.908189 0.000000 6 H 3.264016 2.244800 1.069144 3.902649 2.895119 7 H 1.097359 2.996639 2.995889 1.865740 3.905557 8 O 1.457818 2.261828 1.404038 2.083668 3.324828 9 O 1.458051 1.404193 2.259874 2.083521 2.073040 10 C 5.695621 3.493452 3.838405 6.180955 2.829751 11 C 5.503667 3.602382 3.447121 5.898133 3.352611 12 C 6.097615 4.340916 3.854990 6.588249 4.234815 13 C 6.912416 5.019072 4.641757 7.567412 4.765221 14 C 6.665143 4.572723 4.557529 7.428294 4.085024 15 C 6.253927 3.990298 4.348908 6.913107 3.246500 16 H 5.726207 3.585889 4.199713 6.085378 2.802082 17 H 5.218859 3.591482 3.404268 5.418775 3.500613 18 H 6.339362 4.889576 4.147828 6.748197 4.979829 19 H 7.083319 5.407452 4.822803 7.796945 5.316351 20 H 6.102481 4.157706 4.089966 6.970303 3.799155 21 H 6.715243 4.438756 5.034342 7.401493 3.535307 22 H 7.688121 5.581057 5.627300 8.482099 5.015864 23 H 7.942841 6.000298 5.676567 8.547355 5.662161 6 7 8 9 10 6 H 0.000000 7 H 3.904907 0.000000 8 O 2.070221 2.083049 0.000000 9 O 3.321909 2.083592 2.332608 0.000000 10 C 3.665495 6.470646 5.203924 4.764089 0.000000 11 C 2.977815 6.356260 4.715539 4.911910 1.464980 12 C 3.059110 6.846082 5.063138 5.704070 2.439536 13 C 3.856781 7.507508 5.906939 6.420235 2.883264 14 C 4.050523 7.161940 5.907865 5.929532 2.487986 15 C 4.120346 6.860021 5.749807 5.280795 1.342357 16 H 4.255595 6.556371 5.472976 4.654580 1.087590 17 H 3.066950 6.181201 4.488332 4.732908 2.185244 18 H 3.219639 7.098066 5.154009 6.178726 3.447039 19 H 3.926314 7.573695 5.954274 6.770031 3.860960 20 H 3.641292 6.461417 5.356566 5.447983 3.053546 21 H 4.964327 7.245393 6.402283 5.587897 2.132505 22 H 5.128357 8.128005 6.964761 6.901623 3.327981 23 H 4.892205 8.578734 6.946855 7.404083 3.380435 11 12 13 14 15 11 C 0.000000 12 C 1.342708 0.000000 13 C 2.487905 1.500897 0.000000 14 C 2.882210 2.541490 1.539367 0.000000 15 C 2.438952 2.839079 2.542945 1.501682 0.000000 16 H 2.184993 3.383956 3.956096 3.493702 2.133471 17 H 1.087810 2.133707 3.493378 3.957265 3.384639 18 H 2.132954 1.087336 2.201209 3.494628 3.924549 19 H 3.331415 2.154438 1.107178 2.174869 3.449240 20 H 3.385107 3.037662 2.180271 1.111549 2.128498 21 H 3.446497 3.924141 3.495021 2.202523 1.087319 22 H 3.857324 3.446327 2.173892 1.107877 2.152227 23 H 3.048221 2.125217 1.112570 2.180190 3.035407 16 17 18 19 20 16 H 0.000000 17 H 2.458769 0.000000 18 H 4.302873 2.508586 0.000000 19 H 4.945287 4.242951 2.438388 0.000000 20 H 4.008939 4.376480 3.873841 2.366355 0.000000 21 H 2.508379 4.303786 5.010052 4.339958 2.661070 22 H 4.237262 4.942125 4.337549 2.644558 1.769886 23 H 4.365295 3.999122 2.655588 1.769983 3.054157 21 22 23 21 H 0.000000 22 H 2.435094 0.000000 23 H 3.868771 2.364000 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.801039 -0.117647 -0.128276 2 6 0 1.661655 0.699451 -0.055547 3 6 0 1.571822 -0.634898 -0.208560 4 1 0 4.369463 -0.263779 0.798916 5 1 0 0.976831 1.517457 0.030028 6 1 0 0.784376 -1.353208 -0.292397 7 1 0 4.385669 -0.050046 -1.054470 8 8 0 2.849708 -1.213938 -0.263729 9 8 0 3.006796 1.097806 0.005010 10 6 0 -1.662499 1.076626 0.950406 11 6 0 -1.505638 -0.333576 1.314950 12 6 0 -2.135313 -1.293548 0.618652 13 6 0 -3.046322 -0.973996 -0.530539 14 6 0 -2.761436 0.394643 -1.174990 15 6 0 -2.260024 1.421774 -0.201011 16 1 0 -1.285825 1.813379 1.656214 17 1 0 -0.865833 -0.554922 2.166411 18 1 0 -2.048476 -2.347798 0.870280 19 1 0 -2.987187 -1.764668 -1.303316 20 1 0 -2.001074 0.278093 -1.977367 21 1 0 -2.389104 2.458559 -0.502139 22 1 0 -3.677676 0.760341 -1.679135 23 1 0 -4.092898 -0.997324 -0.153784 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2153713 0.4754712 0.4446778 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 341.8056579417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005983 0.001168 -0.002470 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590705313189E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9984 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 -0.000062624 0.000084116 0.000001495 2 6 -0.000051920 -0.001302053 -0.000679520 3 6 -0.000111690 0.001092690 0.000725840 4 1 -0.000003569 0.000011359 0.000024211 5 1 0.000396140 -0.000525591 -0.000146501 6 1 -0.000217561 0.000114363 0.000022186 7 1 0.000042797 0.000026641 -0.000003307 8 8 -0.000279374 -0.000012200 0.000081555 9 8 -0.000207183 0.000478330 0.000081902 10 6 0.000039688 -0.000216459 -0.000112660 11 6 -0.000170577 -0.000034641 -0.000325967 12 6 0.000519712 -0.000125274 0.000499937 13 6 -0.000214640 -0.000255227 0.000123853 14 6 0.000011542 0.000685527 -0.000044978 15 6 0.000105677 -0.000032026 0.000019736 16 1 0.000001819 -0.000042012 -0.000028188 17 1 -0.000029655 0.000002338 -0.000018708 18 1 0.000094011 -0.000021090 0.000067229 19 1 0.000057023 -0.000147647 -0.000124226 20 1 0.000185693 0.000156433 -0.000147526 21 1 -0.000056925 -0.000005970 -0.000004271 22 1 0.000000512 0.000103529 -0.000038844 23 1 -0.000048894 -0.000035137 0.000026751 ------------------------------------------------------------------- Cartesian Forces: Max 0.001302053 RMS 0.000301914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001272760 RMS 0.000155651 Search for a saddle point. Step number 127 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 116 117 118 119 122 124 125 126 127 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00087 -0.00001 0.00008 0.00067 0.00140 Eigenvalues --- 0.00514 0.00594 0.00762 0.00890 0.01046 Eigenvalues --- 0.01433 0.01498 0.01574 0.01638 0.01871 Eigenvalues --- 0.02138 0.02270 0.02430 0.02648 0.02898 Eigenvalues --- 0.03074 0.03449 0.03852 0.03986 0.04560 Eigenvalues --- 0.04852 0.05558 0.05654 0.05675 0.05811 Eigenvalues --- 0.06481 0.07259 0.08488 0.08704 0.08889 Eigenvalues --- 0.09968 0.10199 0.11283 0.12896 0.18588 Eigenvalues --- 0.20447 0.21582 0.22308 0.22933 0.23630 Eigenvalues --- 0.23921 0.25074 0.25298 0.26226 0.26485 Eigenvalues --- 0.26604 0.27602 0.28403 0.29212 0.30269 Eigenvalues --- 0.31776 0.32261 0.32711 0.39292 0.42129 Eigenvalues --- 0.57950 0.59062 0.67763 Eigenvectors required to have negative eigenvalues: R14 R13 D25 D27 D17 1 -0.59505 -0.32762 0.29118 0.27078 0.22097 D41 D22 D21 A15 D23 1 -0.19131 -0.18918 -0.16001 -0.14975 -0.14693 RFO step: Lambda0=5.169990126D-05 Lambda=-7.48781122D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.02645564 RMS(Int)= 0.00095939 Iteration 2 RMS(Cart)= 0.00098485 RMS(Int)= 0.00043148 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00043148 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07366 0.00001 0.00000 0.00002 0.00002 2.07368 R2 2.07371 0.00003 0.00000 -0.00003 -0.00003 2.07368 R3 2.75488 0.00008 0.00000 0.00003 -0.00002 2.75486 R4 2.75532 -0.00015 0.00000 0.00006 -0.00002 2.75529 R5 2.54375 -0.00127 0.00000 0.00025 0.00065 2.54440 R6 2.02248 -0.00055 0.00000 0.00107 0.00174 2.02423 R7 2.65354 -0.00017 0.00000 -0.00021 -0.00022 2.65332 R8 7.54057 -0.00018 0.00000 -0.07856 -0.07959 7.46098 R9 2.02039 -0.00004 0.00000 -0.00047 0.00016 2.02055 R10 2.65325 -0.00018 0.00000 0.00007 0.00013 2.65338 R11 6.13500 0.00007 0.00000 -0.15339 -0.15284 5.98216 R12 7.17936 -0.00009 0.00000 -0.20896 -0.20922 6.97014 R13 5.78088 -0.00029 0.00000 0.03933 0.03980 5.82068 R14 7.41966 -0.00001 0.00000 0.04079 0.04134 7.46100 R15 2.76841 -0.00016 0.00000 0.00005 0.00006 2.76848 R16 2.53669 0.00004 0.00000 -0.00029 -0.00029 2.53640 R17 2.05525 -0.00004 0.00000 0.00006 0.00006 2.05531 R18 2.53735 -0.00049 0.00000 -0.00014 -0.00018 2.53717 R19 2.05566 -0.00003 0.00000 -0.00003 -0.00003 2.05563 R20 2.83628 0.00031 0.00000 0.00011 -0.00049 2.83579 R21 2.05477 0.00002 0.00000 -0.00014 -0.00014 2.05462 R22 2.90898 0.00066 0.00000 0.00000 -0.00039 2.90859 R23 2.09226 0.00016 0.00000 0.00006 -0.00054 2.09172 R24 2.10245 0.00006 0.00000 0.00005 0.00005 2.10250 R25 2.83777 -0.00009 0.00000 0.00020 0.00017 2.83794 R26 2.10052 0.00020 0.00000 -0.00066 -0.00058 2.09994 R27 2.09358 0.00006 0.00000 -0.00014 -0.00014 2.09345 R28 2.05473 0.00000 0.00000 -0.00009 -0.00009 2.05464 A1 2.03240 -0.00001 0.00000 0.00002 0.00002 2.03242 A2 1.89273 0.00003 0.00000 -0.00004 -0.00012 1.89261 A3 1.89225 -0.00001 0.00000 0.00009 0.00019 1.89244 A4 1.89185 0.00007 0.00000 0.00006 0.00014 1.89199 A5 1.89232 0.00003 0.00000 -0.00018 -0.00028 1.89204 A6 1.85449 -0.00013 0.00000 0.00006 0.00004 1.85453 A7 2.38042 -0.00009 0.00000 -0.00043 -0.00045 2.37997 A8 1.92842 0.00051 0.00000 0.00002 0.00006 1.92848 A9 1.68073 -0.00003 0.00000 0.04593 0.04580 1.72653 A10 1.97435 -0.00042 0.00000 0.00042 0.00038 1.97473 A11 2.67186 -0.00048 0.00000 -0.04367 -0.04414 2.62772 A12 2.38047 0.00021 0.00000 -0.00041 0.00050 2.38096 A13 1.93108 -0.00006 0.00000 -0.00003 -0.00030 1.93078 A14 1.97163 -0.00015 0.00000 0.00045 -0.00019 1.97144 A15 1.78234 0.00011 0.00000 0.04636 0.04658 1.82892 A16 0.59398 0.00003 0.00000 0.01891 0.01945 0.61342 A17 2.30030 -0.00002 0.00000 -0.04869 -0.04967 2.25063 A18 2.49491 0.00003 0.00000 -0.04794 -0.04889 2.44602 A19 0.57704 0.00006 0.00000 -0.00347 -0.00379 0.57325 A20 1.85475 -0.00003 0.00000 -0.00007 0.00012 1.85487 A21 1.85604 -0.00029 0.00000 0.00002 0.00007 1.85611 A22 2.10437 0.00014 0.00000 -0.00013 -0.00027 2.10410 A23 2.04150 -0.00010 0.00000 -0.00016 -0.00009 2.04141 A24 2.13725 -0.00004 0.00000 0.00030 0.00036 2.13761 A25 2.10478 0.00008 0.00000 0.00002 -0.00008 2.10470 A26 2.04162 -0.00003 0.00000 -0.00021 -0.00016 2.04146 A27 2.13679 -0.00005 0.00000 0.00018 0.00024 2.13702 A28 1.28783 -0.00008 0.00000 0.01344 0.01312 1.30095 A29 1.93418 -0.00004 0.00000 0.00973 0.01004 1.94422 A30 1.54458 0.00006 0.00000 -0.02279 -0.02268 1.52191 A31 2.12879 0.00000 0.00000 -0.00103 -0.00091 2.12788 A32 2.13618 -0.00005 0.00000 0.00039 0.00047 2.13665 A33 2.01761 0.00005 0.00000 0.00064 0.00044 2.01805 A34 1.97960 -0.00004 0.00000 -0.00084 -0.00073 1.97886 A35 1.92832 -0.00001 0.00000 0.00111 0.00059 1.92891 A36 1.88307 -0.00002 0.00000 0.00016 0.00022 1.88329 A37 1.91011 0.00000 0.00000 -0.00049 -0.00021 1.90990 A38 1.91187 0.00007 0.00000 0.00002 0.00003 1.91190 A39 1.84588 0.00001 0.00000 0.00012 0.00017 1.84605 A40 1.98056 -0.00021 0.00000 -0.00114 -0.00123 1.97933 A41 1.91301 0.00005 0.00000 -0.00027 -0.00046 1.91255 A42 1.90809 0.00014 0.00000 0.00016 0.00035 1.90844 A43 1.88757 0.00005 0.00000 0.00020 0.00032 1.88789 A44 1.92358 0.00003 0.00000 0.00048 0.00049 1.92407 A45 1.84612 -0.00006 0.00000 0.00069 0.00064 1.84676 A46 1.02945 -0.00003 0.00000 0.00420 0.00398 1.03343 A47 1.80081 0.00002 0.00000 -0.01327 -0.01325 1.78756 A48 1.87483 0.00000 0.00000 0.00956 0.00965 1.88449 A49 1.05034 -0.00004 0.00000 0.01018 0.01021 1.06055 A50 1.98147 -0.00005 0.00000 -0.02349 -0.02400 1.95747 A51 1.68099 0.00007 0.00000 0.01210 0.01251 1.69350 A52 2.12833 0.00002 0.00000 -0.00068 -0.00063 2.12770 A53 2.13597 0.00003 0.00000 -0.00009 -0.00004 2.13593 A54 2.01854 -0.00005 0.00000 0.00078 0.00068 2.01922 A55 1.36613 -0.00007 0.00000 0.00863 0.00873 1.37486 A56 1.69166 -0.00005 0.00000 0.00443 0.00421 1.69586 D1 2.03112 -0.00004 0.00000 -0.00142 -0.00156 2.02957 D2 -2.03061 0.00002 0.00000 -0.00138 -0.00151 -2.03212 D3 0.00008 0.00002 0.00000 -0.00154 -0.00174 -0.00166 D4 -2.03299 0.00002 0.00000 0.00231 0.00218 -2.03081 D5 2.02875 0.00001 0.00000 0.00234 0.00221 2.03096 D6 -0.00163 -0.00002 0.00000 0.00234 0.00216 0.00053 D7 -0.00910 -0.00001 0.00000 0.00506 0.00505 -0.00405 D8 3.13901 0.00004 0.00000 0.00116 0.00158 3.14059 D9 3.13233 -0.00005 0.00000 0.00532 0.00421 3.13654 D10 -0.00274 0.00001 0.00000 0.00142 0.00074 -0.00200 D11 -0.05524 -0.00008 0.00000 0.02724 0.02818 -0.02706 D12 3.09287 -0.00003 0.00000 0.02334 0.02471 3.11758 D13 -0.51243 -0.00016 0.00000 -0.00294 -0.00248 -0.51492 D14 2.62933 -0.00012 0.00000 -0.00320 -0.00163 2.62770 D15 0.00269 0.00001 0.00000 -0.00235 -0.00183 0.00086 D16 -3.13902 -0.00002 0.00000 -0.00216 -0.00246 -3.14148 D17 -3.03780 -0.00001 0.00000 -0.05992 -0.05869 -3.09648 D18 1.48719 -0.00009 0.00000 -0.01322 -0.01345 1.47374 D19 -0.59947 -0.00011 0.00000 -0.01954 -0.01981 -0.61928 D20 -2.74009 -0.00007 0.00000 -0.01808 -0.01822 -2.75831 D21 -1.74967 -0.00006 0.00000 0.04051 0.03986 -1.70981 D22 2.44686 -0.00007 0.00000 0.03419 0.03350 2.48037 D23 0.30624 -0.00003 0.00000 0.03565 0.03509 0.34133 D24 -0.40762 -0.00002 0.00000 -0.00196 -0.00317 -0.41080 D25 0.41326 0.00007 0.00000 -0.05473 -0.05335 0.35991 D26 2.72734 -0.00007 0.00000 0.00200 0.00035 2.72770 D27 -2.73495 0.00001 0.00000 -0.05077 -0.04983 -2.78478 D28 0.00160 -0.00002 0.00000 0.00013 0.00067 0.00227 D29 -3.13511 0.00002 0.00000 -0.00279 -0.00193 -3.13704 D30 2.25301 0.00006 0.00000 0.00926 0.00946 2.26247 D31 0.25364 0.00002 0.00000 -0.00228 -0.00216 0.25148 D32 -1.86782 0.00005 0.00000 -0.00086 -0.00053 -1.86835 D33 2.17357 0.00004 0.00000 -0.00184 -0.00175 2.17183 D34 -0.31845 0.00001 0.00000 -0.00078 -0.00086 -0.31931 D35 -0.31644 0.00007 0.00000 -0.02396 -0.02319 -0.33963 D36 1.75429 0.00006 0.00000 -0.02258 -0.02156 1.73273 D37 -2.48857 0.00012 0.00000 -0.02971 -0.02893 -2.51749 D38 -2.51693 0.00000 0.00000 0.00303 0.00259 -2.51434 D39 -0.44620 -0.00002 0.00000 0.00441 0.00422 -0.44198 D40 1.59413 0.00005 0.00000 -0.00272 -0.00315 1.59098 D41 -0.97108 0.00006 0.00000 0.03107 0.03012 -0.94096 D42 0.59252 0.00006 0.00000 -0.00989 -0.00961 0.58291 D43 -0.18421 -0.00005 0.00000 -0.00399 -0.00388 -0.18809 D44 2.96074 -0.00005 0.00000 -0.00402 -0.00401 2.95673 D45 2.94537 -0.00003 0.00000 -0.00402 -0.00380 2.94157 D46 -0.19286 -0.00004 0.00000 -0.00405 -0.00393 -0.19679 D47 -1.53491 -0.00003 0.00000 0.01586 0.01596 -1.51895 D48 -1.78231 0.00005 0.00000 0.02537 0.02590 -1.75641 D49 -0.02555 -0.00004 0.00000 0.00128 0.00123 -0.02432 D50 -3.13805 0.00000 0.00000 0.00062 0.00081 -3.13724 D51 1.61937 -0.00005 0.00000 0.01589 0.01588 1.63525 D52 1.37197 0.00004 0.00000 0.02540 0.02582 1.39779 D53 3.12873 -0.00006 0.00000 0.00131 0.00115 3.12988 D54 0.01623 -0.00002 0.00000 0.00065 0.00073 0.01696 D55 1.80145 -0.00009 0.00000 0.01977 0.01979 1.82125 D56 -0.02705 0.00001 0.00000 0.00044 0.00032 -0.02673 D57 -3.12948 -0.00004 0.00000 0.00041 0.00036 -3.12912 D58 -1.34369 -0.00008 0.00000 0.01981 0.01993 -1.32376 D59 3.11100 0.00002 0.00000 0.00048 0.00045 3.11145 D60 0.00856 -0.00004 0.00000 0.00045 0.00049 0.00906 D61 -1.05201 0.00012 0.00000 -0.01660 -0.01632 -1.06833 D62 1.10002 0.00008 0.00000 -0.01701 -0.01668 1.08333 D63 3.11011 0.00007 0.00000 -0.01619 -0.01604 3.09406 D64 0.40377 0.00000 0.00000 0.00515 0.00531 0.40908 D65 2.55579 -0.00004 0.00000 0.00474 0.00495 2.56074 D66 -1.71730 -0.00005 0.00000 0.00556 0.00559 -1.71172 D67 -2.77449 0.00005 0.00000 0.00517 0.00527 -2.76921 D68 -0.62246 0.00001 0.00000 0.00477 0.00491 -0.61755 D69 1.38763 0.00000 0.00000 0.00559 0.00555 1.39318 D70 -0.56238 0.00002 0.00000 -0.00728 -0.00735 -0.56973 D71 1.54971 -0.00001 0.00000 -0.00798 -0.00810 1.54162 D72 -2.71735 0.00003 0.00000 -0.00722 -0.00738 -2.72473 D73 -2.72436 0.00007 0.00000 -0.00775 -0.00744 -2.73180 D74 -0.61227 0.00003 0.00000 -0.00846 -0.00818 -0.62045 D75 1.40385 0.00007 0.00000 -0.00770 -0.00747 1.39639 D76 1.54249 0.00002 0.00000 -0.00763 -0.00754 1.53495 D77 -2.62860 -0.00002 0.00000 -0.00834 -0.00828 -2.63688 D78 -0.61248 0.00002 0.00000 -0.00757 -0.00757 -0.62005 D79 -0.72464 -0.00002 0.00000 0.01137 0.01139 -0.71325 D80 1.46717 -0.00009 0.00000 0.01072 0.01071 1.47788 D81 -2.75796 0.00000 0.00000 0.01056 0.01074 -2.74723 D82 1.47531 -0.00002 0.00000 0.00155 0.00127 1.47657 D83 1.59682 -0.00006 0.00000 0.00462 0.00428 1.60110 D84 0.40252 0.00001 0.00000 0.00427 0.00428 0.40680 D85 -2.76633 -0.00003 0.00000 0.00488 0.00467 -2.76167 D86 -0.65103 0.00002 0.00000 0.00250 0.00242 -0.64861 D87 -0.52952 -0.00002 0.00000 0.00557 0.00543 -0.52408 D88 -1.72382 0.00004 0.00000 0.00522 0.00544 -1.71838 D89 1.39052 0.00001 0.00000 0.00583 0.00582 1.39634 D90 -2.66141 0.00004 0.00000 0.00131 0.00121 -2.66020 D91 -2.53990 0.00000 0.00000 0.00438 0.00422 -2.53567 D92 2.54899 0.00006 0.00000 0.00402 0.00423 2.55321 D93 -0.61986 0.00003 0.00000 0.00463 0.00461 -0.61525 D94 -1.75734 0.00023 0.00000 0.00378 0.00406 -1.75329 D95 0.41005 0.00004 0.00000 0.00233 0.00246 0.41251 D96 2.47064 0.00007 0.00000 0.00335 0.00352 2.47415 Item Value Threshold Converged? Maximum Force 0.001273 0.000450 NO RMS Force 0.000156 0.000300 YES Maximum Displacement 0.131124 0.001800 NO RMS Displacement 0.027012 0.001200 NO Predicted change in Energy=-1.195171D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.906740 -0.082170 -0.428065 2 6 0 1.779437 0.635153 0.029910 3 6 0 1.673077 -0.568134 -0.564806 4 1 0 4.521372 -0.529138 0.363526 5 1 0 1.104449 1.366241 0.426543 6 1 0 0.877900 -1.223495 -0.850191 7 1 0 4.443133 0.304128 -1.303978 8 8 0 2.942749 -1.077625 -0.880830 9 8 0 3.128228 1.005767 0.151754 10 6 0 -1.394914 0.679456 1.403235 11 6 0 -1.265465 -0.768223 1.219569 12 6 0 -1.982046 -1.404418 0.279153 13 6 0 -2.962968 -0.680506 -0.595863 14 6 0 -2.668323 0.824337 -0.728690 15 6 0 -2.059638 1.424355 0.506138 16 1 0 -0.941394 1.105934 2.295067 17 1 0 -0.572436 -1.288837 1.876809 18 1 0 -1.917816 -2.478745 0.124776 19 1 0 -2.997016 -1.139299 -1.602619 20 1 0 -1.970219 0.993732 -1.576517 21 1 0 -2.170372 2.500886 0.610908 22 1 0 -3.601459 1.358920 -0.994595 23 1 0 -3.978001 -0.824289 -0.163545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291225 0.000000 3 C 2.290002 1.346439 0.000000 4 H 1.097346 2.997512 2.996015 0.000000 5 H 3.268192 1.071175 2.246757 3.907914 0.000000 6 H 3.264152 2.245422 1.069229 3.902580 2.896224 7 H 1.097345 2.997351 2.996736 1.865750 3.907633 8 O 1.457809 2.261935 1.404108 2.083581 3.325816 9 O 1.458038 1.404079 2.260107 2.083657 2.073917 10 C 5.660501 3.458973 3.852562 6.127327 2.769914 11 C 5.471478 3.557553 3.443698 5.854694 3.286537 12 C 6.076701 4.286108 3.843379 6.562596 4.150269 13 C 6.897756 4.961144 4.637510 7.547097 4.666730 14 C 6.644063 4.515953 4.562190 7.397062 3.982716 15 C 6.224148 3.948181 4.364641 6.866306 3.165622 16 H 5.686074 3.571483 4.220999 6.020475 2.782915 17 H 5.179914 3.555852 3.394588 5.367872 3.458997 18 H 6.322552 4.834774 4.125587 6.732095 4.899905 19 H 7.082298 5.350545 4.817993 7.795138 5.217015 20 H 6.084008 4.095010 4.091037 6.944325 3.688441 21 H 6.684529 4.406757 5.057003 7.349943 3.470715 22 H 7.666208 5.525169 5.631961 8.449239 4.915817 23 H 7.924004 5.942683 5.671094 8.520813 5.565782 6 7 8 9 10 6 H 0.000000 7 H 3.905182 0.000000 8 O 2.070222 2.083134 0.000000 9 O 3.322270 2.083369 2.332628 0.000000 10 C 3.723552 6.446136 5.207649 4.704413 0.000000 11 C 3.014165 6.332955 4.713435 4.857140 1.465014 12 C 3.080169 6.834351 5.070104 5.651559 2.439429 13 C 3.887387 7.504749 5.925909 6.364362 2.881785 14 C 4.096837 7.153627 5.926612 5.865841 2.487501 15 C 4.180893 6.842328 5.762591 5.216776 1.342206 16 H 4.316099 6.526036 5.471820 4.600614 1.087625 17 H 3.089381 6.149055 4.472775 4.683582 2.185159 18 H 3.215935 7.088540 5.157468 6.132300 3.447045 19 H 3.948191 7.584754 5.983777 6.722927 3.861316 20 H 3.681769 6.456076 5.376965 5.383421 3.051011 21 H 5.029690 7.227100 6.416777 5.524614 2.132304 22 H 5.172463 8.119345 6.984007 6.835753 3.328679 23 H 4.920429 8.572596 6.962431 7.344862 3.374668 11 12 13 14 15 11 C 0.000000 12 C 1.342615 0.000000 13 C 2.486967 1.500637 0.000000 14 C 2.880967 2.540487 1.539159 0.000000 15 C 2.438667 2.838926 2.541820 1.501771 0.000000 16 H 2.184990 3.383597 3.954188 3.493520 2.133572 17 H 1.087792 2.133744 3.492680 3.955612 3.384069 18 H 2.133077 1.087260 2.201210 3.493138 3.924250 19 H 3.331774 2.154419 1.106891 2.174318 3.449327 20 H 3.379240 3.032289 2.179519 1.111240 2.128587 21 H 3.446215 3.923892 3.493674 2.203019 1.087270 22 H 3.857996 3.446879 2.173917 1.107804 2.152602 23 H 3.045324 2.125175 1.112594 2.180049 3.030675 16 17 18 19 20 16 H 0.000000 17 H 2.458861 0.000000 18 H 4.302729 2.509093 0.000000 19 H 4.945564 4.243510 2.437762 0.000000 20 H 4.007522 4.369140 3.867200 2.367449 0.000000 21 H 2.508519 4.303243 5.009673 4.339814 2.663908 22 H 4.238140 4.942728 4.337662 2.641238 1.770011 23 H 4.357925 3.997089 2.657953 1.769886 3.054976 21 22 23 21 H 0.000000 22 H 2.435106 0.000000 23 H 3.863171 2.366185 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.789060 -0.077389 -0.111483 2 6 0 1.623488 0.670290 -0.080138 3 6 0 1.579357 -0.667520 -0.225792 4 1 0 4.345024 -0.199137 0.826734 5 1 0 0.910266 1.466416 -0.010025 6 1 0 0.817386 -1.411639 -0.320323 7 1 0 4.387857 0.003306 -1.027506 8 8 0 2.876249 -1.204798 -0.256160 9 8 0 2.953753 1.112557 -0.001186 10 6 0 -1.649424 1.062099 0.968206 11 6 0 -1.487790 -0.353716 1.308220 12 6 0 -2.120093 -1.302992 0.599924 13 6 0 -3.038084 -0.964675 -0.537945 14 6 0 -2.752774 0.412011 -1.164320 15 6 0 -2.250747 1.424819 -0.175630 16 1 0 -1.272893 1.787678 1.685623 17 1 0 -0.842181 -0.587852 2.151819 18 1 0 -2.030456 -2.361157 0.833130 19 1 0 -2.987026 -1.743859 -1.322467 20 1 0 -1.992275 0.305337 -1.967511 21 1 0 -2.382863 2.466104 -0.459224 22 1 0 -3.668708 0.785006 -1.663488 23 1 0 -4.082117 -0.989849 -0.154245 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2178095 0.4798355 0.4482068 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.2367179193 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004904 -0.000256 -0.001731 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590764326054E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9984 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 -0.000082773 0.000071860 -0.000035623 2 6 -0.000210086 -0.001490448 -0.000768001 3 6 -0.000148732 0.001522299 0.000767609 4 1 -0.000002975 0.000019454 0.000023382 5 1 0.000661688 -0.000748242 -0.000271195 6 1 -0.000078489 0.000186508 0.000154382 7 1 0.000043060 0.000014631 -0.000010674 8 8 -0.000259873 -0.000035590 0.000065752 9 8 -0.000302574 0.000426915 0.000142231 10 6 0.000100467 -0.000316840 0.000040369 11 6 -0.000111949 -0.000075038 -0.000155384 12 6 0.000568682 -0.000246034 0.000525601 13 6 -0.000421955 -0.000254813 0.000044232 14 6 0.000008038 0.000768314 0.000080069 15 6 -0.000013281 0.000140122 -0.000089652 16 1 0.000019612 -0.000024333 -0.000023464 17 1 -0.000018385 -0.000011948 -0.000005979 18 1 0.000105784 -0.000037712 0.000077591 19 1 0.000038417 -0.000236433 -0.000242298 20 1 0.000257139 0.000245625 -0.000274028 21 1 -0.000088623 0.000011768 -0.000029348 22 1 0.000000308 0.000117924 -0.000041156 23 1 -0.000063500 -0.000047988 0.000025586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522299 RMS 0.000368263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001645994 RMS 0.000194918 Search for a saddle point. Step number 128 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 98 99 107 115 116 117 118 119 124 125 127 128 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00000 0.00005 0.00017 0.00061 0.00144 Eigenvalues --- 0.00516 0.00590 0.00759 0.00891 0.01043 Eigenvalues --- 0.01423 0.01499 0.01583 0.01640 0.01872 Eigenvalues --- 0.02141 0.02271 0.02437 0.02648 0.02920 Eigenvalues --- 0.03077 0.03460 0.03865 0.03997 0.04587 Eigenvalues --- 0.04920 0.05572 0.05661 0.05676 0.05821 Eigenvalues --- 0.06498 0.07263 0.08497 0.08710 0.08893 Eigenvalues --- 0.09972 0.10201 0.11317 0.13150 0.18486 Eigenvalues --- 0.20525 0.21579 0.22462 0.22965 0.23651 Eigenvalues --- 0.23925 0.25084 0.25341 0.26227 0.26487 Eigenvalues --- 0.26612 0.27605 0.28427 0.29257 0.30263 Eigenvalues --- 0.31832 0.32283 0.32728 0.39293 0.42134 Eigenvalues --- 0.57998 0.59131 0.67802 Eigenvectors required to have negative eigenvalues: R14 D37 R13 D36 R8 1 0.63498 -0.23364 0.22056 -0.21982 0.18445 D35 A29 A18 D55 A15 1 -0.18371 0.16854 -0.16283 0.16257 0.16217 RFO step: Lambda0=1.079997822D-04 Lambda=-1.01694482D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.04236652 RMS(Int)= 0.00240177 Iteration 2 RMS(Cart)= 0.00264343 RMS(Int)= 0.00066375 Iteration 3 RMS(Cart)= 0.00001007 RMS(Int)= 0.00066371 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07368 0.00001 0.00000 0.00001 0.00001 2.07369 R2 2.07368 0.00003 0.00000 0.00003 0.00003 2.07371 R3 2.75486 0.00001 0.00000 -0.00015 0.00000 2.75486 R4 2.75529 -0.00016 0.00000 -0.00008 0.00005 2.75534 R5 2.54440 -0.00165 0.00000 -0.00028 0.00025 2.54465 R6 2.02423 -0.00079 0.00000 -0.00043 0.00134 2.02556 R7 2.65332 -0.00023 0.00000 -0.00025 -0.00033 2.65299 R8 7.46098 -0.00022 0.00000 0.02492 0.02322 7.48420 R9 2.02055 -0.00013 0.00000 0.00002 0.00079 2.02134 R10 2.65338 -0.00016 0.00000 0.00058 0.00054 2.65392 R11 5.98216 0.00019 0.00000 -0.06311 -0.06132 5.92084 R12 6.97014 -0.00012 0.00000 -0.10864 -0.10892 6.86122 R13 5.82068 -0.00028 0.00000 0.06518 0.06486 5.88553 R14 7.46100 0.00006 0.00000 0.19239 0.19308 7.65408 R15 2.76848 -0.00013 0.00000 -0.00009 -0.00013 2.76835 R16 2.53640 0.00028 0.00000 0.00040 0.00034 2.53674 R17 2.05531 -0.00002 0.00000 0.00016 0.00016 2.05547 R18 2.53717 -0.00037 0.00000 -0.00010 -0.00006 2.53711 R19 2.05563 -0.00001 0.00000 0.00007 0.00007 2.05570 R20 2.83579 0.00052 0.00000 0.00055 0.00018 2.83597 R21 2.05462 0.00003 0.00000 0.00010 0.00010 2.05473 R22 2.90859 0.00085 0.00000 0.00031 -0.00067 2.90792 R23 2.09172 0.00027 0.00000 0.00099 0.00071 2.09243 R24 2.10250 0.00007 0.00000 -0.00015 -0.00015 2.10235 R25 2.83794 -0.00004 0.00000 -0.00108 -0.00112 2.83682 R26 2.09994 0.00033 0.00000 -0.00018 -0.00092 2.09902 R27 2.09345 0.00007 0.00000 0.00019 0.00019 2.09363 R28 2.05464 0.00002 0.00000 0.00017 0.00017 2.05482 A1 2.03242 -0.00001 0.00000 -0.00007 -0.00007 2.03236 A2 1.89261 0.00004 0.00000 -0.00006 -0.00023 1.89238 A3 1.89244 0.00000 0.00000 -0.00003 -0.00004 1.89239 A4 1.89199 0.00008 0.00000 0.00026 0.00035 1.89234 A5 1.89204 0.00006 0.00000 0.00003 -0.00003 1.89202 A6 1.85453 -0.00019 0.00000 -0.00014 0.00003 1.85456 A7 2.37997 -0.00007 0.00000 0.00033 0.00059 2.38056 A8 1.92848 0.00052 0.00000 0.00050 0.00061 1.92909 A9 1.72653 0.00000 0.00000 0.05762 0.05655 1.78307 A10 1.97473 -0.00045 0.00000 -0.00083 -0.00120 1.97353 A11 2.62772 -0.00052 0.00000 -0.05821 -0.05723 2.57049 A12 2.38096 0.00023 0.00000 0.00257 0.00229 2.38326 A13 1.93078 0.00002 0.00000 -0.00060 -0.00071 1.93007 A14 1.97144 -0.00025 0.00000 -0.00196 -0.00158 1.96985 A15 1.82892 0.00014 0.00000 0.07685 0.07594 1.90486 A16 0.61342 0.00006 0.00000 0.00993 0.00990 0.62332 A17 2.25063 0.00001 0.00000 -0.03132 -0.03326 2.21737 A18 2.44602 0.00005 0.00000 -0.09442 -0.09408 2.35193 A19 0.57325 0.00010 0.00000 -0.01980 -0.01997 0.55328 A20 1.85487 -0.00006 0.00000 0.00027 0.00024 1.85511 A21 1.85611 -0.00028 0.00000 -0.00003 -0.00017 1.85594 A22 2.10410 0.00017 0.00000 0.00073 0.00047 2.10458 A23 2.04141 -0.00011 0.00000 -0.00034 -0.00020 2.04121 A24 2.13761 -0.00006 0.00000 -0.00039 -0.00026 2.13735 A25 2.10470 0.00005 0.00000 -0.00007 0.00013 2.10482 A26 2.04146 -0.00001 0.00000 0.00001 -0.00009 2.04138 A27 2.13702 -0.00004 0.00000 0.00006 -0.00004 2.13698 A28 1.30095 -0.00009 0.00000 -0.01074 -0.01180 1.28916 A29 1.94422 -0.00009 0.00000 0.06306 0.06336 2.00758 A30 1.52191 0.00010 0.00000 -0.04863 -0.04776 1.47415 A31 2.12788 0.00004 0.00000 0.00075 0.00080 2.12868 A32 2.13665 -0.00008 0.00000 -0.00087 -0.00157 2.13508 A33 2.01805 0.00004 0.00000 0.00013 0.00079 2.01884 A34 1.97886 -0.00009 0.00000 0.00198 0.00176 1.98063 A35 1.92891 -0.00002 0.00000 -0.00106 -0.00101 1.92789 A36 1.88329 -0.00003 0.00000 -0.00066 -0.00085 1.88244 A37 1.90990 0.00003 0.00000 -0.00127 -0.00168 1.90822 A38 1.91190 0.00011 0.00000 0.00034 0.00082 1.91273 A39 1.84605 0.00001 0.00000 0.00059 0.00095 1.84699 A40 1.97933 -0.00020 0.00000 0.00133 0.00199 1.98132 A41 1.91255 0.00004 0.00000 0.00001 -0.00077 1.91178 A42 1.90844 0.00016 0.00000 0.00029 0.00051 1.90895 A43 1.88789 0.00005 0.00000 -0.00017 -0.00029 1.88760 A44 1.92407 0.00003 0.00000 -0.00076 -0.00089 1.92317 A45 1.84676 -0.00007 0.00000 -0.00086 -0.00074 1.84602 A46 1.03343 -0.00001 0.00000 -0.01122 -0.01090 1.02253 A47 1.78756 -0.00001 0.00000 -0.00492 -0.00561 1.78195 A48 1.88449 0.00001 0.00000 0.01560 0.01584 1.90032 A49 1.06055 -0.00003 0.00000 -0.00361 -0.00358 1.05697 A50 1.95747 -0.00010 0.00000 -0.02231 -0.02304 1.93442 A51 1.69350 0.00011 0.00000 0.02349 0.02417 1.71767 A52 2.12770 0.00002 0.00000 0.00102 0.00079 2.12849 A53 2.13593 0.00003 0.00000 -0.00065 -0.00031 2.13563 A54 2.01922 -0.00005 0.00000 -0.00039 -0.00050 2.01872 A55 1.37486 -0.00009 0.00000 0.00398 0.00245 1.37730 A56 1.69586 -0.00004 0.00000 -0.00105 -0.00082 1.69504 D1 2.02957 -0.00005 0.00000 0.00079 0.00074 2.03030 D2 -2.03212 0.00002 0.00000 0.00084 0.00074 -2.03139 D3 -0.00166 0.00003 0.00000 0.00093 0.00089 -0.00077 D4 -2.03081 0.00001 0.00000 -0.00070 -0.00087 -2.03168 D5 2.03096 -0.00001 0.00000 -0.00062 -0.00074 2.03022 D6 0.00053 -0.00004 0.00000 -0.00086 -0.00114 -0.00061 D7 -0.00405 -0.00003 0.00000 0.00224 0.00030 -0.00375 D8 3.14059 0.00004 0.00000 0.00055 -0.00047 3.14013 D9 3.13654 -0.00008 0.00000 0.00181 0.00031 3.13685 D10 -0.00200 -0.00001 0.00000 0.00012 -0.00045 -0.00246 D11 -0.02706 -0.00009 0.00000 -0.00159 -0.00258 -0.02964 D12 3.11758 -0.00002 0.00000 -0.00328 -0.00334 3.11424 D13 -0.51492 -0.00018 0.00000 -0.05335 -0.05538 -0.57030 D14 2.62770 -0.00013 0.00000 -0.05291 -0.05540 2.57230 D15 0.00086 0.00003 0.00000 0.00048 0.00101 0.00187 D16 -3.14148 -0.00001 0.00000 0.00015 0.00102 -3.14047 D17 -3.09648 0.00000 0.00000 0.00235 0.00180 -3.09468 D18 1.47374 -0.00009 0.00000 -0.05503 -0.05631 1.41743 D19 -0.61928 -0.00012 0.00000 -0.05997 -0.06150 -0.68078 D20 -2.75831 -0.00006 0.00000 -0.06425 -0.06539 -2.82371 D21 -1.70981 -0.00005 0.00000 -0.05717 -0.05750 -1.76731 D22 2.48037 -0.00008 0.00000 -0.06212 -0.06270 2.41766 D23 0.34133 -0.00002 0.00000 -0.06640 -0.06659 0.27474 D24 -0.41080 -0.00005 0.00000 0.09581 0.09551 -0.31529 D25 0.35991 0.00011 0.00000 0.04401 0.04341 0.40332 D26 2.72770 -0.00012 0.00000 0.09753 0.09628 2.82398 D27 -2.78478 0.00004 0.00000 0.04573 0.04418 -2.74060 D28 0.00227 -0.00001 0.00000 -0.00066 -0.00030 0.00197 D29 -3.13704 0.00004 0.00000 -0.00194 -0.00087 -3.13791 D30 2.26247 0.00010 0.00000 0.02082 0.02118 2.28365 D31 0.25148 0.00004 0.00000 0.01078 0.01085 0.26233 D32 -1.86835 0.00008 0.00000 0.00702 0.00748 -1.86087 D33 2.17183 0.00004 0.00000 -0.02547 -0.02435 2.14748 D34 -0.31931 -0.00001 0.00000 -0.01674 -0.01711 -0.33642 D35 -0.33963 0.00004 0.00000 -0.11688 -0.11578 -0.45541 D36 1.73273 0.00006 0.00000 -0.12559 -0.12451 1.60822 D37 -2.51749 0.00014 0.00000 -0.13669 -0.13656 -2.65406 D38 -2.51434 -0.00004 0.00000 0.01422 0.01394 -2.50040 D39 -0.44198 -0.00002 0.00000 0.00551 0.00521 -0.43677 D40 1.59098 0.00006 0.00000 -0.00559 -0.00684 1.58414 D41 -0.94096 0.00004 0.00000 -0.08107 -0.08111 -1.02207 D42 0.58291 0.00009 0.00000 -0.02468 -0.02503 0.55787 D43 -0.18809 -0.00003 0.00000 0.00502 0.00555 -0.18254 D44 2.95673 -0.00008 0.00000 0.00479 0.00469 2.96143 D45 2.94157 0.00001 0.00000 0.00530 0.00611 2.94768 D46 -0.19679 -0.00004 0.00000 0.00508 0.00526 -0.19153 D47 -1.51895 0.00000 0.00000 0.01397 0.01470 -1.50425 D48 -1.75641 0.00012 0.00000 0.02988 0.03086 -1.72555 D49 -0.02432 -0.00003 0.00000 -0.00081 -0.00076 -0.02508 D50 -3.13724 0.00001 0.00000 -0.00007 0.00027 -3.13697 D51 1.63525 -0.00004 0.00000 0.01367 0.01410 1.64935 D52 1.39779 0.00008 0.00000 0.02957 0.03027 1.42806 D53 3.12988 -0.00007 0.00000 -0.00112 -0.00136 3.12852 D54 0.01696 -0.00003 0.00000 -0.00037 -0.00033 0.01663 D55 1.82125 -0.00018 0.00000 0.06809 0.06738 1.88863 D56 -0.02673 -0.00001 0.00000 -0.00033 -0.00080 -0.02753 D57 -3.12912 -0.00008 0.00000 -0.00070 -0.00145 -3.13057 D58 -1.32376 -0.00013 0.00000 0.06833 0.06829 -1.25547 D59 3.11145 0.00003 0.00000 -0.00009 0.00010 3.11155 D60 0.00906 -0.00003 0.00000 -0.00047 -0.00054 0.00852 D61 -1.06833 0.00015 0.00000 -0.03180 -0.03076 -1.09909 D62 1.08333 0.00011 0.00000 -0.03282 -0.03245 1.05089 D63 3.09406 0.00009 0.00000 -0.03305 -0.03234 3.06173 D64 0.40908 0.00000 0.00000 -0.00757 -0.00765 0.40143 D65 2.56074 -0.00004 0.00000 -0.00859 -0.00934 2.55140 D66 -1.71172 -0.00006 0.00000 -0.00882 -0.00923 -1.72094 D67 -2.76921 0.00006 0.00000 -0.00724 -0.00710 -2.77631 D68 -0.61755 0.00002 0.00000 -0.00826 -0.00879 -0.62634 D69 1.39318 0.00000 0.00000 -0.00849 -0.00868 1.38450 D70 -0.56973 0.00005 0.00000 0.01086 0.01126 -0.55847 D71 1.54162 0.00001 0.00000 0.01154 0.01167 1.55329 D72 -2.72473 0.00004 0.00000 0.01069 0.01063 -2.71410 D73 -2.73180 0.00012 0.00000 0.01178 0.01260 -2.71920 D74 -0.62045 0.00008 0.00000 0.01247 0.01300 -0.60744 D75 1.39639 0.00010 0.00000 0.01161 0.01196 1.40835 D76 1.53495 0.00003 0.00000 0.01159 0.01195 1.54690 D77 -2.63688 -0.00001 0.00000 0.01227 0.01235 -2.62453 D78 -0.62005 0.00002 0.00000 0.01142 0.01131 -0.60873 D79 -0.71325 -0.00005 0.00000 0.04973 0.04936 -0.66389 D80 1.47788 -0.00015 0.00000 0.05062 0.04971 1.52760 D81 -2.74723 -0.00001 0.00000 0.05071 0.05035 -2.69688 D82 1.47657 -0.00003 0.00000 -0.02344 -0.02388 1.45270 D83 1.60110 -0.00009 0.00000 -0.02266 -0.02353 1.57756 D84 0.40680 -0.00001 0.00000 -0.00719 -0.00759 0.39921 D85 -2.76167 -0.00005 0.00000 -0.00790 -0.00855 -2.77022 D86 -0.64861 0.00002 0.00000 -0.02420 -0.02398 -0.67259 D87 -0.52408 -0.00004 0.00000 -0.02342 -0.02364 -0.54772 D88 -1.71838 0.00004 0.00000 -0.00795 -0.00769 -1.72608 D89 1.39634 0.00000 0.00000 -0.00865 -0.00866 1.38768 D90 -2.66020 0.00005 0.00000 -0.02267 -0.02245 -2.68265 D91 -2.53567 -0.00001 0.00000 -0.02189 -0.02211 -2.55778 D92 2.55321 0.00007 0.00000 -0.00642 -0.00616 2.54705 D93 -0.61525 0.00004 0.00000 -0.00713 -0.00713 -0.62238 D94 -1.75329 0.00026 0.00000 0.02231 0.02275 -1.73054 D95 0.41251 0.00007 0.00000 0.02385 0.02452 0.43703 D96 2.47415 0.00010 0.00000 0.02243 0.02295 2.49710 Item Value Threshold Converged? Maximum Force 0.001646 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.247196 0.001800 NO RMS Displacement 0.042075 0.001200 NO Predicted change in Energy= 7.463165D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.922027 -0.053882 -0.425000 2 6 0 1.764530 0.588078 0.001148 3 6 0 1.712525 -0.648118 -0.530230 4 1 0 4.557158 -0.430914 0.386562 5 1 0 1.057275 1.308475 0.361358 6 1 0 0.949104 -1.354306 -0.780485 7 1 0 4.439505 0.311164 -1.321189 8 8 0 3.004484 -1.114602 -0.822738 9 8 0 3.094799 1.025587 0.100725 10 6 0 -1.393604 0.680688 1.402196 11 6 0 -1.264783 -0.764758 1.201789 12 6 0 -1.986658 -1.390941 0.258753 13 6 0 -2.974126 -0.659117 -0.602373 14 6 0 -2.691001 0.849320 -0.713658 15 6 0 -2.069280 1.434866 0.520903 16 1 0 -0.929776 1.098163 2.293089 17 1 0 -0.567026 -1.292133 1.848616 18 1 0 -1.920774 -2.463466 0.092606 19 1 0 -3.005948 -1.101930 -1.616741 20 1 0 -2.006421 1.036722 -1.568058 21 1 0 -2.179261 2.510197 0.638900 22 1 0 -3.630795 1.382615 -0.958268 23 1 0 -3.986938 -0.817678 -0.170219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290963 0.000000 3 C 2.290435 1.346570 0.000000 4 H 1.097350 2.997609 2.996601 0.000000 5 H 3.268208 1.071883 2.247786 3.908362 0.000000 6 H 3.264314 2.246937 1.069645 3.902910 2.899295 7 H 1.097359 2.996790 2.997041 1.865726 3.907055 8 O 1.457810 2.261724 1.404395 2.083418 3.326411 9 O 1.458063 1.403904 2.260548 2.083648 2.073514 10 C 5.668701 3.456200 3.892047 6.138300 2.735738 11 C 5.482224 3.528234 3.446427 5.888212 3.224371 12 C 6.096541 4.249034 3.854638 6.615097 4.069755 13 C 6.924934 4.937063 4.687220 7.599362 4.588289 14 C 6.680661 4.520060 4.654783 7.442129 3.926328 15 C 6.245548 3.960466 4.443620 6.885409 3.133173 16 H 5.679367 3.573858 4.242922 6.006610 2.779242 17 H 5.182103 3.519159 3.357084 5.397829 3.407851 18 H 6.341320 4.785577 4.109048 6.795681 4.813371 19 H 7.107425 5.313299 4.863172 7.852646 5.121788 20 H 6.135348 4.108984 4.212640 7.003931 3.630802 21 H 6.703141 4.433368 5.146632 7.354804 3.463572 22 H 7.706687 5.537264 5.732204 8.493528 4.870822 23 H 7.949844 5.923250 5.713338 8.570948 5.499744 6 7 8 9 10 6 H 0.000000 7 H 3.905003 0.000000 8 O 2.069741 2.083399 0.000000 9 O 3.323316 2.083380 2.332670 0.000000 10 C 3.793886 6.448141 5.245624 4.685994 0.000000 11 C 3.029566 6.329449 4.737904 4.839796 1.464947 12 C 3.114491 6.832931 5.114438 5.629013 2.439431 13 C 3.988326 7.511330 5.999984 6.337542 2.882954 14 C 4.255678 7.176546 6.025565 5.845492 2.487672 15 C 4.310885 6.857134 5.835087 5.197285 1.342386 16 H 4.357941 6.520088 5.484807 4.583550 1.087710 17 H 3.035570 6.138694 4.463555 4.672891 2.185073 18 H 3.198237 7.081704 5.188010 6.109790 3.446540 19 H 4.050364 7.584125 6.062664 6.685442 3.858933 20 H 3.882320 6.491328 5.503895 5.367253 3.053639 21 H 5.170658 7.244706 6.492054 5.505398 2.132365 22 H 5.338334 8.149200 7.090936 6.817811 3.327088 23 H 5.002489 8.579275 7.028081 7.322707 3.382746 11 12 13 14 15 11 C 0.000000 12 C 1.342582 0.000000 13 C 2.487572 1.500732 0.000000 14 C 2.882409 2.541742 1.538807 0.000000 15 C 2.439091 2.839144 2.542688 1.501180 0.000000 16 H 2.184866 3.383957 3.956148 3.493475 2.133655 17 H 1.087830 2.133725 3.493163 3.957567 3.384688 18 H 2.132187 1.087316 2.201868 3.495406 3.924600 19 H 3.330083 2.154056 1.107266 2.173046 3.447058 20 H 3.386356 3.038285 2.178273 1.110751 2.127493 21 H 3.446511 3.924345 3.495300 2.202227 1.087361 22 H 3.856821 3.446293 2.174062 1.107904 2.151512 23 H 3.048825 2.124563 1.112513 2.180289 3.037930 16 17 18 19 20 16 H 0.000000 17 H 2.458181 0.000000 18 H 4.302256 2.507634 0.000000 19 H 4.943448 4.241841 2.439928 0.000000 20 H 4.008914 4.378251 3.875107 2.361199 0.000000 21 H 2.508266 4.303536 5.010247 4.338063 2.659260 22 H 4.236477 4.941614 4.338300 2.645181 1.769202 23 H 4.368589 3.999575 2.654567 1.770753 3.052082 21 22 23 21 H 0.000000 22 H 2.435023 0.000000 23 H 3.872611 2.364138 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.801498 -0.015968 -0.131111 2 6 0 1.604822 0.632258 -0.076975 3 6 0 1.619376 -0.709220 -0.193049 4 1 0 4.378667 -0.091546 0.799125 5 1 0 0.857235 1.397613 -0.011562 6 1 0 0.892204 -1.490916 -0.258723 7 1 0 4.380032 0.072096 -1.059410 8 8 0 2.939362 -1.186935 -0.234874 9 8 0 2.914172 1.136636 -0.030583 10 6 0 -1.654421 1.021134 1.005351 11 6 0 -1.481309 -0.407221 1.280859 12 6 0 -2.114504 -1.328309 0.537093 13 6 0 -3.046113 -0.947098 -0.576002 14 6 0 -2.785515 0.461340 -1.138423 15 6 0 -2.274128 1.430857 -0.112723 16 1 0 -1.270160 1.716616 1.748157 17 1 0 -0.825815 -0.674305 2.106915 18 1 0 -2.014295 -2.394917 0.722994 19 1 0 -2.989613 -1.686430 -1.398337 20 1 0 -2.040123 0.401286 -1.959734 21 1 0 -2.414581 2.483111 -0.348074 22 1 0 -3.713828 0.849506 -1.602119 23 1 0 -4.086226 -1.006353 -0.185695 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2263116 0.4767033 0.4444156 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 341.9543068011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.013576 -0.000675 -0.003020 Ang= -1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590663742181E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9984 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 -0.000077411 0.000014358 -0.000016512 2 6 -0.000422945 -0.001496134 -0.000652043 3 6 -0.000110019 0.001574895 0.000683881 4 1 0.000004541 0.000027878 0.000024027 5 1 0.000750305 -0.000925867 -0.000334915 6 1 0.000087226 0.000532493 0.000218150 7 1 0.000022139 -0.000007474 -0.000016056 8 8 -0.000243768 -0.000014630 0.000066641 9 8 -0.000340421 0.000282597 0.000038348 10 6 -0.000023073 -0.000202919 -0.000008764 11 6 -0.000054798 0.000062141 -0.000223516 12 6 0.000632510 -0.000203993 0.000530175 13 6 -0.000364776 -0.000648995 0.000024164 14 6 -0.000178285 0.000862424 0.000041946 15 6 0.000278458 0.000076176 0.000317584 16 1 -0.000028976 -0.000019081 -0.000023495 17 1 -0.000062197 0.000003760 0.000015618 18 1 -0.000030899 -0.000021326 -0.000019686 19 1 -0.000041864 -0.000287644 -0.000106190 20 1 0.000465191 0.000325235 -0.000512532 21 1 -0.000089851 0.000010621 0.000018658 22 1 -0.000067335 0.000062356 -0.000043910 23 1 -0.000103752 -0.000006871 -0.000021575 ------------------------------------------------------------------- Cartesian Forces: Max 0.001574895 RMS 0.000399271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001870820 RMS 0.000219366 Search for a saddle point. Step number 129 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 94 99 106 107 114 115 116 118 128 129 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00002 0.00001 0.00005 0.00054 0.00147 Eigenvalues --- 0.00514 0.00585 0.00753 0.00890 0.01036 Eigenvalues --- 0.01382 0.01491 0.01590 0.01627 0.01863 Eigenvalues --- 0.02145 0.02272 0.02437 0.02642 0.02904 Eigenvalues --- 0.03051 0.03425 0.03862 0.03991 0.04603 Eigenvalues --- 0.04877 0.05550 0.05635 0.05673 0.05815 Eigenvalues --- 0.06464 0.07263 0.08502 0.08676 0.08891 Eigenvalues --- 0.09973 0.10202 0.11328 0.13129 0.18281 Eigenvalues --- 0.20569 0.21576 0.22527 0.22940 0.23634 Eigenvalues --- 0.23922 0.25086 0.25350 0.26225 0.26485 Eigenvalues --- 0.26619 0.27603 0.28420 0.29262 0.30196 Eigenvalues --- 0.31782 0.32263 0.32715 0.39256 0.42140 Eigenvalues --- 0.57990 0.59130 0.67799 Eigenvectors required to have negative eigenvalues: R14 R12 D25 D27 D22 1 0.45418 0.32239 -0.25757 -0.25193 0.23299 D17 R13 D21 D23 R8 1 -0.22401 0.20623 0.19910 0.18836 0.18008 RFO step: Lambda0=1.627868917D-04 Lambda=-7.23148352D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08603194 RMS(Int)= 0.02400073 Iteration 2 RMS(Cart)= 0.03265696 RMS(Int)= 0.00348388 Iteration 3 RMS(Cart)= 0.00097375 RMS(Int)= 0.00344175 Iteration 4 RMS(Cart)= 0.00000172 RMS(Int)= 0.00344175 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00344175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07369 0.00001 0.00000 0.00000 0.00000 2.07369 R2 2.07371 0.00002 0.00000 0.00003 0.00003 2.07373 R3 2.75486 -0.00010 0.00000 -0.00045 -0.00078 2.75408 R4 2.75534 -0.00017 0.00000 -0.00101 0.00000 2.75534 R5 2.54465 -0.00187 0.00000 -0.00149 -0.00182 2.54283 R6 2.02556 -0.00093 0.00000 -0.00529 0.00038 2.02594 R7 2.65299 -0.00024 0.00000 -0.00021 0.00068 2.65368 R8 7.48420 -0.00026 0.00000 0.04162 0.03747 7.52166 R9 2.02134 -0.00038 0.00000 -0.00310 -0.00647 2.01487 R10 2.65392 -0.00017 0.00000 0.00047 -0.00073 2.65320 R11 5.92084 0.00023 0.00000 0.04740 0.05528 5.97612 R12 6.86122 -0.00011 0.00000 0.11012 0.11188 6.97310 R13 5.88553 -0.00025 0.00000 0.07588 0.07086 5.95639 R14 7.65408 0.00008 0.00000 0.13707 0.13483 7.78891 R15 2.76835 -0.00020 0.00000 0.00248 0.00014 2.76849 R16 2.53674 0.00001 0.00000 0.00083 -0.00115 2.53559 R17 2.05547 -0.00004 0.00000 0.00027 0.00027 2.05575 R18 2.53711 -0.00032 0.00000 0.00121 0.00114 2.53825 R19 2.05570 -0.00003 0.00000 0.00020 0.00020 2.05590 R20 2.83597 0.00038 0.00000 0.00164 0.00406 2.84004 R21 2.05473 0.00002 0.00000 -0.00018 -0.00018 2.05455 R22 2.90792 0.00104 0.00000 0.00086 0.00303 2.91095 R23 2.09243 0.00014 0.00000 0.00063 0.00479 2.09722 R24 2.10235 0.00009 0.00000 0.00018 0.00018 2.10252 R25 2.83682 0.00027 0.00000 0.00106 0.00173 2.83855 R26 2.09902 0.00063 0.00000 0.00118 0.00220 2.10121 R27 2.09363 0.00010 0.00000 0.00003 0.00003 2.09366 R28 2.05482 0.00002 0.00000 -0.00027 -0.00027 2.05455 A1 2.03236 -0.00001 0.00000 0.00009 0.00010 2.03246 A2 1.89238 0.00008 0.00000 -0.00025 -0.00032 1.89205 A3 1.89239 0.00001 0.00000 0.00024 0.00025 1.89264 A4 1.89234 0.00006 0.00000 0.00051 0.00048 1.89282 A5 1.89202 0.00009 0.00000 0.00002 -0.00010 1.89192 A6 1.85456 -0.00026 0.00000 -0.00070 -0.00046 1.85410 A7 2.38056 -0.00005 0.00000 0.00376 -0.00698 2.37359 A8 1.92909 0.00041 0.00000 0.00160 -0.00348 1.92561 A9 1.78307 0.00006 0.00000 -0.00367 -0.00760 1.77548 A10 1.97353 -0.00036 0.00000 -0.00537 0.01044 1.98397 A11 2.57049 -0.00047 0.00000 0.00959 -0.00816 2.56234 A12 2.38326 0.00015 0.00000 0.00697 -0.00727 2.37599 A13 1.93007 0.00014 0.00000 -0.00197 0.00367 1.93374 A14 1.96985 -0.00030 0.00000 -0.00498 0.00356 1.97341 A15 1.90486 0.00015 0.00000 0.07876 0.06917 1.97403 A16 0.62332 0.00013 0.00000 -0.00952 -0.00974 0.61358 A17 2.21737 0.00013 0.00000 -0.05696 -0.05880 2.15857 A18 2.35193 0.00018 0.00000 0.06437 0.05490 2.40683 A19 0.55328 0.00006 0.00000 -0.01267 -0.01066 0.54262 A20 1.85511 -0.00009 0.00000 0.00135 -0.00152 1.85359 A21 1.85594 -0.00020 0.00000 -0.00027 0.00179 1.85773 A22 2.10458 0.00017 0.00000 0.00063 -0.00033 2.10424 A23 2.04121 -0.00008 0.00000 -0.00069 -0.00021 2.04100 A24 2.13735 -0.00008 0.00000 0.00004 0.00052 2.13787 A25 2.10482 0.00013 0.00000 -0.00054 0.00129 2.10611 A26 2.04138 -0.00006 0.00000 0.00014 -0.00077 2.04061 A27 2.13698 -0.00007 0.00000 0.00039 -0.00053 2.13646 A28 1.28916 -0.00012 0.00000 -0.02260 -0.02430 1.26486 A29 2.00758 -0.00007 0.00000 0.01251 0.00982 2.01740 A30 1.47415 0.00017 0.00000 0.01212 0.01433 1.48848 A31 2.12868 0.00007 0.00000 -0.00182 -0.00124 2.12744 A32 2.13508 0.00000 0.00000 0.00049 -0.00083 2.13425 A33 2.01884 -0.00008 0.00000 0.00131 0.00210 2.02094 A34 1.98063 -0.00017 0.00000 0.00004 -0.00299 1.97764 A35 1.92789 -0.00001 0.00000 0.00137 0.00523 1.93312 A36 1.88244 0.00002 0.00000 0.00019 -0.00043 1.88201 A37 1.90822 0.00009 0.00000 0.00169 -0.00023 1.90800 A38 1.91273 0.00011 0.00000 -0.00228 -0.00025 1.91247 A39 1.84699 -0.00003 0.00000 -0.00118 -0.00126 1.84574 A40 1.98132 -0.00022 0.00000 -0.00220 -0.00078 1.98054 A41 1.91178 0.00005 0.00000 0.00127 0.00064 1.91242 A42 1.90895 0.00013 0.00000 -0.00179 -0.00217 1.90679 A43 1.88760 0.00004 0.00000 0.00174 0.00071 1.88831 A44 1.92317 0.00007 0.00000 0.00101 0.00101 1.92418 A45 1.84602 -0.00005 0.00000 0.00019 0.00073 1.84675 A46 1.02253 0.00001 0.00000 -0.05893 -0.05695 0.96558 A47 1.78195 -0.00005 0.00000 0.04423 0.04250 1.82445 A48 1.90032 0.00002 0.00000 0.01256 0.01196 1.91228 A49 1.05697 0.00000 0.00000 -0.01862 -0.01818 1.03880 A50 1.93442 -0.00016 0.00000 0.01982 0.01892 1.95335 A51 1.71767 0.00014 0.00000 0.00018 0.00071 1.71839 A52 2.12849 0.00002 0.00000 -0.00169 -0.00096 2.12753 A53 2.13563 0.00001 0.00000 0.00133 0.00107 2.13669 A54 2.01872 -0.00003 0.00000 0.00040 -0.00007 2.01865 A55 1.37730 -0.00009 0.00000 -0.01647 -0.01958 1.35773 A56 1.69504 -0.00005 0.00000 -0.01000 -0.00807 1.68697 D1 2.03030 -0.00006 0.00000 -0.00220 -0.00224 2.02807 D2 -2.03139 0.00003 0.00000 -0.00191 -0.00202 -2.03340 D3 -0.00077 0.00003 0.00000 -0.00200 -0.00213 -0.00290 D4 -2.03168 0.00002 0.00000 0.00504 0.00496 -2.02672 D5 2.03022 -0.00004 0.00000 0.00475 0.00473 2.03496 D6 -0.00061 -0.00002 0.00000 0.00451 0.00447 0.00385 D7 -0.00375 -0.00007 0.00000 0.02175 0.02381 0.02006 D8 3.14013 0.00002 0.00000 0.00726 0.00965 -3.13340 D9 3.13685 -0.00009 0.00000 0.01894 0.01829 -3.12805 D10 -0.00246 0.00000 0.00000 0.00445 0.00413 0.00167 D11 -0.02964 -0.00008 0.00000 0.19756 0.19564 0.16600 D12 3.11424 0.00001 0.00000 0.18307 0.18149 -2.98746 D13 -0.57030 -0.00022 0.00000 0.21371 0.21597 -0.35433 D14 2.57230 -0.00020 0.00000 0.21657 0.22164 2.79394 D15 0.00187 0.00001 0.00000 -0.00556 -0.00534 -0.00347 D16 -3.14047 0.00000 0.00000 -0.00766 -0.00954 3.13318 D17 -3.09468 -0.00004 0.00000 -0.32811 -0.32548 2.86302 D18 1.41743 -0.00010 0.00000 0.00626 0.00698 1.42441 D19 -0.68078 -0.00014 0.00000 0.02765 0.02867 -0.65211 D20 -2.82371 -0.00009 0.00000 -0.00288 -0.00193 -2.82564 D21 -1.76731 -0.00004 0.00000 0.31530 0.31331 -1.45400 D22 2.41766 -0.00009 0.00000 0.33669 0.33500 2.75267 D23 0.27474 -0.00003 0.00000 0.30615 0.30440 0.57914 D24 -0.31529 -0.00003 0.00000 -0.29928 -0.29056 -0.60585 D25 0.40332 0.00014 0.00000 -0.35292 -0.36149 0.04184 D26 2.82398 -0.00012 0.00000 -0.28455 -0.27617 2.54780 D27 -2.74060 0.00004 0.00000 -0.33819 -0.34710 -3.08770 D28 0.00197 -0.00002 0.00000 -0.00140 -0.00112 0.00085 D29 -3.13791 0.00005 0.00000 -0.01223 -0.01177 3.13351 D30 2.28365 0.00014 0.00000 -0.01350 -0.01232 2.27133 D31 0.26233 0.00005 0.00000 0.00002 0.00025 0.26258 D32 -1.86087 0.00008 0.00000 -0.00862 -0.00798 -1.86885 D33 2.14748 0.00005 0.00000 -0.12994 -0.13372 2.01376 D34 -0.33642 -0.00001 0.00000 0.00311 0.00275 -0.33368 D35 -0.45541 0.00009 0.00000 0.20659 0.20033 -0.25508 D36 1.60822 0.00014 0.00000 0.19514 0.18894 1.79717 D37 -2.65406 0.00012 0.00000 0.20379 0.19949 -2.45456 D38 -2.50040 -0.00007 0.00000 0.00271 0.00370 -2.49671 D39 -0.43677 -0.00002 0.00000 -0.00874 -0.00769 -0.44446 D40 1.58414 -0.00004 0.00000 -0.00009 0.00286 1.58700 D41 -1.02207 0.00006 0.00000 0.24808 0.25437 -0.76770 D42 0.55787 0.00010 0.00000 0.01022 0.00936 0.56724 D43 -0.18254 -0.00005 0.00000 -0.00401 -0.00374 -0.18628 D44 2.96143 -0.00007 0.00000 -0.00079 -0.00191 2.95952 D45 2.94768 0.00000 0.00000 -0.00652 -0.00576 2.94192 D46 -0.19153 -0.00002 0.00000 -0.00329 -0.00393 -0.19546 D47 -1.50425 0.00004 0.00000 -0.02558 -0.02493 -1.52918 D48 -1.72555 0.00019 0.00000 -0.02044 -0.01922 -1.74477 D49 -0.02508 -0.00003 0.00000 -0.00468 -0.00454 -0.02962 D50 -3.13697 0.00001 0.00000 -0.00615 -0.00601 3.14020 D51 1.64935 -0.00001 0.00000 -0.02293 -0.02279 1.62656 D52 1.42806 0.00014 0.00000 -0.01780 -0.01708 1.41097 D53 3.12852 -0.00008 0.00000 -0.00203 -0.00240 3.12612 D54 0.01663 -0.00004 0.00000 -0.00351 -0.00387 0.01276 D55 1.88863 -0.00018 0.00000 0.00665 0.00254 1.89117 D56 -0.02753 -0.00002 0.00000 0.00435 0.00426 -0.02328 D57 -3.13057 -0.00006 0.00000 0.00492 0.00303 -3.12754 D58 -1.25547 -0.00015 0.00000 0.00324 0.00061 -1.25487 D59 3.11155 0.00000 0.00000 0.00094 0.00232 3.11387 D60 0.00852 -0.00003 0.00000 0.00151 0.00110 0.00961 D61 -1.09909 0.00016 0.00000 0.02523 0.02739 -1.07170 D62 1.05089 0.00015 0.00000 0.02853 0.02889 1.07978 D63 3.06173 0.00012 0.00000 0.02796 0.02993 3.09166 D64 0.40143 0.00001 0.00000 0.00356 0.00220 0.40363 D65 2.55140 -0.00001 0.00000 0.00686 0.00370 2.55510 D66 -1.72094 -0.00004 0.00000 0.00630 0.00474 -1.71620 D67 -2.77631 0.00004 0.00000 0.00302 0.00330 -2.77302 D68 -0.62634 0.00002 0.00000 0.00632 0.00480 -0.62154 D69 1.38450 -0.00001 0.00000 0.00575 0.00584 1.39034 D70 -0.55847 0.00006 0.00000 -0.01129 -0.00951 -0.56798 D71 1.55329 0.00000 0.00000 -0.00964 -0.00866 1.54463 D72 -2.71410 0.00003 0.00000 -0.00970 -0.00864 -2.72274 D73 -2.71920 0.00013 0.00000 -0.01439 -0.01401 -2.73322 D74 -0.60744 0.00006 0.00000 -0.01273 -0.01317 -0.62061 D75 1.40835 0.00010 0.00000 -0.01280 -0.01314 1.39521 D76 1.54690 0.00006 0.00000 -0.01266 -0.01224 1.53466 D77 -2.62453 -0.00001 0.00000 -0.01100 -0.01139 -2.63592 D78 -0.60873 0.00003 0.00000 -0.01106 -0.01137 -0.62010 D79 -0.66389 -0.00007 0.00000 -0.00681 -0.00780 -0.67169 D80 1.52760 -0.00023 0.00000 -0.00460 -0.00812 1.51948 D81 -2.69688 -0.00007 0.00000 -0.00707 -0.00921 -2.70609 D82 1.45270 -0.00002 0.00000 -0.03144 -0.03107 1.42162 D83 1.57756 -0.00009 0.00000 -0.00036 -0.00077 1.57679 D84 0.39921 -0.00001 0.00000 0.01178 0.01133 0.41054 D85 -2.77022 -0.00004 0.00000 0.01318 0.01272 -2.75750 D86 -0.67259 0.00003 0.00000 -0.03285 -0.03189 -0.70448 D87 -0.54772 -0.00004 0.00000 -0.00177 -0.00159 -0.54931 D88 -1.72608 0.00005 0.00000 0.01037 0.01051 -1.71556 D89 1.38768 0.00001 0.00000 0.01176 0.01191 1.39959 D90 -2.68265 0.00004 0.00000 -0.03460 -0.03370 -2.71635 D91 -2.55778 -0.00003 0.00000 -0.00352 -0.00340 -2.56119 D92 2.54705 0.00005 0.00000 0.00862 0.00870 2.55575 D93 -0.62238 0.00002 0.00000 0.01002 0.01009 -0.61229 D94 -1.73054 0.00030 0.00000 -0.00572 -0.00578 -1.73632 D95 0.43703 0.00008 0.00000 -0.00651 -0.00587 0.43116 D96 2.49710 0.00015 0.00000 -0.00437 -0.00396 2.49314 Item Value Threshold Converged? Maximum Force 0.001871 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.479925 0.001800 NO RMS Displacement 0.115941 0.001200 NO Predicted change in Energy= 9.064557D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.920497 -0.129052 -0.253254 2 6 0 1.769476 0.652796 -0.116624 3 6 0 1.713514 -0.576559 -0.660875 4 1 0 4.411994 -0.545435 0.635136 5 1 0 1.059726 1.409310 0.154121 6 1 0 0.946928 -1.221352 -1.026139 7 1 0 4.578960 0.199742 -1.067223 8 8 0 2.999230 -1.127881 -0.780144 9 8 0 3.100626 1.003163 0.161301 10 6 0 -1.309349 0.696889 1.327319 11 6 0 -1.155288 -0.742906 1.104741 12 6 0 -1.940534 -1.388379 0.226733 13 6 0 -3.022663 -0.681371 -0.539943 14 6 0 -2.787006 0.835451 -0.668678 15 6 0 -2.081956 1.434062 0.514902 16 1 0 -0.783166 1.123073 2.178744 17 1 0 -0.386350 -1.251134 1.682706 18 1 0 -1.857543 -2.458005 0.050497 19 1 0 -3.139922 -1.121911 -1.551787 20 1 0 -2.178706 1.042224 -1.576185 21 1 0 -2.218630 2.503808 0.652777 22 1 0 -3.757769 1.343219 -0.833821 23 1 0 -3.987048 -0.865724 -0.016618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.292781 0.000000 3 C 2.288491 1.345606 0.000000 4 H 1.097352 2.997299 2.993728 0.000000 5 H 3.273609 1.072082 2.243954 3.910256 0.000000 6 H 3.260764 2.239696 1.066222 3.901715 2.885502 7 H 1.097372 3.000350 2.996422 1.865796 3.916598 8 O 1.457397 2.263485 1.404011 2.082826 3.327441 9 O 1.458065 1.404265 2.257338 2.083833 2.080932 10 C 5.525547 3.400894 3.835660 5.895443 2.737965 11 C 5.290044 3.463230 3.372699 5.590542 3.231409 12 C 6.013982 4.248349 3.846943 6.421212 4.102913 13 C 6.970991 4.992374 4.738879 7.528174 4.638811 14 C 6.789215 4.593436 4.716833 7.445292 3.975382 15 C 6.250026 3.980292 4.453160 6.790011 3.162427 16 H 5.441219 3.464946 4.145551 5.670655 2.752686 17 H 4.853446 3.392658 3.218206 4.961806 3.392001 18 H 6.237149 4.781242 4.098577 6.580792 4.845340 19 H 7.247170 5.414007 4.964572 7.883298 5.191748 20 H 6.349985 4.227306 4.313656 7.130774 3.690008 21 H 6.741048 4.463543 5.164891 7.298176 3.492020 22 H 7.839669 5.616181 5.800896 8.512924 4.918197 23 H 7.945309 5.954282 5.744135 8.430378 5.538489 6 7 8 9 10 6 H 0.000000 7 H 3.900366 0.000000 8 O 2.069104 2.083398 0.000000 9 O 3.316157 2.083321 2.331941 0.000000 10 C 3.782751 6.375984 5.131768 4.571792 0.000000 11 C 3.031316 6.203839 4.578321 4.695918 1.465021 12 C 3.151988 6.833759 5.048062 5.580059 2.440908 13 C 4.035545 7.670662 6.043199 6.389372 2.884738 14 C 4.277907 7.404082 6.111270 5.948210 2.487302 15 C 4.312792 6.956613 5.836021 5.212472 1.341778 16 H 4.331378 6.335711 5.303615 4.378161 1.087854 17 H 3.019331 5.858452 4.188434 4.422164 2.184725 18 H 3.248617 7.052765 5.103669 6.047760 3.447339 19 H 4.121716 7.846191 6.187459 6.811392 3.866301 20 H 3.898195 6.828973 5.670455 5.558033 3.050471 21 H 5.168785 7.380675 6.516785 5.548691 2.132312 22 H 5.361734 8.418021 7.194877 6.938551 3.329118 23 H 5.048735 8.695716 7.032764 7.332088 3.379053 11 12 13 14 15 11 C 0.000000 12 C 1.343184 0.000000 13 C 2.489148 1.502882 0.000000 14 C 2.880751 2.542380 1.540408 0.000000 15 C 2.438404 2.840636 2.544147 1.502096 0.000000 16 H 2.184911 3.384855 3.957604 3.493696 2.133528 17 H 1.087936 2.134053 3.494988 3.955501 3.383656 18 H 2.132171 1.087219 2.205119 3.496850 3.926094 19 H 3.337597 2.161636 1.109799 2.176166 3.453041 20 H 3.379562 3.035634 2.181019 1.111914 2.129681 21 H 3.446175 3.925299 3.494913 2.202887 1.087220 22 H 3.857830 3.448006 2.173871 1.107918 2.153057 23 H 3.048178 2.126171 1.112607 2.181577 3.033299 16 17 18 19 20 16 H 0.000000 17 H 2.457718 0.000000 18 H 4.302074 2.507001 0.000000 19 H 4.950870 4.249800 2.448868 0.000000 20 H 4.006690 4.369485 3.873092 2.368125 0.000000 21 H 2.509096 4.303208 5.011259 4.342203 2.665726 22 H 4.239372 4.942676 4.340758 2.640848 1.770633 23 H 4.363461 4.000158 2.659822 1.772004 3.056569 21 22 23 21 H 0.000000 22 H 2.434315 0.000000 23 H 3.863824 2.366394 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.782974 -0.034998 -0.008796 2 6 0 1.608538 0.657279 -0.231119 3 6 0 1.617361 -0.681220 -0.368947 4 1 0 4.229109 -0.135425 0.988730 5 1 0 0.864536 1.429047 -0.245035 6 1 0 0.891318 -1.439692 -0.554453 7 1 0 4.481866 0.054777 -0.850055 8 8 0 2.921516 -1.186425 -0.245678 9 8 0 2.910724 1.133391 -0.008430 10 6 0 -1.553619 1.011717 0.969385 11 6 0 -1.349761 -0.418468 1.212902 12 6 0 -2.062779 -1.336551 0.539944 13 6 0 -3.113088 -0.947901 -0.462280 14 6 0 -2.908374 0.463930 -1.043384 15 6 0 -2.293037 1.428280 -0.069895 16 1 0 -1.091902 1.702041 1.672021 17 1 0 -0.605332 -0.689952 1.958373 18 1 0 -1.942051 -2.403752 0.708924 19 1 0 -3.156532 -1.683703 -1.291955 20 1 0 -2.250679 0.406737 -1.938101 21 1 0 -2.464965 2.481446 -0.278053 22 1 0 -3.879632 0.853608 -1.407103 23 1 0 -4.102946 -1.003274 0.042704 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2980096 0.4789273 0.4436917 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.3997318039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.002827 -0.007329 -0.000193 Ang= -0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.588959123207E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9984 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 -0.000125599 0.000143014 0.000020598 2 6 0.000431200 -0.000977242 -0.000418601 3 6 -0.000020853 0.001211259 -0.000124200 4 1 0.000043575 0.000060337 0.000053244 5 1 0.001640828 -0.000608640 -0.000079385 6 1 -0.000972480 -0.001210887 -0.000055936 7 1 0.000009701 0.000047370 0.000006574 8 8 -0.000437106 0.000018258 -0.000092256 9 8 -0.000628302 0.001287995 0.000670304 10 6 0.000115954 -0.000639225 0.000318657 11 6 -0.000701600 -0.000419180 -0.000591055 12 6 0.000185514 0.000912650 -0.000095477 13 6 0.000549454 -0.000645966 -0.000089141 14 6 -0.000178795 0.000151803 -0.000039191 15 6 -0.000416451 0.000204262 -0.000688067 16 1 -0.000036235 -0.000047435 -0.000016545 17 1 -0.000025071 -0.000048587 0.000002941 18 1 -0.000168638 0.000118162 -0.000142063 19 1 0.000521946 0.000133282 0.001385675 20 1 0.000019740 0.000125372 0.000123944 21 1 0.000008771 0.000025403 -0.000046990 22 1 0.000096814 0.000134489 -0.000015086 23 1 0.000087635 0.000023505 -0.000087945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001640828 RMS 0.000500449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001101866 RMS 0.000267353 Search for a saddle point. Step number 130 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 97 98 101 103 129 130 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00032 0.00008 0.00016 0.00051 0.00145 Eigenvalues --- 0.00527 0.00582 0.00753 0.00892 0.01051 Eigenvalues --- 0.01370 0.01487 0.01606 0.01647 0.01902 Eigenvalues --- 0.02149 0.02276 0.02483 0.02640 0.02945 Eigenvalues --- 0.03060 0.03461 0.03859 0.03991 0.04620 Eigenvalues --- 0.05096 0.05621 0.05671 0.05705 0.05830 Eigenvalues --- 0.06406 0.07274 0.08519 0.08661 0.08908 Eigenvalues --- 0.09958 0.10198 0.11354 0.14243 0.18773 Eigenvalues --- 0.20559 0.21620 0.22770 0.23136 0.23668 Eigenvalues --- 0.23952 0.25101 0.25471 0.26223 0.26484 Eigenvalues --- 0.26625 0.27595 0.28533 0.29315 0.30185 Eigenvalues --- 0.31838 0.32381 0.32865 0.39287 0.42155 Eigenvalues --- 0.57857 0.59363 0.67742 Eigenvectors required to have negative eigenvalues: R12 R11 R14 R8 R13 1 -0.67692 -0.36812 -0.36433 -0.28796 -0.15160 A50 D41 A47 D48 A49 1 -0.10265 -0.08985 -0.08457 0.08448 0.08405 RFO step: Lambda0=3.033130062D-06 Lambda=-2.36122878D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.900 Iteration 1 RMS(Cart)= 0.06427898 RMS(Int)= 0.00277614 Iteration 2 RMS(Cart)= 0.00357599 RMS(Int)= 0.00172112 Iteration 3 RMS(Cart)= 0.00000842 RMS(Int)= 0.00172111 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00172111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07369 0.00004 0.00000 0.00007 0.00007 2.07377 R2 2.07373 0.00002 0.00000 -0.00001 -0.00001 2.07372 R3 2.75408 0.00049 0.00000 0.00359 0.00307 2.75715 R4 2.75534 -0.00005 0.00000 0.00068 0.00053 2.75587 R5 2.54283 -0.00039 0.00000 -0.00388 -0.00314 2.53968 R6 2.02594 -0.00109 0.00000 -0.00672 -0.00340 2.02254 R7 2.65368 -0.00050 0.00000 -0.00183 -0.00138 2.65229 R8 7.52166 -0.00022 0.00000 0.04839 0.04410 7.56576 R9 2.01487 0.00101 0.00000 0.00631 0.00653 2.02140 R10 2.65320 -0.00034 0.00000 0.00087 0.00072 2.65391 R11 5.97612 0.00051 0.00000 0.10514 0.10843 6.08455 R12 6.97310 0.00014 0.00000 0.17599 0.17600 7.14910 R13 5.95639 0.00004 0.00000 -0.04540 -0.04523 5.91117 R14 7.78891 -0.00064 0.00000 -0.11573 -0.11557 7.67334 R15 2.76849 -0.00017 0.00000 -0.00064 -0.00080 2.76769 R16 2.53559 0.00038 0.00000 0.00137 0.00112 2.53671 R17 2.05575 -0.00005 0.00000 -0.00035 -0.00035 2.05539 R18 2.53825 -0.00098 0.00000 -0.00217 -0.00215 2.53610 R19 2.05590 0.00001 0.00000 -0.00009 -0.00009 2.05581 R20 2.84004 -0.00081 0.00000 -0.00260 -0.00296 2.83708 R21 2.05455 -0.00011 0.00000 0.00012 0.00012 2.05467 R22 2.91095 0.00014 0.00000 0.00048 0.00040 2.91135 R23 2.09722 -0.00110 0.00000 -0.00368 -0.00414 2.09307 R24 2.10252 -0.00012 0.00000 -0.00005 -0.00005 2.10247 R25 2.83855 -0.00050 0.00000 -0.00144 -0.00104 2.83750 R26 2.10121 -0.00001 0.00000 -0.00186 0.00017 2.10139 R27 2.09366 -0.00002 0.00000 -0.00013 -0.00013 2.09353 R28 2.05455 0.00002 0.00000 0.00015 0.00015 2.05470 A1 2.03246 -0.00001 0.00000 -0.00011 -0.00011 2.03234 A2 1.89205 0.00000 0.00000 -0.00092 -0.00107 1.89099 A3 1.89264 -0.00009 0.00000 -0.00030 0.00012 1.89276 A4 1.89282 0.00003 0.00000 0.00028 0.00052 1.89334 A5 1.89192 -0.00009 0.00000 -0.00005 -0.00038 1.89154 A6 1.85410 0.00019 0.00000 0.00125 0.00105 1.85515 A7 2.37359 -0.00006 0.00000 0.01045 0.00703 2.38061 A8 1.92561 0.00103 0.00000 0.01136 0.00953 1.93514 A9 1.77548 -0.00005 0.00000 -0.04522 -0.04686 1.72862 A10 1.98397 -0.00097 0.00000 -0.02178 -0.01655 1.96742 A11 2.56234 -0.00099 0.00000 0.06157 0.05513 2.61747 A12 2.37599 0.00014 0.00000 0.00941 0.00814 2.38413 A13 1.93374 -0.00049 0.00000 -0.00747 -0.00631 1.92743 A14 1.97341 0.00035 0.00000 -0.00187 -0.00179 1.97162 A15 1.97403 0.00019 0.00000 -0.09889 -0.09868 1.87535 A16 0.61358 -0.00010 0.00000 -0.01684 -0.01618 0.59740 A17 2.15857 -0.00019 0.00000 0.06800 0.06596 2.22453 A18 2.40683 -0.00030 0.00000 0.04565 0.04276 2.44959 A19 0.54262 -0.00020 0.00000 0.00939 0.00924 0.55186 A20 1.85359 -0.00004 0.00000 0.00191 0.00164 1.85523 A21 1.85773 -0.00069 0.00000 -0.00703 -0.00590 1.85183 A22 2.10424 -0.00020 0.00000 0.00126 0.00084 2.10508 A23 2.04100 0.00007 0.00000 -0.00046 -0.00024 2.04076 A24 2.13787 0.00013 0.00000 -0.00081 -0.00060 2.13726 A25 2.10611 0.00014 0.00000 -0.00159 -0.00144 2.10467 A26 2.04061 -0.00002 0.00000 0.00113 0.00105 2.04166 A27 2.13646 -0.00012 0.00000 0.00046 0.00039 2.13684 A28 1.26486 -0.00002 0.00000 0.00288 0.00244 1.26729 A29 2.01740 0.00005 0.00000 -0.03147 -0.03163 1.98578 A30 1.48848 0.00006 0.00000 0.02812 0.02872 1.51720 A31 2.12744 0.00015 0.00000 -0.00006 0.00021 2.12765 A32 2.13425 -0.00003 0.00000 0.00257 0.00234 2.13659 A33 2.02094 -0.00012 0.00000 -0.00255 -0.00259 2.01834 A34 1.97764 0.00009 0.00000 0.00262 0.00231 1.97994 A35 1.93312 -0.00004 0.00000 -0.00590 -0.00607 1.92705 A36 1.88201 0.00001 0.00000 0.00058 0.00053 1.88254 A37 1.90800 -0.00002 0.00000 0.00328 0.00341 1.91140 A38 1.91247 0.00001 0.00000 -0.00139 -0.00092 1.91155 A39 1.84574 -0.00007 0.00000 0.00064 0.00060 1.84634 A40 1.98054 -0.00017 0.00000 -0.00314 -0.00320 1.97734 A41 1.91242 0.00012 0.00000 0.00103 0.00041 1.91283 A42 1.90679 0.00015 0.00000 0.00276 0.00311 1.90990 A43 1.88831 -0.00003 0.00000 0.00050 0.00096 1.88927 A44 1.92418 -0.00005 0.00000 0.00045 0.00024 1.92442 A45 1.84675 -0.00002 0.00000 -0.00152 -0.00144 1.84531 A46 0.96558 0.00010 0.00000 0.02178 0.02161 0.98719 A47 1.82445 0.00012 0.00000 -0.00213 -0.00192 1.82253 A48 1.91228 -0.00013 0.00000 -0.01856 -0.01889 1.89339 A49 1.03880 0.00006 0.00000 -0.00738 -0.00747 1.03132 A50 1.95335 0.00005 0.00000 0.02840 0.02715 1.98050 A51 1.71839 0.00000 0.00000 -0.01976 -0.01857 1.69981 A52 2.12753 -0.00006 0.00000 0.00037 0.00065 2.12818 A53 2.13669 0.00010 0.00000 -0.00039 -0.00011 2.13658 A54 2.01865 -0.00004 0.00000 0.00002 -0.00056 2.01809 A55 1.35773 0.00012 0.00000 0.00197 0.00143 1.35916 A56 1.68697 0.00006 0.00000 -0.00586 -0.00604 1.68092 D1 2.02807 -0.00003 0.00000 0.00000 -0.00051 2.02756 D2 -2.03340 -0.00002 0.00000 -0.00056 -0.00102 -2.03442 D3 -0.00290 -0.00002 0.00000 0.00016 -0.00067 -0.00357 D4 -2.02672 -0.00013 0.00000 -0.00060 -0.00095 -2.02767 D5 2.03496 0.00001 0.00000 -0.00023 -0.00063 2.03432 D6 0.00385 -0.00008 0.00000 -0.00117 -0.00159 0.00226 D7 0.02006 -0.00006 0.00000 -0.01669 -0.01375 0.00631 D8 -3.13340 0.00010 0.00000 -0.00842 -0.00441 -3.13782 D9 -3.12805 -0.00033 0.00000 -0.01002 -0.01332 -3.14137 D10 0.00167 -0.00017 0.00000 -0.00175 -0.00399 -0.00231 D11 0.16600 -0.00012 0.00000 -0.12325 -0.11971 0.04629 D12 -2.98746 0.00004 0.00000 -0.11497 -0.11037 -3.09783 D13 -0.35433 -0.00005 0.00000 -0.09229 -0.08669 -0.44101 D14 2.79394 0.00022 0.00000 -0.09921 -0.08719 2.70675 D15 -0.00347 0.00015 0.00000 0.00179 0.00342 -0.00006 D16 3.13318 -0.00005 0.00000 0.00695 0.00381 3.13698 D17 2.86302 0.00019 0.00000 0.18057 0.18751 3.05053 D18 1.42441 -0.00017 0.00000 0.03679 0.03685 1.46126 D19 -0.65211 -0.00002 0.00000 0.03685 0.03657 -0.61554 D20 -2.82564 0.00003 0.00000 0.04851 0.04870 -2.77694 D21 -1.45400 -0.00032 0.00000 -0.13753 -0.14024 -1.59424 D22 2.75267 -0.00016 0.00000 -0.13747 -0.14052 2.61215 D23 0.57914 -0.00011 0.00000 -0.12581 -0.12839 0.45075 D24 -0.60585 0.00023 0.00000 0.10630 0.10630 -0.49955 D25 0.04184 -0.00014 0.00000 0.16919 0.17113 0.21297 D26 2.54780 0.00007 0.00000 0.09791 0.09682 2.64462 D27 -3.08770 -0.00031 0.00000 0.16081 0.16166 -2.92604 D28 0.00085 0.00011 0.00000 0.00095 0.00282 0.00367 D29 3.13351 0.00023 0.00000 0.00728 0.00987 -3.13981 D30 2.27133 -0.00003 0.00000 -0.01685 -0.01584 2.25549 D31 0.26258 0.00005 0.00000 -0.00293 -0.00269 0.25989 D32 -1.86885 0.00008 0.00000 -0.00388 -0.00283 -1.87168 D33 2.01376 0.00008 0.00000 0.09569 0.09307 2.10684 D34 -0.33368 0.00000 0.00000 0.00785 0.00772 -0.32595 D35 -0.25508 -0.00034 0.00000 -0.03057 -0.02981 -0.28488 D36 1.79717 -0.00019 0.00000 -0.02622 -0.02511 1.77206 D37 -2.45456 -0.00029 0.00000 -0.01977 -0.01907 -2.47364 D38 -2.49671 -0.00013 0.00000 -0.00912 -0.00968 -2.50638 D39 -0.44446 0.00002 0.00000 -0.00476 -0.00498 -0.44944 D40 1.58700 -0.00008 0.00000 0.00168 0.00106 1.58805 D41 -0.76770 0.00026 0.00000 -0.07630 -0.07676 -0.84446 D42 0.56724 0.00009 0.00000 0.01624 0.01658 0.58381 D43 -0.18628 -0.00010 0.00000 0.00035 0.00047 -0.18582 D44 2.95952 -0.00004 0.00000 0.00065 0.00043 2.95995 D45 2.94192 -0.00012 0.00000 -0.00034 0.00013 2.94205 D46 -0.19546 -0.00006 0.00000 -0.00004 0.00010 -0.19537 D47 -1.52918 -0.00021 0.00000 -0.01104 -0.01105 -1.54024 D48 -1.74477 -0.00005 0.00000 -0.03180 -0.03016 -1.77493 D49 -0.02962 0.00007 0.00000 0.00039 0.00028 -0.02934 D50 3.14020 -0.00002 0.00000 0.00071 0.00124 3.14144 D51 1.62656 -0.00019 0.00000 -0.01032 -0.01070 1.61586 D52 1.41097 -0.00003 0.00000 -0.03108 -0.02981 1.38117 D53 3.12612 0.00009 0.00000 0.00111 0.00063 3.12675 D54 0.01276 0.00000 0.00000 0.00143 0.00159 0.01435 D55 1.89117 0.00001 0.00000 -0.03741 -0.03809 1.85308 D56 -0.02328 -0.00003 0.00000 -0.00176 -0.00196 -0.02523 D57 -3.12754 0.00009 0.00000 -0.00012 -0.00038 -3.12792 D58 -1.25487 -0.00006 0.00000 -0.03773 -0.03806 -1.29292 D59 3.11387 -0.00010 0.00000 -0.00208 -0.00192 3.11195 D60 0.00961 0.00002 0.00000 -0.00044 -0.00034 0.00927 D61 -1.07170 0.00008 0.00000 0.01743 0.01820 -1.05349 D62 1.07978 0.00009 0.00000 0.01916 0.01973 1.09951 D63 3.09166 0.00000 0.00000 0.01710 0.01752 3.10918 D64 0.40363 0.00015 0.00000 0.00278 0.00303 0.40665 D65 2.55510 0.00016 0.00000 0.00451 0.00455 2.55966 D66 -1.71620 0.00006 0.00000 0.00245 0.00234 -1.71386 D67 -2.77302 0.00004 0.00000 0.00134 0.00164 -2.77137 D68 -0.62154 0.00005 0.00000 0.00307 0.00317 -0.61837 D69 1.39034 -0.00004 0.00000 0.00101 0.00096 1.39130 D70 -0.56798 -0.00009 0.00000 -0.00116 -0.00126 -0.56925 D71 1.54463 -0.00015 0.00000 -0.00189 -0.00190 1.54272 D72 -2.72274 -0.00002 0.00000 -0.00160 -0.00166 -2.72440 D73 -2.73322 -0.00009 0.00000 0.00218 0.00241 -2.73080 D74 -0.62061 -0.00014 0.00000 0.00144 0.00177 -0.61884 D75 1.39521 -0.00002 0.00000 0.00174 0.00202 1.39723 D76 1.53466 0.00000 0.00000 0.00034 0.00030 1.53495 D77 -2.63592 -0.00006 0.00000 -0.00039 -0.00035 -2.63627 D78 -0.62010 0.00007 0.00000 -0.00010 -0.00010 -0.62020 D79 -0.67169 -0.00007 0.00000 -0.02554 -0.02600 -0.69769 D80 1.51948 0.00000 0.00000 -0.02398 -0.02489 1.49459 D81 -2.70609 -0.00003 0.00000 -0.02361 -0.02392 -2.73001 D82 1.42162 0.00010 0.00000 0.02368 0.02375 1.44538 D83 1.57679 0.00000 0.00000 0.00483 0.00415 1.58094 D84 0.41054 -0.00009 0.00000 -0.00079 -0.00061 0.40993 D85 -2.75750 0.00000 0.00000 -0.00109 -0.00150 -2.75900 D86 -0.70448 0.00008 0.00000 0.02408 0.02465 -0.67983 D87 -0.54931 -0.00003 0.00000 0.00522 0.00504 -0.54427 D88 -1.71556 -0.00012 0.00000 -0.00040 0.00029 -1.71527 D89 1.39959 -0.00003 0.00000 -0.00070 -0.00061 1.39898 D90 -2.71635 0.00014 0.00000 0.02537 0.02570 -2.69065 D91 -2.56119 0.00003 0.00000 0.00651 0.00609 -2.55509 D92 2.55575 -0.00005 0.00000 0.00089 0.00134 2.55709 D93 -0.61229 0.00004 0.00000 0.00059 0.00045 -0.61184 D94 -1.73632 0.00019 0.00000 -0.01011 -0.00927 -1.74558 D95 0.43116 0.00005 0.00000 -0.01301 -0.01234 0.41882 D96 2.49314 -0.00003 0.00000 -0.01303 -0.01234 2.48080 Item Value Threshold Converged? Maximum Force 0.001102 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.347015 0.001800 NO RMS Displacement 0.064712 0.001200 NO Predicted change in Energy=-1.545970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.939415 -0.110850 -0.349057 2 6 0 1.807560 0.648852 -0.017263 3 6 0 1.705998 -0.557666 -0.600513 4 1 0 4.499787 -0.560326 0.480534 5 1 0 1.130170 1.397591 0.337753 6 1 0 0.914491 -1.200674 -0.923414 7 1 0 4.531570 0.253730 -1.197965 8 8 0 2.981107 -1.094375 -0.842081 9 8 0 3.152869 1.000320 0.173837 10 6 0 -1.359560 0.690078 1.352306 11 6 0 -1.219070 -0.754535 1.156349 12 6 0 -1.976493 -1.398264 0.254676 13 6 0 -3.013710 -0.685491 -0.563910 14 6 0 -2.750155 0.825749 -0.706047 15 6 0 -2.085498 1.428388 0.497983 16 1 0 -0.863394 1.120069 2.219454 17 1 0 -0.483958 -1.267066 1.773133 18 1 0 -1.905733 -2.471234 0.093706 19 1 0 -3.093957 -1.143254 -1.569298 20 1 0 -2.101549 1.009677 -1.590377 21 1 0 -2.209433 2.502196 0.615424 22 1 0 -3.703795 1.347684 -0.919301 23 1 0 -4.001643 -0.846570 -0.078242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287365 0.000000 3 C 2.291512 1.343942 0.000000 4 H 1.097391 2.992991 2.995651 0.000000 5 H 3.261741 1.070282 2.243869 3.899762 0.000000 6 H 3.266155 2.244867 1.069677 3.903263 2.896212 7 H 1.097365 2.995063 2.999861 1.865759 3.903378 8 O 1.459023 2.257515 1.404391 2.083484 3.320823 9 O 1.458345 1.403533 2.262824 2.084194 2.067850 10 C 5.622744 3.450807 3.842917 6.054374 2.780044 11 C 5.412074 3.536573 3.417798 5.761924 3.289479 12 C 6.084397 4.310880 3.872814 6.534168 4.180318 13 C 6.980137 5.032290 4.721580 7.586776 4.724825 14 C 6.764245 4.612861 4.667148 7.476017 4.058750 15 C 6.275851 4.003630 4.418885 6.879045 3.219805 16 H 5.583850 3.515529 4.167587 5.883135 2.755379 17 H 5.040512 3.482429 3.306562 5.196923 3.430178 18 H 6.319272 4.851370 4.145875 6.695662 4.923827 19 H 7.212709 5.444752 4.931635 7.887114 5.285451 20 H 6.268150 4.229187 4.234833 7.094450 3.783143 21 H 6.750301 4.468939 5.115844 7.376373 3.528485 22 H 7.801997 5.628240 5.744375 8.538080 4.994987 23 H 7.979663 5.998904 5.738763 8.524581 5.616477 6 7 8 9 10 6 H 0.000000 7 H 3.908187 0.000000 8 O 2.070946 2.085180 0.000000 9 O 3.325458 2.083279 2.334381 0.000000 10 C 3.731642 6.434259 5.180829 4.674083 0.000000 11 C 3.012729 6.295177 4.663764 4.812349 1.464597 12 C 3.128054 6.869798 5.086553 5.663046 2.438559 13 C 3.978118 7.629902 6.015180 6.435288 2.881021 14 C 4.193241 7.320704 6.045887 5.970793 2.487766 15 C 4.234651 6.931208 5.816407 5.265815 1.342370 16 H 4.292358 6.444759 5.390449 4.508798 1.087666 17 H 3.038327 6.024596 4.344634 4.574418 2.184991 18 H 3.256151 7.108636 5.162620 6.135761 3.446197 19 H 4.060557 7.761322 6.118630 6.830539 3.860700 20 H 3.798288 6.687579 5.551610 5.542693 3.051569 21 H 5.083126 7.333832 6.480845 5.586137 2.132851 22 H 5.274724 8.312378 7.117411 6.951940 3.329877 23 H 5.000808 8.676414 7.028773 7.393348 3.374664 11 12 13 14 15 11 C 0.000000 12 C 1.342047 0.000000 13 C 2.486924 1.501315 0.000000 14 C 2.882714 2.543182 1.540620 0.000000 15 C 2.439118 2.839197 2.541196 1.501543 0.000000 16 H 2.184225 3.382505 3.953608 3.493572 2.133556 17 H 1.087887 2.133209 3.492798 3.957506 3.384732 18 H 2.132550 1.087283 2.202034 3.496105 3.924641 19 H 3.330984 2.154214 1.107606 2.177240 3.450215 20 H 3.381674 3.036122 2.181574 1.112006 2.129981 21 H 3.446697 3.924027 3.492712 2.202077 1.087298 22 H 3.860247 3.449931 2.176309 1.107846 2.152694 23 H 3.045554 2.125191 1.112579 2.181058 3.029700 16 17 18 19 20 16 H 0.000000 17 H 2.457964 0.000000 18 H 4.301480 2.508373 0.000000 19 H 4.944965 4.242554 2.437415 0.000000 20 H 4.007496 4.371882 3.871850 2.370745 0.000000 21 H 2.508986 4.304055 5.009934 4.341048 2.665485 22 H 4.239277 4.945045 4.340893 2.645595 1.769685 23 H 4.358403 3.997313 2.657431 1.770639 3.056561 21 22 23 21 H 0.000000 22 H 2.433392 0.000000 23 H 3.861013 2.368722 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.808429 -0.072429 -0.072830 2 6 0 1.646330 0.671657 -0.133680 3 6 0 1.605082 -0.662164 -0.293058 4 1 0 4.319101 -0.204356 0.889499 5 1 0 0.933779 1.468743 -0.084400 6 1 0 0.848326 -1.405230 -0.432275 7 1 0 4.450241 0.017204 -0.958411 8 8 0 2.902603 -1.199038 -0.270263 9 8 0 2.969439 1.117580 0.009292 10 6 0 -1.606309 1.036630 0.959571 11 6 0 -1.428176 -0.386216 1.257601 12 6 0 -2.111823 -1.317754 0.574993 13 6 0 -3.103434 -0.951873 -0.491208 14 6 0 -2.856809 0.438919 -1.106336 15 6 0 -2.285422 1.426885 -0.130595 16 1 0 -1.177291 1.745030 1.664646 17 1 0 -0.727734 -0.640517 2.050199 18 1 0 -2.011980 -2.380885 0.779856 19 1 0 -3.107732 -1.715719 -1.293275 20 1 0 -2.153195 0.348546 -1.962677 21 1 0 -2.435385 2.474546 -0.379863 22 1 0 -3.802667 0.825566 -1.534331 23 1 0 -4.119013 -0.983185 -0.037939 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2665432 0.4730939 0.4403740 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 341.7690748728 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.007119 0.003558 0.002627 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.589904177101E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9984 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 0.000047244 -0.000245252 -0.000099430 2 6 -0.001256249 0.001981775 0.001150173 3 6 0.000505808 -0.000703801 -0.000640111 4 1 0.000010873 0.000045245 -0.000009633 5 1 -0.000158680 -0.000351068 -0.000156218 6 1 0.000103460 0.000286829 0.000347223 7 1 -0.000088700 -0.000142385 -0.000045014 8 8 0.000498098 0.000018809 -0.000013952 9 8 0.000031676 -0.000924431 -0.000477829 10 6 -0.000095090 0.000148205 0.000083676 11 6 0.000276752 -0.000007397 0.000174236 12 6 -0.000012984 -0.000209604 -0.000190985 13 6 -0.000228435 -0.000013569 -0.000182793 14 6 0.000010941 -0.000241539 -0.000113019 15 6 0.000190714 0.000161165 -0.000124528 16 1 -0.000021210 0.000021188 0.000012259 17 1 0.000014275 0.000008690 0.000023352 18 1 0.000051920 -0.000003102 0.000011028 19 1 0.000039583 0.000150476 0.000067184 20 1 0.000060842 0.000095912 0.000154856 21 1 0.000042061 0.000004365 0.000042046 22 1 0.000003660 -0.000102014 0.000028067 23 1 -0.000026559 0.000021502 -0.000040588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001981775 RMS 0.000387511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000913972 RMS 0.000154743 Search for a saddle point. Step number 131 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 97 98 99 117 118 119 122 123 124 125 128 130 131 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00016 0.00004 0.00017 0.00058 0.00147 Eigenvalues --- 0.00517 0.00588 0.00744 0.00890 0.01045 Eigenvalues --- 0.01354 0.01488 0.01593 0.01633 0.01884 Eigenvalues --- 0.02144 0.02273 0.02462 0.02638 0.02919 Eigenvalues --- 0.03060 0.03438 0.03853 0.03976 0.04576 Eigenvalues --- 0.05015 0.05591 0.05659 0.05675 0.05812 Eigenvalues --- 0.06410 0.07267 0.08504 0.08668 0.08898 Eigenvalues --- 0.09959 0.10198 0.11344 0.13771 0.18699 Eigenvalues --- 0.20505 0.21598 0.22625 0.22985 0.23627 Eigenvalues --- 0.23935 0.25093 0.25397 0.26221 0.26483 Eigenvalues --- 0.26611 0.27596 0.28479 0.29244 0.30210 Eigenvalues --- 0.31758 0.32321 0.32784 0.39289 0.42141 Eigenvalues --- 0.57874 0.59230 0.67722 Eigenvectors required to have negative eigenvalues: R12 R11 R14 R8 A50 1 -0.70959 -0.36070 -0.28161 -0.25064 -0.11174 D19 D35 D37 D48 A18 1 -0.10506 -0.09968 -0.09566 0.09331 -0.09278 RFO step: Lambda0=2.451577766D-05 Lambda=-1.22830541D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.568 Iteration 1 RMS(Cart)= 0.04575407 RMS(Int)= 0.00188196 Iteration 2 RMS(Cart)= 0.00218211 RMS(Int)= 0.00111907 Iteration 3 RMS(Cart)= 0.00000615 RMS(Int)= 0.00111907 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00111907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07377 -0.00002 0.00000 -0.00009 -0.00009 2.07368 R2 2.07372 -0.00006 0.00000 0.00006 0.00006 2.07378 R3 2.75715 -0.00050 0.00000 -0.00249 -0.00262 2.75454 R4 2.75587 0.00020 0.00000 -0.00104 -0.00115 2.75472 R5 2.53968 0.00078 0.00000 0.00325 0.00394 2.54362 R6 2.02254 -0.00020 0.00000 -0.00109 0.00090 2.02344 R7 2.65229 0.00004 0.00000 0.00160 0.00167 2.65396 R8 7.56576 -0.00023 0.00000 0.01485 0.01215 7.57791 R9 2.02140 -0.00034 0.00000 -0.00081 0.00021 2.02160 R10 2.65391 0.00027 0.00000 -0.00038 -0.00034 2.65357 R11 6.08455 -0.00002 0.00000 0.08852 0.09020 6.17475 R12 7.14910 -0.00011 0.00000 0.18543 0.18476 7.33386 R13 5.91117 0.00000 0.00000 -0.05318 -0.05250 5.85867 R14 7.67334 0.00004 0.00000 -0.13148 -0.13063 7.54271 R15 2.76769 0.00017 0.00000 -0.00008 -0.00003 2.76766 R16 2.53671 0.00003 0.00000 0.00002 -0.00011 2.53660 R17 2.05539 0.00001 0.00000 -0.00007 -0.00007 2.05532 R18 2.53610 0.00032 0.00000 0.00063 0.00072 2.53682 R19 2.05581 0.00002 0.00000 -0.00003 -0.00003 2.05578 R20 2.83708 0.00018 0.00000 -0.00059 -0.00129 2.83579 R21 2.05467 0.00000 0.00000 0.00002 0.00002 2.05468 R22 2.91135 -0.00007 0.00000 -0.00075 -0.00152 2.90983 R23 2.09307 -0.00015 0.00000 -0.00050 -0.00132 2.09175 R24 2.10247 0.00000 0.00000 -0.00008 -0.00008 2.10239 R25 2.83750 0.00011 0.00000 0.00066 0.00104 2.83854 R26 2.10139 -0.00009 0.00000 -0.00019 0.00078 2.10216 R27 2.09353 -0.00006 0.00000 -0.00002 -0.00002 2.09351 R28 2.05470 0.00000 0.00000 -0.00009 -0.00009 2.05461 A1 2.03234 0.00002 0.00000 0.00001 0.00001 2.03235 A2 1.89099 0.00006 0.00000 0.00147 0.00116 1.89215 A3 1.89276 -0.00002 0.00000 0.00001 0.00031 1.89307 A4 1.89334 -0.00016 0.00000 -0.00098 -0.00066 1.89268 A5 1.89154 0.00012 0.00000 0.00042 0.00014 1.89168 A6 1.85515 -0.00004 0.00000 -0.00105 -0.00108 1.85406 A7 2.38061 0.00021 0.00000 -0.00006 -0.00076 2.37986 A8 1.93514 -0.00091 0.00000 -0.00697 -0.00723 1.92791 A9 1.72862 0.00016 0.00000 -0.05083 -0.05177 1.67684 A10 1.96742 0.00070 0.00000 0.00705 0.00799 1.97540 A11 2.61747 0.00076 0.00000 0.06330 0.06072 2.67819 A12 2.38413 -0.00030 0.00000 -0.00183 -0.00104 2.38309 A13 1.92743 0.00043 0.00000 0.00363 0.00351 1.93094 A14 1.97162 -0.00014 0.00000 -0.00179 -0.00249 1.96914 A15 1.87535 -0.00006 0.00000 -0.08458 -0.08364 1.79171 A16 0.59740 0.00000 0.00000 -0.01693 -0.01643 0.58097 A17 2.22453 0.00012 0.00000 0.05335 0.05146 2.27599 A18 2.44959 0.00009 0.00000 0.06429 0.06289 2.51248 A19 0.55186 0.00000 0.00000 0.01296 0.01257 0.56443 A20 1.85523 -0.00008 0.00000 -0.00023 -0.00007 1.85516 A21 1.85183 0.00060 0.00000 0.00463 0.00486 1.85669 A22 2.10508 0.00005 0.00000 -0.00026 -0.00067 2.10441 A23 2.04076 0.00000 0.00000 0.00036 0.00058 2.04133 A24 2.13726 -0.00005 0.00000 -0.00010 0.00010 2.13736 A25 2.10467 -0.00008 0.00000 0.00039 0.00042 2.10509 A26 2.04166 0.00002 0.00000 0.00007 0.00005 2.04171 A27 2.13684 0.00006 0.00000 -0.00045 -0.00047 2.13637 A28 1.26729 0.00004 0.00000 -0.00017 -0.00063 1.26666 A29 1.98578 0.00001 0.00000 -0.04010 -0.03966 1.94612 A30 1.51720 -0.00005 0.00000 0.03553 0.03588 1.55308 A31 2.12765 -0.00002 0.00000 0.00054 0.00067 2.12832 A32 2.13659 0.00001 0.00000 -0.00128 -0.00149 2.13510 A33 2.01834 0.00001 0.00000 0.00078 0.00086 2.01920 A34 1.97994 -0.00001 0.00000 -0.00024 -0.00016 1.97979 A35 1.92705 -0.00003 0.00000 -0.00036 -0.00091 1.92614 A36 1.88254 0.00006 0.00000 0.00057 0.00055 1.88310 A37 1.91140 0.00001 0.00000 0.00053 0.00068 1.91209 A38 1.91155 -0.00003 0.00000 -0.00044 -0.00027 1.91128 A39 1.84634 0.00000 0.00000 -0.00005 0.00011 1.84645 A40 1.97734 0.00009 0.00000 0.00179 0.00170 1.97904 A41 1.91283 0.00000 0.00000 0.00164 0.00103 1.91386 A42 1.90990 -0.00006 0.00000 -0.00140 -0.00098 1.90892 A43 1.88927 -0.00005 0.00000 -0.00139 -0.00087 1.88840 A44 1.92442 -0.00001 0.00000 -0.00030 -0.00045 1.92397 A45 1.84531 0.00003 0.00000 -0.00047 -0.00057 1.84474 A46 0.98719 0.00000 0.00000 0.00935 0.00917 0.99636 A47 1.82253 -0.00005 0.00000 0.00942 0.00948 1.83201 A48 1.89339 0.00001 0.00000 -0.01873 -0.01878 1.87461 A49 1.03132 -0.00002 0.00000 -0.01173 -0.01186 1.01946 A50 1.98050 -0.00004 0.00000 0.03356 0.03253 2.01303 A51 1.69981 0.00002 0.00000 -0.02001 -0.01892 1.68090 A52 2.12818 -0.00003 0.00000 -0.00017 0.00003 2.12821 A53 2.13658 -0.00003 0.00000 0.00029 0.00055 2.13714 A54 2.01809 0.00005 0.00000 -0.00013 -0.00061 2.01748 A55 1.35916 0.00006 0.00000 -0.00270 -0.00303 1.35613 A56 1.68092 0.00006 0.00000 -0.01302 -0.01326 1.66766 D1 2.02756 0.00001 0.00000 0.00358 0.00313 2.03069 D2 -2.03442 -0.00003 0.00000 0.00392 0.00348 -2.03094 D3 -0.00357 0.00002 0.00000 0.00338 0.00276 -0.00081 D4 -2.02767 -0.00003 0.00000 -0.00363 -0.00409 -2.03176 D5 2.03432 -0.00012 0.00000 -0.00394 -0.00440 2.02992 D6 0.00226 0.00002 0.00000 -0.00246 -0.00315 -0.00088 D7 0.00631 0.00000 0.00000 -0.01244 -0.01172 -0.00540 D8 -3.13782 0.00002 0.00000 -0.00408 -0.00208 -3.13990 D9 -3.14137 0.00006 0.00000 -0.00673 -0.01033 3.13149 D10 -0.00231 0.00007 0.00000 0.00162 -0.00069 -0.00301 D11 0.04629 -0.00003 0.00000 -0.07409 -0.07155 -0.02526 D12 -3.09783 -0.00002 0.00000 -0.06574 -0.06192 3.12343 D13 -0.44101 -0.00002 0.00000 -0.02622 -0.02333 -0.46434 D14 2.70675 -0.00007 0.00000 -0.03196 -0.02471 2.68204 D15 -0.00006 -0.00006 0.00000 0.00060 0.00243 0.00237 D16 3.13698 -0.00002 0.00000 0.00485 0.00345 3.14044 D17 3.05053 0.00000 0.00000 0.12320 0.12716 -3.10550 D18 1.46126 0.00003 0.00000 0.04847 0.04788 1.50914 D19 -0.61554 0.00004 0.00000 0.05512 0.05410 -0.56144 D20 -2.77694 -0.00001 0.00000 0.05985 0.05944 -2.71749 D21 -1.59424 0.00002 0.00000 -0.06794 -0.06998 -1.66422 D22 2.61215 0.00002 0.00000 -0.06129 -0.06376 2.54839 D23 0.45075 -0.00002 0.00000 -0.05656 -0.05842 0.39233 D24 -0.49955 0.00000 0.00000 0.02742 0.02604 -0.47351 D25 0.21297 0.00010 0.00000 0.08465 0.08632 0.29929 D26 2.64462 -0.00001 0.00000 0.01891 0.01625 2.66087 D27 -2.92604 0.00008 0.00000 0.07614 0.07653 -2.84951 D28 0.00367 -0.00005 0.00000 -0.00313 -0.00134 0.00233 D29 -3.13981 -0.00004 0.00000 0.00310 0.00585 -3.13397 D30 2.25549 0.00000 0.00000 -0.01645 -0.01582 2.23967 D31 0.25989 0.00002 0.00000 0.00162 0.00191 0.26180 D32 -1.87168 -0.00004 0.00000 -0.00063 0.00029 -1.87139 D33 2.10684 -0.00003 0.00000 0.05915 0.05852 2.16536 D34 -0.32595 -0.00006 0.00000 0.00324 0.00302 -0.32293 D35 -0.28488 0.00005 0.00000 0.03372 0.03488 -0.25001 D36 1.77206 0.00004 0.00000 0.03912 0.04070 1.81276 D37 -2.47364 0.00003 0.00000 0.05007 0.05094 -2.42270 D38 -2.50638 0.00005 0.00000 -0.00882 -0.00957 -2.51595 D39 -0.44944 0.00004 0.00000 -0.00342 -0.00375 -0.45319 D40 1.58805 0.00004 0.00000 0.00753 0.00649 1.59454 D41 -0.84446 -0.00011 0.00000 -0.01334 -0.01435 -0.85881 D42 0.58381 0.00002 0.00000 0.01676 0.01689 0.60070 D43 -0.18582 0.00000 0.00000 0.00088 0.00113 -0.18469 D44 2.95995 0.00000 0.00000 0.00067 0.00067 2.96062 D45 2.94205 0.00003 0.00000 0.00125 0.00175 2.94380 D46 -0.19537 0.00003 0.00000 0.00103 0.00130 -0.19407 D47 -1.54024 0.00007 0.00000 -0.01703 -0.01683 -1.55707 D48 -1.77493 0.00008 0.00000 -0.03462 -0.03335 -1.80828 D49 -0.02934 0.00003 0.00000 0.00221 0.00210 -0.02725 D50 3.14144 0.00004 0.00000 0.00264 0.00311 -3.13863 D51 1.61586 0.00004 0.00000 -0.01741 -0.01749 1.59836 D52 1.38117 0.00005 0.00000 -0.03501 -0.03401 1.34716 D53 3.12675 0.00000 0.00000 0.00182 0.00144 3.12819 D54 0.01435 0.00001 0.00000 0.00225 0.00245 0.01680 D55 1.85308 0.00002 0.00000 -0.04878 -0.04887 1.80421 D56 -0.02523 -0.00001 0.00000 -0.00109 -0.00134 -0.02657 D57 -3.12792 -0.00001 0.00000 -0.00258 -0.00274 -3.13066 D58 -1.29292 0.00003 0.00000 -0.04855 -0.04838 -1.34131 D59 3.11195 -0.00001 0.00000 -0.00085 -0.00085 3.11110 D60 0.00927 -0.00001 0.00000 -0.00235 -0.00226 0.00701 D61 -1.05349 -0.00004 0.00000 0.02156 0.02208 -1.03141 D62 1.09951 -0.00005 0.00000 0.02181 0.02217 1.12168 D63 3.10918 -0.00004 0.00000 0.02187 0.02213 3.13131 D64 0.40665 0.00001 0.00000 -0.00161 -0.00132 0.40533 D65 2.55966 0.00000 0.00000 -0.00136 -0.00123 2.55842 D66 -1.71386 0.00001 0.00000 -0.00130 -0.00128 -1.71514 D67 -2.77137 0.00001 0.00000 -0.00025 -0.00006 -2.77143 D68 -0.61837 0.00000 0.00000 0.00000 0.00003 -0.61834 D69 1.39130 0.00001 0.00000 0.00006 -0.00001 1.39129 D70 -0.56925 -0.00003 0.00000 0.00392 0.00383 -0.56541 D71 1.54272 -0.00004 0.00000 0.00453 0.00461 1.54733 D72 -2.72440 -0.00004 0.00000 0.00410 0.00395 -2.72045 D73 -2.73080 0.00001 0.00000 0.00417 0.00461 -2.72619 D74 -0.61884 0.00000 0.00000 0.00478 0.00539 -0.61345 D75 1.39723 -0.00001 0.00000 0.00434 0.00473 1.40196 D76 1.53495 0.00002 0.00000 0.00418 0.00425 1.53920 D77 -2.63627 0.00001 0.00000 0.00479 0.00502 -2.63125 D78 -0.62020 0.00001 0.00000 0.00435 0.00436 -0.61584 D79 -0.69769 0.00004 0.00000 -0.03143 -0.03153 -0.72922 D80 1.49459 0.00002 0.00000 -0.03162 -0.03189 1.46270 D81 -2.73001 -0.00001 0.00000 -0.03189 -0.03179 -2.76180 D82 1.44538 -0.00002 0.00000 0.01213 0.01195 1.45732 D83 1.58094 -0.00004 0.00000 -0.00184 -0.00272 1.57822 D84 0.40993 0.00001 0.00000 -0.00431 -0.00426 0.40567 D85 -2.75900 0.00000 0.00000 -0.00471 -0.00519 -2.76419 D86 -0.67983 -0.00003 0.00000 0.00985 0.01014 -0.66969 D87 -0.54427 -0.00006 0.00000 -0.00411 -0.00452 -0.54879 D88 -1.71527 -0.00001 0.00000 -0.00659 -0.00607 -1.72134 D89 1.39898 -0.00002 0.00000 -0.00698 -0.00700 1.39198 D90 -2.69065 -0.00003 0.00000 0.01136 0.01156 -2.67909 D91 -2.55509 -0.00005 0.00000 -0.00260 -0.00311 -2.55820 D92 2.55709 0.00000 0.00000 -0.00508 -0.00465 2.55244 D93 -0.61184 -0.00001 0.00000 -0.00547 -0.00558 -0.61742 D94 -1.74558 -0.00002 0.00000 -0.01154 -0.01078 -1.75637 D95 0.41882 0.00006 0.00000 -0.00918 -0.00858 0.41024 D96 2.48080 0.00004 0.00000 -0.01046 -0.00984 2.47096 Item Value Threshold Converged? Maximum Force 0.000914 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.273114 0.001800 NO RMS Displacement 0.045950 0.001200 NO Predicted change in Energy=-4.833914D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.937068 -0.117243 -0.405349 2 6 0 1.835439 0.667211 0.063581 3 6 0 1.686957 -0.509748 -0.572430 4 1 0 4.528200 -0.615605 0.373347 5 1 0 1.186576 1.408961 0.482279 6 1 0 0.870212 -1.126678 -0.883501 7 1 0 4.494390 0.278453 -1.263889 8 8 0 2.938220 -1.057728 -0.897791 9 8 0 3.197197 0.979181 0.207381 10 6 0 -1.381947 0.690719 1.359993 11 6 0 -1.250269 -0.757681 1.187374 12 6 0 -1.991284 -1.407687 0.276052 13 6 0 -3.002444 -0.699046 -0.576756 14 6 0 -2.724845 0.807615 -0.731470 15 6 0 -2.080930 1.422650 0.478236 16 1 0 -0.902024 1.129020 2.232063 17 1 0 -0.535096 -1.268188 1.828758 18 1 0 -1.923427 -2.483170 0.131365 19 1 0 -3.060286 -1.169731 -1.576933 20 1 0 -2.056850 0.977291 -1.604663 21 1 0 -2.196007 2.499436 0.575217 22 1 0 -3.670415 1.332822 -0.970968 23 1 0 -4.003416 -0.846824 -0.114206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291748 0.000000 3 C 2.290191 1.346027 0.000000 4 H 1.097346 2.998756 2.996392 0.000000 5 H 3.268393 1.070759 2.245938 3.908604 0.000000 6 H 3.263923 2.246478 1.069785 3.901505 2.897397 7 H 1.097395 2.997221 2.996842 1.865750 3.907530 8 O 1.457638 2.261809 1.404209 2.083099 3.325269 9 O 1.457735 1.404418 2.259610 2.083856 2.074338 10 C 5.662257 3.468834 3.820151 6.132683 2.807768 11 C 5.464009 3.579779 3.433027 5.837254 3.336121 12 C 6.105318 4.358228 3.880164 6.568146 4.251450 13 C 6.965968 5.067721 4.693222 7.590802 4.807612 14 C 6.733706 4.631199 4.607031 7.473476 4.139325 15 C 6.274415 4.010058 4.362915 6.917086 3.267536 16 H 5.650303 3.522681 4.153741 5.998823 2.739043 17 H 5.129928 3.532854 3.358341 5.308584 3.456051 18 H 6.342797 4.904953 4.174277 6.720852 4.994391 19 H 7.172399 5.480307 4.897032 7.854666 5.378275 20 H 6.209945 4.246069 4.158471 7.057813 3.880912 21 H 6.739668 4.457732 5.044769 7.413447 3.555227 22 H 7.765076 5.641609 5.679377 8.533512 5.070313 23 H 7.979244 6.034578 5.718736 8.548664 5.690376 6 7 8 9 10 6 H 0.000000 7 H 3.905606 0.000000 8 O 2.069207 2.083524 0.000000 9 O 3.322578 2.082875 2.331839 0.000000 10 C 3.661751 6.448726 5.178659 4.730781 0.000000 11 C 2.986824 6.331143 4.688431 4.874118 1.464582 12 C 3.100272 6.875933 5.079409 5.711584 2.439165 13 C 3.908251 7.591455 5.960135 6.470461 2.882439 14 C 4.085222 7.258157 5.964686 5.998454 2.488224 15 C 4.130694 6.897755 5.765205 5.303645 1.342310 16 H 4.235060 6.485865 5.415287 4.574429 1.087630 17 H 3.057984 6.103466 4.420667 4.648607 2.184998 18 H 3.267176 7.124723 5.169783 6.181783 3.446201 19 H 3.991431 7.698596 6.037869 6.852568 3.860522 20 H 3.676201 6.597216 5.439825 5.557743 3.053981 21 H 4.967722 7.285362 6.417435 5.615437 2.133079 22 H 5.164695 8.237811 7.028096 6.976937 3.329078 23 H 4.941901 8.648742 6.988906 7.435492 3.377781 11 12 13 14 15 11 C 0.000000 12 C 1.342430 0.000000 13 C 2.487109 1.500633 0.000000 14 C 2.882098 2.541805 1.539813 0.000000 15 C 2.438589 2.838964 2.542398 1.502093 0.000000 16 H 2.184557 3.383393 3.955130 3.494067 2.133529 17 H 1.087871 2.133269 3.492596 3.957111 3.384394 18 H 2.132044 1.087292 2.202003 3.495143 3.924354 19 H 3.329766 2.152427 1.106908 2.176517 3.450115 20 H 3.384696 3.038010 2.181936 1.112417 2.130115 21 H 3.446443 3.923904 3.493948 2.202126 1.087252 22 H 3.858205 3.447452 2.174873 1.107837 2.152841 23 H 3.046617 2.124981 1.112536 2.180121 3.032730 16 17 18 19 20 16 H 0.000000 17 H 2.458434 0.000000 18 H 4.301641 2.506948 0.000000 19 H 4.944775 4.240874 2.436361 0.000000 20 H 4.009627 4.375647 3.873808 2.370097 0.000000 21 H 2.509496 4.304066 5.009758 4.340682 2.662361 22 H 4.238505 4.943070 4.339228 2.646171 1.769622 23 H 4.362060 3.997737 2.657874 1.770122 3.055810 21 22 23 21 H 0.000000 22 H 2.434246 0.000000 23 H 3.865164 2.365541 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.811092 -0.124609 -0.105821 2 6 0 1.674015 0.702514 -0.076233 3 6 0 1.582166 -0.627783 -0.259700 4 1 0 4.351864 -0.294186 0.833848 5 1 0 0.990050 1.521767 0.010617 6 1 0 0.795378 -1.342531 -0.380288 7 1 0 4.422544 -0.039869 -1.013136 8 8 0 2.858572 -1.212225 -0.291579 9 8 0 3.019223 1.091709 0.030219 10 6 0 -1.625653 1.073410 0.927479 11 6 0 -1.467394 -0.336776 1.289873 12 6 0 -2.136641 -1.292489 0.625916 13 6 0 -3.093429 -0.967067 -0.483388 14 6 0 -2.821304 0.395637 -1.146721 15 6 0 -2.269264 1.421049 -0.198002 16 1 0 -1.211949 1.808421 1.614172 17 1 0 -0.793233 -0.562095 2.113403 18 1 0 -2.047827 -2.346473 0.877776 19 1 0 -3.076868 -1.763249 -1.252195 20 1 0 -2.096106 0.267765 -1.980512 21 1 0 -2.401885 2.457730 -0.497705 22 1 0 -3.753335 0.769168 -1.614797 23 1 0 -4.122512 -0.975632 -0.060716 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2486318 0.4719100 0.4407552 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 341.6239829217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.011756 0.001773 0.002670 Ang= 1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590144982482E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9984 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 -0.000087190 0.000050612 -0.000070697 2 6 -0.000086839 -0.001367443 -0.000509432 3 6 -0.000145642 0.000719890 0.000545119 4 1 0.000013435 0.000065942 0.000057703 5 1 0.000688756 -0.000611667 -0.000348459 6 1 -0.000064546 0.000448068 0.000171373 7 1 0.000034325 -0.000037593 -0.000031901 8 8 -0.000323323 -0.000066181 -0.000023041 9 8 -0.000423891 0.000761403 0.000281272 10 6 -0.000077830 0.000074975 0.000021430 11 6 0.000095397 -0.000154531 -0.000018996 12 6 0.000615595 -0.000228338 0.000443996 13 6 -0.000267725 -0.000074077 0.000018026 14 6 0.000251537 0.000471283 -0.000157638 15 6 0.000020474 -0.000013025 -0.000438953 16 1 -0.000030775 -0.000013791 -0.000013456 17 1 0.000010991 0.000014819 -0.000000335 18 1 -0.000037734 -0.000053149 -0.000004423 19 1 -0.000057327 0.000029163 -0.000339062 20 1 -0.000028323 0.000008034 0.000291917 21 1 -0.000006137 -0.000000495 0.000092423 22 1 -0.000010555 0.000014605 0.000029330 23 1 -0.000082674 -0.000038503 0.000003804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001367443 RMS 0.000310127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001169455 RMS 0.000163650 Search for a saddle point. Step number 132 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 117 118 119 120 121 122 123 124 125 126 127 128 131 132 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00054 -0.00003 0.00013 0.00083 0.00132 Eigenvalues --- 0.00513 0.00595 0.00736 0.00889 0.01039 Eigenvalues --- 0.01341 0.01489 0.01580 0.01627 0.01877 Eigenvalues --- 0.02137 0.02271 0.02447 0.02635 0.02891 Eigenvalues --- 0.03065 0.03426 0.03842 0.03953 0.04538 Eigenvalues --- 0.04930 0.05562 0.05650 0.05674 0.05799 Eigenvalues --- 0.06411 0.07261 0.08491 0.08672 0.08891 Eigenvalues --- 0.09959 0.10197 0.11310 0.13284 0.18677 Eigenvalues --- 0.20434 0.21589 0.22420 0.22929 0.23596 Eigenvalues --- 0.23926 0.25081 0.25328 0.26220 0.26483 Eigenvalues --- 0.26599 0.27596 0.28434 0.29194 0.30245 Eigenvalues --- 0.31698 0.32273 0.32739 0.39283 0.42128 Eigenvalues --- 0.57857 0.59074 0.67679 Eigenvectors required to have negative eigenvalues: R14 D37 D36 R13 D26 1 -0.59283 0.25037 0.24049 -0.21452 -0.20295 D35 D24 A18 D23 D55 1 0.20112 -0.19302 0.17316 0.15530 -0.15050 RFO step: Lambda0=2.133707997D-05 Lambda=-1.86649136D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.03438916 RMS(Int)= 0.00125236 Iteration 2 RMS(Cart)= 0.00140258 RMS(Int)= 0.00025827 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00025826 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07368 0.00002 0.00000 -0.00003 -0.00003 2.07365 R2 2.07378 0.00003 0.00000 -0.00003 -0.00003 2.07375 R3 2.75454 0.00015 0.00000 0.00018 0.00022 2.75475 R4 2.75472 0.00000 0.00000 0.00028 0.00037 2.75509 R5 2.54362 -0.00117 0.00000 -0.00108 -0.00110 2.54252 R6 2.02344 -0.00077 0.00000 -0.00114 -0.00095 2.02249 R7 2.65396 -0.00036 0.00000 -0.00019 -0.00018 2.65379 R8 7.57791 -0.00025 0.00000 -0.08512 -0.08506 7.49286 R9 2.02160 -0.00028 0.00000 -0.00116 -0.00136 2.02024 R10 2.65357 -0.00023 0.00000 -0.00025 -0.00032 2.65325 R11 6.17475 0.00018 0.00000 -0.11412 -0.11353 6.06122 R12 7.33386 -0.00015 0.00000 -0.21508 -0.21523 7.11863 R13 5.85867 -0.00028 0.00000 -0.05890 -0.05940 5.79927 R14 7.54271 0.00010 0.00000 -0.11050 -0.11057 7.43214 R15 2.76766 0.00004 0.00000 0.00054 0.00036 2.76802 R16 2.53660 0.00006 0.00000 0.00005 -0.00011 2.53649 R17 2.05532 -0.00003 0.00000 0.00002 0.00002 2.05535 R18 2.53682 -0.00013 0.00000 0.00021 0.00024 2.53707 R19 2.05578 0.00000 0.00000 -0.00008 -0.00008 2.05570 R20 2.83579 0.00048 0.00000 0.00056 0.00079 2.83658 R21 2.05468 0.00005 0.00000 -0.00003 -0.00003 2.05466 R22 2.90983 0.00029 0.00000 0.00070 0.00080 2.91063 R23 2.09175 0.00022 0.00000 -0.00010 0.00026 2.09202 R24 2.10239 0.00008 0.00000 0.00014 0.00014 2.10252 R25 2.83854 -0.00024 0.00000 0.00037 0.00039 2.83893 R26 2.10216 -0.00025 0.00000 0.00120 0.00089 2.10305 R27 2.09351 0.00001 0.00000 0.00001 0.00001 2.09352 R28 2.05461 0.00001 0.00000 0.00004 0.00004 2.05465 A1 2.03235 -0.00001 0.00000 0.00004 0.00004 2.03239 A2 1.89215 0.00007 0.00000 0.00022 0.00024 1.89239 A3 1.89307 -0.00008 0.00000 -0.00036 -0.00040 1.89267 A4 1.89268 -0.00001 0.00000 -0.00032 -0.00036 1.89232 A5 1.89168 0.00007 0.00000 0.00030 0.00032 1.89199 A6 1.85406 -0.00003 0.00000 0.00013 0.00018 1.85425 A7 2.37986 -0.00006 0.00000 -0.00075 -0.00103 2.37883 A8 1.92791 0.00064 0.00000 0.00014 -0.00002 1.92789 A9 1.67684 -0.00003 0.00000 0.01946 0.01927 1.69611 A10 1.97540 -0.00058 0.00000 0.00060 0.00104 1.97645 A11 2.67819 -0.00061 0.00000 -0.02028 -0.02043 2.65776 A12 2.38309 0.00014 0.00000 -0.00275 -0.00360 2.37949 A13 1.93094 -0.00006 0.00000 0.00059 0.00085 1.93179 A14 1.96914 -0.00009 0.00000 0.00217 0.00275 1.97189 A15 1.79171 0.00013 0.00000 0.00173 0.00097 1.79268 A16 0.58097 -0.00004 0.00000 0.01919 0.01942 0.60039 A17 2.27599 0.00004 0.00000 0.00278 0.00327 2.27926 A18 2.51248 0.00006 0.00000 -0.02636 -0.02699 2.48548 A19 0.56443 0.00010 0.00000 0.01113 0.01137 0.57581 A20 1.85516 -0.00012 0.00000 -0.00054 -0.00070 1.85446 A21 1.85669 -0.00043 0.00000 -0.00033 -0.00030 1.85639 A22 2.10441 0.00015 0.00000 0.00031 0.00011 2.10452 A23 2.04133 -0.00007 0.00000 -0.00012 -0.00002 2.04131 A24 2.13736 -0.00007 0.00000 -0.00017 -0.00007 2.13729 A25 2.10509 -0.00010 0.00000 0.00016 0.00020 2.10529 A26 2.04171 0.00003 0.00000 -0.00023 -0.00024 2.04147 A27 2.13637 0.00007 0.00000 0.00006 0.00004 2.13642 A28 1.26666 -0.00008 0.00000 0.02456 0.02433 1.29100 A29 1.94612 -0.00008 0.00000 -0.01341 -0.01358 1.93253 A30 1.55308 0.00013 0.00000 -0.01250 -0.01229 1.54078 A31 2.12832 0.00001 0.00000 -0.00073 -0.00055 2.12777 A32 2.13510 0.00004 0.00000 -0.00006 -0.00011 2.13499 A33 2.01920 -0.00005 0.00000 0.00079 0.00067 2.01988 A34 1.97979 -0.00006 0.00000 -0.00025 -0.00047 1.97932 A35 1.92614 0.00006 0.00000 0.00095 0.00128 1.92741 A36 1.88310 -0.00002 0.00000 -0.00008 -0.00013 1.88297 A37 1.91209 -0.00007 0.00000 0.00011 -0.00012 1.91197 A38 1.91128 0.00008 0.00000 -0.00011 0.00005 1.91134 A39 1.84645 0.00001 0.00000 -0.00067 -0.00063 1.84582 A40 1.97904 -0.00005 0.00000 0.00005 0.00001 1.97905 A41 1.91386 -0.00003 0.00000 0.00044 0.00047 1.91433 A42 1.90892 0.00006 0.00000 -0.00055 -0.00053 1.90840 A43 1.88840 0.00003 0.00000 -0.00004 -0.00012 1.88828 A44 1.92397 -0.00001 0.00000 -0.00010 0.00002 1.92399 A45 1.84474 0.00000 0.00000 0.00023 0.00017 1.84491 A46 0.99636 -0.00001 0.00000 0.03108 0.03141 1.02777 A47 1.83201 0.00002 0.00000 -0.03102 -0.03130 1.80071 A48 1.87461 -0.00001 0.00000 0.00352 0.00344 1.87806 A49 1.01946 -0.00005 0.00000 0.02774 0.02800 1.04746 A50 2.01303 -0.00006 0.00000 -0.03241 -0.03260 1.98043 A51 1.68090 0.00008 0.00000 0.00543 0.00542 1.68632 A52 2.12821 0.00005 0.00000 -0.00067 -0.00034 2.12786 A53 2.13714 -0.00006 0.00000 0.00107 0.00078 2.13792 A54 2.01748 0.00000 0.00000 -0.00035 -0.00038 2.01710 A55 1.35613 -0.00011 0.00000 0.01125 0.01092 1.36704 A56 1.66766 0.00006 0.00000 0.01714 0.01715 1.68482 D1 2.03069 -0.00006 0.00000 0.00067 0.00072 2.03141 D2 -2.03094 -0.00003 0.00000 0.00065 0.00069 -2.03025 D3 -0.00081 0.00002 0.00000 0.00090 0.00098 0.00017 D4 -2.03176 -0.00003 0.00000 -0.00109 -0.00105 -2.03281 D5 2.02992 -0.00001 0.00000 -0.00110 -0.00104 2.02888 D6 -0.00088 -0.00001 0.00000 -0.00094 -0.00088 -0.00176 D7 -0.00540 0.00001 0.00000 0.00289 0.00253 -0.00287 D8 -3.13990 0.00001 0.00000 0.00218 0.00174 -3.13816 D9 3.13149 0.00002 0.00000 0.00065 0.00098 3.13247 D10 -0.00301 0.00002 0.00000 -0.00006 0.00018 -0.00282 D11 -0.02526 -0.00003 0.00000 -0.02124 -0.02162 -0.04688 D12 3.12343 -0.00003 0.00000 -0.02196 -0.02241 3.10102 D13 -0.46434 -0.00003 0.00000 -0.04909 -0.04962 -0.51396 D14 2.68204 -0.00004 0.00000 -0.04681 -0.04803 2.63401 D15 0.00237 0.00000 0.00000 0.00064 0.00045 0.00283 D16 3.14044 0.00000 0.00000 -0.00105 -0.00072 3.13972 D17 -3.10550 0.00006 0.00000 0.04793 0.04732 -3.05818 D18 1.50914 0.00003 0.00000 -0.01590 -0.01612 1.49302 D19 -0.56144 -0.00002 0.00000 -0.03193 -0.03182 -0.59326 D20 -2.71749 -0.00003 0.00000 -0.01622 -0.01622 -2.73372 D21 -1.66422 -0.00002 0.00000 -0.06052 -0.06044 -1.72466 D22 2.54839 -0.00008 0.00000 -0.07655 -0.07614 2.47224 D23 0.39233 -0.00008 0.00000 -0.06084 -0.06054 0.33179 D24 -0.47351 -0.00014 0.00000 0.05351 0.05403 -0.41948 D25 0.29929 0.00007 0.00000 0.08060 0.07990 0.37919 D26 2.66087 -0.00014 0.00000 0.05424 0.05483 2.71571 D27 -2.84951 0.00007 0.00000 0.08132 0.08070 -2.76881 D28 0.00233 -0.00003 0.00000 -0.00054 -0.00074 0.00159 D29 -3.13397 -0.00003 0.00000 -0.00106 -0.00131 -3.13527 D30 2.23967 0.00009 0.00000 0.01384 0.01358 2.25325 D31 0.26180 0.00001 0.00000 -0.00739 -0.00720 0.25460 D32 -1.87139 -0.00002 0.00000 0.00351 0.00354 -1.86786 D33 2.16536 0.00005 0.00000 0.01958 0.01995 2.18531 D34 -0.32293 -0.00003 0.00000 0.00368 0.00364 -0.31929 D35 -0.25001 0.00007 0.00000 -0.05746 -0.05778 -0.30779 D36 1.81276 0.00007 0.00000 -0.04946 -0.04985 1.76291 D37 -2.42270 0.00006 0.00000 -0.05649 -0.05663 -2.47932 D38 -2.51595 0.00003 0.00000 -0.00181 -0.00171 -2.51767 D39 -0.45319 0.00003 0.00000 0.00618 0.00622 -0.44697 D40 1.59454 0.00002 0.00000 -0.00084 -0.00056 1.59399 D41 -0.85881 -0.00011 0.00000 -0.07665 -0.07596 -0.93478 D42 0.60070 0.00004 0.00000 -0.00659 -0.00666 0.59404 D43 -0.18469 -0.00002 0.00000 -0.00221 -0.00218 -0.18686 D44 2.96062 -0.00008 0.00000 -0.00220 -0.00227 2.95835 D45 2.94380 0.00003 0.00000 -0.00074 -0.00073 2.94307 D46 -0.19407 -0.00002 0.00000 -0.00073 -0.00083 -0.19490 D47 -1.55707 0.00005 0.00000 0.02349 0.02349 -1.53358 D48 -1.80828 0.00016 0.00000 0.02912 0.02898 -1.77930 D49 -0.02725 0.00003 0.00000 0.00205 0.00209 -0.02516 D50 -3.13863 0.00004 0.00000 -0.00011 -0.00017 -3.13880 D51 1.59836 -0.00001 0.00000 0.02194 0.02197 1.62033 D52 1.34716 0.00010 0.00000 0.02757 0.02745 1.37461 D53 3.12819 -0.00003 0.00000 0.00050 0.00056 3.12875 D54 0.01680 -0.00002 0.00000 -0.00166 -0.00170 0.01510 D55 1.80421 -0.00017 0.00000 -0.00198 -0.00226 1.80195 D56 -0.02657 -0.00002 0.00000 0.00006 0.00004 -0.02653 D57 -3.13066 -0.00007 0.00000 -0.00016 -0.00034 -3.13100 D58 -1.34131 -0.00011 0.00000 -0.00198 -0.00216 -1.34346 D59 3.11110 0.00004 0.00000 0.00005 0.00014 3.11124 D60 0.00701 -0.00001 0.00000 -0.00017 -0.00024 0.00677 D61 -1.03141 0.00013 0.00000 -0.02012 -0.01982 -1.05123 D62 1.12168 0.00005 0.00000 -0.01943 -0.01934 1.10233 D63 3.13131 0.00008 0.00000 -0.01976 -0.01949 3.11181 D64 0.40533 -0.00001 0.00000 0.00188 0.00178 0.40712 D65 2.55842 -0.00009 0.00000 0.00257 0.00226 2.56068 D66 -1.71514 -0.00006 0.00000 0.00223 0.00211 -1.71302 D67 -2.77143 0.00004 0.00000 0.00207 0.00213 -2.76930 D68 -0.61834 -0.00004 0.00000 0.00276 0.00261 -0.61573 D69 1.39129 -0.00001 0.00000 0.00243 0.00246 1.39375 D70 -0.56541 0.00003 0.00000 -0.00212 -0.00188 -0.56729 D71 1.54733 0.00001 0.00000 -0.00181 -0.00169 1.54564 D72 -2.72045 0.00003 0.00000 -0.00161 -0.00152 -2.72197 D73 -2.72619 0.00005 0.00000 -0.00327 -0.00312 -2.72931 D74 -0.61345 0.00003 0.00000 -0.00296 -0.00293 -0.61637 D75 1.40196 0.00004 0.00000 -0.00276 -0.00276 1.39920 D76 1.53920 0.00003 0.00000 -0.00246 -0.00232 1.53687 D77 -2.63125 0.00001 0.00000 -0.00216 -0.00213 -2.63338 D78 -0.61584 0.00003 0.00000 -0.00196 -0.00196 -0.61780 D79 -0.72922 -0.00002 0.00000 0.00173 0.00183 -0.72740 D80 1.46270 -0.00010 0.00000 0.00216 0.00204 1.46474 D81 -2.76180 -0.00003 0.00000 0.00172 0.00169 -2.76011 D82 1.45732 -0.00003 0.00000 0.01921 0.01908 1.47641 D83 1.57822 -0.00009 0.00000 0.01784 0.01763 1.59585 D84 0.40567 -0.00002 0.00000 0.00005 -0.00004 0.40563 D85 -2.76419 -0.00003 0.00000 0.00210 0.00209 -2.76210 D86 -0.66969 0.00003 0.00000 0.01864 0.01856 -0.65112 D87 -0.54879 -0.00004 0.00000 0.01728 0.01711 -0.53168 D88 -1.72134 0.00004 0.00000 -0.00051 -0.00056 -1.72190 D89 1.39198 0.00003 0.00000 0.00154 0.00157 1.39356 D90 -2.67909 0.00002 0.00000 0.01844 0.01842 -2.66067 D91 -2.55820 -0.00005 0.00000 0.01708 0.01697 -2.54123 D92 2.55244 0.00002 0.00000 -0.00071 -0.00070 2.55173 D93 -0.61742 0.00001 0.00000 0.00134 0.00143 -0.61599 D94 -1.75637 0.00013 0.00000 -0.00049 -0.00054 -1.75691 D95 0.41024 0.00006 0.00000 -0.00017 -0.00031 0.40993 D96 2.47096 0.00007 0.00000 -0.00019 -0.00025 2.47071 Item Value Threshold Converged? Maximum Force 0.001169 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.152232 0.001800 NO RMS Displacement 0.035478 0.001200 NO Predicted change in Energy=-6.420718D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.911197 -0.094863 -0.440659 2 6 0 1.802464 0.649798 0.059359 3 6 0 1.668206 -0.539905 -0.554481 4 1 0 4.529783 -0.566532 0.333301 5 1 0 1.144876 1.382005 0.479956 6 1 0 0.857677 -1.176757 -0.837962 7 1 0 4.441154 0.298881 -1.317216 8 8 0 2.924201 -1.065842 -0.896819 9 8 0 3.159277 0.994570 0.170331 10 6 0 -1.397691 0.684632 1.393848 11 6 0 -1.270674 -0.764507 1.222323 12 6 0 -1.987953 -1.408014 0.287513 13 6 0 -2.967930 -0.690200 -0.594270 14 6 0 -2.672974 0.814623 -0.738637 15 6 0 -2.062293 1.423408 0.491547 16 1 0 -0.942174 1.117900 2.281400 17 1 0 -0.578765 -1.280840 1.884167 18 1 0 -1.922592 -2.483633 0.142793 19 1 0 -3.001331 -1.158942 -1.596627 20 1 0 -1.976292 0.979995 -1.590580 21 1 0 -2.173374 2.500807 0.586623 22 1 0 -3.606497 1.347448 -1.006870 23 1 0 -3.983278 -0.830005 -0.161351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291570 0.000000 3 C 2.289547 1.345444 0.000000 4 H 1.097330 2.998795 2.996246 0.000000 5 H 3.268211 1.070258 2.244476 3.908440 0.000000 6 H 3.263790 2.243682 1.069064 3.902383 2.892517 7 H 1.097379 2.996796 2.995758 1.865744 3.907484 8 O 1.457753 2.261855 1.404039 2.083363 3.324674 9 O 1.457929 1.404323 2.259040 2.083719 2.074557 10 C 5.670743 3.467430 3.833433 6.150213 2.790372 11 C 5.483222 3.577279 3.441583 5.871529 3.315646 12 C 6.087247 4.319018 3.850983 6.571992 4.199508 13 C 6.906549 4.997948 4.638742 7.555884 4.728971 14 C 6.653365 4.549012 4.551319 7.411906 4.047576 15 C 6.233518 3.965049 4.343432 6.887698 3.207458 16 H 5.695227 3.562250 4.195787 6.047703 2.769608 17 H 5.193372 3.567568 3.397774 5.386342 3.468932 18 H 6.330855 4.868407 4.142233 6.733848 4.946331 19 H 7.088835 5.393541 4.824299 7.797003 5.287688 20 H 6.094274 4.136463 4.082397 6.958598 3.767018 21 H 6.694388 4.417186 5.030486 7.375978 3.503410 22 H 7.675714 5.557016 5.620432 8.465131 4.978694 23 H 7.933548 5.976064 5.672564 8.531489 5.621586 6 7 8 9 10 6 H 0.000000 7 H 3.904932 0.000000 8 O 2.070334 2.083351 0.000000 9 O 3.320945 2.083264 2.332245 0.000000 10 C 3.678645 6.449092 5.195196 4.728532 0.000000 11 C 2.990753 6.340744 4.709409 4.881138 1.464773 12 C 3.068842 6.842666 5.064482 5.681560 2.439581 13 C 3.864116 7.509691 5.911839 6.400448 2.882434 14 C 4.054745 7.156225 5.906736 5.905401 2.488120 15 C 4.129732 6.843319 5.743609 5.248989 1.342250 16 H 4.270285 6.526948 5.460646 4.614512 1.087642 17 H 3.079641 6.159867 4.477820 4.699753 2.184978 18 H 3.224856 7.097272 5.155804 6.158250 3.446529 19 H 3.932917 7.589065 5.967439 6.761128 3.861783 20 H 3.639972 6.459277 5.355519 5.429097 3.054314 21 H 4.974052 7.226691 6.395847 5.556907 2.133492 22 H 5.131179 8.121607 6.963196 6.876484 3.328904 23 H 4.900295 8.577964 6.950525 7.379375 3.376097 11 12 13 14 15 11 C 0.000000 12 C 1.342557 0.000000 13 C 2.487209 1.501051 0.000000 14 C 2.881920 2.542117 1.540238 0.000000 15 C 2.438785 2.839738 2.542934 1.502299 0.000000 16 H 2.184723 3.383709 3.955047 3.494034 2.133443 17 H 1.087830 2.133375 3.492795 3.956739 3.384259 18 H 2.132082 1.087277 2.202815 3.495495 3.925063 19 H 3.331251 2.153824 1.107048 2.176907 3.451202 20 H 3.384318 3.038085 2.183009 1.112888 2.130555 21 H 3.446920 3.924631 3.494045 2.202074 1.087274 22 H 3.858203 3.447852 2.174860 1.107843 2.153041 23 H 3.045827 2.125299 1.112608 2.180586 3.032215 16 17 18 19 20 16 H 0.000000 17 H 2.458417 0.000000 18 H 4.301849 2.506984 0.000000 19 H 4.946032 4.242596 2.438045 0.000000 20 H 4.010069 4.374737 3.873523 2.371876 0.000000 21 H 2.510091 4.304329 5.010441 4.341182 2.663067 22 H 4.238400 4.942991 4.339867 2.645001 1.770115 23 H 4.360009 3.997262 2.659590 1.769869 3.057251 21 22 23 21 H 0.000000 22 H 2.433782 0.000000 23 H 3.863874 2.366045 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.793494 -0.106544 -0.120533 2 6 0 1.645108 0.688711 -0.063062 3 6 0 1.570541 -0.645183 -0.222389 4 1 0 4.355292 -0.251456 0.810873 5 1 0 0.949723 1.497585 0.024196 6 1 0 0.790723 -1.370426 -0.316223 7 1 0 4.385455 -0.028517 -1.041258 8 8 0 2.854414 -1.211607 -0.268884 9 8 0 2.985793 1.100052 0.011008 10 6 0 -1.648582 1.074960 0.949602 11 6 0 -1.494150 -0.335679 1.312658 12 6 0 -2.130727 -1.293719 0.620279 13 6 0 -3.046987 -0.970047 -0.523775 14 6 0 -2.756932 0.396599 -1.172220 15 6 0 -2.249051 1.422568 -0.199415 16 1 0 -1.267218 1.810153 1.654596 17 1 0 -0.850159 -0.559242 2.160402 18 1 0 -2.043588 -2.347969 0.871545 19 1 0 -2.998306 -1.763438 -1.294304 20 1 0 -1.998350 0.275947 -1.977525 21 1 0 -2.377962 2.459272 -0.500734 22 1 0 -3.672313 0.765700 -1.675368 23 1 0 -4.091227 -0.985168 -0.140070 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2190110 0.4779590 0.4468434 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.0734860376 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000463 0.002532 -0.000882 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590750889763E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9984 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 -0.000066928 0.000074326 -0.000028710 2 6 0.000217685 -0.000914518 -0.000201210 3 6 -0.000365828 0.000331898 0.000318572 4 1 0.000005691 0.000042388 0.000043154 5 1 0.000533060 -0.000299536 -0.000222708 6 1 -0.000205314 0.000030797 -0.000032976 7 1 0.000034831 -0.000003575 -0.000012597 8 8 -0.000286262 -0.000034796 -0.000011703 9 8 -0.000279485 0.000742416 0.000220430 10 6 0.000049017 -0.000009686 -0.000024511 11 6 -0.000042417 -0.000114348 -0.000093215 12 6 0.000550649 0.000027388 0.000338484 13 6 -0.000085037 0.000026787 0.000094529 14 6 0.000371464 0.000316539 -0.000206493 15 6 -0.000231967 -0.000136272 -0.000560293 16 1 -0.000026653 -0.000025733 -0.000005176 17 1 0.000006382 0.000004705 0.000002438 18 1 -0.000091751 -0.000017686 -0.000026474 19 1 0.000053037 0.000041989 -0.000205064 20 1 -0.000205891 -0.000081111 0.000476255 21 1 0.000065327 -0.000021640 0.000110472 22 1 0.000026512 0.000025192 0.000022742 23 1 -0.000026122 -0.000005524 0.000004056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914518 RMS 0.000240666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000596260 RMS 0.000121985 Search for a saddle point. Step number 133 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 115 116 117 118 119 122 124 125 126 127 128 131 132 133 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00024 -0.00002 0.00011 0.00076 0.00096 Eigenvalues --- 0.00519 0.00592 0.00736 0.00889 0.01029 Eigenvalues --- 0.01338 0.01500 0.01581 0.01623 0.01878 Eigenvalues --- 0.02137 0.02272 0.02440 0.02633 0.02886 Eigenvalues --- 0.03064 0.03422 0.03857 0.03965 0.04569 Eigenvalues --- 0.04885 0.05558 0.05655 0.05675 0.05810 Eigenvalues --- 0.06478 0.07262 0.08493 0.08701 0.08889 Eigenvalues --- 0.09970 0.10199 0.11307 0.13062 0.18560 Eigenvalues --- 0.20470 0.21588 0.22378 0.22949 0.23630 Eigenvalues --- 0.23923 0.25078 0.25314 0.26226 0.26486 Eigenvalues --- 0.26604 0.27603 0.28417 0.29226 0.30271 Eigenvalues --- 0.31776 0.32268 0.32719 0.39288 0.42128 Eigenvalues --- 0.57947 0.59083 0.67754 Eigenvectors required to have negative eigenvalues: R14 R13 D37 D36 D35 1 0.62591 0.25476 -0.22796 -0.21892 -0.18133 D26 D24 A18 A29 D55 1 0.17065 0.17057 -0.16739 0.16060 0.16045 RFO step: Lambda0=6.248083323D-05 Lambda=-1.57484966D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.469 Iteration 1 RMS(Cart)= 0.04024309 RMS(Int)= 0.00285142 Iteration 2 RMS(Cart)= 0.00348327 RMS(Int)= 0.00077971 Iteration 3 RMS(Cart)= 0.00001532 RMS(Int)= 0.00077964 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00077964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07365 0.00002 0.00000 -0.00003 -0.00003 2.07363 R2 2.07375 0.00003 0.00000 -0.00004 -0.00004 2.07371 R3 2.75475 0.00024 0.00000 -0.00011 0.00001 2.75477 R4 2.75509 0.00000 0.00000 0.00001 0.00026 2.75535 R5 2.54252 -0.00051 0.00000 0.00044 0.00068 2.54320 R6 2.02249 -0.00050 0.00000 0.00087 0.00209 2.02459 R7 2.65379 -0.00025 0.00000 -0.00014 -0.00011 2.65368 R8 7.49286 -0.00019 0.00000 -0.06259 -0.06311 7.42975 R9 2.02024 -0.00006 0.00000 -0.00098 -0.00121 2.01903 R10 2.65325 -0.00020 0.00000 -0.00019 -0.00038 2.65287 R11 6.06122 0.00014 0.00000 -0.13331 -0.13140 5.92982 R12 7.11863 -0.00008 0.00000 -0.22217 -0.22227 6.89636 R13 5.79927 -0.00025 0.00000 -0.01828 -0.01988 5.77939 R14 7.43214 -0.00007 0.00000 0.01442 0.01462 7.44676 R15 2.76802 -0.00004 0.00000 0.00057 0.00010 2.76811 R16 2.53649 0.00007 0.00000 -0.00021 -0.00055 2.53593 R17 2.05535 -0.00003 0.00000 0.00003 0.00003 2.05538 R18 2.53707 -0.00023 0.00000 0.00031 0.00031 2.53738 R19 2.05570 0.00000 0.00000 -0.00007 -0.00007 2.05563 R20 2.83658 0.00024 0.00000 -0.00007 0.00016 2.83673 R21 2.05466 0.00002 0.00000 -0.00004 -0.00004 2.05461 R22 2.91063 0.00003 0.00000 -0.00035 -0.00056 2.91007 R23 2.09202 0.00017 0.00000 0.00060 0.00154 2.09356 R24 2.10252 0.00003 0.00000 0.00014 0.00014 2.10267 R25 2.83893 -0.00040 0.00000 -0.00026 -0.00027 2.83866 R26 2.10305 -0.00048 0.00000 -0.00061 -0.00163 2.10142 R27 2.09352 -0.00002 0.00000 0.00008 0.00008 2.09360 R28 2.05465 -0.00002 0.00000 0.00009 0.00009 2.05474 A1 2.03239 -0.00001 0.00000 0.00006 0.00007 2.03245 A2 1.89239 0.00003 0.00000 0.00015 0.00012 1.89251 A3 1.89267 -0.00008 0.00000 -0.00018 -0.00030 1.89237 A4 1.89232 -0.00001 0.00000 -0.00021 -0.00025 1.89207 A5 1.89199 0.00001 0.00000 0.00015 0.00020 1.89219 A6 1.85425 0.00006 0.00000 0.00002 0.00019 1.85444 A7 2.37883 -0.00008 0.00000 -0.00139 -0.00182 2.37701 A8 1.92789 0.00060 0.00000 -0.00059 -0.00105 1.92684 A9 1.69611 -0.00009 0.00000 0.04559 0.04473 1.74084 A10 1.97645 -0.00052 0.00000 0.00199 0.00288 1.97933 A11 2.65776 -0.00051 0.00000 -0.04739 -0.04714 2.61061 A12 2.37949 0.00017 0.00000 -0.00209 -0.00420 2.37529 A13 1.93179 -0.00021 0.00000 0.00045 0.00107 1.93286 A14 1.97189 0.00003 0.00000 0.00164 0.00314 1.97503 A15 1.79268 0.00010 0.00000 0.03329 0.03118 1.82386 A16 0.60039 -0.00011 0.00000 0.02024 0.02043 0.62083 A17 2.27926 -0.00008 0.00000 -0.01048 -0.01045 2.26881 A18 2.48548 -0.00006 0.00000 -0.07509 -0.07541 2.41008 A19 0.57581 0.00008 0.00000 -0.00160 -0.00134 0.57447 A20 1.85446 -0.00004 0.00000 -0.00021 -0.00062 1.85384 A21 1.85639 -0.00041 0.00000 0.00033 0.00042 1.85681 A22 2.10452 0.00007 0.00000 -0.00018 -0.00042 2.10410 A23 2.04131 -0.00005 0.00000 0.00010 0.00022 2.04153 A24 2.13729 -0.00002 0.00000 0.00010 0.00021 2.13750 A25 2.10529 -0.00008 0.00000 0.00030 0.00068 2.10597 A26 2.04147 0.00004 0.00000 -0.00039 -0.00058 2.04089 A27 2.13642 0.00005 0.00000 0.00009 -0.00010 2.13632 A28 1.29100 -0.00002 0.00000 0.01309 0.01203 1.30302 A29 1.93253 -0.00006 0.00000 0.02343 0.02318 1.95571 A30 1.54078 0.00008 0.00000 -0.03566 -0.03486 1.50592 A31 2.12777 0.00000 0.00000 -0.00041 -0.00032 2.12745 A32 2.13499 0.00005 0.00000 0.00024 -0.00002 2.13497 A33 2.01988 -0.00005 0.00000 0.00018 0.00038 2.02025 A34 1.97932 -0.00001 0.00000 0.00034 -0.00015 1.97917 A35 1.92741 0.00006 0.00000 0.00105 0.00183 1.92924 A36 1.88297 -0.00001 0.00000 -0.00008 -0.00033 1.88264 A37 1.91197 -0.00007 0.00000 -0.00103 -0.00178 1.91018 A38 1.91134 0.00003 0.00000 0.00009 0.00059 1.91193 A39 1.84582 0.00001 0.00000 -0.00041 -0.00013 1.84569 A40 1.97905 -0.00004 0.00000 0.00088 0.00143 1.98049 A41 1.91433 -0.00001 0.00000 -0.00051 -0.00089 1.91344 A42 1.90840 0.00004 0.00000 -0.00037 -0.00038 1.90802 A43 1.88828 0.00002 0.00000 0.00013 -0.00020 1.88807 A44 1.92399 -0.00002 0.00000 -0.00059 -0.00055 1.92345 A45 1.84491 0.00000 0.00000 0.00043 0.00051 1.84542 A46 1.02777 -0.00002 0.00000 0.01977 0.02051 1.04828 A47 1.80071 0.00005 0.00000 -0.02671 -0.02740 1.77331 A48 1.87806 -0.00005 0.00000 0.00942 0.00944 1.88749 A49 1.04746 -0.00004 0.00000 0.01752 0.01798 1.06544 A50 1.98043 0.00001 0.00000 -0.03376 -0.03424 1.94619 A51 1.68632 0.00000 0.00000 0.01574 0.01592 1.70223 A52 2.12786 0.00005 0.00000 0.00010 0.00013 2.12800 A53 2.13792 -0.00007 0.00000 -0.00001 -0.00026 2.13766 A54 2.01710 0.00002 0.00000 -0.00005 0.00017 2.01726 A55 1.36704 -0.00007 0.00000 0.00882 0.00760 1.37464 A56 1.68482 0.00007 0.00000 0.00964 0.01009 1.69490 D1 2.03141 -0.00003 0.00000 0.00031 0.00042 2.03183 D2 -2.03025 -0.00003 0.00000 0.00035 0.00041 -2.02984 D3 0.00017 0.00001 0.00000 0.00043 0.00061 0.00079 D4 -2.03281 -0.00003 0.00000 -0.00058 -0.00056 -2.03337 D5 2.02888 0.00003 0.00000 -0.00064 -0.00058 2.02830 D6 -0.00176 0.00000 0.00000 -0.00048 -0.00048 -0.00224 D7 -0.00287 0.00002 0.00000 -0.00027 -0.00207 -0.00494 D8 -3.13816 0.00000 0.00000 0.00006 -0.00156 -3.13972 D9 3.13247 0.00004 0.00000 -0.00041 -0.00026 3.13220 D10 -0.00282 0.00002 0.00000 -0.00007 0.00025 -0.00258 D11 -0.04688 -0.00003 0.00000 -0.03391 -0.03563 -0.08251 D12 3.10102 -0.00004 0.00000 -0.03357 -0.03512 3.06590 D13 -0.51396 0.00002 0.00000 -0.07682 -0.07928 -0.59324 D14 2.63401 -0.00001 0.00000 -0.07668 -0.08112 2.55289 D15 0.00283 -0.00001 0.00000 0.00035 0.00015 0.00298 D16 3.13972 0.00000 0.00000 0.00024 0.00151 3.14122 D17 -3.05818 0.00005 0.00000 0.06422 0.06225 -2.99594 D18 1.49302 0.00002 0.00000 -0.03686 -0.03755 1.45547 D19 -0.59326 -0.00001 0.00000 -0.05052 -0.05112 -0.64439 D20 -2.73372 -0.00004 0.00000 -0.04093 -0.04142 -2.77514 D21 -1.72466 -0.00002 0.00000 -0.09761 -0.09710 -1.82176 D22 2.47224 -0.00006 0.00000 -0.11127 -0.11068 2.36157 D23 0.33179 -0.00008 0.00000 -0.10168 -0.10097 0.23082 D24 -0.41948 -0.00005 0.00000 0.11467 0.11583 -0.30365 D25 0.37919 0.00000 0.00000 0.10696 0.10439 0.48358 D26 2.71571 -0.00004 0.00000 0.11432 0.11530 2.83101 D27 -2.76881 0.00001 0.00000 0.10661 0.10387 -2.66494 D28 0.00159 -0.00002 0.00000 -0.00023 -0.00054 0.00105 D29 -3.13527 -0.00003 0.00000 0.00003 -0.00013 -3.13540 D30 2.25325 0.00004 0.00000 0.01873 0.01866 2.27192 D31 0.25460 -0.00001 0.00000 0.00013 0.00030 0.25490 D32 -1.86786 -0.00004 0.00000 0.00466 0.00484 -1.86302 D33 2.18531 0.00003 0.00000 0.01571 0.01686 2.20217 D34 -0.31929 -0.00001 0.00000 -0.00544 -0.00575 -0.32505 D35 -0.30779 0.00000 0.00000 -0.11765 -0.11849 -0.42628 D36 1.76291 0.00001 0.00000 -0.11732 -0.11777 1.64514 D37 -2.47932 -0.00003 0.00000 -0.12801 -0.12849 -2.60781 D38 -2.51767 0.00002 0.00000 0.00682 0.00673 -2.51094 D39 -0.44697 0.00002 0.00000 0.00714 0.00744 -0.43952 D40 1.59399 -0.00001 0.00000 -0.00354 -0.00327 1.59071 D41 -0.93478 -0.00002 0.00000 -0.11119 -0.10942 -1.04420 D42 0.59404 -0.00001 0.00000 -0.01749 -0.01787 0.57617 D43 -0.18686 -0.00002 0.00000 -0.00105 -0.00074 -0.18760 D44 2.95835 -0.00003 0.00000 -0.00124 -0.00148 2.95687 D45 2.94307 -0.00001 0.00000 0.00022 0.00063 2.94371 D46 -0.19490 -0.00002 0.00000 0.00004 -0.00011 -0.19501 D47 -1.53358 -0.00002 0.00000 0.02607 0.02642 -1.50716 D48 -1.77930 0.00004 0.00000 0.03690 0.03715 -1.74215 D49 -0.02516 0.00001 0.00000 0.00323 0.00333 -0.02183 D50 -3.13880 0.00002 0.00000 0.00142 0.00139 -3.13741 D51 1.62033 -0.00003 0.00000 0.02472 0.02497 1.64530 D52 1.37461 0.00003 0.00000 0.03556 0.03571 1.41031 D53 3.12875 0.00000 0.00000 0.00189 0.00188 3.13063 D54 0.01510 0.00001 0.00000 0.00008 -0.00005 0.01505 D55 1.80195 -0.00008 0.00000 0.03496 0.03381 1.83576 D56 -0.02653 0.00000 0.00000 -0.00030 -0.00049 -0.02702 D57 -3.13100 -0.00001 0.00000 -0.00079 -0.00158 -3.13258 D58 -1.34346 -0.00007 0.00000 0.03516 0.03459 -1.30887 D59 3.11124 0.00002 0.00000 -0.00011 0.00029 3.11153 D60 0.00677 0.00001 0.00000 -0.00059 -0.00079 0.00598 D61 -1.05123 0.00006 0.00000 -0.02996 -0.02908 -1.08031 D62 1.10233 0.00000 0.00000 -0.03026 -0.03014 1.07220 D63 3.11181 0.00003 0.00000 -0.03024 -0.02951 3.08231 D64 0.40712 0.00000 0.00000 -0.00046 -0.00086 0.40625 D65 2.56068 -0.00006 0.00000 -0.00076 -0.00192 2.55876 D66 -1.71302 -0.00002 0.00000 -0.00074 -0.00129 -1.71431 D67 -2.76930 0.00001 0.00000 0.00000 0.00014 -2.76915 D68 -0.61573 -0.00004 0.00000 -0.00030 -0.00091 -0.61664 D69 1.39375 -0.00001 0.00000 -0.00029 -0.00028 1.39347 D70 -0.56729 0.00000 0.00000 0.00209 0.00275 -0.56454 D71 1.54564 0.00000 0.00000 0.00248 0.00282 1.54846 D72 -2.72197 0.00002 0.00000 0.00251 0.00273 -2.71924 D73 -2.72931 -0.00001 0.00000 0.00126 0.00183 -2.72747 D74 -0.61637 -0.00002 0.00000 0.00165 0.00190 -0.61447 D75 1.39920 0.00001 0.00000 0.00168 0.00181 1.40101 D76 1.53687 0.00000 0.00000 0.00228 0.00266 1.53954 D77 -2.63338 0.00000 0.00000 0.00268 0.00273 -2.63065 D78 -0.61780 0.00002 0.00000 0.00270 0.00264 -0.61516 D79 -0.72740 0.00000 0.00000 0.02768 0.02757 -0.69983 D80 1.46474 -0.00002 0.00000 0.02812 0.02739 1.49213 D81 -2.76011 -0.00002 0.00000 0.02748 0.02711 -2.73300 D82 1.47641 0.00001 0.00000 0.00407 0.00392 1.48033 D83 1.59585 -0.00003 0.00000 0.00050 0.00005 1.59590 D84 0.40563 0.00001 0.00000 -0.00372 -0.00414 0.40148 D85 -2.76210 -0.00001 0.00000 -0.00203 -0.00234 -2.76444 D86 -0.65112 0.00003 0.00000 0.00405 0.00425 -0.64687 D87 -0.53168 -0.00001 0.00000 0.00048 0.00038 -0.53130 D88 -1.72190 0.00003 0.00000 -0.00375 -0.00381 -1.72571 D89 1.39356 0.00001 0.00000 -0.00205 -0.00201 1.39155 D90 -2.66067 0.00002 0.00000 0.00378 0.00405 -2.65662 D91 -2.54123 -0.00001 0.00000 0.00021 0.00017 -2.54105 D92 2.55173 0.00002 0.00000 -0.00402 -0.00402 2.54772 D93 -0.61599 0.00001 0.00000 -0.00232 -0.00221 -0.61821 D94 -1.75691 0.00006 0.00000 0.00965 0.00975 -1.74716 D95 0.40993 0.00002 0.00000 0.01050 0.01082 0.42075 D96 2.47071 0.00001 0.00000 0.01010 0.01035 2.48107 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.208876 0.001800 NO RMS Displacement 0.042130 0.001200 NO Predicted change in Energy=-4.694928D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.895894 -0.058926 -0.477053 2 6 0 1.768577 0.608264 0.054565 3 6 0 1.674122 -0.607764 -0.514243 4 1 0 4.555336 -0.473939 0.295607 5 1 0 1.086265 1.324488 0.466022 6 1 0 0.884571 -1.287289 -0.751706 7 1 0 4.384247 0.326432 -1.381048 8 8 0 2.943320 -1.089274 -0.872083 9 8 0 3.110678 1.016794 0.116434 10 6 0 -1.412721 0.681263 1.420772 11 6 0 -1.291173 -0.767658 1.243119 12 6 0 -1.989583 -1.401349 0.287316 13 6 0 -2.943819 -0.671982 -0.613161 14 6 0 -2.637017 0.831773 -0.739728 15 6 0 -2.049632 1.429602 0.506888 16 1 0 -0.975483 1.106220 2.321461 17 1 0 -0.618246 -1.292098 1.917975 18 1 0 -1.926259 -2.476299 0.137010 19 1 0 -2.955888 -1.132034 -1.620914 20 1 0 -1.921599 0.998145 -1.574652 21 1 0 -2.154820 2.507336 0.605333 22 1 0 -3.561579 1.371852 -1.024179 23 1 0 -3.970173 -0.809529 -0.206047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291994 0.000000 3 C 2.288859 1.345804 0.000000 4 H 1.097316 2.999215 2.995857 0.000000 5 H 3.270663 1.071365 2.245015 3.911244 0.000000 6 H 3.263797 2.241575 1.068425 3.902937 2.888758 7 H 1.097359 2.997022 2.994804 1.865754 3.909535 8 O 1.457759 2.262815 1.403839 2.083442 3.326473 9 O 1.458068 1.404265 2.258459 2.083608 2.077290 10 C 5.686036 3.463020 3.864514 6.182086 2.751403 11 C 5.510622 3.559198 3.450632 5.930069 3.260854 12 C 6.084833 4.268077 3.833407 6.610304 4.113753 13 C 6.868481 4.928647 4.619446 7.556613 4.625160 14 C 6.598580 4.482200 4.550717 7.382868 3.944545 15 C 6.207506 3.931655 4.365766 6.877042 3.137924 16 H 5.737556 3.593973 4.242565 6.098438 2.782283 17 H 5.256836 3.574996 3.411590 5.483376 3.443842 18 H 6.333895 4.813849 4.108320 6.785696 4.861022 19 H 7.029003 5.306263 4.789214 7.779757 5.169991 20 H 6.013763 4.052623 4.078311 6.900405 3.649397 21 H 6.660961 4.393503 5.061432 7.349158 3.452995 22 H 7.613171 5.491568 5.620630 8.428113 4.881127 23 H 7.906444 5.917035 5.656302 8.546846 5.529310 6 7 8 9 10 6 H 0.000000 7 H 3.904855 0.000000 8 O 2.071750 2.083156 0.000000 9 O 3.319340 2.083514 2.332530 0.000000 10 C 3.724569 6.448328 5.231355 4.719641 0.000000 11 C 2.997200 6.347730 4.744307 4.881596 1.464823 12 C 3.058323 6.811342 5.076921 5.647059 2.440239 13 C 3.879996 7.435525 5.907587 6.327812 2.883127 14 C 4.110006 7.068578 5.903228 5.814055 2.487833 15 C 4.192268 6.795298 5.759849 5.191499 1.341958 16 H 4.316601 6.560742 5.511436 4.644012 1.087660 17 H 3.063606 6.207103 4.528832 4.741456 2.184618 18 H 3.178730 7.069815 5.162839 6.129670 3.447023 19 H 3.940654 7.487472 5.946699 6.666262 3.862805 20 H 3.711475 6.344476 5.340258 5.308854 3.054822 21 H 5.047637 7.173663 6.411661 5.494197 2.133119 22 H 5.187825 8.022244 6.956579 6.778353 3.327505 23 H 4.908619 8.512776 6.951133 7.319692 3.377805 11 12 13 14 15 11 C 0.000000 12 C 1.342721 0.000000 13 C 2.487201 1.501134 0.000000 14 C 2.881173 2.541815 1.539943 0.000000 15 C 2.438288 2.840089 2.543764 1.502156 0.000000 16 H 2.184926 3.384383 3.955800 3.493836 2.133318 17 H 1.087795 2.133436 3.492775 3.955963 3.383442 18 H 2.132198 1.087254 2.203122 3.495309 3.925315 19 H 3.332676 2.155833 1.107862 2.175937 3.451206 20 H 3.384573 3.037946 2.181449 1.112025 2.129638 21 H 3.446483 3.925081 3.495041 2.202094 1.087321 22 H 3.856538 3.447004 2.174355 1.107887 2.152553 23 H 3.046125 2.125181 1.112683 2.180823 3.034875 16 17 18 19 20 16 H 0.000000 17 H 2.458119 0.000000 18 H 4.302354 2.507003 0.000000 19 H 4.947131 4.244281 2.440795 0.000000 20 H 4.010799 4.375201 3.873186 2.368450 0.000000 21 H 2.509792 4.303462 5.010808 4.340841 2.661651 22 H 4.236951 4.941265 4.339459 2.644315 1.769806 23 H 4.361944 3.997468 2.659586 1.770489 3.055719 21 22 23 21 H 0.000000 22 H 2.433846 0.000000 23 H 3.867226 2.365314 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.784848 -0.061417 -0.150755 2 6 0 1.611820 0.658338 -0.036136 3 6 0 1.581477 -0.680961 -0.164763 4 1 0 4.382755 -0.164924 0.763519 5 1 0 0.888005 1.442769 0.056503 6 1 0 0.823675 -1.432391 -0.215966 7 1 0 4.341995 0.016845 -1.092912 8 8 0 2.882461 -1.202576 -0.243023 9 8 0 2.938485 1.118281 -0.016795 10 6 0 -1.673362 1.056920 0.984263 11 6 0 -1.518128 -0.361034 1.317451 12 6 0 -2.125596 -1.307360 0.583727 13 6 0 -3.010714 -0.963157 -0.578810 14 6 0 -2.714403 0.421492 -1.184096 15 6 0 -2.241426 1.427413 -0.173705 16 1 0 -1.318739 1.777663 1.717596 17 1 0 -0.897144 -0.599852 2.178057 18 1 0 -2.035634 -2.366660 0.811566 19 1 0 -2.932269 -1.735592 -1.369094 20 1 0 -1.933881 0.326246 -1.970425 21 1 0 -2.368797 2.470171 -0.454239 22 1 0 -3.619004 0.796132 -1.702511 23 1 0 -4.065625 -0.997451 -0.226604 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1981755 0.4814838 0.4501760 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 342.3198035625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.006474 0.002118 -0.002148 Ang= -0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.591138909869E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9984 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 -0.000116064 0.000105712 0.000014456 2 6 0.000283463 -0.001130382 -0.000390591 3 6 -0.000626515 0.000871209 0.000670331 4 1 0.000006561 0.000036018 0.000040879 5 1 0.001010428 -0.000511921 -0.000363542 6 1 -0.000207495 -0.000309618 -0.000259011 7 1 0.000037463 0.000030155 -0.000001860 8 8 -0.000391591 -0.000005273 0.000039624 9 8 -0.000384177 0.000904093 0.000274551 10 6 0.000239566 -0.000291288 0.000124464 11 6 -0.000094397 -0.000245200 -0.000152953 12 6 0.000640445 0.000200993 0.000299639 13 6 -0.000146715 -0.000243942 -0.000042891 14 6 0.000169565 0.000466075 -0.000068576 15 6 -0.000521274 0.000052617 -0.000578991 16 1 -0.000010249 -0.000036038 -0.000003495 17 1 -0.000018181 -0.000030345 0.000028442 18 1 -0.000146320 -0.000004913 -0.000013392 19 1 0.000127936 0.000014025 0.000244300 20 1 0.000067013 0.000053185 0.000095493 21 1 0.000056626 -0.000000882 0.000074895 22 1 0.000013036 0.000063415 -0.000003133 23 1 0.000010877 0.000012305 -0.000028639 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130382 RMS 0.000336734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000854345 RMS 0.000170740 Search for a saddle point. Step number 134 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 114 115 116 118 125 127 128 129 133 134 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00004 0.00000 0.00011 0.00071 0.00099 Eigenvalues --- 0.00515 0.00588 0.00733 0.00888 0.01013 Eigenvalues --- 0.01331 0.01501 0.01580 0.01617 0.01865 Eigenvalues --- 0.02139 0.02272 0.02425 0.02632 0.02877 Eigenvalues --- 0.03053 0.03410 0.03864 0.03970 0.04593 Eigenvalues --- 0.04789 0.05538 0.05643 0.05673 0.05815 Eigenvalues --- 0.06506 0.07261 0.08496 0.08699 0.08886 Eigenvalues --- 0.09979 0.10199 0.11291 0.12733 0.18290 Eigenvalues --- 0.20513 0.21572 0.22349 0.22932 0.23632 Eigenvalues --- 0.23917 0.25075 0.25297 0.26227 0.26486 Eigenvalues --- 0.26610 0.27607 0.28391 0.29241 0.30248 Eigenvalues --- 0.31779 0.32240 0.32685 0.39265 0.42130 Eigenvalues --- 0.58002 0.59061 0.67807 Eigenvectors required to have negative eigenvalues: R12 R14 R11 R8 R13 1 0.58616 0.46662 0.26811 0.24725 0.20799 D27 D25 D41 D22 A46 1 -0.14231 -0.13975 0.12913 0.12534 -0.09665 RFO step: Lambda0=1.657463224D-04 Lambda=-6.78015526D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.02913862 RMS(Int)= 0.00269530 Iteration 2 RMS(Cart)= 0.00225596 RMS(Int)= 0.00025150 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00025148 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07363 0.00002 0.00000 -0.00001 -0.00001 2.07362 R2 2.07371 0.00003 0.00000 0.00000 0.00000 2.07371 R3 2.75477 0.00028 0.00000 0.00006 0.00012 2.75488 R4 2.75535 -0.00010 0.00000 -0.00001 0.00006 2.75541 R5 2.54320 -0.00081 0.00000 -0.00008 0.00009 2.54329 R6 2.02459 -0.00085 0.00000 -0.00158 -0.00106 2.02352 R7 2.65368 -0.00034 0.00000 -0.00010 -0.00012 2.65355 R8 7.42975 -0.00027 0.00000 0.06766 0.06732 7.49707 R9 2.01903 0.00013 0.00000 0.00024 0.00039 2.01942 R10 2.65287 -0.00029 0.00000 0.00015 0.00012 2.65299 R11 5.92982 0.00032 0.00000 0.12234 0.12315 6.05297 R12 6.89636 -0.00004 0.00000 0.23807 0.23774 7.13410 R13 5.77939 -0.00027 0.00000 0.01345 0.01307 5.79247 R14 7.44676 -0.00019 0.00000 0.03295 0.03323 7.47999 R15 2.76811 -0.00007 0.00000 0.00027 0.00016 2.76828 R16 2.53593 0.00042 0.00000 0.00048 0.00032 2.53626 R17 2.05538 -0.00002 0.00000 -0.00006 -0.00006 2.05532 R18 2.53738 -0.00039 0.00000 0.00004 0.00012 2.53750 R19 2.05563 0.00002 0.00000 0.00003 0.00003 2.05566 R20 2.83673 0.00020 0.00000 -0.00014 -0.00025 2.83648 R21 2.05461 0.00000 0.00000 0.00008 0.00008 2.05470 R22 2.91007 0.00031 0.00000 -0.00011 -0.00037 2.90970 R23 2.09356 -0.00014 0.00000 -0.00092 -0.00076 2.09280 R24 2.10267 -0.00002 0.00000 -0.00005 -0.00005 2.10262 R25 2.83866 -0.00033 0.00000 -0.00027 -0.00021 2.83845 R26 2.10142 -0.00003 0.00000 0.00036 -0.00007 2.10135 R27 2.09360 0.00002 0.00000 0.00010 0.00010 2.09370 R28 2.05474 0.00000 0.00000 0.00004 0.00004 2.05478 A1 2.03245 -0.00001 0.00000 0.00001 0.00001 2.03247 A2 1.89251 0.00003 0.00000 0.00020 0.00015 1.89266 A3 1.89237 -0.00006 0.00000 -0.00019 -0.00021 1.89216 A4 1.89207 0.00002 0.00000 -0.00025 -0.00023 1.89184 A5 1.89219 -0.00002 0.00000 0.00022 0.00021 1.89240 A6 1.85444 0.00004 0.00000 0.00001 0.00007 1.85451 A7 2.37701 -0.00012 0.00000 0.00137 0.00142 2.37843 A8 1.92684 0.00083 0.00000 0.00099 0.00096 1.92780 A9 1.74084 -0.00013 0.00000 -0.03569 -0.03598 1.70486 A10 1.97933 -0.00071 0.00000 -0.00236 -0.00238 1.97695 A11 2.61061 -0.00071 0.00000 0.03546 0.03576 2.64638 A12 2.37529 0.00034 0.00000 0.00238 0.00205 2.37734 A13 1.93286 -0.00033 0.00000 -0.00094 -0.00090 1.93196 A14 1.97503 -0.00001 0.00000 -0.00145 -0.00116 1.97386 A15 1.82386 0.00012 0.00000 -0.02642 -0.02702 1.79684 A16 0.62083 -0.00005 0.00000 -0.02230 -0.02197 0.59886 A17 2.26881 -0.00018 0.00000 0.02029 0.02016 2.28897 A18 2.41008 -0.00017 0.00000 0.05185 0.05153 2.46161 A19 0.57447 0.00004 0.00000 -0.00367 -0.00367 0.57080 A20 1.85384 0.00000 0.00000 0.00047 0.00040 1.85424 A21 1.85681 -0.00054 0.00000 -0.00052 -0.00055 1.85625 A22 2.10410 0.00006 0.00000 0.00037 0.00009 2.10420 A23 2.04153 -0.00006 0.00000 -0.00013 0.00001 2.04153 A24 2.13750 0.00000 0.00000 -0.00024 -0.00010 2.13740 A25 2.10597 -0.00007 0.00000 -0.00046 -0.00039 2.10558 A26 2.04089 0.00005 0.00000 0.00033 0.00030 2.04119 A27 2.13632 0.00002 0.00000 0.00013 0.00010 2.13641 A28 1.30302 -0.00005 0.00000 -0.01952 -0.01997 1.28305 A29 1.95571 -0.00007 0.00000 -0.00303 -0.00301 1.95270 A30 1.50592 0.00014 0.00000 0.02425 0.02451 1.53043 A31 2.12745 0.00010 0.00000 0.00038 0.00052 2.12796 A32 2.13497 -0.00001 0.00000 0.00044 0.00045 2.13542 A33 2.02025 -0.00009 0.00000 -0.00086 -0.00100 2.01925 A34 1.97917 0.00000 0.00000 0.00063 0.00049 1.97966 A35 1.92924 0.00003 0.00000 -0.00059 -0.00047 1.92877 A36 1.88264 0.00000 0.00000 -0.00002 -0.00007 1.88257 A37 1.91018 -0.00006 0.00000 0.00055 0.00035 1.91054 A38 1.91193 0.00003 0.00000 -0.00041 -0.00024 1.91169 A39 1.84569 -0.00001 0.00000 -0.00023 -0.00012 1.84557 A40 1.98049 -0.00013 0.00000 0.00020 0.00027 1.98075 A41 1.91344 0.00005 0.00000 0.00030 0.00013 1.91357 A42 1.90802 0.00008 0.00000 -0.00049 -0.00039 1.90763 A43 1.88807 0.00003 0.00000 0.00036 0.00035 1.88842 A44 1.92345 0.00000 0.00000 -0.00040 -0.00035 1.92310 A45 1.84542 -0.00001 0.00000 0.00003 -0.00002 1.84540 A46 1.04828 -0.00001 0.00000 -0.02276 -0.02250 1.02578 A47 1.77331 0.00006 0.00000 0.03059 0.03034 1.80364 A48 1.88749 -0.00007 0.00000 -0.00913 -0.00913 1.87836 A49 1.06544 -0.00002 0.00000 -0.02434 -0.02407 1.04138 A50 1.94619 -0.00003 0.00000 0.03844 0.03807 1.98426 A51 1.70223 0.00001 0.00000 -0.01277 -0.01258 1.68965 A52 2.12800 0.00002 0.00000 0.00019 0.00043 2.12842 A53 2.13766 -0.00004 0.00000 -0.00024 -0.00046 2.13720 A54 2.01726 0.00001 0.00000 0.00005 0.00004 2.01730 A55 1.37464 -0.00003 0.00000 -0.01216 -0.01249 1.36215 A56 1.69490 0.00004 0.00000 -0.01748 -0.01750 1.67740 D1 2.03183 -0.00003 0.00000 0.00042 0.00041 2.03224 D2 -2.02984 0.00000 0.00000 0.00040 0.00037 -2.02947 D3 0.00079 0.00001 0.00000 0.00054 0.00054 0.00132 D4 -2.03337 -0.00002 0.00000 -0.00160 -0.00165 -2.03502 D5 2.02830 0.00004 0.00000 -0.00163 -0.00166 2.02665 D6 -0.00224 0.00000 0.00000 -0.00146 -0.00153 -0.00377 D7 -0.00494 -0.00002 0.00000 -0.00114 -0.00191 -0.00686 D8 -3.13972 -0.00004 0.00000 0.00025 -0.00025 -3.13997 D9 3.13220 0.00003 0.00000 -0.00302 -0.00342 3.12878 D10 -0.00258 0.00002 0.00000 -0.00163 -0.00176 -0.00434 D11 -0.08251 -0.00006 0.00000 0.00505 0.00467 -0.07784 D12 3.06590 -0.00007 0.00000 0.00644 0.00633 3.07223 D13 -0.59324 -0.00005 0.00000 0.04424 0.04332 -0.54993 D14 2.55289 -0.00011 0.00000 0.04616 0.04485 2.59774 D15 0.00298 -0.00001 0.00000 0.00192 0.00204 0.00502 D16 3.14122 0.00003 0.00000 0.00050 0.00091 -3.14105 D17 -2.99594 -0.00001 0.00000 -0.00436 -0.00470 -3.00064 D18 1.45547 -0.00007 0.00000 0.02666 0.02618 1.48165 D19 -0.64439 -0.00007 0.00000 0.04092 0.04060 -0.60379 D20 -2.77514 -0.00008 0.00000 0.02919 0.02896 -2.74617 D21 -1.82176 -0.00003 0.00000 0.03351 0.03335 -1.78842 D22 2.36157 -0.00003 0.00000 0.04777 0.04777 2.40934 D23 0.23082 -0.00004 0.00000 0.03603 0.03613 0.26695 D24 -0.30365 0.00000 0.00000 -0.05085 -0.05090 -0.35455 D25 0.48358 -0.00010 0.00000 -0.03755 -0.03795 0.44563 D26 2.83101 0.00001 0.00000 -0.05226 -0.05258 2.77842 D27 -2.66494 -0.00008 0.00000 -0.03896 -0.03963 -2.70458 D28 0.00105 -0.00002 0.00000 0.00064 0.00072 0.00177 D29 -3.13540 -0.00003 0.00000 0.00167 0.00195 -3.13345 D30 2.27192 0.00005 0.00000 -0.01577 -0.01593 2.25599 D31 0.25490 0.00001 0.00000 0.00452 0.00477 0.25967 D32 -1.86302 0.00000 0.00000 -0.00379 -0.00352 -1.86654 D33 2.20217 0.00003 0.00000 -0.00825 -0.00756 2.19461 D34 -0.32505 0.00001 0.00000 0.00008 -0.00007 -0.32511 D35 -0.42628 -0.00013 0.00000 0.06723 0.06715 -0.35913 D36 1.64514 -0.00003 0.00000 0.06184 0.06195 1.70709 D37 -2.60781 -0.00008 0.00000 0.07069 0.07084 -2.53698 D38 -2.51094 -0.00006 0.00000 -0.00159 -0.00170 -2.51264 D39 -0.43952 0.00004 0.00000 -0.00699 -0.00690 -0.44642 D40 1.59071 -0.00001 0.00000 0.00187 0.00199 1.59270 D41 -1.04420 0.00016 0.00000 0.05057 0.05094 -0.99326 D42 0.57617 0.00006 0.00000 0.01228 0.01225 0.58842 D43 -0.18760 -0.00003 0.00000 0.00154 0.00166 -0.18594 D44 2.95687 -0.00002 0.00000 0.00171 0.00164 2.95851 D45 2.94371 -0.00004 0.00000 0.00106 0.00121 2.94491 D46 -0.19501 -0.00003 0.00000 0.00122 0.00119 -0.19382 D47 -1.50716 -0.00008 0.00000 -0.02526 -0.02516 -1.53232 D48 -1.74215 0.00003 0.00000 -0.03514 -0.03504 -1.77718 D49 -0.02183 -0.00003 0.00000 0.00016 0.00019 -0.02164 D50 -3.13741 0.00000 0.00000 0.00023 0.00027 -3.13714 D51 1.64530 -0.00007 0.00000 -0.02474 -0.02468 1.62062 D52 1.41031 0.00004 0.00000 -0.03463 -0.03456 1.37575 D53 3.13063 -0.00002 0.00000 0.00067 0.00067 3.13130 D54 0.01505 0.00001 0.00000 0.00075 0.00074 0.01579 D55 1.83576 -0.00011 0.00000 -0.01569 -0.01600 1.81976 D56 -0.02702 0.00001 0.00000 -0.00099 -0.00109 -0.02811 D57 -3.13258 0.00003 0.00000 0.00064 0.00039 -3.13219 D58 -1.30887 -0.00012 0.00000 -0.01586 -0.01598 -1.32485 D59 3.11153 0.00000 0.00000 -0.00117 -0.00107 3.11046 D60 0.00598 0.00002 0.00000 0.00047 0.00041 0.00638 D61 -1.08031 0.00010 0.00000 0.02470 0.02509 -1.05523 D62 1.07220 0.00005 0.00000 0.02543 0.02555 1.09775 D63 3.08231 0.00006 0.00000 0.02482 0.02513 3.10743 D64 0.40625 0.00003 0.00000 -0.00096 -0.00102 0.40524 D65 2.55876 -0.00002 0.00000 -0.00024 -0.00055 2.55821 D66 -1.71431 -0.00001 0.00000 -0.00084 -0.00098 -1.71529 D67 -2.76915 0.00001 0.00000 -0.00247 -0.00237 -2.77152 D68 -0.61664 -0.00004 0.00000 -0.00175 -0.00191 -0.61854 D69 1.39347 -0.00003 0.00000 -0.00235 -0.00233 1.39114 D70 -0.56454 -0.00001 0.00000 0.00244 0.00266 -0.56188 D71 1.54846 -0.00003 0.00000 0.00326 0.00339 1.55185 D72 -2.71924 0.00002 0.00000 0.00319 0.00322 -2.71602 D73 -2.72747 -0.00001 0.00000 0.00235 0.00265 -2.72482 D74 -0.61447 -0.00004 0.00000 0.00317 0.00338 -0.61109 D75 1.40101 0.00002 0.00000 0.00310 0.00321 1.40422 D76 1.53954 0.00001 0.00000 0.00255 0.00273 1.54226 D77 -2.63065 -0.00001 0.00000 0.00337 0.00346 -2.62719 D78 -0.61516 0.00004 0.00000 0.00330 0.00329 -0.61188 D79 -0.69983 -0.00003 0.00000 -0.01296 -0.01286 -0.71269 D80 1.49213 -0.00005 0.00000 -0.01218 -0.01231 1.47982 D81 -2.73300 -0.00004 0.00000 -0.01251 -0.01248 -2.74548 D82 1.48033 0.00004 0.00000 -0.01083 -0.01104 1.46929 D83 1.59590 -0.00001 0.00000 -0.01136 -0.01175 1.58415 D84 0.40148 0.00002 0.00000 -0.00216 -0.00229 0.39919 D85 -2.76444 -0.00001 0.00000 -0.00223 -0.00237 -2.76681 D86 -0.64687 0.00005 0.00000 -0.01161 -0.01164 -0.65850 D87 -0.53130 0.00000 0.00000 -0.01213 -0.01235 -0.54364 D88 -1.72571 0.00003 0.00000 -0.00293 -0.00289 -1.72860 D89 1.39155 0.00000 0.00000 -0.00300 -0.00297 1.38859 D90 -2.65662 0.00005 0.00000 -0.01163 -0.01162 -2.66824 D91 -2.54105 0.00000 0.00000 -0.01216 -0.01233 -2.55338 D92 2.54772 0.00003 0.00000 -0.00295 -0.00287 2.54484 D93 -0.61821 0.00000 0.00000 -0.00303 -0.00295 -0.62115 D94 -1.74716 0.00015 0.00000 -0.00541 -0.00531 -1.75247 D95 0.42075 0.00004 0.00000 -0.00473 -0.00467 0.41609 D96 2.48107 0.00004 0.00000 -0.00500 -0.00491 2.47616 Item Value Threshold Converged? Maximum Force 0.000854 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.133197 0.001800 NO RMS Displacement 0.030757 0.001200 NO Predicted change in Energy= 3.351242D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.915037 -0.080923 -0.458154 2 6 0 1.804007 0.632757 0.075851 3 6 0 1.678465 -0.564819 -0.525285 4 1 0 4.556874 -0.535260 0.307168 5 1 0 1.141312 1.358119 0.501646 6 1 0 0.872672 -1.216805 -0.785263 7 1 0 4.420574 0.314369 -1.348309 8 8 0 2.936315 -1.072512 -0.887220 9 8 0 3.156626 1.000451 0.159504 10 6 0 -1.402137 0.684798 1.394049 11 6 0 -1.279158 -0.764729 1.221690 12 6 0 -1.994231 -1.405389 0.282916 13 6 0 -2.969335 -0.684440 -0.601625 14 6 0 -2.672989 0.820093 -0.740813 15 6 0 -2.061038 1.426085 0.489808 16 1 0 -0.947819 1.116147 2.283131 17 1 0 -0.591427 -1.283620 1.885848 18 1 0 -1.931078 -2.480948 0.136624 19 1 0 -2.998873 -1.149267 -1.606381 20 1 0 -1.977790 0.986858 -1.592522 21 1 0 -2.167476 2.504010 0.585024 22 1 0 -3.606719 1.354209 -1.006140 23 1 0 -3.986794 -0.825156 -0.173858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291495 0.000000 3 C 2.289306 1.345850 0.000000 4 H 1.097313 2.999342 2.996514 0.000000 5 H 3.268885 1.070802 2.245175 3.910086 0.000000 6 H 3.263926 2.242717 1.068632 3.902724 2.891113 7 H 1.097359 2.996001 2.994913 1.865757 3.907084 8 O 1.457821 2.262205 1.403901 2.083606 3.325501 9 O 1.458101 1.404200 2.259196 2.083484 2.075206 10 C 5.682370 3.466945 3.838684 6.178969 2.778286 11 C 5.501739 3.573768 3.440845 5.911707 3.299034 12 C 6.101053 4.315498 3.853367 6.608683 4.185266 13 C 6.912264 4.997876 4.649965 7.582347 4.720876 14 C 6.655360 4.554726 4.571606 7.430086 4.047477 15 C 6.235638 3.967279 4.356374 6.904853 3.203093 16 H 5.709202 3.560659 4.196452 6.077270 2.756212 17 H 5.220063 3.561839 3.388606 5.436661 3.449230 18 H 6.347515 4.863097 4.139863 6.775567 4.930645 19 H 7.089566 5.391954 4.836097 7.818439 5.279384 20 H 6.095274 4.148595 4.112772 6.973342 3.775205 21 H 6.690820 4.419674 5.043982 7.384528 3.502584 22 H 7.677025 5.564814 5.643320 8.481694 4.981690 23 H 7.941892 5.976724 5.682115 8.562108 5.614309 6 7 8 9 10 6 H 0.000000 7 H 3.905012 0.000000 8 O 2.071193 2.083042 0.000000 9 O 3.320429 2.083692 2.332668 0.000000 10 C 3.679708 6.446837 5.207158 4.733504 0.000000 11 C 2.977013 6.344784 4.723605 4.890836 1.464910 12 C 3.065241 6.838727 5.078416 5.686354 2.440097 13 C 3.883060 7.494392 5.925274 6.398873 2.883338 14 C 4.089333 7.137468 5.921798 5.901484 2.488174 15 C 4.149377 6.828315 5.754367 5.245406 1.342129 16 H 4.262850 6.530684 5.470635 4.622731 1.087627 17 H 3.046783 6.175233 4.492154 4.716477 2.184900 18 H 3.210755 7.096640 5.169475 6.164851 3.447151 19 H 3.958240 7.566837 5.979092 6.754984 3.862117 20 H 3.692280 6.438241 5.374653 5.425128 3.056505 21 H 4.996464 7.206574 6.403725 5.548678 2.133025 22 H 5.169512 8.101591 6.979572 6.872170 3.327042 23 H 4.913412 8.565143 6.964159 7.380543 3.379164 11 12 13 14 15 11 C 0.000000 12 C 1.342785 0.000000 13 C 2.487493 1.501002 0.000000 14 C 2.881987 2.541949 1.539745 0.000000 15 C 2.438577 2.839809 2.543726 1.502045 0.000000 16 H 2.184980 3.384373 3.956066 3.494009 2.133384 17 H 1.087808 2.133560 3.492991 3.957002 3.383960 18 H 2.132551 1.087298 2.202369 3.495311 3.925116 19 H 3.332158 2.155075 1.107462 2.175727 3.450505 20 H 3.387615 3.039800 2.181347 1.111989 2.129777 21 H 3.446608 3.924879 3.495329 2.202036 1.087344 22 H 3.856251 3.446326 2.173932 1.107940 2.152245 23 H 3.046719 2.124998 1.112658 2.180451 3.035964 16 17 18 19 20 16 H 0.000000 17 H 2.458400 0.000000 18 H 4.302718 2.507597 0.000000 19 H 4.946436 4.243762 2.439596 0.000000 20 H 4.012262 4.379056 3.875282 2.367664 0.000000 21 H 2.509441 4.303744 5.010664 4.340496 2.660721 22 H 4.236240 4.941025 4.338446 2.645215 1.769803 23 H 4.363579 3.997636 2.657821 1.770073 3.054849 21 22 23 21 H 0.000000 22 H 2.434187 0.000000 23 H 3.869000 2.363638 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.798017 -0.095522 -0.144171 2 6 0 1.644516 0.680546 -0.038805 3 6 0 1.578634 -0.655051 -0.190973 4 1 0 4.383861 -0.231581 0.773636 5 1 0 0.943171 1.483589 0.060465 6 1 0 0.802374 -1.386101 -0.261392 7 1 0 4.366324 -0.015676 -1.079504 8 8 0 2.866055 -1.209920 -0.265849 9 8 0 2.982609 1.104208 0.003529 10 6 0 -1.654035 1.068566 0.955537 11 6 0 -1.502456 -0.344940 1.309069 12 6 0 -2.136097 -1.297843 0.606540 13 6 0 -3.047899 -0.965730 -0.538591 14 6 0 -2.758016 0.406605 -1.173792 15 6 0 -2.249296 1.424598 -0.193470 16 1 0 -1.274264 1.798431 1.666877 17 1 0 -0.862364 -0.574932 2.158017 18 1 0 -2.050220 -2.354107 0.849744 19 1 0 -2.994903 -1.751423 -1.317275 20 1 0 -2.001109 0.292704 -1.980413 21 1 0 -2.374417 2.463731 -0.488194 22 1 0 -3.674256 0.780314 -1.672166 23 1 0 -4.093709 -0.986636 -0.159310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2178421 0.4768369 0.4457607 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 341.9713371331 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004043 -0.001875 0.001864 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590786438625E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9984 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 -0.000083615 0.000096797 0.000015274 2 6 0.000114783 -0.001169611 -0.000281923 3 6 -0.000335322 0.000925615 0.000713136 4 1 0.000002938 0.000022877 0.000033522 5 1 0.000723741 -0.000468211 -0.000340542 6 1 -0.000263604 -0.000140010 -0.000245621 7 1 0.000042768 0.000031220 -0.000002048 8 8 -0.000324574 -0.000018726 0.000062497 9 8 -0.000275063 0.000705292 0.000079771 10 6 0.000157020 -0.000268806 -0.000024399 11 6 -0.000167898 -0.000182442 -0.000277121 12 6 0.000641659 0.000134816 0.000469958 13 6 -0.000167303 -0.000228132 0.000076946 14 6 0.000135492 0.000561073 -0.000103677 15 6 -0.000362819 -0.000038651 -0.000359884 16 1 -0.000014565 -0.000041049 -0.000013337 17 1 -0.000019651 -0.000012570 0.000005000 18 1 -0.000052788 -0.000004975 0.000023068 19 1 0.000114442 -0.000042831 0.000028248 20 1 0.000090841 0.000063198 0.000109743 21 1 0.000044194 -0.000010022 0.000057821 22 1 0.000021147 0.000091942 -0.000022929 23 1 -0.000021822 -0.000006793 -0.000003502 ------------------------------------------------------------------- Cartesian Forces: Max 0.001169611 RMS 0.000302103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000941175 RMS 0.000149548 Search for a saddle point. Step number 135 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 115 116 117 118 119 122 124 125 127 128 129 132 133 134 135 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00003 0.00000 0.00010 0.00074 0.00092 Eigenvalues --- 0.00517 0.00591 0.00732 0.00888 0.01019 Eigenvalues --- 0.01326 0.01498 0.01576 0.01618 0.01872 Eigenvalues --- 0.02137 0.02272 0.02432 0.02630 0.02874 Eigenvalues --- 0.03056 0.03408 0.03849 0.03955 0.04562 Eigenvalues --- 0.04808 0.05535 0.05641 0.05673 0.05806 Eigenvalues --- 0.06459 0.07260 0.08491 0.08684 0.08885 Eigenvalues --- 0.09972 0.10198 0.11284 0.12780 0.18453 Eigenvalues --- 0.20453 0.21583 0.22318 0.22914 0.23607 Eigenvalues --- 0.23917 0.25072 0.25289 0.26224 0.26484 Eigenvalues --- 0.26602 0.27602 0.28394 0.29207 0.30245 Eigenvalues --- 0.31720 0.32236 0.32694 0.39273 0.42127 Eigenvalues --- 0.57930 0.59044 0.67744 Eigenvectors required to have negative eigenvalues: R14 R13 R8 A15 D25 1 -0.68769 -0.31107 -0.17898 -0.16614 0.15802 A29 R12 D27 D55 D58 1 -0.15269 -0.15158 0.14953 -0.14291 -0.13908 RFO step: Lambda0=1.534334497D-04 Lambda=-9.56496201D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.310 Iteration 1 RMS(Cart)= 0.03727979 RMS(Int)= 0.00127495 Iteration 2 RMS(Cart)= 0.00126047 RMS(Int)= 0.00062918 Iteration 3 RMS(Cart)= 0.00000139 RMS(Int)= 0.00062918 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07362 0.00002 0.00000 0.00003 0.00003 2.07365 R2 2.07371 0.00003 0.00000 0.00000 0.00000 2.07371 R3 2.75488 0.00019 0.00000 -0.00003 -0.00001 2.75487 R4 2.75541 -0.00012 0.00000 0.00025 0.00018 2.75559 R5 2.54329 -0.00094 0.00000 -0.00088 -0.00034 2.54295 R6 2.02352 -0.00071 0.00000 -0.00064 0.00064 2.02417 R7 2.65355 -0.00025 0.00000 -0.00032 -0.00038 2.65317 R8 7.49707 -0.00020 0.00000 0.01541 0.01361 7.51068 R9 2.01942 0.00011 0.00000 -0.00086 0.00018 2.01960 R10 2.65299 -0.00022 0.00000 0.00026 0.00034 2.65333 R11 6.05297 0.00023 0.00000 -0.07321 -0.07218 5.98079 R12 7.13410 -0.00008 0.00000 -0.11755 -0.11792 7.01619 R13 5.79247 -0.00027 0.00000 0.08632 0.08701 5.87948 R14 7.47999 -0.00012 0.00000 0.19337 0.19422 7.67421 R15 2.76828 -0.00012 0.00000 -0.00031 -0.00009 2.76819 R16 2.53626 0.00022 0.00000 0.00007 0.00018 2.53644 R17 2.05532 -0.00003 0.00000 0.00009 0.00009 2.05540 R18 2.53750 -0.00051 0.00000 -0.00028 -0.00023 2.53727 R19 2.05566 0.00000 0.00000 -0.00003 -0.00003 2.05563 R20 2.83648 0.00025 0.00000 0.00087 0.00007 2.83656 R21 2.05470 0.00000 0.00000 -0.00002 -0.00002 2.05468 R22 2.90970 0.00040 0.00000 0.00106 0.00016 2.90986 R23 2.09280 0.00004 0.00000 0.00005 -0.00108 2.09172 R24 2.10262 0.00002 0.00000 -0.00004 -0.00004 2.10258 R25 2.83845 -0.00029 0.00000 0.00042 0.00033 2.83878 R26 2.10135 -0.00003 0.00000 0.00088 0.00077 2.10212 R27 2.09370 0.00003 0.00000 -0.00008 -0.00008 2.09363 R28 2.05478 -0.00001 0.00000 0.00003 0.00003 2.05481 A1 2.03247 -0.00001 0.00000 0.00000 0.00000 2.03246 A2 1.89266 0.00003 0.00000 0.00010 -0.00005 1.89261 A3 1.89216 -0.00004 0.00000 -0.00002 0.00006 1.89222 A4 1.89184 0.00004 0.00000 0.00003 0.00016 1.89200 A5 1.89240 0.00000 0.00000 -0.00007 -0.00016 1.89224 A6 1.85451 -0.00003 0.00000 -0.00003 0.00000 1.85451 A7 2.37843 -0.00009 0.00000 0.00050 0.00074 2.37916 A8 1.92780 0.00064 0.00000 0.00027 0.00051 1.92831 A9 1.70486 -0.00008 0.00000 0.05606 0.05557 1.76043 A10 1.97695 -0.00054 0.00000 -0.00077 -0.00125 1.97570 A11 2.64638 -0.00056 0.00000 -0.05408 -0.05404 2.59234 A12 2.37734 0.00025 0.00000 0.00038 0.00157 2.37890 A13 1.93196 -0.00019 0.00000 0.00014 -0.00032 1.93164 A14 1.97386 -0.00006 0.00000 -0.00049 -0.00123 1.97264 A15 1.79684 0.00013 0.00000 0.07297 0.07315 1.86999 A16 0.59886 -0.00003 0.00000 0.01093 0.01109 0.60995 A17 2.28897 -0.00012 0.00000 -0.04448 -0.04645 2.24252 A18 2.46161 -0.00009 0.00000 -0.07523 -0.07581 2.38580 A19 0.57080 0.00006 0.00000 -0.01946 -0.01983 0.55097 A20 1.85424 -0.00001 0.00000 -0.00023 0.00002 1.85426 A21 1.85625 -0.00040 0.00000 -0.00013 -0.00020 1.85605 A22 2.10420 0.00010 0.00000 0.00055 0.00036 2.10456 A23 2.04153 -0.00008 0.00000 -0.00020 -0.00009 2.04144 A24 2.13740 -0.00002 0.00000 -0.00036 -0.00027 2.13713 A25 2.10558 -0.00001 0.00000 0.00000 -0.00006 2.10552 A26 2.04119 0.00002 0.00000 -0.00011 -0.00008 2.04111 A27 2.13641 -0.00001 0.00000 0.00010 0.00014 2.13655 A28 1.28305 -0.00005 0.00000 -0.00704 -0.00764 1.27541 A29 1.95270 -0.00006 0.00000 0.05151 0.05208 2.00479 A30 1.53043 0.00010 0.00000 -0.03953 -0.03908 1.49136 A31 2.12796 0.00006 0.00000 -0.00002 0.00002 2.12798 A32 2.13542 -0.00002 0.00000 0.00049 0.00020 2.13562 A33 2.01925 -0.00004 0.00000 -0.00052 -0.00027 2.01898 A34 1.97966 -0.00001 0.00000 -0.00038 -0.00020 1.97946 A35 1.92877 0.00002 0.00000 0.00032 -0.00034 1.92843 A36 1.88257 -0.00001 0.00000 0.00017 0.00019 1.88276 A37 1.91054 -0.00004 0.00000 0.00048 0.00064 1.91118 A38 1.91169 0.00004 0.00000 -0.00028 -0.00014 1.91155 A39 1.84557 0.00000 0.00000 -0.00033 -0.00015 1.84542 A40 1.98075 -0.00017 0.00000 -0.00026 -0.00006 1.98069 A41 1.91357 0.00005 0.00000 0.00026 -0.00032 1.91325 A42 1.90763 0.00011 0.00000 -0.00049 -0.00019 1.90744 A43 1.88842 0.00004 0.00000 -0.00013 0.00005 1.88847 A44 1.92310 0.00001 0.00000 0.00030 0.00016 1.92327 A45 1.84540 -0.00003 0.00000 0.00037 0.00039 1.84578 A46 1.02578 -0.00002 0.00000 -0.01326 -0.01340 1.01238 A47 1.80364 0.00005 0.00000 -0.00414 -0.00436 1.79929 A48 1.87836 -0.00006 0.00000 0.01668 0.01682 1.89518 A49 1.04138 -0.00002 0.00000 -0.00415 -0.00434 1.03703 A50 1.98426 -0.00003 0.00000 -0.02064 -0.02126 1.96300 A51 1.68965 0.00002 0.00000 0.02243 0.02315 1.71280 A52 2.12842 0.00002 0.00000 -0.00048 -0.00061 2.12782 A53 2.13720 -0.00002 0.00000 -0.00007 0.00028 2.13747 A54 2.01730 0.00000 0.00000 0.00054 0.00032 2.01761 A55 1.36215 -0.00005 0.00000 0.00120 0.00067 1.36282 A56 1.67740 0.00002 0.00000 0.00088 0.00078 1.67819 D1 2.03224 -0.00003 0.00000 -0.00057 -0.00072 2.03152 D2 -2.02947 0.00001 0.00000 -0.00049 -0.00065 -2.03011 D3 0.00132 0.00001 0.00000 -0.00058 -0.00076 0.00057 D4 -2.03502 0.00000 0.00000 0.00156 0.00137 -2.03365 D5 2.02665 0.00004 0.00000 0.00163 0.00145 2.02810 D6 -0.00377 0.00001 0.00000 0.00165 0.00134 -0.00243 D7 -0.00686 -0.00003 0.00000 0.00662 0.00585 -0.00100 D8 -3.13997 -0.00002 0.00000 0.00123 0.00132 -3.13866 D9 3.12878 0.00002 0.00000 0.00728 0.00557 3.13435 D10 -0.00434 0.00003 0.00000 0.00189 0.00104 -0.00330 D11 -0.07784 -0.00006 0.00000 0.02131 0.02180 -0.05604 D12 3.07223 -0.00005 0.00000 0.01591 0.01727 3.08949 D13 -0.54993 -0.00006 0.00000 -0.02463 -0.02498 -0.57490 D14 2.59774 -0.00011 0.00000 -0.02531 -0.02470 2.57304 D15 0.00502 -0.00002 0.00000 -0.00219 -0.00148 0.00354 D16 -3.14105 0.00002 0.00000 -0.00169 -0.00169 3.14044 D17 -3.00064 0.00000 0.00000 -0.04637 -0.04552 -3.04616 D18 1.48165 -0.00009 0.00000 -0.03952 -0.04043 1.44122 D19 -0.60379 -0.00009 0.00000 -0.04222 -0.04328 -0.64706 D20 -2.74617 -0.00008 0.00000 -0.04876 -0.04955 -2.79572 D21 -1.78842 -0.00007 0.00000 0.00125 0.00040 -1.78802 D22 2.40934 -0.00007 0.00000 -0.00145 -0.00245 2.40689 D23 0.26695 -0.00006 0.00000 -0.00800 -0.00873 0.25822 D24 -0.35455 -0.00002 0.00000 0.04378 0.04213 -0.31242 D25 0.44563 -0.00004 0.00000 -0.02739 -0.02546 0.42018 D26 2.77842 -0.00003 0.00000 0.04927 0.04674 2.82517 D27 -2.70458 -0.00005 0.00000 -0.02191 -0.02084 -2.72542 D28 0.00177 -0.00003 0.00000 -0.00077 -0.00014 0.00162 D29 -3.13345 -0.00002 0.00000 -0.00483 -0.00356 -3.13701 D30 2.25599 0.00004 0.00000 0.01396 0.01439 2.27037 D31 0.25967 0.00001 0.00000 0.00627 0.00637 0.26604 D32 -1.86654 0.00002 0.00000 0.00091 0.00142 -1.86512 D33 2.19461 0.00002 0.00000 -0.02176 -0.02126 2.17335 D34 -0.32511 0.00001 0.00000 -0.01094 -0.01118 -0.33629 D35 -0.35913 -0.00004 0.00000 -0.07107 -0.06929 -0.42842 D36 1.70709 0.00002 0.00000 -0.07932 -0.07747 1.62962 D37 -2.53698 0.00001 0.00000 -0.08874 -0.08772 -2.62470 D38 -2.51264 -0.00004 0.00000 0.01122 0.01057 -2.50207 D39 -0.44642 0.00002 0.00000 0.00297 0.00239 -0.44404 D40 1.59270 0.00001 0.00000 -0.00645 -0.00786 1.58483 D41 -0.99326 0.00011 0.00000 -0.01175 -0.01327 -1.00653 D42 0.58842 0.00004 0.00000 -0.01792 -0.01774 0.57067 D43 -0.18594 -0.00004 0.00000 -0.00009 0.00021 -0.18573 D44 2.95851 -0.00003 0.00000 0.00129 0.00131 2.95982 D45 2.94491 -0.00004 0.00000 -0.00078 -0.00025 2.94466 D46 -0.19382 -0.00003 0.00000 0.00061 0.00085 -0.19297 D47 -1.53232 -0.00007 0.00000 0.01295 0.01333 -1.51899 D48 -1.77718 0.00003 0.00000 0.02713 0.02806 -1.74913 D49 -0.02164 -0.00003 0.00000 -0.00108 -0.00108 -0.02272 D50 -3.13714 0.00001 0.00000 -0.00097 -0.00059 -3.13773 D51 1.62062 -0.00007 0.00000 0.01367 0.01381 1.63443 D52 1.37575 0.00003 0.00000 0.02786 0.02854 1.40429 D53 3.13130 -0.00003 0.00000 -0.00035 -0.00059 3.13071 D54 0.01579 0.00001 0.00000 -0.00025 -0.00010 0.01569 D55 1.81976 -0.00009 0.00000 0.05753 0.05749 1.87725 D56 -0.02811 0.00001 0.00000 0.00044 0.00009 -0.02802 D57 -3.13219 0.00000 0.00000 0.00201 0.00176 -3.13044 D58 -1.32485 -0.00010 0.00000 0.05606 0.05633 -1.26853 D59 3.11046 0.00001 0.00000 -0.00103 -0.00108 3.10939 D60 0.00638 0.00000 0.00000 0.00055 0.00059 0.00697 D61 -1.05523 0.00009 0.00000 -0.02121 -0.02053 -1.07576 D62 1.09775 0.00004 0.00000 -0.02062 -0.02010 1.07765 D63 3.10743 0.00005 0.00000 -0.02074 -0.02036 3.08707 D64 0.40524 0.00001 0.00000 0.00015 0.00039 0.40563 D65 2.55821 -0.00004 0.00000 0.00075 0.00083 2.55904 D66 -1.71529 -0.00003 0.00000 0.00063 0.00057 -1.71472 D67 -2.77152 0.00002 0.00000 -0.00131 -0.00116 -2.77268 D68 -0.61854 -0.00003 0.00000 -0.00071 -0.00072 -0.61927 D69 1.39114 -0.00001 0.00000 -0.00083 -0.00098 1.39016 D70 -0.56188 0.00000 0.00000 -0.00112 -0.00119 -0.56307 D71 1.55185 -0.00003 0.00000 -0.00128 -0.00140 1.55045 D72 -2.71602 0.00002 0.00000 -0.00097 -0.00122 -2.71724 D73 -2.72482 0.00002 0.00000 -0.00164 -0.00108 -2.72590 D74 -0.61109 -0.00002 0.00000 -0.00180 -0.00129 -0.61238 D75 1.40422 0.00004 0.00000 -0.00148 -0.00111 1.40311 D76 1.54226 0.00001 0.00000 -0.00136 -0.00118 1.54108 D77 -2.62719 -0.00002 0.00000 -0.00152 -0.00140 -2.62859 D78 -0.61188 0.00003 0.00000 -0.00120 -0.00122 -0.61309 D79 -0.71269 -0.00002 0.00000 0.03668 0.03657 -0.67612 D80 1.47982 -0.00005 0.00000 0.03676 0.03653 1.51635 D81 -2.74548 -0.00003 0.00000 0.03650 0.03661 -2.70887 D82 1.46929 0.00002 0.00000 -0.01636 -0.01676 1.45253 D83 1.58415 -0.00002 0.00000 -0.01364 -0.01435 1.56980 D84 0.39919 0.00002 0.00000 0.00166 0.00155 0.40074 D85 -2.76681 -0.00002 0.00000 0.00156 0.00109 -2.76572 D86 -0.65850 0.00004 0.00000 -0.01642 -0.01635 -0.67485 D87 -0.54364 0.00000 0.00000 -0.01370 -0.01394 -0.55758 D88 -1.72860 0.00004 0.00000 0.00160 0.00196 -1.72664 D89 1.38859 0.00000 0.00000 0.00150 0.00150 1.39009 D90 -2.66824 0.00005 0.00000 -0.01696 -0.01693 -2.68517 D91 -2.55338 0.00001 0.00000 -0.01423 -0.01452 -2.56790 D92 2.54484 0.00005 0.00000 0.00107 0.00139 2.54623 D93 -0.62115 0.00001 0.00000 0.00096 0.00092 -0.62023 D94 -1.75247 0.00018 0.00000 0.01624 0.01674 -1.73573 D95 0.41609 0.00003 0.00000 0.01600 0.01650 0.43258 D96 2.47616 0.00004 0.00000 0.01648 0.01691 2.49307 Item Value Threshold Converged? Maximum Force 0.000941 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.190628 0.001800 NO RMS Displacement 0.037165 0.001200 NO Predicted change in Energy= 1.823857D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.931023 -0.061598 -0.433778 2 6 0 1.786718 0.595644 0.035003 3 6 0 1.714412 -0.627966 -0.520320 4 1 0 4.573575 -0.462139 0.360463 5 1 0 1.091665 1.313191 0.421491 6 1 0 0.937737 -1.317681 -0.771812 7 1 0 4.439418 0.316286 -1.329848 8 8 0 2.996134 -1.103777 -0.840062 9 8 0 3.123341 1.015522 0.126391 10 6 0 -1.392771 0.687669 1.386816 11 6 0 -1.266847 -0.759465 1.197670 12 6 0 -1.994897 -1.393459 0.264535 13 6 0 -2.987485 -0.667601 -0.596292 14 6 0 -2.698854 0.839420 -0.725345 15 6 0 -2.069844 1.435710 0.501618 16 1 0 -0.925550 1.111791 2.272737 17 1 0 -0.566790 -1.282239 1.845684 18 1 0 -1.931232 -2.467407 0.107125 19 1 0 -3.032283 -1.122914 -1.604203 20 1 0 -2.017276 1.016824 -1.586390 21 1 0 -2.179439 2.512095 0.609942 22 1 0 -3.638643 1.372324 -0.970808 23 1 0 -3.997094 -0.816203 -0.152930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291237 0.000000 3 C 2.289460 1.345672 0.000000 4 H 1.097326 2.998566 2.996346 0.000000 5 H 3.268560 1.071142 2.245642 3.908864 0.000000 6 H 3.263706 2.243330 1.068728 3.902989 2.892949 7 H 1.097361 2.996277 2.995431 1.865768 3.907487 8 O 1.457813 2.261959 1.404081 2.083574 3.325696 9 O 1.458194 1.403998 2.259285 2.083615 2.074463 10 C 5.676156 3.456156 3.875906 6.162203 2.737801 11 C 5.492403 3.537283 3.443354 5.907609 3.234336 12 C 6.113757 4.278998 3.867939 6.634862 4.108217 13 C 6.946899 4.978688 4.702677 7.624121 4.647459 14 C 6.697173 4.556086 4.655338 7.467347 3.988449 15 C 6.255182 3.974482 4.429865 6.910627 3.164896 16 H 5.682285 3.553907 4.218687 6.031121 2.745328 17 H 5.188086 3.513404 3.351109 5.413114 3.393384 18 H 6.359759 4.817742 4.131338 6.811593 4.850737 19 H 7.140302 5.372449 4.893964 7.883249 5.200479 20 H 6.154167 4.156523 4.215131 7.029714 3.712807 21 H 6.712004 4.442267 5.128308 7.383190 3.488983 22 H 7.722977 5.572201 5.732303 8.519276 4.931308 23 H 7.968899 5.956602 5.726405 8.593329 5.546147 6 7 8 9 10 6 H 0.000000 7 H 3.904231 0.000000 8 O 2.070607 2.083155 0.000000 9 O 3.320764 2.083656 2.332733 0.000000 10 C 3.756643 6.444580 5.237438 4.700152 0.000000 11 C 3.008431 6.333012 4.737500 4.855097 1.464864 12 C 3.111286 6.845853 5.120005 5.658501 2.439910 13 C 3.982559 7.527617 6.004446 6.379448 2.883156 14 C 4.228479 7.182898 6.018477 5.886801 2.487993 15 C 4.271806 6.854040 5.823507 5.223650 1.342225 16 H 4.317806 6.511092 5.475205 4.583621 1.087673 17 H 3.019295 6.140147 4.465368 4.674691 2.184797 18 H 3.213314 7.099227 5.199576 6.138393 3.447035 19 H 4.061017 7.613992 6.076684 6.742371 3.861658 20 H 3.852992 6.499651 5.494382 5.418446 3.055864 21 H 5.127690 7.238344 6.477931 5.531096 2.133286 22 H 5.312153 8.154703 7.082968 6.859706 3.327324 23 H 4.998705 8.593160 7.032787 7.357570 3.378601 11 12 13 14 15 11 C 0.000000 12 C 1.342664 0.000000 13 C 2.487435 1.501041 0.000000 14 C 2.881851 2.541882 1.539829 0.000000 15 C 2.438870 2.840074 2.543893 1.502217 0.000000 16 H 2.184914 3.384177 3.955900 3.493894 2.133353 17 H 1.087793 2.133516 3.492962 3.956933 3.384217 18 H 2.132548 1.087288 2.202218 3.495333 3.925450 19 H 3.331569 2.154425 1.106888 2.175849 3.450700 20 H 3.386641 3.039060 2.181487 1.112394 2.130261 21 H 3.446933 3.925138 3.495483 2.202413 1.087358 22 H 3.856454 3.446379 2.173836 1.107899 2.152484 23 H 3.046570 2.125157 1.112638 2.180407 3.035431 16 17 18 19 20 16 H 0.000000 17 H 2.458142 0.000000 18 H 4.302549 2.507770 0.000000 19 H 4.945998 4.243319 2.438979 0.000000 20 H 4.011702 4.378211 3.874953 2.368339 0.000000 21 H 2.509577 4.304028 5.010975 4.340860 2.661956 22 H 4.236666 4.941215 4.338286 2.644820 1.770354 23 H 4.362959 3.997328 2.657421 1.769499 3.055237 21 22 23 21 H 0.000000 22 H 2.434569 0.000000 23 H 3.868257 2.363697 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.809171 -0.039160 -0.143545 2 6 0 1.624221 0.644751 -0.053971 3 6 0 1.615869 -0.694191 -0.188121 4 1 0 4.396976 -0.137075 0.777879 5 1 0 0.889293 1.419054 0.033676 6 1 0 0.872816 -1.459508 -0.254005 7 1 0 4.376937 0.052086 -1.078168 8 8 0 2.926350 -1.194165 -0.252217 9 8 0 2.942432 1.126457 -0.015368 10 6 0 -1.649373 1.034258 0.983761 11 6 0 -1.483746 -0.390637 1.280525 12 6 0 -2.127861 -1.319769 0.556249 13 6 0 -3.065421 -0.949772 -0.556049 14 6 0 -2.794790 0.446854 -1.145343 15 6 0 -2.270924 1.430433 -0.137974 16 1 0 -1.257995 1.738903 1.714056 17 1 0 -0.825393 -0.648737 2.107114 18 1 0 -2.033356 -2.383904 0.758437 19 1 0 -3.025884 -1.705641 -1.363700 20 1 0 -2.053432 0.366747 -1.970807 21 1 0 -2.407559 2.479244 -0.390314 22 1 0 -3.722721 0.833729 -1.610869 23 1 0 -4.102807 -0.989842 -0.155812 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2328603 0.4742091 0.4423231 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 341.7662670338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.011618 -0.001199 -0.002735 Ang= -1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590594707526E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 0.9984 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 -0.000064809 0.000095285 0.000002010 2 6 0.000043297 -0.000869742 -0.000128148 3 6 -0.000383324 0.000737941 0.000420268 4 1 -0.000000500 0.000023771 0.000025713 5 1 0.000672618 -0.000506459 -0.000355393 6 1 -0.000155308 -0.000033470 -0.000094156 7 1 0.000034740 0.000024897 -0.000001128 8 8 -0.000259845 -0.000009907 0.000057304 9 8 -0.000210862 0.000532313 0.000061392 10 6 0.000072177 -0.000120600 -0.000029108 11 6 -0.000135661 -0.000139422 -0.000180194 12 6 0.000470631 0.000035679 0.000465137 13 6 -0.000109052 -0.000101879 0.000301039 14 6 0.000225242 0.000578862 -0.000171035 15 6 -0.000324148 -0.000213150 -0.000443409 16 1 -0.000014987 -0.000037553 0.000003005 17 1 0.000007105 -0.000009747 0.000000625 18 1 -0.000003539 0.000000859 -0.000006449 19 1 0.000108166 -0.000092189 -0.000252887 20 1 -0.000032948 0.000051856 0.000275711 21 1 0.000047802 -0.000048179 0.000054481 22 1 0.000042611 0.000112690 -0.000033207 23 1 -0.000029406 -0.000011855 0.000028430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869742 RMS 0.000256140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000795527 RMS 0.000133565 Search for a saddle point. Step number 136 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 115 116 118 119 125 127 128 129 133 134 135 136 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00003 0.00000 0.00002 0.00066 0.00098 Eigenvalues --- 0.00514 0.00586 0.00727 0.00888 0.01014 Eigenvalues --- 0.01317 0.01495 0.01585 0.01616 0.01867 Eigenvalues --- 0.02142 0.02273 0.02442 0.02627 0.02879 Eigenvalues --- 0.03045 0.03409 0.03851 0.03960 0.04580 Eigenvalues --- 0.04835 0.05527 0.05628 0.05673 0.05806 Eigenvalues --- 0.06425 0.07262 0.08498 0.08654 0.08887 Eigenvalues --- 0.09970 0.10196 0.11314 0.12994 0.18308 Eigenvalues --- 0.20508 0.21578 0.22461 0.22904 0.23604 Eigenvalues --- 0.23918 0.25081 0.25325 0.26221 0.26481 Eigenvalues --- 0.26609 0.27600 0.28410 0.29219 0.30186 Eigenvalues --- 0.31708 0.32241 0.32702 0.39252 0.42134 Eigenvalues --- 0.57923 0.59092 0.67745 Eigenvectors required to have negative eigenvalues: R14 R13 R12 R8 A29 1 -0.68386 -0.27860 -0.27488 -0.25273 -0.15847 R11 D55 D58 A15 D37 1 -0.14585 -0.14363 -0.14277 -0.13750 0.13200 RFO step: Lambda0=1.400563907D-04 Lambda=-1.10158213D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.372 Iteration 1 RMS(Cart)= 0.03686237 RMS(Int)= 0.00245262 Iteration 2 RMS(Cart)= 0.00219791 RMS(Int)= 0.00049167 Iteration 3 RMS(Cart)= 0.00000778 RMS(Int)= 0.00049164 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07365 0.00001 0.00000 0.00004 0.00004 2.07368 R2 2.07371 0.00003 0.00000 -0.00002 -0.00002 2.07370 R3 2.75487 0.00016 0.00000 0.00073 0.00088 2.75575 R4 2.75559 -0.00012 0.00000 0.00028 0.00045 2.75604 R5 2.54295 -0.00080 0.00000 -0.00057 -0.00038 2.54257 R6 2.02417 -0.00069 0.00000 -0.00158 -0.00064 2.02352 R7 2.65317 -0.00017 0.00000 -0.00063 -0.00069 2.65249 R8 7.51068 -0.00020 0.00000 0.08791 0.08710 7.59778 R9 2.01960 -0.00001 0.00000 0.00071 0.00099 2.02060 R10 2.65333 -0.00017 0.00000 0.00039 0.00030 2.65363 R11 5.98079 0.00023 0.00000 0.03608 0.03706 6.01784 R12 7.01619 -0.00009 0.00000 -0.01172 -0.01162 7.00457 R13 5.87948 -0.00020 0.00000 0.06902 0.06901 5.94849 R14 7.67421 -0.00009 0.00000 0.23390 0.23371 7.90792 R15 2.76819 -0.00011 0.00000 0.00016 -0.00006 2.76814 R16 2.53644 0.00014 0.00000 0.00044 0.00031 2.53675 R17 2.05540 -0.00002 0.00000 0.00000 0.00000 2.05540 R18 2.53727 -0.00040 0.00000 -0.00033 -0.00042 2.53685 R19 2.05563 0.00001 0.00000 -0.00003 -0.00003 2.05560 R20 2.83656 0.00024 0.00000 0.00159 0.00193 2.83849 R21 2.05468 0.00000 0.00000 -0.00009 -0.00009 2.05459 R22 2.90986 0.00035 0.00000 -0.00011 -0.00047 2.90938 R23 2.09172 0.00028 0.00000 0.00140 0.00138 2.09310 R24 2.10258 0.00004 0.00000 -0.00004 -0.00004 2.10255 R25 2.83878 -0.00039 0.00000 -0.00211 -0.00210 2.83668 R26 2.10212 -0.00023 0.00000 -0.00184 -0.00233 2.09979 R27 2.09363 0.00003 0.00000 0.00000 0.00000 2.09363 R28 2.05481 -0.00005 0.00000 0.00001 0.00001 2.05482 A1 2.03246 -0.00001 0.00000 -0.00002 -0.00002 2.03244 A2 1.89261 0.00003 0.00000 -0.00051 -0.00060 1.89201 A3 1.89222 -0.00003 0.00000 -0.00009 -0.00014 1.89208 A4 1.89200 0.00004 0.00000 0.00040 0.00043 1.89243 A5 1.89224 0.00001 0.00000 -0.00006 -0.00008 1.89216 A6 1.85451 -0.00004 0.00000 0.00031 0.00046 1.85497 A7 2.37916 -0.00010 0.00000 0.00017 0.00003 2.37920 A8 1.92831 0.00052 0.00000 0.00249 0.00249 1.93080 A9 1.76043 -0.00006 0.00000 0.03580 0.03496 1.79540 A10 1.97570 -0.00042 0.00000 -0.00264 -0.00251 1.97319 A11 2.59234 -0.00046 0.00000 -0.03966 -0.03903 2.55331 A12 2.37890 0.00021 0.00000 0.00215 0.00121 2.38011 A13 1.93164 -0.00017 0.00000 -0.00169 -0.00154 1.93010 A14 1.97264 -0.00004 0.00000 -0.00046 0.00034 1.97297 A15 1.86999 0.00017 0.00000 0.05352 0.05254 1.92253 A16 0.60995 -0.00007 0.00000 0.00004 -0.00012 0.60982 A17 2.24252 -0.00011 0.00000 -0.01442 -0.01620 2.22632 A18 2.38580 -0.00007 0.00000 -0.07336 -0.07260 2.31320 A19 0.55097 0.00008 0.00000 -0.02377 -0.02372 0.52726 A20 1.85426 0.00001 0.00000 0.00037 0.00019 1.85446 A21 1.85605 -0.00031 0.00000 -0.00148 -0.00159 1.85446 A22 2.10456 0.00010 0.00000 0.00025 0.00016 2.10472 A23 2.04144 -0.00008 0.00000 -0.00017 -0.00013 2.04131 A24 2.13713 -0.00002 0.00000 -0.00008 -0.00004 2.13709 A25 2.10552 -0.00005 0.00000 -0.00102 -0.00082 2.10470 A26 2.04111 0.00003 0.00000 0.00028 0.00018 2.04129 A27 2.13655 0.00002 0.00000 0.00074 0.00064 2.13719 A28 1.27541 -0.00003 0.00000 -0.02073 -0.02115 1.25425 A29 2.00479 -0.00008 0.00000 0.06727 0.06729 2.07208 A30 1.49136 0.00007 0.00000 -0.04177 -0.04110 1.45025 A31 2.12798 0.00002 0.00000 -0.00041 -0.00030 2.12768 A32 2.13562 -0.00001 0.00000 -0.00082 -0.00176 2.13386 A33 2.01898 -0.00001 0.00000 0.00126 0.00209 2.02107 A34 1.97946 0.00001 0.00000 0.00018 -0.00030 1.97916 A35 1.92843 0.00002 0.00000 0.00115 0.00168 1.93011 A36 1.88276 -0.00003 0.00000 -0.00082 -0.00097 1.88179 A37 1.91118 -0.00007 0.00000 -0.00227 -0.00272 1.90846 A38 1.91155 0.00004 0.00000 0.00061 0.00111 1.91266 A39 1.84542 0.00002 0.00000 0.00127 0.00136 1.84678 A40 1.98069 -0.00017 0.00000 -0.00168 -0.00108 1.97961 A41 1.91325 0.00005 0.00000 0.00020 -0.00039 1.91286 A42 1.90744 0.00013 0.00000 0.00182 0.00190 1.90934 A43 1.88847 0.00004 0.00000 -0.00048 -0.00064 1.88783 A44 1.92327 0.00001 0.00000 0.00060 0.00046 1.92372 A45 1.84578 -0.00004 0.00000 -0.00039 -0.00022 1.84556 A46 1.01238 -0.00001 0.00000 -0.01426 -0.01412 0.99826 A47 1.79929 0.00006 0.00000 -0.00271 -0.00321 1.79608 A48 1.89518 -0.00006 0.00000 0.01443 0.01469 1.90988 A49 1.03703 -0.00002 0.00000 -0.01023 -0.01034 1.02669 A50 1.96300 -0.00002 0.00000 -0.01551 -0.01572 1.94729 A51 1.71280 0.00002 0.00000 0.02160 0.02191 1.73470 A52 2.12782 0.00007 0.00000 0.00079 0.00062 2.12843 A53 2.13747 -0.00005 0.00000 -0.00209 -0.00186 2.13561 A54 2.01761 -0.00002 0.00000 0.00126 0.00119 2.01881 A55 1.36282 -0.00005 0.00000 -0.01147 -0.01272 1.35010 A56 1.67819 0.00005 0.00000 0.00620 0.00641 1.68460 D1 2.03152 -0.00003 0.00000 -0.00017 -0.00016 2.03136 D2 -2.03011 0.00001 0.00000 -0.00027 -0.00030 -2.03041 D3 0.00057 0.00001 0.00000 0.00002 0.00006 0.00063 D4 -2.03365 0.00000 0.00000 0.00100 0.00092 -2.03273 D5 2.02810 0.00003 0.00000 0.00113 0.00109 2.02919 D6 -0.00243 0.00000 0.00000 0.00053 0.00039 -0.00203 D7 -0.00100 -0.00003 0.00000 -0.00061 -0.00186 -0.00286 D8 -3.13866 -0.00001 0.00000 -0.00234 -0.00319 3.14134 D9 3.13435 -0.00001 0.00000 0.00270 0.00213 3.13648 D10 -0.00330 0.00002 0.00000 0.00096 0.00079 -0.00250 D11 -0.05604 -0.00005 0.00000 -0.01496 -0.01589 -0.07193 D12 3.08949 -0.00003 0.00000 -0.01670 -0.01722 3.07227 D13 -0.57490 -0.00004 0.00000 -0.05337 -0.05477 -0.62967 D14 2.57304 -0.00006 0.00000 -0.05675 -0.05884 2.51421 D15 0.00354 -0.00001 0.00000 -0.00092 -0.00073 0.00281 D16 3.14044 0.00001 0.00000 0.00158 0.00227 -3.14047 D17 -3.04616 0.00002 0.00000 0.02580 0.02494 -3.02122 D18 1.44122 -0.00003 0.00000 -0.04961 -0.05032 1.39090 D19 -0.64706 -0.00009 0.00000 -0.05339 -0.05435 -0.70141 D20 -2.79572 -0.00006 0.00000 -0.06053 -0.06132 -2.85705 D21 -1.78802 -0.00003 0.00000 -0.07560 -0.07552 -1.86353 D22 2.40689 -0.00009 0.00000 -0.07938 -0.07954 2.32734 D23 0.25822 -0.00007 0.00000 -0.08652 -0.08652 0.17171 D24 -0.31242 -0.00004 0.00000 0.09971 0.09998 -0.21244 D25 0.42018 0.00001 0.00000 0.05424 0.05312 0.47330 D26 2.82517 -0.00006 0.00000 0.10147 0.10133 2.92650 D27 -2.72542 -0.00002 0.00000 0.05600 0.05447 -2.67095 D28 0.00162 -0.00002 0.00000 -0.00059 -0.00052 0.00111 D29 -3.13701 0.00000 0.00000 -0.00190 -0.00152 -3.13853 D30 2.27037 0.00009 0.00000 0.01298 0.01321 2.28358 D31 0.26604 0.00000 0.00000 0.00678 0.00680 0.27284 D32 -1.86512 0.00002 0.00000 -0.00053 -0.00032 -1.86544 D33 2.17335 0.00003 0.00000 -0.01510 -0.01486 2.15849 D34 -0.33629 0.00001 0.00000 -0.01122 -0.01142 -0.34771 D35 -0.42842 -0.00001 0.00000 -0.10607 -0.10547 -0.53389 D36 1.62962 0.00002 0.00000 -0.12070 -0.12066 1.50895 D37 -2.62470 0.00002 0.00000 -0.12984 -0.13034 -2.75504 D38 -2.50207 -0.00003 0.00000 0.01387 0.01381 -2.48826 D39 -0.44404 -0.00001 0.00000 -0.00076 -0.00138 -0.44542 D40 1.58483 0.00000 0.00000 -0.00990 -0.01106 1.57378 D41 -1.00653 0.00005 0.00000 -0.07998 -0.07978 -1.08631 D42 0.57067 0.00001 0.00000 -0.01750 -0.01782 0.55285 D43 -0.18573 -0.00003 0.00000 -0.00004 0.00029 -0.18544 D44 2.95982 -0.00005 0.00000 -0.00059 -0.00069 2.95914 D45 2.94466 -0.00003 0.00000 -0.00056 -0.00001 2.94465 D46 -0.19297 -0.00004 0.00000 -0.00110 -0.00098 -0.19395 D47 -1.51899 -0.00004 0.00000 0.01192 0.01261 -1.50638 D48 -1.74913 0.00006 0.00000 0.02390 0.02439 -1.72474 D49 -0.02272 -0.00002 0.00000 -0.00186 -0.00176 -0.02448 D50 -3.13773 0.00001 0.00000 0.00019 0.00046 -3.13727 D51 1.63443 -0.00005 0.00000 0.01247 0.01292 1.64735 D52 1.40429 0.00005 0.00000 0.02444 0.02471 1.42900 D53 3.13071 -0.00003 0.00000 -0.00132 -0.00145 3.12926 D54 0.01569 0.00000 0.00000 0.00074 0.00078 0.01647 D55 1.87725 -0.00010 0.00000 0.06780 0.06733 1.94458 D56 -0.02802 0.00001 0.00000 -0.00034 -0.00071 -0.02873 D57 -3.13044 -0.00003 0.00000 -0.00128 -0.00178 -3.13222 D58 -1.26853 -0.00009 0.00000 0.06838 0.06836 -1.20017 D59 3.10939 0.00002 0.00000 0.00024 0.00032 3.10971 D60 0.00697 -0.00001 0.00000 -0.00071 -0.00075 0.00622 D61 -1.07576 0.00008 0.00000 -0.01075 -0.00994 -1.08570 D62 1.07765 0.00002 0.00000 -0.01273 -0.01245 1.06520 D63 3.08707 0.00004 0.00000 -0.01107 -0.01047 3.07660 D64 0.40563 0.00001 0.00000 0.00251 0.00243 0.40806 D65 2.55904 -0.00005 0.00000 0.00053 -0.00008 2.55896 D66 -1.71472 -0.00003 0.00000 0.00220 0.00190 -1.71282 D67 -2.77268 0.00005 0.00000 0.00335 0.00336 -2.76932 D68 -0.61927 -0.00002 0.00000 0.00138 0.00085 -0.61842 D69 1.39016 0.00000 0.00000 0.00304 0.00283 1.39298 D70 -0.56307 0.00001 0.00000 -0.00374 -0.00341 -0.56648 D71 1.55045 -0.00002 0.00000 -0.00536 -0.00525 1.54520 D72 -2.71724 0.00003 0.00000 -0.00470 -0.00467 -2.72191 D73 -2.72590 0.00002 0.00000 -0.00364 -0.00332 -2.72923 D74 -0.61238 -0.00001 0.00000 -0.00526 -0.00517 -0.61755 D75 1.40311 0.00004 0.00000 -0.00460 -0.00458 1.39852 D76 1.54108 0.00001 0.00000 -0.00423 -0.00405 1.53703 D77 -2.62859 -0.00002 0.00000 -0.00584 -0.00589 -2.63448 D78 -0.61309 0.00003 0.00000 -0.00518 -0.00531 -0.61840 D79 -0.67612 -0.00003 0.00000 0.04359 0.04322 -0.63290 D80 1.51635 -0.00005 0.00000 0.04301 0.04208 1.55843 D81 -2.70887 -0.00002 0.00000 0.04327 0.04275 -2.66612 D82 1.45253 0.00002 0.00000 -0.01482 -0.01521 1.43731 D83 1.56980 -0.00002 0.00000 -0.01615 -0.01669 1.55310 D84 0.40074 0.00000 0.00000 0.00368 0.00342 0.40416 D85 -2.76572 -0.00002 0.00000 0.00171 0.00129 -2.76442 D86 -0.67485 0.00004 0.00000 -0.01362 -0.01354 -0.68840 D87 -0.55758 0.00000 0.00000 -0.01495 -0.01503 -0.57261 D88 -1.72664 0.00002 0.00000 0.00488 0.00509 -1.72155 D89 1.39009 0.00000 0.00000 0.00291 0.00296 1.39305 D90 -2.68517 0.00007 0.00000 -0.01320 -0.01316 -2.69833 D91 -2.56790 0.00002 0.00000 -0.01453 -0.01464 -2.58254 D92 2.54623 0.00005 0.00000 0.00530 0.00547 2.55170 D93 -0.62023 0.00002 0.00000 0.00333 0.00335 -0.61688 D94 -1.73573 0.00019 0.00000 0.02017 0.02027 -1.71546 D95 0.43258 0.00003 0.00000 0.01790 0.01825 0.45083 D96 2.49307 0.00003 0.00000 0.01815 0.01835 2.51142 Item Value Threshold Converged? Maximum Force 0.000796 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.192803 0.001800 NO RMS Displacement 0.037910 0.001200 NO Predicted change in Energy= 9.592859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.956347 -0.041007 -0.444626 2 6 0 1.797440 0.557551 0.028577 3 6 0 1.760731 -0.691646 -0.469870 4 1 0 4.624328 -0.381584 0.356607 5 1 0 1.082985 1.267794 0.391520 6 1 0 1.006015 -1.419708 -0.678762 7 1 0 4.437848 0.313781 -1.364662 8 8 0 3.054733 -1.134427 -0.788295 9 8 0 3.117821 1.031052 0.079386 10 6 0 -1.406311 0.688786 1.384232 11 6 0 -1.272945 -0.755206 1.177250 12 6 0 -2.003974 -1.381644 0.241665 13 6 0 -3.007848 -0.650114 -0.602906 14 6 0 -2.726669 0.859256 -0.717102 15 6 0 -2.094376 1.443180 0.512757 16 1 0 -0.935468 1.105251 2.271866 17 1 0 -0.564608 -1.281223 1.813504 18 1 0 -1.933021 -2.453040 0.070879 19 1 0 -3.058823 -1.091654 -1.617433 20 1 0 -2.049636 1.048205 -1.577686 21 1 0 -2.208197 2.517513 0.636094 22 1 0 -3.668824 1.392226 -0.953171 23 1 0 -4.012529 -0.809313 -0.152136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289776 0.000000 3 C 2.290131 1.345471 0.000000 4 H 1.097345 2.996810 2.996563 0.000000 5 H 3.266238 1.070803 2.245159 3.906761 0.000000 6 H 3.264980 2.244156 1.069254 3.904085 2.893803 7 H 1.097353 2.995379 2.996413 1.865764 3.905051 8 O 1.458281 2.260720 1.404241 2.083555 3.324218 9 O 1.458433 1.403635 2.260767 2.083736 2.072205 10 C 5.712742 3.481242 3.920898 6.210500 2.741773 11 C 5.521419 3.531295 3.452569 5.965809 3.203171 12 C 6.147661 4.272778 3.892991 6.704306 4.070786 13 C 6.992573 4.994799 4.770615 7.696940 4.626248 14 C 6.748883 4.595066 4.754280 7.531912 3.988660 15 C 6.303225 4.020572 4.514962 6.963844 3.184506 16 H 5.711663 3.577863 4.244460 6.065495 2.763381 17 H 5.203491 3.485157 3.311887 5.464151 3.351729 18 H 6.385006 4.793932 4.127798 6.882688 4.800386 19 H 7.189711 5.386327 4.970412 7.964411 5.172761 20 H 6.208224 4.197716 4.332809 7.094193 3.706657 21 H 6.761331 4.500629 5.222475 7.427400 3.528951 22 H 7.775346 5.616097 5.835766 8.581275 4.939976 23 H 8.011170 5.971325 5.783194 8.662394 5.529394 6 7 8 9 10 6 H 0.000000 7 H 3.905498 0.000000 8 O 2.071383 2.083869 0.000000 9 O 3.322760 2.083800 2.333699 0.000000 10 C 3.810643 6.469253 5.286293 4.720968 0.000000 11 C 3.013304 6.341704 4.768226 4.865681 1.464834 12 C 3.147804 6.852140 5.168409 5.663941 2.439127 13 C 4.087680 7.546373 6.084720 6.388714 2.882063 14 C 4.373566 7.214373 6.115918 5.901014 2.487571 15 C 4.385005 6.889861 5.903399 5.246394 1.342390 16 H 4.341771 6.536305 5.504766 4.608864 1.087672 17 H 2.949139 6.137535 4.459880 4.681245 2.184873 18 H 3.204320 7.092534 5.230163 6.135957 3.445778 19 H 4.184690 7.631461 6.169673 6.748037 3.861445 20 H 4.029350 6.532396 5.607281 5.426674 3.052214 21 H 5.249925 7.282127 6.562316 5.557514 2.132364 22 H 5.462270 8.188436 7.184523 6.874239 3.328249 23 H 5.082884 8.610484 7.103281 7.367662 3.375959 11 12 13 14 15 11 C 0.000000 12 C 1.342441 0.000000 13 C 2.487948 1.502065 0.000000 14 C 2.882425 2.542274 1.539578 0.000000 15 C 2.439098 2.839242 2.541853 1.501105 0.000000 16 H 2.184805 3.383499 3.954791 3.493257 2.133477 17 H 1.087775 2.133668 3.493817 3.957288 3.384450 18 H 2.131290 1.087240 2.204492 3.496012 3.924516 19 H 3.333589 2.157092 1.107620 2.174161 3.448660 20 H 3.383077 3.035834 2.180058 1.111162 2.127901 21 H 3.446482 3.924374 3.494056 2.202219 1.087363 22 H 3.858807 3.448726 2.175024 1.107899 2.151843 23 H 3.045573 2.125309 1.112619 2.180997 3.032346 16 17 18 19 20 16 H 0.000000 17 H 2.458229 0.000000 18 H 4.301266 2.506481 0.000000 19 H 4.945874 4.245983 2.443604 0.000000 20 H 4.007951 4.373981 3.871703 2.366228 0.000000 21 H 2.508002 4.303263 5.010149 4.339129 2.661735 22 H 4.237269 4.943478 4.341401 2.642538 1.769220 23 H 4.360005 3.996824 2.660063 1.770980 3.055407 21 22 23 21 H 0.000000 22 H 2.434227 0.000000 23 H 3.865837 2.367818 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.831034 0.005781 -0.172021 2 6 0 1.629171 0.619356 -0.036367 3 6 0 1.659638 -0.721495 -0.143521 4 1 0 4.445627 -0.053906 0.735105 5 1 0 0.872857 1.372052 0.053388 6 1 0 0.940250 -1.511933 -0.175041 7 1 0 4.370897 0.095762 -1.123144 8 8 0 2.983993 -1.179704 -0.233091 9 8 0 2.930362 1.145697 -0.043922 10 6 0 -1.668679 0.999148 1.011957 11 6 0 -1.485631 -0.434387 1.251143 12 6 0 -2.129852 -1.340306 0.498522 13 6 0 -3.085490 -0.935172 -0.587213 14 6 0 -2.832967 0.485016 -1.125357 15 6 0 -2.308023 1.432393 -0.086018 16 1 0 -1.275239 1.678806 1.764485 17 1 0 -0.814087 -0.717803 2.058583 18 1 0 -2.020671 -2.410260 0.657800 19 1 0 -3.050313 -1.657203 -1.426413 20 1 0 -2.098600 0.442913 -1.958191 21 1 0 -2.456487 2.489281 -0.294120 22 1 0 -3.767515 0.882179 -1.568440 23 1 0 -4.116770 -0.999828 -0.174655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2423789 0.4675894 0.4356780 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 341.1645067953 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.011192 -0.000483 -0.002444 Ang= -1.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590340747482E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9984 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 -0.000036625 -0.000024155 0.000025936 2 6 -0.000432692 -0.000321654 -0.000004764 3 6 -0.000146508 0.000558253 0.000288835 4 1 0.000005222 0.000022300 0.000008019 5 1 0.000307367 -0.000392641 -0.000183560 6 1 0.000136349 0.000228948 -0.000034121 7 1 -0.000015801 -0.000021814 -0.000007926 8 8 -0.000076480 0.000071900 0.000055399 9 8 -0.000112593 -0.000113133 -0.000178687 10 6 0.000050931 -0.000086782 0.000029168 11 6 0.000031022 0.000156990 -0.000123409 12 6 0.000093294 0.000085435 -0.000103491 13 6 0.000134181 -0.000671727 0.000244037 14 6 -0.000214195 0.000398661 -0.000013743 15 6 0.000209461 0.000127233 0.000336381 16 1 -0.000026646 -0.000013893 -0.000012696 17 1 -0.000061188 -0.000008446 0.000031450 18 1 -0.000242148 0.000027365 -0.000173803 19 1 0.000142122 -0.000220587 0.000225480 20 1 0.000347667 0.000166209 -0.000332064 21 1 -0.000041388 0.000024474 0.000006669 22 1 -0.000049426 -0.000017771 -0.000019319 23 1 -0.000001924 0.000024835 -0.000063791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671727 RMS 0.000194371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000652612 RMS 0.000106864 Search for a saddle point. Step number 137 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 129 136 137 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00012 0.00004 0.00011 0.00063 0.00109 Eigenvalues --- 0.00509 0.00584 0.00724 0.00887 0.01010 Eigenvalues --- 0.01313 0.01487 0.01587 0.01609 0.01852 Eigenvalues --- 0.02146 0.02272 0.02435 0.02624 0.02860 Eigenvalues --- 0.03030 0.03373 0.03840 0.03945 0.04583 Eigenvalues --- 0.04753 0.05469 0.05608 0.05672 0.05793 Eigenvalues --- 0.06359 0.07260 0.08495 0.08592 0.08884 Eigenvalues --- 0.09965 0.10194 0.11293 0.12873 0.18134 Eigenvalues --- 0.20499 0.21538 0.22444 0.22860 0.23566 Eigenvalues --- 0.23913 0.25079 0.25314 0.26214 0.26474 Eigenvalues --- 0.26610 0.27595 0.28396 0.29183 0.30095 Eigenvalues --- 0.31602 0.32217 0.32686 0.39203 0.42134 Eigenvalues --- 0.57858 0.59055 0.67708 Eigenvectors required to have negative eigenvalues: R14 R13 R12 R8 A15 1 0.65422 0.31335 0.22379 0.19683 0.16344 D25 D27 A29 D17 D55 1 -0.15789 -0.15569 0.14907 -0.14730 0.13896 RFO step: Lambda0=9.988062375D-05 Lambda=-6.36515456D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.03932908 RMS(Int)= 0.00131395 Iteration 2 RMS(Cart)= 0.00136844 RMS(Int)= 0.00069342 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00069342 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07368 0.00000 0.00000 0.00001 0.00001 2.07369 R2 2.07370 -0.00001 0.00000 0.00006 0.00006 2.07376 R3 2.75575 -0.00015 0.00000 -0.00101 -0.00105 2.75470 R4 2.75604 -0.00012 0.00000 -0.00085 -0.00093 2.75511 R5 2.54257 -0.00065 0.00000 0.00086 0.00139 2.54396 R6 2.02352 -0.00042 0.00000 0.00156 0.00323 2.02675 R7 2.65249 -0.00011 0.00000 0.00033 0.00033 2.65281 R8 7.59778 -0.00021 0.00000 0.01316 0.01107 7.60885 R9 2.02060 -0.00029 0.00000 -0.00057 0.00033 2.02093 R10 2.65363 -0.00009 0.00000 0.00051 0.00057 2.65420 R11 6.01784 0.00008 0.00000 -0.06712 -0.06589 5.95195 R12 7.00457 -0.00007 0.00000 -0.12104 -0.12120 6.88337 R13 5.94849 -0.00002 0.00000 0.09895 0.09962 6.04810 R14 7.90792 -0.00019 0.00000 0.18263 0.18319 8.09111 R15 2.76814 -0.00008 0.00000 0.00044 0.00063 2.76877 R16 2.53675 -0.00002 0.00000 -0.00002 0.00008 2.53683 R17 2.05540 -0.00003 0.00000 0.00016 0.00016 2.05556 R18 2.53685 0.00001 0.00000 0.00044 0.00047 2.53732 R19 2.05560 -0.00002 0.00000 0.00005 0.00005 2.05565 R20 2.83849 -0.00033 0.00000 -0.00332 -0.00392 2.83457 R21 2.05459 -0.00002 0.00000 0.00003 0.00003 2.05462 R22 2.90938 0.00058 0.00000 -0.00059 -0.00137 2.90801 R23 2.09310 -0.00010 0.00000 -0.00228 -0.00331 2.08979 R24 2.10255 -0.00003 0.00000 -0.00010 -0.00010 2.10245 R25 2.83668 0.00029 0.00000 0.00049 0.00043 2.83711 R26 2.09979 0.00044 0.00000 0.00073 0.00085 2.10064 R27 2.09363 0.00004 0.00000 -0.00009 -0.00009 2.09353 R28 2.05482 0.00003 0.00000 0.00001 0.00001 2.05483 A1 2.03244 0.00000 0.00000 -0.00004 -0.00004 2.03240 A2 1.89201 0.00006 0.00000 0.00024 0.00013 1.89214 A3 1.89208 0.00001 0.00000 0.00018 0.00031 1.89239 A4 1.89243 0.00000 0.00000 0.00026 0.00036 1.89280 A5 1.89216 0.00005 0.00000 -0.00001 -0.00014 1.89201 A6 1.85497 -0.00014 0.00000 -0.00070 -0.00070 1.85427 A7 2.37920 0.00003 0.00000 0.00182 0.00191 2.38110 A8 1.93080 0.00001 0.00000 -0.00151 -0.00148 1.92932 A9 1.79540 0.00003 0.00000 0.05499 0.05424 1.84964 A10 1.97319 -0.00004 0.00000 -0.00031 -0.00044 1.97275 A11 2.55331 -0.00004 0.00000 -0.04914 -0.04965 2.50366 A12 2.38011 0.00010 0.00000 0.00451 0.00544 2.38555 A13 1.93010 0.00010 0.00000 -0.00002 -0.00031 1.92979 A14 1.97297 -0.00020 0.00000 -0.00448 -0.00513 1.96784 A15 1.92253 -0.00001 0.00000 0.08282 0.08328 2.00580 A16 0.60982 0.00010 0.00000 0.01125 0.01138 0.62120 A17 2.22632 0.00004 0.00000 -0.05600 -0.05722 2.16910 A18 2.31320 0.00008 0.00000 -0.07262 -0.07310 2.24010 A19 0.52726 -0.00005 0.00000 -0.01935 -0.01955 0.50770 A20 1.85446 -0.00001 0.00000 0.00067 0.00087 1.85532 A21 1.85446 0.00004 0.00000 0.00156 0.00161 1.85607 A22 2.10472 0.00000 0.00000 -0.00023 -0.00046 2.10426 A23 2.04131 0.00000 0.00000 0.00011 0.00023 2.04154 A24 2.13709 0.00000 0.00000 0.00012 0.00023 2.13732 A25 2.10470 0.00013 0.00000 0.00052 0.00048 2.10518 A26 2.04129 -0.00006 0.00000 -0.00019 -0.00017 2.04113 A27 2.13719 -0.00007 0.00000 -0.00034 -0.00032 2.13687 A28 1.25425 -0.00008 0.00000 -0.00849 -0.00912 1.24513 A29 2.07208 0.00003 0.00000 0.04953 0.04991 2.12199 A30 1.45025 0.00014 0.00000 -0.03488 -0.03418 1.41607 A31 2.12768 0.00005 0.00000 0.00055 0.00067 2.12835 A32 2.13386 0.00012 0.00000 0.00065 0.00036 2.13422 A33 2.02107 -0.00017 0.00000 -0.00122 -0.00105 2.02002 A34 1.97916 -0.00005 0.00000 0.00164 0.00159 1.98075 A35 1.93011 -0.00004 0.00000 -0.00384 -0.00440 1.92570 A36 1.88179 0.00004 0.00000 0.00082 0.00087 1.88267 A37 1.90846 0.00007 0.00000 0.00190 0.00217 1.91063 A38 1.91266 0.00002 0.00000 -0.00046 -0.00020 1.91246 A39 1.84678 -0.00003 0.00000 -0.00020 -0.00016 1.84662 A40 1.97961 -0.00009 0.00000 0.00120 0.00149 1.98110 A41 1.91286 0.00001 0.00000 -0.00084 -0.00143 1.91144 A42 1.90934 0.00005 0.00000 -0.00001 0.00031 1.90965 A43 1.88783 0.00002 0.00000 -0.00029 -0.00020 1.88763 A44 1.92372 0.00003 0.00000 -0.00032 -0.00054 1.92318 A45 1.84556 -0.00001 0.00000 0.00018 0.00026 1.84582 A46 0.99826 0.00000 0.00000 -0.01529 -0.01546 0.98280 A47 1.79608 -0.00007 0.00000 -0.00431 -0.00447 1.79161 A48 1.90988 0.00004 0.00000 0.01893 0.01903 1.92891 A49 1.02669 0.00001 0.00000 -0.00323 -0.00352 1.02317 A50 1.94729 -0.00011 0.00000 -0.02458 -0.02520 1.92209 A51 1.73470 0.00007 0.00000 0.02594 0.02676 1.76146 A52 2.12843 -0.00005 0.00000 -0.00034 -0.00046 2.12797 A53 2.13561 0.00004 0.00000 0.00180 0.00218 2.13779 A54 2.01881 0.00001 0.00000 -0.00149 -0.00175 2.01706 A55 1.35010 -0.00001 0.00000 0.00485 0.00426 1.35436 A56 1.68460 -0.00004 0.00000 0.00089 0.00066 1.68526 D1 2.03136 -0.00003 0.00000 0.00040 0.00021 2.03157 D2 -2.03041 0.00002 0.00000 0.00068 0.00049 -2.02992 D3 0.00063 0.00000 0.00000 0.00043 0.00014 0.00077 D4 -2.03273 0.00001 0.00000 -0.00052 -0.00070 -2.03342 D5 2.02919 -0.00004 0.00000 -0.00059 -0.00077 2.02842 D6 -0.00203 0.00001 0.00000 -0.00052 -0.00076 -0.00279 D7 -0.00286 -0.00003 0.00000 0.00364 0.00320 0.00034 D8 3.14134 -0.00001 0.00000 0.00257 0.00306 -3.13879 D9 3.13648 0.00000 0.00000 0.00092 -0.00094 3.13554 D10 -0.00250 0.00003 0.00000 -0.00015 -0.00108 -0.00359 D11 -0.07193 0.00000 0.00000 0.03733 0.03842 -0.03350 D12 3.07227 0.00002 0.00000 0.03626 0.03828 3.11055 D13 -0.62967 -0.00007 0.00000 -0.01366 -0.01329 -0.64296 D14 2.51421 -0.00010 0.00000 -0.01089 -0.00907 2.50513 D15 0.00281 -0.00002 0.00000 0.00043 0.00114 0.00395 D16 -3.14047 0.00000 0.00000 -0.00161 -0.00196 3.14075 D17 -3.02122 -0.00003 0.00000 -0.07403 -0.07209 -3.09332 D18 1.39090 -0.00006 0.00000 -0.04485 -0.04573 1.34517 D19 -0.70141 -0.00004 0.00000 -0.04871 -0.04977 -0.75118 D20 -2.85705 -0.00003 0.00000 -0.05411 -0.05486 -2.91191 D21 -1.86353 -0.00006 0.00000 0.02510 0.02394 -1.83960 D22 2.32734 -0.00004 0.00000 0.02125 0.01989 2.34724 D23 0.17171 -0.00003 0.00000 0.01585 0.01480 0.18651 D24 -0.21244 0.00002 0.00000 0.01714 0.01559 -0.19685 D25 0.47330 -0.00002 0.00000 -0.04444 -0.04221 0.43109 D26 2.92650 0.00000 0.00000 0.01823 0.01574 2.94224 D27 -2.67095 -0.00004 0.00000 -0.04335 -0.04206 -2.71301 D28 0.00111 -0.00002 0.00000 -0.00018 0.00056 0.00167 D29 -3.13853 0.00000 0.00000 -0.00100 0.00044 -3.13809 D30 2.28358 0.00002 0.00000 0.01936 0.01994 2.30353 D31 0.27284 0.00003 0.00000 0.00839 0.00857 0.28142 D32 -1.86544 0.00002 0.00000 0.00623 0.00694 -1.85850 D33 2.15849 -0.00002 0.00000 -0.03561 -0.03496 2.12353 D34 -0.34771 -0.00001 0.00000 -0.01436 -0.01467 -0.36237 D35 -0.53389 0.00001 0.00000 -0.05208 -0.05023 -0.58412 D36 1.50895 0.00002 0.00000 -0.05961 -0.05780 1.45115 D37 -2.75504 -0.00009 0.00000 -0.07379 -0.07270 -2.82774 D38 -2.48826 -0.00008 0.00000 0.00887 0.00841 -2.47985 D39 -0.44542 -0.00006 0.00000 0.00134 0.00084 -0.44458 D40 1.57378 -0.00018 0.00000 -0.01284 -0.01406 1.55971 D41 -1.08631 0.00012 0.00000 -0.00410 -0.00592 -1.09223 D42 0.55285 0.00003 0.00000 -0.01920 -0.01903 0.53382 D43 -0.18544 -0.00002 0.00000 0.00259 0.00286 -0.18259 D44 2.95914 0.00001 0.00000 0.00493 0.00485 2.96399 D45 2.94465 -0.00001 0.00000 0.00212 0.00269 2.94734 D46 -0.19395 0.00002 0.00000 0.00446 0.00468 -0.18927 D47 -1.50638 0.00002 0.00000 0.01383 0.01424 -1.49215 D48 -1.72474 0.00007 0.00000 0.03104 0.03212 -1.69262 D49 -0.02448 -0.00004 0.00000 -0.00230 -0.00227 -0.02674 D50 -3.13727 0.00000 0.00000 -0.00115 -0.00066 -3.13793 D51 1.64735 0.00001 0.00000 0.01432 0.01441 1.66177 D52 1.42900 0.00007 0.00000 0.03153 0.03229 1.46129 D53 3.12926 -0.00004 0.00000 -0.00181 -0.00209 3.12717 D54 0.01647 -0.00001 0.00000 -0.00066 -0.00049 0.01598 D55 1.94458 -0.00002 0.00000 0.05616 0.05590 2.00048 D56 -0.02873 -0.00001 0.00000 0.00225 0.00186 -0.02686 D57 -3.13222 0.00003 0.00000 0.00287 0.00254 -3.12968 D58 -1.20017 -0.00005 0.00000 0.05368 0.05379 -1.14638 D59 3.10971 -0.00004 0.00000 -0.00023 -0.00025 3.10946 D60 0.00622 0.00000 0.00000 0.00039 0.00044 0.00665 D61 -1.08570 0.00007 0.00000 -0.02478 -0.02399 -1.10969 D62 1.06520 0.00010 0.00000 -0.02401 -0.02334 1.04186 D63 3.07660 0.00006 0.00000 -0.02582 -0.02538 3.05122 D64 0.40806 0.00001 0.00000 -0.00653 -0.00625 0.40181 D65 2.55896 0.00003 0.00000 -0.00576 -0.00560 2.55336 D66 -1.71282 -0.00001 0.00000 -0.00758 -0.00764 -1.72046 D67 -2.76932 -0.00002 0.00000 -0.00708 -0.00686 -2.77618 D68 -0.61842 0.00000 0.00000 -0.00631 -0.00621 -0.62463 D69 1.39298 -0.00004 0.00000 -0.00812 -0.00825 1.38473 D70 -0.56648 0.00000 0.00000 0.00613 0.00604 -0.56044 D71 1.54520 -0.00004 0.00000 0.00597 0.00577 1.55097 D72 -2.72191 -0.00002 0.00000 0.00571 0.00546 -2.71645 D73 -2.72923 0.00004 0.00000 0.00852 0.00900 -2.72023 D74 -0.61755 0.00000 0.00000 0.00836 0.00872 -0.60883 D75 1.39852 0.00002 0.00000 0.00810 0.00842 1.40694 D76 1.53703 0.00003 0.00000 0.00795 0.00808 1.54511 D77 -2.63448 0.00000 0.00000 0.00779 0.00781 -2.62667 D78 -0.61840 0.00002 0.00000 0.00753 0.00750 -0.61090 D79 -0.63290 -0.00004 0.00000 0.03520 0.03500 -0.59790 D80 1.55843 -0.00008 0.00000 0.03596 0.03549 1.59392 D81 -2.66612 -0.00005 0.00000 0.03627 0.03627 -2.62985 D82 1.43731 -0.00004 0.00000 -0.02303 -0.02339 1.41392 D83 1.55310 -0.00006 0.00000 -0.01876 -0.01961 1.53349 D84 0.40416 0.00000 0.00000 -0.00243 -0.00250 0.40167 D85 -2.76442 -0.00003 0.00000 -0.00346 -0.00394 -2.76836 D86 -0.68840 0.00000 0.00000 -0.02254 -0.02241 -0.71081 D87 -0.57261 -0.00002 0.00000 -0.01827 -0.01863 -0.59124 D88 -1.72155 0.00004 0.00000 -0.00194 -0.00152 -1.72307 D89 1.39305 0.00000 0.00000 -0.00297 -0.00296 1.39009 D90 -2.69833 -0.00002 0.00000 -0.02242 -0.02233 -2.72066 D91 -2.58254 -0.00004 0.00000 -0.01815 -0.01854 -2.60109 D92 2.55170 0.00002 0.00000 -0.00182 -0.00143 2.55027 D93 -0.61688 -0.00001 0.00000 -0.00285 -0.00287 -0.61976 D94 -1.71546 0.00014 0.00000 0.02068 0.02131 -1.69415 D95 0.45083 0.00005 0.00000 0.02144 0.02212 0.47295 D96 2.51142 0.00009 0.00000 0.02101 0.02152 2.53294 Item Value Threshold Converged? Maximum Force 0.000653 0.000450 NO RMS Force 0.000107 0.000300 YES Maximum Displacement 0.188847 0.001800 NO RMS Displacement 0.039293 0.001200 NO Predicted change in Energy= 1.196787D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.965922 -0.027004 -0.412676 2 6 0 1.776053 0.522122 -0.023883 3 6 0 1.792549 -0.748449 -0.468459 4 1 0 4.621606 -0.311879 0.419848 5 1 0 1.030238 1.225342 0.291587 6 1 0 1.071326 -1.512650 -0.667232 7 1 0 4.461631 0.304405 -1.333924 8 8 0 3.108646 -1.161755 -0.732654 9 8 0 3.080014 1.037892 0.042029 10 6 0 -1.391059 0.693955 1.375294 11 6 0 -1.254423 -0.747292 1.149780 12 6 0 -1.999940 -1.367904 0.221414 13 6 0 -3.020787 -0.634405 -0.597011 14 6 0 -2.755511 0.878147 -0.696410 15 6 0 -2.102314 1.453255 0.526938 16 1 0 -0.903281 1.103784 2.256957 17 1 0 -0.532727 -1.276754 1.767953 18 1 0 -1.928479 -2.437387 0.039137 19 1 0 -3.080441 -1.065769 -1.613529 20 1 0 -2.098052 1.083337 -1.568949 21 1 0 -2.221318 2.525583 0.662312 22 1 0 -3.706811 1.405889 -0.905812 23 1 0 -4.017824 -0.808435 -0.135022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290900 0.000000 3 C 2.290665 1.346206 0.000000 4 H 1.097348 2.998271 2.997207 0.000000 5 H 3.268423 1.072511 2.248252 3.908634 0.000000 6 H 3.263530 2.247407 1.069429 3.902318 2.901314 7 H 1.097387 2.995987 2.996920 1.865774 3.907028 8 O 1.457727 2.261327 1.404540 2.083170 3.326722 9 O 1.457942 1.403808 2.260349 2.083540 2.073402 10 C 5.693317 3.466673 3.951621 6.170634 2.705453 11 C 5.496552 3.488937 3.450034 5.937180 3.138067 12 C 6.147486 4.229715 3.904180 6.708162 3.988964 13 C 7.015484 4.967464 4.816402 7.716489 4.545225 14 C 6.788038 4.595011 4.835558 7.555399 3.927924 15 C 6.316448 4.026430 4.583478 6.952573 3.149638 16 H 5.666988 3.566425 4.257482 5.991949 2.759701 17 H 5.153140 3.431777 3.269182 5.414381 3.298940 18 H 6.384202 4.741964 4.117792 6.896835 4.715223 19 H 7.223040 5.351065 5.015765 8.001531 5.077040 20 H 6.272288 4.208430 4.438839 7.145330 3.642521 21 H 6.778881 4.523681 5.301797 7.411855 3.521460 22 H 7.820946 5.623223 5.922449 8.606430 4.889376 23 H 8.026700 5.945733 5.820241 8.671459 5.459046 6 7 8 9 10 6 H 0.000000 7 H 3.903888 0.000000 8 O 2.068352 2.083679 0.000000 9 O 3.323123 2.083295 2.332253 0.000000 10 C 3.886432 6.461083 5.304191 4.678288 0.000000 11 C 3.049002 6.320453 4.769875 4.816777 1.465169 12 C 3.200518 6.853291 5.200999 5.623697 2.439966 13 C 4.185885 7.577004 6.153572 6.358044 2.882801 14 C 4.512366 7.267926 6.208933 5.884230 2.487492 15 C 4.504955 6.918673 5.964809 5.221511 1.342433 16 H 4.392685 6.505053 5.492358 4.558166 1.087758 17 H 2.925535 6.088129 4.418807 4.624748 2.185088 18 H 3.217596 7.087752 5.253144 6.096111 3.446656 19 H 4.281628 7.670619 6.252195 6.716953 3.857940 20 H 4.194901 6.609948 5.731451 5.423069 3.052871 21 H 5.377408 7.319863 6.629548 5.540946 2.133667 22 H 5.604050 8.253484 7.285138 6.862566 3.327612 23 H 5.165134 8.635794 7.160207 7.336182 3.382030 11 12 13 14 15 11 C 0.000000 12 C 1.342690 0.000000 13 C 2.486778 1.499990 0.000000 14 C 2.881620 2.541266 1.538851 0.000000 15 C 2.439110 2.839501 2.542671 1.501332 0.000000 16 H 2.185321 3.384574 3.956042 3.493429 2.133723 17 H 1.087802 2.133730 3.492293 3.956950 3.384770 18 H 2.131736 1.087256 2.201946 3.495394 3.924954 19 H 3.327407 2.150763 1.105867 2.173820 3.447291 20 H 3.384434 3.037039 2.178701 1.111611 2.128285 21 H 3.447350 3.924620 3.494362 2.201258 1.087371 22 H 3.856923 3.446444 2.174577 1.107850 2.151610 23 H 3.048088 2.124125 1.112566 2.180172 3.036876 16 17 18 19 20 16 H 0.000000 17 H 2.458332 0.000000 18 H 4.302284 2.506790 0.000000 19 H 4.942433 4.239077 2.437141 0.000000 20 H 4.008173 4.376663 3.874299 2.363415 0.000000 21 H 2.510304 4.304828 5.010506 4.337667 2.659660 22 H 4.237234 4.941700 4.338913 2.646186 1.769716 23 H 4.367897 3.998317 2.655029 1.769432 3.052945 21 22 23 21 H 0.000000 22 H 2.432985 0.000000 23 H 3.870253 2.365181 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.834944 0.061079 -0.160543 2 6 0 1.606380 0.584098 -0.070110 3 6 0 1.695303 -0.756819 -0.149508 4 1 0 4.437578 0.044774 0.756375 5 1 0 0.817765 1.308001 -0.004307 6 1 0 1.014967 -1.581518 -0.175824 7 1 0 4.385042 0.155991 -1.105341 8 8 0 3.039507 -1.159476 -0.210464 9 8 0 2.885125 1.163308 -0.068192 10 6 0 -1.657288 0.967967 1.033943 11 6 0 -1.458978 -0.471910 1.218729 12 6 0 -2.115456 -1.356679 0.451242 13 6 0 -3.097398 -0.923516 -0.596676 14 6 0 -2.873873 0.517408 -1.088446 15 6 0 -2.329262 1.433405 -0.030926 16 1 0 -1.247674 1.624507 1.798396 17 1 0 -0.767295 -0.777945 2.000542 18 1 0 -1.997059 -2.430679 0.572204 19 1 0 -3.069806 -1.615667 -1.458713 20 1 0 -2.162030 0.512218 -1.942221 21 1 0 -2.491761 2.495094 -0.200591 22 1 0 -3.823883 0.920592 -1.491255 23 1 0 -4.119131 -1.016223 -0.166244 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2616532 0.4662099 0.4333540 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 341.1059618866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\cc5115\Year 3 Comp Lab\ex2\hopefully correct\endo opt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.009740 -0.001491 -0.002968 Ang= -1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. 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) = -0.590036593356E-01 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 0.9984 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 -0.000047371 -0.000043667 -0.000010741 2 6 -0.000472527 -0.001092885 -0.000070548 3 6 -0.000072104 0.001175348 0.000441885 4 1 0.000024439 0.000041697 0.000025811 5 1 0.000849889 -0.000951808 -0.000495085 6 1 -0.000005538 0.000672189 0.000079263 7 1 0.000012407 -0.000037645 -0.000020750 8 8 -0.000121465 -0.000099608 -0.000011687 9 8 -0.000434268 0.000349303 -0.000017909 10 6 -0.000073423 -0.000204470 -0.000095084 11 6 -0.000103509 0.000140313 -0.000063206 12 6 0.001098264 -0.000233252 0.001120710 13 6 -0.000628577 -0.000388295 0.000333660 14 6 0.000005507 0.000828188 -0.000254800 15 6 0.000252102 -0.000045669 0.000090651 16 1 -0.000074486 -0.000049813 -0.000030968 17 1 -0.000039858 0.000035733 0.000005018 18 1 -0.000081425 -0.000048385 -0.000099837 19 1 -0.000157191 -0.000297016 -0.000900265 20 1 0.000237144 0.000263698 -0.000183958 21 1 0.000051102 -0.000027927 0.000185314 22 1 -0.000074416 0.000000223 -0.000048946 23 1 -0.000144696 0.000013747 0.000021472 ------------------------------------------------------------------- Cartesian Forces: Max 0.001175348 RMS 0.000398390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001519295 RMS 0.000215643 Search for a saddle point. Step number 138 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 104 137 138 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00031 0.00005 0.00012 0.00057 0.00130 Eigenvalues --- 0.00509 0.00581 0.00722 0.00888 0.01009 Eigenvalues --- 0.01302 0.01483 0.01598 0.01606 0.01853 Eigenvalues --- 0.02151 0.02273 0.02447 0.02618 0.02851 Eigenvalues --- 0.03021 0.03365 0.03838 0.03953 0.04602 Eigenvalues --- 0.04791 0.05451 0.05604 0.05672 0.05790 Eigenvalues --- 0.06321 0.07262 0.08496 0.08563 0.08886 Eigenvalues --- 0.09964 0.10190 0.11319 0.13209 0.18026 Eigenvalues --- 0.20553 0.21524 0.22530 0.22927 0.23569 Eigenvalues --- 0.23916 0.25087 0.25350 0.26210 0.26474 Eigenvalues --- 0.26617 0.27592 0.28419 0.29200 0.30048 Eigenvalues --- 0.31602 0.32235 0.32705 0.39173 0.42137 Eigenvalues --- 0.57843 0.59078 0.67686 Eigenvectors required to have negative eigenvalues: R14 R8 R11 R12 R13 1 -0.51818 -0.35050 -0.30034 -0.26459 -0.21032 D37 D36 D35 D41 D24 1 0.20363 0.18420 0.14921 0.14732 -0.13759 RFO step: Lambda0=1.157785997D-05 Lambda=-1.24212800D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06036044 RMS(Int)= 0.00376519 Iteration 2 RMS(Cart)= 0.00471152 RMS(Int)= 0.00104072 Iteration 3 RMS(Cart)= 0.00001648 RMS(Int)= 0.00104066 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07369 0.00002 0.00000 0.00007 0.00007 2.07376 R2 2.07376 0.00001 0.00000 -0.00008 -0.00008 2.07368 R3 2.75470 -0.00006 0.00000 0.00245 0.00285 2.75756 R4 2.75511 -0.00002 0.00000 0.00140 0.00193 2.75704 R5 2.54396 -0.00152 0.00000 -0.00489 -0.00451 2.53945 R6 2.02675 -0.00102 0.00000 -0.00680 -0.00533 2.02142 R7 2.65281 -0.00027 0.00000 -0.00110 -0.00120 2.65161 R8 7.60885 -0.00032 0.00000 0.00916 0.00899 7.61784 R9 2.02093 -0.00040 0.00000 -0.00171 -0.00175 2.01918 R10 2.65420 -0.00007 0.00000 -0.00036 -0.00067 2.65352 R11 5.95195 0.00026 0.00000 -0.01906 -0.01708 5.93487 R12 6.88337 -0.00008 0.00000 -0.23214 -0.23252 6.65085 R13 6.04810 -0.00029 0.00000 -0.06123 -0.06299 5.98511 R14 8.09111 0.00022 0.00000 -0.01375 -0.01399 8.07712 R15 2.76877 -0.00031 0.00000 -0.00190 -0.00361 2.76516 R16 2.53683 -0.00004 0.00000 -0.00031 -0.00154 2.53529 R17 2.05556 -0.00008 0.00000 -0.00006 -0.00006 2.05551 R18 2.53732 -0.00031 0.00000 -0.00123 -0.00166 2.53566 R19 2.05565 -0.00004 0.00000 -0.00005 -0.00005 2.05560 R20 2.83457 0.00082 0.00000 0.00704 0.00773 2.84230 R21 2.05462 0.00006 0.00000 0.00012 0.00012 2.05474 R22 2.90801 0.00085 0.00000 0.00455 0.00520 2.91321 R23 2.08979 0.00079 0.00000 0.01003 0.01162 2.10141 R24 2.10245 0.00014 0.00000 -0.00004 -0.00004 2.10241 R25 2.83711 0.00023 0.00000 -0.00013 0.00062 2.83773 R26 2.10064 0.00027 0.00000 -0.00107 -0.00166 2.09898 R27 2.09353 0.00007 0.00000 0.00009 0.00009 2.09362 R28 2.05483 -0.00001 0.00000 0.00011 0.00011 2.05494 A1 2.03240 -0.00001 0.00000 0.00002 0.00003 2.03243 A2 1.89214 0.00008 0.00000 -0.00094 -0.00099 1.89115 A3 1.89239 0.00000 0.00000 -0.00016 -0.00021 1.89218 A4 1.89280 0.00001 0.00000 0.00030 0.00018 1.89297 A5 1.89201 0.00008 0.00000 -0.00016 -0.00028 1.89173 A6 1.85427 -0.00018 0.00000 0.00104 0.00145 1.85572 A7 2.38110 -0.00005 0.00000 -0.00121 -0.00160 2.37950 A8 1.92932 0.00035 0.00000 0.00475 0.00447 1.93379 A9 1.84964 0.00011 0.00000 0.02531 0.02344 1.87308 A10 1.97275 -0.00030 0.00000 -0.00350 -0.00286 1.96989 A11 2.50366 -0.00046 0.00000 -0.03152 -0.03034 2.47332 A12 2.38555 0.00003 0.00000 -0.00791 -0.01147 2.37408 A13 1.92979 0.00017 0.00000 -0.00063 0.00012 1.92991 A14 1.96784 -0.00020 0.00000 0.00854 0.01134 1.97918 A15 2.00580 0.00026 0.00000 0.03069 0.02842 2.03422 A16 0.62120 0.00007 0.00000 0.02000 0.01954 0.64074 A17 2.16910 0.00012 0.00000 0.00924 0.00777 2.17687 A18 2.24010 0.00020 0.00000 -0.06897 -0.07103 2.16908 A19 0.50770 0.00021 0.00000 0.00241 0.00294 0.51064 A20 1.85532 -0.00015 0.00000 -0.00132 -0.00201 1.85332 A21 1.85607 -0.00018 0.00000 -0.00382 -0.00403 1.85204 A22 2.10426 0.00027 0.00000 0.00215 0.00157 2.10583 A23 2.04154 -0.00015 0.00000 -0.00098 -0.00069 2.04085 A24 2.13732 -0.00012 0.00000 -0.00118 -0.00088 2.13644 A25 2.10518 0.00004 0.00000 0.00070 0.00137 2.10655 A26 2.04113 -0.00005 0.00000 -0.00049 -0.00082 2.04030 A27 2.13687 0.00000 0.00000 -0.00021 -0.00055 2.13632 A28 1.24513 0.00001 0.00000 0.01125 0.01017 1.25531 A29 2.12199 -0.00020 0.00000 0.02355 0.02249 2.14448 A30 1.41607 0.00017 0.00000 -0.03166 -0.03046 1.38561 A31 2.12835 0.00004 0.00000 -0.00030 0.00035 2.12870 A32 2.13422 0.00010 0.00000 0.00192 0.00106 2.13528 A33 2.02002 -0.00015 0.00000 -0.00159 -0.00137 2.01865 A34 1.98075 -0.00019 0.00000 -0.00018 -0.00162 1.97913 A35 1.92570 0.00008 0.00000 0.00459 0.00580 1.93150 A36 1.88267 0.00002 0.00000 -0.00096 -0.00120 1.88146 A37 1.91063 0.00001 0.00000 -0.00372 -0.00438 1.90625 A38 1.91246 0.00010 0.00000 0.00011 0.00125 1.91371 A39 1.84662 0.00000 0.00000 0.00022 0.00034 1.84696 A40 1.98110 -0.00024 0.00000 -0.00021 -0.00008 1.98102 A41 1.91144 0.00010 0.00000 0.00080 0.00002 1.91145 A42 1.90965 0.00008 0.00000 0.00015 0.00066 1.91031 A43 1.88763 0.00002 0.00000 -0.00010 0.00008 1.88771 A44 1.92318 0.00011 0.00000 0.00026 0.00022 1.92340 A45 1.84582 -0.00005 0.00000 -0.00095 -0.00097 1.84485 A46 0.98280 0.00005 0.00000 0.03490 0.03537 1.01818 A47 1.79161 -0.00002 0.00000 -0.04918 -0.05010 1.74151 A48 1.92891 -0.00006 0.00000 0.01425 0.01475 1.94365 A49 1.02317 0.00003 0.00000 0.03797 0.03822 1.06140 A50 1.92209 -0.00015 0.00000 -0.06179 -0.06200 1.86009 A51 1.76146 0.00007 0.00000 0.01952 0.01971 1.78117 A52 2.12797 0.00006 0.00000 0.00051 0.00121 2.12918 A53 2.13779 -0.00010 0.00000 -0.00372 -0.00465 2.13314 A54 2.01706 0.00004 0.00000 0.00315 0.00338 2.02043 A55 1.35436 -0.00013 0.00000 0.00160 0.00000 1.35436 A56 1.68526 0.00002 0.00000 0.03789 0.03816 1.72342 D1 2.03157 -0.00004 0.00000 -0.00259 -0.00255 2.02902 D2 -2.02992 0.00001 0.00000 -0.00299 -0.00307 -2.03299 D3 0.00077 0.00001 0.00000 -0.00249 -0.00256 -0.00179 D4 -2.03342 -0.00001 0.00000 0.00601 0.00597 -2.02745 D5 2.02842 -0.00005 0.00000 0.00619 0.00627 2.03469 D6 -0.00279 0.00000 0.00000 0.00538 0.00546 0.00267 D7 0.00034 -0.00011 0.00000 -0.00420 -0.00524 -0.00490 D8 -3.13879 -0.00002 0.00000 -0.00378 -0.00515 3.13925 D9 3.13554 -0.00007 0.00000 0.00469 0.00506 3.14060 D10 -0.00359 0.00002 0.00000 0.00511 0.00515 0.00156 D11 -0.03350 -0.00006 0.00000 -0.03116 -0.03196 -0.06546 D12 3.11055 0.00002 0.00000 -0.03074 -0.03186 3.07869 D13 -0.64296 -0.00015 0.00000 -0.10251 -0.10345 -0.74641 D14 2.50513 -0.00019 0.00000 -0.11158 -0.11391 2.39122 D15 0.00395 -0.00001 0.00000 -0.00652 -0.00660 -0.00265 D16 3.14075 0.00002 0.00000 0.00014 0.00111 -3.14132 D17 -3.09332 -0.00005 0.00000 0.04917 0.04849 -3.04482 D18 1.34517 -0.00007 0.00000 -0.07435 -0.07419 1.27098 D19 -0.75118 -0.00015 0.00000 -0.10203 -0.10174 -0.85292 D20 -2.91191 -0.00015 0.00000 -0.08365 -0.08346 -2.99537 D21 -1.83960 -0.00003 0.00000 -0.12883 -0.12837 -1.96797 D22 2.34724 -0.00011 0.00000 -0.15651 -0.15592 2.19132 D23 0.18651 -0.00011 0.00000 -0.13813 -0.13764 0.04887 D24 -0.19685 -0.00011 0.00000 0.12846 0.13037 -0.06648 D25 0.43109 0.00021 0.00000 0.13044 0.12531 0.55639 D26 2.94224 -0.00020 0.00000 0.12802 0.13026 3.07250 D27 -2.71301 0.00012 0.00000 0.13001 0.12520 -2.58781 D28 0.00167 -0.00002 0.00000 -0.00149 -0.00146 0.00021 D29 -3.13809 0.00004 0.00000 -0.00115 -0.00135 -3.13945 D30 2.30353 0.00017 0.00000 0.03211 0.03143 2.33496 D31 0.28142 0.00002 0.00000 -0.00363 -0.00306 0.27835 D32 -1.85850 0.00000 0.00000 0.01046 0.01068 -1.84782 D33 2.12353 0.00007 0.00000 -0.01227 -0.01190 2.11163 D34 -0.36237 -0.00002 0.00000 -0.00565 -0.00614 -0.36852 D35 -0.58412 0.00017 0.00000 -0.15133 -0.15368 -0.73780 D36 1.45115 0.00025 0.00000 -0.14749 -0.14900 1.30215 D37 -2.82774 0.00016 0.00000 -0.16588 -0.16717 -2.99491 D38 -2.47985 -0.00005 0.00000 0.00589 0.00558 -2.47427 D39 -0.44458 0.00002 0.00000 0.00973 0.01026 -0.43432 D40 1.55971 -0.00007 0.00000 -0.00865 -0.00791 1.55180 D41 -1.09223 -0.00005 0.00000 -0.16509 -0.16216 -1.25439 D42 0.53382 0.00001 0.00000 -0.02221 -0.02236 0.51146 D43 -0.18259 -0.00005 0.00000 0.00367 0.00354 -0.17904 D44 2.96399 -0.00010 0.00000 0.00412 0.00342 2.96740 D45 2.94734 0.00000 0.00000 0.00324 0.00352 2.95086 D46 -0.18927 -0.00005 0.00000 0.00369 0.00339 -0.18588 D47 -1.49215 0.00003 0.00000 0.04019 0.04123 -1.45092 D48 -1.69262 0.00020 0.00000 0.05497 0.05486 -1.63775 D49 -0.02674 -0.00001 0.00000 -0.00418 -0.00387 -0.03061 D50 -3.13793 0.00001 0.00000 -0.00172 -0.00127 -3.13920 D51 1.66177 -0.00002 0.00000 0.04065 0.04125 1.70302 D52 1.46129 0.00015 0.00000 0.05543 0.05489 1.51619 D53 3.12717 -0.00006 0.00000 -0.00373 -0.00384 3.12333 D54 0.01598 -0.00003 0.00000 -0.00126 -0.00125 0.01474 D55 2.00048 -0.00025 0.00000 0.03501 0.03306 2.03354 D56 -0.02686 -0.00002 0.00000 0.00124 0.00114 -0.02572 D57 -3.12968 -0.00007 0.00000 0.00050 -0.00024 -3.12992 D58 -1.14638 -0.00020 0.00000 0.03453 0.03320 -1.11318 D59 3.10946 0.00003 0.00000 0.00076 0.00128 3.11074 D60 0.00665 -0.00002 0.00000 0.00002 -0.00011 0.00654 D61 -1.10969 0.00008 0.00000 -0.03425 -0.03308 -1.14277 D62 1.04186 0.00001 0.00000 -0.03574 -0.03558 1.00628 D63 3.05122 0.00006 0.00000 -0.03359 -0.03277 3.01845 D64 0.40181 0.00001 0.00000 -0.00580 -0.00601 0.39581 D65 2.55336 -0.00006 0.00000 -0.00730 -0.00851 2.54485 D66 -1.72046 -0.00001 0.00000 -0.00514 -0.00570 -1.72616 D67 -2.77618 0.00006 0.00000 -0.00503 -0.00466 -2.78084 D68 -0.62463 -0.00001 0.00000 -0.00653 -0.00716 -0.63179 D69 1.38473 0.00004 0.00000 -0.00437 -0.00435 1.38038 D70 -0.56044 0.00008 0.00000 0.00543 0.00612 -0.55432 D71 1.55097 0.00001 0.00000 0.00574 0.00618 1.55714 D72 -2.71645 0.00005 0.00000 0.00514 0.00539 -2.71106 D73 -2.72023 0.00011 0.00000 0.00239 0.00304 -2.71720 D74 -0.60883 0.00004 0.00000 0.00270 0.00310 -0.60573 D75 1.40694 0.00008 0.00000 0.00209 0.00231 1.40925 D76 1.54511 0.00005 0.00000 0.00417 0.00438 1.54950 D77 -2.62667 -0.00002 0.00000 0.00448 0.00445 -2.62222 D78 -0.61090 0.00002 0.00000 0.00387 0.00366 -0.60724 D79 -0.59790 -0.00005 0.00000 0.03007 0.02940 -0.56850 D80 1.59392 -0.00024 0.00000 0.03042 0.02828 1.62220 D81 -2.62985 -0.00011 0.00000 0.02878 0.02772 -2.60213 D82 1.41392 0.00004 0.00000 0.01176 0.01072 1.42464 D83 1.53349 -0.00003 0.00000 0.01281 0.01160 1.54510 D84 0.40167 0.00000 0.00000 -0.00029 -0.00055 0.40112 D85 -2.76836 -0.00002 0.00000 -0.00271 -0.00311 -2.77147 D86 -0.71081 0.00006 0.00000 0.01096 0.01069 -0.70012 D87 -0.59124 -0.00002 0.00000 0.01200 0.01158 -0.57966 D88 -1.72307 0.00002 0.00000 -0.00110 -0.00057 -1.72364 D89 1.39009 0.00000 0.00000 -0.00351 -0.00314 1.38696 D90 -2.72066 0.00006 0.00000 0.01200 0.01169 -2.70897 D91 -2.60109 -0.00002 0.00000 0.01305 0.01257 -2.58852 D92 2.55027 0.00002 0.00000 -0.00005 0.00042 2.55069 D93 -0.61976 -0.00001 0.00000 -0.00247 -0.00214 -0.62190 D94 -1.69415 0.00029 0.00000 0.02011 0.02089 -1.67327 D95 0.47295 0.00007 0.00000 0.02029 0.02085 0.49380 D96 2.53294 0.00017 0.00000 0.02004 0.02064 2.55358 Item Value Threshold Converged? Maximum Force 0.001519 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.327552 0.001800 NO RMS Displacement 0.062666 0.001200 NO Predicted change in Energy=-7.921839D-05 Optimization stopped. -- Number of steps exceeded, NStep= 138 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0974 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0973 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4592 -DE/DX = -0.0001 ! ! R4 R(1,9) 1.459 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3438 -DE/DX = -0.0015 ! ! R6 R(2,5) 1.0697 -DE/DX = -0.001 ! ! R7 R(2,9) 1.4032 -DE/DX = -0.0003 ! ! R8 R(2,15) 4.0312 -DE/DX = -0.0003 ! ! R9 R(3,6) 1.0685 -DE/DX = -0.0004 ! ! R10 R(3,8) 1.4042 -DE/DX = -0.0001 ! ! R11 R(5,15) 3.1406 -DE/DX = 0.0003 ! ! R12 R(5,20) 3.5195 -DE/DX = -0.0001 ! ! R13 R(6,12) 3.1672 -DE/DX = -0.0003 ! ! R14 R(6,19) 4.2742 -DE/DX = 0.0002 ! ! R15 R(10,11) 1.4633 -DE/DX = -0.0003 ! ! R16 R(10,15) 1.3416 -DE/DX = 0.0 ! ! R17 R(10,16) 1.0877 -DE/DX = -0.0001 ! ! R18 R(11,12) 1.3418 -DE/DX = -0.0003 ! ! R19 R(11,17) 1.0878 -DE/DX = 0.0 ! ! R20 R(12,13) 1.5041 -DE/DX = 0.0008 ! ! R21 R(12,18) 1.0873 -DE/DX = 0.0001 ! ! R22 R(13,14) 1.5416 -DE/DX = 0.0009 ! ! R23 R(13,19) 1.112 -DE/DX = 0.0008 ! ! R24 R(13,23) 1.1125 -DE/DX = 0.0001 ! ! R25 R(14,15) 1.5017 -DE/DX = 0.0002 ! ! R26 R(14,20) 1.1107 -DE/DX = 0.0003 ! ! R27 R(14,22) 1.1079 -DE/DX = 0.0001 ! ! R28 R(15,21) 1.0874 -DE/DX = 0.0 ! ! A1 A(4,1,7) 116.4496 -DE/DX = 0.0 ! ! A2 A(4,1,8) 108.3547 -DE/DX = 0.0001 ! ! A3 A(4,1,9) 108.4138 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.4594 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.3882 -DE/DX = 0.0001 ! ! A6 A(8,1,9) 106.3247 -DE/DX = -0.0002 ! ! A7 A(3,2,5) 136.3354 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.7978 -DE/DX = 0.0003 ! ! A9 A(3,2,15) 107.3196 -DE/DX = 0.0001 ! ! A10 A(5,2,9) 112.8665 -DE/DX = -0.0003 ! ! A11 A(9,2,15) 141.7109 -DE/DX = -0.0005 ! ! A12 A(2,3,6) 136.025 -DE/DX = 0.0 ! ! A13 A(2,3,8) 110.576 -DE/DX = 0.0002 ! ! A14 A(6,3,8) 113.3989 -DE/DX = -0.0002 ! ! A15 A(2,5,20) 116.5523 -DE/DX = 0.0003 ! ! A16 A(15,5,20) 36.7116 -DE/DX = 0.0001 ! ! A17 A(3,6,12) 124.7255 -DE/DX = 0.0001 ! ! A18 A(3,6,19) 124.2789 -DE/DX = 0.0002 ! ! A19 A(12,6,19) 29.2577 -DE/DX = 0.0002 ! ! A20 A(1,8,3) 106.1872 -DE/DX = -0.0002 ! ! A21 A(1,9,2) 106.1141 -DE/DX = -0.0002 ! ! A22 A(11,10,15) 120.6554 -DE/DX = 0.0003 ! ! A23 A(11,10,16) 116.9322 -DE/DX = -0.0001 ! ! A24 A(15,10,16) 122.4088 -DE/DX = -0.0001 ! ! A25 A(10,11,12) 120.6966 -DE/DX = 0.0 ! ! A26 A(10,11,17) 116.9008 -DE/DX = 0.0 ! ! A27 A(12,11,17) 122.402 -DE/DX = 0.0 ! ! A28 A(6,12,11) 71.9237 -DE/DX = 0.0 ! ! A29 A(6,12,13) 122.8699 -DE/DX = -0.0002 ! ! A30 A(6,12,18) 79.3897 -DE/DX = 0.0002 ! ! A31 A(11,12,13) 121.9655 -DE/DX = 0.0 ! ! A32 A(11,12,18) 122.3427 -DE/DX = 0.0001 ! ! A33 A(13,12,18) 115.6599 -DE/DX = -0.0001 ! ! A34 A(12,13,14) 113.396 -DE/DX = -0.0002 ! ! A35 A(12,13,19) 110.6668 -DE/DX = 0.0001 ! ! A36 A(12,13,23) 107.7999 -DE/DX = 0.0 ! ! A37 A(14,13,19) 109.2202 -DE/DX = 0.0 ! ! A38 A(14,13,23) 109.6477 -DE/DX = 0.0001 ! ! A39 A(19,13,23) 105.8233 -DE/DX = 0.0 ! ! A40 A(13,14,15) 113.5041 -DE/DX = -0.0002 ! ! A41 A(13,14,20) 109.5182 -DE/DX = 0.0001 ! ! A42 A(13,14,22) 109.4527 -DE/DX = 0.0001 ! ! A43 A(15,14,20) 108.1578 -DE/DX = 0.0 ! ! A44 A(15,14,22) 110.2026 -DE/DX = 0.0001 ! ! A45 A(20,14,22) 105.7024 -DE/DX = -0.0001 ! ! A46 A(2,15,10) 58.3372 -DE/DX = 0.0 ! ! A47 A(2,15,14) 99.7812 -DE/DX = 0.0 ! ! A48 A(2,15,21) 111.363 -DE/DX = -0.0001 ! ! A49 A(5,15,10) 60.8136 -DE/DX = 0.0 ! ! A50 A(5,15,14) 106.575 -DE/DX = -0.0001 ! ! A51 A(5,15,21) 102.0534 -DE/DX = 0.0001 ! ! A52 A(10,15,14) 121.9929 -DE/DX = 0.0001 ! ! A53 A(10,15,21) 122.2199 -DE/DX = -0.0001 ! ! A54 A(14,15,21) 115.7623 -DE/DX = 0.0 ! ! A55 A(6,19,13) 77.5989 -DE/DX = -0.0001 ! ! A56 A(5,20,14) 98.7448 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 116.2544 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -116.4815 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) -0.1027 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -116.1646 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 116.5794 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) 0.1529 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) -0.2809 -DE/DX = -0.0001 ! ! D8 D(5,2,3,8) 179.8658 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) 179.943 -DE/DX = -0.0001 ! ! D10 D(9,2,3,8) 0.0896 -DE/DX = 0.0 ! ! D11 D(15,2,3,6) -3.7508 -DE/DX = -0.0001 ! ! D12 D(15,2,3,8) 176.3958 -DE/DX = 0.0 ! ! D13 D(3,2,5,20) -42.766 -DE/DX = -0.0001 ! ! D14 D(9,2,5,20) 137.0069 -DE/DX = -0.0002 ! ! D15 D(3,2,9,1) -0.1519 -DE/DX = 0.0 ! ! D16 D(5,2,9,1) -179.9842 -DE/DX = 0.0 ! ! D17 D(15,2,9,1) -174.4555 -DE/DX = 0.0 ! ! D18 D(3,2,15,10) 72.8217 -DE/DX = -0.0001 ! ! D19 D(3,2,15,14) -48.8689 -DE/DX = -0.0001 ! ! D20 D(3,2,15,21) -171.6221 -DE/DX = -0.0002 ! ! D21 D(9,2,15,10) -112.7561 -DE/DX = 0.0 ! ! D22 D(9,2,15,14) 125.5533 -DE/DX = -0.0001 ! ! D23 D(9,2,15,21) 2.8 -DE/DX = -0.0001 ! ! D24 D(2,3,6,12) -3.8092 -DE/DX = -0.0001 ! ! D25 D(2,3,6,19) 31.8791 -DE/DX = 0.0002 ! ! D26 D(8,3,6,12) 176.0412 -DE/DX = -0.0002 ! ! D27 D(8,3,6,19) -148.2705 -DE/DX = 0.0001 ! ! D28 D(2,3,8,1) 0.012 -DE/DX = 0.0 ! ! D29 D(6,3,8,1) -179.877 -DE/DX = 0.0 ! ! D30 D(20,5,15,10) 133.7831 -DE/DX = 0.0002 ! ! D31 D(20,5,15,14) 15.9485 -DE/DX = 0.0 ! ! D32 D(20,5,15,21) -105.8721 -DE/DX = 0.0 ! ! D33 D(2,5,20,14) 120.9874 -DE/DX = 0.0001 ! ! D34 D(15,5,20,14) -21.1145 -DE/DX = 0.0 ! ! D35 D(3,6,12,11) -42.2729 -DE/DX = 0.0002 ! ! D36 D(3,6,12,13) 74.6079 -DE/DX = 0.0002 ! ! D37 D(3,6,12,18) -171.5958 -DE/DX = 0.0002 ! ! D38 D(19,6,12,11) -141.7654 -DE/DX = -0.0001 ! ! D39 D(19,6,12,13) -24.8846 -DE/DX = 0.0 ! ! D40 D(19,6,12,18) 88.9117 -DE/DX = -0.0001 ! ! D41 D(3,6,19,13) -71.8712 -DE/DX = 0.0 ! ! D42 D(12,6,19,13) 29.3046 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) -10.2584 -DE/DX = 0.0 ! ! D44 D(15,10,11,17) 170.0197 -DE/DX = -0.0001 ! ! D45 D(16,10,11,12) 169.0716 -DE/DX = 0.0 ! ! D46 D(16,10,11,17) -10.6502 -DE/DX = 0.0 ! ! D47 D(11,10,15,2) -83.1317 -DE/DX = 0.0 ! ! D48 D(11,10,15,5) -93.8364 -DE/DX = 0.0002 ! ! D49 D(11,10,15,14) -1.7539 -DE/DX = 0.0 ! ! D50 D(11,10,15,21) -179.8631 -DE/DX = 0.0 ! ! D51 D(16,10,15,2) 97.5758 -DE/DX = 0.0 ! ! D52 D(16,10,15,5) 86.8711 -DE/DX = 0.0002 ! ! D53 D(16,10,15,14) 178.9536 -DE/DX = -0.0001 ! ! D54 D(16,10,15,21) 0.8444 -DE/DX = 0.0 ! ! D55 D(10,11,12,6) 116.5133 -DE/DX = -0.0002 ! ! D56 D(10,11,12,13) -1.4738 -DE/DX = 0.0 ! ! D57 D(10,11,12,18) -179.3312 -DE/DX = -0.0001 ! ! D58 D(17,11,12,6) -63.7805 -DE/DX = -0.0002 ! ! D59 D(17,11,12,13) 178.2324 -DE/DX = 0.0 ! ! D60 D(17,11,12,18) 0.375 -DE/DX = 0.0 ! ! D61 D(6,12,13,14) -65.4758 -DE/DX = 0.0001 ! ! D62 D(6,12,13,19) 57.6555 -DE/DX = 0.0 ! ! D63 D(6,12,13,23) 172.9444 -DE/DX = 0.0001 ! ! D64 D(11,12,13,14) 22.678 -DE/DX = 0.0 ! ! D65 D(11,12,13,19) 145.8093 -DE/DX = -0.0001 ! ! D66 D(11,12,13,23) -98.9018 -DE/DX = 0.0 ! ! D67 D(18,12,13,14) -159.3302 -DE/DX = 0.0001 ! ! D68 D(18,12,13,19) -36.1989 -DE/DX = 0.0 ! ! D69 D(18,12,13,23) 79.0901 -DE/DX = 0.0 ! ! D70 D(12,13,14,15) -31.7603 -DE/DX = 0.0001 ! ! D71 D(12,13,14,20) 89.2178 -DE/DX = 0.0 ! ! D72 D(12,13,14,22) -155.3323 -DE/DX = 0.0001 ! ! D73 D(19,13,14,15) -155.6838 -DE/DX = 0.0001 ! ! D74 D(19,13,14,20) -34.7058 -DE/DX = 0.0 ! ! D75 D(19,13,14,22) 80.7441 -DE/DX = 0.0001 ! ! D76 D(23,13,14,15) 88.7796 -DE/DX = 0.0001 ! ! D77 D(23,13,14,20) -150.2424 -DE/DX = 0.0 ! ! D78 D(23,13,14,22) -34.7925 -DE/DX = 0.0 ! ! D79 D(12,13,19,6) -32.5724 -DE/DX = -0.0001 ! ! D80 D(14,13,19,6) 92.9451 -DE/DX = -0.0002 ! ! D81 D(23,13,19,6) -149.0912 -DE/DX = -0.0001 ! ! D82 D(13,14,15,2) 81.626 -DE/DX = 0.0 ! ! D83 D(13,14,15,5) 88.5275 -DE/DX = 0.0 ! ! D84 D(13,14,15,10) 22.9825 -DE/DX = 0.0 ! ! D85 D(13,14,15,21) -158.7936 -DE/DX = 0.0 ! ! D86 D(20,14,15,2) -40.1137 -DE/DX = 0.0001 ! ! D87 D(20,14,15,5) -33.2121 -DE/DX = 0.0 ! ! D88 D(20,14,15,10) -98.7571 -DE/DX = 0.0 ! ! D89 D(20,14,15,21) 79.4667 -DE/DX = 0.0 ! ! D90 D(22,14,15,2) -155.2126 -DE/DX = 0.0001 ! ! D91 D(22,14,15,5) -148.311 -DE/DX = 0.0 ! ! D92 D(22,14,15,10) 146.144 -DE/DX = 0.0 ! ! D93 D(22,14,15,21) -35.6322 -DE/DX = 0.0 ! ! D94 D(13,14,20,5) -95.8712 -DE/DX = 0.0003 ! ! D95 D(15,14,20,5) 28.2927 -DE/DX = 0.0001 ! ! D96 D(22,14,20,5) 146.3095 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.965922 -0.027004 -0.412676 2 6 0 1.776053 0.522122 -0.023883 3 6 0 1.792549 -0.748449 -0.468459 4 1 0 4.621606 -0.311879 0.419848 5 1 0 1.030238 1.225342 0.291587 6 1 0 1.071326 -1.512650 -0.667232 7 1 0 4.461631 0.304405 -1.333924 8 8 0 3.108646 -1.161755 -0.732654 9 8 0 3.080014 1.037892 0.042029 10 6 0 -1.391059 0.693955 1.375294 11 6 0 -1.254423 -0.747292 1.149780 12 6 0 -1.999940 -1.367904 0.221414 13 6 0 -3.020787 -0.634405 -0.597011 14 6 0 -2.755511 0.878147 -0.696410 15 6 0 -2.102314 1.453255 0.526938 16 1 0 -0.903281 1.103784 2.256957 17 1 0 -0.532727 -1.276754 1.767953 18 1 0 -1.928479 -2.437387 0.039137 19 1 0 -3.080441 -1.065769 -1.613529 20 1 0 -2.098052 1.083337 -1.568949 21 1 0 -2.221318 2.525583 0.662312 22 1 0 -3.706811 1.405889 -0.905812 23 1 0 -4.017824 -0.808435 -0.135022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.290900 0.000000 3 C 2.290665 1.346206 0.000000 4 H 1.097348 2.998271 2.997207 0.000000 5 H 3.268423 1.072511 2.248252 3.908634 0.000000 6 H 3.263530 2.247407 1.069429 3.902318 2.901314 7 H 1.097387 2.995987 2.996920 1.865774 3.907028 8 O 1.457727 2.261327 1.404540 2.083170 3.326722 9 O 1.457942 1.403808 2.260349 2.083540 2.073402 10 C 5.693317 3.466673 3.951621 6.170634 2.705453 11 C 5.496552 3.488937 3.450034 5.937180 3.138067 12 C 6.147486 4.229715 3.904180 6.708162 3.988964 13 C 7.015484 4.967464 4.816402 7.716489 4.545225 14 C 6.788038 4.595011 4.835558 7.555399 3.927924 15 C 6.316448 4.026430 4.583478 6.952573 3.149638 16 H 5.666988 3.566425 4.257482 5.991949 2.759701 17 H 5.153140 3.431777 3.269182 5.414381 3.298940 18 H 6.384202 4.741964 4.117792 6.896835 4.715223 19 H 7.223040 5.351065 5.015765 8.001531 5.077040 20 H 6.272288 4.208430 4.438839 7.145330 3.642521 21 H 6.778881 4.523681 5.301797 7.411855 3.521460 22 H 7.820946 5.623223 5.922449 8.606430 4.889376 23 H 8.026700 5.945733 5.820241 8.671459 5.459046 6 7 8 9 10 6 H 0.000000 7 H 3.903888 0.000000 8 O 2.068352 2.083679 0.000000 9 O 3.323123 2.083295 2.332253 0.000000 10 C 3.886432 6.461083 5.304191 4.678288 0.000000 11 C 3.049002 6.320453 4.769875 4.816777 1.465169 12 C 3.200518 6.853291 5.200999 5.623697 2.439966 13 C 4.185885 7.577004 6.153572 6.358044 2.882801 14 C 4.512366 7.267926 6.208933 5.884230 2.487492 15 C 4.504955 6.918673 5.964809 5.221511 1.342433 16 H 4.392685 6.505053 5.492358 4.558166 1.087758 17 H 2.925535 6.088129 4.418807 4.624748 2.185088 18 H 3.217596 7.087752 5.253144 6.096111 3.446656 19 H 4.281628 7.670619 6.252195 6.716953 3.857940 20 H 4.194901 6.609948 5.731451 5.423069 3.052871 21 H 5.377408 7.319863 6.629548 5.540946 2.133667 22 H 5.604050 8.253484 7.285138 6.862566 3.327612 23 H 5.165134 8.635794 7.160207 7.336182 3.382030 11 12 13 14 15 11 C 0.000000 12 C 1.342690 0.000000 13 C 2.486778 1.499990 0.000000 14 C 2.881620 2.541266 1.538851 0.000000 15 C 2.439110 2.839501 2.542671 1.501332 0.000000 16 H 2.185321 3.384574 3.956042 3.493429 2.133723 17 H 1.087802 2.133730 3.492293 3.956950 3.384770 18 H 2.131736 1.087256 2.201946 3.495394 3.924954 19 H 3.327407 2.150763 1.105867 2.173820 3.447291 20 H 3.384434 3.037039 2.178701 1.111611 2.128285 21 H 3.447350 3.924620 3.494362 2.201258 1.087371 22 H 3.856923 3.446444 2.174577 1.107850 2.151610 23 H 3.048088 2.124125 1.112566 2.180172 3.036876 16 17 18 19 20 16 H 0.000000 17 H 2.458332 0.000000 18 H 4.302284 2.506790 0.000000 19 H 4.942433 4.239077 2.437141 0.000000 20 H 4.008173 4.376663 3.874299 2.363415 0.000000 21 H 2.510304 4.304828 5.010506 4.337667 2.659660 22 H 4.237234 4.941700 4.338913 2.646186 1.769716 23 H 4.367897 3.998317 2.655029 1.769432 3.052945 21 22 23 21 H 0.000000 22 H 2.432985 0.000000 23 H 3.870253 2.365181 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.834944 0.061079 -0.160543 2 6 0 1.606380 0.584098 -0.070110 3 6 0 1.695303 -0.756819 -0.149508 4 1 0 4.437578 0.044774 0.756375 5 1 0 0.817765 1.308001 -0.004307 6 1 0 1.014967 -1.581518 -0.175824 7 1 0 4.385042 0.155991 -1.105341 8 8 0 3.039507 -1.159476 -0.210464 9 8 0 2.885125 1.163308 -0.068192 10 6 0 -1.657288 0.967967 1.033943 11 6 0 -1.458978 -0.471910 1.218729 12 6 0 -2.115456 -1.356679 0.451242 13 6 0 -3.097398 -0.923516 -0.596676 14 6 0 -2.873873 0.517408 -1.088446 15 6 0 -2.329262 1.433405 -0.030926 16 1 0 -1.247674 1.624507 1.798396 17 1 0 -0.767295 -0.777945 2.000542 18 1 0 -1.997059 -2.430679 0.572204 19 1 0 -3.069806 -1.615667 -1.458713 20 1 0 -2.162030 0.512218 -1.942221 21 1 0 -2.491761 2.495094 -0.200591 22 1 0 -3.823883 0.920592 -1.491255 23 1 0 -4.119131 -1.016223 -0.166244 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2616532 0.4662099 0.4333540 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17817 -1.08246 -1.06833 -0.97642 -0.95694 Alpha occ. eigenvalues -- -0.95443 -0.88296 -0.81090 -0.80203 -0.76521 Alpha occ. eigenvalues -- -0.65702 -0.63848 -0.63132 -0.61255 -0.57953 Alpha occ. eigenvalues -- -0.57381 -0.56292 -0.53876 -0.51893 -0.50413 Alpha occ. eigenvalues -- -0.49285 -0.49152 -0.47064 -0.46509 -0.46046 Alpha occ. eigenvalues -- -0.43578 -0.42035 -0.41893 -0.33136 -0.31918 Alpha virt. eigenvalues -- 0.01365 0.03069 0.05249 0.07172 0.07451 Alpha virt. eigenvalues -- 0.10320 0.14074 0.14854 0.15537 0.16349 Alpha virt. eigenvalues -- 0.17059 0.17387 0.17784 0.18455 0.19535 Alpha virt. eigenvalues -- 0.20400 0.20593 0.20638 0.20827 0.21425 Alpha virt. eigenvalues -- 0.21803 0.22336 0.22624 0.23037 0.23451 Alpha virt. eigenvalues -- 0.23531 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.800378 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.022185 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.028146 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.868816 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.804424 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.808779 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.868836 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 6.399947 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 6.399527 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.178811 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.174224 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129564 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.863307 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.855356 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.864168 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.862030 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.853614 Mulliken charges: 1 1 C 0.199622 2 C -0.022185 3 C -0.028146 4 H 0.131184 5 H 0.195576 6 H 0.191221 7 H 0.131164 8 O -0.399947 9 O -0.399527 10 C -0.178811 11 C -0.174224 12 C -0.129564 13 C -0.258248 14 C -0.259696 15 C -0.124946 16 H 0.144926 17 H 0.144949 18 H 0.135128 19 H 0.136693 20 H 0.144644 21 H 0.135832 22 H 0.137970 23 H 0.146386 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.461970 2 C 0.173391 3 C 0.163075 8 O -0.399947 9 O -0.399527 10 C -0.033886 11 C -0.029276 12 C 0.005564 13 C 0.024831 14 C 0.022918 15 C 0.010887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0971 Y= -0.1286 Z= -0.6139 Tot= 1.2637 N-N= 3.411059618866D+02 E-N=-6.063981040241D+02 KE=-3.672893588302D+01 WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Fri Feb 09 11:17:48 2018. Job cpu time: 0 days 0 hours 5 minutes 16.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 3 Scr= 1